For BMRB entry 18316: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 124.253 -1.063 RESID 142 (E): HA 4.259 4.259 4.531 -0.272 RESID 142 (E): C 176.320 176.320 176.134 0.186 RESID 142 (E): CA 56.900 56.900 55.400 1.500 RESID 142 (E): CB 29.660 29.660 30.925 -1.265 RESID 142 (E): H 8.483 8.483 8.354 0.129 RESID 143 (D): N 120.720 120.720 122.294 -1.574 RESID 143 (D): HA 4.626 4.626 4.737 -0.111 RESID 143 (D): C 176.240 176.240 175.306 0.934 RESID 143 (D): CA 54.510 54.510 53.947 0.563 RESID 143 (D): CB 29.680 29.680 41.163 -11.483 RESID 143 (D): H 8.239 8.239 8.506 -0.267 RESID 144 (E): N 120.380 120.380 122.133 -1.753 RESID 144 (E): HA 4.316 4.316 4.523 -0.207 RESID 144 (E): C 176.720 176.720 176.467 0.253 RESID 144 (E): CA 56.610 56.610 56.152 0.458 RESID 144 (E): CB 40.990 40.990 30.062 10.928 RESID 144 (E): H 8.246 8.246 8.479 -0.233 RESID 145 (G): N 108.670 108.670 106.714 1.956 RESID 145 (G): C 173.960 173.960 172.426 1.534 RESID 145 (G): CA 45.170 45.170 45.048 0.122 RESID 145 (G): H 8.398 8.398 7.930 0.468 RESID 146 (L): N 121.370 121.370 120.200 1.170 RESID 146 (L): HA 4.363 4.363 4.986 -0.623 RESID 146 (L): C 176.740 176.740 175.830 0.910 RESID 146 (L): CA 55.130 55.130 53.831 1.299 RESID 146 (L): CB 43.170 43.170 44.119 -0.949 RESID 146 (L): H 8.114 8.114 7.699 0.415 RESID 147 (Q): N 122.480 122.480 123.112 -0.632 RESID 147 (Q): HA 4.888 4.888 4.498 0.390 RESID 147 (Q): CA 52.270 52.270 52.391 -0.121 RESID 147 (Q): H 8.937 8.937 8.323 0.614 RESID 148 (P): HA 5.426 5.426 5.114 0.312 RESID 148 (P): C 177.000 177.000 175.584 1.416 RESID 148 (P): CA 61.940 61.940 62.396 -0.456 RESID 148 (P): CB 33.000 33.000 31.527 1.473 RESID 149 (Y): N 119.560 119.560 123.440 -3.880 RESID 149 (Y): HA 5.207 5.207 5.232 -0.025 RESID 149 (Y): C 174.460 174.460 174.772 -0.312 RESID 149 (Y): CA 57.590 57.590 56.610 0.980 RESID 149 (Y): CB 44.730 44.730 42.532 2.198 RESID 149 (Y): H 8.879 8.879 9.340 -0.461 RESID 150 (Q): N 117.880 117.880 120.925 -3.045 RESID 150 (Q): HA 5.581 5.581 5.711 -0.130 RESID 150 (Q): C 175.600 175.600 175.194 0.406 RESID 150 (Q): CA 54.000 54.000 53.742 0.258 RESID 150 (Q): CB 32.830 32.830 31.680 1.150 RESID 150 (Q): H 9.360 9.360 9.622 -0.262 RESID 151 (V): N 120.870 120.870 125.860 -4.990 RESID 151 (V): HA 4.899 4.899 4.782 0.117 RESID 151 (V): C 173.760 173.760 174.841 -1.081 RESID 151 (V): CA 61.250 61.250 61.571 -0.321 RESID 151 (V): CB 34.910 34.910 33.040 1.870 RESID 151 (V): H 8.704 8.704 9.219 -0.515 RESID 152 (R): N 127.570 127.570 128.458 -0.888 RESID 152 (R): HA 5.507 5.507 5.697 -0.190 RESID 152 (R): C 174.680 174.680 174.487 0.193 RESID 152 (R): CA 54.850 54.850 54.125 0.725 RESID 152 (R): CB 33.540 33.540 32.542 0.998 RESID 152 (R): H 9.281 9.281 9.568 -0.287 RESID 153 (V): N 127.260 127.260 125.944 1.316 RESID 153 (V): HA 4.904 4.904 4.848 0.056 RESID 153 (V): C 174.410 174.410 173.364 1.046 RESID 153 (V): CA 60.500 60.500 59.638 0.862 RESID 153 (V): CB 35.100 35.100 35.189 -0.089 RESID 153 (V): H 9.732 9.732 9.004 0.728 RESID 154 (I): N 127.210 127.210 130.195 -2.985 RESID 154 (I): HA 5.377 5.377 4.968 0.409 RESID 154 (I): C 176.390 176.390 175.527 0.863 RESID 154 (I): CA 60.140 60.140 60.604 -0.464 RESID 154 (I): CB 38.290 38.290 38.184 0.106 RESID 154 (I): H 8.982 8.982 9.220 -0.238 RESID 155 (C): N 122.760 122.760 123.949 -1.189 RESID 155 (C): HA 5.579 5.579 5.593 -0.014 RESID 155 (C): C 171.850 171.850 174.076 -2.226 RESID 155 (C): CA 54.630 54.630 55.675 -1.045 RESID 155 (C): CB 33.500 33.500 31.673 1.827 RESID 155 (C): H 9.438 9.438 9.438 -0.000 RESID 156 (R): N 119.770 119.770 121.068 -1.298 RESID 156 (R): HA 5.079 5.079 5.179 -0.100 RESID 156 (R): CA 54.050 54.050 55.045 -0.995 RESID 156 (R): H 8.521 8.521 8.262 0.259 RESID 157 (P): HA 4.238 4.238 4.189 0.049 RESID 157 (P): C 180.150 180.150 178.004 2.146 RESID 157 (P): CA 66.520 66.520 65.606 0.914 RESID 157 (P): CB 31.590 31.590 31.698 -0.108 RESID 158 (K): N 115.210 115.210 114.594 0.616 RESID 158 (K): HA 4.251 4.251 4.171 0.080 RESID 158 (K): C 176.920 176.920 177.487 -0.567 RESID 158 (K): CA 58.360 58.360 58.704 -0.344 RESID 158 (K): CB 31.810 31.810 31.940 -0.130 RESID 158 (K): H 8.496 8.496 8.415 0.081 RESID 159 (A): N 120.170 120.170 122.437 -2.267 RESID 159 (A): HA 4.529 4.529 3.395 1.134 RESID 159 (A): C 177.550 177.550 178.458 -0.908 RESID 159 (A): CA 52.330 52.330 54.072 -1.742 RESID 159 (A): CB 19.280 19.280 18.695 0.585 RESID 159 (A): H 7.910 7.910 7.839 0.071 RESID 160 (E): N 119.120 119.120 120.220 -1.100 RESID 160 (E): HA 3.550 3.550 3.868 -0.318 RESID 160 (E): C 177.560 177.560 178.648 -1.088 RESID 160 (E): CA 61.120 61.120 59.749 1.371 RESID 160 (E): CB 29.190 29.190 28.985 0.205 RESID 160 (E): H 7.554 7.554 8.282 -0.728 RESID 161 (T): N 111.740 111.740 115.093 -3.353 RESID 161 (T): HA 3.984 3.984 3.994 -0.010 RESID 161 (T): C 176.510 176.510 176.902 -0.392 RESID 161 (T): CA 66.200 66.200 66.444 -0.244 RESID 161 (T): CB 68.160 68.160 68.860 -0.700 RESID 161 (T): H 8.284 8.284 7.601 0.683 RESID 162 (Y): N 121.260 121.260 118.603 2.657 RESID 162 (Y): HA 4.423 4.423 4.516 -0.093 RESID 162 (Y): C 178.820 178.820 177.223 1.597 RESID 162 (Y): CA 60.130 60.130 59.337 0.793 RESID 162 (Y): CB 37.730 37.730 37.041 0.689 RESID 162 (Y): H 7.338 7.338 7.433 -0.095 RESID 163 (V): N 122.680 122.680 122.817 -0.137 RESID 163 (V): HA 3.542 3.542 3.585 -0.043 RESID 163 (V): C 177.950 177.950 177.819 0.131 RESID 163 (V): CA 67.230 67.230 66.854 0.376 RESID 163 (V): CB 31.400 31.400 31.436 -0.036 RESID 163 (V): H 8.410 8.410 8.255 0.155 RESID 164 (R): N 118.200 118.200 119.789 -1.589 RESID 164 (R): HA 3.673 3.673 4.032 -0.359 RESID 164 (R): C 177.490 177.490 178.193 -0.703 RESID 164 (R): CA 60.990 60.990 59.657 1.333 RESID 164 (R): CB 30.090 30.090 30.131 -0.041 RESID 164 (R): H 8.606 8.606 8.471 0.135 RESID 165 (A): N 118.270 118.270 121.050 -2.780 RESID 165 (A): HA 4.054 4.054 4.135 -0.081 RESID 165 (A): C 180.370 180.370 179.371 0.999 RESID 165 (A): CA 55.150 55.150 54.986 0.164 RESID 165 (A): CB 17.830 17.830 18.178 -0.348 RESID 165 (A): H 7.788 7.788 7.721 0.067 RESID 166 (H): N 116.930 116.930 119.250 -2.320 RESID 166 (H): HA 4.215 4.215 4.493 -0.278 RESID 166 (H): C 177.160 177.160 177.701 -0.541 RESID 166 (H): CA 59.540 59.540 59.958 -0.418 RESID 166 (H): CB 28.940 28.940 30.047 -1.107 RESID 166 (H): H 8.191 8.191 8.060 0.131 RESID 167 (I): N 118.600 118.600 120.049 -1.449 RESID 167 (I): HA 3.495 3.495 3.767 -0.272 RESID 167 (I): C 178.680 178.680 178.110 0.570 RESID 167 (I): CA 66.610 66.610 65.639 0.971 RESID 167 (I): CB 37.740 37.740 37.939 -0.199 RESID 167 (I): H 8.237 8.237 8.561 -0.324 RESID 168 (V): N 121.960 121.960 120.974 0.986 RESID 168 (V): HA 3.414 3.414 3.820 -0.406 RESID 168 (V): C 178.450 178.450 177.838 0.612 RESID 168 (V): CA 67.200 67.200 65.697 1.503 RESID 168 (V): CB 31.550 31.550 31.661 -0.111 RESID 168 (V): H 8.589 8.589 7.840 0.749 RESID 169 (Q): N 118.920 118.920 118.329 0.591 RESID 169 (Q): HA 4.039 4.039 4.336 -0.297 RESID 169 (Q): C 179.240 179.240 178.490 0.750 RESID 169 (Q): CA 59.230 59.230 58.026 1.204 RESID 169 (Q): CB 28.300 28.300 28.447 -0.147 RESID 169 (Q): H 8.228 8.228 8.165 0.063 RESID 170 (R): N 116.050 116.050 120.531 -4.481 RESID 170 (R): HA 4.258 4.258 4.112 0.146 RESID 170 (R): C 178.030 178.030 178.724 -0.694 RESID 170 (R): CA 56.160 56.160 58.382 -2.222 RESID 170 (R): CB 29.870 29.870 30.012 -0.142 RESID 170 (R): H 8.017 8.017 8.345 -0.328 RESID 171 (T): N 108.860 108.860 112.635 -3.775 RESID 171 (T): HA 4.416 4.416 4.037 0.379 RESID 171 (T): C 175.260 175.260 176.839 -1.579 RESID 171 (T): CA 62.930 62.930 66.491 -3.561 RESID 171 (T): CB 68.070 68.070 68.275 -0.204 RESID 171 (T): H 7.852 7.852 8.378 -0.526 RESID 172 (S): N 116.840 116.840 116.288 0.552 RESID 172 (S): HA 4.579 4.579 4.270 0.309 RESID 172 (S): C 175.710 175.710 175.859 -0.149 RESID 172 (S): CA 60.200 60.200 61.216 -1.016 RESID 172 (S): CB 63.300 63.300 62.776 0.524 RESID 172 (S): H 7.637 7.637 8.012 -0.375 RESID 173 (S): N 115.830 115.830 114.725 1.105 RESID 173 (S): HA 4.537 4.537 4.466 0.071 RESID 173 (S): C 174.410 174.410 174.936 -0.526 RESID 173 (S): CA 58.670 58.670 59.004 -0.334 RESID 173 (S): CB 63.780 63.780 63.660 0.120 RESID 173 (S): H 7.936 7.936 7.457 0.479 RESID 174 (N): N 117.310 117.310 117.824 -0.514 RESID 174 (N): HA 4.743 4.743 4.763 -0.020 RESID 174 (N): C 174.430 174.430 174.861 -0.431 RESID 174 (N): CA 54.000 54.000 53.221 0.779 RESID 174 (N): CB 39.000 39.000 39.356 -0.356 RESID 174 (N): H 8.113 8.113 7.631 0.482 RESID 175 (D): N 116.820 116.820 115.720 1.100 RESID 175 (D): HA 4.444 4.444 4.280 0.164 RESID 175 (D): C 174.880 174.880 174.253 0.627 RESID 175 (D): CA 55.120 55.120 55.611 -0.491 RESID 175 (D): CB 39.600 39.600 39.402 0.198 RESID 175 (D): H 8.358 8.358 7.790 0.568 RESID 176 (I): N 118.960 118.960 118.382 0.578 RESID 176 (I): HA 4.463 4.463 4.473 -0.010 RESID 176 (I): C 174.700 174.700 175.387 -0.687 RESID 176 (I): CA 60.850 60.850 60.702 0.148 RESID 176 (I): CB 40.740 40.740 39.464 1.276 RESID 176 (I): H 7.715 7.715 8.019 -0.304 RESID 177 (T): N 122.480 122.480 123.364 -0.884 RESID 177 (T): HA 4.482 4.482 4.618 -0.136 RESID 177 (T): C 173.040 173.040 173.370 -0.330 RESID 177 (T): CA 62.390 62.390 61.611 0.779 RESID 177 (T): CB 70.320 70.320 70.056 0.264 RESID 177 (T): H 8.773 8.773 9.047 -0.274 RESID 178 (L): N 129.770 129.770 126.147 3.623 RESID 178 (L): HA 4.688 4.688 4.584 0.104 RESID 178 (L): C 175.970 175.970 177.109 -1.139 RESID 178 (L): CA 54.160 54.160 55.002 -0.842 RESID 178 (L): CB 43.050 43.050 42.761 0.289 RESID 178 (L): H 9.067 9.067 8.720 0.347 RESID 179 (R): N 127.920 127.920 122.290 5.630 RESID 179 (R): HA 4.520 4.520 4.680 -0.160 RESID 179 (R): C 176.520 176.520 176.568 -0.048 RESID 179 (R): CA 55.810 55.810 56.344 -0.534 RESID 179 (R): CB 30.310 30.310 31.464 -1.154 RESID 179 (R): H 9.187 9.187 9.178 0.009 RESID 180 (G): N 105.030 105.030 105.992 -0.962 RESID 180 (G): C 171.370 171.370 171.607 -0.237 RESID 180 (G): CA 45.570 45.570 45.120 0.451 RESID 180 (G): H 7.287 7.287 7.627 -0.340 RESID 181 (I): N 120.340 120.340 120.576 -0.236 RESID 181 (I): HA 5.115 5.115 4.780 0.335 RESID 181 (I): C 175.000 175.000 175.278 -0.278 RESID 181 (I): CA 60.620 60.620 60.037 0.583 RESID 181 (I): CB 40.910 40.910 40.757 0.153 RESID 181 (I): H 8.495 8.495 8.293 0.202 RESID 182 (R): N 127.700 127.700 128.123 -0.423 RESID 182 (R): HA 4.949 4.949 4.613 0.336 RESID 182 (R): C 175.590 175.590 174.920 0.670 RESID 182 (R): CA 54.060 54.060 53.856 0.204 RESID 182 (R): CB 33.500 33.500 30.050 3.450 RESID 182 (R): H 8.951 8.951 8.977 -0.026 RESID 183 (T): N 118.880 118.880 119.676 -0.796 RESID 183 (T): HA 5.434 5.434 4.998 0.436 RESID 183 (T): C 174.210 174.210 174.078 0.132 RESID 183 (T): CA 60.840 60.840 60.138 0.702 RESID 183 (T): CB 70.710 70.710 69.761 0.949 RESID 183 (T): H 8.849 8.849 8.493 0.356 RESID 184 (G): N 112.680 112.680 114.762 -2.082 RESID 184 (G): CA 44.730 44.730 43.302 1.428 RESID 184 (G): H 8.864 8.864 8.340 0.524 RESID 185 (P): HA 4.757 4.757 4.585 0.172 RESID 185 (P): C 177.180 177.180 175.903 1.277 RESID 185 (P): CA 63.250 63.250 62.472 0.778 RESID 185 (P): CB 32.850 32.850 31.793 1.057 RESID 186 (A): N 124.210 124.210 127.714 -3.504 RESID 186 (A): HA 4.544 4.544 4.472 0.072 RESID 186 (A): C 176.500 176.500 175.876 0.624 RESID 186 (A): CA 51.380 51.380 51.344 0.036 RESID 186 (A): CB 20.990 20.990 20.078 0.912 RESID 186 (A): H 8.118 8.118 8.586 -0.468 RESID 187 (G): N 107.610 107.610 110.448 -2.838 RESID 187 (G): C 173.770 173.770 173.136 0.634 RESID 187 (G): CA 44.870 44.870 45.671 -0.801 RESID 187 (G): H 8.182 8.182 7.762 0.420 RESID 188 (D): N 118.800 118.800 120.667 -1.867 RESID 188 (D): HA 4.346 4.346 4.783 -0.437 RESID 188 (D): C 175.140 175.140 175.145 -0.005 RESID 188 (D): CA 55.300 55.300 54.842 0.458 RESID 188 (D): CB 39.470 39.470 42.241 -2.771 RESID 188 (D): H 8.620 8.620 9.145 -0.525 RESID 189 (D): N 113.460 113.460 119.564 -6.104 RESID 189 (D): HA 4.514 4.514 4.976 -0.462 RESID 189 (D): C 175.260 175.260 174.238 1.022 RESID 189 (D): CA 55.100 55.100 53.669 1.431 RESID 189 (D): CB 39.710 39.710 42.323 -2.613 RESID 189 (D): H 8.492 8.492 8.584 -0.092 RESID 190 (N): N 115.840 115.840 116.456 -0.616 RESID 190 (N): HA 5.260 5.260 5.462 -0.202 RESID 190 (N): C 174.270 174.270 173.721 0.549 RESID 190 (N): CA 52.780 52.780 51.649 1.131 RESID 190 (N): CB 40.650 40.650 41.162 -0.512 RESID 190 (N): H 7.524 7.524 7.639 -0.115 RESID 191 (I): N 114.380 114.380 120.754 -6.374 RESID 191 (I): HA 4.904 4.904 4.686 0.218 RESID 191 (I): C 174.740 174.740 174.391 0.349 RESID 191 (I): CA 59.940 59.940 60.321 -0.381 RESID 191 (I): CB 41.750 41.750 42.455 -0.705 RESID 191 (I): H 9.056 9.056 9.256 -0.200 RESID 192 (T): N 115.430 115.430 123.806 -8.376 RESID 192 (T): HA 5.296 5.296 5.064 0.232 RESID 192 (T): C 174.220 174.220 173.986 0.234 RESID 192 (T): CA 60.460 60.460 61.565 -1.105 RESID 192 (T): CB 70.330 70.330 69.655 0.675 RESID 192 (T): H 8.871 8.871 9.103 -0.232 RESID 193 (L): N 128.460 128.460 130.679 -2.219 RESID 193 (L): HA 5.154 5.154 4.846 0.308 RESID 193 (L): C 175.570 175.570 176.201 -0.631 RESID 193 (L): CA 53.970 53.970 54.294 -0.324 RESID 193 (L): CB 44.710 44.710 41.749 2.961 RESID 193 (L): H 9.609 9.609 9.260 0.349 RESID 194 (T): N 120.740 120.740 123.178 -2.438 RESID 194 (T): HA 5.274 5.274 4.881 0.393 RESID 194 (T): C 173.430 173.430 173.310 0.120 RESID 194 (T): CA 61.530 61.530 61.995 -0.465 RESID 194 (T): CB 69.800 69.800 68.935 0.865 RESID 194 (T): H 8.175 8.175 9.307 -1.132 RESID 195 (A): N 129.700 129.700 130.092 -0.392 RESID 195 (A): HA 5.227 5.227 4.870 0.357 RESID 195 (A): C 175.320 175.320 176.203 -0.883 RESID 195 (A): CA 49.700 49.700 50.340 -0.640 RESID 195 (A): CB 20.670 20.670 20.214 0.456 RESID 195 (A): H 9.633 9.633 9.144 0.489 RESID 196 (H): N 122.930 122.930 124.830 -1.900 RESID 196 (H): HA 4.950 4.950 5.021 -0.071 RESID 196 (H): C 173.450 173.450 174.621 -1.171 RESID 196 (H): CA 55.660 55.660 54.832 0.828 RESID 196 (H): CB 29.660 29.660 30.356 -0.696 RESID 196 (H): H 8.891 8.891 9.047 -0.156 RESID 197 (L): N 124.650 124.650 123.799 0.851 RESID 197 (L): HA 5.549 5.549 5.223 0.326 RESID 197 (L): C 176.560 176.560 175.303 1.257 RESID 197 (L): CA 53.270 53.270 53.419 -0.149 RESID 197 (L): CB 45.500 45.500 46.079 -0.579 RESID 197 (L): H 9.258 9.258 9.449 -0.191 RESID 198 (L): N 121.810 121.810 120.711 1.099 RESID 198 (L): HA 5.368 5.368 5.013 0.355 RESID 198 (L): C 175.490 175.490 175.237 0.253 RESID 198 (L): CA 54.160 54.160 53.635 0.525 RESID 198 (L): CB 46.130 46.130 44.357 1.773 RESID 198 (L): H 8.975 8.975 9.246 -0.271 RESID 199 (M): N 120.000 120.000 124.537 -4.537 RESID 199 (M): HA 5.050 5.050 4.884 0.166 RESID 199 (M): C 174.660 174.660 174.718 -0.058 RESID 199 (M): CA 54.740 54.740 54.090 0.650 RESID 199 (M): CB 37.690 37.690 36.036 1.654 RESID 199 (M): H 9.110 9.110 8.945 0.165 RESID 200 (V): N 123.600 123.600 126.209 -2.609 RESID 200 (V): HA 4.246 4.246 4.222 0.024 RESID 200 (V): C 176.670 176.670 177.739 -1.069 RESID 200 (V): CA 62.860 62.860 63.565 -0.705 RESID 200 (V): CB 32.230 32.230 30.979 1.251 RESID 200 (V): H 8.613 8.613 7.955 0.658 RESID 201 (G): N 113.460 113.460 116.833 -3.373 RESID 201 (G): C 173.330 173.330 174.033 -0.703 RESID 201 (G): CA 44.910 44.910 45.220 -0.310 RESID 201 (G): H 8.492 8.492 8.543 -0.051 RESID 202 (H): N 116.800 116.800 120.006 -3.206 RESID 202 (H): HA 4.927 4.927 4.109 0.818 RESID 202 (H): C 174.410 174.410 173.676 0.734 RESID 202 (H): CA 55.190 55.190 56.185 -0.995 RESID 202 (H): CB 28.710 28.710 28.987 -0.277 RESID 202 (H): H 8.614 8.614 8.179 0.435 RESID 203 (T): N 113.640 113.640 122.829 -9.189 RESID 203 (T): HA 4.736 4.736 4.489 0.247 RESID 203 (T): CA 58.490 58.490 59.862 -1.372 RESID 203 (T): H 7.996 7.996 7.974 0.022 RESID 204 (P): HA 3.913 3.913 3.817 0.096 RESID 204 (P): C 177.020 177.020 177.838 -0.818 RESID 204 (P): CA 63.920 63.920 65.588 -1.668 RESID 204 (P): CB 32.910 32.910 31.695 1.215 RESID 205 (A): N 123.720 123.720 117.498 6.222 RESID 205 (A): HA 4.054 4.054 4.117 -0.063 RESID 205 (A): C 180.110 180.110 180.053 0.057 RESID 205 (A): CA 55.770 55.770 54.725 1.045 RESID 205 (A): CB 18.500 18.500 18.233 0.268 RESID 205 (A): H 8.051 8.051 8.421 -0.370 RESID 206 (K): N 115.160 115.160 118.529 -3.369 RESID 206 (K): HA 3.891 3.891 3.988 -0.097 RESID 206 (K): C 179.170 179.170 178.210 0.960 RESID 206 (K): CA 59.540 59.540 59.264 0.276 RESID 206 (K): CB 32.900 32.900 32.539 0.360 RESID 206 (K): H 8.194 8.194 7.789 0.405 RESID 207 (L): N 119.280 119.280 121.914 -2.634 RESID 207 (L): HA 3.700 3.700 3.816 -0.116 RESID 207 (L): C 177.750 177.750 178.273 -0.523 RESID 207 (L): CA 56.350 56.350 57.798 -1.448 RESID 207 (L): CB 40.110 40.110 41.335 -1.225 RESID 207 (L): H 6.923 6.923 7.613 -0.690 RESID 208 (E): N 118.550 118.550 118.511 0.039 RESID 208 (E): HA 3.796 3.796 3.978 -0.182 RESID 208 (E): C 179.530 179.530 179.237 0.293 RESID 208 (E): CA 59.280 59.280 59.813 -0.533 RESID 208 (E): CB 28.820 28.820 29.019 -0.199 RESID 208 (E): H 7.758 7.758 8.482 -0.724 RESID 209 (R): N 118.630 118.630 120.063 -1.433 RESID 209 (R): HA 4.094 4.094 4.145 -0.051 RESID 209 (R): C 177.940 177.940 178.918 -0.978 RESID 209 (R): CA 59.010 59.010 58.314 0.696 RESID 209 (R): CB 29.760 29.760 29.715 0.045 RESID 209 (R): H 7.771 7.771 7.400 0.371 RESID 210 (L): N 120.460 120.460 120.357 0.103 RESID 210 (L): HA 4.138 4.138 4.142 -0.004 RESID 210 (L): C 178.400 178.400 179.181 -0.781 RESID 210 (L): CA 58.150 58.150 58.433 -0.283 RESID 210 (L): CB 41.440 41.440 41.672 -0.232 RESID 210 (L): H 7.228 7.228 8.070 -0.842 RESID 211 (V): N 117.460 117.460 119.437 -1.977 RESID 211 (V): HA 3.494 3.494 3.544 -0.050 RESID 211 (V): C 177.680 177.680 177.759 -0.079 RESID 211 (V): CA 66.920 66.920 67.121 -0.201 RESID 211 (V): CB 31.120 31.120 31.338 -0.218 RESID 211 (V): H 8.321 8.321 8.210 0.111 RESID 212 (A): N 123.460 123.460 122.205 1.255 RESID 212 (A): HA 4.081 4.081 4.029 0.052 RESID 212 (A): C 180.700 180.700 179.736 0.964 RESID 212 (A): CA 55.200 55.200 55.431 -0.231 RESID 212 (A): CB 17.910 17.910 18.160 -0.250 RESID 212 (A): H 8.009 8.009 8.404 -0.395 RESID 213 (E): N 117.380 117.380 119.080 -1.700 RESID 213 (E): HA 3.971 3.971 4.026 -0.054 RESID 213 (E): C 180.650 180.650 179.114 1.536 RESID 213 (E): CA 59.150 59.150 59.166 -0.016 RESID 213 (E): CB 29.600 29.600 29.795 -0.195 RESID 213 (E): H 8.017 8.017 8.075 -0.058 RESID 214 (L): N 119.310 119.310 119.533 -0.223 RESID 214 (L): HA 3.932 3.932 3.962 -0.030 RESID 214 (L): C 178.180 178.180 179.453 -1.273 RESID 214 (L): CA 57.630 57.630 57.826 -0.196 RESID 214 (L): CB 42.670 42.670 41.792 0.878 RESID 214 (L): H 8.358 8.358 8.353 0.005 RESID 215 (S): N 111.790 111.790 114.512 -2.722 RESID 215 (S): HA 3.971 3.971 4.292 -0.321 RESID 215 (S): C 174.270 174.270 175.896 -1.626 RESID 215 (S): CA 61.210 61.210 60.802 0.408 RESID 215 (S): CB 63.170 63.170 63.371 -0.201 RESID 215 (S): H 7.987 7.987 8.174 -0.187 RESID 216 (L): N 118.370 118.370 121.483 -3.113 RESID 216 (L): HA 4.324 4.324 4.242 0.082 RESID 216 (L): C 177.760 177.760 176.939 0.821 RESID 216 (L): CA 54.470 54.470 55.648 -1.178 RESID 216 (L): CB 42.580 42.580 42.471 0.109 RESID 216 (L): H 6.947 6.947 7.445 -0.498 RESID 217 (Q): N 120.780 120.780 119.689 1.091 RESID 217 (Q): HA 4.272 4.272 4.462 -0.190 RESID 217 (Q): CA 53.500 53.500 54.206 -0.706 RESID 217 (Q): H 7.409 7.409 7.511 -0.102 RESID 218 (P): HA 4.293 4.293 4.255 0.038 RESID 218 (P): C 177.710 177.710 176.533 1.177 RESID 218 (P): CA 63.530 63.530 63.880 -0.350 RESID 218 (P): CB 31.460 31.460 31.420 0.040 RESID 219 (G): N 110.660 110.660 110.256 0.404 RESID 219 (G): C 172.680 172.680 173.782 -1.102 RESID 219 (G): CA 45.080 45.080 44.860 0.220 RESID 219 (G): H 8.732 8.732 7.884 0.848 RESID 220 (V): N 119.020 119.020 122.339 -3.319 RESID 220 (V): HA 3.879 3.879 3.990 -0.111 RESID 220 (V): C 175.700 175.700 175.565 0.135 RESID 220 (V): CA 63.000 63.000 64.517 -1.518 RESID 220 (V): CB 31.620 31.620 31.780 -0.160 RESID 220 (V): H 7.317 7.317 7.526 -0.209 RESID 221 (Y): N 127.780 127.780 126.601 1.179 RESID 221 (Y): HA 4.682 4.682 4.420 0.262 RESID 221 (Y): C 175.600 175.600 175.662 -0.062 RESID 221 (Y): CA 58.600 58.600 60.453 -1.853 RESID 221 (Y): CB 39.840 39.840 39.586 0.254 RESID 221 (Y): H 8.954 8.954 9.260 -0.306 RESID 222 (A): N 119.070 119.070 116.433 2.637 RESID 222 (A): HA 4.612 4.612 4.702 -0.090 RESID 222 (A): C 175.320 175.320 174.605 0.715 RESID 222 (A): CA 52.220 52.220 51.752 0.468 RESID 222 (A): CB 22.480 22.480 21.858 0.622 RESID 222 (A): H 7.739 7.739 7.874 -0.135 RESID 223 (V): N 118.890 118.890 121.610 -2.720 RESID 223 (V): HA 5.115 5.115 5.240 -0.125 RESID 223 (V): C 173.530 173.530 174.232 -0.702 RESID 223 (V): CA 60.650 60.650 60.121 0.529 RESID 223 (V): CB 33.960 33.960 34.850 -0.890 RESID 223 (V): H 8.256 8.256 8.289 -0.033 RESID 224 (H): N 122.500 122.500 126.287 -3.787 RESID 224 (H): HA 5.017 5.017 4.948 0.069 RESID 224 (H): C 172.680 172.680 173.191 -0.511 RESID 224 (H): CA 54.340 54.340 55.361 -1.021 RESID 224 (H): CB 33.650 33.650 33.659 -0.009 RESID 224 (H): H 8.845 8.845 9.207 -0.362 RESID 225 (W): N 119.250 119.250 123.762 -4.512 RESID 225 (W): HA 5.906 5.906 5.754 0.152 RESID 225 (W): C 173.420 173.420 173.633 -0.213 RESID 225 (W): CA 54.410 54.410 54.040 0.370 RESID 225 (W): CB 32.790 32.790 32.040 0.750 RESID 225 (W): H 8.324 8.324 8.071 0.253 RESID 226 (Y): N 116.780 116.780 121.894 -5.114 RESID 226 (Y): HA 4.605 4.605 4.570 0.035 RESID 226 (Y): C 174.770 174.770 174.252 0.518 RESID 226 (Y): CA 56.580 56.580 57.457 -0.877 RESID 226 (Y): CB 41.800 41.800 42.739 -0.939 RESID 226 (Y): H 9.155 9.155 9.148 0.007 RESID 227 (A): N 125.910 125.910 126.837 -0.927 RESID 227 (A): HA 4.626 4.626 4.858 -0.232 RESID 227 (A): C 177.920 177.920 176.918 1.002 RESID 227 (A): CA 52.140 52.140 51.739 0.401 RESID 227 (A): CB 20.020 20.020 19.241 0.779 RESID 227 (A): H 9.100 9.100 8.043 1.057 RESID 228 (G): N 109.640 109.640 113.177 -3.537 RESID 228 (G): C 173.140 173.140 174.624 -1.484 RESID 228 (G): CA 44.940 44.940 44.667 0.272 RESID 228 (G): H 7.998 7.998 8.675 -0.677 RESID 229 (E): N 118.720 118.720 125.137 -6.417 RESID 229 (E): HA 4.296 4.296 3.795 0.501 RESID 229 (E): C 176.240 176.240 175.373 0.867 RESID 229 (E): CA 56.200 56.200 58.579 -2.379 RESID 229 (E): CB 30.410 30.410 29.515 0.895 RESID 229 (E): H 8.416 8.416 8.705 -0.289 RESID 230 (H): N 118.440 118.440 116.284 2.156 RESID 230 (H): HA 4.626 4.626 4.480 0.146 RESID 230 (H): C 173.960 173.960 174.030 -0.070 RESID 230 (H): CA 54.960 54.960 55.019 -0.059 RESID 230 (H): CB 29.210 29.210 29.749 -0.539 RESID 230 (H): H 8.360 8.360 7.873 0.487 RESID 231 (A): N 125.560 125.560 121.644 3.916 RESID 231 (A): HA 4.171 4.171 4.236 -0.065 RESID 231 (A): C 177.280 177.280 176.217 1.063 RESID 231 (A): CA 52.510 52.510 52.623 -0.113 RESID 231 (A): CB 19.130 19.130 16.944 2.187 RESID 231 (A): H 8.356 8.356 7.391 0.965 RESID 232 (Q): N 119.610 119.610 120.922 -1.312 RESID 232 (Q): HA 4.226 4.226 4.317 -0.091 RESID 232 (Q): C 175.300 175.300 174.999 0.301 RESID 232 (Q): CA 55.630 55.630 55.553 0.077 RESID 232 (Q): CB 29.410 29.410 28.774 0.636 RESID 232 (Q): H 8.177 8.177 8.589 -0.412 RESID 233 (A): N 125.510 125.510 131.724 -6.214 RESID 233 (A): HA 4.237 4.237 4.801 -0.564 RESID 233 (A): C 176.520 176.520 176.884 -0.364 RESID 233 (A): CA 52.480 52.480 51.356 1.124 RESID 233 (A): CB 19.210 19.210 18.942 0.268 RESID 233 (A): H 8.256 8.256 8.286 -0.030 N HA C CA CB H RESID 143 (D): -1.574 -0.111 0.934 0.563 -11.483 -0.267 RESID 144 (E): -1.753 -0.207 0.253 0.458 10.928 -0.233 RESID 145 (G): 1.956 ----- 1.534 0.122 ----- 0.468 RESID 146 (L): 1.170 -0.623 0.910 1.299 -0.949 0.415 RESID 147 (Q): -0.632 0.390 ----- -0.121 ----- 0.614 RESID 148 (P): ----- 0.312 1.416 -0.456 1.473 ----- RESID 149 (Y): -3.880 -0.025 -0.312 0.980 2.198 -0.461 RESID 150 (Q): -3.045 -0.130 0.406 0.258 1.150 -0.262 RESID 151 (V): -4.990 0.117 -1.081 -0.321 1.870 -0.515 RESID 152 (R): -0.888 -0.190 0.193 0.725 0.998 -0.287 RESID 153 (V): 1.316 0.056 1.046 0.862 -0.089 0.728 RESID 154 (I): -2.985 0.409 0.863 -0.464 0.106 -0.238 RESID 155 (C): -1.189 -0.014 -2.226 -1.045 1.827 -0.000 RESID 156 (R): -1.298 -0.100 ----- -0.995 ----- 0.259 RESID 157 (P): ----- 0.049 2.146 0.914 -0.108 ----- RESID 158 (K): 0.616 0.080 -0.567 -0.344 -0.130 0.081 RESID 159 (A): -2.267 1.134 -0.908 -1.742 0.585 0.071 RESID 160 (E): -1.100 -0.318 -1.088 1.371 0.205 -0.728 RESID 161 (T): -3.353 -0.010 -0.392 -0.244 -0.700 0.683 RESID 162 (Y): 2.657 -0.093 1.597 0.793 0.689 -0.095 RESID 163 (V): -0.137 -0.043 0.131 0.376 -0.036 0.155 RESID 164 (R): -1.589 -0.359 -0.703 1.333 -0.041 0.135 RESID 165 (A): -2.780 -0.081 0.999 0.164 -0.348 0.067 RESID 166 (H): -2.320 -0.278 -0.541 -0.418 -1.107 0.131 RESID 167 (I): -1.449 -0.272 0.570 0.971 -0.199 -0.324 RESID 168 (V): 0.986 -0.406 0.612 1.503 -0.111 0.749 RESID 169 (Q): 0.591 -0.297 0.750 1.204 -0.147 0.063 RESID 170 (R): -4.481 0.146 -0.694 -2.222 -0.142 -0.328 RESID 171 (T): -3.775 0.379 -1.579 -3.561 -0.204 -0.526 RESID 172 (S): 0.552 0.309 -0.149 -1.016 0.524 -0.375 RESID 173 (S): 1.105 0.071 -0.526 -0.334 0.120 0.479 RESID 174 (N): -0.514 -0.020 -0.431 0.779 -0.356 0.482 RESID 175 (D): 1.100 0.164 0.627 -0.491 0.198 0.568 RESID 176 (I): 0.578 -0.010 -0.687 0.148 1.276 -0.304 RESID 177 (T): -0.884 -0.136 -0.330 0.779 0.264 -0.274 RESID 178 (L): 3.623 0.104 -1.139 -0.842 0.289 0.347 RESID 179 (R): 5.630 -0.160 -0.048 -0.534 -1.154 0.009 RESID 180 (G): -0.962 ----- -0.237 0.451 ----- -0.340 RESID 181 (I): -0.236 0.335 -0.278 0.583 0.153 0.202 RESID 182 (R): -0.423 0.336 0.670 0.204 3.450 -0.026 RESID 183 (T): -0.796 0.436 0.132 0.702 0.949 0.356 RESID 184 (G): -2.082 ----- ----- 1.428 ----- 0.524 RESID 185 (P): ----- 0.172 1.277 0.778 1.057 ----- RESID 186 (A): -3.504 0.072 0.624 0.036 0.912 -0.468 RESID 187 (G): -2.838 ----- 0.634 -0.801 ----- 0.420 RESID 188 (D): -1.867 -0.437 -0.005 0.458 -2.771 -0.525 RESID 189 (D): -6.104 -0.462 1.022 1.431 -2.613 -0.092 RESID 190 (N): -0.616 -0.202 0.549 1.131 -0.512 -0.115 RESID 191 (I): -6.374 0.218 0.349 -0.381 -0.705 -0.200 RESID 192 (T): -8.376 0.232 0.234 -1.105 0.675 -0.232 RESID 193 (L): -2.219 0.308 -0.631 -0.324 2.961 0.349 RESID 194 (T): -2.438 0.393 0.120 -0.465 0.865 -1.132 RESID 195 (A): -0.392 0.357 -0.883 -0.640 0.456 0.489 RESID 196 (H): -1.900 -0.071 -1.171 0.828 -0.696 -0.156 RESID 197 (L): 0.851 0.326 1.257 -0.149 -0.579 -0.191 RESID 198 (L): 1.099 0.355 0.253 0.525 1.773 -0.271 RESID 199 (M): -4.537 0.166 -0.058 0.650 1.654 0.165 RESID 200 (V): -2.609 0.024 -1.069 -0.705 1.251 0.658 RESID 201 (G): -3.373 ----- -0.703 -0.310 ----- -0.051 RESID 202 (H): -3.206 0.818 0.734 -0.995 -0.277 0.435 RESID 203 (T): -9.189 0.247 ----- -1.372 ----- 0.022 RESID 204 (P): ----- 0.096 -0.818 -1.668 1.215 ----- RESID 205 (A): 6.222 -0.063 0.057 1.045 0.268 -0.370 RESID 206 (K): -3.369 -0.097 0.960 0.276 0.360 0.405 RESID 207 (L): -2.634 -0.116 -0.523 -1.448 -1.225 -0.690 RESID 208 (E): 0.039 -0.182 0.293 -0.533 -0.199 -0.724 RESID 209 (R): -1.433 -0.051 -0.978 0.696 0.045 0.371 RESID 210 (L): 0.103 -0.004 -0.781 -0.283 -0.232 -0.842 RESID 211 (V): -1.977 -0.050 -0.079 -0.201 -0.218 0.111 RESID 212 (A): 1.255 0.052 0.964 -0.231 -0.250 -0.395 RESID 213 (E): -1.700 -0.054 1.536 -0.016 -0.195 -0.058 RESID 214 (L): -0.223 -0.030 -1.273 -0.196 0.878 0.005 RESID 215 (S): -2.722 -0.321 -1.626 0.408 -0.201 -0.187 RESID 216 (L): -3.113 0.082 0.821 -1.178 0.109 -0.498 RESID 217 (Q): 1.091 -0.190 ----- -0.706 ----- -0.102 RESID 218 (P): ----- 0.038 1.177 -0.350 0.040 ----- RESID 219 (G): 0.404 ----- -1.102 0.220 ----- 0.848 RESID 220 (V): -3.319 -0.111 0.135 -1.518 -0.160 -0.209 RESID 221 (Y): 1.179 0.262 -0.062 -1.853 0.254 -0.306 RESID 222 (A): 2.637 -0.090 0.715 0.468 0.622 -0.135 RESID 223 (V): -2.720 -0.125 -0.702 0.529 -0.890 -0.033 RESID 224 (H): -3.787 0.069 -0.511 -1.021 -0.009 -0.362 RESID 225 (W): -4.512 0.152 -0.213 0.370 0.750 0.253 RESID 226 (Y): -5.114 0.035 0.518 -0.877 -0.939 0.007 RESID 227 (A): -0.927 -0.232 1.002 0.401 0.779 1.057 RESID 228 (G): -3.537 ----- -1.484 0.272 ----- -0.677 RESID 229 (E): -6.417 0.501 0.867 -2.379 0.895 -0.289 RESID 230 (H): 2.156 0.146 -0.070 -0.059 -0.539 0.487 RESID 231 (A): 3.916 -0.065 1.063 -0.113 2.187 0.965 RESID 232 (Q): -1.312 -0.091 0.301 0.077 0.636 -0.412 RESID 233 (A): -6.214 -0.564 -0.364 1.124 0.268 -0.030 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 87 Average Difference: 1.427 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 99 Average Difference: -0.036 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 87 Average Difference: -0.051 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 92 Average Difference: 0.052 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 2.045 ppm Count: 81 Average Difference: -0.227 +/- 2.045 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 87 Average Difference: 0.007 +/- 0.431 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 123.326 -0.136 RESID 142 (E): HA 4.259 4.259 4.486 -0.227 RESID 142 (E): C 176.320 176.320 175.462 0.858 RESID 142 (E): CA 56.900 56.900 56.154 0.746 RESID 142 (E): CB 29.660 29.660 31.892 -2.232 RESID 142 (E): H 8.483 8.483 8.284 0.199 RESID 143 (D): N 120.720 120.720 121.762 -1.042 RESID 143 (D): HA 4.626 4.626 4.430 0.196 RESID 143 (D): C 176.240 176.240 175.389 0.851 RESID 143 (D): CA 54.510 54.510 55.210 -0.700 RESID 143 (D): CB 29.680 29.680 40.638 -10.958 RESID 143 (D): H 8.239 8.239 8.631 -0.392 RESID 144 (E): N 120.380 120.380 119.603 0.777 RESID 144 (E): HA 4.316 4.316 4.360 -0.044 RESID 144 (E): C 176.720 176.720 176.395 0.325 RESID 144 (E): CA 56.610 56.610 56.684 -0.074 RESID 144 (E): CB 40.990 40.990 27.952 13.038 RESID 144 (E): H 8.246 8.246 8.424 -0.178 RESID 145 (G): N 108.670 108.670 108.103 0.567 RESID 145 (G): C 173.960 173.960 173.751 0.209 RESID 145 (G): CA 45.170 45.170 45.619 -0.449 RESID 145 (G): H 8.398 8.398 8.124 0.274 RESID 146 (L): N 121.370 121.370 121.440 -0.070 RESID 146 (L): HA 4.363 4.363 4.716 -0.353 RESID 146 (L): C 176.740 176.740 175.862 0.878 RESID 146 (L): CA 55.130 55.130 53.907 1.223 RESID 146 (L): CB 43.170 43.170 43.714 -0.544 RESID 146 (L): H 8.114 8.114 7.536 0.578 RESID 147 (Q): N 122.480 122.480 120.686 1.794 RESID 147 (Q): HA 4.888 4.888 4.536 0.352 RESID 147 (Q): CA 52.270 52.270 52.722 -0.452 RESID 147 (Q): H 8.937 8.937 8.825 0.112 RESID 148 (P): HA 5.426 5.426 5.158 0.268 RESID 148 (P): C 177.000 177.000 175.458 1.542 RESID 148 (P): CA 61.940 61.940 62.223 -0.283 RESID 148 (P): CB 33.000 33.000 31.947 1.053 RESID 149 (Y): N 119.560 119.560 123.063 -3.503 RESID 149 (Y): HA 5.207 5.207 5.088 0.119 RESID 149 (Y): C 174.460 174.460 174.385 0.075 RESID 149 (Y): CA 57.590 57.590 56.820 0.770 RESID 149 (Y): CB 44.730 44.730 42.766 1.964 RESID 149 (Y): H 8.879 8.879 9.319 -0.440 RESID 150 (Q): N 117.880 117.880 121.522 -3.642 RESID 150 (Q): HA 5.581 5.581 5.043 0.538 RESID 150 (Q): C 175.600 175.600 175.148 0.452 RESID 150 (Q): CA 54.000 54.000 54.652 -0.652 RESID 150 (Q): CB 32.830 32.830 30.983 1.847 RESID 150 (Q): H 9.360 9.360 9.351 0.009 RESID 151 (V): N 120.870 120.870 126.035 -5.165 RESID 151 (V): HA 4.899 4.899 4.668 0.231 RESID 151 (V): C 173.760 173.760 174.488 -0.728 RESID 151 (V): CA 61.250 61.250 61.895 -0.645 RESID 151 (V): CB 34.910 34.910 32.530 2.380 RESID 151 (V): H 8.704 8.704 9.211 -0.507 RESID 152 (R): N 127.570 127.570 128.033 -0.463 RESID 152 (R): HA 5.507 5.507 5.534 -0.027 RESID 152 (R): C 174.680 174.680 174.600 0.080 RESID 152 (R): CA 54.850 54.850 53.767 1.083 RESID 152 (R): CB 33.540 33.540 32.360 1.180 RESID 152 (R): H 9.281 9.281 9.585 -0.304 RESID 153 (V): N 127.260 127.260 126.689 0.571 RESID 153 (V): HA 4.904 4.904 4.819 0.085 RESID 153 (V): C 174.410 174.410 173.783 0.627 RESID 153 (V): CA 60.500 60.500 60.037 0.463 RESID 153 (V): CB 35.100 35.100 34.018 1.082 RESID 153 (V): H 9.732 9.732 8.942 0.790 RESID 154 (I): N 127.210 127.210 130.124 -2.914 RESID 154 (I): HA 5.377 5.377 4.656 0.721 RESID 154 (I): C 176.390 176.390 175.637 0.753 RESID 154 (I): CA 60.140 60.140 61.058 -0.918 RESID 154 (I): CB 38.290 38.290 37.772 0.518 RESID 154 (I): H 8.982 8.982 9.079 -0.097 RESID 155 (C): N 122.760 122.760 123.475 -0.715 RESID 155 (C): HA 5.579 5.579 5.547 0.032 RESID 155 (C): C 171.850 171.850 173.760 -1.910 RESID 155 (C): CA 54.630 54.630 55.810 -1.180 RESID 155 (C): CB 33.500 33.500 31.780 1.720 RESID 155 (C): H 9.438 9.438 9.447 -0.009 RESID 156 (R): N 119.770 119.770 120.936 -1.166 RESID 156 (R): HA 5.079 5.079 4.757 0.322 RESID 156 (R): CA 54.050 54.050 54.207 -0.157 RESID 156 (R): H 8.521 8.521 8.564 -0.043 RESID 157 (P): HA 4.238 4.238 4.187 0.051 RESID 157 (P): C 180.150 180.150 178.021 2.129 RESID 157 (P): CA 66.520 66.520 65.557 0.963 RESID 157 (P): CB 31.590 31.590 31.742 -0.152 RESID 158 (K): N 115.210 115.210 115.243 -0.033 RESID 158 (K): HA 4.251 4.251 4.140 0.111 RESID 158 (K): C 176.920 176.920 177.823 -0.903 RESID 158 (K): CA 58.360 58.360 59.093 -0.733 RESID 158 (K): CB 31.810 31.810 31.857 -0.047 RESID 158 (K): H 8.496 8.496 8.313 0.183 RESID 159 (A): N 120.170 120.170 122.409 -2.239 RESID 159 (A): HA 4.529 4.529 3.419 1.110 RESID 159 (A): C 177.550 177.550 178.571 -1.021 RESID 159 (A): CA 52.330 52.330 54.366 -2.036 RESID 159 (A): CB 19.280 19.280 18.376 0.904 RESID 159 (A): H 7.910 7.910 7.894 0.016 RESID 160 (E): N 119.120 119.120 119.786 -0.666 RESID 160 (E): HA 3.550 3.550 3.853 -0.303 RESID 160 (E): C 177.560 177.560 178.525 -0.965 RESID 160 (E): CA 61.120 61.120 59.711 1.409 RESID 160 (E): CB 29.190 29.190 28.957 0.233 RESID 160 (E): H 7.554 7.554 7.926 -0.372 RESID 161 (T): N 111.740 111.740 114.858 -3.118 RESID 161 (T): HA 3.984 3.984 4.051 -0.067 RESID 161 (T): C 176.510 176.510 176.955 -0.445 RESID 161 (T): CA 66.200 66.200 66.808 -0.608 RESID 161 (T): CB 68.160 68.160 68.724 -0.564 RESID 161 (T): H 8.284 8.284 7.748 0.536 RESID 162 (Y): N 121.260 121.260 119.325 1.935 RESID 162 (Y): HA 4.423 4.423 4.642 -0.219 RESID 162 (Y): C 178.820 178.820 177.587 1.233 RESID 162 (Y): CA 60.130 60.130 59.716 0.414 RESID 162 (Y): CB 37.730 37.730 37.661 0.069 RESID 162 (Y): H 7.338 7.338 7.591 -0.253 RESID 163 (V): N 122.680 122.680 122.852 -0.172 RESID 163 (V): HA 3.542 3.542 3.916 -0.374 RESID 163 (V): C 177.950 177.950 178.027 -0.077 RESID 163 (V): CA 67.230 67.230 65.562 1.668 RESID 163 (V): CB 31.400 31.400 31.072 0.328 RESID 163 (V): H 8.410 8.410 8.266 0.144 RESID 164 (R): N 118.200 118.200 120.895 -2.695 RESID 164 (R): HA 3.673 3.673 3.979 -0.306 RESID 164 (R): C 177.490 177.490 178.205 -0.715 RESID 164 (R): CA 60.990 60.990 60.047 0.943 RESID 164 (R): CB 30.090 30.090 30.074 0.016 RESID 164 (R): H 8.606 8.606 8.606 0.000 RESID 165 (A): N 118.270 118.270 119.537 -1.267 RESID 165 (A): HA 4.054 4.054 4.157 -0.103 RESID 165 (A): C 180.370 180.370 179.324 1.046 RESID 165 (A): CA 55.150 55.150 54.886 0.264 RESID 165 (A): CB 17.830 17.830 18.110 -0.280 RESID 165 (A): H 7.788 7.788 7.811 -0.023 RESID 166 (H): N 116.930 116.930 118.797 -1.867 RESID 166 (H): HA 4.215 4.215 4.437 -0.222 RESID 166 (H): C 177.160 177.160 177.362 -0.202 RESID 166 (H): CA 59.540 59.540 59.344 0.196 RESID 166 (H): CB 28.940 28.940 30.106 -1.166 RESID 166 (H): H 8.191 8.191 7.480 0.711 RESID 167 (I): N 118.600 118.600 120.734 -2.134 RESID 167 (I): HA 3.495 3.495 3.649 -0.154 RESID 167 (I): C 178.680 178.680 178.003 0.677 RESID 167 (I): CA 66.610 66.610 66.063 0.547 RESID 167 (I): CB 37.740 37.740 37.905 -0.165 RESID 167 (I): H 8.237 8.237 8.669 -0.432 RESID 168 (V): N 121.960 121.960 120.251 1.709 RESID 168 (V): HA 3.414 3.414 3.644 -0.230 RESID 168 (V): C 178.450 178.450 177.814 0.636 RESID 168 (V): CA 67.200 67.200 65.948 1.252 RESID 168 (V): CB 31.550 31.550 31.842 -0.292 RESID 168 (V): H 8.589 8.589 7.933 0.656 RESID 169 (Q): N 118.920 118.920 118.725 0.195 RESID 169 (Q): HA 4.039 4.039 3.992 0.047 RESID 169 (Q): C 179.240 179.240 178.385 0.855 RESID 169 (Q): CA 59.230 59.230 59.061 0.169 RESID 169 (Q): CB 28.300 28.300 28.586 -0.286 RESID 169 (Q): H 8.228 8.228 7.555 0.673 RESID 170 (R): N 116.050 116.050 120.262 -4.212 RESID 170 (R): HA 4.258 4.258 4.007 0.251 RESID 170 (R): C 178.030 178.030 178.712 -0.682 RESID 170 (R): CA 56.160 56.160 58.701 -2.541 RESID 170 (R): CB 29.870 29.870 30.015 -0.145 RESID 170 (R): H 8.017 8.017 8.390 -0.373 RESID 171 (T): N 108.860 108.860 112.326 -3.466 RESID 171 (T): HA 4.416 4.416 4.066 0.350 RESID 171 (T): C 175.260 175.260 176.719 -1.459 RESID 171 (T): CA 62.930 62.930 66.138 -3.208 RESID 171 (T): CB 68.070 68.070 68.382 -0.312 RESID 171 (T): H 7.852 7.852 8.392 -0.540 RESID 172 (S): N 116.840 116.840 117.997 -1.157 RESID 172 (S): HA 4.579 4.579 4.437 0.142 RESID 172 (S): C 175.710 175.710 177.016 -1.306 RESID 172 (S): CA 60.200 60.200 61.726 -1.526 RESID 172 (S): CB 63.300 63.300 62.615 0.685 RESID 172 (S): H 7.637 7.637 8.016 -0.379 RESID 173 (S): N 115.830 115.830 115.420 0.410 RESID 173 (S): HA 4.537 4.537 4.358 0.179 RESID 173 (S): C 174.410 174.410 175.150 -0.740 RESID 173 (S): CA 58.670 58.670 59.765 -1.095 RESID 173 (S): CB 63.780 63.780 63.254 0.526 RESID 173 (S): H 7.936 7.936 7.840 0.096 RESID 174 (N): N 117.310 117.310 118.444 -1.134 RESID 174 (N): HA 4.743 4.743 4.796 -0.053 RESID 174 (N): C 174.430 174.430 174.517 -0.087 RESID 174 (N): CA 54.000 54.000 52.981 1.019 RESID 174 (N): CB 39.000 39.000 38.743 0.257 RESID 174 (N): H 8.113 8.113 7.655 0.458 RESID 175 (D): N 116.820 116.820 115.800 1.020 RESID 175 (D): HA 4.444 4.444 4.249 0.195 RESID 175 (D): C 174.880 174.880 174.204 0.676 RESID 175 (D): CA 55.120 55.120 55.845 -0.725 RESID 175 (D): CB 39.600 39.600 39.427 0.173 RESID 175 (D): H 8.358 8.358 7.980 0.378 RESID 176 (I): N 118.960 118.960 117.548 1.412 RESID 176 (I): HA 4.463 4.463 4.683 -0.220 RESID 176 (I): C 174.700 174.700 175.021 -0.321 RESID 176 (I): CA 60.850 60.850 60.546 0.304 RESID 176 (I): CB 40.740 40.740 40.500 0.240 RESID 176 (I): H 7.715 7.715 7.654 0.061 RESID 177 (T): N 122.480 122.480 121.494 0.986 RESID 177 (T): HA 4.482 4.482 4.695 -0.213 RESID 177 (T): C 173.040 173.040 172.860 0.180 RESID 177 (T): CA 62.390 62.390 61.054 1.336 RESID 177 (T): CB 70.320 70.320 70.753 -0.433 RESID 177 (T): H 8.773 8.773 9.137 -0.364 RESID 178 (L): N 129.770 129.770 125.289 4.481 RESID 178 (L): HA 4.688 4.688 4.631 0.057 RESID 178 (L): C 175.970 175.970 177.339 -1.369 RESID 178 (L): CA 54.160 54.160 54.901 -0.741 RESID 178 (L): CB 43.050 43.050 43.233 -0.183 RESID 178 (L): H 9.067 9.067 8.609 0.458 RESID 179 (R): N 127.920 127.920 123.642 4.278 RESID 179 (R): HA 4.520 4.520 4.377 0.143 RESID 179 (R): C 176.520 176.520 176.633 -0.113 RESID 179 (R): CA 55.810 55.810 56.562 -0.752 RESID 179 (R): CB 30.310 30.310 31.942 -1.632 RESID 179 (R): H 9.187 9.187 9.245 -0.058 RESID 180 (G): N 105.030 105.030 105.695 -0.665 RESID 180 (G): C 171.370 171.370 171.730 -0.360 RESID 180 (G): CA 45.570 45.570 45.111 0.459 RESID 180 (G): H 7.287 7.287 7.678 -0.391 RESID 181 (I): N 120.340 120.340 119.994 0.346 RESID 181 (I): HA 5.115 5.115 4.737 0.378 RESID 181 (I): C 175.000 175.000 174.709 0.291 RESID 181 (I): CA 60.620 60.620 60.571 0.049 RESID 181 (I): CB 40.910 40.910 40.811 0.099 RESID 181 (I): H 8.495 8.495 8.400 0.095 RESID 182 (R): N 127.700 127.700 129.465 -1.765 RESID 182 (R): HA 4.949 4.949 4.741 0.208 RESID 182 (R): C 175.590 175.590 174.781 0.809 RESID 182 (R): CA 54.060 54.060 54.937 -0.876 RESID 182 (R): CB 33.500 33.500 32.373 1.127 RESID 182 (R): H 8.951 8.951 9.142 -0.191 RESID 183 (T): N 118.880 118.880 121.457 -2.577 RESID 183 (T): HA 5.434 5.434 5.147 0.287 RESID 183 (T): C 174.210 174.210 174.319 -0.109 RESID 183 (T): CA 60.840 60.840 60.907 -0.067 RESID 183 (T): CB 70.710 70.710 69.950 0.760 RESID 183 (T): H 8.849 8.849 8.482 0.367 RESID 184 (G): N 112.680 112.680 115.431 -2.751 RESID 184 (G): CA 44.730 44.730 43.410 1.320 RESID 184 (G): H 8.864 8.864 8.971 -0.107 RESID 185 (P): HA 4.757 4.757 4.428 0.329 RESID 185 (P): C 177.180 177.180 176.179 1.001 RESID 185 (P): CA 63.250 63.250 62.748 0.502 RESID 185 (P): CB 32.850 32.850 32.496 0.354 RESID 186 (A): N 124.210 124.210 124.923 -0.713 RESID 186 (A): HA 4.544 4.544 4.305 0.239 RESID 186 (A): C 176.500 176.500 177.625 -1.125 RESID 186 (A): CA 51.380 51.380 51.723 -0.343 RESID 186 (A): CB 20.990 20.990 20.219 0.771 RESID 186 (A): H 8.118 8.118 8.525 -0.407 RESID 187 (G): N 107.610 107.610 107.831 -0.221 RESID 187 (G): C 173.770 173.770 175.177 -1.407 RESID 187 (G): CA 44.870 44.870 45.150 -0.280 RESID 187 (G): H 8.182 8.182 8.050 0.132 RESID 188 (D): N 118.800 118.800 122.956 -4.156 RESID 188 (D): HA 4.346 4.346 4.658 -0.312 RESID 188 (D): C 175.140 175.140 175.921 -0.781 RESID 188 (D): CA 55.300 55.300 55.809 -0.509 RESID 188 (D): CB 39.470 39.470 42.055 -2.585 RESID 188 (D): H 8.620 8.620 8.311 0.309 RESID 189 (D): N 113.460 113.460 115.620 -2.160 RESID 189 (D): HA 4.514 4.514 4.807 -0.293 RESID 189 (D): C 175.260 175.260 174.023 1.237 RESID 189 (D): CA 55.100 55.100 54.036 1.064 RESID 189 (D): CB 39.710 39.710 41.404 -1.694 RESID 189 (D): H 8.492 8.492 8.487 0.005 RESID 190 (N): N 115.840 115.840 116.595 -0.755 RESID 190 (N): HA 5.260 5.260 5.121 0.139 RESID 190 (N): C 174.270 174.270 173.092 1.178 RESID 190 (N): CA 52.780 52.780 52.126 0.654 RESID 190 (N): CB 40.650 40.650 40.944 -0.294 RESID 190 (N): H 7.524 7.524 7.656 -0.132 RESID 191 (I): N 114.380 114.380 119.016 -4.636 RESID 191 (I): HA 4.904 4.904 4.671 0.233 RESID 191 (I): C 174.740 174.740 173.334 1.406 RESID 191 (I): CA 59.940 59.940 59.708 0.232 RESID 191 (I): CB 41.750 41.750 42.427 -0.677 RESID 191 (I): H 9.056 9.056 9.168 -0.112 RESID 192 (T): N 115.430 115.430 123.012 -7.582 RESID 192 (T): HA 5.296 5.296 5.134 0.162 RESID 192 (T): C 174.220 174.220 173.506 0.714 RESID 192 (T): CA 60.460 60.460 61.327 -0.867 RESID 192 (T): CB 70.330 70.330 70.405 -0.075 RESID 192 (T): H 8.871 8.871 9.108 -0.237 RESID 193 (L): N 128.460 128.460 129.237 -0.777 RESID 193 (L): HA 5.154 5.154 4.791 0.363 RESID 193 (L): C 175.570 175.570 176.017 -0.447 RESID 193 (L): CA 53.970 53.970 54.078 -0.108 RESID 193 (L): CB 44.710 44.710 42.511 2.199 RESID 193 (L): H 9.609 9.609 9.184 0.425 RESID 194 (T): N 120.740 120.740 122.830 -2.090 RESID 194 (T): HA 5.274 5.274 4.873 0.401 RESID 194 (T): C 173.430 173.430 173.237 0.193 RESID 194 (T): CA 61.530 61.530 62.132 -0.602 RESID 194 (T): CB 69.800 69.800 69.234 0.566 RESID 194 (T): H 8.175 8.175 9.314 -1.139 RESID 195 (A): N 129.700 129.700 130.621 -0.921 RESID 195 (A): HA 5.227 5.227 4.947 0.280 RESID 195 (A): C 175.320 175.320 175.537 -0.217 RESID 195 (A): CA 49.700 49.700 50.186 -0.486 RESID 195 (A): CB 20.670 20.670 20.531 0.139 RESID 195 (A): H 9.633 9.633 9.195 0.438 RESID 196 (H): N 122.930 122.930 126.654 -3.724 RESID 196 (H): HA 4.950 4.950 5.010 -0.060 RESID 196 (H): C 173.450 173.450 174.128 -0.678 RESID 196 (H): CA 55.660 55.660 55.290 0.370 RESID 196 (H): CB 29.660 29.660 30.452 -0.792 RESID 196 (H): H 8.891 8.891 9.117 -0.226 RESID 197 (L): N 124.650 124.650 126.673 -2.023 RESID 197 (L): HA 5.549 5.549 4.979 0.570 RESID 197 (L): C 176.560 176.560 175.418 1.142 RESID 197 (L): CA 53.270 53.270 53.821 -0.551 RESID 197 (L): CB 45.500 45.500 45.056 0.444 RESID 197 (L): H 9.258 9.258 9.363 -0.105 RESID 198 (L): N 121.810 121.810 121.389 0.421 RESID 198 (L): HA 5.368 5.368 5.058 0.310 RESID 198 (L): C 175.490 175.490 175.580 -0.090 RESID 198 (L): CA 54.160 54.160 53.777 0.383 RESID 198 (L): CB 46.130 46.130 44.157 1.973 RESID 198 (L): H 8.975 8.975 9.295 -0.320 RESID 199 (M): N 120.000 120.000 122.863 -2.863 RESID 199 (M): HA 5.050 5.050 4.901 0.149 RESID 199 (M): C 174.660 174.660 175.866 -1.206 RESID 199 (M): CA 54.740 54.740 54.581 0.159 RESID 199 (M): CB 37.690 37.690 34.886 2.804 RESID 199 (M): H 9.110 9.110 9.256 -0.146 RESID 200 (V): N 123.600 123.600 124.111 -0.511 RESID 200 (V): HA 4.246 4.246 3.925 0.321 RESID 200 (V): C 176.670 176.670 177.251 -0.581 RESID 200 (V): CA 62.860 62.860 63.893 -1.033 RESID 200 (V): CB 32.230 32.230 31.530 0.700 RESID 200 (V): H 8.613 8.613 8.238 0.375 RESID 201 (G): N 113.460 113.460 115.753 -2.293 RESID 201 (G): C 173.330 173.330 173.953 -0.623 RESID 201 (G): CA 44.910 44.910 45.138 -0.228 RESID 201 (G): H 8.492 8.492 8.890 -0.398 RESID 202 (H): N 116.800 116.800 119.712 -2.912 RESID 202 (H): HA 4.927 4.927 4.296 0.631 RESID 202 (H): C 174.410 174.410 173.166 1.244 RESID 202 (H): CA 55.190 55.190 56.160 -0.970 RESID 202 (H): CB 28.710 28.710 29.113 -0.403 RESID 202 (H): H 8.614 8.614 8.205 0.409 RESID 203 (T): N 113.640 113.640 123.384 -9.744 RESID 203 (T): HA 4.736 4.736 4.492 0.244 RESID 203 (T): CA 58.490 58.490 58.963 -0.473 RESID 203 (T): H 7.996 7.996 8.155 -0.159 RESID 204 (P): HA 3.913 3.913 3.850 0.063 RESID 204 (P): C 177.020 177.020 177.933 -0.913 RESID 204 (P): CA 63.920 63.920 65.398 -1.478 RESID 204 (P): CB 32.910 32.910 31.755 1.155 RESID 205 (A): N 123.720 123.720 118.033 5.687 RESID 205 (A): HA 4.054 4.054 4.086 -0.032 RESID 205 (A): C 180.110 180.110 179.967 0.143 RESID 205 (A): CA 55.770 55.770 54.812 0.958 RESID 205 (A): CB 18.500 18.500 18.246 0.254 RESID 205 (A): H 8.051 8.051 8.434 -0.383 RESID 206 (K): N 115.160 115.160 118.113 -2.953 RESID 206 (K): HA 3.891 3.891 4.033 -0.142 RESID 206 (K): C 179.170 179.170 178.426 0.744 RESID 206 (K): CA 59.540 59.540 58.961 0.579 RESID 206 (K): CB 32.900 32.900 32.508 0.392 RESID 206 (K): H 8.194 8.194 7.732 0.462 RESID 207 (L): N 119.280 119.280 121.660 -2.380 RESID 207 (L): HA 3.700 3.700 3.856 -0.156 RESID 207 (L): C 177.750 177.750 178.196 -0.446 RESID 207 (L): CA 56.350 56.350 57.679 -1.329 RESID 207 (L): CB 40.110 40.110 41.457 -1.347 RESID 207 (L): H 6.923 6.923 7.439 -0.516 RESID 208 (E): N 118.550 118.550 118.684 -0.134 RESID 208 (E): HA 3.796 3.796 3.982 -0.186 RESID 208 (E): C 179.530 179.530 179.057 0.473 RESID 208 (E): CA 59.280 59.280 59.127 0.153 RESID 208 (E): CB 28.820 28.820 29.322 -0.502 RESID 208 (E): H 7.758 7.758 8.552 -0.794 RESID 209 (R): N 118.630 118.630 119.783 -1.153 RESID 209 (R): HA 4.094 4.094 4.114 -0.020 RESID 209 (R): C 177.940 177.940 178.413 -0.473 RESID 209 (R): CA 59.010 59.010 59.114 -0.103 RESID 209 (R): CB 29.760 29.760 30.081 -0.321 RESID 209 (R): H 7.771 7.771 7.358 0.413 RESID 210 (L): N 120.460 120.460 119.656 0.804 RESID 210 (L): HA 4.138 4.138 4.077 0.061 RESID 210 (L): C 178.400 178.400 178.668 -0.268 RESID 210 (L): CA 58.150 58.150 58.694 -0.544 RESID 210 (L): CB 41.440 41.440 41.710 -0.270 RESID 210 (L): H 7.228 7.228 8.081 -0.853 RESID 211 (V): N 117.460 117.460 116.421 1.039 RESID 211 (V): HA 3.494 3.494 3.791 -0.297 RESID 211 (V): C 177.680 177.680 177.534 0.146 RESID 211 (V): CA 66.920 66.920 65.856 1.064 RESID 211 (V): CB 31.120 31.120 30.269 0.851 RESID 211 (V): H 8.321 8.321 8.451 -0.130 RESID 212 (A): N 123.460 123.460 124.948 -1.488 RESID 212 (A): HA 4.081 4.081 4.240 -0.159 RESID 212 (A): C 180.700 180.700 179.809 0.891 RESID 212 (A): CA 55.200 55.200 54.873 0.327 RESID 212 (A): CB 17.910 17.910 18.798 -0.888 RESID 212 (A): H 8.009 8.009 7.514 0.495 RESID 213 (E): N 117.380 117.380 119.307 -1.927 RESID 213 (E): HA 3.971 3.971 4.021 -0.050 RESID 213 (E): C 180.650 180.650 179.250 1.400 RESID 213 (E): CA 59.150 59.150 59.226 -0.076 RESID 213 (E): CB 29.600 29.600 29.700 -0.100 RESID 213 (E): H 8.017 8.017 8.107 -0.090 RESID 214 (L): N 119.310 119.310 119.091 0.219 RESID 214 (L): HA 3.932 3.932 4.143 -0.211 RESID 214 (L): C 178.180 178.180 178.750 -0.570 RESID 214 (L): CA 57.630 57.630 57.666 -0.036 RESID 214 (L): CB 42.670 42.670 41.977 0.693 RESID 214 (L): H 8.358 8.358 8.392 -0.034 RESID 215 (S): N 111.790 111.790 113.196 -1.406 RESID 215 (S): HA 3.971 3.971 4.387 -0.416 RESID 215 (S): C 174.270 174.270 175.853 -1.583 RESID 215 (S): CA 61.210 61.210 60.406 0.804 RESID 215 (S): CB 63.170 63.170 64.139 -0.970 RESID 215 (S): H 7.987 7.987 7.753 0.234 RESID 216 (L): N 118.370 118.370 122.342 -3.972 RESID 216 (L): HA 4.324 4.324 4.280 0.044 RESID 216 (L): C 177.760 177.760 176.683 1.077 RESID 216 (L): CA 54.470 54.470 55.602 -1.131 RESID 216 (L): CB 42.580 42.580 42.514 0.066 RESID 216 (L): H 6.947 6.947 7.495 -0.548 RESID 217 (Q): N 120.780 120.780 118.505 2.275 RESID 217 (Q): HA 4.272 4.272 4.440 -0.168 RESID 217 (Q): CA 53.500 53.500 54.101 -0.601 RESID 217 (Q): H 7.409 7.409 7.534 -0.125 RESID 218 (P): HA 4.293 4.293 4.197 0.096 RESID 218 (P): C 177.710 177.710 176.704 1.006 RESID 218 (P): CA 63.530 63.530 64.086 -0.556 RESID 218 (P): CB 31.460 31.460 31.196 0.264 RESID 219 (G): N 110.660 110.660 110.483 0.177 RESID 219 (G): C 172.680 172.680 173.666 -0.986 RESID 219 (G): CA 45.080 45.080 44.901 0.179 RESID 219 (G): H 8.732 8.732 8.016 0.716 RESID 220 (V): N 119.020 119.020 122.272 -3.252 RESID 220 (V): HA 3.879 3.879 4.143 -0.264 RESID 220 (V): C 175.700 175.700 175.609 0.091 RESID 220 (V): CA 63.000 63.000 63.980 -0.980 RESID 220 (V): CB 31.620 31.620 32.050 -0.430 RESID 220 (V): H 7.317 7.317 7.560 -0.243 RESID 221 (Y): N 127.780 127.780 126.849 0.931 RESID 221 (Y): HA 4.682 4.682 4.368 0.314 RESID 221 (Y): C 175.600 175.600 175.759 -0.159 RESID 221 (Y): CA 58.600 58.600 60.400 -1.800 RESID 221 (Y): CB 39.840 39.840 39.275 0.565 RESID 221 (Y): H 8.954 8.954 9.205 -0.251 RESID 222 (A): N 119.070 119.070 118.030 1.040 RESID 222 (A): HA 4.612 4.612 4.586 0.026 RESID 222 (A): C 175.320 175.320 174.644 0.676 RESID 222 (A): CA 52.220 52.220 52.060 0.160 RESID 222 (A): CB 22.480 22.480 21.964 0.516 RESID 222 (A): H 7.739 7.739 7.732 0.007 RESID 223 (V): N 118.890 118.890 120.042 -1.152 RESID 223 (V): HA 5.115 5.115 5.162 -0.047 RESID 223 (V): C 173.530 173.530 174.668 -1.138 RESID 223 (V): CA 60.650 60.650 60.730 -0.080 RESID 223 (V): CB 33.960 33.960 35.098 -1.138 RESID 223 (V): H 8.256 8.256 8.331 -0.075 RESID 224 (H): N 122.500 122.500 129.199 -6.699 RESID 224 (H): HA 5.017 5.017 5.090 -0.073 RESID 224 (H): C 172.680 172.680 173.427 -0.747 RESID 224 (H): CA 54.340 54.340 54.836 -0.496 RESID 224 (H): CB 33.650 33.650 33.184 0.466 RESID 224 (H): H 8.845 8.845 9.291 -0.446 RESID 225 (W): N 119.250 119.250 125.002 -5.752 RESID 225 (W): HA 5.906 5.906 5.614 0.292 RESID 225 (W): C 173.420 173.420 173.583 -0.163 RESID 225 (W): CA 54.410 54.410 54.309 0.101 RESID 225 (W): CB 32.790 32.790 31.678 1.112 RESID 225 (W): H 8.324 8.324 7.934 0.390 RESID 226 (Y): N 116.780 116.780 121.785 -5.005 RESID 226 (Y): HA 4.605 4.605 4.647 -0.042 RESID 226 (Y): C 174.770 174.770 173.973 0.797 RESID 226 (Y): CA 56.580 56.580 57.846 -1.266 RESID 226 (Y): CB 41.800 41.800 43.136 -1.336 RESID 226 (Y): H 9.155 9.155 9.219 -0.064 RESID 227 (A): N 125.910 125.910 128.783 -2.873 RESID 227 (A): HA 4.626 4.626 4.723 -0.097 RESID 227 (A): C 177.920 177.920 176.929 0.991 RESID 227 (A): CA 52.140 52.140 51.821 0.319 RESID 227 (A): CB 20.020 20.020 19.713 0.307 RESID 227 (A): H 9.100 9.100 8.279 0.821 RESID 228 (G): N 109.640 109.640 112.366 -2.726 RESID 228 (G): C 173.140 173.140 174.148 -1.008 RESID 228 (G): CA 44.940 44.940 44.777 0.163 RESID 228 (G): H 7.998 7.998 8.525 -0.527 RESID 229 (E): N 118.720 118.720 123.376 -4.656 RESID 229 (E): HA 4.296 4.296 4.245 0.051 RESID 229 (E): C 176.240 176.240 176.234 0.006 RESID 229 (E): CA 56.200 56.200 55.110 1.090 RESID 229 (E): CB 30.410 30.410 28.737 1.673 RESID 229 (E): H 8.416 8.416 8.759 -0.343 RESID 230 (H): N 118.440 118.440 118.976 -0.536 RESID 230 (H): HA 4.626 4.626 3.933 0.693 RESID 230 (H): C 173.960 173.960 173.833 0.127 RESID 230 (H): CA 54.960 54.960 57.285 -2.325 RESID 230 (H): CB 29.210 29.210 27.752 1.458 RESID 230 (H): H 8.360 8.360 8.160 0.200 RESID 231 (A): N 125.560 125.560 119.731 5.829 RESID 231 (A): HA 4.171 4.171 4.026 0.145 RESID 231 (A): C 177.280 177.280 176.809 0.471 RESID 231 (A): CA 52.510 52.510 53.233 -0.723 RESID 231 (A): CB 19.130 19.130 17.686 1.444 RESID 231 (A): H 8.356 8.356 8.447 -0.091 RESID 232 (Q): N 119.610 119.610 119.070 0.540 RESID 232 (Q): HA 4.226 4.226 4.533 -0.307 RESID 232 (Q): C 175.300 175.300 175.203 0.097 RESID 232 (Q): CA 55.630 55.630 54.989 0.641 RESID 232 (Q): CB 29.410 29.410 30.086 -0.676 RESID 232 (Q): H 8.177 8.177 7.924 0.253 RESID 233 (A): N 125.510 125.510 127.030 -1.520 RESID 233 (A): HA 4.237 4.237 4.579 -0.342 RESID 233 (A): C 176.520 176.520 176.962 -0.442 RESID 233 (A): CA 52.480 52.480 51.849 0.631 RESID 233 (A): CB 19.210 19.210 19.205 0.005 RESID 233 (A): H 8.256 8.256 8.449 -0.193 N HA C CA CB H RESID 143 (D): -1.042 0.196 0.851 -0.700 -10.958 -0.392 RESID 144 (E): 0.777 -0.044 0.325 -0.074 13.038 -0.178 RESID 145 (G): 0.567 ----- 0.209 -0.449 ----- 0.274 RESID 146 (L): -0.070 -0.353 0.878 1.223 -0.544 0.578 RESID 147 (Q): 1.794 0.352 ----- -0.452 ----- 0.112 RESID 148 (P): ----- 0.268 1.542 -0.283 1.053 ----- RESID 149 (Y): -3.503 0.119 0.075 0.770 1.964 -0.440 RESID 150 (Q): -3.642 0.538 0.452 -0.652 1.847 0.009 RESID 151 (V): -5.165 0.231 -0.728 -0.645 2.380 -0.507 RESID 152 (R): -0.463 -0.027 0.080 1.083 1.180 -0.304 RESID 153 (V): 0.571 0.085 0.627 0.463 1.082 0.790 RESID 154 (I): -2.914 0.721 0.753 -0.918 0.518 -0.097 RESID 155 (C): -0.715 0.032 -1.910 -1.180 1.720 -0.009 RESID 156 (R): -1.166 0.322 ----- -0.157 ----- -0.043 RESID 157 (P): ----- 0.051 2.129 0.963 -0.152 ----- RESID 158 (K): -0.033 0.111 -0.903 -0.733 -0.047 0.183 RESID 159 (A): -2.239 1.110 -1.021 -2.036 0.904 0.016 RESID 160 (E): -0.666 -0.303 -0.965 1.409 0.233 -0.372 RESID 161 (T): -3.118 -0.067 -0.445 -0.608 -0.564 0.536 RESID 162 (Y): 1.935 -0.219 1.233 0.414 0.069 -0.253 RESID 163 (V): -0.172 -0.374 -0.077 1.668 0.328 0.144 RESID 164 (R): -2.695 -0.306 -0.715 0.943 0.016 0.000 RESID 165 (A): -1.267 -0.103 1.046 0.264 -0.280 -0.023 RESID 166 (H): -1.867 -0.222 -0.202 0.196 -1.166 0.711 RESID 167 (I): -2.134 -0.154 0.677 0.547 -0.165 -0.432 RESID 168 (V): 1.709 -0.230 0.636 1.252 -0.292 0.656 RESID 169 (Q): 0.195 0.047 0.855 0.169 -0.286 0.673 RESID 170 (R): -4.212 0.251 -0.682 -2.541 -0.145 -0.373 RESID 171 (T): -3.466 0.350 -1.459 -3.208 -0.312 -0.540 RESID 172 (S): -1.157 0.142 -1.306 -1.526 0.685 -0.379 RESID 173 (S): 0.410 0.179 -0.740 -1.095 0.526 0.096 RESID 174 (N): -1.134 -0.053 -0.087 1.019 0.257 0.458 RESID 175 (D): 1.020 0.195 0.676 -0.725 0.173 0.378 RESID 176 (I): 1.412 -0.220 -0.321 0.304 0.240 0.061 RESID 177 (T): 0.986 -0.213 0.180 1.336 -0.433 -0.364 RESID 178 (L): 4.481 0.057 -1.369 -0.741 -0.183 0.458 RESID 179 (R): 4.278 0.143 -0.113 -0.752 -1.632 -0.058 RESID 180 (G): -0.665 ----- -0.360 0.459 ----- -0.391 RESID 181 (I): 0.346 0.378 0.291 0.049 0.099 0.095 RESID 182 (R): -1.765 0.208 0.809 -0.876 1.127 -0.191 RESID 183 (T): -2.577 0.287 -0.109 -0.067 0.760 0.367 RESID 184 (G): -2.751 ----- ----- 1.320 ----- -0.107 RESID 185 (P): ----- 0.329 1.001 0.502 0.354 ----- RESID 186 (A): -0.713 0.239 -1.125 -0.343 0.771 -0.407 RESID 187 (G): -0.221 ----- -1.407 -0.280 ----- 0.132 RESID 188 (D): -4.156 -0.312 -0.781 -0.509 -2.585 0.309 RESID 189 (D): -2.160 -0.293 1.237 1.064 -1.694 0.005 RESID 190 (N): -0.755 0.139 1.178 0.654 -0.294 -0.132 RESID 191 (I): -4.636 0.233 1.406 0.232 -0.677 -0.112 RESID 192 (T): -7.582 0.162 0.714 -0.867 -0.075 -0.237 RESID 193 (L): -0.777 0.363 -0.447 -0.108 2.199 0.425 RESID 194 (T): -2.090 0.401 0.193 -0.602 0.566 -1.139 RESID 195 (A): -0.921 0.280 -0.217 -0.486 0.139 0.438 RESID 196 (H): -3.724 -0.060 -0.678 0.370 -0.792 -0.226 RESID 197 (L): -2.023 0.570 1.142 -0.551 0.444 -0.105 RESID 198 (L): 0.421 0.310 -0.090 0.383 1.973 -0.320 RESID 199 (M): -2.863 0.149 -1.206 0.159 2.804 -0.146 RESID 200 (V): -0.511 0.321 -0.581 -1.033 0.700 0.375 RESID 201 (G): -2.293 ----- -0.623 -0.228 ----- -0.398 RESID 202 (H): -2.912 0.631 1.244 -0.970 -0.403 0.409 RESID 203 (T): -9.744 0.244 ----- -0.473 ----- -0.159 RESID 204 (P): ----- 0.063 -0.913 -1.478 1.155 ----- RESID 205 (A): 5.687 -0.032 0.143 0.958 0.254 -0.383 RESID 206 (K): -2.953 -0.142 0.744 0.579 0.392 0.462 RESID 207 (L): -2.380 -0.156 -0.446 -1.329 -1.347 -0.516 RESID 208 (E): -0.134 -0.186 0.473 0.153 -0.502 -0.794 RESID 209 (R): -1.153 -0.020 -0.473 -0.103 -0.321 0.413 RESID 210 (L): 0.804 0.061 -0.268 -0.544 -0.270 -0.853 RESID 211 (V): 1.039 -0.297 0.146 1.064 0.851 -0.130 RESID 212 (A): -1.488 -0.159 0.891 0.327 -0.888 0.495 RESID 213 (E): -1.927 -0.050 1.400 -0.076 -0.100 -0.090 RESID 214 (L): 0.219 -0.211 -0.570 -0.036 0.693 -0.034 RESID 215 (S): -1.406 -0.416 -1.583 0.804 -0.970 0.234 RESID 216 (L): -3.972 0.044 1.077 -1.131 0.066 -0.548 RESID 217 (Q): 2.275 -0.168 ----- -0.601 ----- -0.125 RESID 218 (P): ----- 0.096 1.006 -0.556 0.264 ----- RESID 219 (G): 0.177 ----- -0.986 0.179 ----- 0.716 RESID 220 (V): -3.252 -0.264 0.091 -0.980 -0.430 -0.243 RESID 221 (Y): 0.931 0.314 -0.159 -1.800 0.565 -0.251 RESID 222 (A): 1.040 0.026 0.676 0.160 0.516 0.007 RESID 223 (V): -1.152 -0.047 -1.138 -0.080 -1.138 -0.075 RESID 224 (H): -6.699 -0.073 -0.747 -0.496 0.466 -0.446 RESID 225 (W): -5.752 0.292 -0.163 0.101 1.112 0.390 RESID 226 (Y): -5.005 -0.042 0.797 -1.266 -1.336 -0.064 RESID 227 (A): -2.873 -0.097 0.991 0.319 0.307 0.821 RESID 228 (G): -2.726 ----- -1.008 0.163 ----- -0.527 RESID 229 (E): -4.656 0.051 0.006 1.090 1.673 -0.343 RESID 230 (H): -0.536 0.693 0.127 -2.325 1.458 0.200 RESID 231 (A): 5.829 0.145 0.471 -0.723 1.444 -0.091 RESID 232 (Q): 0.540 -0.307 0.097 0.641 -0.676 0.253 RESID 233 (A): -1.520 -0.342 -0.442 0.631 0.005 -0.193 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 87 Average Difference: 1.252 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 99 Average Difference: -0.076 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 87 Average Difference: -0.033 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 92 Average Difference: 0.144 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 2.145 ppm Count: 81 Average Difference: -0.216 +/- 2.148 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 87 Average Difference: 0.019 +/- 0.393 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 123.578 -0.388 RESID 142 (E): HA 4.259 4.259 4.037 0.222 RESID 142 (E): C 176.320 176.320 175.163 1.157 RESID 142 (E): CA 56.900 56.900 56.739 0.162 RESID 142 (E): CB 29.660 29.660 29.672 -0.012 RESID 142 (E): H 8.483 8.483 8.537 -0.054 RESID 143 (D): N 120.720 120.720 124.969 -4.249 RESID 143 (D): HA 4.626 4.626 4.568 0.058 RESID 143 (D): C 176.240 176.240 176.113 0.127 RESID 143 (D): CA 54.510 54.510 55.303 -0.793 RESID 143 (D): CB 29.680 29.680 41.285 -11.605 RESID 143 (D): H 8.239 8.239 8.545 -0.306 RESID 144 (E): N 120.380 120.380 122.610 -2.230 RESID 144 (E): HA 4.316 4.316 4.577 -0.261 RESID 144 (E): C 176.720 176.720 176.491 0.229 RESID 144 (E): CA 56.610 56.610 56.149 0.461 RESID 144 (E): CB 40.990 40.990 29.840 11.150 RESID 144 (E): H 8.246 8.246 8.040 0.206 RESID 145 (G): N 108.670 108.670 109.999 -1.329 RESID 145 (G): C 173.960 173.960 173.736 0.224 RESID 145 (G): CA 45.170 45.170 45.124 0.046 RESID 145 (G): H 8.398 8.398 8.475 -0.077 RESID 146 (L): N 121.370 121.370 118.984 2.386 RESID 146 (L): HA 4.363 4.363 4.868 -0.505 RESID 146 (L): C 176.740 176.740 175.467 1.273 RESID 146 (L): CA 55.130 55.130 53.961 1.169 RESID 146 (L): CB 43.170 43.170 44.694 -1.524 RESID 146 (L): H 8.114 8.114 7.499 0.615 RESID 147 (Q): N 122.480 122.480 122.896 -0.416 RESID 147 (Q): HA 4.888 4.888 4.655 0.233 RESID 147 (Q): CA 52.270 52.270 52.528 -0.258 RESID 147 (Q): H 8.937 8.937 8.653 0.284 RESID 148 (P): HA 5.426 5.426 5.015 0.411 RESID 148 (P): C 177.000 177.000 175.607 1.393 RESID 148 (P): CA 61.940 61.940 62.779 -0.840 RESID 148 (P): CB 33.000 33.000 31.832 1.168 RESID 149 (Y): N 119.560 119.560 123.590 -4.030 RESID 149 (Y): HA 5.207 5.207 5.127 0.080 RESID 149 (Y): C 174.460 174.460 174.842 -0.382 RESID 149 (Y): CA 57.590 57.590 56.831 0.759 RESID 149 (Y): CB 44.730 44.730 42.573 2.157 RESID 149 (Y): H 8.879 8.879 9.494 -0.615 RESID 150 (Q): N 117.880 117.880 121.982 -4.102 RESID 150 (Q): HA 5.581 5.581 5.529 0.052 RESID 150 (Q): C 175.600 175.600 175.369 0.231 RESID 150 (Q): CA 54.000 54.000 54.585 -0.585 RESID 150 (Q): CB 32.830 32.830 31.378 1.452 RESID 150 (Q): H 9.360 9.360 9.452 -0.092 RESID 151 (V): N 120.870 120.870 125.205 -4.335 RESID 151 (V): HA 4.899 4.899 4.556 0.343 RESID 151 (V): C 173.760 173.760 175.043 -1.283 RESID 151 (V): CA 61.250 61.250 61.525 -0.275 RESID 151 (V): CB 34.910 34.910 32.197 2.713 RESID 151 (V): H 8.704 8.704 9.216 -0.512 RESID 152 (R): N 127.570 127.570 128.914 -1.344 RESID 152 (R): HA 5.507 5.507 5.282 0.225 RESID 152 (R): C 174.680 174.680 174.659 0.021 RESID 152 (R): CA 54.850 54.850 55.057 -0.207 RESID 152 (R): CB 33.540 33.540 31.399 2.141 RESID 152 (R): H 9.281 9.281 9.509 -0.228 RESID 153 (V): N 127.260 127.260 125.978 1.282 RESID 153 (V): HA 4.904 4.904 4.780 0.124 RESID 153 (V): C 174.410 174.410 173.613 0.797 RESID 153 (V): CA 60.500 60.500 59.898 0.602 RESID 153 (V): CB 35.100 35.100 34.746 0.354 RESID 153 (V): H 9.732 9.732 9.095 0.637 RESID 154 (I): N 127.210 127.210 130.429 -3.219 RESID 154 (I): HA 5.377 5.377 4.704 0.673 RESID 154 (I): C 176.390 176.390 175.530 0.860 RESID 154 (I): CA 60.140 60.140 60.986 -0.846 RESID 154 (I): CB 38.290 38.290 37.866 0.424 RESID 154 (I): H 8.982 8.982 9.201 -0.219 RESID 155 (C): N 122.760 122.760 125.538 -2.778 RESID 155 (C): HA 5.579 5.579 5.585 -0.006 RESID 155 (C): C 171.850 171.850 173.595 -1.745 RESID 155 (C): CA 54.630 54.630 55.570 -0.940 RESID 155 (C): CB 33.500 33.500 31.640 1.859 RESID 155 (C): H 9.438 9.438 9.521 -0.083 RESID 156 (R): N 119.770 119.770 119.262 0.508 RESID 156 (R): HA 5.079 5.079 5.226 -0.147 RESID 156 (R): CA 54.050 54.050 55.482 -1.432 RESID 156 (R): H 8.521 8.521 8.655 -0.134 RESID 157 (P): HA 4.238 4.238 4.204 0.034 RESID 157 (P): C 180.150 180.150 178.055 2.095 RESID 157 (P): CA 66.520 66.520 65.508 1.012 RESID 157 (P): CB 31.590 31.590 31.609 -0.019 RESID 158 (K): N 115.210 115.210 114.768 0.442 RESID 158 (K): HA 4.251 4.251 4.119 0.132 RESID 158 (K): C 176.920 176.920 177.526 -0.606 RESID 158 (K): CA 58.360 58.360 58.568 -0.208 RESID 158 (K): CB 31.810 31.810 31.940 -0.130 RESID 158 (K): H 8.496 8.496 8.362 0.134 RESID 159 (A): N 120.170 120.170 122.455 -2.285 RESID 159 (A): HA 4.529 4.529 2.874 1.655 RESID 159 (A): C 177.550 177.550 178.336 -0.786 RESID 159 (A): CA 52.330 52.330 54.072 -1.742 RESID 159 (A): CB 19.280 19.280 18.398 0.882 RESID 159 (A): H 7.910 7.910 7.865 0.045 RESID 160 (E): N 119.120 119.120 119.273 -0.153 RESID 160 (E): HA 3.550 3.550 3.874 -0.324 RESID 160 (E): C 177.560 177.560 178.498 -0.938 RESID 160 (E): CA 61.120 61.120 59.588 1.532 RESID 160 (E): CB 29.190 29.190 28.918 0.272 RESID 160 (E): H 7.554 7.554 7.813 -0.259 RESID 161 (T): N 111.740 111.740 114.781 -3.041 RESID 161 (T): HA 3.984 3.984 4.035 -0.051 RESID 161 (T): C 176.510 176.510 176.948 -0.438 RESID 161 (T): CA 66.200 66.200 66.589 -0.389 RESID 161 (T): CB 68.160 68.160 68.610 -0.450 RESID 161 (T): H 8.284 8.284 7.829 0.455 RESID 162 (Y): N 121.260 121.260 119.795 1.465 RESID 162 (Y): HA 4.423 4.423 4.631 -0.208 RESID 162 (Y): C 178.820 178.820 177.652 1.168 RESID 162 (Y): CA 60.130 60.130 59.434 0.696 RESID 162 (Y): CB 37.730 37.730 37.121 0.609 RESID 162 (Y): H 7.338 7.338 7.309 0.029 RESID 163 (V): N 122.680 122.680 123.036 -0.356 RESID 163 (V): HA 3.542 3.542 3.702 -0.160 RESID 163 (V): C 177.950 177.950 177.677 0.273 RESID 163 (V): CA 67.230 67.230 67.621 -0.391 RESID 163 (V): CB 31.400 31.400 31.449 -0.049 RESID 163 (V): H 8.410 8.410 8.434 -0.024 RESID 164 (R): N 118.200 118.200 119.882 -1.682 RESID 164 (R): HA 3.673 3.673 4.009 -0.336 RESID 164 (R): C 177.490 177.490 178.149 -0.659 RESID 164 (R): CA 60.990 60.990 59.641 1.349 RESID 164 (R): CB 30.090 30.090 30.172 -0.081 RESID 164 (R): H 8.606 8.606 8.340 0.266 RESID 165 (A): N 118.270 118.270 120.943 -2.673 RESID 165 (A): HA 4.054 4.054 4.079 -0.025 RESID 165 (A): C 180.370 180.370 179.555 0.815 RESID 165 (A): CA 55.150 55.150 55.106 0.044 RESID 165 (A): CB 17.830 17.830 18.032 -0.202 RESID 165 (A): H 7.788 7.788 7.719 0.069 RESID 166 (H): N 116.930 116.930 119.107 -2.177 RESID 166 (H): HA 4.215 4.215 4.315 -0.100 RESID 166 (H): C 177.160 177.160 177.640 -0.480 RESID 166 (H): CA 59.540 59.540 59.977 -0.437 RESID 166 (H): CB 28.940 28.940 29.984 -1.044 RESID 166 (H): H 8.191 8.191 8.197 -0.006 RESID 167 (I): N 118.600 118.600 119.595 -0.995 RESID 167 (I): HA 3.495 3.495 3.633 -0.138 RESID 167 (I): C 178.680 178.680 178.391 0.289 RESID 167 (I): CA 66.610 66.610 65.566 1.044 RESID 167 (I): CB 37.740 37.740 37.948 -0.208 RESID 167 (I): H 8.237 8.237 8.221 0.016 RESID 168 (V): N 121.960 121.960 121.361 0.599 RESID 168 (V): HA 3.414 3.414 3.748 -0.334 RESID 168 (V): C 178.450 178.450 178.414 0.036 RESID 168 (V): CA 67.200 67.200 66.760 0.440 RESID 168 (V): CB 31.550 31.550 31.514 0.036 RESID 168 (V): H 8.589 8.589 8.410 0.179 RESID 169 (Q): N 118.920 118.920 118.837 0.083 RESID 169 (Q): HA 4.039 4.039 3.952 0.087 RESID 169 (Q): C 179.240 179.240 178.263 0.977 RESID 169 (Q): CA 59.230 59.230 59.432 -0.202 RESID 169 (Q): CB 28.300 28.300 28.663 -0.363 RESID 169 (Q): H 8.228 8.228 8.020 0.208 RESID 170 (R): N 116.050 116.050 120.239 -4.189 RESID 170 (R): HA 4.258 4.258 4.023 0.235 RESID 170 (R): C 178.030 178.030 178.661 -0.631 RESID 170 (R): CA 56.160 56.160 59.217 -3.057 RESID 170 (R): CB 29.870 29.870 30.234 -0.364 RESID 170 (R): H 8.017 8.017 8.125 -0.108 RESID 171 (T): N 108.860 108.860 113.396 -4.536 RESID 171 (T): HA 4.416 4.416 4.021 0.395 RESID 171 (T): C 175.260 175.260 176.647 -1.387 RESID 171 (T): CA 62.930 62.930 66.306 -3.376 RESID 171 (T): CB 68.070 68.070 68.533 -0.463 RESID 171 (T): H 7.852 7.852 8.383 -0.531 RESID 172 (S): N 116.840 116.840 118.085 -1.245 RESID 172 (S): HA 4.579 4.579 4.188 0.391 RESID 172 (S): C 175.710 175.710 177.243 -1.533 RESID 172 (S): CA 60.200 60.200 61.272 -1.072 RESID 172 (S): CB 63.300 63.300 63.015 0.285 RESID 172 (S): H 7.637 7.637 8.062 -0.425 RESID 173 (S): N 115.830 115.830 115.841 -0.011 RESID 173 (S): HA 4.537 4.537 4.338 0.199 RESID 173 (S): C 174.410 174.410 175.140 -0.730 RESID 173 (S): CA 58.670 58.670 61.202 -2.532 RESID 173 (S): CB 63.780 63.780 63.489 0.291 RESID 173 (S): H 7.936 7.936 7.968 -0.032 RESID 174 (N): N 117.310 117.310 117.798 -0.488 RESID 174 (N): HA 4.743 4.743 4.951 -0.208 RESID 174 (N): C 174.430 174.430 174.150 0.280 RESID 174 (N): CA 54.000 54.000 53.003 0.997 RESID 174 (N): CB 39.000 39.000 39.420 -0.420 RESID 174 (N): H 8.113 8.113 7.699 0.414 RESID 175 (D): N 116.820 116.820 116.904 -0.084 RESID 175 (D): HA 4.444 4.444 4.225 0.219 RESID 175 (D): C 174.880 174.880 173.814 1.066 RESID 175 (D): CA 55.120 55.120 55.623 -0.503 RESID 175 (D): CB 39.600 39.600 38.796 0.804 RESID 175 (D): H 8.358 8.358 7.836 0.522 RESID 176 (I): N 118.960 118.960 118.507 0.453 RESID 176 (I): HA 4.463 4.463 4.683 -0.220 RESID 176 (I): C 174.700 174.700 175.861 -1.161 RESID 176 (I): CA 60.850 60.850 60.348 0.502 RESID 176 (I): CB 40.740 40.740 39.023 1.718 RESID 176 (I): H 7.715 7.715 8.234 -0.519 RESID 177 (T): N 122.480 122.480 124.763 -2.283 RESID 177 (T): HA 4.482 4.482 4.529 -0.047 RESID 177 (T): C 173.040 173.040 173.415 -0.375 RESID 177 (T): CA 62.390 62.390 62.221 0.169 RESID 177 (T): CB 70.320 70.320 69.678 0.642 RESID 177 (T): H 8.773 8.773 9.137 -0.364 RESID 178 (L): N 129.770 129.770 129.042 0.728 RESID 178 (L): HA 4.688 4.688 4.601 0.087 RESID 178 (L): C 175.970 175.970 177.300 -1.330 RESID 178 (L): CA 54.160 54.160 55.308 -1.148 RESID 178 (L): CB 43.050 43.050 41.938 1.112 RESID 178 (L): H 9.067 9.067 8.853 0.214 RESID 179 (R): N 127.920 127.920 126.644 1.276 RESID 179 (R): HA 4.520 4.520 4.502 0.018 RESID 179 (R): C 176.520 176.520 176.376 0.144 RESID 179 (R): CA 55.810 55.810 56.685 -0.875 RESID 179 (R): CB 30.310 30.310 31.596 -1.286 RESID 179 (R): H 9.187 9.187 9.148 0.039 RESID 180 (G): N 105.030 105.030 105.437 -0.407 RESID 180 (G): C 171.370 171.370 171.639 -0.269 RESID 180 (G): CA 45.570 45.570 45.011 0.559 RESID 180 (G): H 7.287 7.287 7.628 -0.341 RESID 181 (I): N 120.340 120.340 119.630 0.710 RESID 181 (I): HA 5.115 5.115 4.907 0.208 RESID 181 (I): C 175.000 175.000 175.226 -0.226 RESID 181 (I): CA 60.620 60.620 60.585 0.035 RESID 181 (I): CB 40.910 40.910 40.989 -0.079 RESID 181 (I): H 8.495 8.495 8.376 0.119 RESID 182 (R): N 127.700 127.700 129.441 -1.741 RESID 182 (R): HA 4.949 4.949 4.687 0.262 RESID 182 (R): C 175.590 175.590 174.990 0.600 RESID 182 (R): CA 54.060 54.060 54.883 -0.823 RESID 182 (R): CB 33.500 33.500 32.161 1.339 RESID 182 (R): H 8.951 8.951 9.018 -0.067 RESID 183 (T): N 118.880 118.880 123.075 -4.195 RESID 183 (T): HA 5.434 5.434 5.417 0.017 RESID 183 (T): C 174.210 174.210 174.272 -0.062 RESID 183 (T): CA 60.840 60.840 61.301 -0.461 RESID 183 (T): CB 70.710 70.710 69.972 0.738 RESID 183 (T): H 8.849 8.849 8.496 0.353 RESID 184 (G): N 112.680 112.680 113.973 -1.293 RESID 184 (G): CA 44.730 44.730 43.050 1.680 RESID 184 (G): H 8.864 8.864 8.918 -0.054 RESID 185 (P): HA 4.757 4.757 4.316 0.441 RESID 185 (P): C 177.180 177.180 176.224 0.956 RESID 185 (P): CA 63.250 63.250 63.194 0.056 RESID 185 (P): CB 32.850 32.850 32.030 0.820 RESID 186 (A): N 124.210 124.210 126.475 -2.265 RESID 186 (A): HA 4.544 4.544 4.359 0.185 RESID 186 (A): C 176.500 176.500 177.069 -0.569 RESID 186 (A): CA 51.380 51.380 52.108 -0.728 RESID 186 (A): CB 20.990 20.990 20.466 0.523 RESID 186 (A): H 8.118 8.118 8.553 -0.435 RESID 187 (G): N 107.610 107.610 107.240 0.370 RESID 187 (G): C 173.770 173.770 173.834 -0.064 RESID 187 (G): CA 44.870 44.870 45.456 -0.586 RESID 187 (G): H 8.182 8.182 7.795 0.387 RESID 188 (D): N 118.800 118.800 120.472 -1.672 RESID 188 (D): HA 4.346 4.346 4.721 -0.375 RESID 188 (D): C 175.140 175.140 175.565 -0.425 RESID 188 (D): CA 55.300 55.300 54.390 0.910 RESID 188 (D): CB 39.470 39.470 42.657 -3.187 RESID 188 (D): H 8.620 8.620 8.611 0.009 RESID 189 (D): N 113.460 113.460 118.595 -5.135 RESID 189 (D): HA 4.514 4.514 4.877 -0.363 RESID 189 (D): C 175.260 175.260 174.268 0.992 RESID 189 (D): CA 55.100 55.100 53.224 1.876 RESID 189 (D): CB 39.710 39.710 40.911 -1.201 RESID 189 (D): H 8.492 8.492 8.414 0.078 RESID 190 (N): N 115.840 115.840 116.757 -0.917 RESID 190 (N): HA 5.260 5.260 5.366 -0.106 RESID 190 (N): C 174.270 174.270 173.557 0.713 RESID 190 (N): CA 52.780 52.780 51.544 1.236 RESID 190 (N): CB 40.650 40.650 41.147 -0.497 RESID 190 (N): H 7.524 7.524 7.545 -0.021 RESID 191 (I): N 114.380 114.380 119.824 -5.444 RESID 191 (I): HA 4.904 4.904 4.660 0.244 RESID 191 (I): C 174.740 174.740 173.507 1.233 RESID 191 (I): CA 59.940 59.940 60.225 -0.285 RESID 191 (I): CB 41.750 41.750 42.469 -0.719 RESID 191 (I): H 9.056 9.056 9.316 -0.260 RESID 192 (T): N 115.430 115.430 124.762 -9.332 RESID 192 (T): HA 5.296 5.296 5.267 0.029 RESID 192 (T): C 174.220 174.220 173.743 0.477 RESID 192 (T): CA 60.460 60.460 61.774 -1.314 RESID 192 (T): CB 70.330 70.330 69.847 0.483 RESID 192 (T): H 8.871 8.871 9.155 -0.284 RESID 193 (L): N 128.460 128.460 130.078 -1.618 RESID 193 (L): HA 5.154 5.154 4.865 0.289 RESID 193 (L): C 175.570 175.570 176.119 -0.549 RESID 193 (L): CA 53.970 53.970 54.513 -0.543 RESID 193 (L): CB 44.710 44.710 42.423 2.287 RESID 193 (L): H 9.609 9.609 9.287 0.323 RESID 194 (T): N 120.740 120.740 123.266 -2.526 RESID 194 (T): HA 5.274 5.274 4.975 0.299 RESID 194 (T): C 173.430 173.430 173.324 0.106 RESID 194 (T): CA 61.530 61.530 62.100 -0.570 RESID 194 (T): CB 69.800 69.800 69.102 0.698 RESID 194 (T): H 8.175 8.175 9.327 -1.152 RESID 195 (A): N 129.700 129.700 130.022 -0.322 RESID 195 (A): HA 5.227 5.227 5.136 0.091 RESID 195 (A): C 175.320 175.320 176.338 -1.018 RESID 195 (A): CA 49.700 49.700 50.164 -0.464 RESID 195 (A): CB 20.670 20.670 20.753 -0.083 RESID 195 (A): H 9.633 9.633 9.193 0.440 RESID 196 (H): N 122.930 122.930 125.147 -2.217 RESID 196 (H): HA 4.950 4.950 4.929 0.021 RESID 196 (H): C 173.450 173.450 174.347 -0.897 RESID 196 (H): CA 55.660 55.660 55.085 0.575 RESID 196 (H): CB 29.660 29.660 30.064 -0.404 RESID 196 (H): H 8.891 8.891 9.270 -0.379 RESID 197 (L): N 124.650 124.650 125.241 -0.591 RESID 197 (L): HA 5.549 5.549 5.096 0.454 RESID 197 (L): C 176.560 176.560 175.131 1.429 RESID 197 (L): CA 53.270 53.270 53.590 -0.320 RESID 197 (L): CB 45.500 45.500 45.247 0.253 RESID 197 (L): H 9.258 9.258 9.439 -0.181 RESID 198 (L): N 121.810 121.810 122.486 -0.676 RESID 198 (L): HA 5.368 5.368 5.014 0.354 RESID 198 (L): C 175.490 175.490 175.274 0.216 RESID 198 (L): CA 54.160 54.160 54.115 0.045 RESID 198 (L): CB 46.130 46.130 44.048 2.082 RESID 198 (L): H 8.975 8.975 9.289 -0.314 RESID 199 (M): N 120.000 120.000 123.838 -3.838 RESID 199 (M): HA 5.050 5.050 5.066 -0.016 RESID 199 (M): C 174.660 174.660 174.856 -0.196 RESID 199 (M): CA 54.740 54.740 53.850 0.890 RESID 199 (M): CB 37.690 37.690 36.430 1.260 RESID 199 (M): H 9.110 9.110 8.891 0.219 RESID 200 (V): N 123.600 123.600 125.576 -1.976 RESID 200 (V): HA 4.246 4.246 3.950 0.296 RESID 200 (V): C 176.670 176.670 177.346 -0.676 RESID 200 (V): CA 62.860 62.860 64.032 -1.172 RESID 200 (V): CB 32.230 32.230 31.647 0.583 RESID 200 (V): H 8.613 8.613 7.974 0.639 RESID 201 (G): N 113.460 113.460 115.561 -2.101 RESID 201 (G): C 173.330 173.330 174.022 -0.692 RESID 201 (G): CA 44.910 44.910 45.234 -0.324 RESID 201 (G): H 8.492 8.492 8.879 -0.387 RESID 202 (H): N 116.800 116.800 120.287 -3.487 RESID 202 (H): HA 4.927 4.927 4.191 0.736 RESID 202 (H): C 174.410 174.410 173.678 0.732 RESID 202 (H): CA 55.190 55.190 56.097 -0.907 RESID 202 (H): CB 28.710 28.710 29.027 -0.317 RESID 202 (H): H 8.614 8.614 8.221 0.393 RESID 203 (T): N 113.640 113.640 123.172 -9.532 RESID 203 (T): HA 4.736 4.736 4.565 0.171 RESID 203 (T): CA 58.490 58.490 59.603 -1.113 RESID 203 (T): H 7.996 7.996 7.903 0.093 RESID 204 (P): HA 3.913 3.913 3.832 0.081 RESID 204 (P): C 177.020 177.020 178.035 -1.015 RESID 204 (P): CA 63.920 63.920 65.522 -1.602 RESID 204 (P): CB 32.910 32.910 31.713 1.197 RESID 205 (A): N 123.720 123.720 118.808 4.912 RESID 205 (A): HA 4.054 4.054 3.984 0.070 RESID 205 (A): C 180.110 180.110 179.541 0.569 RESID 205 (A): CA 55.770 55.770 55.113 0.657 RESID 205 (A): CB 18.500 18.500 18.142 0.358 RESID 205 (A): H 8.051 8.051 8.412 -0.361 RESID 206 (K): N 115.160 115.160 118.521 -3.361 RESID 206 (K): HA 3.891 3.891 3.979 -0.088 RESID 206 (K): C 179.170 179.170 178.954 0.216 RESID 206 (K): CA 59.540 59.540 59.092 0.448 RESID 206 (K): CB 32.900 32.900 32.250 0.650 RESID 206 (K): H 8.194 8.194 7.478 0.716 RESID 207 (L): N 119.280 119.280 120.736 -1.456 RESID 207 (L): HA 3.700 3.700 3.880 -0.180 RESID 207 (L): C 177.750 177.750 177.890 -0.140 RESID 207 (L): CA 56.350 56.350 57.672 -1.321 RESID 207 (L): CB 40.110 40.110 41.527 -1.417 RESID 207 (L): H 6.923 6.923 7.711 -0.788 RESID 208 (E): N 118.550 118.550 119.557 -1.007 RESID 208 (E): HA 3.796 3.796 3.838 -0.042 RESID 208 (E): C 179.530 179.530 178.880 0.650 RESID 208 (E): CA 59.280 59.280 59.892 -0.612 RESID 208 (E): CB 28.820 28.820 29.497 -0.677 RESID 208 (E): H 7.758 7.758 8.495 -0.737 RESID 209 (R): N 118.630 118.630 118.701 -0.071 RESID 209 (R): HA 4.094 4.094 4.076 0.018 RESID 209 (R): C 177.940 177.940 179.147 -1.207 RESID 209 (R): CA 59.010 59.010 58.945 0.065 RESID 209 (R): CB 29.760 29.760 30.124 -0.364 RESID 209 (R): H 7.771 7.771 8.365 -0.594 RESID 210 (L): N 120.460 120.460 122.178 -1.718 RESID 210 (L): HA 4.138 4.138 4.246 -0.108 RESID 210 (L): C 178.400 178.400 178.218 0.182 RESID 210 (L): CA 58.150 58.150 57.723 0.427 RESID 210 (L): CB 41.440 41.440 41.835 -0.395 RESID 210 (L): H 7.228 7.228 7.662 -0.434 RESID 211 (V): N 117.460 117.460 119.482 -2.022 RESID 211 (V): HA 3.494 3.494 3.605 -0.111 RESID 211 (V): C 177.680 177.680 178.281 -0.601 RESID 211 (V): CA 66.920 66.920 66.354 0.566 RESID 211 (V): CB 31.120 31.120 30.521 0.599 RESID 211 (V): H 8.321 8.321 8.216 0.105 RESID 212 (A): N 123.460 123.460 122.094 1.366 RESID 212 (A): HA 4.081 4.081 4.029 0.052 RESID 212 (A): C 180.700 180.700 179.429 1.271 RESID 212 (A): CA 55.200 55.200 55.672 -0.471 RESID 212 (A): CB 17.910 17.910 18.234 -0.324 RESID 212 (A): H 8.009 8.009 8.638 -0.629 RESID 213 (E): N 117.380 117.380 119.086 -1.706 RESID 213 (E): HA 3.971 3.971 4.127 -0.156 RESID 213 (E): C 180.650 180.650 178.689 1.961 RESID 213 (E): CA 59.150 59.150 58.648 0.502 RESID 213 (E): CB 29.600 29.600 30.042 -0.442 RESID 213 (E): H 8.017 8.017 7.691 0.326 RESID 214 (L): N 119.310 119.310 120.502 -1.192 RESID 214 (L): HA 3.932 3.932 3.941 -0.009 RESID 214 (L): C 178.180 178.180 179.031 -0.851 RESID 214 (L): CA 57.630 57.630 57.825 -0.195 RESID 214 (L): CB 42.670 42.670 41.506 1.164 RESID 214 (L): H 8.358 8.358 8.257 0.101 RESID 215 (S): N 111.790 111.790 114.996 -3.206 RESID 215 (S): HA 3.971 3.971 4.246 -0.275 RESID 215 (S): C 174.270 174.270 175.888 -1.618 RESID 215 (S): CA 61.210 61.210 61.449 -0.239 RESID 215 (S): CB 63.170 63.170 63.284 -0.114 RESID 215 (S): H 7.987 7.987 8.381 -0.394 RESID 216 (L): N 118.370 118.370 120.583 -2.213 RESID 216 (L): HA 4.324 4.324 4.198 0.126 RESID 216 (L): C 177.760 177.760 176.410 1.350 RESID 216 (L): CA 54.470 54.470 55.631 -1.161 RESID 216 (L): CB 42.580 42.580 42.452 0.128 RESID 216 (L): H 6.947 6.947 7.574 -0.627 RESID 217 (Q): N 120.780 120.780 119.621 1.159 RESID 217 (Q): HA 4.272 4.272 4.383 -0.111 RESID 217 (Q): CA 53.500 53.500 53.303 0.197 RESID 217 (Q): H 7.409 7.409 7.437 -0.028 RESID 218 (P): HA 4.293 4.293 4.201 0.092 RESID 218 (P): C 177.710 177.710 177.063 0.647 RESID 218 (P): CA 63.530 63.530 63.863 -0.333 RESID 218 (P): CB 31.460 31.460 31.584 -0.124 RESID 219 (G): N 110.660 110.660 111.335 -0.675 RESID 219 (G): C 172.680 172.680 173.354 -0.674 RESID 219 (G): CA 45.080 45.080 45.288 -0.208 RESID 219 (G): H 8.732 8.732 8.077 0.655 RESID 220 (V): N 119.020 119.020 122.420 -3.400 RESID 220 (V): HA 3.879 3.879 4.119 -0.240 RESID 220 (V): C 175.700 175.700 175.477 0.223 RESID 220 (V): CA 63.000 63.000 63.561 -0.561 RESID 220 (V): CB 31.620 31.620 31.135 0.485 RESID 220 (V): H 7.317 7.317 7.462 -0.145 RESID 221 (Y): N 127.780 127.780 125.927 1.853 RESID 221 (Y): HA 4.682 4.682 4.467 0.215 RESID 221 (Y): C 175.600 175.600 175.720 -0.120 RESID 221 (Y): CA 58.600 58.600 59.907 -1.306 RESID 221 (Y): CB 39.840 39.840 39.806 0.034 RESID 221 (Y): H 8.954 8.954 9.186 -0.232 RESID 222 (A): N 119.070 119.070 118.706 0.364 RESID 222 (A): HA 4.612 4.612 4.625 -0.013 RESID 222 (A): C 175.320 175.320 174.643 0.677 RESID 222 (A): CA 52.220 52.220 51.812 0.408 RESID 222 (A): CB 22.480 22.480 22.574 -0.094 RESID 222 (A): H 7.739 7.739 7.970 -0.231 RESID 223 (V): N 118.890 118.890 119.772 -0.882 RESID 223 (V): HA 5.115 5.115 5.274 -0.159 RESID 223 (V): C 173.530 173.530 173.904 -0.374 RESID 223 (V): CA 60.650 60.650 60.400 0.250 RESID 223 (V): CB 33.960 33.960 34.763 -0.803 RESID 223 (V): H 8.256 8.256 8.201 0.055 RESID 224 (H): N 122.500 122.500 126.243 -3.743 RESID 224 (H): HA 5.017 5.017 4.913 0.104 RESID 224 (H): C 172.680 172.680 173.873 -1.193 RESID 224 (H): CA 54.340 54.340 55.548 -1.208 RESID 224 (H): CB 33.650 33.650 33.380 0.271 RESID 224 (H): H 8.845 8.845 9.263 -0.418 RESID 225 (W): N 119.250 119.250 124.257 -5.007 RESID 225 (W): HA 5.906 5.906 5.860 0.046 RESID 225 (W): C 173.420 173.420 174.636 -1.216 RESID 225 (W): CA 54.410 54.410 54.779 -0.369 RESID 225 (W): CB 32.790 32.790 31.936 0.854 RESID 225 (W): H 8.324 8.324 8.532 -0.208 RESID 226 (Y): N 116.780 116.780 124.464 -7.684 RESID 226 (Y): HA 4.605 4.605 4.718 -0.113 RESID 226 (Y): C 174.770 174.770 174.047 0.723 RESID 226 (Y): CA 56.580 56.580 57.427 -0.847 RESID 226 (Y): CB 41.800 41.800 42.228 -0.428 RESID 226 (Y): H 9.155 9.155 9.413 -0.258 RESID 227 (A): N 125.910 125.910 129.932 -4.022 RESID 227 (A): HA 4.626 4.626 4.351 0.275 RESID 227 (A): C 177.920 177.920 176.883 1.037 RESID 227 (A): CA 52.140 52.140 52.276 -0.136 RESID 227 (A): CB 20.020 20.020 19.305 0.715 RESID 227 (A): H 9.100 9.100 8.442 0.658 RESID 228 (G): N 109.640 109.640 112.476 -2.836 RESID 228 (G): C 173.140 173.140 173.003 0.137 RESID 228 (G): CA 44.940 44.940 44.522 0.418 RESID 228 (G): H 7.998 7.998 8.438 -0.440 RESID 229 (E): N 118.720 118.720 121.729 -3.009 RESID 229 (E): HA 4.296 4.296 4.202 0.094 RESID 229 (E): C 176.240 176.240 175.833 0.407 RESID 229 (E): CA 56.200 56.200 55.307 0.893 RESID 229 (E): CB 30.410 30.410 28.150 2.260 RESID 229 (E): H 8.416 8.416 8.618 -0.202 RESID 230 (H): N 118.440 118.440 122.910 -4.470 RESID 230 (H): HA 4.626 4.626 4.158 0.468 RESID 230 (H): C 173.960 173.960 173.785 0.175 RESID 230 (H): CA 54.960 54.960 58.108 -3.148 RESID 230 (H): CB 29.210 29.210 28.937 0.273 RESID 230 (H): H 8.360 8.360 8.301 0.059 RESID 231 (A): N 125.560 125.560 118.808 6.752 RESID 231 (A): HA 4.171 4.171 4.013 0.158 RESID 231 (A): C 177.280 177.280 177.019 0.261 RESID 231 (A): CA 52.510 52.510 52.623 -0.113 RESID 231 (A): CB 19.130 19.130 17.487 1.643 RESID 231 (A): H 8.356 8.356 8.169 0.187 RESID 232 (Q): N 119.610 119.610 119.590 0.020 RESID 232 (Q): HA 4.226 4.226 4.421 -0.195 RESID 232 (Q): C 175.300 175.300 175.887 -0.587 RESID 232 (Q): CA 55.630 55.630 55.111 0.519 RESID 232 (Q): CB 29.410 29.410 28.979 0.431 RESID 232 (Q): H 8.177 8.177 7.796 0.381 RESID 233 (A): N 125.510 125.510 130.072 -4.562 RESID 233 (A): HA 4.237 4.237 4.417 -0.180 RESID 233 (A): C 176.520 176.520 176.969 -0.449 RESID 233 (A): CA 52.480 52.480 52.307 0.173 RESID 233 (A): CB 19.210 19.210 18.488 0.722 RESID 233 (A): H 8.256 8.256 8.696 -0.440 N HA C CA CB H RESID 143 (D): -4.249 0.058 0.127 -0.793 -11.605 -0.306 RESID 144 (E): -2.230 -0.261 0.229 0.461 11.150 0.206 RESID 145 (G): -1.329 ----- 0.224 0.046 ----- -0.077 RESID 146 (L): 2.386 -0.505 1.273 1.169 -1.524 0.615 RESID 147 (Q): -0.416 0.233 ----- -0.258 ----- 0.284 RESID 148 (P): ----- 0.411 1.393 -0.840 1.168 ----- RESID 149 (Y): -4.030 0.080 -0.382 0.759 2.157 -0.615 RESID 150 (Q): -4.102 0.052 0.231 -0.585 1.452 -0.092 RESID 151 (V): -4.335 0.343 -1.283 -0.275 2.713 -0.512 RESID 152 (R): -1.344 0.225 0.021 -0.207 2.141 -0.228 RESID 153 (V): 1.282 0.124 0.797 0.602 0.354 0.637 RESID 154 (I): -3.219 0.673 0.860 -0.846 0.424 -0.219 RESID 155 (C): -2.778 -0.006 -1.745 -0.940 1.859 -0.083 RESID 156 (R): 0.508 -0.147 ----- -1.432 ----- -0.134 RESID 157 (P): ----- 0.034 2.095 1.012 -0.019 ----- RESID 158 (K): 0.442 0.132 -0.606 -0.208 -0.130 0.134 RESID 159 (A): -2.285 1.655 -0.786 -1.742 0.882 0.045 RESID 160 (E): -0.153 -0.324 -0.938 1.532 0.272 -0.259 RESID 161 (T): -3.041 -0.051 -0.438 -0.389 -0.450 0.455 RESID 162 (Y): 1.465 -0.208 1.168 0.696 0.609 0.029 RESID 163 (V): -0.356 -0.160 0.273 -0.391 -0.049 -0.024 RESID 164 (R): -1.682 -0.336 -0.659 1.349 -0.081 0.266 RESID 165 (A): -2.673 -0.025 0.815 0.044 -0.202 0.069 RESID 166 (H): -2.177 -0.100 -0.480 -0.437 -1.044 -0.006 RESID 167 (I): -0.995 -0.138 0.289 1.044 -0.208 0.016 RESID 168 (V): 0.599 -0.334 0.036 0.440 0.036 0.179 RESID 169 (Q): 0.083 0.087 0.977 -0.202 -0.363 0.208 RESID 170 (R): -4.189 0.235 -0.631 -3.057 -0.364 -0.108 RESID 171 (T): -4.536 0.395 -1.387 -3.376 -0.463 -0.531 RESID 172 (S): -1.245 0.391 -1.533 -1.072 0.285 -0.425 RESID 173 (S): -0.011 0.199 -0.730 -2.532 0.291 -0.032 RESID 174 (N): -0.488 -0.208 0.280 0.997 -0.420 0.414 RESID 175 (D): -0.084 0.219 1.066 -0.503 0.804 0.522 RESID 176 (I): 0.453 -0.220 -1.161 0.502 1.718 -0.519 RESID 177 (T): -2.283 -0.047 -0.375 0.169 0.642 -0.364 RESID 178 (L): 0.728 0.087 -1.330 -1.148 1.112 0.214 RESID 179 (R): 1.276 0.018 0.144 -0.875 -1.286 0.039 RESID 180 (G): -0.407 ----- -0.269 0.559 ----- -0.341 RESID 181 (I): 0.710 0.208 -0.226 0.035 -0.079 0.119 RESID 182 (R): -1.741 0.262 0.600 -0.823 1.339 -0.067 RESID 183 (T): -4.195 0.017 -0.062 -0.461 0.738 0.353 RESID 184 (G): -1.293 ----- ----- 1.680 ----- -0.054 RESID 185 (P): ----- 0.441 0.956 0.056 0.820 ----- RESID 186 (A): -2.265 0.185 -0.569 -0.728 0.523 -0.435 RESID 187 (G): 0.370 ----- -0.064 -0.586 ----- 0.387 RESID 188 (D): -1.672 -0.375 -0.425 0.910 -3.187 0.009 RESID 189 (D): -5.135 -0.363 0.992 1.876 -1.201 0.078 RESID 190 (N): -0.917 -0.106 0.713 1.236 -0.497 -0.021 RESID 191 (I): -5.444 0.244 1.233 -0.285 -0.719 -0.260 RESID 192 (T): -9.332 0.029 0.477 -1.314 0.483 -0.284 RESID 193 (L): -1.618 0.289 -0.549 -0.543 2.287 0.323 RESID 194 (T): -2.526 0.299 0.106 -0.570 0.698 -1.152 RESID 195 (A): -0.322 0.091 -1.018 -0.464 -0.083 0.440 RESID 196 (H): -2.217 0.021 -0.897 0.575 -0.404 -0.379 RESID 197 (L): -0.591 0.454 1.429 -0.320 0.253 -0.181 RESID 198 (L): -0.676 0.354 0.216 0.045 2.082 -0.314 RESID 199 (M): -3.838 -0.016 -0.196 0.890 1.260 0.219 RESID 200 (V): -1.976 0.296 -0.676 -1.172 0.583 0.639 RESID 201 (G): -2.101 ----- -0.692 -0.324 ----- -0.387 RESID 202 (H): -3.487 0.736 0.732 -0.907 -0.317 0.393 RESID 203 (T): -9.532 0.171 ----- -1.113 ----- 0.093 RESID 204 (P): ----- 0.081 -1.015 -1.602 1.197 ----- RESID 205 (A): 4.912 0.070 0.569 0.657 0.358 -0.361 RESID 206 (K): -3.361 -0.088 0.216 0.448 0.650 0.716 RESID 207 (L): -1.456 -0.180 -0.140 -1.321 -1.417 -0.788 RESID 208 (E): -1.007 -0.042 0.650 -0.612 -0.677 -0.737 RESID 209 (R): -0.071 0.018 -1.207 0.065 -0.364 -0.594 RESID 210 (L): -1.718 -0.108 0.182 0.427 -0.395 -0.434 RESID 211 (V): -2.022 -0.111 -0.601 0.566 0.599 0.105 RESID 212 (A): 1.366 0.052 1.271 -0.471 -0.324 -0.629 RESID 213 (E): -1.706 -0.156 1.961 0.502 -0.442 0.326 RESID 214 (L): -1.192 -0.009 -0.851 -0.195 1.164 0.101 RESID 215 (S): -3.206 -0.275 -1.618 -0.239 -0.114 -0.394 RESID 216 (L): -2.213 0.126 1.350 -1.161 0.128 -0.627 RESID 217 (Q): 1.159 -0.111 ----- 0.197 ----- -0.028 RESID 218 (P): ----- 0.092 0.647 -0.333 -0.124 ----- RESID 219 (G): -0.675 ----- -0.674 -0.208 ----- 0.655 RESID 220 (V): -3.400 -0.240 0.223 -0.561 0.485 -0.145 RESID 221 (Y): 1.853 0.215 -0.120 -1.306 0.034 -0.232 RESID 222 (A): 0.364 -0.013 0.677 0.408 -0.094 -0.231 RESID 223 (V): -0.882 -0.159 -0.374 0.250 -0.803 0.055 RESID 224 (H): -3.743 0.104 -1.193 -1.208 0.271 -0.418 RESID 225 (W): -5.007 0.046 -1.216 -0.369 0.854 -0.208 RESID 226 (Y): -7.684 -0.113 0.723 -0.847 -0.428 -0.258 RESID 227 (A): -4.022 0.275 1.037 -0.136 0.715 0.658 RESID 228 (G): -2.836 ----- 0.137 0.418 ----- -0.440 RESID 229 (E): -3.009 0.094 0.407 0.893 2.260 -0.202 RESID 230 (H): -4.470 0.468 0.175 -3.148 0.273 0.059 RESID 231 (A): 6.752 0.158 0.261 -0.113 1.643 0.187 RESID 232 (Q): 0.020 -0.195 -0.587 0.519 0.431 0.381 RESID 233 (A): -4.562 -0.180 -0.449 0.173 0.722 -0.440 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 87 Average Difference: 1.694 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 99 Average Difference: -0.075 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 87 Average Difference: -0.014 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 92 Average Difference: 0.230 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 2.053 ppm Count: 81 Average Difference: -0.284 +/- 2.046 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 87 Average Difference: 0.058 +/- 0.374 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 126.718 -3.528 RESID 142 (E): HA 4.259 4.259 4.709 -0.450 RESID 142 (E): C 176.320 176.320 175.250 1.070 RESID 142 (E): CA 56.900 56.900 55.794 1.106 RESID 142 (E): CB 29.660 29.660 31.912 -2.252 RESID 142 (E): H 8.483 8.483 8.297 0.186 RESID 143 (D): N 120.720 120.720 125.180 -4.460 RESID 143 (D): HA 4.626 4.626 4.679 -0.053 RESID 143 (D): C 176.240 176.240 175.583 0.657 RESID 143 (D): CA 54.510 54.510 54.465 0.045 RESID 143 (D): CB 29.680 29.680 40.565 -10.885 RESID 143 (D): H 8.239 8.239 8.781 -0.542 RESID 144 (E): N 120.380 120.380 121.005 -0.625 RESID 144 (E): HA 4.316 4.316 4.475 -0.159 RESID 144 (E): C 176.720 176.720 176.188 0.532 RESID 144 (E): CA 56.610 56.610 55.983 0.627 RESID 144 (E): CB 40.990 40.990 30.212 10.778 RESID 144 (E): H 8.246 8.246 7.928 0.318 RESID 145 (G): N 108.670 108.670 107.341 1.329 RESID 145 (G): C 173.960 173.960 173.185 0.775 RESID 145 (G): CA 45.170 45.170 45.326 -0.156 RESID 145 (G): H 8.398 8.398 7.939 0.459 RESID 146 (L): N 121.370 121.370 120.157 1.213 RESID 146 (L): HA 4.363 4.363 4.836 -0.473 RESID 146 (L): C 176.740 176.740 176.171 0.569 RESID 146 (L): CA 55.130 55.130 54.158 0.972 RESID 146 (L): CB 43.170 43.170 44.740 -1.570 RESID 146 (L): H 8.114 8.114 7.804 0.310 RESID 147 (Q): N 122.480 122.480 121.575 0.905 RESID 147 (Q): HA 4.888 4.888 4.550 0.338 RESID 147 (Q): CA 52.270 52.270 53.008 -0.738 RESID 147 (Q): H 8.937 8.937 8.613 0.324 RESID 148 (P): HA 5.426 5.426 4.917 0.509 RESID 148 (P): C 177.000 177.000 175.560 1.440 RESID 148 (P): CA 61.940 61.940 62.437 -0.497 RESID 148 (P): CB 33.000 33.000 31.358 1.642 RESID 149 (Y): N 119.560 119.560 124.733 -5.173 RESID 149 (Y): HA 5.207 5.207 4.983 0.224 RESID 149 (Y): C 174.460 174.460 175.277 -0.817 RESID 149 (Y): CA 57.590 57.590 57.109 0.481 RESID 149 (Y): CB 44.730 44.730 40.791 3.939 RESID 149 (Y): H 8.879 8.879 9.459 -0.580 RESID 150 (Q): N 117.880 117.880 121.547 -3.667 RESID 150 (Q): HA 5.581 5.581 5.394 0.187 RESID 150 (Q): C 175.600 175.600 175.293 0.307 RESID 150 (Q): CA 54.000 54.000 53.879 0.121 RESID 150 (Q): CB 32.830 32.830 30.741 2.089 RESID 150 (Q): H 9.360 9.360 9.525 -0.165 RESID 151 (V): N 120.870 120.870 126.808 -5.938 RESID 151 (V): HA 4.899 4.899 4.781 0.118 RESID 151 (V): C 173.760 173.760 174.924 -1.164 RESID 151 (V): CA 61.250 61.250 62.035 -0.784 RESID 151 (V): CB 34.910 34.910 32.724 2.186 RESID 151 (V): H 8.704 8.704 9.257 -0.553 RESID 152 (R): N 127.570 127.570 128.205 -0.635 RESID 152 (R): HA 5.507 5.507 5.381 0.126 RESID 152 (R): C 174.680 174.680 174.790 -0.110 RESID 152 (R): CA 54.850 54.850 53.966 0.884 RESID 152 (R): CB 33.540 33.540 31.214 2.326 RESID 152 (R): H 9.281 9.281 9.549 -0.268 RESID 153 (V): N 127.260 127.260 126.302 0.958 RESID 153 (V): HA 4.904 4.904 4.749 0.155 RESID 153 (V): C 174.410 174.410 173.721 0.689 RESID 153 (V): CA 60.500 60.500 60.058 0.442 RESID 153 (V): CB 35.100 35.100 34.103 0.997 RESID 153 (V): H 9.732 9.732 8.883 0.849 RESID 154 (I): N 127.210 127.210 130.073 -2.863 RESID 154 (I): HA 5.377 5.377 4.903 0.474 RESID 154 (I): C 176.390 176.390 175.736 0.654 RESID 154 (I): CA 60.140 60.140 60.756 -0.616 RESID 154 (I): CB 38.290 38.290 38.066 0.224 RESID 154 (I): H 8.982 8.982 9.200 -0.218 RESID 155 (C): N 122.760 122.760 124.436 -1.676 RESID 155 (C): HA 5.579 5.579 5.557 0.022 RESID 155 (C): C 171.850 171.850 173.350 -1.500 RESID 155 (C): CA 54.630 54.630 55.459 -0.829 RESID 155 (C): CB 33.500 33.500 31.448 2.052 RESID 155 (C): H 9.438 9.438 9.461 -0.023 RESID 156 (R): N 119.770 119.770 121.753 -1.983 RESID 156 (R): HA 5.079 5.079 5.240 -0.161 RESID 156 (R): CA 54.050 54.050 54.843 -0.793 RESID 156 (R): H 8.521 8.521 8.496 0.025 RESID 157 (P): HA 4.238 4.238 4.259 -0.021 RESID 157 (P): C 180.150 180.150 177.804 2.346 RESID 157 (P): CA 66.520 66.520 65.184 1.336 RESID 157 (P): CB 31.590 31.590 31.842 -0.252 RESID 158 (K): N 115.210 115.210 115.752 -0.542 RESID 158 (K): HA 4.251 4.251 4.166 0.085 RESID 158 (K): C 176.920 176.920 177.433 -0.513 RESID 158 (K): CA 58.360 58.360 58.749 -0.389 RESID 158 (K): CB 31.810 31.810 31.764 0.046 RESID 158 (K): H 8.496 8.496 8.404 0.092 RESID 159 (A): N 120.170 120.170 121.170 -1.000 RESID 159 (A): HA 4.529 4.529 3.439 1.090 RESID 159 (A): C 177.550 177.550 178.266 -0.716 RESID 159 (A): CA 52.330 52.330 53.471 -1.141 RESID 159 (A): CB 19.280 19.280 19.126 0.154 RESID 159 (A): H 7.910 7.910 7.949 -0.039 RESID 160 (E): N 119.120 119.120 120.059 -0.939 RESID 160 (E): HA 3.550 3.550 3.888 -0.338 RESID 160 (E): C 177.560 177.560 178.505 -0.945 RESID 160 (E): CA 61.120 61.120 59.155 1.965 RESID 160 (E): CB 29.190 29.190 28.072 1.118 RESID 160 (E): H 7.554 7.554 7.993 -0.439 RESID 161 (T): N 111.740 111.740 117.374 -5.634 RESID 161 (T): HA 3.984 3.984 3.964 0.020 RESID 161 (T): C 176.510 176.510 176.724 -0.214 RESID 161 (T): CA 66.200 66.200 66.541 -0.341 RESID 161 (T): CB 68.160 68.160 68.886 -0.726 RESID 161 (T): H 8.284 8.284 7.640 0.644 RESID 162 (Y): N 121.260 121.260 119.660 1.600 RESID 162 (Y): HA 4.423 4.423 4.555 -0.132 RESID 162 (Y): C 178.820 178.820 177.349 1.471 RESID 162 (Y): CA 60.130 60.130 59.365 0.765 RESID 162 (Y): CB 37.730 37.730 37.106 0.624 RESID 162 (Y): H 7.338 7.338 7.444 -0.106 RESID 163 (V): N 122.680 122.680 122.745 -0.065 RESID 163 (V): HA 3.542 3.542 3.928 -0.386 RESID 163 (V): C 177.950 177.950 178.194 -0.244 RESID 163 (V): CA 67.230 67.230 66.192 1.038 RESID 163 (V): CB 31.400 31.400 31.445 -0.045 RESID 163 (V): H 8.410 8.410 8.405 0.005 RESID 164 (R): N 118.200 118.200 120.265 -2.065 RESID 164 (R): HA 3.673 3.673 3.983 -0.310 RESID 164 (R): C 177.490 177.490 178.293 -0.803 RESID 164 (R): CA 60.990 60.990 59.886 1.105 RESID 164 (R): CB 30.090 30.090 30.110 -0.020 RESID 164 (R): H 8.606 8.606 8.451 0.155 RESID 165 (A): N 118.270 118.270 120.285 -2.015 RESID 165 (A): HA 4.054 4.054 4.121 -0.067 RESID 165 (A): C 180.370 180.370 179.526 0.844 RESID 165 (A): CA 55.150 55.150 55.043 0.107 RESID 165 (A): CB 17.830 17.830 18.136 -0.306 RESID 165 (A): H 7.788 7.788 7.821 -0.033 RESID 166 (H): N 116.930 116.930 119.137 -2.207 RESID 166 (H): HA 4.215 4.215 4.355 -0.140 RESID 166 (H): C 177.160 177.160 177.591 -0.431 RESID 166 (H): CA 59.540 59.540 59.843 -0.303 RESID 166 (H): CB 28.940 28.940 30.016 -1.076 RESID 166 (H): H 8.191 8.191 7.978 0.213 RESID 167 (I): N 118.600 118.600 119.675 -1.075 RESID 167 (I): HA 3.495 3.495 3.671 -0.176 RESID 167 (I): C 178.680 178.680 178.248 0.432 RESID 167 (I): CA 66.610 66.610 65.676 0.934 RESID 167 (I): CB 37.740 37.740 37.985 -0.245 RESID 167 (I): H 8.237 8.237 8.605 -0.368 RESID 168 (V): N 121.960 121.960 118.078 3.882 RESID 168 (V): HA 3.414 3.414 3.874 -0.460 RESID 168 (V): C 178.450 178.450 177.581 0.869 RESID 168 (V): CA 67.200 67.200 65.417 1.783 RESID 168 (V): CB 31.550 31.550 31.172 0.378 RESID 168 (V): H 8.589 8.589 8.072 0.517 RESID 169 (Q): N 118.920 118.920 120.472 -1.552 RESID 169 (Q): HA 4.039 4.039 4.017 0.022 RESID 169 (Q): C 179.240 179.240 178.405 0.835 RESID 169 (Q): CA 59.230 59.230 59.148 0.082 RESID 169 (Q): CB 28.300 28.300 28.385 -0.085 RESID 169 (Q): H 8.228 8.228 7.782 0.446 RESID 170 (R): N 116.050 116.050 120.156 -4.106 RESID 170 (R): HA 4.258 4.258 3.985 0.273 RESID 170 (R): C 178.030 178.030 178.682 -0.652 RESID 170 (R): CA 56.160 56.160 58.530 -2.370 RESID 170 (R): CB 29.870 29.870 29.727 0.143 RESID 170 (R): H 8.017 8.017 8.460 -0.443 RESID 171 (T): N 108.860 108.860 113.199 -4.339 RESID 171 (T): HA 4.416 4.416 4.072 0.344 RESID 171 (T): C 175.260 175.260 176.752 -1.492 RESID 171 (T): CA 62.930 62.930 66.683 -3.753 RESID 171 (T): CB 68.070 68.070 67.862 0.207 RESID 171 (T): H 7.852 7.852 8.571 -0.719 RESID 172 (S): N 116.840 116.840 119.170 -2.330 RESID 172 (S): HA 4.579 4.579 4.255 0.324 RESID 172 (S): C 175.710 175.710 177.277 -1.567 RESID 172 (S): CA 60.200 60.200 61.872 -1.672 RESID 172 (S): CB 63.300 63.300 62.769 0.531 RESID 172 (S): H 7.637 7.637 7.775 -0.138 RESID 173 (S): N 115.830 115.830 117.516 -1.686 RESID 173 (S): HA 4.537 4.537 4.309 0.228 RESID 173 (S): C 174.410 174.410 175.634 -1.224 RESID 173 (S): CA 58.670 58.670 60.500 -1.830 RESID 173 (S): CB 63.780 63.780 63.236 0.544 RESID 173 (S): H 7.936 7.936 8.193 -0.257 RESID 174 (N): N 117.310 117.310 117.417 -0.107 RESID 174 (N): HA 4.743 4.743 4.818 -0.075 RESID 174 (N): C 174.430 174.430 174.065 0.365 RESID 174 (N): CA 54.000 54.000 52.806 1.194 RESID 174 (N): CB 39.000 39.000 38.679 0.321 RESID 174 (N): H 8.113 8.113 7.898 0.215 RESID 175 (D): N 116.820 116.820 114.505 2.315 RESID 175 (D): HA 4.444 4.444 4.211 0.233 RESID 175 (D): C 174.880 174.880 174.740 0.140 RESID 175 (D): CA 55.120 55.120 55.981 -0.861 RESID 175 (D): CB 39.600 39.600 39.494 0.106 RESID 175 (D): H 8.358 8.358 7.629 0.729 RESID 176 (I): N 118.960 118.960 118.429 0.531 RESID 176 (I): HA 4.463 4.463 4.444 0.019 RESID 176 (I): C 174.700 174.700 175.670 -0.970 RESID 176 (I): CA 60.850 60.850 60.968 -0.117 RESID 176 (I): CB 40.740 40.740 39.297 1.444 RESID 176 (I): H 7.715 7.715 8.017 -0.302 RESID 177 (T): N 122.480 122.480 123.512 -1.032 RESID 177 (T): HA 4.482 4.482 4.627 -0.145 RESID 177 (T): C 173.040 173.040 173.257 -0.217 RESID 177 (T): CA 62.390 62.390 62.079 0.311 RESID 177 (T): CB 70.320 70.320 69.851 0.469 RESID 177 (T): H 8.773 8.773 9.062 -0.289 RESID 178 (L): N 129.770 129.770 128.589 1.181 RESID 178 (L): HA 4.688 4.688 4.660 0.028 RESID 178 (L): C 175.970 175.970 177.257 -1.287 RESID 178 (L): CA 54.160 54.160 55.460 -1.300 RESID 178 (L): CB 43.050 43.050 42.270 0.780 RESID 178 (L): H 9.067 9.067 8.785 0.282 RESID 179 (R): N 127.920 127.920 125.066 2.854 RESID 179 (R): HA 4.520 4.520 4.470 0.050 RESID 179 (R): C 176.520 176.520 176.488 0.032 RESID 179 (R): CA 55.810 55.810 55.421 0.389 RESID 179 (R): CB 30.310 30.310 31.973 -1.663 RESID 179 (R): H 9.187 9.187 9.316 -0.129 RESID 180 (G): N 105.030 105.030 105.925 -0.895 RESID 180 (G): C 171.370 171.370 171.611 -0.241 RESID 180 (G): CA 45.570 45.570 44.946 0.624 RESID 180 (G): H 7.287 7.287 7.672 -0.385 RESID 181 (I): N 120.340 120.340 120.451 -0.111 RESID 181 (I): HA 5.115 5.115 4.884 0.231 RESID 181 (I): C 175.000 175.000 175.070 -0.070 RESID 181 (I): CA 60.620 60.620 60.465 0.155 RESID 181 (I): CB 40.910 40.910 40.499 0.411 RESID 181 (I): H 8.495 8.495 8.369 0.126 RESID 182 (R): N 127.700 127.700 129.258 -1.558 RESID 182 (R): HA 4.949 4.949 4.805 0.144 RESID 182 (R): C 175.590 175.590 175.218 0.372 RESID 182 (R): CA 54.060 54.060 54.666 -0.606 RESID 182 (R): CB 33.500 33.500 32.193 1.307 RESID 182 (R): H 8.951 8.951 9.171 -0.220 RESID 183 (T): N 118.880 118.880 115.270 3.610 RESID 183 (T): HA 5.434 5.434 5.537 -0.103 RESID 183 (T): C 174.210 174.210 174.866 -0.656 RESID 183 (T): CA 60.840 60.840 59.570 1.270 RESID 183 (T): CB 70.710 70.710 70.464 0.246 RESID 183 (T): H 8.849 8.849 8.426 0.423 RESID 184 (G): N 112.680 112.680 109.726 2.954 RESID 184 (G): CA 44.730 44.730 43.437 1.293 RESID 184 (G): H 8.864 8.864 8.713 0.151 RESID 185 (P): HA 4.757 4.757 4.172 0.585 RESID 185 (P): C 177.180 177.180 176.148 1.032 RESID 185 (P): CA 63.250 63.250 63.621 -0.371 RESID 185 (P): CB 32.850 32.850 31.842 1.008 RESID 186 (A): N 124.210 124.210 127.219 -3.009 RESID 186 (A): HA 4.544 4.544 4.510 0.034 RESID 186 (A): C 176.500 176.500 176.610 -0.110 RESID 186 (A): CA 51.380 51.380 51.816 -0.436 RESID 186 (A): CB 20.990 20.990 20.085 0.905 RESID 186 (A): H 8.118 8.118 8.610 -0.492 RESID 187 (G): N 107.610 107.610 107.595 0.015 RESID 187 (G): C 173.770 173.770 173.545 0.225 RESID 187 (G): CA 44.870 44.870 45.350 -0.480 RESID 187 (G): H 8.182 8.182 7.882 0.300 RESID 188 (D): N 118.800 118.800 120.262 -1.462 RESID 188 (D): HA 4.346 4.346 4.718 -0.372 RESID 188 (D): C 175.140 175.140 175.416 -0.276 RESID 188 (D): CA 55.300 55.300 54.469 0.831 RESID 188 (D): CB 39.470 39.470 43.692 -4.222 RESID 188 (D): H 8.620 8.620 8.886 -0.266 RESID 189 (D): N 113.460 113.460 118.751 -5.291 RESID 189 (D): HA 4.514 4.514 4.863 -0.349 RESID 189 (D): C 175.260 175.260 174.267 0.993 RESID 189 (D): CA 55.100 55.100 53.046 2.054 RESID 189 (D): CB 39.710 39.710 40.902 -1.192 RESID 189 (D): H 8.492 8.492 8.384 0.108 RESID 190 (N): N 115.840 115.840 116.470 -0.630 RESID 190 (N): HA 5.260 5.260 5.415 -0.155 RESID 190 (N): C 174.270 174.270 173.352 0.918 RESID 190 (N): CA 52.780 52.780 52.025 0.755 RESID 190 (N): CB 40.650 40.650 41.047 -0.397 RESID 190 (N): H 7.524 7.524 7.547 -0.023 RESID 191 (I): N 114.380 114.380 119.291 -4.911 RESID 191 (I): HA 4.904 4.904 4.657 0.247 RESID 191 (I): C 174.740 174.740 173.142 1.598 RESID 191 (I): CA 59.940 59.940 59.980 -0.040 RESID 191 (I): CB 41.750 41.750 42.215 -0.465 RESID 191 (I): H 9.056 9.056 9.284 -0.228 RESID 192 (T): N 115.430 115.430 122.531 -7.101 RESID 192 (T): HA 5.296 5.296 5.252 0.044 RESID 192 (T): C 174.220 174.220 173.249 0.971 RESID 192 (T): CA 60.460 60.460 60.115 0.345 RESID 192 (T): CB 70.330 70.330 70.130 0.200 RESID 192 (T): H 8.871 8.871 9.026 -0.155 RESID 193 (L): N 128.460 128.460 130.003 -1.543 RESID 193 (L): HA 5.154 5.154 4.684 0.470 RESID 193 (L): C 175.570 175.570 175.690 -0.120 RESID 193 (L): CA 53.970 53.970 54.227 -0.257 RESID 193 (L): CB 44.710 44.710 42.398 2.312 RESID 193 (L): H 9.609 9.609 9.299 0.310 RESID 194 (T): N 120.740 120.740 123.005 -2.265 RESID 194 (T): HA 5.274 5.274 4.922 0.352 RESID 194 (T): C 173.430 173.430 173.516 -0.086 RESID 194 (T): CA 61.530 61.530 62.314 -0.784 RESID 194 (T): CB 69.800 69.800 69.286 0.514 RESID 194 (T): H 8.175 8.175 9.239 -1.064 RESID 195 (A): N 129.700 129.700 130.585 -0.885 RESID 195 (A): HA 5.227 5.227 5.048 0.179 RESID 195 (A): C 175.320 175.320 176.443 -1.123 RESID 195 (A): CA 49.700 49.700 50.267 -0.567 RESID 195 (A): CB 20.670 20.670 20.497 0.173 RESID 195 (A): H 9.633 9.633 9.273 0.360 RESID 196 (H): N 122.930 122.930 125.148 -2.218 RESID 196 (H): HA 4.950 4.950 5.124 -0.174 RESID 196 (H): C 173.450 173.450 174.650 -1.200 RESID 196 (H): CA 55.660 55.660 55.133 0.527 RESID 196 (H): CB 29.660 29.660 30.233 -0.573 RESID 196 (H): H 8.891 8.891 9.347 -0.456 RESID 197 (L): N 124.650 124.650 125.324 -0.674 RESID 197 (L): HA 5.549 5.549 5.111 0.438 RESID 197 (L): C 176.560 176.560 174.960 1.600 RESID 197 (L): CA 53.270 53.270 53.570 -0.300 RESID 197 (L): CB 45.500 45.500 45.365 0.135 RESID 197 (L): H 9.258 9.258 9.513 -0.255 RESID 198 (L): N 121.810 121.810 123.681 -1.871 RESID 198 (L): HA 5.368 5.368 5.324 0.044 RESID 198 (L): C 175.490 175.490 175.397 0.093 RESID 198 (L): CA 54.160 54.160 53.993 0.167 RESID 198 (L): CB 46.130 46.130 44.453 1.677 RESID 198 (L): H 8.975 8.975 9.332 -0.356 RESID 199 (M): N 120.000 120.000 123.130 -3.130 RESID 199 (M): HA 5.050 5.050 4.891 0.159 RESID 199 (M): C 174.660 174.660 174.808 -0.148 RESID 199 (M): CA 54.740 54.740 54.248 0.492 RESID 199 (M): CB 37.690 37.690 37.184 0.506 RESID 199 (M): H 9.110 9.110 8.936 0.174 RESID 200 (V): N 123.600 123.600 122.887 0.713 RESID 200 (V): HA 4.246 4.246 3.995 0.251 RESID 200 (V): C 176.670 176.670 177.074 -0.404 RESID 200 (V): CA 62.860 62.860 63.343 -0.483 RESID 200 (V): CB 32.230 32.230 30.706 1.524 RESID 200 (V): H 8.613 8.613 8.918 -0.305 RESID 201 (G): N 113.460 113.460 115.597 -2.137 RESID 201 (G): C 173.330 173.330 172.920 0.410 RESID 201 (G): CA 44.910 44.910 45.867 -0.958 RESID 201 (G): H 8.492 8.492 8.619 -0.127 RESID 202 (H): N 116.800 116.800 120.639 -3.839 RESID 202 (H): HA 4.927 4.927 4.694 0.233 RESID 202 (H): C 174.410 174.410 173.212 1.198 RESID 202 (H): CA 55.190 55.190 55.245 -0.055 RESID 202 (H): CB 28.710 28.710 30.803 -2.093 RESID 202 (H): H 8.614 8.614 8.367 0.247 RESID 203 (T): N 113.640 113.640 123.934 -10.294 RESID 203 (T): HA 4.736 4.736 4.598 0.138 RESID 203 (T): CA 58.490 58.490 59.425 -0.935 RESID 203 (T): H 7.996 7.996 8.473 -0.477 RESID 204 (P): HA 3.913 3.913 3.700 0.213 RESID 204 (P): C 177.020 177.020 177.920 -0.900 RESID 204 (P): CA 63.920 63.920 65.461 -1.541 RESID 204 (P): CB 32.910 32.910 31.634 1.276 RESID 205 (A): N 123.720 123.720 119.035 4.685 RESID 205 (A): HA 4.054 4.054 4.017 0.037 RESID 205 (A): C 180.110 180.110 179.441 0.669 RESID 205 (A): CA 55.770 55.770 55.098 0.672 RESID 205 (A): CB 18.500 18.500 18.239 0.261 RESID 205 (A): H 8.051 8.051 8.460 -0.409 RESID 206 (K): N 115.160 115.160 117.861 -2.701 RESID 206 (K): HA 3.891 3.891 4.071 -0.180 RESID 206 (K): C 179.170 179.170 178.679 0.491 RESID 206 (K): CA 59.540 59.540 58.404 1.136 RESID 206 (K): CB 32.900 32.900 32.186 0.714 RESID 206 (K): H 8.194 8.194 7.498 0.696 RESID 207 (L): N 119.280 119.280 122.482 -3.202 RESID 207 (L): HA 3.700 3.700 3.959 -0.259 RESID 207 (L): C 177.750 177.750 178.159 -0.409 RESID 207 (L): CA 56.350 56.350 57.499 -1.149 RESID 207 (L): CB 40.110 40.110 41.711 -1.601 RESID 207 (L): H 6.923 6.923 7.430 -0.507 RESID 208 (E): N 118.550 118.550 119.731 -1.181 RESID 208 (E): HA 3.796 3.796 3.853 -0.057 RESID 208 (E): C 179.530 179.530 178.937 0.593 RESID 208 (E): CA 59.280 59.280 59.788 -0.508 RESID 208 (E): CB 28.820 28.820 29.499 -0.679 RESID 208 (E): H 7.758 7.758 8.492 -0.734 RESID 209 (R): N 118.630 118.630 119.170 -0.540 RESID 209 (R): HA 4.094 4.094 4.052 0.042 RESID 209 (R): C 177.940 177.940 178.514 -0.574 RESID 209 (R): CA 59.010 59.010 58.978 0.032 RESID 209 (R): CB 29.760 29.760 29.665 0.096 RESID 209 (R): H 7.771 7.771 8.066 -0.295 RESID 210 (L): N 120.460 120.460 115.890 4.570 RESID 210 (L): HA 4.138 4.138 4.284 -0.146 RESID 210 (L): C 178.400 178.400 178.388 0.012 RESID 210 (L): CA 58.150 58.150 57.834 0.316 RESID 210 (L): CB 41.440 41.440 41.242 0.198 RESID 210 (L): H 7.228 7.228 7.247 -0.019 RESID 211 (V): N 117.460 117.460 120.651 -3.191 RESID 211 (V): HA 3.494 3.494 3.533 -0.039 RESID 211 (V): C 177.680 177.680 177.923 -0.243 RESID 211 (V): CA 66.920 66.920 66.859 0.061 RESID 211 (V): CB 31.120 31.120 31.053 0.067 RESID 211 (V): H 8.321 8.321 8.052 0.269 RESID 212 (A): N 123.460 123.460 123.150 0.310 RESID 212 (A): HA 4.081 4.081 4.177 -0.096 RESID 212 (A): C 180.700 180.700 180.365 0.335 RESID 212 (A): CA 55.200 55.200 55.044 0.156 RESID 212 (A): CB 17.910 17.910 18.322 -0.412 RESID 212 (A): H 8.009 8.009 8.347 -0.338 RESID 213 (E): N 117.380 117.380 119.536 -2.156 RESID 213 (E): HA 3.971 3.971 4.048 -0.077 RESID 213 (E): C 180.650 180.650 178.983 1.667 RESID 213 (E): CA 59.150 59.150 59.328 -0.178 RESID 213 (E): CB 29.600 29.600 29.423 0.177 RESID 213 (E): H 8.017 8.017 7.915 0.102 RESID 214 (L): N 119.310 119.310 119.169 0.141 RESID 214 (L): HA 3.932 3.932 3.983 -0.051 RESID 214 (L): C 178.180 178.180 179.485 -1.305 RESID 214 (L): CA 57.630 57.630 57.749 -0.119 RESID 214 (L): CB 42.670 42.670 41.744 0.926 RESID 214 (L): H 8.358 8.358 8.266 0.092 RESID 215 (S): N 111.790 111.790 115.604 -3.814 RESID 215 (S): HA 3.971 3.971 4.222 -0.251 RESID 215 (S): C 174.270 174.270 175.893 -1.623 RESID 215 (S): CA 61.210 61.210 60.967 0.243 RESID 215 (S): CB 63.170 63.170 62.990 0.180 RESID 215 (S): H 7.987 7.987 8.387 -0.400 RESID 216 (L): N 118.370 118.370 119.955 -1.585 RESID 216 (L): HA 4.324 4.324 4.385 -0.061 RESID 216 (L): C 177.760 177.760 177.278 0.482 RESID 216 (L): CA 54.470 54.470 54.375 0.095 RESID 216 (L): CB 42.580 42.580 41.419 1.161 RESID 216 (L): H 6.947 6.947 7.814 -0.867 RESID 217 (Q): N 120.780 120.780 119.564 1.216 RESID 217 (Q): HA 4.272 4.272 4.464 -0.192 RESID 217 (Q): CA 53.500 53.500 53.824 -0.324 RESID 217 (Q): H 7.409 7.409 7.427 -0.018 RESID 218 (P): HA 4.293 4.293 4.209 0.084 RESID 218 (P): C 177.710 177.710 176.726 0.984 RESID 218 (P): CA 63.530 63.530 63.764 -0.234 RESID 218 (P): CB 31.460 31.460 31.505 -0.045 RESID 219 (G): N 110.660 110.660 110.645 0.015 RESID 219 (G): C 172.680 172.680 173.428 -0.748 RESID 219 (G): CA 45.080 45.080 45.053 0.027 RESID 219 (G): H 8.732 8.732 7.922 0.810 RESID 220 (V): N 119.020 119.020 122.699 -3.679 RESID 220 (V): HA 3.879 3.879 4.108 -0.229 RESID 220 (V): C 175.700 175.700 175.662 0.038 RESID 220 (V): CA 63.000 63.000 64.111 -1.111 RESID 220 (V): CB 31.620 31.620 31.419 0.201 RESID 220 (V): H 7.317 7.317 7.502 -0.185 RESID 221 (Y): N 127.780 127.780 127.626 0.154 RESID 221 (Y): HA 4.682 4.682 4.399 0.283 RESID 221 (Y): C 175.600 175.600 175.861 -0.261 RESID 221 (Y): CA 58.600 58.600 60.352 -1.752 RESID 221 (Y): CB 39.840 39.840 39.372 0.468 RESID 221 (Y): H 8.954 8.954 9.027 -0.073 RESID 222 (A): N 119.070 119.070 118.355 0.715 RESID 222 (A): HA 4.612 4.612 4.513 0.099 RESID 222 (A): C 175.320 175.320 174.445 0.875 RESID 222 (A): CA 52.220 52.220 51.931 0.289 RESID 222 (A): CB 22.480 22.480 22.062 0.418 RESID 222 (A): H 7.739 7.739 7.782 -0.043 RESID 223 (V): N 118.890 118.890 120.373 -1.483 RESID 223 (V): HA 5.115 5.115 5.101 0.014 RESID 223 (V): C 173.530 173.530 174.081 -0.551 RESID 223 (V): CA 60.650 60.650 60.045 0.605 RESID 223 (V): CB 33.960 33.960 34.655 -0.695 RESID 223 (V): H 8.256 8.256 8.154 0.102 RESID 224 (H): N 122.500 122.500 126.954 -4.454 RESID 224 (H): HA 5.017 5.017 5.020 -0.003 RESID 224 (H): C 172.680 172.680 173.576 -0.896 RESID 224 (H): CA 54.340 54.340 54.958 -0.618 RESID 224 (H): CB 33.650 33.650 33.337 0.313 RESID 224 (H): H 8.845 8.845 8.723 0.122 RESID 225 (W): N 119.250 119.250 122.684 -3.434 RESID 225 (W): HA 5.906 5.906 5.859 0.047 RESID 225 (W): C 173.420 173.420 174.478 -1.058 RESID 225 (W): CA 54.410 54.410 55.075 -0.665 RESID 225 (W): CB 32.790 32.790 32.544 0.246 RESID 225 (W): H 8.324 8.324 8.425 -0.101 RESID 226 (Y): N 116.780 116.780 122.639 -5.859 RESID 226 (Y): HA 4.605 4.605 4.676 -0.071 RESID 226 (Y): C 174.770 174.770 173.750 1.020 RESID 226 (Y): CA 56.580 56.580 58.008 -1.428 RESID 226 (Y): CB 41.800 41.800 42.649 -0.849 RESID 226 (Y): H 9.155 9.155 9.268 -0.113 RESID 227 (A): N 125.910 125.910 130.514 -4.604 RESID 227 (A): HA 4.626 4.626 4.338 0.288 RESID 227 (A): C 177.920 177.920 176.356 1.564 RESID 227 (A): CA 52.140 52.140 52.190 -0.050 RESID 227 (A): CB 20.020 20.020 19.200 0.820 RESID 227 (A): H 9.100 9.100 8.190 0.910 RESID 228 (G): N 109.640 109.640 113.447 -3.807 RESID 228 (G): C 173.140 173.140 173.786 -0.646 RESID 228 (G): CA 44.940 44.940 44.592 0.348 RESID 228 (G): H 7.998 7.998 8.159 -0.161 RESID 229 (E): N 118.720 118.720 122.656 -3.936 RESID 229 (E): HA 4.296 4.296 3.940 0.356 RESID 229 (E): C 176.240 176.240 176.047 0.193 RESID 229 (E): CA 56.200 56.200 57.603 -1.403 RESID 229 (E): CB 30.410 30.410 30.059 0.351 RESID 229 (E): H 8.416 8.416 8.686 -0.270 RESID 230 (H): N 118.440 118.440 118.158 0.282 RESID 230 (H): HA 4.626 4.626 4.489 0.137 RESID 230 (H): C 173.960 173.960 174.106 -0.146 RESID 230 (H): CA 54.960 54.960 56.093 -1.133 RESID 230 (H): CB 29.210 29.210 29.209 0.001 RESID 230 (H): H 8.360 8.360 7.909 0.451 RESID 231 (A): N 125.560 125.560 131.873 -6.313 RESID 231 (A): HA 4.171 4.171 4.420 -0.249 RESID 231 (A): C 177.280 177.280 175.941 1.339 RESID 231 (A): CA 52.510 52.510 51.166 1.344 RESID 231 (A): CB 19.130 19.130 18.491 0.639 RESID 231 (A): H 8.356 8.356 8.132 0.224 RESID 232 (Q): N 119.610 119.610 123.142 -3.532 RESID 232 (Q): HA 4.226 4.226 4.280 -0.054 RESID 232 (Q): C 175.300 175.300 173.956 1.344 RESID 232 (Q): CA 55.630 55.630 55.744 -0.114 RESID 232 (Q): CB 29.410 29.410 30.136 -0.726 RESID 232 (Q): H 8.177 8.177 8.013 0.164 RESID 233 (A): N 125.510 125.510 125.888 -0.378 RESID 233 (A): HA 4.237 4.237 4.620 -0.383 RESID 233 (A): C 176.520 176.520 176.552 -0.032 RESID 233 (A): CA 52.480 52.480 52.081 0.399 RESID 233 (A): CB 19.210 19.210 20.085 -0.875 RESID 233 (A): H 8.256 8.256 8.211 0.045 N HA C CA CB H RESID 143 (D): -4.460 -0.053 0.657 0.045 -10.885 -0.542 RESID 144 (E): -0.625 -0.159 0.532 0.627 10.778 0.318 RESID 145 (G): 1.329 ----- 0.775 -0.156 ----- 0.459 RESID 146 (L): 1.213 -0.473 0.569 0.972 -1.570 0.310 RESID 147 (Q): 0.905 0.338 ----- -0.738 ----- 0.324 RESID 148 (P): ----- 0.509 1.440 -0.497 1.642 ----- RESID 149 (Y): -5.173 0.224 -0.817 0.481 3.939 -0.580 RESID 150 (Q): -3.667 0.187 0.307 0.121 2.089 -0.165 RESID 151 (V): -5.938 0.118 -1.164 -0.784 2.186 -0.553 RESID 152 (R): -0.635 0.126 -0.110 0.884 2.326 -0.268 RESID 153 (V): 0.958 0.155 0.689 0.442 0.997 0.849 RESID 154 (I): -2.863 0.474 0.654 -0.616 0.224 -0.218 RESID 155 (C): -1.676 0.022 -1.500 -0.829 2.052 -0.023 RESID 156 (R): -1.983 -0.161 ----- -0.793 ----- 0.025 RESID 157 (P): ----- -0.021 2.346 1.336 -0.252 ----- RESID 158 (K): -0.542 0.085 -0.513 -0.389 0.046 0.092 RESID 159 (A): -1.000 1.090 -0.716 -1.141 0.154 -0.039 RESID 160 (E): -0.939 -0.338 -0.945 1.965 1.118 -0.439 RESID 161 (T): -5.634 0.020 -0.214 -0.341 -0.726 0.644 RESID 162 (Y): 1.600 -0.132 1.471 0.765 0.624 -0.106 RESID 163 (V): -0.065 -0.386 -0.244 1.038 -0.045 0.005 RESID 164 (R): -2.065 -0.310 -0.803 1.105 -0.020 0.155 RESID 165 (A): -2.015 -0.067 0.844 0.107 -0.306 -0.033 RESID 166 (H): -2.207 -0.140 -0.431 -0.303 -1.076 0.213 RESID 167 (I): -1.075 -0.176 0.432 0.934 -0.245 -0.368 RESID 168 (V): 3.882 -0.460 0.869 1.783 0.378 0.517 RESID 169 (Q): -1.552 0.022 0.835 0.082 -0.085 0.446 RESID 170 (R): -4.106 0.273 -0.652 -2.370 0.143 -0.443 RESID 171 (T): -4.339 0.344 -1.492 -3.753 0.207 -0.719 RESID 172 (S): -2.330 0.324 -1.567 -1.672 0.531 -0.138 RESID 173 (S): -1.686 0.228 -1.224 -1.830 0.544 -0.257 RESID 174 (N): -0.107 -0.075 0.365 1.194 0.321 0.215 RESID 175 (D): 2.315 0.233 0.140 -0.861 0.106 0.729 RESID 176 (I): 0.531 0.019 -0.970 -0.117 1.444 -0.302 RESID 177 (T): -1.032 -0.145 -0.217 0.311 0.469 -0.289 RESID 178 (L): 1.181 0.028 -1.287 -1.300 0.780 0.282 RESID 179 (R): 2.854 0.050 0.032 0.389 -1.663 -0.129 RESID 180 (G): -0.895 ----- -0.241 0.624 ----- -0.385 RESID 181 (I): -0.111 0.231 -0.070 0.155 0.411 0.126 RESID 182 (R): -1.558 0.144 0.372 -0.606 1.307 -0.220 RESID 183 (T): 3.610 -0.103 -0.656 1.270 0.246 0.423 RESID 184 (G): 2.954 ----- ----- 1.293 ----- 0.151 RESID 185 (P): ----- 0.585 1.032 -0.371 1.008 ----- RESID 186 (A): -3.009 0.034 -0.110 -0.436 0.905 -0.492 RESID 187 (G): 0.015 ----- 0.225 -0.480 ----- 0.300 RESID 188 (D): -1.462 -0.372 -0.276 0.831 -4.222 -0.266 RESID 189 (D): -5.291 -0.349 0.993 2.054 -1.192 0.108 RESID 190 (N): -0.630 -0.155 0.918 0.755 -0.397 -0.023 RESID 191 (I): -4.911 0.247 1.598 -0.040 -0.465 -0.228 RESID 192 (T): -7.101 0.044 0.971 0.345 0.200 -0.155 RESID 193 (L): -1.543 0.470 -0.120 -0.257 2.312 0.310 RESID 194 (T): -2.265 0.352 -0.086 -0.784 0.514 -1.064 RESID 195 (A): -0.885 0.179 -1.123 -0.567 0.173 0.360 RESID 196 (H): -2.218 -0.174 -1.200 0.527 -0.573 -0.456 RESID 197 (L): -0.674 0.438 1.600 -0.300 0.135 -0.255 RESID 198 (L): -1.871 0.044 0.093 0.167 1.677 -0.356 RESID 199 (M): -3.130 0.159 -0.148 0.492 0.506 0.174 RESID 200 (V): 0.713 0.251 -0.404 -0.483 1.524 -0.305 RESID 201 (G): -2.137 ----- 0.410 -0.958 ----- -0.127 RESID 202 (H): -3.839 0.233 1.198 -0.055 -2.093 0.247 RESID 203 (T): -10.294 0.138 ----- -0.935 ----- -0.477 RESID 204 (P): ----- 0.213 -0.900 -1.541 1.276 ----- RESID 205 (A): 4.685 0.037 0.669 0.672 0.261 -0.409 RESID 206 (K): -2.701 -0.180 0.491 1.136 0.714 0.696 RESID 207 (L): -3.202 -0.259 -0.409 -1.149 -1.601 -0.507 RESID 208 (E): -1.181 -0.057 0.593 -0.508 -0.679 -0.734 RESID 209 (R): -0.540 0.042 -0.574 0.032 0.096 -0.295 RESID 210 (L): 4.570 -0.146 0.012 0.316 0.198 -0.019 RESID 211 (V): -3.191 -0.039 -0.243 0.061 0.067 0.269 RESID 212 (A): 0.310 -0.096 0.335 0.156 -0.412 -0.338 RESID 213 (E): -2.156 -0.077 1.667 -0.178 0.177 0.102 RESID 214 (L): 0.141 -0.051 -1.305 -0.119 0.926 0.092 RESID 215 (S): -3.814 -0.251 -1.623 0.243 0.180 -0.400 RESID 216 (L): -1.585 -0.061 0.482 0.095 1.161 -0.867 RESID 217 (Q): 1.216 -0.192 ----- -0.324 ----- -0.018 RESID 218 (P): ----- 0.084 0.984 -0.234 -0.045 ----- RESID 219 (G): 0.015 ----- -0.748 0.027 ----- 0.810 RESID 220 (V): -3.679 -0.229 0.038 -1.111 0.201 -0.185 RESID 221 (Y): 0.154 0.283 -0.261 -1.752 0.468 -0.073 RESID 222 (A): 0.715 0.099 0.875 0.289 0.418 -0.043 RESID 223 (V): -1.483 0.014 -0.551 0.605 -0.695 0.102 RESID 224 (H): -4.454 -0.003 -0.896 -0.618 0.313 0.122 RESID 225 (W): -3.434 0.047 -1.058 -0.665 0.246 -0.101 RESID 226 (Y): -5.859 -0.071 1.020 -1.428 -0.849 -0.113 RESID 227 (A): -4.604 0.288 1.564 -0.050 0.820 0.910 RESID 228 (G): -3.807 ----- -0.646 0.348 ----- -0.161 RESID 229 (E): -3.936 0.356 0.193 -1.403 0.351 -0.270 RESID 230 (H): 0.282 0.137 -0.146 -1.133 0.001 0.451 RESID 231 (A): -6.313 -0.249 1.339 1.344 0.639 0.224 RESID 232 (Q): -3.532 -0.054 1.344 -0.114 -0.726 0.164 RESID 233 (A): -0.378 -0.383 -0.032 0.399 -0.875 0.045 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 87 Average Difference: 1.595 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 99 Average Difference: -0.046 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 87 Average Difference: -0.073 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 92 Average Difference: 0.078 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 2.054 ppm Count: 81 Average Difference: -0.229 +/- 2.053 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 87 Average Difference: 0.034 +/- 0.387 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 124.868 -1.678 RESID 142 (E): HA 4.259 4.259 4.650 -0.391 RESID 142 (E): C 176.320 176.320 175.122 1.198 RESID 142 (E): CA 56.900 56.900 56.265 0.635 RESID 142 (E): CB 29.660 29.660 30.746 -1.086 RESID 142 (E): H 8.483 8.483 8.461 0.022 RESID 143 (D): N 120.720 120.720 122.278 -1.558 RESID 143 (D): HA 4.626 4.626 4.715 -0.089 RESID 143 (D): C 176.240 176.240 176.089 0.151 RESID 143 (D): CA 54.510 54.510 54.332 0.178 RESID 143 (D): CB 29.680 29.680 41.838 -12.158 RESID 143 (D): H 8.239 8.239 8.605 -0.366 RESID 144 (E): N 120.380 120.380 120.063 0.317 RESID 144 (E): HA 4.316 4.316 4.456 -0.140 RESID 144 (E): C 176.720 176.720 175.887 0.833 RESID 144 (E): CA 56.610 56.610 56.371 0.239 RESID 144 (E): CB 40.990 40.990 28.408 12.582 RESID 144 (E): H 8.246 8.246 8.313 -0.067 RESID 145 (G): N 108.670 108.670 107.907 0.763 RESID 145 (G): C 173.960 173.960 173.842 0.118 RESID 145 (G): CA 45.170 45.170 45.667 -0.497 RESID 145 (G): H 8.398 8.398 7.940 0.458 RESID 146 (L): N 121.370 121.370 120.595 0.775 RESID 146 (L): HA 4.363 4.363 4.766 -0.403 RESID 146 (L): C 176.740 176.740 175.316 1.424 RESID 146 (L): CA 55.130 55.130 53.604 1.526 RESID 146 (L): CB 43.170 43.170 44.217 -1.047 RESID 146 (L): H 8.114 8.114 7.401 0.713 RESID 147 (Q): N 122.480 122.480 119.572 2.908 RESID 147 (Q): HA 4.888 4.888 4.725 0.163 RESID 147 (Q): CA 52.270 52.270 52.788 -0.518 RESID 147 (Q): H 8.937 8.937 8.829 0.108 RESID 148 (P): HA 5.426 5.426 4.998 0.428 RESID 148 (P): C 177.000 177.000 176.509 0.491 RESID 148 (P): CA 61.940 61.940 62.812 -0.872 RESID 148 (P): CB 33.000 33.000 32.069 0.931 RESID 149 (Y): N 119.560 119.560 122.482 -2.922 RESID 149 (Y): HA 5.207 5.207 4.967 0.240 RESID 149 (Y): C 174.460 174.460 174.303 0.157 RESID 149 (Y): CA 57.590 57.590 57.068 0.522 RESID 149 (Y): CB 44.730 44.730 43.858 0.872 RESID 149 (Y): H 8.879 8.879 9.224 -0.345 RESID 150 (Q): N 117.880 117.880 117.693 0.187 RESID 150 (Q): HA 5.581 5.581 5.537 0.044 RESID 150 (Q): C 175.600 175.600 174.566 1.034 RESID 150 (Q): CA 54.000 54.000 54.773 -0.773 RESID 150 (Q): CB 32.830 32.830 32.592 0.238 RESID 150 (Q): H 9.360 9.360 9.646 -0.286 RESID 151 (V): N 120.870 120.870 125.369 -4.499 RESID 151 (V): HA 4.899 4.899 4.618 0.281 RESID 151 (V): C 173.760 173.760 174.502 -0.742 RESID 151 (V): CA 61.250 61.250 62.071 -0.821 RESID 151 (V): CB 34.910 34.910 33.298 1.612 RESID 151 (V): H 8.704 8.704 9.255 -0.551 RESID 152 (R): N 127.570 127.570 129.429 -1.859 RESID 152 (R): HA 5.507 5.507 5.421 0.086 RESID 152 (R): C 174.680 174.680 174.158 0.522 RESID 152 (R): CA 54.850 54.850 54.901 -0.051 RESID 152 (R): CB 33.540 33.540 32.508 1.032 RESID 152 (R): H 9.281 9.281 9.340 -0.059 RESID 153 (V): N 127.260 127.260 127.192 0.068 RESID 153 (V): HA 4.904 4.904 4.936 -0.032 RESID 153 (V): C 174.410 174.410 173.100 1.310 RESID 153 (V): CA 60.500 60.500 59.579 0.921 RESID 153 (V): CB 35.100 35.100 35.769 -0.669 RESID 153 (V): H 9.732 9.732 9.198 0.534 RESID 154 (I): N 127.210 127.210 130.199 -2.989 RESID 154 (I): HA 5.377 5.377 5.012 0.365 RESID 154 (I): C 176.390 176.390 175.502 0.888 RESID 154 (I): CA 60.140 60.140 60.050 0.090 RESID 154 (I): CB 38.290 38.290 38.858 -0.568 RESID 154 (I): H 8.982 8.982 9.228 -0.246 RESID 155 (C): N 122.760 122.760 124.067 -1.307 RESID 155 (C): HA 5.579 5.579 5.579 -0.000 RESID 155 (C): C 171.850 171.850 173.671 -1.821 RESID 155 (C): CA 54.630 54.630 55.914 -1.284 RESID 155 (C): CB 33.500 33.500 31.335 2.165 RESID 155 (C): H 9.438 9.438 9.528 -0.090 RESID 156 (R): N 119.770 119.770 120.748 -0.978 RESID 156 (R): HA 5.079 5.079 4.770 0.309 RESID 156 (R): CA 54.050 54.050 54.654 -0.604 RESID 156 (R): H 8.521 8.521 8.449 0.072 RESID 157 (P): HA 4.238 4.238 4.235 0.003 RESID 157 (P): C 180.150 180.150 177.936 2.214 RESID 157 (P): CA 66.520 66.520 65.789 0.731 RESID 157 (P): CB 31.590 31.590 31.828 -0.237 RESID 158 (K): N 115.210 115.210 114.576 0.634 RESID 158 (K): HA 4.251 4.251 4.178 0.073 RESID 158 (K): C 176.920 176.920 177.382 -0.462 RESID 158 (K): CA 58.360 58.360 58.348 0.012 RESID 158 (K): CB 31.810 31.810 31.850 -0.040 RESID 158 (K): H 8.496 8.496 8.459 0.037 RESID 159 (A): N 120.170 120.170 122.708 -2.538 RESID 159 (A): HA 4.529 4.529 3.396 1.133 RESID 159 (A): C 177.550 177.550 178.511 -0.961 RESID 159 (A): CA 52.330 52.330 54.177 -1.847 RESID 159 (A): CB 19.280 19.280 18.511 0.770 RESID 159 (A): H 7.910 7.910 7.500 0.410 RESID 160 (E): N 119.120 119.120 119.763 -0.643 RESID 160 (E): HA 3.550 3.550 3.893 -0.343 RESID 160 (E): C 177.560 177.560 178.501 -0.941 RESID 160 (E): CA 61.120 61.120 59.670 1.450 RESID 160 (E): CB 29.190 29.190 28.958 0.232 RESID 160 (E): H 7.554 7.554 8.300 -0.746 RESID 161 (T): N 111.740 111.740 115.199 -3.459 RESID 161 (T): HA 3.984 3.984 4.018 -0.034 RESID 161 (T): C 176.510 176.510 176.864 -0.354 RESID 161 (T): CA 66.200 66.200 66.937 -0.737 RESID 161 (T): CB 68.160 68.160 68.620 -0.459 RESID 161 (T): H 8.284 8.284 7.726 0.558 RESID 162 (Y): N 121.260 121.260 119.451 1.809 RESID 162 (Y): HA 4.423 4.423 4.682 -0.259 RESID 162 (Y): C 178.820 178.820 177.313 1.507 RESID 162 (Y): CA 60.130 60.130 59.233 0.898 RESID 162 (Y): CB 37.730 37.730 37.338 0.392 RESID 162 (Y): H 7.338 7.338 7.508 -0.170 RESID 163 (V): N 122.680 122.680 123.165 -0.485 RESID 163 (V): HA 3.542 3.542 3.656 -0.114 RESID 163 (V): C 177.950 177.950 177.756 0.194 RESID 163 (V): CA 67.230 67.230 67.537 -0.307 RESID 163 (V): CB 31.400 31.400 31.293 0.107 RESID 163 (V): H 8.410 8.410 8.302 0.108 RESID 164 (R): N 118.200 118.200 119.946 -1.746 RESID 164 (R): HA 3.673 3.673 4.022 -0.349 RESID 164 (R): C 177.490 177.490 178.163 -0.673 RESID 164 (R): CA 60.990 60.990 59.726 1.264 RESID 164 (R): CB 30.090 30.090 30.175 -0.085 RESID 164 (R): H 8.606 8.606 8.527 0.079 RESID 165 (A): N 118.270 118.270 120.547 -2.277 RESID 165 (A): HA 4.054 4.054 4.123 -0.069 RESID 165 (A): C 180.370 180.370 179.129 1.241 RESID 165 (A): CA 55.150 55.150 54.877 0.273 RESID 165 (A): CB 17.830 17.830 18.410 -0.580 RESID 165 (A): H 7.788 7.788 7.735 0.053 RESID 166 (H): N 116.930 116.930 119.518 -2.588 RESID 166 (H): HA 4.215 4.215 4.335 -0.120 RESID 166 (H): C 177.160 177.160 177.562 -0.402 RESID 166 (H): CA 59.540 59.540 60.002 -0.462 RESID 166 (H): CB 28.940 28.940 30.017 -1.077 RESID 166 (H): H 8.191 8.191 8.128 0.063 RESID 167 (I): N 118.600 118.600 119.648 -1.048 RESID 167 (I): HA 3.495 3.495 3.612 -0.117 RESID 167 (I): C 178.680 178.680 178.027 0.653 RESID 167 (I): CA 66.610 66.610 65.806 0.804 RESID 167 (I): CB 37.740 37.740 37.770 -0.030 RESID 167 (I): H 8.237 8.237 8.557 -0.320 RESID 168 (V): N 121.960 121.960 120.895 1.065 RESID 168 (V): HA 3.414 3.414 3.763 -0.349 RESID 168 (V): C 178.450 178.450 178.692 -0.242 RESID 168 (V): CA 67.200 67.200 66.706 0.494 RESID 168 (V): CB 31.550 31.550 31.500 0.050 RESID 168 (V): H 8.589 8.589 7.882 0.707 RESID 169 (Q): N 118.920 118.920 119.273 -0.353 RESID 169 (Q): HA 4.039 4.039 4.254 -0.215 RESID 169 (Q): C 179.240 179.240 178.801 0.439 RESID 169 (Q): CA 59.230 59.230 58.422 0.808 RESID 169 (Q): CB 28.300 28.300 28.481 -0.181 RESID 169 (Q): H 8.228 8.228 7.887 0.341 RESID 170 (R): N 116.050 116.050 118.983 -2.933 RESID 170 (R): HA 4.258 4.258 4.084 0.174 RESID 170 (R): C 178.030 178.030 178.537 -0.507 RESID 170 (R): CA 56.160 56.160 58.038 -1.878 RESID 170 (R): CB 29.870 29.870 29.820 0.050 RESID 170 (R): H 8.017 8.017 8.320 -0.303 RESID 171 (T): N 108.860 108.860 112.880 -4.020 RESID 171 (T): HA 4.416 4.416 4.000 0.416 RESID 171 (T): C 175.260 175.260 176.453 -1.193 RESID 171 (T): CA 62.930 62.930 66.348 -3.418 RESID 171 (T): CB 68.070 68.070 68.643 -0.573 RESID 171 (T): H 7.852 7.852 8.507 -0.655 RESID 172 (S): N 116.840 116.840 117.998 -1.158 RESID 172 (S): HA 4.579 4.579 4.241 0.338 RESID 172 (S): C 175.710 175.710 176.576 -0.866 RESID 172 (S): CA 60.200 60.200 61.608 -1.408 RESID 172 (S): CB 63.300 63.300 62.825 0.474 RESID 172 (S): H 7.637 7.637 8.082 -0.445 RESID 173 (S): N 115.830 115.830 117.969 -2.139 RESID 173 (S): HA 4.537 4.537 4.374 0.163 RESID 173 (S): C 174.410 174.410 175.422 -1.012 RESID 173 (S): CA 58.670 58.670 60.609 -1.939 RESID 173 (S): CB 63.780 63.780 63.180 0.600 RESID 173 (S): H 7.936 7.936 7.720 0.216 RESID 174 (N): N 117.310 117.310 117.299 0.011 RESID 174 (N): HA 4.743 4.743 4.850 -0.107 RESID 174 (N): C 174.430 174.430 173.918 0.512 RESID 174 (N): CA 54.000 54.000 52.955 1.045 RESID 174 (N): CB 39.000 39.000 38.826 0.174 RESID 174 (N): H 8.113 8.113 7.528 0.585 RESID 175 (D): N 116.820 116.820 114.312 2.508 RESID 175 (D): HA 4.444 4.444 4.171 0.273 RESID 175 (D): C 174.880 174.880 174.032 0.848 RESID 175 (D): CA 55.120 55.120 55.730 -0.610 RESID 175 (D): CB 39.600 39.600 39.096 0.503 RESID 175 (D): H 8.358 8.358 7.603 0.755 RESID 176 (I): N 118.960 118.960 118.350 0.610 RESID 176 (I): HA 4.463 4.463 4.532 -0.069 RESID 176 (I): C 174.700 174.700 175.162 -0.462 RESID 176 (I): CA 60.850 60.850 60.702 0.148 RESID 176 (I): CB 40.740 40.740 39.863 0.877 RESID 176 (I): H 7.715 7.715 8.175 -0.460 RESID 177 (T): N 122.480 122.480 122.563 -0.083 RESID 177 (T): HA 4.482 4.482 4.577 -0.095 RESID 177 (T): C 173.040 173.040 173.473 -0.433 RESID 177 (T): CA 62.390 62.390 61.503 0.887 RESID 177 (T): CB 70.320 70.320 70.299 0.021 RESID 177 (T): H 8.773 8.773 8.895 -0.122 RESID 178 (L): N 129.770 129.770 126.071 3.699 RESID 178 (L): HA 4.688 4.688 4.548 0.140 RESID 178 (L): C 175.970 175.970 177.378 -1.408 RESID 178 (L): CA 54.160 54.160 54.830 -0.670 RESID 178 (L): CB 43.050 43.050 42.111 0.939 RESID 178 (L): H 9.067 9.067 8.750 0.317 RESID 179 (R): N 127.920 127.920 122.535 5.385 RESID 179 (R): HA 4.520 4.520 4.477 0.043 RESID 179 (R): C 176.520 176.520 176.577 -0.057 RESID 179 (R): CA 55.810 55.810 56.230 -0.420 RESID 179 (R): CB 30.310 30.310 32.157 -1.847 RESID 179 (R): H 9.187 9.187 9.232 -0.045 RESID 180 (G): N 105.030 105.030 106.692 -1.662 RESID 180 (G): C 171.370 171.370 171.306 0.064 RESID 180 (G): CA 45.570 45.570 45.110 0.460 RESID 180 (G): H 7.287 7.287 7.770 -0.483 RESID 181 (I): N 120.340 120.340 120.397 -0.057 RESID 181 (I): HA 5.115 5.115 4.934 0.181 RESID 181 (I): C 175.000 175.000 175.121 -0.121 RESID 181 (I): CA 60.620 60.620 60.555 0.065 RESID 181 (I): CB 40.910 40.910 41.061 -0.151 RESID 181 (I): H 8.495 8.495 8.420 0.075 RESID 182 (R): N 127.700 127.700 128.601 -0.901 RESID 182 (R): HA 4.949 4.949 4.765 0.184 RESID 182 (R): C 175.590 175.590 175.042 0.548 RESID 182 (R): CA 54.060 54.060 54.729 -0.669 RESID 182 (R): CB 33.500 33.500 31.979 1.521 RESID 182 (R): H 8.951 8.951 9.119 -0.168 RESID 183 (T): N 118.880 118.880 119.927 -1.047 RESID 183 (T): HA 5.434 5.434 5.162 0.272 RESID 183 (T): C 174.210 174.210 174.128 0.082 RESID 183 (T): CA 60.840 60.840 60.706 0.134 RESID 183 (T): CB 70.710 70.710 69.790 0.920 RESID 183 (T): H 8.849 8.849 8.591 0.258 RESID 184 (G): N 112.680 112.680 115.853 -3.173 RESID 184 (G): CA 44.730 44.730 43.700 1.030 RESID 184 (G): H 8.864 8.864 8.912 -0.048 RESID 185 (P): HA 4.757 4.757 4.190 0.567 RESID 185 (P): C 177.180 177.180 176.357 0.823 RESID 185 (P): CA 63.250 63.250 63.617 -0.367 RESID 185 (P): CB 32.850 32.850 31.958 0.892 RESID 186 (A): N 124.210 124.210 124.902 -0.692 RESID 186 (A): HA 4.544 4.544 4.284 0.260 RESID 186 (A): C 176.500 176.500 177.289 -0.789 RESID 186 (A): CA 51.380 51.380 52.139 -0.759 RESID 186 (A): CB 20.990 20.990 20.087 0.903 RESID 186 (A): H 8.118 8.118 8.538 -0.420 RESID 187 (G): N 107.610 107.610 106.929 0.681 RESID 187 (G): C 173.770 173.770 174.159 -0.389 RESID 187 (G): CA 44.870 44.870 45.572 -0.702 RESID 187 (G): H 8.182 8.182 7.631 0.551 RESID 188 (D): N 118.800 118.800 121.034 -2.234 RESID 188 (D): HA 4.346 4.346 4.722 -0.376 RESID 188 (D): C 175.140 175.140 175.479 -0.339 RESID 188 (D): CA 55.300 55.300 54.851 0.449 RESID 188 (D): CB 39.470 39.470 43.608 -4.138 RESID 188 (D): H 8.620 8.620 8.364 0.256 RESID 189 (D): N 113.460 113.460 117.917 -4.457 RESID 189 (D): HA 4.514 4.514 4.792 -0.278 RESID 189 (D): C 175.260 175.260 173.977 1.283 RESID 189 (D): CA 55.100 55.100 53.635 1.465 RESID 189 (D): CB 39.710 39.710 40.972 -1.262 RESID 189 (D): H 8.492 8.492 8.413 0.079 RESID 190 (N): N 115.840 115.840 116.089 -0.249 RESID 190 (N): HA 5.260 5.260 5.296 -0.036 RESID 190 (N): C 174.270 174.270 173.261 1.009 RESID 190 (N): CA 52.780 52.780 52.160 0.620 RESID 190 (N): CB 40.650 40.650 41.011 -0.361 RESID 190 (N): H 7.524 7.524 7.556 -0.032 RESID 191 (I): N 114.380 114.380 118.992 -4.612 RESID 191 (I): HA 4.904 4.904 4.423 0.481 RESID 191 (I): C 174.740 174.740 173.289 1.451 RESID 191 (I): CA 59.940 59.940 60.188 -0.248 RESID 191 (I): CB 41.750 41.750 42.257 -0.507 RESID 191 (I): H 9.056 9.056 9.236 -0.180 RESID 192 (T): N 115.430 115.430 124.284 -8.854 RESID 192 (T): HA 5.296 5.296 5.319 -0.023 RESID 192 (T): C 174.220 174.220 173.597 0.623 RESID 192 (T): CA 60.460 60.460 61.645 -1.185 RESID 192 (T): CB 70.330 70.330 69.926 0.404 RESID 192 (T): H 8.871 8.871 9.011 -0.140 RESID 193 (L): N 128.460 128.460 129.727 -1.267 RESID 193 (L): HA 5.154 5.154 5.055 0.099 RESID 193 (L): C 175.570 175.570 176.111 -0.541 RESID 193 (L): CA 53.970 53.970 54.271 -0.301 RESID 193 (L): CB 44.710 44.710 43.178 1.532 RESID 193 (L): H 9.609 9.609 9.419 0.190 RESID 194 (T): N 120.740 120.740 122.402 -1.662 RESID 194 (T): HA 5.274 5.274 5.000 0.274 RESID 194 (T): C 173.430 173.430 173.284 0.146 RESID 194 (T): CA 61.530 61.530 61.577 -0.047 RESID 194 (T): CB 69.800 69.800 68.987 0.813 RESID 194 (T): H 8.175 8.175 9.346 -1.171 RESID 195 (A): N 129.700 129.700 130.781 -1.081 RESID 195 (A): HA 5.227 5.227 4.908 0.319 RESID 195 (A): C 175.320 175.320 175.472 -0.152 RESID 195 (A): CA 49.700 49.700 50.301 -0.601 RESID 195 (A): CB 20.670 20.670 20.481 0.189 RESID 195 (A): H 9.633 9.633 9.210 0.423 RESID 196 (H): N 122.930 122.930 126.024 -3.094 RESID 196 (H): HA 4.950 4.950 5.357 -0.407 RESID 196 (H): C 173.450 173.450 174.529 -1.079 RESID 196 (H): CA 55.660 55.660 54.761 0.899 RESID 196 (H): CB 29.660 29.660 31.663 -2.003 RESID 196 (H): H 8.891 8.891 9.284 -0.393 RESID 197 (L): N 124.650 124.650 125.993 -1.343 RESID 197 (L): HA 5.549 5.549 5.298 0.251 RESID 197 (L): C 176.560 176.560 175.858 0.702 RESID 197 (L): CA 53.270 53.270 53.522 -0.252 RESID 197 (L): CB 45.500 45.500 45.812 -0.312 RESID 197 (L): H 9.258 9.258 9.556 -0.298 RESID 198 (L): N 121.810 121.810 120.433 1.377 RESID 198 (L): HA 5.368 5.368 5.056 0.312 RESID 198 (L): C 175.490 175.490 174.906 0.584 RESID 198 (L): CA 54.160 54.160 54.208 -0.048 RESID 198 (L): CB 46.130 46.130 45.076 1.054 RESID 198 (L): H 8.975 8.975 9.260 -0.285 RESID 199 (M): N 120.000 120.000 123.284 -3.284 RESID 199 (M): HA 5.050 5.050 4.990 0.060 RESID 199 (M): C 174.660 174.660 174.440 0.220 RESID 199 (M): CA 54.740 54.740 53.777 0.963 RESID 199 (M): CB 37.690 37.690 37.496 0.194 RESID 199 (M): H 9.110 9.110 9.197 -0.087 RESID 200 (V): N 123.600 123.600 126.093 -2.493 RESID 200 (V): HA 4.246 4.246 3.971 0.275 RESID 200 (V): C 176.670 176.670 176.814 -0.144 RESID 200 (V): CA 62.860 62.860 63.986 -1.126 RESID 200 (V): CB 32.230 32.230 30.696 1.534 RESID 200 (V): H 8.613 8.613 8.450 0.163 RESID 201 (G): N 113.460 113.460 116.361 -2.901 RESID 201 (G): C 173.330 173.330 172.961 0.369 RESID 201 (G): CA 44.910 44.910 45.785 -0.875 RESID 201 (G): H 8.492 8.492 8.568 -0.076 RESID 202 (H): N 116.800 116.800 121.136 -4.336 RESID 202 (H): HA 4.927 4.927 4.617 0.310 RESID 202 (H): C 174.410 174.410 173.508 0.902 RESID 202 (H): CA 55.190 55.190 55.423 -0.233 RESID 202 (H): CB 28.710 28.710 30.411 -1.701 RESID 202 (H): H 8.614 8.614 8.450 0.164 RESID 203 (T): N 113.640 113.640 124.132 -10.492 RESID 203 (T): HA 4.736 4.736 4.598 0.138 RESID 203 (T): CA 58.490 58.490 58.457 0.033 RESID 203 (T): H 7.996 7.996 8.075 -0.079 RESID 204 (P): HA 3.913 3.913 3.734 0.179 RESID 204 (P): C 177.020 177.020 177.915 -0.895 RESID 204 (P): CA 63.920 63.920 65.725 -1.805 RESID 204 (P): CB 32.910 32.910 31.576 1.334 RESID 205 (A): N 123.720 123.720 117.397 6.323 RESID 205 (A): HA 4.054 4.054 4.010 0.044 RESID 205 (A): C 180.110 180.110 179.830 0.280 RESID 205 (A): CA 55.770 55.770 54.825 0.945 RESID 205 (A): CB 18.500 18.500 18.128 0.372 RESID 205 (A): H 8.051 8.051 8.372 -0.321 RESID 206 (K): N 115.160 115.160 118.650 -3.490 RESID 206 (K): HA 3.891 3.891 4.045 -0.154 RESID 206 (K): C 179.170 179.170 178.924 0.246 RESID 206 (K): CA 59.540 59.540 58.579 0.961 RESID 206 (K): CB 32.900 32.900 32.182 0.718 RESID 206 (K): H 8.194 8.194 7.562 0.632 RESID 207 (L): N 119.280 119.280 121.056 -1.776 RESID 207 (L): HA 3.700 3.700 3.899 -0.199 RESID 207 (L): C 177.750 177.750 177.983 -0.233 RESID 207 (L): CA 56.350 56.350 57.399 -1.049 RESID 207 (L): CB 40.110 40.110 41.577 -1.467 RESID 207 (L): H 6.923 6.923 7.635 -0.712 RESID 208 (E): N 118.550 118.550 119.674 -1.124 RESID 208 (E): HA 3.796 3.796 3.774 0.022 RESID 208 (E): C 179.530 179.530 178.651 0.879 RESID 208 (E): CA 59.280 59.280 59.914 -0.635 RESID 208 (E): CB 28.820 28.820 29.530 -0.710 RESID 208 (E): H 7.758 7.758 8.558 -0.800 RESID 209 (R): N 118.630 118.630 119.416 -0.786 RESID 209 (R): HA 4.094 4.094 4.006 0.088 RESID 209 (R): C 177.940 177.940 178.305 -0.365 RESID 209 (R): CA 59.010 59.010 59.246 -0.236 RESID 209 (R): CB 29.760 29.760 30.056 -0.296 RESID 209 (R): H 7.771 7.771 8.161 -0.390 RESID 210 (L): N 120.460 120.460 121.056 -0.596 RESID 210 (L): HA 4.138 4.138 4.068 0.070 RESID 210 (L): C 178.400 178.400 178.381 0.019 RESID 210 (L): CA 58.150 58.150 57.948 0.202 RESID 210 (L): CB 41.440 41.440 41.376 0.064 RESID 210 (L): H 7.228 7.228 7.528 -0.300 RESID 211 (V): N 117.460 117.460 118.941 -1.481 RESID 211 (V): HA 3.494 3.494 3.531 -0.037 RESID 211 (V): C 177.680 177.680 177.782 -0.102 RESID 211 (V): CA 66.920 66.920 66.567 0.353 RESID 211 (V): CB 31.120 31.120 31.257 -0.137 RESID 211 (V): H 8.321 8.321 8.225 0.096 RESID 212 (A): N 123.460 123.460 122.337 1.123 RESID 212 (A): HA 4.081 4.081 4.232 -0.151 RESID 212 (A): C 180.700 180.700 179.622 1.078 RESID 212 (A): CA 55.200 55.200 54.891 0.309 RESID 212 (A): CB 17.910 17.910 18.495 -0.585 RESID 212 (A): H 8.009 8.009 8.545 -0.536 RESID 213 (E): N 117.380 117.380 118.995 -1.615 RESID 213 (E): HA 3.971 3.971 4.269 -0.298 RESID 213 (E): C 180.650 180.650 178.704 1.946 RESID 213 (E): CA 59.150 59.150 58.375 0.775 RESID 213 (E): CB 29.600 29.600 29.983 -0.383 RESID 213 (E): H 8.017 8.017 7.717 0.300 RESID 214 (L): N 119.310 119.310 120.193 -0.883 RESID 214 (L): HA 3.932 3.932 4.371 -0.439 RESID 214 (L): C 178.180 178.180 178.410 -0.230 RESID 214 (L): CA 57.630 57.630 57.278 0.352 RESID 214 (L): CB 42.670 42.670 41.925 0.745 RESID 214 (L): H 8.358 8.358 7.968 0.390 RESID 215 (S): N 111.790 111.790 114.705 -2.915 RESID 215 (S): HA 3.971 3.971 4.326 -0.355 RESID 215 (S): C 174.270 174.270 175.881 -1.611 RESID 215 (S): CA 61.210 61.210 61.172 0.038 RESID 215 (S): CB 63.170 63.170 63.733 -0.563 RESID 215 (S): H 7.987 7.987 8.426 -0.439 RESID 216 (L): N 118.370 118.370 119.342 -0.972 RESID 216 (L): HA 4.324 4.324 4.353 -0.029 RESID 216 (L): C 177.760 177.760 176.445 1.315 RESID 216 (L): CA 54.470 54.470 54.333 0.137 RESID 216 (L): CB 42.580 42.580 42.179 0.401 RESID 216 (L): H 6.947 6.947 7.311 -0.364 RESID 217 (Q): N 120.780 120.780 121.277 -0.497 RESID 217 (Q): HA 4.272 4.272 4.287 -0.015 RESID 217 (Q): CA 53.500 53.500 53.581 -0.081 RESID 217 (Q): H 7.409 7.409 7.332 0.077 RESID 218 (P): HA 4.293 4.293 4.230 0.063 RESID 218 (P): C 177.710 177.710 176.679 1.031 RESID 218 (P): CA 63.530 63.530 64.205 -0.675 RESID 218 (P): CB 31.460 31.460 31.403 0.057 RESID 219 (G): N 110.660 110.660 110.065 0.595 RESID 219 (G): C 172.680 172.680 173.780 -1.100 RESID 219 (G): CA 45.080 45.080 44.660 0.420 RESID 219 (G): H 8.732 8.732 8.114 0.618 RESID 220 (V): N 119.020 119.020 121.583 -2.563 RESID 220 (V): HA 3.879 3.879 4.131 -0.252 RESID 220 (V): C 175.700 175.700 175.615 0.085 RESID 220 (V): CA 63.000 63.000 64.398 -1.398 RESID 220 (V): CB 31.620 31.620 31.638 -0.018 RESID 220 (V): H 7.317 7.317 7.424 -0.107 RESID 221 (Y): N 127.780 127.780 126.917 0.863 RESID 221 (Y): HA 4.682 4.682 4.447 0.235 RESID 221 (Y): C 175.600 175.600 175.789 -0.189 RESID 221 (Y): CA 58.600 58.600 60.661 -2.061 RESID 221 (Y): CB 39.840 39.840 39.556 0.284 RESID 221 (Y): H 8.954 8.954 9.121 -0.167 RESID 222 (A): N 119.070 119.070 118.700 0.370 RESID 222 (A): HA 4.612 4.612 4.727 -0.115 RESID 222 (A): C 175.320 175.320 174.812 0.508 RESID 222 (A): CA 52.220 52.220 51.751 0.469 RESID 222 (A): CB 22.480 22.480 22.631 -0.151 RESID 222 (A): H 7.739 7.739 7.978 -0.239 RESID 223 (V): N 118.890 118.890 120.242 -1.352 RESID 223 (V): HA 5.115 5.115 5.265 -0.150 RESID 223 (V): C 173.530 173.530 174.055 -0.525 RESID 223 (V): CA 60.650 60.650 61.462 -0.812 RESID 223 (V): CB 33.960 33.960 34.886 -0.926 RESID 223 (V): H 8.256 8.256 8.352 -0.096 RESID 224 (H): N 122.500 122.500 127.616 -5.116 RESID 224 (H): HA 5.017 5.017 4.844 0.173 RESID 224 (H): C 172.680 172.680 172.904 -0.224 RESID 224 (H): CA 54.340 54.340 55.650 -1.310 RESID 224 (H): CB 33.650 33.650 33.161 0.489 RESID 224 (H): H 8.845 8.845 8.744 0.101 RESID 225 (W): N 119.250 119.250 124.272 -5.022 RESID 225 (W): HA 5.906 5.906 5.392 0.514 RESID 225 (W): C 173.420 173.420 173.887 -0.467 RESID 225 (W): CA 54.410 54.410 55.133 -0.723 RESID 225 (W): CB 32.790 32.790 32.298 0.492 RESID 225 (W): H 8.324 8.324 7.585 0.739 RESID 226 (Y): N 116.780 116.780 117.362 -0.582 RESID 226 (Y): HA 4.605 4.605 4.760 -0.155 RESID 226 (Y): C 174.770 174.770 175.007 -0.237 RESID 226 (Y): CA 56.580 56.580 56.599 -0.019 RESID 226 (Y): CB 41.800 41.800 41.903 -0.103 RESID 226 (Y): H 9.155 9.155 9.217 -0.062 RESID 227 (A): N 125.910 125.910 122.518 3.392 RESID 227 (A): HA 4.626 4.626 4.586 0.040 RESID 227 (A): C 177.920 177.920 177.638 0.282 RESID 227 (A): CA 52.140 52.140 51.944 0.196 RESID 227 (A): CB 20.020 20.020 19.399 0.621 RESID 227 (A): H 9.100 9.100 8.996 0.104 RESID 228 (G): N 109.640 109.640 108.464 1.176 RESID 228 (G): C 173.140 173.140 174.581 -1.441 RESID 228 (G): CA 44.940 44.940 45.090 -0.150 RESID 228 (G): H 7.998 7.998 8.516 -0.518 RESID 229 (E): N 118.720 118.720 123.362 -4.642 RESID 229 (E): HA 4.296 4.296 3.960 0.336 RESID 229 (E): C 176.240 176.240 175.183 1.057 RESID 229 (E): CA 56.200 56.200 58.163 -1.963 RESID 229 (E): CB 30.410 30.410 28.790 1.620 RESID 229 (E): H 8.416 8.416 9.028 -0.612 RESID 230 (H): N 118.440 118.440 117.886 0.554 RESID 230 (H): HA 4.626 4.626 4.654 -0.028 RESID 230 (H): C 173.960 173.960 175.021 -1.061 RESID 230 (H): CA 54.960 54.960 56.888 -1.928 RESID 230 (H): CB 29.210 29.210 31.110 -1.900 RESID 230 (H): H 8.360 8.360 7.811 0.549 RESID 231 (A): N 125.560 125.560 122.431 3.129 RESID 231 (A): HA 4.171 4.171 3.982 0.189 RESID 231 (A): C 177.280 177.280 176.820 0.460 RESID 231 (A): CA 52.510 52.510 52.871 -0.361 RESID 231 (A): CB 19.130 19.130 16.689 2.441 RESID 231 (A): H 8.356 8.356 7.940 0.416 RESID 232 (Q): N 119.610 119.610 115.729 3.881 RESID 232 (Q): HA 4.226 4.226 3.900 0.326 RESID 232 (Q): C 175.300 175.300 174.110 1.190 RESID 232 (Q): CA 55.630 55.630 57.037 -1.407 RESID 232 (Q): CB 29.410 29.410 27.439 1.971 RESID 232 (Q): H 8.177 8.177 8.763 -0.586 RESID 233 (A): N 125.510 125.510 121.093 4.417 RESID 233 (A): HA 4.237 4.237 4.716 -0.479 RESID 233 (A): C 176.520 176.520 175.937 0.583 RESID 233 (A): CA 52.480 52.480 51.491 0.989 RESID 233 (A): CB 19.210 19.210 20.642 -1.432 RESID 233 (A): H 8.256 8.256 8.037 0.219 N HA C CA CB H RESID 143 (D): -1.558 -0.089 0.151 0.178 -12.158 -0.366 RESID 144 (E): 0.317 -0.140 0.833 0.239 12.582 -0.067 RESID 145 (G): 0.763 ----- 0.118 -0.497 ----- 0.458 RESID 146 (L): 0.775 -0.403 1.424 1.526 -1.047 0.713 RESID 147 (Q): 2.908 0.163 ----- -0.518 ----- 0.108 RESID 148 (P): ----- 0.428 0.491 -0.872 0.931 ----- RESID 149 (Y): -2.922 0.240 0.157 0.522 0.872 -0.345 RESID 150 (Q): 0.187 0.044 1.034 -0.773 0.238 -0.286 RESID 151 (V): -4.499 0.281 -0.742 -0.821 1.612 -0.551 RESID 152 (R): -1.859 0.086 0.522 -0.051 1.032 -0.059 RESID 153 (V): 0.068 -0.032 1.310 0.921 -0.669 0.534 RESID 154 (I): -2.989 0.365 0.888 0.090 -0.568 -0.246 RESID 155 (C): -1.307 -0.000 -1.821 -1.284 2.165 -0.090 RESID 156 (R): -0.978 0.309 ----- -0.604 ----- 0.072 RESID 157 (P): ----- 0.003 2.214 0.731 -0.237 ----- RESID 158 (K): 0.634 0.073 -0.462 0.012 -0.040 0.037 RESID 159 (A): -2.538 1.133 -0.961 -1.847 0.770 0.410 RESID 160 (E): -0.643 -0.343 -0.941 1.450 0.232 -0.746 RESID 161 (T): -3.459 -0.034 -0.354 -0.737 -0.459 0.558 RESID 162 (Y): 1.809 -0.259 1.507 0.898 0.392 -0.170 RESID 163 (V): -0.485 -0.114 0.194 -0.307 0.107 0.108 RESID 164 (R): -1.746 -0.349 -0.673 1.264 -0.085 0.079 RESID 165 (A): -2.277 -0.069 1.241 0.273 -0.580 0.053 RESID 166 (H): -2.588 -0.120 -0.402 -0.462 -1.077 0.063 RESID 167 (I): -1.048 -0.117 0.653 0.804 -0.030 -0.320 RESID 168 (V): 1.065 -0.349 -0.242 0.494 0.050 0.707 RESID 169 (Q): -0.353 -0.215 0.439 0.808 -0.181 0.341 RESID 170 (R): -2.933 0.174 -0.507 -1.878 0.050 -0.303 RESID 171 (T): -4.020 0.416 -1.193 -3.418 -0.573 -0.655 RESID 172 (S): -1.158 0.338 -0.866 -1.408 0.474 -0.445 RESID 173 (S): -2.139 0.163 -1.012 -1.939 0.600 0.216 RESID 174 (N): 0.011 -0.107 0.512 1.045 0.174 0.585 RESID 175 (D): 2.508 0.273 0.848 -0.610 0.503 0.755 RESID 176 (I): 0.610 -0.069 -0.462 0.148 0.877 -0.460 RESID 177 (T): -0.083 -0.095 -0.433 0.887 0.021 -0.122 RESID 178 (L): 3.699 0.140 -1.408 -0.670 0.939 0.317 RESID 179 (R): 5.385 0.043 -0.057 -0.420 -1.847 -0.045 RESID 180 (G): -1.662 ----- 0.064 0.460 ----- -0.483 RESID 181 (I): -0.057 0.181 -0.121 0.065 -0.151 0.075 RESID 182 (R): -0.901 0.184 0.548 -0.669 1.521 -0.168 RESID 183 (T): -1.047 0.272 0.082 0.134 0.920 0.258 RESID 184 (G): -3.173 ----- ----- 1.030 ----- -0.048 RESID 185 (P): ----- 0.567 0.823 -0.367 0.892 ----- RESID 186 (A): -0.692 0.260 -0.789 -0.759 0.903 -0.420 RESID 187 (G): 0.681 ----- -0.389 -0.702 ----- 0.551 RESID 188 (D): -2.234 -0.376 -0.339 0.449 -4.138 0.256 RESID 189 (D): -4.457 -0.278 1.283 1.465 -1.262 0.079 RESID 190 (N): -0.249 -0.036 1.009 0.620 -0.361 -0.032 RESID 191 (I): -4.612 0.481 1.451 -0.248 -0.507 -0.180 RESID 192 (T): -8.854 -0.023 0.623 -1.185 0.404 -0.140 RESID 193 (L): -1.267 0.099 -0.541 -0.301 1.532 0.190 RESID 194 (T): -1.662 0.274 0.146 -0.047 0.813 -1.171 RESID 195 (A): -1.081 0.319 -0.152 -0.601 0.189 0.423 RESID 196 (H): -3.094 -0.407 -1.079 0.899 -2.003 -0.393 RESID 197 (L): -1.343 0.251 0.702 -0.252 -0.312 -0.298 RESID 198 (L): 1.377 0.312 0.584 -0.048 1.054 -0.285 RESID 199 (M): -3.284 0.060 0.220 0.963 0.194 -0.087 RESID 200 (V): -2.493 0.275 -0.144 -1.126 1.534 0.163 RESID 201 (G): -2.901 ----- 0.369 -0.875 ----- -0.076 RESID 202 (H): -4.336 0.310 0.902 -0.233 -1.701 0.164 RESID 203 (T): -10.492 0.138 ----- 0.033 ----- -0.079 RESID 204 (P): ----- 0.179 -0.895 -1.805 1.334 ----- RESID 205 (A): 6.323 0.044 0.280 0.945 0.372 -0.321 RESID 206 (K): -3.490 -0.154 0.246 0.961 0.718 0.632 RESID 207 (L): -1.776 -0.199 -0.233 -1.049 -1.467 -0.712 RESID 208 (E): -1.124 0.022 0.879 -0.635 -0.710 -0.800 RESID 209 (R): -0.786 0.088 -0.365 -0.236 -0.296 -0.390 RESID 210 (L): -0.596 0.070 0.019 0.202 0.064 -0.300 RESID 211 (V): -1.481 -0.037 -0.102 0.353 -0.137 0.096 RESID 212 (A): 1.123 -0.151 1.078 0.309 -0.585 -0.536 RESID 213 (E): -1.615 -0.298 1.946 0.775 -0.383 0.300 RESID 214 (L): -0.883 -0.439 -0.230 0.352 0.745 0.390 RESID 215 (S): -2.915 -0.355 -1.611 0.038 -0.563 -0.439 RESID 216 (L): -0.972 -0.029 1.315 0.137 0.401 -0.364 RESID 217 (Q): -0.497 -0.015 ----- -0.081 ----- 0.077 RESID 218 (P): ----- 0.063 1.031 -0.675 0.057 ----- RESID 219 (G): 0.595 ----- -1.100 0.420 ----- 0.618 RESID 220 (V): -2.563 -0.252 0.085 -1.398 -0.018 -0.107 RESID 221 (Y): 0.863 0.235 -0.189 -2.061 0.284 -0.167 RESID 222 (A): 0.370 -0.115 0.508 0.469 -0.151 -0.239 RESID 223 (V): -1.352 -0.150 -0.525 -0.812 -0.926 -0.096 RESID 224 (H): -5.116 0.173 -0.224 -1.310 0.489 0.101 RESID 225 (W): -5.022 0.514 -0.467 -0.723 0.492 0.739 RESID 226 (Y): -0.582 -0.155 -0.237 -0.019 -0.103 -0.062 RESID 227 (A): 3.392 0.040 0.282 0.196 0.621 0.104 RESID 228 (G): 1.176 ----- -1.441 -0.150 ----- -0.518 RESID 229 (E): -4.642 0.336 1.057 -1.963 1.620 -0.612 RESID 230 (H): 0.554 -0.028 -1.061 -1.928 -1.900 0.549 RESID 231 (A): 3.129 0.189 0.460 -0.361 2.441 0.416 RESID 232 (Q): 3.881 0.326 1.190 -1.407 1.971 -0.586 RESID 233 (A): 4.417 -0.479 0.583 0.989 -1.432 0.219 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 87 Average Difference: 1.034 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 99 Average Difference: -0.048 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 87 Average Difference: -0.123 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 92 Average Difference: 0.195 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 2.201 ppm Count: 81 Average Difference: -0.080 +/- 2.213 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 87 Average Difference: 0.033 +/- 0.399 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 127.966 -4.776 RESID 142 (E): HA 4.259 4.259 4.574 -0.315 RESID 142 (E): C 176.320 176.320 174.759 1.561 RESID 142 (E): CA 56.900 56.900 56.388 0.512 RESID 142 (E): CB 29.660 29.660 31.476 -1.816 RESID 142 (E): H 8.483 8.483 9.419 -0.936 RESID 143 (D): N 120.720 120.720 121.677 -0.957 RESID 143 (D): HA 4.626 4.626 4.369 0.257 RESID 143 (D): C 176.240 176.240 176.025 0.215 RESID 143 (D): CA 54.510 54.510 55.042 -0.532 RESID 143 (D): CB 29.680 29.680 41.058 -11.378 RESID 143 (D): H 8.239 8.239 8.483 -0.244 RESID 144 (E): N 120.380 120.380 119.974 0.406 RESID 144 (E): HA 4.316 4.316 4.187 0.129 RESID 144 (E): C 176.720 176.720 176.158 0.562 RESID 144 (E): CA 56.610 56.610 56.786 -0.176 RESID 144 (E): CB 40.990 40.990 27.470 13.520 RESID 144 (E): H 8.246 8.246 8.818 -0.572 RESID 145 (G): N 108.670 108.670 106.758 1.912 RESID 145 (G): C 173.960 173.960 173.268 0.692 RESID 145 (G): CA 45.170 45.170 45.605 -0.435 RESID 145 (G): H 8.398 8.398 8.501 -0.103 RESID 146 (L): N 121.370 121.370 121.156 0.214 RESID 146 (L): HA 4.363 4.363 4.836 -0.473 RESID 146 (L): C 176.740 176.740 175.421 1.319 RESID 146 (L): CA 55.130 55.130 54.129 1.001 RESID 146 (L): CB 43.170 43.170 43.945 -0.775 RESID 146 (L): H 8.114 8.114 7.398 0.716 RESID 147 (Q): N 122.480 122.480 122.005 0.475 RESID 147 (Q): HA 4.888 4.888 4.580 0.308 RESID 147 (Q): CA 52.270 52.270 53.134 -0.864 RESID 147 (Q): H 8.937 8.937 9.052 -0.115 RESID 148 (P): HA 5.426 5.426 4.820 0.606 RESID 148 (P): C 177.000 177.000 175.974 1.026 RESID 148 (P): CA 61.940 61.940 62.941 -1.002 RESID 148 (P): CB 33.000 33.000 31.693 1.307 RESID 149 (Y): N 119.560 119.560 124.150 -4.590 RESID 149 (Y): HA 5.207 5.207 5.382 -0.175 RESID 149 (Y): C 174.460 174.460 175.256 -0.796 RESID 149 (Y): CA 57.590 57.590 56.773 0.817 RESID 149 (Y): CB 44.730 44.730 43.201 1.529 RESID 149 (Y): H 8.879 8.879 9.175 -0.296 RESID 150 (Q): N 117.880 117.880 119.681 -1.801 RESID 150 (Q): HA 5.581 5.581 5.462 0.119 RESID 150 (Q): C 175.600 175.600 175.071 0.529 RESID 150 (Q): CA 54.000 54.000 54.885 -0.885 RESID 150 (Q): CB 32.830 32.830 32.086 0.744 RESID 150 (Q): H 9.360 9.360 9.690 -0.330 RESID 151 (V): N 120.870 120.870 125.919 -5.049 RESID 151 (V): HA 4.899 4.899 4.501 0.398 RESID 151 (V): C 173.760 173.760 174.266 -0.506 RESID 151 (V): CA 61.250 61.250 62.221 -0.971 RESID 151 (V): CB 34.910 34.910 32.881 2.029 RESID 151 (V): H 8.704 8.704 9.362 -0.658 RESID 152 (R): N 127.570 127.570 129.199 -1.629 RESID 152 (R): HA 5.507 5.507 5.451 0.056 RESID 152 (R): C 174.680 174.680 174.037 0.643 RESID 152 (R): CA 54.850 54.850 54.403 0.447 RESID 152 (R): CB 33.540 33.540 33.240 0.300 RESID 152 (R): H 9.281 9.281 9.427 -0.146 RESID 153 (V): N 127.260 127.260 126.775 0.485 RESID 153 (V): HA 4.904 4.904 4.918 -0.014 RESID 153 (V): C 174.410 174.410 173.275 1.135 RESID 153 (V): CA 60.500 60.500 59.625 0.875 RESID 153 (V): CB 35.100 35.100 35.718 -0.618 RESID 153 (V): H 9.732 9.732 9.269 0.463 RESID 154 (I): N 127.210 127.210 128.766 -1.556 RESID 154 (I): HA 5.377 5.377 5.055 0.322 RESID 154 (I): C 176.390 176.390 175.701 0.689 RESID 154 (I): CA 60.140 60.140 60.439 -0.299 RESID 154 (I): CB 38.290 38.290 38.680 -0.390 RESID 154 (I): H 8.982 8.982 8.995 -0.013 RESID 155 (C): N 122.760 122.760 124.369 -1.609 RESID 155 (C): HA 5.579 5.579 5.651 -0.072 RESID 155 (C): C 171.850 171.850 173.651 -1.801 RESID 155 (C): CA 54.630 54.630 55.611 -0.981 RESID 155 (C): CB 33.500 33.500 32.013 1.488 RESID 155 (C): H 9.438 9.438 9.510 -0.072 RESID 156 (R): N 119.770 119.770 118.995 0.775 RESID 156 (R): HA 5.079 5.079 5.075 0.004 RESID 156 (R): CA 54.050 54.050 55.628 -1.578 RESID 156 (R): H 8.521 8.521 8.353 0.168 RESID 157 (P): HA 4.238 4.238 4.143 0.095 RESID 157 (P): C 180.150 180.150 178.263 1.887 RESID 157 (P): CA 66.520 66.520 65.946 0.574 RESID 157 (P): CB 31.590 31.590 31.615 -0.025 RESID 158 (K): N 115.210 115.210 114.924 0.286 RESID 158 (K): HA 4.251 4.251 4.106 0.145 RESID 158 (K): C 176.920 176.920 177.771 -0.851 RESID 158 (K): CA 58.360 58.360 58.991 -0.631 RESID 158 (K): CB 31.810 31.810 31.847 -0.037 RESID 158 (K): H 8.496 8.496 8.423 0.073 RESID 159 (A): N 120.170 120.170 122.144 -1.974 RESID 159 (A): HA 4.529 4.529 3.324 1.205 RESID 159 (A): C 177.550 177.550 178.493 -0.943 RESID 159 (A): CA 52.330 52.330 54.193 -1.863 RESID 159 (A): CB 19.280 19.280 18.367 0.913 RESID 159 (A): H 7.910 7.910 7.836 0.074 RESID 160 (E): N 119.120 119.120 120.193 -1.073 RESID 160 (E): HA 3.550 3.550 3.859 -0.309 RESID 160 (E): C 177.560 177.560 178.534 -0.974 RESID 160 (E): CA 61.120 61.120 59.639 1.481 RESID 160 (E): CB 29.190 29.190 28.866 0.324 RESID 160 (E): H 7.554 7.554 7.844 -0.290 RESID 161 (T): N 111.740 111.740 114.467 -2.727 RESID 161 (T): HA 3.984 3.984 4.064 -0.080 RESID 161 (T): C 176.510 176.510 177.069 -0.559 RESID 161 (T): CA 66.200 66.200 66.658 -0.458 RESID 161 (T): CB 68.160 68.160 68.721 -0.560 RESID 161 (T): H 8.284 8.284 7.774 0.510 RESID 162 (Y): N 121.260 121.260 119.619 1.641 RESID 162 (Y): HA 4.423 4.423 4.631 -0.208 RESID 162 (Y): C 178.820 178.820 177.385 1.435 RESID 162 (Y): CA 60.130 60.130 59.761 0.369 RESID 162 (Y): CB 37.730 37.730 37.441 0.289 RESID 162 (Y): H 7.338 7.338 7.483 -0.145 RESID 163 (V): N 122.680 122.680 122.889 -0.209 RESID 163 (V): HA 3.542 3.542 3.651 -0.109 RESID 163 (V): C 177.950 177.950 177.921 0.029 RESID 163 (V): CA 67.230 67.230 66.492 0.738 RESID 163 (V): CB 31.400 31.400 30.870 0.530 RESID 163 (V): H 8.410 8.410 8.365 0.045 RESID 164 (R): N 118.200 118.200 120.503 -2.303 RESID 164 (R): HA 3.673 3.673 3.983 -0.310 RESID 164 (R): C 177.490 177.490 178.243 -0.753 RESID 164 (R): CA 60.990 60.990 60.084 0.906 RESID 164 (R): CB 30.090 30.090 30.102 -0.012 RESID 164 (R): H 8.606 8.606 8.790 -0.184 RESID 165 (A): N 118.270 118.270 120.250 -1.980 RESID 165 (A): HA 4.054 4.054 4.095 -0.041 RESID 165 (A): C 180.370 180.370 179.139 1.231 RESID 165 (A): CA 55.150 55.150 55.048 0.102 RESID 165 (A): CB 17.830 17.830 18.410 -0.580 RESID 165 (A): H 7.788 7.788 7.729 0.059 RESID 166 (H): N 116.930 116.930 119.299 -2.369 RESID 166 (H): HA 4.215 4.215 4.319 -0.104 RESID 166 (H): C 177.160 177.160 177.587 -0.427 RESID 166 (H): CA 59.540 59.540 60.067 -0.527 RESID 166 (H): CB 28.940 28.940 30.066 -1.125 RESID 166 (H): H 8.191 8.191 8.115 0.076 RESID 167 (I): N 118.600 118.600 120.046 -1.446 RESID 167 (I): HA 3.495 3.495 3.667 -0.172 RESID 167 (I): C 178.680 178.680 178.222 0.458 RESID 167 (I): CA 66.610 66.610 65.909 0.701 RESID 167 (I): CB 37.740 37.740 37.971 -0.231 RESID 167 (I): H 8.237 8.237 8.720 -0.483 RESID 168 (V): N 121.960 121.960 120.464 1.496 RESID 168 (V): HA 3.414 3.414 3.720 -0.306 RESID 168 (V): C 178.450 178.450 178.079 0.371 RESID 168 (V): CA 67.200 67.200 65.593 1.607 RESID 168 (V): CB 31.550 31.550 31.874 -0.324 RESID 168 (V): H 8.589 8.589 8.058 0.531 RESID 169 (Q): N 118.920 118.920 118.941 -0.021 RESID 169 (Q): HA 4.039 4.039 4.121 -0.082 RESID 169 (Q): C 179.240 179.240 178.710 0.530 RESID 169 (Q): CA 59.230 59.230 58.590 0.640 RESID 169 (Q): CB 28.300 28.300 28.295 0.005 RESID 169 (Q): H 8.228 8.228 7.769 0.459 RESID 170 (R): N 116.050 116.050 119.493 -3.443 RESID 170 (R): HA 4.258 4.258 4.157 0.101 RESID 170 (R): C 178.030 178.030 178.723 -0.693 RESID 170 (R): CA 56.160 56.160 57.823 -1.663 RESID 170 (R): CB 29.870 29.870 29.736 0.134 RESID 170 (R): H 8.017 8.017 8.566 -0.549 RESID 171 (T): N 108.860 108.860 113.654 -4.794 RESID 171 (T): HA 4.416 4.416 4.074 0.342 RESID 171 (T): C 175.260 175.260 176.547 -1.287 RESID 171 (T): CA 62.930 62.930 66.575 -3.645 RESID 171 (T): CB 68.070 68.070 68.090 -0.020 RESID 171 (T): H 7.852 7.852 8.576 -0.724 RESID 172 (S): N 116.840 116.840 117.651 -0.811 RESID 172 (S): HA 4.579 4.579 4.240 0.339 RESID 172 (S): C 175.710 175.710 176.565 -0.855 RESID 172 (S): CA 60.200 60.200 60.975 -0.775 RESID 172 (S): CB 63.300 63.300 62.666 0.633 RESID 172 (S): H 7.637 7.637 7.669 -0.032 RESID 173 (S): N 115.830 115.830 116.542 -0.712 RESID 173 (S): HA 4.537 4.537 4.268 0.269 RESID 173 (S): C 174.410 174.410 175.720 -1.310 RESID 173 (S): CA 58.670 58.670 60.479 -1.809 RESID 173 (S): CB 63.780 63.780 63.233 0.546 RESID 173 (S): H 7.936 7.936 8.018 -0.082 RESID 174 (N): N 117.310 117.310 117.028 0.282 RESID 174 (N): HA 4.743 4.743 4.716 0.027 RESID 174 (N): C 174.430 174.430 174.429 0.001 RESID 174 (N): CA 54.000 54.000 53.210 0.790 RESID 174 (N): CB 39.000 39.000 38.994 0.006 RESID 174 (N): H 8.113 8.113 7.772 0.341 RESID 175 (D): N 116.820 116.820 113.394 3.426 RESID 175 (D): HA 4.444 4.444 4.207 0.236 RESID 175 (D): C 174.880 174.880 175.233 -0.353 RESID 175 (D): CA 55.120 55.120 55.676 -0.556 RESID 175 (D): CB 39.600 39.600 38.762 0.838 RESID 175 (D): H 8.358 8.358 7.605 0.753 RESID 176 (I): N 118.960 118.960 119.640 -0.680 RESID 176 (I): HA 4.463 4.463 4.174 0.289 RESID 176 (I): C 174.700 174.700 175.832 -1.132 RESID 176 (I): CA 60.850 60.850 62.020 -1.170 RESID 176 (I): CB 40.740 40.740 38.966 1.774 RESID 176 (I): H 7.715 7.715 8.248 -0.533 RESID 177 (T): N 122.480 122.480 121.665 0.815 RESID 177 (T): HA 4.482 4.482 4.604 -0.122 RESID 177 (T): C 173.040 173.040 173.183 -0.143 RESID 177 (T): CA 62.390 62.390 61.616 0.774 RESID 177 (T): CB 70.320 70.320 70.039 0.281 RESID 177 (T): H 8.773 8.773 9.008 -0.235 RESID 178 (L): N 129.770 129.770 124.859 4.911 RESID 178 (L): HA 4.688 4.688 4.651 0.037 RESID 178 (L): C 175.970 175.970 177.320 -1.350 RESID 178 (L): CA 54.160 54.160 53.898 0.262 RESID 178 (L): CB 43.050 43.050 44.468 -1.419 RESID 178 (L): H 9.067 9.067 8.551 0.516 RESID 179 (R): N 127.920 127.920 121.668 6.252 RESID 179 (R): HA 4.520 4.520 4.623 -0.103 RESID 179 (R): C 176.520 176.520 176.632 -0.112 RESID 179 (R): CA 55.810 55.810 55.956 -0.146 RESID 179 (R): CB 30.310 30.310 31.216 -0.906 RESID 179 (R): H 9.187 9.187 8.993 0.194 RESID 180 (G): N 105.030 105.030 105.628 -0.598 RESID 180 (G): C 171.370 171.370 171.747 -0.377 RESID 180 (G): CA 45.570 45.570 45.171 0.399 RESID 180 (G): H 7.287 7.287 7.638 -0.350 RESID 181 (I): N 120.340 120.340 119.948 0.392 RESID 181 (I): HA 5.115 5.115 5.093 0.022 RESID 181 (I): C 175.000 175.000 174.845 0.155 RESID 181 (I): CA 60.620 60.620 60.174 0.446 RESID 181 (I): CB 40.910 40.910 41.329 -0.419 RESID 181 (I): H 8.495 8.495 8.331 0.164 RESID 182 (R): N 127.700 127.700 129.005 -1.305 RESID 182 (R): HA 4.949 4.949 4.721 0.228 RESID 182 (R): C 175.590 175.590 174.456 1.134 RESID 182 (R): CA 54.060 54.060 54.360 -0.300 RESID 182 (R): CB 33.500 33.500 32.546 0.954 RESID 182 (R): H 8.951 8.951 8.988 -0.037 RESID 183 (T): N 118.880 118.880 121.564 -2.684 RESID 183 (T): HA 5.434 5.434 5.301 0.133 RESID 183 (T): C 174.210 174.210 174.103 0.107 RESID 183 (T): CA 60.840 60.840 60.658 0.182 RESID 183 (T): CB 70.710 70.710 70.521 0.189 RESID 183 (T): H 8.849 8.849 8.585 0.264 RESID 184 (G): N 112.680 112.680 115.786 -3.106 RESID 184 (G): CA 44.730 44.730 43.354 1.376 RESID 184 (G): H 8.864 8.864 8.952 -0.088 RESID 185 (P): HA 4.757 4.757 4.262 0.495 RESID 185 (P): C 177.180 177.180 175.737 1.443 RESID 185 (P): CA 63.250 63.250 62.953 0.297 RESID 185 (P): CB 32.850 32.850 32.448 0.402 RESID 186 (A): N 124.210 124.210 125.499 -1.289 RESID 186 (A): HA 4.544 4.544 4.287 0.257 RESID 186 (A): C 176.500 176.500 176.955 -0.455 RESID 186 (A): CA 51.380 51.380 52.669 -1.289 RESID 186 (A): CB 20.990 20.990 20.426 0.564 RESID 186 (A): H 8.118 8.118 8.315 -0.197 RESID 187 (G): N 107.610 107.610 106.681 0.929 RESID 187 (G): C 173.770 173.770 174.271 -0.501 RESID 187 (G): CA 44.870 44.870 45.351 -0.481 RESID 187 (G): H 8.182 8.182 7.713 0.469 RESID 188 (D): N 118.800 118.800 121.144 -2.344 RESID 188 (D): HA 4.346 4.346 4.682 -0.336 RESID 188 (D): C 175.140 175.140 175.790 -0.650 RESID 188 (D): CA 55.300 55.300 54.799 0.501 RESID 188 (D): CB 39.470 39.470 43.414 -3.945 RESID 188 (D): H 8.620 8.620 8.386 0.234 RESID 189 (D): N 113.460 113.460 118.527 -5.067 RESID 189 (D): HA 4.514 4.514 4.812 -0.298 RESID 189 (D): C 175.260 175.260 174.238 1.022 RESID 189 (D): CA 55.100 55.100 53.319 1.781 RESID 189 (D): CB 39.710 39.710 40.879 -1.169 RESID 189 (D): H 8.492 8.492 8.418 0.074 RESID 190 (N): N 115.840 115.840 116.852 -1.012 RESID 190 (N): HA 5.260 5.260 5.424 -0.164 RESID 190 (N): C 174.270 174.270 173.508 0.762 RESID 190 (N): CA 52.780 52.780 51.712 1.068 RESID 190 (N): CB 40.650 40.650 41.199 -0.549 RESID 190 (N): H 7.524 7.524 7.579 -0.055 RESID 191 (I): N 114.380 114.380 118.864 -4.484 RESID 191 (I): HA 4.904 4.904 4.509 0.395 RESID 191 (I): C 174.740 174.740 173.369 1.371 RESID 191 (I): CA 59.940 59.940 60.075 -0.135 RESID 191 (I): CB 41.750 41.750 42.259 -0.509 RESID 191 (I): H 9.056 9.056 9.231 -0.175 RESID 192 (T): N 115.430 115.430 123.319 -7.889 RESID 192 (T): HA 5.296 5.296 5.340 -0.044 RESID 192 (T): C 174.220 174.220 173.521 0.699 RESID 192 (T): CA 60.460 60.460 61.232 -0.772 RESID 192 (T): CB 70.330 70.330 69.946 0.384 RESID 192 (T): H 8.871 8.871 9.004 -0.133 RESID 193 (L): N 128.460 128.460 128.709 -0.249 RESID 193 (L): HA 5.154 5.154 5.222 -0.068 RESID 193 (L): C 175.570 175.570 175.502 0.068 RESID 193 (L): CA 53.970 53.970 54.199 -0.229 RESID 193 (L): CB 44.710 44.710 44.105 0.605 RESID 193 (L): H 9.609 9.609 9.375 0.234 RESID 194 (T): N 120.740 120.740 119.990 0.750 RESID 194 (T): HA 5.274 5.274 5.434 -0.160 RESID 194 (T): C 173.430 173.430 172.903 0.527 RESID 194 (T): CA 61.530 61.530 60.152 1.378 RESID 194 (T): CB 69.800 69.800 70.863 -1.063 RESID 194 (T): H 8.175 8.175 9.269 -1.094 RESID 195 (A): N 129.700 129.700 131.980 -2.280 RESID 195 (A): HA 5.227 5.227 4.917 0.310 RESID 195 (A): C 175.320 175.320 175.567 -0.247 RESID 195 (A): CA 49.700 49.700 50.485 -0.785 RESID 195 (A): CB 20.670 20.670 20.546 0.124 RESID 195 (A): H 9.633 9.633 9.268 0.365 RESID 196 (H): N 122.930 122.930 126.756 -3.826 RESID 196 (H): HA 4.950 4.950 5.581 -0.631 RESID 196 (H): C 173.450 173.450 174.012 -0.562 RESID 196 (H): CA 55.660 55.660 53.750 1.910 RESID 196 (H): CB 29.660 29.660 30.502 -0.842 RESID 196 (H): H 8.891 8.891 9.138 -0.247 RESID 197 (L): N 124.650 124.650 126.594 -1.944 RESID 197 (L): HA 5.549 5.549 5.216 0.333 RESID 197 (L): C 176.560 176.560 175.508 1.052 RESID 197 (L): CA 53.270 53.270 53.258 0.012 RESID 197 (L): CB 45.500 45.500 45.750 -0.250 RESID 197 (L): H 9.258 9.258 9.491 -0.233 RESID 198 (L): N 121.810 121.810 119.961 1.849 RESID 198 (L): HA 5.368 5.368 5.146 0.222 RESID 198 (L): C 175.490 175.490 175.119 0.371 RESID 198 (L): CA 54.160 54.160 54.476 -0.316 RESID 198 (L): CB 46.130 46.130 44.502 1.628 RESID 198 (L): H 8.975 8.975 9.081 -0.106 RESID 199 (M): N 120.000 120.000 122.799 -2.799 RESID 199 (M): HA 5.050 5.050 5.076 -0.026 RESID 199 (M): C 174.660 174.660 174.505 0.155 RESID 199 (M): CA 54.740 54.740 53.523 1.218 RESID 199 (M): CB 37.690 37.690 37.249 0.441 RESID 199 (M): H 9.110 9.110 8.943 0.167 RESID 200 (V): N 123.600 123.600 123.452 0.148 RESID 200 (V): HA 4.246 4.246 4.040 0.206 RESID 200 (V): C 176.670 176.670 176.615 0.055 RESID 200 (V): CA 62.860 62.860 62.615 0.245 RESID 200 (V): CB 32.230 32.230 31.695 0.535 RESID 200 (V): H 8.613 8.613 8.594 0.019 RESID 201 (G): N 113.460 113.460 115.407 -1.947 RESID 201 (G): C 173.330 173.330 172.821 0.509 RESID 201 (G): CA 44.910 44.910 46.195 -1.285 RESID 201 (G): H 8.492 8.492 8.530 -0.038 RESID 202 (H): N 116.800 116.800 121.674 -4.874 RESID 202 (H): HA 4.927 4.927 4.649 0.278 RESID 202 (H): C 174.410 174.410 173.048 1.362 RESID 202 (H): CA 55.190 55.190 55.028 0.162 RESID 202 (H): CB 28.710 28.710 31.027 -2.317 RESID 202 (H): H 8.614 8.614 8.355 0.259 RESID 203 (T): N 113.640 113.640 122.675 -9.035 RESID 203 (T): HA 4.736 4.736 4.654 0.082 RESID 203 (T): CA 58.490 58.490 59.705 -1.215 RESID 203 (T): H 7.996 7.996 8.380 -0.384 RESID 204 (P): HA 3.913 3.913 3.644 0.269 RESID 204 (P): C 177.020 177.020 177.919 -0.899 RESID 204 (P): CA 63.920 63.920 65.332 -1.413 RESID 204 (P): CB 32.910 32.910 31.577 1.333 RESID 205 (A): N 123.720 123.720 118.695 5.025 RESID 205 (A): HA 4.054 4.054 4.007 0.047 RESID 205 (A): C 180.110 180.110 179.832 0.278 RESID 205 (A): CA 55.770 55.770 54.807 0.963 RESID 205 (A): CB 18.500 18.500 18.354 0.146 RESID 205 (A): H 8.051 8.051 8.423 -0.372 RESID 206 (K): N 115.160 115.160 118.567 -3.407 RESID 206 (K): HA 3.891 3.891 4.010 -0.119 RESID 206 (K): C 179.170 179.170 178.789 0.381 RESID 206 (K): CA 59.540 59.540 58.990 0.550 RESID 206 (K): CB 32.900 32.900 32.411 0.489 RESID 206 (K): H 8.194 8.194 7.462 0.732 RESID 207 (L): N 119.280 119.280 122.073 -2.793 RESID 207 (L): HA 3.700 3.700 3.801 -0.101 RESID 207 (L): C 177.750 177.750 178.035 -0.285 RESID 207 (L): CA 56.350 56.350 58.105 -1.755 RESID 207 (L): CB 40.110 40.110 41.761 -1.651 RESID 207 (L): H 6.923 6.923 7.867 -0.944 RESID 208 (E): N 118.550 118.550 118.667 -0.117 RESID 208 (E): HA 3.796 3.796 3.889 -0.093 RESID 208 (E): C 179.530 179.530 179.140 0.390 RESID 208 (E): CA 59.280 59.280 59.462 -0.182 RESID 208 (E): CB 28.820 28.820 29.352 -0.532 RESID 208 (E): H 7.758 7.758 8.534 -0.776 RESID 209 (R): N 118.630 118.630 119.749 -1.119 RESID 209 (R): HA 4.094 4.094 4.176 -0.082 RESID 209 (R): C 177.940 177.940 178.513 -0.573 RESID 209 (R): CA 59.010 59.010 57.920 1.090 RESID 209 (R): CB 29.760 29.760 30.017 -0.257 RESID 209 (R): H 7.771 7.771 7.938 -0.167 RESID 210 (L): N 120.460 120.460 121.153 -0.693 RESID 210 (L): HA 4.138 4.138 4.164 -0.026 RESID 210 (L): C 178.400 178.400 178.555 -0.155 RESID 210 (L): CA 58.150 58.150 57.763 0.387 RESID 210 (L): CB 41.440 41.440 41.992 -0.552 RESID 210 (L): H 7.228 7.228 7.591 -0.363 RESID 211 (V): N 117.460 117.460 115.571 1.889 RESID 211 (V): HA 3.494 3.494 3.748 -0.254 RESID 211 (V): C 177.680 177.680 177.487 0.193 RESID 211 (V): CA 66.920 66.920 65.982 0.938 RESID 211 (V): CB 31.120 31.120 31.048 0.072 RESID 211 (V): H 8.321 8.321 8.277 0.044 RESID 212 (A): N 123.460 123.460 124.449 -0.989 RESID 212 (A): HA 4.081 4.081 4.165 -0.084 RESID 212 (A): C 180.700 180.700 179.276 1.424 RESID 212 (A): CA 55.200 55.200 54.908 0.292 RESID 212 (A): CB 17.910 17.910 18.535 -0.625 RESID 212 (A): H 8.009 8.009 7.786 0.223 RESID 213 (E): N 117.380 117.380 119.437 -2.057 RESID 213 (E): HA 3.971 3.971 4.074 -0.103 RESID 213 (E): C 180.650 180.650 178.747 1.903 RESID 213 (E): CA 59.150 59.150 59.137 0.013 RESID 213 (E): CB 29.600 29.600 29.942 -0.342 RESID 213 (E): H 8.017 8.017 7.793 0.224 RESID 214 (L): N 119.310 119.310 120.622 -1.312 RESID 214 (L): HA 3.932 3.932 4.234 -0.302 RESID 214 (L): C 178.180 178.180 178.332 -0.152 RESID 214 (L): CA 57.630 57.630 57.718 -0.088 RESID 214 (L): CB 42.670 42.670 41.946 0.724 RESID 214 (L): H 8.358 8.358 8.376 -0.018 RESID 215 (S): N 111.790 111.790 113.149 -1.359 RESID 215 (S): HA 3.971 3.971 4.344 -0.373 RESID 215 (S): C 174.270 174.270 176.237 -1.967 RESID 215 (S): CA 61.210 61.210 60.733 0.477 RESID 215 (S): CB 63.170 63.170 63.984 -0.814 RESID 215 (S): H 7.987 7.987 7.974 0.013 RESID 216 (L): N 118.370 118.370 121.387 -3.017 RESID 216 (L): HA 4.324 4.324 4.181 0.143 RESID 216 (L): C 177.760 177.760 176.948 0.812 RESID 216 (L): CA 54.470 54.470 55.763 -1.293 RESID 216 (L): CB 42.580 42.580 41.955 0.625 RESID 216 (L): H 6.947 6.947 7.495 -0.548 RESID 217 (Q): N 120.780 120.780 118.149 2.631 RESID 217 (Q): HA 4.272 4.272 4.257 0.015 RESID 217 (Q): CA 53.500 53.500 54.299 -0.799 RESID 217 (Q): H 7.409 7.409 7.319 0.090 RESID 218 (P): HA 4.293 4.293 4.227 0.066 RESID 218 (P): C 177.710 177.710 176.862 0.848 RESID 218 (P): CA 63.530 63.530 63.925 -0.395 RESID 218 (P): CB 31.460 31.460 30.899 0.561 RESID 219 (G): N 110.660 110.660 111.006 -0.346 RESID 219 (G): C 172.680 172.680 173.528 -0.848 RESID 219 (G): CA 45.080 45.080 44.783 0.297 RESID 219 (G): H 8.732 8.732 7.960 0.772 RESID 220 (V): N 119.020 119.020 122.060 -3.040 RESID 220 (V): HA 3.879 3.879 3.877 0.002 RESID 220 (V): C 175.700 175.700 175.442 0.258 RESID 220 (V): CA 63.000 63.000 64.543 -1.543 RESID 220 (V): CB 31.620 31.620 31.726 -0.106 RESID 220 (V): H 7.317 7.317 7.667 -0.350 RESID 221 (Y): N 127.780 127.780 126.539 1.241 RESID 221 (Y): HA 4.682 4.682 4.434 0.248 RESID 221 (Y): C 175.600 175.600 175.709 -0.109 RESID 221 (Y): CA 58.600 58.600 60.192 -1.592 RESID 221 (Y): CB 39.840 39.840 39.527 0.313 RESID 221 (Y): H 8.954 8.954 9.121 -0.167 RESID 222 (A): N 119.070 119.070 118.717 0.353 RESID 222 (A): HA 4.612 4.612 4.720 -0.108 RESID 222 (A): C 175.320 175.320 174.716 0.604 RESID 222 (A): CA 52.220 52.220 51.889 0.331 RESID 222 (A): CB 22.480 22.480 22.407 0.073 RESID 222 (A): H 7.739 7.739 7.914 -0.175 RESID 223 (V): N 118.890 118.890 119.483 -0.593 RESID 223 (V): HA 5.115 5.115 5.098 0.017 RESID 223 (V): C 173.530 173.530 174.113 -0.583 RESID 223 (V): CA 60.650 60.650 60.364 0.286 RESID 223 (V): CB 33.960 33.960 34.970 -1.010 RESID 223 (V): H 8.256 8.256 8.450 -0.194 RESID 224 (H): N 122.500 122.500 126.960 -4.460 RESID 224 (H): HA 5.017 5.017 4.940 0.077 RESID 224 (H): C 172.680 172.680 173.119 -0.439 RESID 224 (H): CA 54.340 54.340 55.745 -1.405 RESID 224 (H): CB 33.650 33.650 33.568 0.082 RESID 224 (H): H 8.845 8.845 9.191 -0.346 RESID 225 (W): N 119.250 119.250 125.099 -5.849 RESID 225 (W): HA 5.906 5.906 5.716 0.190 RESID 225 (W): C 173.420 173.420 174.198 -0.778 RESID 225 (W): CA 54.410 54.410 54.770 -0.360 RESID 225 (W): CB 32.790 32.790 31.988 0.802 RESID 225 (W): H 8.324 8.324 7.784 0.540 RESID 226 (Y): N 116.780 116.780 121.745 -4.965 RESID 226 (Y): HA 4.605 4.605 4.751 -0.146 RESID 226 (Y): C 174.770 174.770 173.827 0.943 RESID 226 (Y): CA 56.580 56.580 57.736 -1.156 RESID 226 (Y): CB 41.800 41.800 43.077 -1.277 RESID 226 (Y): H 9.155 9.155 9.413 -0.258 RESID 227 (A): N 125.910 125.910 128.583 -2.673 RESID 227 (A): HA 4.626 4.626 4.904 -0.278 RESID 227 (A): C 177.920 177.920 175.748 2.172 RESID 227 (A): CA 52.140 52.140 51.087 1.054 RESID 227 (A): CB 20.020 20.020 20.412 -0.392 RESID 227 (A): H 9.100 9.100 8.080 1.020 RESID 228 (G): N 109.640 109.640 113.005 -3.365 RESID 228 (G): C 173.140 173.140 172.489 0.651 RESID 228 (G): CA 44.940 44.940 44.846 0.093 RESID 228 (G): H 7.998 7.998 8.549 -0.551 RESID 229 (E): N 118.720 118.720 120.832 -2.112 RESID 229 (E): HA 4.296 4.296 4.539 -0.243 RESID 229 (E): C 176.240 176.240 176.868 -0.628 RESID 229 (E): CA 56.200 56.200 56.926 -0.726 RESID 229 (E): CB 30.410 30.410 31.181 -0.771 RESID 229 (E): H 8.416 8.416 8.632 -0.216 RESID 230 (H): N 118.440 118.440 117.832 0.608 RESID 230 (H): HA 4.626 4.626 4.531 0.095 RESID 230 (H): C 173.960 173.960 174.791 -0.831 RESID 230 (H): CA 54.960 54.960 58.575 -3.615 RESID 230 (H): CB 29.210 29.210 32.164 -2.954 RESID 230 (H): H 8.360 8.360 8.542 -0.182 RESID 231 (A): N 125.560 125.560 120.875 4.685 RESID 231 (A): HA 4.171 4.171 4.375 -0.204 RESID 231 (A): C 177.280 177.280 176.110 1.170 RESID 231 (A): CA 52.510 52.510 51.950 0.560 RESID 231 (A): CB 19.130 19.130 19.224 -0.094 RESID 231 (A): H 8.356 8.356 8.126 0.230 RESID 232 (Q): N 119.610 119.610 119.767 -0.157 RESID 232 (Q): HA 4.226 4.226 4.332 -0.106 RESID 232 (Q): C 175.300 175.300 175.396 -0.096 RESID 232 (Q): CA 55.630 55.630 55.892 -0.262 RESID 232 (Q): CB 29.410 29.410 28.580 0.830 RESID 232 (Q): H 8.177 8.177 8.671 -0.494 RESID 233 (A): N 125.510 125.510 128.272 -2.762 RESID 233 (A): HA 4.237 4.237 4.671 -0.434 RESID 233 (A): C 176.520 176.520 175.944 0.576 RESID 233 (A): CA 52.480 52.480 51.318 1.162 RESID 233 (A): CB 19.210 19.210 19.509 -0.299 RESID 233 (A): H 8.256 8.256 8.732 -0.476 N HA C CA CB H RESID 143 (D): -0.957 0.257 0.215 -0.532 -11.378 -0.244 RESID 144 (E): 0.406 0.129 0.562 -0.176 13.520 -0.572 RESID 145 (G): 1.912 ----- 0.692 -0.435 ----- -0.103 RESID 146 (L): 0.214 -0.473 1.319 1.001 -0.775 0.716 RESID 147 (Q): 0.475 0.308 ----- -0.864 ----- -0.115 RESID 148 (P): ----- 0.606 1.026 -1.002 1.307 ----- RESID 149 (Y): -4.590 -0.175 -0.796 0.817 1.529 -0.296 RESID 150 (Q): -1.801 0.119 0.529 -0.885 0.744 -0.330 RESID 151 (V): -5.049 0.398 -0.506 -0.971 2.029 -0.658 RESID 152 (R): -1.629 0.056 0.643 0.447 0.300 -0.146 RESID 153 (V): 0.485 -0.014 1.135 0.875 -0.618 0.463 RESID 154 (I): -1.556 0.322 0.689 -0.299 -0.390 -0.013 RESID 155 (C): -1.609 -0.072 -1.801 -0.981 1.488 -0.072 RESID 156 (R): 0.775 0.004 ----- -1.578 ----- 0.168 RESID 157 (P): ----- 0.095 1.887 0.574 -0.025 ----- RESID 158 (K): 0.286 0.145 -0.851 -0.631 -0.037 0.073 RESID 159 (A): -1.974 1.205 -0.943 -1.863 0.913 0.074 RESID 160 (E): -1.073 -0.309 -0.974 1.481 0.324 -0.290 RESID 161 (T): -2.727 -0.080 -0.559 -0.458 -0.560 0.510 RESID 162 (Y): 1.641 -0.208 1.435 0.369 0.289 -0.145 RESID 163 (V): -0.209 -0.109 0.029 0.738 0.530 0.045 RESID 164 (R): -2.303 -0.310 -0.753 0.906 -0.012 -0.184 RESID 165 (A): -1.980 -0.041 1.231 0.102 -0.580 0.059 RESID 166 (H): -2.369 -0.104 -0.427 -0.527 -1.125 0.076 RESID 167 (I): -1.446 -0.172 0.458 0.701 -0.231 -0.483 RESID 168 (V): 1.496 -0.306 0.371 1.607 -0.324 0.531 RESID 169 (Q): -0.021 -0.082 0.530 0.640 0.005 0.459 RESID 170 (R): -3.443 0.101 -0.693 -1.663 0.134 -0.549 RESID 171 (T): -4.794 0.342 -1.287 -3.645 -0.020 -0.724 RESID 172 (S): -0.811 0.339 -0.855 -0.775 0.633 -0.032 RESID 173 (S): -0.712 0.269 -1.310 -1.809 0.546 -0.082 RESID 174 (N): 0.282 0.027 0.001 0.790 0.006 0.341 RESID 175 (D): 3.426 0.236 -0.353 -0.556 0.838 0.753 RESID 176 (I): -0.680 0.289 -1.132 -1.170 1.774 -0.533 RESID 177 (T): 0.815 -0.122 -0.143 0.774 0.281 -0.235 RESID 178 (L): 4.911 0.037 -1.350 0.262 -1.419 0.516 RESID 179 (R): 6.252 -0.103 -0.112 -0.146 -0.906 0.194 RESID 180 (G): -0.598 ----- -0.377 0.399 ----- -0.350 RESID 181 (I): 0.392 0.022 0.155 0.446 -0.419 0.164 RESID 182 (R): -1.305 0.228 1.134 -0.300 0.954 -0.037 RESID 183 (T): -2.684 0.133 0.107 0.182 0.189 0.264 RESID 184 (G): -3.106 ----- ----- 1.376 ----- -0.088 RESID 185 (P): ----- 0.495 1.443 0.297 0.402 ----- RESID 186 (A): -1.289 0.257 -0.455 -1.289 0.564 -0.197 RESID 187 (G): 0.929 ----- -0.501 -0.481 ----- 0.469 RESID 188 (D): -2.344 -0.336 -0.650 0.501 -3.945 0.234 RESID 189 (D): -5.067 -0.298 1.022 1.781 -1.169 0.074 RESID 190 (N): -1.012 -0.164 0.762 1.068 -0.549 -0.055 RESID 191 (I): -4.484 0.395 1.371 -0.135 -0.509 -0.175 RESID 192 (T): -7.889 -0.044 0.699 -0.772 0.384 -0.133 RESID 193 (L): -0.249 -0.068 0.068 -0.229 0.605 0.234 RESID 194 (T): 0.750 -0.160 0.527 1.378 -1.063 -1.094 RESID 195 (A): -2.280 0.310 -0.247 -0.785 0.124 0.365 RESID 196 (H): -3.826 -0.631 -0.562 1.910 -0.842 -0.247 RESID 197 (L): -1.944 0.333 1.052 0.012 -0.250 -0.233 RESID 198 (L): 1.849 0.222 0.371 -0.316 1.628 -0.106 RESID 199 (M): -2.799 -0.026 0.155 1.218 0.441 0.167 RESID 200 (V): 0.148 0.206 0.055 0.245 0.535 0.019 RESID 201 (G): -1.947 ----- 0.509 -1.285 ----- -0.038 RESID 202 (H): -4.874 0.278 1.362 0.162 -2.317 0.259 RESID 203 (T): -9.035 0.082 ----- -1.215 ----- -0.384 RESID 204 (P): ----- 0.269 -0.899 -1.413 1.333 ----- RESID 205 (A): 5.025 0.047 0.278 0.963 0.146 -0.372 RESID 206 (K): -3.407 -0.119 0.381 0.550 0.489 0.732 RESID 207 (L): -2.793 -0.101 -0.285 -1.755 -1.651 -0.944 RESID 208 (E): -0.117 -0.093 0.390 -0.182 -0.532 -0.776 RESID 209 (R): -1.119 -0.082 -0.573 1.090 -0.257 -0.167 RESID 210 (L): -0.693 -0.026 -0.155 0.387 -0.552 -0.363 RESID 211 (V): 1.889 -0.254 0.193 0.938 0.072 0.044 RESID 212 (A): -0.989 -0.084 1.424 0.292 -0.625 0.223 RESID 213 (E): -2.057 -0.103 1.903 0.013 -0.342 0.224 RESID 214 (L): -1.312 -0.302 -0.152 -0.088 0.724 -0.018 RESID 215 (S): -1.359 -0.373 -1.967 0.477 -0.814 0.013 RESID 216 (L): -3.017 0.143 0.812 -1.293 0.625 -0.548 RESID 217 (Q): 2.631 0.015 ----- -0.799 ----- 0.090 RESID 218 (P): ----- 0.066 0.848 -0.395 0.561 ----- RESID 219 (G): -0.346 ----- -0.848 0.297 ----- 0.772 RESID 220 (V): -3.040 0.002 0.258 -1.543 -0.106 -0.350 RESID 221 (Y): 1.241 0.248 -0.109 -1.592 0.313 -0.167 RESID 222 (A): 0.353 -0.108 0.604 0.331 0.073 -0.175 RESID 223 (V): -0.593 0.017 -0.583 0.286 -1.010 -0.194 RESID 224 (H): -4.460 0.077 -0.439 -1.405 0.082 -0.346 RESID 225 (W): -5.849 0.190 -0.778 -0.360 0.802 0.540 RESID 226 (Y): -4.965 -0.146 0.943 -1.156 -1.277 -0.258 RESID 227 (A): -2.673 -0.278 2.172 1.054 -0.392 1.020 RESID 228 (G): -3.365 ----- 0.651 0.093 ----- -0.551 RESID 229 (E): -2.112 -0.243 -0.628 -0.726 -0.771 -0.216 RESID 230 (H): 0.608 0.095 -0.831 -3.615 -2.954 -0.182 RESID 231 (A): 4.685 -0.204 1.170 0.560 -0.094 0.230 RESID 232 (Q): -0.157 -0.106 -0.096 -0.262 0.830 -0.494 RESID 233 (A): -2.762 -0.434 0.576 1.162 -0.299 -0.476 DATA CS_STAT_INFO N RMS: 2.899 ppm Count: 87 Average Difference: 1.225 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 99 Average Difference: -0.029 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 87 Average Difference: -0.135 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 92 Average Difference: 0.134 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 2.195 ppm Count: 81 Average Difference: 0.048 +/- 2.208 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 87 Average Difference: 0.062 +/- 0.404 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 125.229 -2.039 RESID 142 (E): HA 4.259 4.259 4.503 -0.244 RESID 142 (E): C 176.320 176.320 175.019 1.301 RESID 142 (E): CA 56.900 56.900 55.812 1.088 RESID 142 (E): CB 29.660 29.660 31.695 -2.035 RESID 142 (E): H 8.483 8.483 8.342 0.141 RESID 143 (D): N 120.720 120.720 121.035 -0.315 RESID 143 (D): HA 4.626 4.626 4.764 -0.138 RESID 143 (D): C 176.240 176.240 175.324 0.916 RESID 143 (D): CA 54.510 54.510 54.285 0.225 RESID 143 (D): CB 29.680 29.680 40.886 -11.206 RESID 143 (D): H 8.239 8.239 8.537 -0.298 RESID 144 (E): N 120.380 120.380 120.875 -0.495 RESID 144 (E): HA 4.316 4.316 4.316 -0.000 RESID 144 (E): C 176.720 176.720 176.213 0.507 RESID 144 (E): CA 56.610 56.610 56.737 -0.127 RESID 144 (E): CB 40.990 40.990 28.261 12.729 RESID 144 (E): H 8.246 8.246 7.764 0.482 RESID 145 (G): N 108.670 108.670 108.686 -0.016 RESID 145 (G): C 173.960 173.960 174.005 -0.045 RESID 145 (G): CA 45.170 45.170 45.539 -0.369 RESID 145 (G): H 8.398 8.398 8.347 0.051 RESID 146 (L): N 121.370 121.370 120.077 1.293 RESID 146 (L): HA 4.363 4.363 4.690 -0.327 RESID 146 (L): C 176.740 176.740 175.096 1.644 RESID 146 (L): CA 55.130 55.130 53.614 1.516 RESID 146 (L): CB 43.170 43.170 44.231 -1.061 RESID 146 (L): H 8.114 8.114 7.363 0.751 RESID 147 (Q): N 122.480 122.480 118.354 4.126 RESID 147 (Q): HA 4.888 4.888 4.788 0.100 RESID 147 (Q): CA 52.270 52.270 52.213 0.057 RESID 147 (Q): H 8.937 8.937 8.757 0.180 RESID 148 (P): HA 5.426 5.426 5.263 0.163 RESID 148 (P): C 177.000 177.000 175.603 1.397 RESID 148 (P): CA 61.940 61.940 62.287 -0.347 RESID 148 (P): CB 33.000 33.000 32.027 0.973 RESID 149 (Y): N 119.560 119.560 122.807 -3.247 RESID 149 (Y): HA 5.207 5.207 5.182 0.025 RESID 149 (Y): C 174.460 174.460 174.911 -0.451 RESID 149 (Y): CA 57.590 57.590 56.824 0.766 RESID 149 (Y): CB 44.730 44.730 42.554 2.176 RESID 149 (Y): H 8.879 8.879 9.399 -0.520 RESID 150 (Q): N 117.880 117.880 122.016 -4.136 RESID 150 (Q): HA 5.581 5.581 4.967 0.614 RESID 150 (Q): C 175.600 175.600 175.233 0.367 RESID 150 (Q): CA 54.000 54.000 54.844 -0.844 RESID 150 (Q): CB 32.830 32.830 30.767 2.063 RESID 150 (Q): H 9.360 9.360 9.438 -0.078 RESID 151 (V): N 120.870 120.870 126.528 -5.658 RESID 151 (V): HA 4.899 4.899 4.655 0.244 RESID 151 (V): C 173.760 173.760 174.651 -0.891 RESID 151 (V): CA 61.250 61.250 61.869 -0.619 RESID 151 (V): CB 34.910 34.910 32.623 2.287 RESID 151 (V): H 8.704 8.704 9.336 -0.632 RESID 152 (R): N 127.570 127.570 128.706 -1.136 RESID 152 (R): HA 5.507 5.507 5.417 0.090 RESID 152 (R): C 174.680 174.680 174.592 0.088 RESID 152 (R): CA 54.850 54.850 54.640 0.210 RESID 152 (R): CB 33.540 33.540 31.778 1.762 RESID 152 (R): H 9.281 9.281 9.507 -0.226 RESID 153 (V): N 127.260 127.260 126.340 0.920 RESID 153 (V): HA 4.904 4.904 4.956 -0.052 RESID 153 (V): C 174.410 174.410 173.465 0.945 RESID 153 (V): CA 60.500 60.500 59.615 0.885 RESID 153 (V): CB 35.100 35.100 34.748 0.352 RESID 153 (V): H 9.732 9.732 8.990 0.742 RESID 154 (I): N 127.210 127.210 130.754 -3.544 RESID 154 (I): HA 5.377 5.377 4.990 0.387 RESID 154 (I): C 176.390 176.390 175.574 0.816 RESID 154 (I): CA 60.140 60.140 60.286 -0.146 RESID 154 (I): CB 38.290 38.290 38.134 0.156 RESID 154 (I): H 8.982 8.982 9.098 -0.116 RESID 155 (C): N 122.760 122.760 123.820 -1.060 RESID 155 (C): HA 5.579 5.579 5.619 -0.040 RESID 155 (C): C 171.850 171.850 173.775 -1.925 RESID 155 (C): CA 54.630 54.630 55.770 -1.140 RESID 155 (C): CB 33.500 33.500 31.790 1.710 RESID 155 (C): H 9.438 9.438 9.485 -0.047 RESID 156 (R): N 119.770 119.770 120.666 -0.896 RESID 156 (R): HA 5.079 5.079 5.239 -0.160 RESID 156 (R): CA 54.050 54.050 55.269 -1.219 RESID 156 (R): H 8.521 8.521 8.571 -0.050 RESID 157 (P): HA 4.238 4.238 4.167 0.071 RESID 157 (P): C 180.150 180.150 178.014 2.136 RESID 157 (P): CA 66.520 66.520 65.604 0.916 RESID 157 (P): CB 31.590 31.590 31.712 -0.122 RESID 158 (K): N 115.210 115.210 115.825 -0.615 RESID 158 (K): HA 4.251 4.251 3.979 0.272 RESID 158 (K): C 176.920 176.920 177.316 -0.396 RESID 158 (K): CA 58.360 58.360 58.803 -0.443 RESID 158 (K): CB 31.810 31.810 31.894 -0.084 RESID 158 (K): H 8.496 8.496 8.332 0.164 RESID 159 (A): N 120.170 120.170 122.146 -1.976 RESID 159 (A): HA 4.529 4.529 3.012 1.517 RESID 159 (A): C 177.550 177.550 178.580 -1.030 RESID 159 (A): CA 52.330 52.330 54.108 -1.778 RESID 159 (A): CB 19.280 19.280 18.536 0.744 RESID 159 (A): H 7.910 7.910 7.981 -0.071 RESID 160 (E): N 119.120 119.120 119.856 -0.736 RESID 160 (E): HA 3.550 3.550 3.901 -0.351 RESID 160 (E): C 177.560 177.560 178.600 -1.040 RESID 160 (E): CA 61.120 61.120 59.665 1.455 RESID 160 (E): CB 29.190 29.190 29.183 0.007 RESID 160 (E): H 7.554 7.554 8.058 -0.504 RESID 161 (T): N 111.740 111.740 112.300 -0.560 RESID 161 (T): HA 3.984 3.984 4.016 -0.032 RESID 161 (T): C 176.510 176.510 176.829 -0.319 RESID 161 (T): CA 66.200 66.200 65.974 0.226 RESID 161 (T): CB 68.160 68.160 68.743 -0.583 RESID 161 (T): H 8.284 8.284 7.647 0.637 RESID 162 (Y): N 121.260 121.260 119.207 2.053 RESID 162 (Y): HA 4.423 4.423 4.607 -0.184 RESID 162 (Y): C 178.820 178.820 177.439 1.381 RESID 162 (Y): CA 60.130 60.130 58.859 1.271 RESID 162 (Y): CB 37.730 37.730 37.125 0.605 RESID 162 (Y): H 7.338 7.338 7.295 0.043 RESID 163 (V): N 122.680 122.680 123.692 -1.012 RESID 163 (V): HA 3.542 3.542 4.065 -0.523 RESID 163 (V): C 177.950 177.950 178.134 -0.184 RESID 163 (V): CA 67.230 67.230 66.884 0.346 RESID 163 (V): CB 31.400 31.400 31.650 -0.250 RESID 163 (V): H 8.410 8.410 8.318 0.092 RESID 164 (R): N 118.200 118.200 119.595 -1.395 RESID 164 (R): HA 3.673 3.673 4.101 -0.428 RESID 164 (R): C 177.490 177.490 178.274 -0.784 RESID 164 (R): CA 60.990 60.990 59.455 1.535 RESID 164 (R): CB 30.090 30.090 29.535 0.555 RESID 164 (R): H 8.606 8.606 8.417 0.189 RESID 165 (A): N 118.270 118.270 122.460 -4.190 RESID 165 (A): HA 4.054 4.054 4.100 -0.046 RESID 165 (A): C 180.370 180.370 179.359 1.011 RESID 165 (A): CA 55.150 55.150 54.922 0.228 RESID 165 (A): CB 17.830 17.830 18.060 -0.230 RESID 165 (A): H 7.788 7.788 7.806 -0.018 RESID 166 (H): N 116.930 116.930 119.653 -2.723 RESID 166 (H): HA 4.215 4.215 4.520 -0.305 RESID 166 (H): C 177.160 177.160 177.815 -0.655 RESID 166 (H): CA 59.540 59.540 59.752 -0.212 RESID 166 (H): CB 28.940 28.940 29.870 -0.930 RESID 166 (H): H 8.191 8.191 8.138 0.053 RESID 167 (I): N 118.600 118.600 119.935 -1.335 RESID 167 (I): HA 3.495 3.495 3.610 -0.115 RESID 167 (I): C 178.680 178.680 178.291 0.389 RESID 167 (I): CA 66.610 66.610 65.795 0.815 RESID 167 (I): CB 37.740 37.740 37.857 -0.117 RESID 167 (I): H 8.237 8.237 8.360 -0.123 RESID 168 (V): N 121.960 121.960 121.210 0.750 RESID 168 (V): HA 3.414 3.414 3.622 -0.208 RESID 168 (V): C 178.450 178.450 178.518 -0.068 RESID 168 (V): CA 67.200 67.200 66.578 0.622 RESID 168 (V): CB 31.550 31.550 31.560 -0.010 RESID 168 (V): H 8.589 8.589 7.867 0.722 RESID 169 (Q): N 118.920 118.920 119.180 -0.260 RESID 169 (Q): HA 4.039 4.039 3.961 0.078 RESID 169 (Q): C 179.240 179.240 178.669 0.571 RESID 169 (Q): CA 59.230 59.230 59.337 -0.107 RESID 169 (Q): CB 28.300 28.300 28.430 -0.131 RESID 169 (Q): H 8.228 8.228 8.271 -0.043 RESID 170 (R): N 116.050 116.050 118.910 -2.860 RESID 170 (R): HA 4.258 4.258 4.242 0.016 RESID 170 (R): C 178.030 178.030 178.973 -0.943 RESID 170 (R): CA 56.160 56.160 57.614 -1.454 RESID 170 (R): CB 29.870 29.870 29.791 0.079 RESID 170 (R): H 8.017 8.017 8.452 -0.435 RESID 171 (T): N 108.860 108.860 114.065 -5.205 RESID 171 (T): HA 4.416 4.416 4.042 0.374 RESID 171 (T): C 175.260 175.260 176.938 -1.678 RESID 171 (T): CA 62.930 62.930 66.601 -3.671 RESID 171 (T): CB 68.070 68.070 67.903 0.167 RESID 171 (T): H 7.852 7.852 8.407 -0.555 RESID 172 (S): N 116.840 116.840 119.510 -2.670 RESID 172 (S): HA 4.579 4.579 4.198 0.381 RESID 172 (S): C 175.710 175.710 176.978 -1.268 RESID 172 (S): CA 60.200 60.200 61.895 -1.695 RESID 172 (S): CB 63.300 63.300 62.994 0.306 RESID 172 (S): H 7.637 7.637 8.119 -0.482 RESID 173 (S): N 115.830 115.830 117.017 -1.187 RESID 173 (S): HA 4.537 4.537 4.298 0.239 RESID 173 (S): C 174.410 174.410 175.823 -1.413 RESID 173 (S): CA 58.670 58.670 60.626 -1.956 RESID 173 (S): CB 63.780 63.780 63.526 0.254 RESID 173 (S): H 7.936 7.936 7.909 0.027 RESID 174 (N): N 117.310 117.310 118.354 -1.044 RESID 174 (N): HA 4.743 4.743 4.762 -0.019 RESID 174 (N): C 174.430 174.430 174.815 -0.385 RESID 174 (N): CA 54.000 54.000 52.742 1.258 RESID 174 (N): CB 39.000 39.000 39.455 -0.455 RESID 174 (N): H 8.113 8.113 8.101 0.012 RESID 175 (D): N 116.820 116.820 113.714 3.106 RESID 175 (D): HA 4.444 4.444 4.197 0.247 RESID 175 (D): C 174.880 174.880 174.047 0.833 RESID 175 (D): CA 55.120 55.120 55.756 -0.636 RESID 175 (D): CB 39.600 39.600 38.851 0.749 RESID 175 (D): H 8.358 8.358 8.072 0.286 RESID 176 (I): N 118.960 118.960 118.114 0.846 RESID 176 (I): HA 4.463 4.463 4.669 -0.206 RESID 176 (I): C 174.700 174.700 175.686 -0.986 RESID 176 (I): CA 60.850 60.850 60.184 0.666 RESID 176 (I): CB 40.740 40.740 40.094 0.645 RESID 176 (I): H 7.715 7.715 8.044 -0.329 RESID 177 (T): N 122.480 122.480 123.138 -0.658 RESID 177 (T): HA 4.482 4.482 4.553 -0.071 RESID 177 (T): C 173.040 173.040 173.834 -0.794 RESID 177 (T): CA 62.390 62.390 61.681 0.709 RESID 177 (T): CB 70.320 70.320 70.085 0.234 RESID 177 (T): H 8.773 8.773 9.000 -0.227 RESID 178 (L): N 129.770 129.770 127.745 2.025 RESID 178 (L): HA 4.688 4.688 4.479 0.209 RESID 178 (L): C 175.970 175.970 177.152 -1.182 RESID 178 (L): CA 54.160 54.160 55.692 -1.532 RESID 178 (L): CB 43.050 43.050 42.471 0.579 RESID 178 (L): H 9.067 9.067 8.890 0.177 RESID 179 (R): N 127.920 127.920 124.993 2.927 RESID 179 (R): HA 4.520 4.520 4.417 0.103 RESID 179 (R): C 176.520 176.520 176.525 -0.005 RESID 179 (R): CA 55.810 55.810 56.493 -0.683 RESID 179 (R): CB 30.310 30.310 32.164 -1.854 RESID 179 (R): H 9.187 9.187 9.298 -0.111 RESID 180 (G): N 105.030 105.030 105.815 -0.785 RESID 180 (G): C 171.370 171.370 171.669 -0.299 RESID 180 (G): CA 45.570 45.570 45.109 0.461 RESID 180 (G): H 7.287 7.287 7.671 -0.384 RESID 181 (I): N 120.340 120.340 120.070 0.270 RESID 181 (I): HA 5.115 5.115 4.975 0.140 RESID 181 (I): C 175.000 175.000 174.791 0.209 RESID 181 (I): CA 60.620 60.620 60.479 0.141 RESID 181 (I): CB 40.910 40.910 41.549 -0.639 RESID 181 (I): H 8.495 8.495 8.413 0.082 RESID 182 (R): N 127.700 127.700 129.393 -1.693 RESID 182 (R): HA 4.949 4.949 4.685 0.264 RESID 182 (R): C 175.590 175.590 174.690 0.900 RESID 182 (R): CA 54.060 54.060 55.280 -1.220 RESID 182 (R): CB 33.500 33.500 31.988 1.512 RESID 182 (R): H 8.951 8.951 9.063 -0.112 RESID 183 (T): N 118.880 118.880 121.909 -3.029 RESID 183 (T): HA 5.434 5.434 4.945 0.489 RESID 183 (T): C 174.210 174.210 173.818 0.392 RESID 183 (T): CA 60.840 60.840 60.987 -0.147 RESID 183 (T): CB 70.710 70.710 69.969 0.741 RESID 183 (T): H 8.849 8.849 8.491 0.358 RESID 184 (G): N 112.680 112.680 116.036 -3.356 RESID 184 (G): CA 44.730 44.730 43.193 1.537 RESID 184 (G): H 8.864 8.864 8.060 0.804 RESID 185 (P): HA 4.757 4.757 4.371 0.386 RESID 185 (P): C 177.180 177.180 176.155 1.025 RESID 185 (P): CA 63.250 63.250 63.169 0.081 RESID 185 (P): CB 32.850 32.850 32.056 0.794 RESID 186 (A): N 124.210 124.210 126.495 -2.285 RESID 186 (A): HA 4.544 4.544 4.443 0.101 RESID 186 (A): C 176.500 176.500 176.784 -0.284 RESID 186 (A): CA 51.380 51.380 51.466 -0.086 RESID 186 (A): CB 20.990 20.990 20.511 0.479 RESID 186 (A): H 8.118 8.118 8.749 -0.631 RESID 187 (G): N 107.610 107.610 108.330 -0.720 RESID 187 (G): C 173.770 173.770 174.223 -0.453 RESID 187 (G): CA 44.870 44.870 45.416 -0.546 RESID 187 (G): H 8.182 8.182 7.921 0.261 RESID 188 (D): N 118.800 118.800 121.957 -3.157 RESID 188 (D): HA 4.346 4.346 4.641 -0.295 RESID 188 (D): C 175.140 175.140 176.360 -1.220 RESID 188 (D): CA 55.300 55.300 55.166 0.134 RESID 188 (D): CB 39.470 39.470 42.379 -2.909 RESID 188 (D): H 8.620 8.620 8.597 0.023 RESID 189 (D): N 113.460 113.460 116.701 -3.241 RESID 189 (D): HA 4.514 4.514 4.885 -0.371 RESID 189 (D): C 175.260 175.260 174.306 0.954 RESID 189 (D): CA 55.100 55.100 52.991 2.109 RESID 189 (D): CB 39.710 39.710 41.438 -1.728 RESID 189 (D): H 8.492 8.492 8.641 -0.149 RESID 190 (N): N 115.840 115.840 116.212 -0.372 RESID 190 (N): HA 5.260 5.260 5.429 -0.169 RESID 190 (N): C 174.270 174.270 173.745 0.525 RESID 190 (N): CA 52.780 52.780 51.560 1.220 RESID 190 (N): CB 40.650 40.650 41.196 -0.546 RESID 190 (N): H 7.524 7.524 7.550 -0.026 RESID 191 (I): N 114.380 114.380 119.175 -4.795 RESID 191 (I): HA 4.904 4.904 4.631 0.273 RESID 191 (I): C 174.740 174.740 174.110 0.630 RESID 191 (I): CA 59.940 59.940 60.581 -0.641 RESID 191 (I): CB 41.750 41.750 42.845 -1.095 RESID 191 (I): H 9.056 9.056 9.219 -0.163 RESID 192 (T): N 115.430 115.430 123.113 -7.683 RESID 192 (T): HA 5.296 5.296 5.207 0.089 RESID 192 (T): C 174.220 174.220 174.010 0.210 RESID 192 (T): CA 60.460 60.460 61.480 -1.020 RESID 192 (T): CB 70.330 70.330 69.835 0.495 RESID 192 (T): H 8.871 8.871 8.952 -0.081 RESID 193 (L): N 128.460 128.460 130.240 -1.780 RESID 193 (L): HA 5.154 5.154 5.092 0.062 RESID 193 (L): C 175.570 175.570 176.560 -0.990 RESID 193 (L): CA 53.970 53.970 54.257 -0.287 RESID 193 (L): CB 44.710 44.710 41.974 2.736 RESID 193 (L): H 9.609 9.609 9.288 0.321 RESID 194 (T): N 120.740 120.740 123.096 -2.356 RESID 194 (T): HA 5.274 5.274 4.881 0.393 RESID 194 (T): C 173.430 173.430 173.447 -0.017 RESID 194 (T): CA 61.530 61.530 62.282 -0.752 RESID 194 (T): CB 69.800 69.800 69.038 0.762 RESID 194 (T): H 8.175 8.175 9.322 -1.147 RESID 195 (A): N 129.700 129.700 130.313 -0.613 RESID 195 (A): HA 5.227 5.227 5.039 0.188 RESID 195 (A): C 175.320 175.320 176.170 -0.850 RESID 195 (A): CA 49.700 49.700 50.147 -0.447 RESID 195 (A): CB 20.670 20.670 20.898 -0.228 RESID 195 (A): H 9.633 9.633 9.343 0.290 RESID 196 (H): N 122.930 122.930 125.189 -2.259 RESID 196 (H): HA 4.950 4.950 5.217 -0.267 RESID 196 (H): C 173.450 173.450 174.763 -1.313 RESID 196 (H): CA 55.660 55.660 55.711 -0.051 RESID 196 (H): CB 29.660 29.660 30.215 -0.555 RESID 196 (H): H 8.891 8.891 9.371 -0.480 RESID 197 (L): N 124.650 124.650 124.744 -0.094 RESID 197 (L): HA 5.549 5.549 5.118 0.431 RESID 197 (L): C 176.560 176.560 175.676 0.884 RESID 197 (L): CA 53.270 53.270 53.760 -0.490 RESID 197 (L): CB 45.500 45.500 44.807 0.693 RESID 197 (L): H 9.258 9.258 9.468 -0.210 RESID 198 (L): N 121.810 121.810 121.133 0.677 RESID 198 (L): HA 5.368 5.368 5.215 0.153 RESID 198 (L): C 175.490 175.490 175.241 0.249 RESID 198 (L): CA 54.160 54.160 53.729 0.431 RESID 198 (L): CB 46.130 46.130 44.289 1.841 RESID 198 (L): H 8.975 8.975 9.224 -0.249 RESID 199 (M): N 120.000 120.000 123.046 -3.046 RESID 199 (M): HA 5.050 5.050 5.043 0.007 RESID 199 (M): C 174.660 174.660 174.488 0.172 RESID 199 (M): CA 54.740 54.740 52.816 1.925 RESID 199 (M): CB 37.690 37.690 37.668 0.022 RESID 199 (M): H 9.110 9.110 9.216 -0.106 RESID 200 (V): N 123.600 123.600 126.444 -2.844 RESID 200 (V): HA 4.246 4.246 4.045 0.201 RESID 200 (V): C 176.670 176.670 176.759 -0.089 RESID 200 (V): CA 62.860 62.860 63.623 -0.763 RESID 200 (V): CB 32.230 32.230 30.851 1.379 RESID 200 (V): H 8.613 8.613 8.816 -0.203 RESID 201 (G): N 113.460 113.460 116.170 -2.710 RESID 201 (G): C 173.330 173.330 173.180 0.150 RESID 201 (G): CA 44.910 44.910 45.996 -1.087 RESID 201 (G): H 8.492 8.492 8.651 -0.159 RESID 202 (H): N 116.800 116.800 122.046 -5.246 RESID 202 (H): HA 4.927 4.927 4.715 0.212 RESID 202 (H): C 174.410 174.410 173.590 0.820 RESID 202 (H): CA 55.190 55.190 55.235 -0.045 RESID 202 (H): CB 28.710 28.710 30.516 -1.806 RESID 202 (H): H 8.614 8.614 8.435 0.179 RESID 203 (T): N 113.640 113.640 124.383 -10.743 RESID 203 (T): HA 4.736 4.736 4.641 0.095 RESID 203 (T): CA 58.490 58.490 58.627 -0.137 RESID 203 (T): H 7.996 7.996 8.054 -0.058 RESID 204 (P): HA 3.913 3.913 3.848 0.065 RESID 204 (P): C 177.020 177.020 177.880 -0.860 RESID 204 (P): CA 63.920 63.920 65.444 -1.524 RESID 204 (P): CB 32.910 32.910 31.510 1.400 RESID 205 (A): N 123.720 123.720 119.013 4.707 RESID 205 (A): HA 4.054 4.054 4.009 0.045 RESID 205 (A): C 180.110 180.110 179.781 0.329 RESID 205 (A): CA 55.770 55.770 55.170 0.600 RESID 205 (A): CB 18.500 18.500 18.232 0.268 RESID 205 (A): H 8.051 8.051 8.380 -0.329 RESID 206 (K): N 115.160 115.160 118.292 -3.132 RESID 206 (K): HA 3.891 3.891 4.031 -0.140 RESID 206 (K): C 179.170 179.170 178.845 0.325 RESID 206 (K): CA 59.540 59.540 58.719 0.821 RESID 206 (K): CB 32.900 32.900 32.314 0.586 RESID 206 (K): H 8.194 8.194 7.558 0.636 RESID 207 (L): N 119.280 119.280 121.310 -2.030 RESID 207 (L): HA 3.700 3.700 3.871 -0.171 RESID 207 (L): C 177.750 177.750 177.865 -0.115 RESID 207 (L): CA 56.350 56.350 57.770 -1.420 RESID 207 (L): CB 40.110 40.110 41.607 -1.497 RESID 207 (L): H 6.923 6.923 7.739 -0.816 RESID 208 (E): N 118.550 118.550 119.519 -0.969 RESID 208 (E): HA 3.796 3.796 3.882 -0.086 RESID 208 (E): C 179.530 179.530 178.818 0.712 RESID 208 (E): CA 59.280 59.280 59.741 -0.461 RESID 208 (E): CB 28.820 28.820 29.424 -0.604 RESID 208 (E): H 7.758 7.758 8.595 -0.837 RESID 209 (R): N 118.630 118.630 119.545 -0.915 RESID 209 (R): HA 4.094 4.094 4.040 0.054 RESID 209 (R): C 177.940 177.940 178.751 -0.811 RESID 209 (R): CA 59.010 59.010 58.581 0.429 RESID 209 (R): CB 29.760 29.760 29.502 0.258 RESID 209 (R): H 7.771 7.771 7.978 -0.207 RESID 210 (L): N 120.460 120.460 120.962 -0.502 RESID 210 (L): HA 4.138 4.138 4.191 -0.053 RESID 210 (L): C 178.400 178.400 178.488 -0.088 RESID 210 (L): CA 58.150 58.150 57.791 0.359 RESID 210 (L): CB 41.440 41.440 41.482 -0.042 RESID 210 (L): H 7.228 7.228 7.601 -0.373 RESID 211 (V): N 117.460 117.460 119.267 -1.807 RESID 211 (V): HA 3.494 3.494 3.664 -0.170 RESID 211 (V): C 177.680 177.680 178.155 -0.475 RESID 211 (V): CA 66.920 66.920 66.147 0.773 RESID 211 (V): CB 31.120 31.120 30.555 0.565 RESID 211 (V): H 8.321 8.321 8.122 0.199 RESID 212 (A): N 123.460 123.460 122.589 0.871 RESID 212 (A): HA 4.081 4.081 4.035 0.046 RESID 212 (A): C 180.700 180.700 179.809 0.891 RESID 212 (A): CA 55.200 55.200 55.585 -0.385 RESID 212 (A): CB 17.910 17.910 18.306 -0.396 RESID 212 (A): H 8.009 8.009 8.574 -0.565 RESID 213 (E): N 117.380 117.380 118.822 -1.442 RESID 213 (E): HA 3.971 3.971 4.079 -0.108 RESID 213 (E): C 180.650 180.650 179.052 1.598 RESID 213 (E): CA 59.150 59.150 59.017 0.133 RESID 213 (E): CB 29.600 29.600 29.828 -0.228 RESID 213 (E): H 8.017 8.017 7.863 0.154 RESID 214 (L): N 119.310 119.310 120.053 -0.743 RESID 214 (L): HA 3.932 3.932 4.234 -0.302 RESID 214 (L): C 178.180 178.180 178.738 -0.558 RESID 214 (L): CA 57.630 57.630 57.672 -0.042 RESID 214 (L): CB 42.670 42.670 41.523 1.147 RESID 214 (L): H 8.358 8.358 8.093 0.265 RESID 215 (S): N 111.790 111.790 114.845 -3.055 RESID 215 (S): HA 3.971 3.971 4.396 -0.425 RESID 215 (S): C 174.270 174.270 176.003 -1.733 RESID 215 (S): CA 61.210 61.210 60.983 0.227 RESID 215 (S): CB 63.170 63.170 63.650 -0.480 RESID 215 (S): H 7.987 7.987 8.311 -0.324 RESID 216 (L): N 118.370 118.370 121.530 -3.160 RESID 216 (L): HA 4.324 4.324 4.375 -0.051 RESID 216 (L): C 177.760 177.760 176.571 1.189 RESID 216 (L): CA 54.470 54.470 54.467 0.003 RESID 216 (L): CB 42.580 42.580 42.564 0.016 RESID 216 (L): H 6.947 6.947 7.541 -0.594 RESID 217 (Q): N 120.780 120.780 119.536 1.244 RESID 217 (Q): HA 4.272 4.272 4.332 -0.060 RESID 217 (Q): CA 53.500 53.500 54.440 -0.940 RESID 217 (Q): H 7.409 7.409 7.411 -0.002 RESID 218 (P): HA 4.293 4.293 4.213 0.080 RESID 218 (P): C 177.710 177.710 176.851 0.859 RESID 218 (P): CA 63.530 63.530 63.894 -0.364 RESID 218 (P): CB 31.460 31.460 31.202 0.258 RESID 219 (G): N 110.660 110.660 111.149 -0.489 RESID 219 (G): C 172.680 172.680 173.468 -0.788 RESID 219 (G): CA 45.080 45.080 45.086 -0.006 RESID 219 (G): H 8.732 8.732 8.084 0.648 RESID 220 (V): N 119.020 119.020 122.198 -3.178 RESID 220 (V): HA 3.879 3.879 4.126 -0.247 RESID 220 (V): C 175.700 175.700 175.387 0.313 RESID 220 (V): CA 63.000 63.000 64.041 -1.041 RESID 220 (V): CB 31.620 31.620 32.189 -0.569 RESID 220 (V): H 7.317 7.317 7.690 -0.373 RESID 221 (Y): N 127.780 127.780 127.621 0.159 RESID 221 (Y): HA 4.682 4.682 4.390 0.292 RESID 221 (Y): C 175.600 175.600 175.583 0.017 RESID 221 (Y): CA 58.600 58.600 60.119 -1.519 RESID 221 (Y): CB 39.840 39.840 39.428 0.412 RESID 221 (Y): H 8.954 8.954 9.182 -0.228 RESID 222 (A): N 119.070 119.070 117.949 1.121 RESID 222 (A): HA 4.612 4.612 4.656 -0.044 RESID 222 (A): C 175.320 175.320 174.765 0.555 RESID 222 (A): CA 52.220 52.220 51.750 0.470 RESID 222 (A): CB 22.480 22.480 22.109 0.371 RESID 222 (A): H 7.739 7.739 7.610 0.129 RESID 223 (V): N 118.890 118.890 120.477 -1.587 RESID 223 (V): HA 5.115 5.115 5.170 -0.055 RESID 223 (V): C 173.530 173.530 175.069 -1.539 RESID 223 (V): CA 60.650 60.650 61.530 -0.880 RESID 223 (V): CB 33.960 33.960 35.462 -1.502 RESID 223 (V): H 8.256 8.256 8.681 -0.425 RESID 224 (H): N 122.500 122.500 127.620 -5.120 RESID 224 (H): HA 5.017 5.017 4.919 0.098 RESID 224 (H): C 172.680 172.680 173.467 -0.787 RESID 224 (H): CA 54.340 54.340 54.424 -0.084 RESID 224 (H): CB 33.650 33.650 33.059 0.591 RESID 224 (H): H 8.845 8.845 9.304 -0.459 RESID 225 (W): N 119.250 119.250 124.962 -5.712 RESID 225 (W): HA 5.906 5.906 5.548 0.358 RESID 225 (W): C 173.420 173.420 173.814 -0.394 RESID 225 (W): CA 54.410 54.410 53.982 0.428 RESID 225 (W): CB 32.790 32.790 31.529 1.261 RESID 225 (W): H 8.324 8.324 7.782 0.542 RESID 226 (Y): N 116.780 116.780 120.374 -3.594 RESID 226 (Y): HA 4.605 4.605 4.750 -0.145 RESID 226 (Y): C 174.770 174.770 174.961 -0.191 RESID 226 (Y): CA 56.580 56.580 56.651 -0.071 RESID 226 (Y): CB 41.800 41.800 41.493 0.307 RESID 226 (Y): H 9.155 9.155 9.306 -0.151 RESID 227 (A): N 125.910 125.910 123.927 1.983 RESID 227 (A): HA 4.626 4.626 4.913 -0.287 RESID 227 (A): C 177.920 177.920 176.990 0.930 RESID 227 (A): CA 52.140 52.140 51.309 0.831 RESID 227 (A): CB 20.020 20.020 20.767 -0.747 RESID 227 (A): H 9.100 9.100 8.764 0.336 RESID 228 (G): N 109.640 109.640 113.624 -3.984 RESID 228 (G): C 173.140 173.140 173.547 -0.407 RESID 228 (G): CA 44.940 44.940 45.302 -0.362 RESID 228 (G): H 7.998 7.998 8.583 -0.585 RESID 229 (E): N 118.720 118.720 121.049 -2.329 RESID 229 (E): HA 4.296 4.296 4.311 -0.015 RESID 229 (E): C 176.240 176.240 176.184 0.056 RESID 229 (E): CA 56.200 56.200 55.896 0.304 RESID 229 (E): CB 30.410 30.410 29.280 1.130 RESID 229 (E): H 8.416 8.416 8.439 -0.023 RESID 230 (H): N 118.440 118.440 121.898 -3.458 RESID 230 (H): HA 4.626 4.626 4.588 0.038 RESID 230 (H): C 173.960 173.960 174.642 -0.682 RESID 230 (H): CA 54.960 54.960 54.960 -0.000 RESID 230 (H): CB 29.210 29.210 29.501 -0.291 RESID 230 (H): H 8.360 8.360 7.641 0.719 RESID 231 (A): N 125.560 125.560 130.020 -4.460 RESID 231 (A): HA 4.171 4.171 4.142 0.029 RESID 231 (A): C 177.280 177.280 175.775 1.505 RESID 231 (A): CA 52.510 52.510 51.256 1.254 RESID 231 (A): CB 19.130 19.130 17.798 1.332 RESID 231 (A): H 8.356 8.356 8.860 -0.504 RESID 232 (Q): N 119.610 119.610 122.837 -3.227 RESID 232 (Q): HA 4.226 4.226 4.390 -0.164 RESID 232 (Q): C 175.300 175.300 174.541 0.759 RESID 232 (Q): CA 55.630 55.630 55.266 0.364 RESID 232 (Q): CB 29.410 29.410 29.776 -0.366 RESID 232 (Q): H 8.177 8.177 7.758 0.419 RESID 233 (A): N 125.510 125.510 128.288 -2.778 RESID 233 (A): HA 4.237 4.237 4.844 -0.607 RESID 233 (A): C 176.520 176.520 176.091 0.429 RESID 233 (A): CA 52.480 52.480 52.137 0.343 RESID 233 (A): CB 19.210 19.210 20.414 -1.204 RESID 233 (A): H 8.256 8.256 8.552 -0.296 N HA C CA CB H RESID 143 (D): -0.315 -0.138 0.916 0.225 -11.206 -0.298 RESID 144 (E): -0.495 -0.000 0.507 -0.127 12.729 0.482 RESID 145 (G): -0.016 ----- -0.045 -0.369 ----- 0.051 RESID 146 (L): 1.293 -0.327 1.644 1.516 -1.061 0.751 RESID 147 (Q): 4.126 0.100 ----- 0.057 ----- 0.180 RESID 148 (P): ----- 0.163 1.397 -0.347 0.973 ----- RESID 149 (Y): -3.247 0.025 -0.451 0.766 2.176 -0.520 RESID 150 (Q): -4.136 0.614 0.367 -0.844 2.063 -0.078 RESID 151 (V): -5.658 0.244 -0.891 -0.619 2.287 -0.632 RESID 152 (R): -1.136 0.090 0.088 0.210 1.762 -0.226 RESID 153 (V): 0.920 -0.052 0.945 0.885 0.352 0.742 RESID 154 (I): -3.544 0.387 0.816 -0.146 0.156 -0.116 RESID 155 (C): -1.060 -0.040 -1.925 -1.140 1.710 -0.047 RESID 156 (R): -0.896 -0.160 ----- -1.219 ----- -0.050 RESID 157 (P): ----- 0.071 2.136 0.916 -0.122 ----- RESID 158 (K): -0.615 0.272 -0.396 -0.443 -0.084 0.164 RESID 159 (A): -1.976 1.517 -1.030 -1.778 0.744 -0.071 RESID 160 (E): -0.736 -0.351 -1.040 1.455 0.007 -0.504 RESID 161 (T): -0.560 -0.032 -0.319 0.226 -0.583 0.637 RESID 162 (Y): 2.053 -0.184 1.381 1.271 0.605 0.043 RESID 163 (V): -1.012 -0.523 -0.184 0.346 -0.250 0.092 RESID 164 (R): -1.395 -0.428 -0.784 1.535 0.555 0.189 RESID 165 (A): -4.190 -0.046 1.011 0.228 -0.230 -0.018 RESID 166 (H): -2.723 -0.305 -0.655 -0.212 -0.930 0.053 RESID 167 (I): -1.335 -0.115 0.389 0.815 -0.117 -0.123 RESID 168 (V): 0.750 -0.208 -0.068 0.622 -0.010 0.722 RESID 169 (Q): -0.260 0.078 0.571 -0.107 -0.131 -0.043 RESID 170 (R): -2.860 0.016 -0.943 -1.454 0.079 -0.435 RESID 171 (T): -5.205 0.374 -1.678 -3.671 0.167 -0.555 RESID 172 (S): -2.670 0.381 -1.268 -1.695 0.306 -0.482 RESID 173 (S): -1.187 0.239 -1.413 -1.956 0.254 0.027 RESID 174 (N): -1.044 -0.019 -0.385 1.258 -0.455 0.012 RESID 175 (D): 3.106 0.247 0.833 -0.636 0.749 0.286 RESID 176 (I): 0.846 -0.206 -0.986 0.666 0.645 -0.329 RESID 177 (T): -0.658 -0.071 -0.794 0.709 0.234 -0.227 RESID 178 (L): 2.025 0.209 -1.182 -1.532 0.579 0.177 RESID 179 (R): 2.927 0.103 -0.005 -0.683 -1.854 -0.111 RESID 180 (G): -0.785 ----- -0.299 0.461 ----- -0.384 RESID 181 (I): 0.270 0.140 0.209 0.141 -0.639 0.082 RESID 182 (R): -1.693 0.264 0.900 -1.220 1.512 -0.112 RESID 183 (T): -3.029 0.489 0.392 -0.147 0.741 0.358 RESID 184 (G): -3.356 ----- ----- 1.537 ----- 0.804 RESID 185 (P): ----- 0.386 1.025 0.081 0.794 ----- RESID 186 (A): -2.285 0.101 -0.284 -0.086 0.479 -0.631 RESID 187 (G): -0.720 ----- -0.453 -0.546 ----- 0.261 RESID 188 (D): -3.157 -0.295 -1.220 0.134 -2.909 0.023 RESID 189 (D): -3.241 -0.371 0.954 2.109 -1.728 -0.149 RESID 190 (N): -0.372 -0.169 0.525 1.220 -0.546 -0.026 RESID 191 (I): -4.795 0.273 0.630 -0.641 -1.095 -0.163 RESID 192 (T): -7.683 0.089 0.210 -1.020 0.495 -0.081 RESID 193 (L): -1.780 0.062 -0.990 -0.287 2.736 0.321 RESID 194 (T): -2.356 0.393 -0.017 -0.752 0.762 -1.147 RESID 195 (A): -0.613 0.188 -0.850 -0.447 -0.228 0.290 RESID 196 (H): -2.259 -0.267 -1.313 -0.051 -0.555 -0.480 RESID 197 (L): -0.094 0.431 0.884 -0.490 0.693 -0.210 RESID 198 (L): 0.677 0.153 0.249 0.431 1.841 -0.249 RESID 199 (M): -3.046 0.007 0.172 1.925 0.022 -0.106 RESID 200 (V): -2.844 0.201 -0.089 -0.763 1.379 -0.203 RESID 201 (G): -2.710 ----- 0.150 -1.087 ----- -0.159 RESID 202 (H): -5.246 0.212 0.820 -0.045 -1.806 0.179 RESID 203 (T): -10.743 0.095 ----- -0.137 ----- -0.058 RESID 204 (P): ----- 0.065 -0.860 -1.524 1.400 ----- RESID 205 (A): 4.707 0.045 0.329 0.600 0.268 -0.329 RESID 206 (K): -3.132 -0.140 0.325 0.821 0.586 0.636 RESID 207 (L): -2.030 -0.171 -0.115 -1.420 -1.497 -0.816 RESID 208 (E): -0.969 -0.086 0.712 -0.461 -0.604 -0.837 RESID 209 (R): -0.915 0.054 -0.811 0.429 0.258 -0.207 RESID 210 (L): -0.502 -0.053 -0.088 0.359 -0.042 -0.373 RESID 211 (V): -1.807 -0.170 -0.475 0.773 0.565 0.199 RESID 212 (A): 0.871 0.046 0.891 -0.385 -0.396 -0.565 RESID 213 (E): -1.442 -0.108 1.598 0.133 -0.228 0.154 RESID 214 (L): -0.743 -0.302 -0.558 -0.042 1.147 0.265 RESID 215 (S): -3.055 -0.425 -1.733 0.227 -0.480 -0.324 RESID 216 (L): -3.160 -0.051 1.189 0.003 0.016 -0.594 RESID 217 (Q): 1.244 -0.060 ----- -0.940 ----- -0.002 RESID 218 (P): ----- 0.080 0.859 -0.364 0.258 ----- RESID 219 (G): -0.489 ----- -0.788 -0.006 ----- 0.648 RESID 220 (V): -3.178 -0.247 0.313 -1.041 -0.569 -0.373 RESID 221 (Y): 0.159 0.292 0.017 -1.519 0.412 -0.228 RESID 222 (A): 1.121 -0.044 0.555 0.470 0.371 0.129 RESID 223 (V): -1.587 -0.055 -1.539 -0.880 -1.502 -0.425 RESID 224 (H): -5.120 0.098 -0.787 -0.084 0.591 -0.459 RESID 225 (W): -5.712 0.358 -0.394 0.428 1.261 0.542 RESID 226 (Y): -3.594 -0.145 -0.191 -0.071 0.307 -0.151 RESID 227 (A): 1.983 -0.287 0.930 0.831 -0.747 0.336 RESID 228 (G): -3.984 ----- -0.407 -0.362 ----- -0.585 RESID 229 (E): -2.329 -0.015 0.056 0.304 1.130 -0.023 RESID 230 (H): -3.458 0.038 -0.682 -0.000 -0.291 0.719 RESID 231 (A): -4.460 0.029 1.505 1.254 1.332 -0.504 RESID 232 (Q): -3.227 -0.164 0.759 0.364 -0.366 0.419 RESID 233 (A): -2.778 -0.607 0.429 0.343 -1.204 -0.296 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 87 Average Difference: 1.636 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 99 Average Difference: -0.034 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 87 Average Difference: -0.006 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 92 Average Difference: 0.061 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 2.149 ppm Count: 81 Average Difference: -0.173 +/- 2.156 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 87 Average Difference: 0.058 +/- 0.396 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 123.408 -0.218 RESID 142 (E): HA 4.259 4.259 4.529 -0.270 RESID 142 (E): C 176.320 176.320 175.684 0.636 RESID 142 (E): CA 56.900 56.900 56.193 0.707 RESID 142 (E): CB 29.660 29.660 30.521 -0.861 RESID 142 (E): H 8.483 8.483 8.488 -0.005 RESID 143 (D): N 120.720 120.720 126.898 -6.178 RESID 143 (D): HA 4.626 4.626 4.702 -0.076 RESID 143 (D): C 176.240 176.240 175.463 0.777 RESID 143 (D): CA 54.510 54.510 54.253 0.257 RESID 143 (D): CB 29.680 29.680 40.397 -10.717 RESID 143 (D): H 8.239 8.239 8.823 -0.584 RESID 144 (E): N 120.380 120.380 119.913 0.467 RESID 144 (E): HA 4.316 4.316 4.515 -0.199 RESID 144 (E): C 176.720 176.720 176.467 0.253 RESID 144 (E): CA 56.610 56.610 55.657 0.953 RESID 144 (E): CB 40.990 40.990 31.110 9.880 RESID 144 (E): H 8.246 8.246 7.839 0.407 RESID 145 (G): N 108.670 108.670 107.790 0.880 RESID 145 (G): C 173.960 173.960 173.199 0.761 RESID 145 (G): CA 45.170 45.170 45.273 -0.103 RESID 145 (G): H 8.398 8.398 8.306 0.092 RESID 146 (L): N 121.370 121.370 118.896 2.474 RESID 146 (L): HA 4.363 4.363 5.054 -0.691 RESID 146 (L): C 176.740 176.740 175.976 0.764 RESID 146 (L): CA 55.130 55.130 54.180 0.950 RESID 146 (L): CB 43.170 43.170 45.127 -1.957 RESID 146 (L): H 8.114 8.114 7.542 0.572 RESID 147 (Q): N 122.480 122.480 123.808 -1.328 RESID 147 (Q): HA 4.888 4.888 4.581 0.307 RESID 147 (Q): CA 52.270 52.270 52.388 -0.118 RESID 147 (Q): H 8.937 8.937 8.797 0.140 RESID 148 (P): HA 5.426 5.426 5.007 0.419 RESID 148 (P): C 177.000 177.000 175.437 1.563 RESID 148 (P): CA 61.940 61.940 62.540 -0.600 RESID 148 (P): CB 33.000 33.000 31.102 1.898 RESID 149 (Y): N 119.560 119.560 124.353 -4.793 RESID 149 (Y): HA 5.207 5.207 4.760 0.447 RESID 149 (Y): C 174.460 174.460 175.524 -1.064 RESID 149 (Y): CA 57.590 57.590 57.659 -0.069 RESID 149 (Y): CB 44.730 44.730 40.892 3.838 RESID 149 (Y): H 8.879 8.879 9.290 -0.411 RESID 150 (Q): N 117.880 117.880 119.682 -1.802 RESID 150 (Q): HA 5.581 5.581 5.164 0.417 RESID 150 (Q): C 175.600 175.600 175.207 0.393 RESID 150 (Q): CA 54.000 54.000 54.207 -0.207 RESID 150 (Q): CB 32.830 32.830 30.533 2.297 RESID 150 (Q): H 9.360 9.360 9.576 -0.216 RESID 151 (V): N 120.870 120.870 126.037 -5.167 RESID 151 (V): HA 4.899 4.899 4.758 0.141 RESID 151 (V): C 173.760 173.760 175.062 -1.302 RESID 151 (V): CA 61.250 61.250 61.361 -0.111 RESID 151 (V): CB 34.910 34.910 33.086 1.825 RESID 151 (V): H 8.704 8.704 9.197 -0.493 RESID 152 (R): N 127.570 127.570 128.906 -1.336 RESID 152 (R): HA 5.507 5.507 5.111 0.396 RESID 152 (R): C 174.680 174.680 174.578 0.102 RESID 152 (R): CA 54.850 54.850 53.922 0.928 RESID 152 (R): CB 33.540 33.540 30.190 3.350 RESID 152 (R): H 9.281 9.281 9.424 -0.143 RESID 153 (V): N 127.260 127.260 126.760 0.500 RESID 153 (V): HA 4.904 4.904 4.706 0.198 RESID 153 (V): C 174.410 174.410 173.581 0.829 RESID 153 (V): CA 60.500 60.500 60.277 0.223 RESID 153 (V): CB 35.100 35.100 35.010 0.090 RESID 153 (V): H 9.732 9.732 9.053 0.679 RESID 154 (I): N 127.210 127.210 130.978 -3.768 RESID 154 (I): HA 5.377 5.377 4.930 0.447 RESID 154 (I): C 176.390 176.390 175.395 0.995 RESID 154 (I): CA 60.140 60.140 60.031 0.109 RESID 154 (I): CB 38.290 38.290 38.086 0.204 RESID 154 (I): H 8.982 8.982 9.045 -0.063 RESID 155 (C): N 122.760 122.760 123.899 -1.139 RESID 155 (C): HA 5.579 5.579 5.505 0.074 RESID 155 (C): C 171.850 171.850 173.776 -1.926 RESID 155 (C): CA 54.630 54.630 55.722 -1.092 RESID 155 (C): CB 33.500 33.500 31.630 1.870 RESID 155 (C): H 9.438 9.438 9.445 -0.007 RESID 156 (R): N 119.770 119.770 120.628 -0.858 RESID 156 (R): HA 5.079 5.079 4.926 0.153 RESID 156 (R): CA 54.050 54.050 54.779 -0.729 RESID 156 (R): H 8.521 8.521 8.471 0.050 RESID 157 (P): HA 4.238 4.238 4.152 0.086 RESID 157 (P): C 180.150 180.150 177.619 2.531 RESID 157 (P): CA 66.520 66.520 65.848 0.672 RESID 157 (P): CB 31.590 31.590 31.699 -0.109 RESID 158 (K): N 115.210 115.210 113.939 1.271 RESID 158 (K): HA 4.251 4.251 4.237 0.014 RESID 158 (K): C 176.920 176.920 176.766 0.154 RESID 158 (K): CA 58.360 58.360 57.436 0.924 RESID 158 (K): CB 31.810 31.810 31.736 0.073 RESID 158 (K): H 8.496 8.496 8.431 0.065 RESID 159 (A): N 120.170 120.170 122.618 -2.448 RESID 159 (A): HA 4.529 4.529 3.248 1.281 RESID 159 (A): C 177.550 177.550 178.122 -0.572 RESID 159 (A): CA 52.330 52.330 53.777 -1.447 RESID 159 (A): CB 19.280 19.280 19.077 0.203 RESID 159 (A): H 7.910 7.910 7.822 0.088 RESID 160 (E): N 119.120 119.120 119.334 -0.214 RESID 160 (E): HA 3.550 3.550 3.856 -0.306 RESID 160 (E): C 177.560 177.560 178.349 -0.789 RESID 160 (E): CA 61.120 61.120 59.700 1.420 RESID 160 (E): CB 29.190 29.190 29.173 0.017 RESID 160 (E): H 7.554 7.554 7.973 -0.419 RESID 161 (T): N 111.740 111.740 113.013 -1.273 RESID 161 (T): HA 3.984 3.984 4.006 -0.022 RESID 161 (T): C 176.510 176.510 176.807 -0.297 RESID 161 (T): CA 66.200 66.200 66.057 0.143 RESID 161 (T): CB 68.160 68.160 68.306 -0.146 RESID 161 (T): H 8.284 8.284 8.086 0.198 RESID 162 (Y): N 121.260 121.260 119.223 2.037 RESID 162 (Y): HA 4.423 4.423 4.600 -0.177 RESID 162 (Y): C 178.820 178.820 177.510 1.310 RESID 162 (Y): CA 60.130 60.130 59.060 1.069 RESID 162 (Y): CB 37.730 37.730 37.315 0.415 RESID 162 (Y): H 7.338 7.338 7.157 0.181 RESID 163 (V): N 122.680 122.680 122.716 -0.036 RESID 163 (V): HA 3.542 3.542 3.717 -0.175 RESID 163 (V): C 177.950 177.950 177.858 0.092 RESID 163 (V): CA 67.230 67.230 66.655 0.575 RESID 163 (V): CB 31.400 31.400 31.072 0.328 RESID 163 (V): H 8.410 8.410 8.351 0.059 RESID 164 (R): N 118.200 118.200 120.336 -2.136 RESID 164 (R): HA 3.673 3.673 4.003 -0.330 RESID 164 (R): C 177.490 177.490 178.272 -0.782 RESID 164 (R): CA 60.990 60.990 59.893 1.097 RESID 164 (R): CB 30.090 30.090 30.092 -0.002 RESID 164 (R): H 8.606 8.606 8.602 0.004 RESID 165 (A): N 118.270 118.270 120.802 -2.532 RESID 165 (A): HA 4.054 4.054 4.128 -0.074 RESID 165 (A): C 180.370 180.370 179.543 0.827 RESID 165 (A): CA 55.150 55.150 54.990 0.160 RESID 165 (A): CB 17.830 17.830 18.116 -0.285 RESID 165 (A): H 7.788 7.788 7.702 0.086 RESID 166 (H): N 116.930 116.930 119.229 -2.299 RESID 166 (H): HA 4.215 4.215 4.350 -0.135 RESID 166 (H): C 177.160 177.160 177.665 -0.505 RESID 166 (H): CA 59.540 59.540 59.969 -0.429 RESID 166 (H): CB 28.940 28.940 29.967 -1.027 RESID 166 (H): H 8.191 8.191 8.066 0.125 RESID 167 (I): N 118.600 118.600 120.301 -1.701 RESID 167 (I): HA 3.495 3.495 3.656 -0.161 RESID 167 (I): C 178.680 178.680 178.349 0.331 RESID 167 (I): CA 66.610 66.610 65.799 0.811 RESID 167 (I): CB 37.740 37.740 37.811 -0.071 RESID 167 (I): H 8.237 8.237 8.637 -0.400 RESID 168 (V): N 121.960 121.960 120.953 1.007 RESID 168 (V): HA 3.414 3.414 3.727 -0.313 RESID 168 (V): C 178.450 178.450 178.783 -0.333 RESID 168 (V): CA 67.200 67.200 66.005 1.195 RESID 168 (V): CB 31.550 31.550 30.797 0.753 RESID 168 (V): H 8.589 8.589 8.013 0.576 RESID 169 (Q): N 118.920 118.920 118.854 0.066 RESID 169 (Q): HA 4.039 4.039 3.929 0.110 RESID 169 (Q): C 179.240 179.240 178.776 0.464 RESID 169 (Q): CA 59.230 59.230 59.355 -0.125 RESID 169 (Q): CB 28.300 28.300 28.423 -0.123 RESID 169 (Q): H 8.228 8.228 8.109 0.119 RESID 170 (R): N 116.050 116.050 118.426 -2.376 RESID 170 (R): HA 4.258 4.258 4.078 0.180 RESID 170 (R): C 178.030 178.030 178.821 -0.791 RESID 170 (R): CA 56.160 56.160 58.309 -2.149 RESID 170 (R): CB 29.870 29.870 29.796 0.074 RESID 170 (R): H 8.017 8.017 8.407 -0.390 RESID 171 (T): N 108.860 108.860 113.945 -5.085 RESID 171 (T): HA 4.416 4.416 4.117 0.299 RESID 171 (T): C 175.260 175.260 177.000 -1.740 RESID 171 (T): CA 62.930 62.930 66.486 -3.556 RESID 171 (T): CB 68.070 68.070 67.996 0.075 RESID 171 (T): H 7.852 7.852 8.445 -0.593 RESID 172 (S): N 116.840 116.840 117.754 -0.914 RESID 172 (S): HA 4.579 4.579 4.336 0.243 RESID 172 (S): C 175.710 175.710 175.656 0.054 RESID 172 (S): CA 60.200 60.200 61.151 -0.951 RESID 172 (S): CB 63.300 63.300 63.009 0.291 RESID 172 (S): H 7.637 7.637 8.250 -0.613 RESID 173 (S): N 115.830 115.830 116.017 -0.187 RESID 173 (S): HA 4.537 4.537 4.482 0.055 RESID 173 (S): C 174.410 174.410 174.963 -0.553 RESID 173 (S): CA 58.670 58.670 60.296 -1.626 RESID 173 (S): CB 63.780 63.780 64.177 -0.397 RESID 173 (S): H 7.936 7.936 7.824 0.112 RESID 174 (N): N 117.310 117.310 117.910 -0.600 RESID 174 (N): HA 4.743 4.743 4.841 -0.098 RESID 174 (N): C 174.430 174.430 174.415 0.015 RESID 174 (N): CA 54.000 54.000 52.690 1.310 RESID 174 (N): CB 39.000 39.000 38.807 0.193 RESID 174 (N): H 8.113 8.113 8.193 -0.080 RESID 175 (D): N 116.820 116.820 113.831 2.989 RESID 175 (D): HA 4.444 4.444 4.226 0.218 RESID 175 (D): C 174.880 174.880 173.922 0.958 RESID 175 (D): CA 55.120 55.120 55.810 -0.690 RESID 175 (D): CB 39.600 39.600 39.114 0.486 RESID 175 (D): H 8.358 8.358 8.195 0.162 RESID 176 (I): N 118.960 118.960 117.946 1.014 RESID 176 (I): HA 4.463 4.463 4.590 -0.127 RESID 176 (I): C 174.700 174.700 174.859 -0.159 RESID 176 (I): CA 60.850 60.850 60.266 0.584 RESID 176 (I): CB 40.740 40.740 40.682 0.058 RESID 176 (I): H 7.715 7.715 7.755 -0.040 RESID 177 (T): N 122.480 122.480 121.021 1.459 RESID 177 (T): HA 4.482 4.482 4.621 -0.139 RESID 177 (T): C 173.040 173.040 173.621 -0.581 RESID 177 (T): CA 62.390 62.390 61.179 1.211 RESID 177 (T): CB 70.320 70.320 70.510 -0.190 RESID 177 (T): H 8.773 8.773 9.007 -0.234 RESID 178 (L): N 129.770 129.770 125.160 4.610 RESID 178 (L): HA 4.688 4.688 4.571 0.117 RESID 178 (L): C 175.970 175.970 176.882 -0.912 RESID 178 (L): CA 54.160 54.160 55.192 -1.032 RESID 178 (L): CB 43.050 43.050 42.844 0.206 RESID 178 (L): H 9.067 9.067 8.644 0.423 RESID 179 (R): N 127.920 127.920 124.706 3.214 RESID 179 (R): HA 4.520 4.520 4.613 -0.093 RESID 179 (R): C 176.520 176.520 176.358 0.162 RESID 179 (R): CA 55.810 55.810 56.356 -0.546 RESID 179 (R): CB 30.310 30.310 32.078 -1.768 RESID 179 (R): H 9.187 9.187 9.145 0.042 RESID 180 (G): N 105.030 105.030 105.828 -0.798 RESID 180 (G): C 171.370 171.370 171.692 -0.322 RESID 180 (G): CA 45.570 45.570 45.166 0.404 RESID 180 (G): H 7.287 7.287 7.838 -0.551 RESID 181 (I): N 120.340 120.340 120.276 0.064 RESID 181 (I): HA 5.115 5.115 5.033 0.082 RESID 181 (I): C 175.000 175.000 174.753 0.247 RESID 181 (I): CA 60.620 60.620 60.445 0.175 RESID 181 (I): CB 40.910 40.910 41.355 -0.445 RESID 181 (I): H 8.495 8.495 8.419 0.076 RESID 182 (R): N 127.700 127.700 128.840 -1.140 RESID 182 (R): HA 4.949 4.949 4.824 0.125 RESID 182 (R): C 175.590 175.590 174.348 1.242 RESID 182 (R): CA 54.060 54.060 54.614 -0.554 RESID 182 (R): CB 33.500 33.500 33.770 -0.270 RESID 182 (R): H 8.951 8.951 9.174 -0.223 RESID 183 (T): N 118.880 118.880 118.783 0.097 RESID 183 (T): HA 5.434 5.434 5.232 0.202 RESID 183 (T): C 174.210 174.210 173.565 0.645 RESID 183 (T): CA 60.840 60.840 60.233 0.607 RESID 183 (T): CB 70.710 70.710 70.358 0.353 RESID 183 (T): H 8.849 8.849 8.502 0.347 RESID 184 (G): N 112.680 112.680 113.133 -0.453 RESID 184 (G): CA 44.730 44.730 43.343 1.387 RESID 184 (G): H 8.864 8.864 8.779 0.085 RESID 185 (P): HA 4.757 4.757 4.271 0.486 RESID 185 (P): C 177.180 177.180 176.134 1.046 RESID 185 (P): CA 63.250 63.250 62.892 0.358 RESID 185 (P): CB 32.850 32.850 32.199 0.651 RESID 186 (A): N 124.210 124.210 125.180 -0.970 RESID 186 (A): HA 4.544 4.544 4.365 0.179 RESID 186 (A): C 176.500 176.500 177.129 -0.629 RESID 186 (A): CA 51.380 51.380 51.427 -0.047 RESID 186 (A): CB 20.990 20.990 19.666 1.324 RESID 186 (A): H 8.118 8.118 8.557 -0.439 RESID 187 (G): N 107.610 107.610 107.878 -0.268 RESID 187 (G): C 173.770 173.770 174.900 -1.130 RESID 187 (G): CA 44.870 44.870 45.015 -0.145 RESID 187 (G): H 8.182 8.182 7.818 0.364 RESID 188 (D): N 118.800 118.800 123.288 -4.488 RESID 188 (D): HA 4.346 4.346 4.412 -0.066 RESID 188 (D): C 175.140 175.140 176.079 -0.939 RESID 188 (D): CA 55.300 55.300 56.468 -1.168 RESID 188 (D): CB 39.470 39.470 40.785 -1.315 RESID 188 (D): H 8.620 8.620 8.684 -0.064 RESID 189 (D): N 113.460 113.460 118.014 -4.554 RESID 189 (D): HA 4.514 4.514 4.740 -0.226 RESID 189 (D): C 175.260 175.260 174.214 1.046 RESID 189 (D): CA 55.100 55.100 53.398 1.702 RESID 189 (D): CB 39.710 39.710 41.391 -1.681 RESID 189 (D): H 8.492 8.492 8.463 0.029 RESID 190 (N): N 115.840 115.840 116.765 -0.925 RESID 190 (N): HA 5.260 5.260 5.209 0.051 RESID 190 (N): C 174.270 174.270 173.482 0.788 RESID 190 (N): CA 52.780 52.780 51.844 0.936 RESID 190 (N): CB 40.650 40.650 41.704 -1.054 RESID 190 (N): H 7.524 7.524 7.586 -0.062 RESID 191 (I): N 114.380 114.380 120.509 -6.129 RESID 191 (I): HA 4.904 4.904 4.681 0.223 RESID 191 (I): C 174.740 174.740 173.372 1.368 RESID 191 (I): CA 59.940 59.940 59.644 0.296 RESID 191 (I): CB 41.750 41.750 42.239 -0.489 RESID 191 (I): H 9.056 9.056 9.186 -0.130 RESID 192 (T): N 115.430 115.430 124.524 -9.094 RESID 192 (T): HA 5.296 5.296 5.183 0.113 RESID 192 (T): C 174.220 174.220 173.493 0.727 RESID 192 (T): CA 60.460 60.460 61.110 -0.650 RESID 192 (T): CB 70.330 70.330 70.201 0.129 RESID 192 (T): H 8.871 8.871 8.972 -0.101 RESID 193 (L): N 128.460 128.460 129.245 -0.785 RESID 193 (L): HA 5.154 5.154 5.137 0.017 RESID 193 (L): C 175.570 175.570 176.092 -0.522 RESID 193 (L): CA 53.970 53.970 53.966 0.004 RESID 193 (L): CB 44.710 44.710 43.164 1.546 RESID 193 (L): H 9.609 9.609 9.252 0.357 RESID 194 (T): N 120.740 120.740 122.315 -1.575 RESID 194 (T): HA 5.274 5.274 4.910 0.364 RESID 194 (T): C 173.430 173.430 173.264 0.166 RESID 194 (T): CA 61.530 61.530 61.768 -0.238 RESID 194 (T): CB 69.800 69.800 68.941 0.859 RESID 194 (T): H 8.175 8.175 9.356 -1.181 RESID 195 (A): N 129.700 129.700 130.043 -0.343 RESID 195 (A): HA 5.227 5.227 4.943 0.284 RESID 195 (A): C 175.320 175.320 176.064 -0.744 RESID 195 (A): CA 49.700 49.700 50.366 -0.666 RESID 195 (A): CB 20.670 20.670 20.648 0.021 RESID 195 (A): H 9.633 9.633 9.183 0.450 RESID 196 (H): N 122.930 122.930 125.127 -2.197 RESID 196 (H): HA 4.950 4.950 5.640 -0.690 RESID 196 (H): C 173.450 173.450 174.729 -1.279 RESID 196 (H): CA 55.660 55.660 55.092 0.568 RESID 196 (H): CB 29.660 29.660 30.424 -0.764 RESID 196 (H): H 8.891 8.891 9.368 -0.477 RESID 197 (L): N 124.650 124.650 124.692 -0.042 RESID 197 (L): HA 5.549 5.549 5.157 0.392 RESID 197 (L): C 176.560 176.560 175.232 1.328 RESID 197 (L): CA 53.270 53.270 53.597 -0.327 RESID 197 (L): CB 45.500 45.500 45.739 -0.239 RESID 197 (L): H 9.258 9.258 9.424 -0.166 RESID 198 (L): N 121.810 121.810 121.025 0.785 RESID 198 (L): HA 5.368 5.368 5.223 0.145 RESID 198 (L): C 175.490 175.490 175.474 0.016 RESID 198 (L): CA 54.160 54.160 53.671 0.489 RESID 198 (L): CB 46.130 46.130 43.862 2.268 RESID 198 (L): H 8.975 8.975 9.306 -0.331 RESID 199 (M): N 120.000 120.000 124.009 -4.009 RESID 199 (M): HA 5.050 5.050 5.031 0.019 RESID 199 (M): C 174.660 174.660 174.630 0.030 RESID 199 (M): CA 54.740 54.740 53.829 0.911 RESID 199 (M): CB 37.690 37.690 37.365 0.325 RESID 199 (M): H 9.110 9.110 8.559 0.551 RESID 200 (V): N 123.600 123.600 125.308 -1.708 RESID 200 (V): HA 4.246 4.246 3.896 0.350 RESID 200 (V): C 176.670 176.670 177.325 -0.655 RESID 200 (V): CA 62.860 62.860 64.052 -1.192 RESID 200 (V): CB 32.230 32.230 30.709 1.521 RESID 200 (V): H 8.613 8.613 8.553 0.060 RESID 201 (G): N 113.460 113.460 117.449 -3.989 RESID 201 (G): C 173.330 173.330 173.275 0.055 RESID 201 (G): CA 44.910 44.910 45.926 -1.016 RESID 201 (G): H 8.492 8.492 8.349 0.143 RESID 202 (H): N 116.800 116.800 121.694 -4.894 RESID 202 (H): HA 4.927 4.927 4.918 0.009 RESID 202 (H): C 174.410 174.410 173.226 1.184 RESID 202 (H): CA 55.190 55.190 55.462 -0.273 RESID 202 (H): CB 28.710 28.710 30.548 -1.838 RESID 202 (H): H 8.614 8.614 8.486 0.128 RESID 203 (T): N 113.640 113.640 123.274 -9.634 RESID 203 (T): HA 4.736 4.736 4.556 0.180 RESID 203 (T): CA 58.490 58.490 58.932 -0.442 RESID 203 (T): H 7.996 7.996 8.415 -0.419 RESID 204 (P): HA 3.913 3.913 3.996 -0.083 RESID 204 (P): C 177.020 177.020 177.788 -0.768 RESID 204 (P): CA 63.920 63.920 64.658 -0.738 RESID 204 (P): CB 32.910 32.910 31.804 1.106 RESID 205 (A): N 123.720 123.720 120.855 2.865 RESID 205 (A): HA 4.054 4.054 3.997 0.057 RESID 205 (A): C 180.110 180.110 179.841 0.269 RESID 205 (A): CA 55.770 55.770 55.004 0.766 RESID 205 (A): CB 18.500 18.500 18.320 0.180 RESID 205 (A): H 8.051 8.051 8.318 -0.267 RESID 206 (K): N 115.160 115.160 118.871 -3.711 RESID 206 (K): HA 3.891 3.891 3.946 -0.055 RESID 206 (K): C 179.170 179.170 178.637 0.533 RESID 206 (K): CA 59.540 59.540 59.161 0.379 RESID 206 (K): CB 32.900 32.900 32.209 0.691 RESID 206 (K): H 8.194 8.194 7.479 0.715 RESID 207 (L): N 119.280 119.280 120.369 -1.089 RESID 207 (L): HA 3.700 3.700 3.809 -0.109 RESID 207 (L): C 177.750 177.750 177.868 -0.118 RESID 207 (L): CA 56.350 56.350 57.703 -1.353 RESID 207 (L): CB 40.110 40.110 41.361 -1.251 RESID 207 (L): H 6.923 6.923 7.383 -0.460 RESID 208 (E): N 118.550 118.550 119.109 -0.559 RESID 208 (E): HA 3.796 3.796 3.630 0.166 RESID 208 (E): C 179.530 179.530 178.773 0.757 RESID 208 (E): CA 59.280 59.280 59.756 -0.476 RESID 208 (E): CB 28.820 28.820 29.295 -0.475 RESID 208 (E): H 7.758 7.758 8.385 -0.627 RESID 209 (R): N 118.630 118.630 119.135 -0.505 RESID 209 (R): HA 4.094 4.094 4.014 0.080 RESID 209 (R): C 177.940 177.940 179.165 -1.225 RESID 209 (R): CA 59.010 59.010 59.285 -0.275 RESID 209 (R): CB 29.760 29.760 30.141 -0.381 RESID 209 (R): H 7.771 7.771 7.936 -0.165 RESID 210 (L): N 120.460 120.460 120.310 0.150 RESID 210 (L): HA 4.138 4.138 4.089 0.049 RESID 210 (L): C 178.400 178.400 178.864 -0.464 RESID 210 (L): CA 58.150 58.150 58.090 0.060 RESID 210 (L): CB 41.440 41.440 41.437 0.003 RESID 210 (L): H 7.228 7.228 8.002 -0.774 RESID 211 (V): N 117.460 117.460 120.018 -2.558 RESID 211 (V): HA 3.494 3.494 3.556 -0.062 RESID 211 (V): C 177.680 177.680 177.737 -0.057 RESID 211 (V): CA 66.920 66.920 67.059 -0.139 RESID 211 (V): CB 31.120 31.120 30.966 0.154 RESID 211 (V): H 8.321 8.321 8.324 -0.003 RESID 212 (A): N 123.460 123.460 121.987 1.473 RESID 212 (A): HA 4.081 4.081 4.007 0.074 RESID 212 (A): C 180.700 180.700 179.721 0.979 RESID 212 (A): CA 55.200 55.200 55.553 -0.353 RESID 212 (A): CB 17.910 17.910 18.102 -0.192 RESID 212 (A): H 8.009 8.009 8.416 -0.407 RESID 213 (E): N 117.380 117.380 119.269 -1.889 RESID 213 (E): HA 3.971 3.971 4.141 -0.170 RESID 213 (E): C 180.650 180.650 178.835 1.815 RESID 213 (E): CA 59.150 59.150 58.773 0.378 RESID 213 (E): CB 29.600 29.600 29.688 -0.088 RESID 213 (E): H 8.017 8.017 7.778 0.239 RESID 214 (L): N 119.310 119.310 120.521 -1.211 RESID 214 (L): HA 3.932 3.932 4.244 -0.312 RESID 214 (L): C 178.180 178.180 178.894 -0.714 RESID 214 (L): CA 57.630 57.630 57.823 -0.193 RESID 214 (L): CB 42.670 42.670 41.372 1.298 RESID 214 (L): H 8.358 8.358 8.198 0.160 RESID 215 (S): N 111.790 111.790 114.761 -2.971 RESID 215 (S): HA 3.971 3.971 4.264 -0.293 RESID 215 (S): C 174.270 174.270 176.100 -1.830 RESID 215 (S): CA 61.210 61.210 61.262 -0.052 RESID 215 (S): CB 63.170 63.170 63.471 -0.301 RESID 215 (S): H 7.987 7.987 8.405 -0.418 RESID 216 (L): N 118.370 118.370 120.737 -2.367 RESID 216 (L): HA 4.324 4.324 4.254 0.070 RESID 216 (L): C 177.760 177.760 176.836 0.924 RESID 216 (L): CA 54.470 54.470 55.443 -0.973 RESID 216 (L): CB 42.580 42.580 42.358 0.222 RESID 216 (L): H 6.947 6.947 7.522 -0.575 RESID 217 (Q): N 120.780 120.780 118.567 2.213 RESID 217 (Q): HA 4.272 4.272 4.291 -0.019 RESID 217 (Q): CA 53.500 53.500 53.513 -0.013 RESID 217 (Q): H 7.409 7.409 7.479 -0.070 RESID 218 (P): HA 4.293 4.293 4.231 0.062 RESID 218 (P): C 177.710 177.710 176.898 0.812 RESID 218 (P): CA 63.530 63.530 63.870 -0.340 RESID 218 (P): CB 31.460 31.460 31.147 0.313 RESID 219 (G): N 110.660 110.660 111.161 -0.501 RESID 219 (G): C 172.680 172.680 173.542 -0.862 RESID 219 (G): CA 45.080 45.080 45.351 -0.271 RESID 219 (G): H 8.732 8.732 8.108 0.624 RESID 220 (V): N 119.020 119.020 122.605 -3.585 RESID 220 (V): HA 3.879 3.879 4.083 -0.204 RESID 220 (V): C 175.700 175.700 175.349 0.351 RESID 220 (V): CA 63.000 63.000 64.167 -1.167 RESID 220 (V): CB 31.620 31.620 32.017 -0.398 RESID 220 (V): H 7.317 7.317 7.663 -0.346 RESID 221 (Y): N 127.780 127.780 127.454 0.326 RESID 221 (Y): HA 4.682 4.682 4.397 0.285 RESID 221 (Y): C 175.600 175.600 175.753 -0.153 RESID 221 (Y): CA 58.600 58.600 60.629 -2.029 RESID 221 (Y): CB 39.840 39.840 39.536 0.304 RESID 221 (Y): H 8.954 8.954 9.111 -0.157 RESID 222 (A): N 119.070 119.070 116.687 2.383 RESID 222 (A): HA 4.612 4.612 4.778 -0.166 RESID 222 (A): C 175.320 175.320 174.545 0.775 RESID 222 (A): CA 52.220 52.220 51.512 0.708 RESID 222 (A): CB 22.480 22.480 22.366 0.114 RESID 222 (A): H 7.739 7.739 7.870 -0.131 RESID 223 (V): N 118.890 118.890 121.618 -2.728 RESID 223 (V): HA 5.115 5.115 5.216 -0.101 RESID 223 (V): C 173.530 173.530 174.403 -0.873 RESID 223 (V): CA 60.650 60.650 60.218 0.432 RESID 223 (V): CB 33.960 33.960 34.644 -0.684 RESID 223 (V): H 8.256 8.256 8.518 -0.262 RESID 224 (H): N 122.500 122.500 127.867 -5.367 RESID 224 (H): HA 5.017 5.017 5.125 -0.108 RESID 224 (H): C 172.680 172.680 174.275 -1.595 RESID 224 (H): CA 54.340 54.340 54.112 0.228 RESID 224 (H): CB 33.650 33.650 32.467 1.183 RESID 224 (H): H 8.845 8.845 9.090 -0.245 RESID 225 (W): N 119.250 119.250 122.950 -3.700 RESID 225 (W): HA 5.906 5.906 5.584 0.322 RESID 225 (W): C 173.420 173.420 174.026 -0.606 RESID 225 (W): CA 54.410 54.410 54.606 -0.196 RESID 225 (W): CB 32.790 32.790 31.589 1.201 RESID 225 (W): H 8.324 8.324 8.722 -0.398 RESID 226 (Y): N 116.780 116.780 122.922 -6.142 RESID 226 (Y): HA 4.605 4.605 4.592 0.013 RESID 226 (Y): C 174.770 174.770 174.163 0.607 RESID 226 (Y): CA 56.580 56.580 57.377 -0.797 RESID 226 (Y): CB 41.800 41.800 42.243 -0.443 RESID 226 (Y): H 9.155 9.155 8.810 0.345 RESID 227 (A): N 125.910 125.910 126.128 -0.218 RESID 227 (A): HA 4.626 4.626 4.610 0.016 RESID 227 (A): C 177.920 177.920 176.890 1.030 RESID 227 (A): CA 52.140 52.140 51.411 0.729 RESID 227 (A): CB 20.020 20.020 19.932 0.088 RESID 227 (A): H 9.100 9.100 8.143 0.957 RESID 228 (G): N 109.640 109.640 106.694 2.946 RESID 228 (G): C 173.140 173.140 174.105 -0.965 RESID 228 (G): CA 44.940 44.940 45.425 -0.485 RESID 228 (G): H 7.998 7.998 8.009 -0.011 RESID 229 (E): N 118.720 118.720 124.321 -5.601 RESID 229 (E): HA 4.296 4.296 3.971 0.325 RESID 229 (E): C 176.240 176.240 176.528 -0.288 RESID 229 (E): CA 56.200 56.200 58.768 -2.568 RESID 229 (E): CB 30.410 30.410 30.222 0.188 RESID 229 (E): H 8.416 8.416 8.695 -0.279 RESID 230 (H): N 118.440 118.440 115.000 3.440 RESID 230 (H): HA 4.626 4.626 4.599 0.027 RESID 230 (H): C 173.960 173.960 174.504 -0.544 RESID 230 (H): CA 54.960 54.960 56.515 -1.555 RESID 230 (H): CB 29.210 29.210 31.897 -2.687 RESID 230 (H): H 8.360 8.360 8.137 0.223 RESID 231 (A): N 125.560 125.560 122.177 3.383 RESID 231 (A): HA 4.171 4.171 4.042 0.129 RESID 231 (A): C 177.280 177.280 176.447 0.833 RESID 231 (A): CA 52.510 52.510 52.732 -0.222 RESID 231 (A): CB 19.130 19.130 17.913 1.217 RESID 231 (A): H 8.356 8.356 8.515 -0.159 RESID 232 (Q): N 119.610 119.610 118.752 0.858 RESID 232 (Q): HA 4.226 4.226 4.413 -0.187 RESID 232 (Q): C 175.300 175.300 175.510 -0.210 RESID 232 (Q): CA 55.630 55.630 55.434 0.196 RESID 232 (Q): CB 29.410 29.410 30.258 -0.848 RESID 232 (Q): H 8.177 8.177 8.235 -0.058 RESID 233 (A): N 125.510 125.510 130.281 -4.771 RESID 233 (A): HA 4.237 4.237 4.483 -0.246 RESID 233 (A): C 176.520 176.520 176.910 -0.390 RESID 233 (A): CA 52.480 52.480 51.887 0.593 RESID 233 (A): CB 19.210 19.210 18.063 1.147 RESID 233 (A): H 8.256 8.256 8.534 -0.278 N HA C CA CB H RESID 143 (D): -6.178 -0.076 0.777 0.257 -10.717 -0.584 RESID 144 (E): 0.467 -0.199 0.253 0.953 9.880 0.407 RESID 145 (G): 0.880 ----- 0.761 -0.103 ----- 0.092 RESID 146 (L): 2.474 -0.691 0.764 0.950 -1.957 0.572 RESID 147 (Q): -1.328 0.307 ----- -0.118 ----- 0.140 RESID 148 (P): ----- 0.419 1.563 -0.600 1.898 ----- RESID 149 (Y): -4.793 0.447 -1.064 -0.069 3.838 -0.411 RESID 150 (Q): -1.802 0.417 0.393 -0.207 2.297 -0.216 RESID 151 (V): -5.167 0.141 -1.302 -0.111 1.825 -0.493 RESID 152 (R): -1.336 0.396 0.102 0.928 3.350 -0.143 RESID 153 (V): 0.500 0.198 0.829 0.223 0.090 0.679 RESID 154 (I): -3.768 0.447 0.995 0.109 0.204 -0.063 RESID 155 (C): -1.139 0.074 -1.926 -1.092 1.870 -0.007 RESID 156 (R): -0.858 0.153 ----- -0.729 ----- 0.050 RESID 157 (P): ----- 0.086 2.531 0.672 -0.109 ----- RESID 158 (K): 1.271 0.014 0.154 0.924 0.073 0.065 RESID 159 (A): -2.448 1.281 -0.572 -1.447 0.203 0.088 RESID 160 (E): -0.214 -0.306 -0.789 1.420 0.017 -0.419 RESID 161 (T): -1.273 -0.022 -0.297 0.143 -0.146 0.198 RESID 162 (Y): 2.037 -0.177 1.310 1.069 0.415 0.181 RESID 163 (V): -0.036 -0.175 0.092 0.575 0.328 0.059 RESID 164 (R): -2.136 -0.330 -0.782 1.097 -0.002 0.004 RESID 165 (A): -2.532 -0.074 0.827 0.160 -0.285 0.086 RESID 166 (H): -2.299 -0.135 -0.505 -0.429 -1.027 0.125 RESID 167 (I): -1.701 -0.161 0.331 0.811 -0.071 -0.400 RESID 168 (V): 1.007 -0.313 -0.333 1.195 0.753 0.576 RESID 169 (Q): 0.066 0.110 0.464 -0.125 -0.123 0.119 RESID 170 (R): -2.376 0.180 -0.791 -2.149 0.074 -0.390 RESID 171 (T): -5.085 0.299 -1.740 -3.556 0.075 -0.593 RESID 172 (S): -0.914 0.243 0.054 -0.951 0.291 -0.613 RESID 173 (S): -0.187 0.055 -0.553 -1.626 -0.397 0.112 RESID 174 (N): -0.600 -0.098 0.015 1.310 0.193 -0.080 RESID 175 (D): 2.989 0.218 0.958 -0.690 0.486 0.162 RESID 176 (I): 1.014 -0.127 -0.159 0.584 0.058 -0.040 RESID 177 (T): 1.459 -0.139 -0.581 1.211 -0.190 -0.234 RESID 178 (L): 4.610 0.117 -0.912 -1.032 0.206 0.423 RESID 179 (R): 3.214 -0.093 0.162 -0.546 -1.768 0.042 RESID 180 (G): -0.798 ----- -0.322 0.404 ----- -0.551 RESID 181 (I): 0.064 0.082 0.247 0.175 -0.445 0.076 RESID 182 (R): -1.140 0.125 1.242 -0.554 -0.270 -0.223 RESID 183 (T): 0.097 0.202 0.645 0.607 0.353 0.347 RESID 184 (G): -0.453 ----- ----- 1.387 ----- 0.085 RESID 185 (P): ----- 0.486 1.046 0.358 0.651 ----- RESID 186 (A): -0.970 0.179 -0.629 -0.047 1.324 -0.439 RESID 187 (G): -0.268 ----- -1.130 -0.145 ----- 0.364 RESID 188 (D): -4.488 -0.066 -0.939 -1.168 -1.315 -0.064 RESID 189 (D): -4.554 -0.226 1.046 1.702 -1.681 0.029 RESID 190 (N): -0.925 0.051 0.788 0.936 -1.054 -0.062 RESID 191 (I): -6.129 0.223 1.368 0.296 -0.489 -0.130 RESID 192 (T): -9.094 0.113 0.727 -0.650 0.129 -0.101 RESID 193 (L): -0.785 0.017 -0.522 0.004 1.546 0.357 RESID 194 (T): -1.575 0.364 0.166 -0.238 0.859 -1.181 RESID 195 (A): -0.343 0.284 -0.744 -0.666 0.021 0.450 RESID 196 (H): -2.197 -0.690 -1.279 0.568 -0.764 -0.477 RESID 197 (L): -0.042 0.392 1.328 -0.327 -0.239 -0.166 RESID 198 (L): 0.785 0.145 0.016 0.489 2.268 -0.331 RESID 199 (M): -4.009 0.019 0.030 0.911 0.325 0.551 RESID 200 (V): -1.708 0.350 -0.655 -1.192 1.521 0.060 RESID 201 (G): -3.989 ----- 0.055 -1.016 ----- 0.143 RESID 202 (H): -4.894 0.009 1.184 -0.273 -1.838 0.128 RESID 203 (T): -9.634 0.180 ----- -0.442 ----- -0.419 RESID 204 (P): ----- -0.083 -0.768 -0.738 1.106 ----- RESID 205 (A): 2.865 0.057 0.269 0.766 0.180 -0.267 RESID 206 (K): -3.711 -0.055 0.533 0.379 0.691 0.715 RESID 207 (L): -1.089 -0.109 -0.118 -1.353 -1.251 -0.460 RESID 208 (E): -0.559 0.166 0.757 -0.476 -0.475 -0.627 RESID 209 (R): -0.505 0.080 -1.225 -0.275 -0.381 -0.165 RESID 210 (L): 0.150 0.049 -0.464 0.060 0.003 -0.774 RESID 211 (V): -2.558 -0.062 -0.057 -0.139 0.154 -0.003 RESID 212 (A): 1.473 0.074 0.979 -0.353 -0.192 -0.407 RESID 213 (E): -1.889 -0.170 1.815 0.378 -0.088 0.239 RESID 214 (L): -1.211 -0.312 -0.714 -0.193 1.298 0.160 RESID 215 (S): -2.971 -0.293 -1.830 -0.052 -0.301 -0.418 RESID 216 (L): -2.367 0.070 0.924 -0.973 0.222 -0.575 RESID 217 (Q): 2.213 -0.019 ----- -0.013 ----- -0.070 RESID 218 (P): ----- 0.062 0.812 -0.340 0.313 ----- RESID 219 (G): -0.501 ----- -0.862 -0.271 ----- 0.624 RESID 220 (V): -3.585 -0.204 0.351 -1.167 -0.398 -0.346 RESID 221 (Y): 0.326 0.285 -0.153 -2.029 0.304 -0.157 RESID 222 (A): 2.383 -0.166 0.775 0.708 0.114 -0.131 RESID 223 (V): -2.728 -0.101 -0.873 0.432 -0.684 -0.262 RESID 224 (H): -5.367 -0.108 -1.595 0.228 1.183 -0.245 RESID 225 (W): -3.700 0.322 -0.606 -0.196 1.201 -0.398 RESID 226 (Y): -6.142 0.013 0.607 -0.797 -0.443 0.345 RESID 227 (A): -0.218 0.016 1.030 0.729 0.088 0.957 RESID 228 (G): 2.946 ----- -0.965 -0.485 ----- -0.011 RESID 229 (E): -5.601 0.325 -0.288 -2.568 0.188 -0.279 RESID 230 (H): 3.440 0.027 -0.544 -1.555 -2.687 0.223 RESID 231 (A): 3.383 0.129 0.833 -0.222 1.217 -0.159 RESID 232 (Q): 0.858 -0.187 -0.210 0.196 -0.848 -0.058 RESID 233 (A): -4.771 -0.246 -0.390 0.593 1.147 -0.278 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 87 Average Difference: 1.298 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 99 Average Difference: -0.053 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 87 Average Difference: -0.039 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 92 Average Difference: 0.097 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 1.950 ppm Count: 81 Average Difference: -0.165 +/- 1.955 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 87 Average Difference: 0.056 +/- 0.368 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 127.793 -4.603 RESID 142 (E): HA 4.259 4.259 4.457 -0.198 RESID 142 (E): C 176.320 176.320 175.977 0.343 RESID 142 (E): CA 56.900 56.900 54.840 2.060 RESID 142 (E): CB 29.660 29.660 27.803 1.857 RESID 142 (E): H 8.483 8.483 9.578 -1.095 RESID 143 (D): N 120.720 120.720 119.167 1.553 RESID 143 (D): HA 4.626 4.626 4.295 0.331 RESID 143 (D): C 176.240 176.240 175.481 0.759 RESID 143 (D): CA 54.510 54.510 55.504 -0.994 RESID 143 (D): CB 29.680 29.680 40.258 -10.578 RESID 143 (D): H 8.239 8.239 8.165 0.074 RESID 144 (E): N 120.380 120.380 118.621 1.759 RESID 144 (E): HA 4.316 4.316 4.351 -0.035 RESID 144 (E): C 176.720 176.720 176.354 0.366 RESID 144 (E): CA 56.610 56.610 56.654 -0.044 RESID 144 (E): CB 40.990 40.990 28.674 12.316 RESID 144 (E): H 8.246 8.246 8.512 -0.266 RESID 145 (G): N 108.670 108.670 108.762 -0.092 RESID 145 (G): C 173.960 173.960 174.246 -0.286 RESID 145 (G): CA 45.170 45.170 45.395 -0.225 RESID 145 (G): H 8.398 8.398 8.268 0.129 RESID 146 (L): N 121.370 121.370 122.377 -1.007 RESID 146 (L): HA 4.363 4.363 4.549 -0.186 RESID 146 (L): C 176.740 176.740 176.090 0.650 RESID 146 (L): CA 55.130 55.130 54.837 0.293 RESID 146 (L): CB 43.170 43.170 42.626 0.544 RESID 146 (L): H 8.114 8.114 7.382 0.732 RESID 147 (Q): N 122.480 122.480 121.980 0.500 RESID 147 (Q): HA 4.888 4.888 4.407 0.481 RESID 147 (Q): CA 52.270 52.270 53.124 -0.854 RESID 147 (Q): H 8.937 8.937 8.623 0.314 RESID 148 (P): HA 5.426 5.426 4.964 0.462 RESID 148 (P): C 177.000 177.000 175.884 1.116 RESID 148 (P): CA 61.940 61.940 62.317 -0.377 RESID 148 (P): CB 33.000 33.000 32.190 0.810 RESID 149 (Y): N 119.560 119.560 122.283 -2.723 RESID 149 (Y): HA 5.207 5.207 5.188 0.019 RESID 149 (Y): C 174.460 174.460 174.586 -0.126 RESID 149 (Y): CA 57.590 57.590 57.044 0.546 RESID 149 (Y): CB 44.730 44.730 43.647 1.083 RESID 149 (Y): H 8.879 8.879 9.441 -0.562 RESID 150 (Q): N 117.880 117.880 118.827 -0.947 RESID 150 (Q): HA 5.581 5.581 5.373 0.208 RESID 150 (Q): C 175.600 175.600 174.649 0.951 RESID 150 (Q): CA 54.000 54.000 55.085 -1.085 RESID 150 (Q): CB 32.830 32.830 32.999 -0.169 RESID 150 (Q): H 9.360 9.360 9.574 -0.214 RESID 151 (V): N 120.870 120.870 123.952 -3.082 RESID 151 (V): HA 4.899 4.899 4.781 0.118 RESID 151 (V): C 173.760 173.760 174.084 -0.324 RESID 151 (V): CA 61.250 61.250 61.721 -0.471 RESID 151 (V): CB 34.910 34.910 33.877 1.032 RESID 151 (V): H 8.704 8.704 9.338 -0.634 RESID 152 (R): N 127.570 127.570 127.354 0.216 RESID 152 (R): HA 5.507 5.507 5.766 -0.259 RESID 152 (R): C 174.680 174.680 174.185 0.495 RESID 152 (R): CA 54.850 54.850 53.513 1.337 RESID 152 (R): CB 33.540 33.540 33.671 -0.131 RESID 152 (R): H 9.281 9.281 9.516 -0.235 RESID 153 (V): N 127.260 127.260 124.546 2.714 RESID 153 (V): HA 4.904 4.904 4.867 0.037 RESID 153 (V): C 174.410 174.410 173.426 0.984 RESID 153 (V): CA 60.500 60.500 59.660 0.841 RESID 153 (V): CB 35.100 35.100 35.231 -0.131 RESID 153 (V): H 9.732 9.732 8.921 0.811 RESID 154 (I): N 127.210 127.210 129.569 -2.359 RESID 154 (I): HA 5.377 5.377 4.959 0.418 RESID 154 (I): C 176.390 176.390 175.642 0.748 RESID 154 (I): CA 60.140 60.140 60.480 -0.340 RESID 154 (I): CB 38.290 38.290 38.275 0.015 RESID 154 (I): H 8.982 8.982 9.193 -0.211 RESID 155 (C): N 122.760 122.760 123.949 -1.189 RESID 155 (C): HA 5.579 5.579 5.543 0.036 RESID 155 (C): C 171.850 171.850 174.014 -2.164 RESID 155 (C): CA 54.630 54.630 55.640 -1.010 RESID 155 (C): CB 33.500 33.500 31.558 1.942 RESID 155 (C): H 9.438 9.438 9.331 0.107 RESID 156 (R): N 119.770 119.770 120.646 -0.876 RESID 156 (R): HA 5.079 5.079 4.872 0.207 RESID 156 (R): CA 54.050 54.050 54.920 -0.870 RESID 156 (R): H 8.521 8.521 8.505 0.016 RESID 157 (P): HA 4.238 4.238 4.153 0.085 RESID 157 (P): C 180.150 180.150 177.991 2.159 RESID 157 (P): CA 66.520 66.520 66.012 0.508 RESID 157 (P): CB 31.590 31.590 31.715 -0.125 RESID 158 (K): N 115.210 115.210 114.256 0.954 RESID 158 (K): HA 4.251 4.251 4.141 0.110 RESID 158 (K): C 176.920 176.920 177.427 -0.507 RESID 158 (K): CA 58.360 58.360 58.407 -0.047 RESID 158 (K): CB 31.810 31.810 31.893 -0.083 RESID 158 (K): H 8.496 8.496 8.446 0.050 RESID 159 (A): N 120.170 120.170 122.594 -2.424 RESID 159 (A): HA 4.529 4.529 3.404 1.125 RESID 159 (A): C 177.550 177.550 178.455 -0.905 RESID 159 (A): CA 52.330 52.330 54.214 -1.884 RESID 159 (A): CB 19.280 19.280 18.444 0.836 RESID 159 (A): H 7.910 7.910 7.763 0.147 RESID 160 (E): N 119.120 119.120 120.077 -0.957 RESID 160 (E): HA 3.550 3.550 3.849 -0.299 RESID 160 (E): C 177.560 177.560 178.441 -0.881 RESID 160 (E): CA 61.120 61.120 59.645 1.475 RESID 160 (E): CB 29.190 29.190 28.788 0.402 RESID 160 (E): H 7.554 7.554 7.921 -0.367 RESID 161 (T): N 111.740 111.740 114.714 -2.974 RESID 161 (T): HA 3.984 3.984 4.053 -0.069 RESID 161 (T): C 176.510 176.510 177.099 -0.589 RESID 161 (T): CA 66.200 66.200 66.639 -0.439 RESID 161 (T): CB 68.160 68.160 68.705 -0.545 RESID 161 (T): H 8.284 8.284 7.902 0.382 RESID 162 (Y): N 121.260 121.260 119.837 1.423 RESID 162 (Y): HA 4.423 4.423 4.632 -0.209 RESID 162 (Y): C 178.820 178.820 177.308 1.512 RESID 162 (Y): CA 60.130 60.130 59.283 0.847 RESID 162 (Y): CB 37.730 37.730 37.099 0.631 RESID 162 (Y): H 7.338 7.338 7.502 -0.164 RESID 163 (V): N 122.680 122.680 123.124 -0.444 RESID 163 (V): HA 3.542 3.542 3.609 -0.067 RESID 163 (V): C 177.950 177.950 177.914 0.036 RESID 163 (V): CA 67.230 67.230 67.110 0.120 RESID 163 (V): CB 31.400 31.400 31.527 -0.127 RESID 163 (V): H 8.410 8.410 8.293 0.117 RESID 164 (R): N 118.200 118.200 119.783 -1.583 RESID 164 (R): HA 3.673 3.673 4.002 -0.329 RESID 164 (R): C 177.490 177.490 178.159 -0.669 RESID 164 (R): CA 60.990 60.990 59.837 1.153 RESID 164 (R): CB 30.090 30.090 30.115 -0.025 RESID 164 (R): H 8.606 8.606 8.713 -0.107 RESID 165 (A): N 118.270 118.270 120.683 -2.413 RESID 165 (A): HA 4.054 4.054 4.156 -0.102 RESID 165 (A): C 180.370 180.370 179.520 0.850 RESID 165 (A): CA 55.150 55.150 54.908 0.242 RESID 165 (A): CB 17.830 17.830 18.173 -0.343 RESID 165 (A): H 7.788 7.788 7.798 -0.010 RESID 166 (H): N 116.930 116.930 119.517 -2.587 RESID 166 (H): HA 4.215 4.215 4.341 -0.126 RESID 166 (H): C 177.160 177.160 177.667 -0.507 RESID 166 (H): CA 59.540 59.540 60.080 -0.540 RESID 166 (H): CB 28.940 28.940 30.067 -1.127 RESID 166 (H): H 8.191 8.191 8.227 -0.036 RESID 167 (I): N 118.600 118.600 120.088 -1.488 RESID 167 (I): HA 3.495 3.495 3.612 -0.117 RESID 167 (I): C 178.680 178.680 178.049 0.631 RESID 167 (I): CA 66.610 66.610 65.991 0.619 RESID 167 (I): CB 37.740 37.740 37.840 -0.100 RESID 167 (I): H 8.237 8.237 8.669 -0.432 RESID 168 (V): N 121.960 121.960 121.148 0.812 RESID 168 (V): HA 3.414 3.414 3.639 -0.225 RESID 168 (V): C 178.450 178.450 178.700 -0.250 RESID 168 (V): CA 67.200 67.200 66.497 0.703 RESID 168 (V): CB 31.550 31.550 31.529 0.021 RESID 168 (V): H 8.589 8.589 7.913 0.676 RESID 169 (Q): N 118.920 118.920 119.293 -0.373 RESID 169 (Q): HA 4.039 4.039 4.115 -0.076 RESID 169 (Q): C 179.240 179.240 178.936 0.304 RESID 169 (Q): CA 59.230 59.230 58.683 0.547 RESID 169 (Q): CB 28.300 28.300 28.599 -0.299 RESID 169 (Q): H 8.228 8.228 8.036 0.192 RESID 170 (R): N 116.050 116.050 119.489 -3.439 RESID 170 (R): HA 4.258 4.258 4.054 0.204 RESID 170 (R): C 178.030 178.030 178.829 -0.799 RESID 170 (R): CA 56.160 56.160 58.442 -2.282 RESID 170 (R): CB 29.870 29.870 29.751 0.119 RESID 170 (R): H 8.017 8.017 8.519 -0.502 RESID 171 (T): N 108.860 108.860 113.172 -4.312 RESID 171 (T): HA 4.416 4.416 4.032 0.384 RESID 171 (T): C 175.260 175.260 176.880 -1.620 RESID 171 (T): CA 62.930 62.930 66.759 -3.829 RESID 171 (T): CB 68.070 68.070 68.135 -0.065 RESID 171 (T): H 7.852 7.852 8.496 -0.644 RESID 172 (S): N 116.840 116.840 117.117 -0.277 RESID 172 (S): HA 4.579 4.579 4.291 0.288 RESID 172 (S): C 175.710 175.710 176.130 -0.420 RESID 172 (S): CA 60.200 60.200 61.392 -1.192 RESID 172 (S): CB 63.300 63.300 62.590 0.710 RESID 172 (S): H 7.637 7.637 8.201 -0.564 RESID 173 (S): N 115.830 115.830 116.993 -1.163 RESID 173 (S): HA 4.537 4.537 4.481 0.056 RESID 173 (S): C 174.410 174.410 175.380 -0.970 RESID 173 (S): CA 58.670 58.670 59.820 -1.150 RESID 173 (S): CB 63.780 63.780 64.136 -0.356 RESID 173 (S): H 7.936 7.936 7.577 0.359 RESID 174 (N): N 117.310 117.310 118.432 -1.122 RESID 174 (N): HA 4.743 4.743 4.710 0.033 RESID 174 (N): C 174.430 174.430 174.320 0.110 RESID 174 (N): CA 54.000 54.000 53.639 0.361 RESID 174 (N): CB 39.000 39.000 38.783 0.217 RESID 174 (N): H 8.113 8.113 8.253 -0.140 RESID 175 (D): N 116.820 116.820 114.224 2.596 RESID 175 (D): HA 4.444 4.444 4.286 0.158 RESID 175 (D): C 174.880 174.880 174.118 0.762 RESID 175 (D): CA 55.120 55.120 55.580 -0.460 RESID 175 (D): CB 39.600 39.600 39.003 0.597 RESID 175 (D): H 8.358 8.358 7.946 0.412 RESID 176 (I): N 118.960 118.960 117.553 1.407 RESID 176 (I): HA 4.463 4.463 4.668 -0.205 RESID 176 (I): C 174.700 174.700 175.098 -0.398 RESID 176 (I): CA 60.850 60.850 60.349 0.500 RESID 176 (I): CB 40.740 40.740 40.586 0.154 RESID 176 (I): H 7.715 7.715 8.231 -0.516 RESID 177 (T): N 122.480 122.480 121.698 0.782 RESID 177 (T): HA 4.482 4.482 4.599 -0.117 RESID 177 (T): C 173.040 173.040 173.056 -0.016 RESID 177 (T): CA 62.390 62.390 61.257 1.133 RESID 177 (T): CB 70.320 70.320 70.424 -0.104 RESID 177 (T): H 8.773 8.773 9.157 -0.384 RESID 178 (L): N 129.770 129.770 125.588 4.182 RESID 178 (L): HA 4.688 4.688 4.872 -0.184 RESID 178 (L): C 175.970 175.970 177.528 -1.558 RESID 178 (L): CA 54.160 54.160 54.710 -0.550 RESID 178 (L): CB 43.050 43.050 43.619 -0.569 RESID 178 (L): H 9.067 9.067 8.569 0.498 RESID 179 (R): N 127.920 127.920 122.192 5.728 RESID 179 (R): HA 4.520 4.520 4.671 -0.151 RESID 179 (R): C 176.520 176.520 176.017 0.503 RESID 179 (R): CA 55.810 55.810 55.012 0.798 RESID 179 (R): CB 30.310 30.310 31.568 -1.258 RESID 179 (R): H 9.187 9.187 9.142 0.045 RESID 180 (G): N 105.030 105.030 107.618 -2.588 RESID 180 (G): C 171.370 171.370 171.744 -0.374 RESID 180 (G): CA 45.570 45.570 45.128 0.442 RESID 180 (G): H 7.287 7.287 7.589 -0.302 RESID 181 (I): N 120.340 120.340 120.376 -0.036 RESID 181 (I): HA 5.115 5.115 5.128 -0.013 RESID 181 (I): C 175.000 175.000 175.663 -0.663 RESID 181 (I): CA 60.620 60.620 60.335 0.285 RESID 181 (I): CB 40.910 40.910 41.282 -0.372 RESID 181 (I): H 8.495 8.495 8.548 -0.053 RESID 182 (R): N 127.700 127.700 127.575 0.125 RESID 182 (R): HA 4.949 4.949 4.922 0.027 RESID 182 (R): C 175.590 175.590 174.535 1.055 RESID 182 (R): CA 54.060 54.060 54.318 -0.258 RESID 182 (R): CB 33.500 33.500 34.255 -0.755 RESID 182 (R): H 8.951 8.951 9.222 -0.271 RESID 183 (T): N 118.880 118.880 116.671 2.209 RESID 183 (T): HA 5.434 5.434 5.416 0.018 RESID 183 (T): C 174.210 174.210 173.413 0.797 RESID 183 (T): CA 60.840 60.840 60.754 0.086 RESID 183 (T): CB 70.710 70.710 70.818 -0.108 RESID 183 (T): H 8.849 8.849 8.348 0.501 RESID 184 (G): N 112.680 112.680 113.390 -0.710 RESID 184 (G): CA 44.730 44.730 43.501 1.229 RESID 184 (G): H 8.864 8.864 8.839 0.025 RESID 185 (P): HA 4.757 4.757 4.260 0.497 RESID 185 (P): C 177.180 177.180 176.226 0.954 RESID 185 (P): CA 63.250 63.250 63.555 -0.305 RESID 185 (P): CB 32.850 32.850 31.693 1.157 RESID 186 (A): N 124.210 124.210 127.769 -3.559 RESID 186 (A): HA 4.544 4.544 4.386 0.158 RESID 186 (A): C 176.500 176.500 176.914 -0.414 RESID 186 (A): CA 51.380 51.380 52.048 -0.668 RESID 186 (A): CB 20.990 20.990 19.949 1.041 RESID 186 (A): H 8.118 8.118 8.555 -0.437 RESID 187 (G): N 107.610 107.610 107.243 0.367 RESID 187 (G): C 173.770 173.770 173.917 -0.147 RESID 187 (G): CA 44.870 44.870 45.446 -0.576 RESID 187 (G): H 8.182 8.182 7.806 0.376 RESID 188 (D): N 118.800 118.800 121.309 -2.509 RESID 188 (D): HA 4.346 4.346 4.716 -0.370 RESID 188 (D): C 175.140 175.140 175.670 -0.530 RESID 188 (D): CA 55.300 55.300 55.013 0.287 RESID 188 (D): CB 39.470 39.470 43.516 -4.046 RESID 188 (D): H 8.620 8.620 8.594 0.026 RESID 189 (D): N 113.460 113.460 119.403 -5.943 RESID 189 (D): HA 4.514 4.514 4.934 -0.420 RESID 189 (D): C 175.260 175.260 174.283 0.977 RESID 189 (D): CA 55.100 55.100 53.072 2.029 RESID 189 (D): CB 39.710 39.710 41.363 -1.653 RESID 189 (D): H 8.492 8.492 8.608 -0.116 RESID 190 (N): N 115.840 115.840 117.303 -1.463 RESID 190 (N): HA 5.260 5.260 5.478 -0.218 RESID 190 (N): C 174.270 174.270 173.424 0.846 RESID 190 (N): CA 52.780 52.780 51.681 1.099 RESID 190 (N): CB 40.650 40.650 40.946 -0.296 RESID 190 (N): H 7.524 7.524 7.626 -0.102 RESID 191 (I): N 114.380 114.380 119.168 -4.788 RESID 191 (I): HA 4.904 4.904 4.565 0.339 RESID 191 (I): C 174.740 174.740 173.175 1.565 RESID 191 (I): CA 59.940 59.940 60.131 -0.191 RESID 191 (I): CB 41.750 41.750 42.127 -0.377 RESID 191 (I): H 9.056 9.056 9.074 -0.018 RESID 192 (T): N 115.430 115.430 123.312 -7.882 RESID 192 (T): HA 5.296 5.296 5.132 0.164 RESID 192 (T): C 174.220 174.220 173.147 1.073 RESID 192 (T): CA 60.460 60.460 60.229 0.231 RESID 192 (T): CB 70.330 70.330 69.857 0.473 RESID 192 (T): H 8.871 8.871 8.937 -0.066 RESID 193 (L): N 128.460 128.460 130.131 -1.671 RESID 193 (L): HA 5.154 5.154 4.916 0.238 RESID 193 (L): C 175.570 175.570 175.833 -0.263 RESID 193 (L): CA 53.970 53.970 54.174 -0.204 RESID 193 (L): CB 44.710 44.710 43.526 1.185 RESID 193 (L): H 9.609 9.609 9.247 0.362 RESID 194 (T): N 120.740 120.740 122.410 -1.670 RESID 194 (T): HA 5.274 5.274 4.908 0.366 RESID 194 (T): C 173.430 173.430 173.019 0.411 RESID 194 (T): CA 61.530 61.530 61.680 -0.150 RESID 194 (T): CB 69.800 69.800 69.605 0.195 RESID 194 (T): H 8.175 8.175 9.360 -1.185 RESID 195 (A): N 129.700 129.700 130.196 -0.496 RESID 195 (A): HA 5.227 5.227 5.161 0.066 RESID 195 (A): C 175.320 175.320 176.035 -0.715 RESID 195 (A): CA 49.700 49.700 49.908 -0.208 RESID 195 (A): CB 20.670 20.670 21.247 -0.577 RESID 195 (A): H 9.633 9.633 9.304 0.329 RESID 196 (H): N 122.930 122.930 123.592 -0.662 RESID 196 (H): HA 4.950 4.950 5.132 -0.182 RESID 196 (H): C 173.450 173.450 174.753 -1.303 RESID 196 (H): CA 55.660 55.660 56.005 -0.345 RESID 196 (H): CB 29.660 29.660 30.808 -1.148 RESID 196 (H): H 8.891 8.891 9.291 -0.400 RESID 197 (L): N 124.650 124.650 124.080 0.570 RESID 197 (L): HA 5.549 5.549 5.297 0.252 RESID 197 (L): C 176.560 176.560 175.319 1.241 RESID 197 (L): CA 53.270 53.270 53.686 -0.416 RESID 197 (L): CB 45.500 45.500 46.392 -0.891 RESID 197 (L): H 9.258 9.258 9.511 -0.253 RESID 198 (L): N 121.810 121.810 120.514 1.296 RESID 198 (L): HA 5.368 5.368 5.117 0.251 RESID 198 (L): C 175.490 175.490 175.044 0.446 RESID 198 (L): CA 54.160 54.160 53.844 0.316 RESID 198 (L): CB 46.130 46.130 45.037 1.093 RESID 198 (L): H 8.975 8.975 9.304 -0.329 RESID 199 (M): N 120.000 120.000 124.095 -4.095 RESID 199 (M): HA 5.050 5.050 5.099 -0.049 RESID 199 (M): C 174.660 174.660 174.700 -0.040 RESID 199 (M): CA 54.740 54.740 54.103 0.637 RESID 199 (M): CB 37.690 37.690 36.251 1.439 RESID 199 (M): H 9.110 9.110 9.128 -0.018 RESID 200 (V): N 123.600 123.600 126.397 -2.797 RESID 200 (V): HA 4.246 4.246 4.076 0.170 RESID 200 (V): C 176.670 176.670 177.126 -0.456 RESID 200 (V): CA 62.860 62.860 63.579 -0.719 RESID 200 (V): CB 32.230 32.230 30.703 1.528 RESID 200 (V): H 8.613 8.613 8.732 -0.119 RESID 201 (G): N 113.460 113.460 116.680 -3.220 RESID 201 (G): C 173.330 173.330 174.032 -0.702 RESID 201 (G): CA 44.910 44.910 45.326 -0.416 RESID 201 (G): H 8.492 8.492 8.806 -0.314 RESID 202 (H): N 116.800 116.800 120.146 -3.346 RESID 202 (H): HA 4.927 4.927 4.181 0.746 RESID 202 (H): C 174.410 174.410 173.597 0.813 RESID 202 (H): CA 55.190 55.190 56.275 -1.085 RESID 202 (H): CB 28.710 28.710 28.750 -0.040 RESID 202 (H): H 8.614 8.614 8.106 0.508 RESID 203 (T): N 113.640 113.640 122.881 -9.241 RESID 203 (T): HA 4.736 4.736 4.573 0.163 RESID 203 (T): CA 58.490 58.490 59.564 -1.074 RESID 203 (T): H 7.996 7.996 7.802 0.194 RESID 204 (P): HA 3.913 3.913 3.882 0.031 RESID 204 (P): C 177.020 177.020 177.995 -0.975 RESID 204 (P): CA 63.920 63.920 65.698 -1.778 RESID 204 (P): CB 32.910 32.910 31.750 1.160 RESID 205 (A): N 123.720 123.720 118.341 5.379 RESID 205 (A): HA 4.054 4.054 3.994 0.060 RESID 205 (A): C 180.110 180.110 179.808 0.302 RESID 205 (A): CA 55.770 55.770 55.039 0.731 RESID 205 (A): CB 18.500 18.500 18.190 0.310 RESID 205 (A): H 8.051 8.051 8.413 -0.362 RESID 206 (K): N 115.160 115.160 118.843 -3.683 RESID 206 (K): HA 3.891 3.891 4.031 -0.140 RESID 206 (K): C 179.170 179.170 178.736 0.434 RESID 206 (K): CA 59.540 59.540 58.950 0.590 RESID 206 (K): CB 32.900 32.900 32.344 0.555 RESID 206 (K): H 8.194 8.194 7.518 0.676 RESID 207 (L): N 119.280 119.280 121.503 -2.223 RESID 207 (L): HA 3.700 3.700 3.856 -0.156 RESID 207 (L): C 177.750 177.750 177.806 -0.056 RESID 207 (L): CA 56.350 56.350 57.990 -1.641 RESID 207 (L): CB 40.110 40.110 41.697 -1.587 RESID 207 (L): H 6.923 6.923 7.758 -0.835 RESID 208 (E): N 118.550 118.550 118.902 -0.352 RESID 208 (E): HA 3.796 3.796 3.853 -0.057 RESID 208 (E): C 179.530 179.530 178.737 0.793 RESID 208 (E): CA 59.280 59.280 59.410 -0.130 RESID 208 (E): CB 28.820 28.820 29.500 -0.680 RESID 208 (E): H 7.758 7.758 8.614 -0.856 RESID 209 (R): N 118.630 118.630 120.349 -1.719 RESID 209 (R): HA 4.094 4.094 4.044 0.050 RESID 209 (R): C 177.940 177.940 178.478 -0.538 RESID 209 (R): CA 59.010 59.010 59.208 -0.198 RESID 209 (R): CB 29.760 29.760 30.160 -0.400 RESID 209 (R): H 7.771 7.771 7.665 0.106 RESID 210 (L): N 120.460 120.460 121.290 -0.830 RESID 210 (L): HA 4.138 4.138 4.035 0.103 RESID 210 (L): C 178.400 178.400 178.528 -0.128 RESID 210 (L): CA 58.150 58.150 58.056 0.094 RESID 210 (L): CB 41.440 41.440 41.638 -0.198 RESID 210 (L): H 7.228 7.228 8.292 -1.064 RESID 211 (V): N 117.460 117.460 118.157 -0.697 RESID 211 (V): HA 3.494 3.494 3.567 -0.073 RESID 211 (V): C 177.680 177.680 178.237 -0.557 RESID 211 (V): CA 66.920 66.920 66.157 0.763 RESID 211 (V): CB 31.120 31.120 30.415 0.705 RESID 211 (V): H 8.321 8.321 8.039 0.282 RESID 212 (A): N 123.460 123.460 123.879 -0.419 RESID 212 (A): HA 4.081 4.081 4.262 -0.181 RESID 212 (A): C 180.700 180.700 179.657 1.043 RESID 212 (A): CA 55.200 55.200 54.914 0.285 RESID 212 (A): CB 17.910 17.910 18.527 -0.617 RESID 212 (A): H 8.009 8.009 8.266 -0.257 RESID 213 (E): N 117.380 117.380 119.990 -2.610 RESID 213 (E): HA 3.971 3.971 4.116 -0.145 RESID 213 (E): C 180.650 180.650 178.882 1.768 RESID 213 (E): CA 59.150 59.150 59.143 0.007 RESID 213 (E): CB 29.600 29.600 29.637 -0.037 RESID 213 (E): H 8.017 8.017 8.148 -0.131 RESID 214 (L): N 119.310 119.310 118.845 0.465 RESID 214 (L): HA 3.932 3.932 4.301 -0.369 RESID 214 (L): C 178.180 178.180 178.810 -0.630 RESID 214 (L): CA 57.630 57.630 56.772 0.858 RESID 214 (L): CB 42.670 42.670 41.071 1.599 RESID 214 (L): H 8.358 8.358 8.124 0.234 RESID 215 (S): N 111.790 111.790 115.589 -3.799 RESID 215 (S): HA 3.971 3.971 4.370 -0.399 RESID 215 (S): C 174.270 174.270 175.995 -1.725 RESID 215 (S): CA 61.210 61.210 60.931 0.279 RESID 215 (S): CB 63.170 63.170 64.015 -0.845 RESID 215 (S): H 7.987 7.987 8.020 -0.033 RESID 216 (L): N 118.370 118.370 122.095 -3.725 RESID 216 (L): HA 4.324 4.324 4.344 -0.020 RESID 216 (L): C 177.760 177.760 176.768 0.992 RESID 216 (L): CA 54.470 54.470 54.850 -0.380 RESID 216 (L): CB 42.580 42.580 42.393 0.187 RESID 216 (L): H 6.947 6.947 7.852 -0.905 RESID 217 (Q): N 120.780 120.780 119.248 1.532 RESID 217 (Q): HA 4.272 4.272 4.448 -0.176 RESID 217 (Q): CA 53.500 53.500 53.747 -0.247 RESID 217 (Q): H 7.409 7.409 7.518 -0.109 RESID 218 (P): HA 4.293 4.293 4.209 0.084 RESID 218 (P): C 177.710 177.710 176.638 1.072 RESID 218 (P): CA 63.530 63.530 63.965 -0.435 RESID 218 (P): CB 31.460 31.460 31.320 0.140 RESID 219 (G): N 110.660 110.660 110.608 0.052 RESID 219 (G): C 172.680 172.680 173.544 -0.864 RESID 219 (G): CA 45.080 45.080 44.726 0.354 RESID 219 (G): H 8.732 8.732 8.127 0.605 RESID 220 (V): N 119.020 119.020 121.232 -2.212 RESID 220 (V): HA 3.879 3.879 4.130 -0.251 RESID 220 (V): C 175.700 175.700 175.443 0.257 RESID 220 (V): CA 63.000 63.000 63.430 -0.430 RESID 220 (V): CB 31.620 31.620 32.141 -0.521 RESID 220 (V): H 7.317 7.317 7.438 -0.121 RESID 221 (Y): N 127.780 127.780 126.671 1.109 RESID 221 (Y): HA 4.682 4.682 4.375 0.307 RESID 221 (Y): C 175.600 175.600 175.731 -0.131 RESID 221 (Y): CA 58.600 58.600 60.539 -1.939 RESID 221 (Y): CB 39.840 39.840 39.389 0.451 RESID 221 (Y): H 8.954 8.954 9.183 -0.229 RESID 222 (A): N 119.070 119.070 118.008 1.062 RESID 222 (A): HA 4.612 4.612 4.578 0.034 RESID 222 (A): C 175.320 175.320 174.624 0.696 RESID 222 (A): CA 52.220 52.220 52.089 0.132 RESID 222 (A): CB 22.480 22.480 21.739 0.741 RESID 222 (A): H 7.739 7.739 7.777 -0.038 RESID 223 (V): N 118.890 118.890 119.587 -0.697 RESID 223 (V): HA 5.115 5.115 5.188 -0.073 RESID 223 (V): C 173.530 173.530 174.508 -0.978 RESID 223 (V): CA 60.650 60.650 59.861 0.789 RESID 223 (V): CB 33.960 33.960 35.475 -1.515 RESID 223 (V): H 8.256 8.256 8.340 -0.084 RESID 224 (H): N 122.500 122.500 126.125 -3.625 RESID 224 (H): HA 5.017 5.017 4.950 0.067 RESID 224 (H): C 172.680 172.680 173.179 -0.499 RESID 224 (H): CA 54.340 54.340 55.778 -1.438 RESID 224 (H): CB 33.650 33.650 32.927 0.723 RESID 224 (H): H 8.845 8.845 9.064 -0.219 RESID 225 (W): N 119.250 119.250 125.171 -5.921 RESID 225 (W): HA 5.906 5.906 5.681 0.225 RESID 225 (W): C 173.420 173.420 173.947 -0.527 RESID 225 (W): CA 54.410 54.410 54.896 -0.486 RESID 225 (W): CB 32.790 32.790 32.866 -0.076 RESID 225 (W): H 8.324 8.324 8.365 -0.041 RESID 226 (Y): N 116.780 116.780 120.729 -3.949 RESID 226 (Y): HA 4.605 4.605 4.605 0.000 RESID 226 (Y): C 174.770 174.770 174.291 0.479 RESID 226 (Y): CA 56.580 56.580 57.955 -1.375 RESID 226 (Y): CB 41.800 41.800 42.631 -0.831 RESID 226 (Y): H 9.155 9.155 9.262 -0.107 RESID 227 (A): N 125.910 125.910 125.848 0.062 RESID 227 (A): HA 4.626 4.626 4.735 -0.109 RESID 227 (A): C 177.920 177.920 176.873 1.047 RESID 227 (A): CA 52.140 52.140 51.974 0.166 RESID 227 (A): CB 20.020 20.020 19.293 0.727 RESID 227 (A): H 9.100 9.100 8.050 1.050 RESID 228 (G): N 109.640 109.640 108.844 0.796 RESID 228 (G): C 173.140 173.140 173.570 -0.430 RESID 228 (G): CA 44.940 44.940 44.422 0.518 RESID 228 (G): H 7.998 7.998 8.122 -0.124 RESID 229 (E): N 118.720 118.720 119.664 -0.944 RESID 229 (E): HA 4.296 4.296 4.217 0.079 RESID 229 (E): C 176.240 176.240 176.459 -0.219 RESID 229 (E): CA 56.200 56.200 58.191 -1.991 RESID 229 (E): CB 30.410 30.410 30.502 -0.092 RESID 229 (E): H 8.416 8.416 8.652 -0.236 RESID 230 (H): N 118.440 118.440 118.138 0.302 RESID 230 (H): HA 4.626 4.626 4.807 -0.181 RESID 230 (H): C 173.960 173.960 174.258 -0.298 RESID 230 (H): CA 54.960 54.960 54.992 -0.032 RESID 230 (H): CB 29.210 29.210 30.492 -1.282 RESID 230 (H): H 8.360 8.360 8.109 0.251 RESID 231 (A): N 125.560 125.560 122.540 3.020 RESID 231 (A): HA 4.171 4.171 4.468 -0.297 RESID 231 (A): C 177.280 177.280 176.277 1.003 RESID 231 (A): CA 52.510 52.510 52.834 -0.324 RESID 231 (A): CB 19.130 19.130 17.169 1.961 RESID 231 (A): H 8.356 8.356 8.003 0.353 RESID 232 (Q): N 119.610 119.610 119.284 0.326 RESID 232 (Q): HA 4.226 4.226 4.484 -0.258 RESID 232 (Q): C 175.300 175.300 175.003 0.297 RESID 232 (Q): CA 55.630 55.630 54.928 0.702 RESID 232 (Q): CB 29.410 29.410 29.642 -0.232 RESID 232 (Q): H 8.177 8.177 8.395 -0.217 RESID 233 (A): N 125.510 125.510 129.247 -3.737 RESID 233 (A): HA 4.237 4.237 4.575 -0.338 RESID 233 (A): C 176.520 176.520 177.457 -0.937 RESID 233 (A): CA 52.480 52.480 51.765 0.715 RESID 233 (A): CB 19.210 19.210 19.118 0.092 RESID 233 (A): H 8.256 8.256 8.637 -0.381 N HA C CA CB H RESID 143 (D): 1.553 0.331 0.759 -0.994 -10.578 0.074 RESID 144 (E): 1.759 -0.035 0.366 -0.044 12.316 -0.266 RESID 145 (G): -0.092 ----- -0.286 -0.225 ----- 0.129 RESID 146 (L): -1.007 -0.186 0.650 0.293 0.544 0.732 RESID 147 (Q): 0.500 0.481 ----- -0.854 ----- 0.314 RESID 148 (P): ----- 0.462 1.116 -0.377 0.810 ----- RESID 149 (Y): -2.723 0.019 -0.126 0.546 1.083 -0.562 RESID 150 (Q): -0.947 0.208 0.951 -1.085 -0.169 -0.214 RESID 151 (V): -3.082 0.118 -0.324 -0.471 1.032 -0.634 RESID 152 (R): 0.216 -0.259 0.495 1.337 -0.131 -0.235 RESID 153 (V): 2.714 0.037 0.984 0.841 -0.131 0.811 RESID 154 (I): -2.359 0.418 0.748 -0.340 0.015 -0.211 RESID 155 (C): -1.189 0.036 -2.164 -1.010 1.942 0.107 RESID 156 (R): -0.876 0.207 ----- -0.870 ----- 0.016 RESID 157 (P): ----- 0.085 2.159 0.508 -0.125 ----- RESID 158 (K): 0.954 0.110 -0.507 -0.047 -0.083 0.050 RESID 159 (A): -2.424 1.125 -0.905 -1.884 0.836 0.147 RESID 160 (E): -0.957 -0.299 -0.881 1.475 0.402 -0.367 RESID 161 (T): -2.974 -0.069 -0.589 -0.439 -0.545 0.382 RESID 162 (Y): 1.423 -0.209 1.512 0.847 0.631 -0.164 RESID 163 (V): -0.444 -0.067 0.036 0.120 -0.127 0.117 RESID 164 (R): -1.583 -0.329 -0.669 1.153 -0.025 -0.107 RESID 165 (A): -2.413 -0.102 0.850 0.242 -0.343 -0.010 RESID 166 (H): -2.587 -0.126 -0.507 -0.540 -1.127 -0.036 RESID 167 (I): -1.488 -0.117 0.631 0.619 -0.100 -0.432 RESID 168 (V): 0.812 -0.225 -0.250 0.703 0.021 0.676 RESID 169 (Q): -0.373 -0.076 0.304 0.547 -0.299 0.192 RESID 170 (R): -3.439 0.204 -0.799 -2.282 0.119 -0.502 RESID 171 (T): -4.312 0.384 -1.620 -3.829 -0.065 -0.644 RESID 172 (S): -0.277 0.288 -0.420 -1.192 0.710 -0.564 RESID 173 (S): -1.163 0.056 -0.970 -1.150 -0.356 0.359 RESID 174 (N): -1.122 0.033 0.110 0.361 0.217 -0.140 RESID 175 (D): 2.596 0.158 0.762 -0.460 0.597 0.412 RESID 176 (I): 1.407 -0.205 -0.398 0.500 0.154 -0.516 RESID 177 (T): 0.782 -0.117 -0.016 1.133 -0.104 -0.384 RESID 178 (L): 4.182 -0.184 -1.558 -0.550 -0.569 0.498 RESID 179 (R): 5.728 -0.151 0.503 0.798 -1.258 0.045 RESID 180 (G): -2.588 ----- -0.374 0.442 ----- -0.302 RESID 181 (I): -0.036 -0.013 -0.663 0.285 -0.372 -0.053 RESID 182 (R): 0.125 0.027 1.055 -0.258 -0.755 -0.271 RESID 183 (T): 2.209 0.018 0.797 0.086 -0.108 0.501 RESID 184 (G): -0.710 ----- ----- 1.229 ----- 0.025 RESID 185 (P): ----- 0.497 0.954 -0.305 1.157 ----- RESID 186 (A): -3.559 0.158 -0.414 -0.668 1.041 -0.437 RESID 187 (G): 0.367 ----- -0.147 -0.576 ----- 0.376 RESID 188 (D): -2.509 -0.370 -0.530 0.287 -4.046 0.026 RESID 189 (D): -5.943 -0.420 0.977 2.029 -1.653 -0.116 RESID 190 (N): -1.463 -0.218 0.846 1.099 -0.296 -0.102 RESID 191 (I): -4.788 0.339 1.565 -0.191 -0.377 -0.018 RESID 192 (T): -7.882 0.164 1.073 0.231 0.473 -0.066 RESID 193 (L): -1.671 0.238 -0.263 -0.204 1.185 0.362 RESID 194 (T): -1.670 0.366 0.411 -0.150 0.195 -1.185 RESID 195 (A): -0.496 0.066 -0.715 -0.208 -0.577 0.329 RESID 196 (H): -0.662 -0.182 -1.303 -0.345 -1.148 -0.400 RESID 197 (L): 0.570 0.252 1.241 -0.416 -0.891 -0.253 RESID 198 (L): 1.296 0.251 0.446 0.316 1.093 -0.329 RESID 199 (M): -4.095 -0.049 -0.040 0.637 1.439 -0.018 RESID 200 (V): -2.797 0.170 -0.456 -0.719 1.528 -0.119 RESID 201 (G): -3.220 ----- -0.702 -0.416 ----- -0.314 RESID 202 (H): -3.346 0.746 0.813 -1.085 -0.040 0.508 RESID 203 (T): -9.241 0.163 ----- -1.074 ----- 0.194 RESID 204 (P): ----- 0.031 -0.975 -1.778 1.160 ----- RESID 205 (A): 5.379 0.060 0.302 0.731 0.310 -0.362 RESID 206 (K): -3.683 -0.140 0.434 0.590 0.555 0.676 RESID 207 (L): -2.223 -0.156 -0.056 -1.641 -1.587 -0.835 RESID 208 (E): -0.352 -0.057 0.793 -0.130 -0.680 -0.856 RESID 209 (R): -1.719 0.050 -0.538 -0.198 -0.400 0.106 RESID 210 (L): -0.830 0.103 -0.128 0.094 -0.198 -1.064 RESID 211 (V): -0.697 -0.073 -0.557 0.763 0.705 0.282 RESID 212 (A): -0.419 -0.181 1.043 0.285 -0.617 -0.257 RESID 213 (E): -2.610 -0.145 1.768 0.007 -0.037 -0.131 RESID 214 (L): 0.465 -0.369 -0.630 0.858 1.599 0.234 RESID 215 (S): -3.799 -0.399 -1.725 0.279 -0.845 -0.033 RESID 216 (L): -3.725 -0.020 0.992 -0.380 0.187 -0.905 RESID 217 (Q): 1.532 -0.176 ----- -0.247 ----- -0.109 RESID 218 (P): ----- 0.084 1.072 -0.435 0.140 ----- RESID 219 (G): 0.052 ----- -0.864 0.354 ----- 0.605 RESID 220 (V): -2.212 -0.251 0.257 -0.430 -0.521 -0.121 RESID 221 (Y): 1.109 0.307 -0.131 -1.939 0.451 -0.229 RESID 222 (A): 1.062 0.034 0.696 0.132 0.741 -0.038 RESID 223 (V): -0.697 -0.073 -0.978 0.789 -1.515 -0.084 RESID 224 (H): -3.625 0.067 -0.499 -1.438 0.723 -0.219 RESID 225 (W): -5.921 0.225 -0.527 -0.486 -0.076 -0.041 RESID 226 (Y): -3.949 0.000 0.479 -1.375 -0.831 -0.107 RESID 227 (A): 0.062 -0.109 1.047 0.166 0.727 1.050 RESID 228 (G): 0.796 ----- -0.430 0.518 ----- -0.124 RESID 229 (E): -0.944 0.079 -0.219 -1.991 -0.092 -0.236 RESID 230 (H): 0.302 -0.181 -0.298 -0.032 -1.282 0.251 RESID 231 (A): 3.020 -0.297 1.003 -0.324 1.961 0.353 RESID 232 (Q): 0.326 -0.258 0.297 0.702 -0.232 -0.217 RESID 233 (A): -3.737 -0.338 -0.937 0.715 0.092 -0.381 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 87 Average Difference: 1.114 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 99 Average Difference: -0.032 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 87 Average Difference: -0.064 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 92 Average Difference: 0.113 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 2.025 ppm Count: 81 Average Difference: -0.067 +/- 2.036 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 87 Average Difference: 0.074 +/- 0.423 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 122.913 0.277 RESID 142 (E): HA 4.259 4.259 4.427 -0.168 RESID 142 (E): C 176.320 176.320 175.831 0.489 RESID 142 (E): CA 56.900 56.900 56.291 0.609 RESID 142 (E): CB 29.660 29.660 30.232 -0.572 RESID 142 (E): H 8.483 8.483 8.677 -0.194 RESID 143 (D): N 120.720 120.720 128.810 -8.090 RESID 143 (D): HA 4.626 4.626 4.502 0.124 RESID 143 (D): C 176.240 176.240 175.369 0.871 RESID 143 (D): CA 54.510 54.510 54.835 -0.325 RESID 143 (D): CB 29.680 29.680 39.509 -9.829 RESID 143 (D): H 8.239 8.239 8.850 -0.611 RESID 144 (E): N 120.380 120.380 118.784 1.596 RESID 144 (E): HA 4.316 4.316 4.674 -0.358 RESID 144 (E): C 176.720 176.720 175.955 0.765 RESID 144 (E): CA 56.610 56.610 55.885 0.725 RESID 144 (E): CB 40.990 40.990 29.975 11.015 RESID 144 (E): H 8.246 8.246 8.396 -0.149 RESID 145 (G): N 108.670 108.670 108.941 -0.271 RESID 145 (G): C 173.960 173.960 173.978 -0.018 RESID 145 (G): CA 45.170 45.170 45.261 -0.091 RESID 145 (G): H 8.398 8.398 8.449 -0.051 RESID 146 (L): N 121.370 121.370 119.408 1.962 RESID 146 (L): HA 4.363 4.363 4.663 -0.300 RESID 146 (L): C 176.740 176.740 175.604 1.136 RESID 146 (L): CA 55.130 55.130 53.746 1.383 RESID 146 (L): CB 43.170 43.170 44.808 -1.638 RESID 146 (L): H 8.114 8.114 7.538 0.576 RESID 147 (Q): N 122.480 122.480 119.939 2.541 RESID 147 (Q): HA 4.888 4.888 4.614 0.274 RESID 147 (Q): CA 52.270 52.270 52.482 -0.212 RESID 147 (Q): H 8.937 8.937 8.944 -0.007 RESID 148 (P): HA 5.426 5.426 5.151 0.275 RESID 148 (P): C 177.000 177.000 175.586 1.414 RESID 148 (P): CA 61.940 61.940 62.233 -0.293 RESID 148 (P): CB 33.000 33.000 31.844 1.156 RESID 149 (Y): N 119.560 119.560 123.209 -3.649 RESID 149 (Y): HA 5.207 5.207 5.282 -0.075 RESID 149 (Y): C 174.460 174.460 174.751 -0.291 RESID 149 (Y): CA 57.590 57.590 56.599 0.991 RESID 149 (Y): CB 44.730 44.730 42.591 2.139 RESID 149 (Y): H 8.879 8.879 9.437 -0.558 RESID 150 (Q): N 117.880 117.880 121.104 -3.224 RESID 150 (Q): HA 5.581 5.581 5.415 0.166 RESID 150 (Q): C 175.600 175.600 175.178 0.422 RESID 150 (Q): CA 54.000 54.000 53.823 0.177 RESID 150 (Q): CB 32.830 32.830 30.977 1.853 RESID 150 (Q): H 9.360 9.360 9.629 -0.269 RESID 151 (V): N 120.870 120.870 126.574 -5.704 RESID 151 (V): HA 4.899 4.899 4.655 0.244 RESID 151 (V): C 173.760 173.760 174.422 -0.662 RESID 151 (V): CA 61.250 61.250 61.840 -0.590 RESID 151 (V): CB 34.910 34.910 32.784 2.126 RESID 151 (V): H 8.704 8.704 9.334 -0.630 RESID 152 (R): N 127.570 127.570 130.164 -2.594 RESID 152 (R): HA 5.507 5.507 5.077 0.430 RESID 152 (R): C 174.680 174.680 174.164 0.516 RESID 152 (R): CA 54.850 54.850 55.021 -0.171 RESID 152 (R): CB 33.540 33.540 31.655 1.885 RESID 152 (R): H 9.281 9.281 9.470 -0.189 RESID 153 (V): N 127.260 127.260 128.093 -0.833 RESID 153 (V): HA 4.904 4.904 4.992 -0.088 RESID 153 (V): C 174.410 174.410 173.578 0.832 RESID 153 (V): CA 60.500 60.500 60.231 0.269 RESID 153 (V): CB 35.100 35.100 35.407 -0.307 RESID 153 (V): H 9.732 9.732 9.195 0.537 RESID 154 (I): N 127.210 127.210 130.541 -3.331 RESID 154 (I): HA 5.377 5.377 4.913 0.464 RESID 154 (I): C 176.390 176.390 175.436 0.954 RESID 154 (I): CA 60.140 60.140 60.544 -0.404 RESID 154 (I): CB 38.290 38.290 38.229 0.061 RESID 154 (I): H 8.982 8.982 9.220 -0.238 RESID 155 (C): N 122.760 122.760 125.245 -2.485 RESID 155 (C): HA 5.579 5.579 5.620 -0.041 RESID 155 (C): C 171.850 171.850 173.547 -1.697 RESID 155 (C): CA 54.630 54.630 55.503 -0.873 RESID 155 (C): CB 33.500 33.500 31.678 1.822 RESID 155 (C): H 9.438 9.438 9.393 0.045 RESID 156 (R): N 119.770 119.770 119.655 0.115 RESID 156 (R): HA 5.079 5.079 4.897 0.182 RESID 156 (R): CA 54.050 54.050 55.710 -1.660 RESID 156 (R): H 8.521 8.521 8.839 -0.318 RESID 157 (P): HA 4.238 4.238 4.155 0.083 RESID 157 (P): C 180.150 180.150 177.844 2.306 RESID 157 (P): CA 66.520 66.520 65.731 0.788 RESID 157 (P): CB 31.590 31.590 31.617 -0.027 RESID 158 (K): N 115.210 115.210 113.830 1.380 RESID 158 (K): HA 4.251 4.251 4.166 0.085 RESID 158 (K): C 176.920 176.920 177.281 -0.361 RESID 158 (K): CA 58.360 58.360 57.857 0.503 RESID 158 (K): CB 31.810 31.810 31.837 -0.027 RESID 158 (K): H 8.496 8.496 8.397 0.099 RESID 159 (A): N 120.170 120.170 122.653 -2.483 RESID 159 (A): HA 4.529 4.529 3.083 1.446 RESID 159 (A): C 177.550 177.550 178.267 -0.717 RESID 159 (A): CA 52.330 52.330 53.992 -1.661 RESID 159 (A): CB 19.280 19.280 18.567 0.713 RESID 159 (A): H 7.910 7.910 7.965 -0.055 RESID 160 (E): N 119.120 119.120 120.217 -1.097 RESID 160 (E): HA 3.550 3.550 3.855 -0.305 RESID 160 (E): C 177.560 177.560 178.383 -0.823 RESID 160 (E): CA 61.120 61.120 59.896 1.224 RESID 160 (E): CB 29.190 29.190 28.823 0.367 RESID 160 (E): H 7.554 7.554 7.773 -0.219 RESID 161 (T): N 111.740 111.740 114.925 -3.185 RESID 161 (T): HA 3.984 3.984 4.043 -0.059 RESID 161 (T): C 176.510 176.510 176.946 -0.436 RESID 161 (T): CA 66.200 66.200 66.173 0.027 RESID 161 (T): CB 68.160 68.160 68.821 -0.661 RESID 161 (T): H 8.284 8.284 8.130 0.154 RESID 162 (Y): N 121.260 121.260 119.491 1.769 RESID 162 (Y): HA 4.423 4.423 4.635 -0.212 RESID 162 (Y): C 178.820 178.820 177.088 1.732 RESID 162 (Y): CA 60.130 60.130 58.905 1.225 RESID 162 (Y): CB 37.730 37.730 37.153 0.577 RESID 162 (Y): H 7.338 7.338 7.311 0.027 RESID 163 (V): N 122.680 122.680 123.136 -0.456 RESID 163 (V): HA 3.542 3.542 3.656 -0.114 RESID 163 (V): C 177.950 177.950 177.702 0.248 RESID 163 (V): CA 67.230 67.230 67.008 0.222 RESID 163 (V): CB 31.400 31.400 31.636 -0.236 RESID 163 (V): H 8.410 8.410 8.342 0.068 RESID 164 (R): N 118.200 118.200 120.181 -1.981 RESID 164 (R): HA 3.673 3.673 3.991 -0.319 RESID 164 (R): C 177.490 177.490 178.175 -0.685 RESID 164 (R): CA 60.990 60.990 59.870 1.120 RESID 164 (R): CB 30.090 30.090 30.104 -0.014 RESID 164 (R): H 8.606 8.606 8.590 0.016 RESID 165 (A): N 118.270 118.270 120.362 -2.092 RESID 165 (A): HA 4.054 4.054 4.119 -0.065 RESID 165 (A): C 180.370 180.370 179.483 0.887 RESID 165 (A): CA 55.150 55.150 55.002 0.148 RESID 165 (A): CB 17.830 17.830 18.069 -0.239 RESID 165 (A): H 7.788 7.788 7.787 0.001 RESID 166 (H): N 116.930 116.930 119.193 -2.263 RESID 166 (H): HA 4.215 4.215 4.337 -0.122 RESID 166 (H): C 177.160 177.160 177.614 -0.454 RESID 166 (H): CA 59.540 59.540 59.842 -0.302 RESID 166 (H): CB 28.940 28.940 29.987 -1.047 RESID 166 (H): H 8.191 8.191 7.873 0.318 RESID 167 (I): N 118.600 118.600 119.838 -1.238 RESID 167 (I): HA 3.495 3.495 3.657 -0.162 RESID 167 (I): C 178.680 178.680 178.370 0.310 RESID 167 (I): CA 66.610 66.610 65.629 0.981 RESID 167 (I): CB 37.740 37.740 37.938 -0.198 RESID 167 (I): H 8.237 8.237 8.569 -0.332 RESID 168 (V): N 121.960 121.960 121.080 0.880 RESID 168 (V): HA 3.414 3.414 3.832 -0.418 RESID 168 (V): C 178.450 178.450 177.807 0.643 RESID 168 (V): CA 67.200 67.200 65.425 1.775 RESID 168 (V): CB 31.550 31.550 32.030 -0.480 RESID 168 (V): H 8.589 8.589 8.230 0.359 RESID 169 (Q): N 118.920 118.920 118.427 0.493 RESID 169 (Q): HA 4.039 4.039 4.122 -0.083 RESID 169 (Q): C 179.240 179.240 178.845 0.395 RESID 169 (Q): CA 59.230 59.230 58.629 0.601 RESID 169 (Q): CB 28.300 28.300 28.219 0.081 RESID 169 (Q): H 8.228 8.228 7.989 0.239 RESID 170 (R): N 116.050 116.050 118.870 -2.820 RESID 170 (R): HA 4.258 4.258 4.466 -0.208 RESID 170 (R): C 178.030 178.030 178.633 -0.603 RESID 170 (R): CA 56.160 56.160 57.085 -0.925 RESID 170 (R): CB 29.870 29.870 30.188 -0.318 RESID 170 (R): H 8.017 8.017 8.134 -0.117 RESID 171 (T): N 108.860 108.860 114.351 -5.491 RESID 171 (T): HA 4.416 4.416 4.092 0.324 RESID 171 (T): C 175.260 175.260 176.643 -1.383 RESID 171 (T): CA 62.930 62.930 66.552 -3.622 RESID 171 (T): CB 68.070 68.070 68.093 -0.023 RESID 171 (T): H 7.852 7.852 8.449 -0.597 RESID 172 (S): N 116.840 116.840 117.603 -0.763 RESID 172 (S): HA 4.579 4.579 4.158 0.421 RESID 172 (S): C 175.710 175.710 176.491 -0.781 RESID 172 (S): CA 60.200 60.200 61.131 -0.931 RESID 172 (S): CB 63.300 63.300 62.929 0.371 RESID 172 (S): H 7.637 7.637 7.977 -0.340 RESID 173 (S): N 115.830 115.830 116.322 -0.492 RESID 173 (S): HA 4.537 4.537 4.344 0.193 RESID 173 (S): C 174.410 174.410 176.197 -1.787 RESID 173 (S): CA 58.670 58.670 60.561 -1.891 RESID 173 (S): CB 63.780 63.780 63.502 0.278 RESID 173 (S): H 7.936 7.936 7.576 0.360 RESID 174 (N): N 117.310 117.310 119.006 -1.696 RESID 174 (N): HA 4.743 4.743 4.711 0.032 RESID 174 (N): C 174.430 174.430 174.702 -0.272 RESID 174 (N): CA 54.000 54.000 53.993 0.007 RESID 174 (N): CB 39.000 39.000 38.862 0.138 RESID 174 (N): H 8.113 8.113 7.976 0.137 RESID 175 (D): N 116.820 116.820 114.681 2.139 RESID 175 (D): HA 4.444 4.444 4.283 0.161 RESID 175 (D): C 174.880 174.880 174.022 0.858 RESID 175 (D): CA 55.120 55.120 55.270 -0.150 RESID 175 (D): CB 39.600 39.600 38.960 0.640 RESID 175 (D): H 8.358 8.358 7.813 0.545 RESID 176 (I): N 118.960 118.960 118.409 0.551 RESID 176 (I): HA 4.463 4.463 4.522 -0.059 RESID 176 (I): C 174.700 174.700 176.143 -1.443 RESID 176 (I): CA 60.850 60.850 60.720 0.130 RESID 176 (I): CB 40.740 40.740 39.157 1.583 RESID 176 (I): H 7.715 7.715 8.322 -0.607 RESID 177 (T): N 122.480 122.480 123.479 -0.999 RESID 177 (T): HA 4.482 4.482 4.505 -0.023 RESID 177 (T): C 173.040 173.040 173.490 -0.450 RESID 177 (T): CA 62.390 62.390 61.840 0.550 RESID 177 (T): CB 70.320 70.320 69.949 0.371 RESID 177 (T): H 8.773 8.773 9.061 -0.288 RESID 178 (L): N 129.770 129.770 127.751 2.019 RESID 178 (L): HA 4.688 4.688 4.618 0.070 RESID 178 (L): C 175.970 175.970 177.514 -1.544 RESID 178 (L): CA 54.160 54.160 55.271 -1.111 RESID 178 (L): CB 43.050 43.050 42.192 0.858 RESID 178 (L): H 9.067 9.067 8.722 0.345 RESID 179 (R): N 127.920 127.920 125.105 2.815 RESID 179 (R): HA 4.520 4.520 4.397 0.123 RESID 179 (R): C 176.520 176.520 176.337 0.183 RESID 179 (R): CA 55.810 55.810 55.500 0.310 RESID 179 (R): CB 30.310 30.310 31.979 -1.669 RESID 179 (R): H 9.187 9.187 9.302 -0.115 RESID 180 (G): N 105.030 105.030 106.330 -1.300 RESID 180 (G): C 171.370 171.370 171.528 -0.158 RESID 180 (G): CA 45.570 45.570 44.935 0.635 RESID 180 (G): H 7.287 7.287 7.663 -0.376 RESID 181 (I): N 120.340 120.340 119.894 0.446 RESID 181 (I): HA 5.115 5.115 4.952 0.163 RESID 181 (I): C 175.000 175.000 175.064 -0.064 RESID 181 (I): CA 60.620 60.620 60.285 0.335 RESID 181 (I): CB 40.910 40.910 41.279 -0.369 RESID 181 (I): H 8.495 8.495 8.241 0.254 RESID 182 (R): N 127.700 127.700 128.462 -0.762 RESID 182 (R): HA 4.949 4.949 4.683 0.266 RESID 182 (R): C 175.590 175.590 174.992 0.598 RESID 182 (R): CA 54.060 54.060 53.866 0.194 RESID 182 (R): CB 33.500 33.500 30.578 2.922 RESID 182 (R): H 8.951 8.951 9.047 -0.096 RESID 183 (T): N 118.880 118.880 120.225 -1.345 RESID 183 (T): HA 5.434 5.434 5.450 -0.016 RESID 183 (T): C 174.210 174.210 174.113 0.097 RESID 183 (T): CA 60.840 60.840 60.515 0.325 RESID 183 (T): CB 70.710 70.710 70.160 0.550 RESID 183 (T): H 8.849 8.849 8.480 0.369 RESID 184 (G): N 112.680 112.680 115.885 -3.205 RESID 184 (G): CA 44.730 44.730 43.547 1.183 RESID 184 (G): H 8.864 8.864 8.881 -0.017 RESID 185 (P): HA 4.757 4.757 4.064 0.693 RESID 185 (P): C 177.180 177.180 176.095 1.085 RESID 185 (P): CA 63.250 63.250 63.744 -0.494 RESID 185 (P): CB 32.850 32.850 32.078 0.772 RESID 186 (A): N 124.210 124.210 125.049 -0.839 RESID 186 (A): HA 4.544 4.544 4.526 0.018 RESID 186 (A): C 176.500 176.500 176.715 -0.215 RESID 186 (A): CA 51.380 51.380 51.254 0.126 RESID 186 (A): CB 20.990 20.990 20.120 0.870 RESID 186 (A): H 8.118 8.118 8.771 -0.653 RESID 187 (G): N 107.610 107.610 107.833 -0.223 RESID 187 (G): C 173.770 173.770 173.215 0.555 RESID 187 (G): CA 44.870 44.870 45.603 -0.733 RESID 187 (G): H 8.182 8.182 7.755 0.427 RESID 188 (D): N 118.800 118.800 121.976 -3.176 RESID 188 (D): HA 4.346 4.346 4.723 -0.377 RESID 188 (D): C 175.140 175.140 175.653 -0.513 RESID 188 (D): CA 55.300 55.300 54.826 0.474 RESID 188 (D): CB 39.470 39.470 42.569 -3.099 RESID 188 (D): H 8.620 8.620 8.344 0.276 RESID 189 (D): N 113.460 113.460 119.471 -6.011 RESID 189 (D): HA 4.514 4.514 4.673 -0.159 RESID 189 (D): C 175.260 175.260 174.261 0.999 RESID 189 (D): CA 55.100 55.100 53.355 1.745 RESID 189 (D): CB 39.710 39.710 41.394 -1.684 RESID 189 (D): H 8.492 8.492 8.297 0.195 RESID 190 (N): N 115.840 115.840 115.365 0.475 RESID 190 (N): HA 5.260 5.260 5.030 0.230 RESID 190 (N): C 174.270 174.270 173.221 1.049 RESID 190 (N): CA 52.780 52.780 52.050 0.730 RESID 190 (N): CB 40.650 40.650 41.172 -0.522 RESID 190 (N): H 7.524 7.524 7.422 0.102 RESID 191 (I): N 114.380 114.380 120.690 -6.310 RESID 191 (I): HA 4.904 4.904 4.443 0.461 RESID 191 (I): C 174.740 174.740 173.182 1.558 RESID 191 (I): CA 59.940 59.940 59.605 0.335 RESID 191 (I): CB 41.750 41.750 42.069 -0.319 RESID 191 (I): H 9.056 9.056 9.228 -0.172 RESID 192 (T): N 115.430 115.430 124.624 -9.194 RESID 192 (T): HA 5.296 5.296 5.152 0.144 RESID 192 (T): C 174.220 174.220 173.503 0.717 RESID 192 (T): CA 60.460 60.460 61.327 -0.867 RESID 192 (T): CB 70.330 70.330 69.969 0.361 RESID 192 (T): H 8.871 8.871 8.987 -0.116 RESID 193 (L): N 128.460 128.460 130.422 -1.962 RESID 193 (L): HA 5.154 5.154 4.773 0.381 RESID 193 (L): C 175.570 175.570 176.087 -0.517 RESID 193 (L): CA 53.970 53.970 54.311 -0.341 RESID 193 (L): CB 44.710 44.710 42.075 2.635 RESID 193 (L): H 9.609 9.609 9.371 0.238 RESID 194 (T): N 120.740 120.740 123.311 -2.571 RESID 194 (T): HA 5.274 5.274 4.884 0.390 RESID 194 (T): C 173.430 173.430 173.355 0.075 RESID 194 (T): CA 61.530 61.530 61.963 -0.433 RESID 194 (T): CB 69.800 69.800 68.859 0.941 RESID 194 (T): H 8.175 8.175 9.346 -1.171 RESID 195 (A): N 129.700 129.700 130.494 -0.794 RESID 195 (A): HA 5.227 5.227 4.947 0.280 RESID 195 (A): C 175.320 175.320 176.320 -1.000 RESID 195 (A): CA 49.700 49.700 50.375 -0.675 RESID 195 (A): CB 20.670 20.670 20.470 0.200 RESID 195 (A): H 9.633 9.633 9.288 0.345 RESID 196 (H): N 122.930 122.930 125.005 -2.075 RESID 196 (H): HA 4.950 4.950 4.991 -0.041 RESID 196 (H): C 173.450 173.450 174.599 -1.149 RESID 196 (H): CA 55.660 55.660 55.151 0.509 RESID 196 (H): CB 29.660 29.660 30.148 -0.489 RESID 196 (H): H 8.891 8.891 9.387 -0.496 RESID 197 (L): N 124.650 124.650 124.910 -0.260 RESID 197 (L): HA 5.549 5.549 5.306 0.243 RESID 197 (L): C 176.560 176.560 175.421 1.139 RESID 197 (L): CA 53.270 53.270 53.486 -0.216 RESID 197 (L): CB 45.500 45.500 45.524 -0.024 RESID 197 (L): H 9.258 9.258 9.508 -0.250 RESID 198 (L): N 121.810 121.810 121.436 0.374 RESID 198 (L): HA 5.368 5.368 5.057 0.311 RESID 198 (L): C 175.490 175.490 175.202 0.288 RESID 198 (L): CA 54.160 54.160 53.743 0.417 RESID 198 (L): CB 46.130 46.130 43.839 2.291 RESID 198 (L): H 8.975 8.975 9.324 -0.349 RESID 199 (M): N 120.000 120.000 124.114 -4.114 RESID 199 (M): HA 5.050 5.050 4.974 0.076 RESID 199 (M): C 174.660 174.660 174.672 -0.012 RESID 199 (M): CA 54.740 54.740 53.842 0.898 RESID 199 (M): CB 37.690 37.690 37.130 0.560 RESID 199 (M): H 9.110 9.110 9.176 -0.066 RESID 200 (V): N 123.600 123.600 127.217 -3.617 RESID 200 (V): HA 4.246 4.246 4.029 0.217 RESID 200 (V): C 176.670 176.670 176.934 -0.264 RESID 200 (V): CA 62.860 62.860 64.170 -1.310 RESID 200 (V): CB 32.230 32.230 31.335 0.895 RESID 200 (V): H 8.613 8.613 8.486 0.128 RESID 201 (G): N 113.460 113.460 116.453 -2.993 RESID 201 (G): C 173.330 173.330 173.099 0.231 RESID 201 (G): CA 44.910 44.910 45.470 -0.560 RESID 201 (G): H 8.492 8.492 8.480 0.012 RESID 202 (H): N 116.800 116.800 122.139 -5.339 RESID 202 (H): HA 4.927 4.927 4.672 0.255 RESID 202 (H): C 174.410 174.410 173.214 1.196 RESID 202 (H): CA 55.190 55.190 55.151 0.039 RESID 202 (H): CB 28.710 28.710 31.047 -2.337 RESID 202 (H): H 8.614 8.614 8.588 0.026 RESID 203 (T): N 113.640 113.640 123.298 -9.658 RESID 203 (T): HA 4.736 4.736 4.762 -0.026 RESID 203 (T): CA 58.490 58.490 59.856 -1.366 RESID 203 (T): H 7.996 7.996 8.343 -0.347 RESID 204 (P): HA 3.913 3.913 4.047 -0.134 RESID 204 (P): C 177.020 177.020 177.935 -0.915 RESID 204 (P): CA 63.920 63.920 65.091 -1.171 RESID 204 (P): CB 32.910 32.910 31.785 1.125 RESID 205 (A): N 123.720 123.720 118.681 5.039 RESID 205 (A): HA 4.054 4.054 4.056 -0.002 RESID 205 (A): C 180.110 180.110 179.648 0.462 RESID 205 (A): CA 55.770 55.770 54.739 1.031 RESID 205 (A): CB 18.500 18.500 18.266 0.234 RESID 205 (A): H 8.051 8.051 8.361 -0.310 RESID 206 (K): N 115.160 115.160 118.536 -3.376 RESID 206 (K): HA 3.891 3.891 4.119 -0.228 RESID 206 (K): C 179.170 179.170 178.772 0.398 RESID 206 (K): CA 59.540 59.540 58.112 1.427 RESID 206 (K): CB 32.900 32.900 32.242 0.658 RESID 206 (K): H 8.194 8.194 7.407 0.787 RESID 207 (L): N 119.280 119.280 121.870 -2.590 RESID 207 (L): HA 3.700 3.700 3.812 -0.112 RESID 207 (L): C 177.750 177.750 178.486 -0.736 RESID 207 (L): CA 56.350 56.350 57.828 -1.478 RESID 207 (L): CB 40.110 40.110 41.431 -1.321 RESID 207 (L): H 6.923 6.923 8.173 -1.250 RESID 208 (E): N 118.550 118.550 118.394 0.156 RESID 208 (E): HA 3.796 3.796 3.915 -0.119 RESID 208 (E): C 179.530 179.530 179.499 0.031 RESID 208 (E): CA 59.280 59.280 59.791 -0.511 RESID 208 (E): CB 28.820 28.820 29.227 -0.407 RESID 208 (E): H 7.758 7.758 8.545 -0.787 RESID 209 (R): N 118.630 118.630 119.188 -0.558 RESID 209 (R): HA 4.094 4.094 4.155 -0.061 RESID 209 (R): C 177.940 177.940 178.847 -0.907 RESID 209 (R): CA 59.010 59.010 58.476 0.534 RESID 209 (R): CB 29.760 29.760 30.292 -0.532 RESID 209 (R): H 7.771 7.771 7.465 0.306 RESID 210 (L): N 120.460 120.460 122.542 -2.082 RESID 210 (L): HA 4.138 4.138 4.128 0.010 RESID 210 (L): C 178.400 178.400 177.960 0.440 RESID 210 (L): CA 58.150 58.150 58.332 -0.182 RESID 210 (L): CB 41.440 41.440 41.895 -0.455 RESID 210 (L): H 7.228 7.228 8.257 -1.029 RESID 211 (V): N 117.460 117.460 116.209 1.251 RESID 211 (V): HA 3.494 3.494 3.795 -0.301 RESID 211 (V): C 177.680 177.680 177.586 0.094 RESID 211 (V): CA 66.920 66.920 65.636 1.284 RESID 211 (V): CB 31.120 31.120 30.599 0.521 RESID 211 (V): H 8.321 8.321 8.104 0.217 RESID 212 (A): N 123.460 123.460 123.607 -0.147 RESID 212 (A): HA 4.081 4.081 4.285 -0.204 RESID 212 (A): C 180.700 180.700 179.751 0.949 RESID 212 (A): CA 55.200 55.200 54.815 0.385 RESID 212 (A): CB 17.910 17.910 18.544 -0.634 RESID 212 (A): H 8.009 8.009 7.816 0.193 RESID 213 (E): N 117.380 117.380 118.500 -1.120 RESID 213 (E): HA 3.971 3.971 4.131 -0.160 RESID 213 (E): C 180.650 180.650 178.923 1.727 RESID 213 (E): CA 59.150 59.150 58.705 0.445 RESID 213 (E): CB 29.600 29.600 29.481 0.119 RESID 213 (E): H 8.017 8.017 8.084 -0.067 RESID 214 (L): N 119.310 119.310 120.671 -1.361 RESID 214 (L): HA 3.932 3.932 4.192 -0.260 RESID 214 (L): C 178.180 178.180 178.451 -0.271 RESID 214 (L): CA 57.630 57.630 57.737 -0.107 RESID 214 (L): CB 42.670 42.670 41.740 0.930 RESID 214 (L): H 8.358 8.358 8.227 0.131 RESID 215 (S): N 111.790 111.790 114.383 -2.593 RESID 215 (S): HA 3.971 3.971 4.312 -0.341 RESID 215 (S): C 174.270 174.270 175.937 -1.667 RESID 215 (S): CA 61.210 61.210 60.841 0.369 RESID 215 (S): CB 63.170 63.170 63.539 -0.369 RESID 215 (S): H 7.987 7.987 8.177 -0.190 RESID 216 (L): N 118.370 118.370 121.382 -3.012 RESID 216 (L): HA 4.324 4.324 4.304 0.020 RESID 216 (L): C 177.760 177.760 176.578 1.182 RESID 216 (L): CA 54.470 54.470 55.053 -0.583 RESID 216 (L): CB 42.580 42.580 42.371 0.209 RESID 216 (L): H 6.947 6.947 7.285 -0.338 RESID 217 (Q): N 120.780 120.780 118.856 1.924 RESID 217 (Q): HA 4.272 4.272 4.287 -0.015 RESID 217 (Q): CA 53.500 53.500 54.450 -0.950 RESID 217 (Q): H 7.409 7.409 7.375 0.034 RESID 218 (P): HA 4.293 4.293 4.235 0.058 RESID 218 (P): C 177.710 177.710 176.785 0.925 RESID 218 (P): CA 63.530 63.530 63.914 -0.384 RESID 218 (P): CB 31.460 31.460 31.063 0.397 RESID 219 (G): N 110.660 110.660 110.971 -0.311 RESID 219 (G): C 172.680 172.680 173.407 -0.727 RESID 219 (G): CA 45.080 45.080 45.459 -0.378 RESID 219 (G): H 8.732 8.732 8.065 0.667 RESID 220 (V): N 119.020 119.020 122.167 -3.147 RESID 220 (V): HA 3.879 3.879 4.325 -0.446 RESID 220 (V): C 175.700 175.700 175.562 0.138 RESID 220 (V): CA 63.000 63.000 64.106 -1.106 RESID 220 (V): CB 31.620 31.620 31.697 -0.077 RESID 220 (V): H 7.317 7.317 7.799 -0.482 RESID 221 (Y): N 127.780 127.780 126.578 1.202 RESID 221 (Y): HA 4.682 4.682 4.554 0.128 RESID 221 (Y): C 175.600 175.600 175.756 -0.156 RESID 221 (Y): CA 58.600 58.600 59.724 -1.124 RESID 221 (Y): CB 39.840 39.840 39.733 0.107 RESID 221 (Y): H 8.954 8.954 9.291 -0.337 RESID 222 (A): N 119.070 119.070 119.378 -0.308 RESID 222 (A): HA 4.612 4.612 4.769 -0.157 RESID 222 (A): C 175.320 175.320 174.748 0.572 RESID 222 (A): CA 52.220 52.220 51.768 0.452 RESID 222 (A): CB 22.480 22.480 22.709 -0.229 RESID 222 (A): H 7.739 7.739 8.055 -0.316 RESID 223 (V): N 118.890 118.890 120.517 -1.627 RESID 223 (V): HA 5.115 5.115 5.328 -0.213 RESID 223 (V): C 173.530 173.530 174.495 -0.965 RESID 223 (V): CA 60.650 60.650 60.721 -0.071 RESID 223 (V): CB 33.960 33.960 34.927 -0.967 RESID 223 (V): H 8.256 8.256 8.443 -0.187 RESID 224 (H): N 122.500 122.500 128.139 -5.639 RESID 224 (H): HA 5.017 5.017 5.091 -0.074 RESID 224 (H): C 172.680 172.680 174.178 -1.498 RESID 224 (H): CA 54.340 54.340 54.882 -0.542 RESID 224 (H): CB 33.650 33.650 32.415 1.235 RESID 224 (H): H 8.845 8.845 9.341 -0.496 RESID 225 (W): N 119.250 119.250 124.577 -5.327 RESID 225 (W): HA 5.906 5.906 5.903 0.003 RESID 225 (W): C 173.420 173.420 174.123 -0.703 RESID 225 (W): CA 54.410 54.410 54.397 0.013 RESID 225 (W): CB 32.790 32.790 31.756 1.034 RESID 225 (W): H 8.324 8.324 8.496 -0.172 RESID 226 (Y): N 116.780 116.780 122.638 -5.858 RESID 226 (Y): HA 4.605 4.605 4.679 -0.074 RESID 226 (Y): C 174.770 174.770 173.820 0.950 RESID 226 (Y): CA 56.580 56.580 58.031 -1.451 RESID 226 (Y): CB 41.800 41.800 43.021 -1.221 RESID 226 (Y): H 9.155 9.155 9.284 -0.129 RESID 227 (A): N 125.910 125.910 129.207 -3.297 RESID 227 (A): HA 4.626 4.626 4.757 -0.131 RESID 227 (A): C 177.920 177.920 176.490 1.430 RESID 227 (A): CA 52.140 52.140 51.795 0.345 RESID 227 (A): CB 20.020 20.020 19.213 0.807 RESID 227 (A): H 9.100 9.100 8.112 0.988 RESID 228 (G): N 109.640 109.640 114.104 -4.464 RESID 228 (G): C 173.140 173.140 173.831 -0.691 RESID 228 (G): CA 44.940 44.940 44.706 0.234 RESID 228 (G): H 7.998 7.998 8.495 -0.497 RESID 229 (E): N 118.720 118.720 122.841 -4.121 RESID 229 (E): HA 4.296 4.296 4.066 0.230 RESID 229 (E): C 176.240 176.240 175.703 0.537 RESID 229 (E): CA 56.200 56.200 57.828 -1.628 RESID 229 (E): CB 30.410 30.410 30.297 0.113 RESID 229 (E): H 8.416 8.416 8.754 -0.338 RESID 230 (H): N 118.440 118.440 117.810 0.630 RESID 230 (H): HA 4.626 4.626 4.661 -0.035 RESID 230 (H): C 173.960 173.960 173.955 0.005 RESID 230 (H): CA 54.960 54.960 54.835 0.125 RESID 230 (H): CB 29.210 29.210 29.575 -0.365 RESID 230 (H): H 8.360 8.360 8.022 0.338 RESID 231 (A): N 125.560 125.560 121.711 3.849 RESID 231 (A): HA 4.171 4.171 4.278 -0.107 RESID 231 (A): C 177.280 177.280 176.451 0.829 RESID 231 (A): CA 52.510 52.510 52.753 -0.243 RESID 231 (A): CB 19.130 19.130 17.018 2.112 RESID 231 (A): H 8.356 8.356 7.882 0.474 RESID 232 (Q): N 119.610 119.610 116.577 3.033 RESID 232 (Q): HA 4.226 4.226 4.053 0.173 RESID 232 (Q): C 175.300 175.300 174.553 0.747 RESID 232 (Q): CA 55.630 55.630 55.805 -0.175 RESID 232 (Q): CB 29.410 29.410 28.689 0.721 RESID 232 (Q): H 8.177 8.177 8.187 -0.010 RESID 233 (A): N 125.510 125.510 128.375 -2.865 RESID 233 (A): HA 4.237 4.237 4.369 -0.132 RESID 233 (A): C 176.520 176.520 176.802 -0.282 RESID 233 (A): CA 52.480 52.480 51.966 0.514 RESID 233 (A): CB 19.210 19.210 18.098 1.112 RESID 233 (A): H 8.256 8.256 8.433 -0.177 N HA C CA CB H RESID 143 (D): -8.090 0.124 0.871 -0.325 -9.829 -0.611 RESID 144 (E): 1.596 -0.358 0.765 0.725 11.015 -0.149 RESID 145 (G): -0.271 ----- -0.018 -0.091 ----- -0.051 RESID 146 (L): 1.962 -0.300 1.136 1.383 -1.638 0.576 RESID 147 (Q): 2.541 0.274 ----- -0.212 ----- -0.007 RESID 148 (P): ----- 0.275 1.414 -0.293 1.156 ----- RESID 149 (Y): -3.649 -0.075 -0.291 0.991 2.139 -0.558 RESID 150 (Q): -3.224 0.166 0.422 0.177 1.853 -0.269 RESID 151 (V): -5.704 0.244 -0.662 -0.590 2.126 -0.630 RESID 152 (R): -2.594 0.430 0.516 -0.171 1.885 -0.189 RESID 153 (V): -0.833 -0.088 0.832 0.269 -0.307 0.537 RESID 154 (I): -3.331 0.464 0.954 -0.404 0.061 -0.238 RESID 155 (C): -2.485 -0.041 -1.697 -0.873 1.822 0.045 RESID 156 (R): 0.115 0.182 ----- -1.660 ----- -0.318 RESID 157 (P): ----- 0.083 2.306 0.788 -0.027 ----- RESID 158 (K): 1.380 0.085 -0.361 0.503 -0.027 0.099 RESID 159 (A): -2.483 1.446 -0.717 -1.661 0.713 -0.055 RESID 160 (E): -1.097 -0.305 -0.823 1.224 0.367 -0.219 RESID 161 (T): -3.185 -0.059 -0.436 0.027 -0.661 0.154 RESID 162 (Y): 1.769 -0.212 1.732 1.225 0.577 0.027 RESID 163 (V): -0.456 -0.114 0.248 0.222 -0.236 0.068 RESID 164 (R): -1.981 -0.319 -0.685 1.120 -0.014 0.016 RESID 165 (A): -2.092 -0.065 0.887 0.148 -0.239 0.001 RESID 166 (H): -2.263 -0.122 -0.454 -0.302 -1.047 0.318 RESID 167 (I): -1.238 -0.162 0.310 0.981 -0.198 -0.332 RESID 168 (V): 0.880 -0.418 0.643 1.775 -0.480 0.359 RESID 169 (Q): 0.493 -0.083 0.395 0.601 0.081 0.239 RESID 170 (R): -2.820 -0.208 -0.603 -0.925 -0.318 -0.117 RESID 171 (T): -5.491 0.324 -1.383 -3.622 -0.023 -0.597 RESID 172 (S): -0.763 0.421 -0.781 -0.931 0.371 -0.340 RESID 173 (S): -0.492 0.193 -1.787 -1.891 0.278 0.360 RESID 174 (N): -1.696 0.032 -0.272 0.007 0.138 0.137 RESID 175 (D): 2.139 0.161 0.858 -0.150 0.640 0.545 RESID 176 (I): 0.551 -0.059 -1.443 0.130 1.583 -0.607 RESID 177 (T): -0.999 -0.023 -0.450 0.550 0.371 -0.288 RESID 178 (L): 2.019 0.070 -1.544 -1.111 0.858 0.345 RESID 179 (R): 2.815 0.123 0.183 0.310 -1.669 -0.115 RESID 180 (G): -1.300 ----- -0.158 0.635 ----- -0.376 RESID 181 (I): 0.446 0.163 -0.064 0.335 -0.369 0.254 RESID 182 (R): -0.762 0.266 0.598 0.194 2.922 -0.096 RESID 183 (T): -1.345 -0.016 0.097 0.325 0.550 0.369 RESID 184 (G): -3.205 ----- ----- 1.183 ----- -0.017 RESID 185 (P): ----- 0.693 1.085 -0.494 0.772 ----- RESID 186 (A): -0.839 0.018 -0.215 0.126 0.870 -0.653 RESID 187 (G): -0.223 ----- 0.555 -0.733 ----- 0.427 RESID 188 (D): -3.176 -0.377 -0.513 0.474 -3.099 0.276 RESID 189 (D): -6.011 -0.159 0.999 1.745 -1.684 0.195 RESID 190 (N): 0.475 0.230 1.049 0.730 -0.522 0.102 RESID 191 (I): -6.310 0.461 1.558 0.335 -0.319 -0.172 RESID 192 (T): -9.194 0.144 0.717 -0.867 0.361 -0.116 RESID 193 (L): -1.962 0.381 -0.517 -0.341 2.635 0.238 RESID 194 (T): -2.571 0.390 0.075 -0.433 0.941 -1.171 RESID 195 (A): -0.794 0.280 -1.000 -0.675 0.200 0.345 RESID 196 (H): -2.075 -0.041 -1.149 0.509 -0.489 -0.496 RESID 197 (L): -0.260 0.243 1.139 -0.216 -0.024 -0.250 RESID 198 (L): 0.374 0.311 0.288 0.417 2.291 -0.349 RESID 199 (M): -4.114 0.076 -0.012 0.898 0.560 -0.066 RESID 200 (V): -3.617 0.217 -0.264 -1.310 0.895 0.128 RESID 201 (G): -2.993 ----- 0.231 -0.560 ----- 0.012 RESID 202 (H): -5.339 0.255 1.196 0.039 -2.337 0.026 RESID 203 (T): -9.658 -0.026 ----- -1.366 ----- -0.347 RESID 204 (P): ----- -0.134 -0.915 -1.171 1.125 ----- RESID 205 (A): 5.039 -0.002 0.462 1.031 0.234 -0.310 RESID 206 (K): -3.376 -0.228 0.398 1.427 0.658 0.787 RESID 207 (L): -2.590 -0.112 -0.736 -1.478 -1.321 -1.250 RESID 208 (E): 0.156 -0.119 0.031 -0.511 -0.407 -0.787 RESID 209 (R): -0.558 -0.061 -0.907 0.534 -0.532 0.306 RESID 210 (L): -2.082 0.010 0.440 -0.182 -0.455 -1.029 RESID 211 (V): 1.251 -0.301 0.094 1.284 0.521 0.217 RESID 212 (A): -0.147 -0.204 0.949 0.385 -0.634 0.193 RESID 213 (E): -1.120 -0.160 1.727 0.445 0.119 -0.067 RESID 214 (L): -1.361 -0.260 -0.271 -0.107 0.930 0.131 RESID 215 (S): -2.593 -0.341 -1.667 0.369 -0.369 -0.190 RESID 216 (L): -3.012 0.020 1.182 -0.583 0.209 -0.338 RESID 217 (Q): 1.924 -0.015 ----- -0.950 ----- 0.034 RESID 218 (P): ----- 0.058 0.925 -0.384 0.397 ----- RESID 219 (G): -0.311 ----- -0.727 -0.378 ----- 0.667 RESID 220 (V): -3.147 -0.446 0.138 -1.106 -0.077 -0.482 RESID 221 (Y): 1.202 0.128 -0.156 -1.124 0.107 -0.337 RESID 222 (A): -0.308 -0.157 0.572 0.452 -0.229 -0.316 RESID 223 (V): -1.627 -0.213 -0.965 -0.071 -0.967 -0.187 RESID 224 (H): -5.639 -0.074 -1.498 -0.542 1.235 -0.496 RESID 225 (W): -5.327 0.003 -0.703 0.013 1.034 -0.172 RESID 226 (Y): -5.858 -0.074 0.950 -1.451 -1.221 -0.129 RESID 227 (A): -3.297 -0.131 1.430 0.345 0.807 0.988 RESID 228 (G): -4.464 ----- -0.691 0.234 ----- -0.497 RESID 229 (E): -4.121 0.230 0.537 -1.628 0.113 -0.338 RESID 230 (H): 0.630 -0.035 0.005 0.125 -0.365 0.338 RESID 231 (A): 3.849 -0.107 0.829 -0.243 2.112 0.474 RESID 232 (Q): 3.033 0.173 0.747 -0.175 0.721 -0.010 RESID 233 (A): -2.865 -0.132 -0.282 0.514 1.112 -0.177 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 87 Average Difference: 1.608 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 99 Average Difference: -0.042 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 87 Average Difference: -0.094 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 92 Average Difference: 0.059 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.966 ppm Count: 81 Average Difference: -0.244 +/- 1.963 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 87 Average Difference: 0.078 +/- 0.403 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 127.222 -4.032 RESID 142 (E): HA 4.259 4.259 4.615 -0.356 RESID 142 (E): C 176.320 176.320 175.112 1.208 RESID 142 (E): CA 56.900 56.900 56.439 0.461 RESID 142 (E): CB 29.660 29.660 30.676 -1.016 RESID 142 (E): H 8.483 8.483 8.526 -0.043 RESID 143 (D): N 120.720 120.720 126.855 -6.135 RESID 143 (D): HA 4.626 4.626 4.691 -0.065 RESID 143 (D): C 176.240 176.240 175.795 0.445 RESID 143 (D): CA 54.510 54.510 54.406 0.104 RESID 143 (D): CB 29.680 29.680 41.373 -11.693 RESID 143 (D): H 8.239 8.239 8.664 -0.425 RESID 144 (E): N 120.380 120.380 122.851 -2.471 RESID 144 (E): HA 4.316 4.316 4.613 -0.297 RESID 144 (E): C 176.720 176.720 176.085 0.635 RESID 144 (E): CA 56.610 56.610 56.090 0.520 RESID 144 (E): CB 40.990 40.990 30.170 10.820 RESID 144 (E): H 8.246 8.246 8.207 0.039 RESID 145 (G): N 108.670 108.670 108.861 -0.191 RESID 145 (G): C 173.960 173.960 173.846 0.114 RESID 145 (G): CA 45.170 45.170 45.288 -0.118 RESID 145 (G): H 8.398 8.398 8.019 0.379 RESID 146 (L): N 121.370 121.370 120.852 0.518 RESID 146 (L): HA 4.363 4.363 4.733 -0.370 RESID 146 (L): C 176.740 176.740 176.345 0.395 RESID 146 (L): CA 55.130 55.130 54.111 1.019 RESID 146 (L): CB 43.170 43.170 43.298 -0.128 RESID 146 (L): H 8.114 8.114 7.614 0.500 RESID 147 (Q): N 122.480 122.480 122.009 0.471 RESID 147 (Q): HA 4.888 4.888 4.456 0.432 RESID 147 (Q): CA 52.270 52.270 52.949 -0.679 RESID 147 (Q): H 8.937 8.937 8.866 0.071 RESID 148 (P): HA 5.426 5.426 5.218 0.208 RESID 148 (P): C 177.000 177.000 175.747 1.253 RESID 148 (P): CA 61.940 61.940 62.310 -0.370 RESID 148 (P): CB 33.000 33.000 31.804 1.196 RESID 149 (Y): N 119.560 119.560 123.026 -3.466 RESID 149 (Y): HA 5.207 5.207 5.163 0.044 RESID 149 (Y): C 174.460 174.460 174.608 -0.148 RESID 149 (Y): CA 57.590 57.590 56.992 0.598 RESID 149 (Y): CB 44.730 44.730 43.027 1.703 RESID 149 (Y): H 8.879 8.879 9.282 -0.403 RESID 150 (Q): N 117.880 117.880 120.880 -3.000 RESID 150 (Q): HA 5.581 5.581 5.334 0.247 RESID 150 (Q): C 175.600 175.600 175.483 0.117 RESID 150 (Q): CA 54.000 54.000 54.574 -0.574 RESID 150 (Q): CB 32.830 32.830 31.477 1.353 RESID 150 (Q): H 9.360 9.360 9.685 -0.325 RESID 151 (V): N 120.870 120.870 126.079 -5.209 RESID 151 (V): HA 4.899 4.899 4.468 0.431 RESID 151 (V): C 173.760 173.760 174.272 -0.512 RESID 151 (V): CA 61.250 61.250 61.811 -0.561 RESID 151 (V): CB 34.910 34.910 32.611 2.299 RESID 151 (V): H 8.704 8.704 9.201 -0.497 RESID 152 (R): N 127.570 127.570 130.370 -2.800 RESID 152 (R): HA 5.507 5.507 5.016 0.491 RESID 152 (R): C 174.680 174.680 174.266 0.414 RESID 152 (R): CA 54.850 54.850 54.866 -0.016 RESID 152 (R): CB 33.540 33.540 31.357 2.183 RESID 152 (R): H 9.281 9.281 9.374 -0.093 RESID 153 (V): N 127.260 127.260 127.089 0.171 RESID 153 (V): HA 4.904 4.904 4.842 0.062 RESID 153 (V): C 174.410 174.410 173.337 1.073 RESID 153 (V): CA 60.500 60.500 59.677 0.823 RESID 153 (V): CB 35.100 35.100 35.176 -0.076 RESID 153 (V): H 9.732 9.732 9.091 0.641 RESID 154 (I): N 127.210 127.210 129.126 -1.916 RESID 154 (I): HA 5.377 5.377 5.004 0.373 RESID 154 (I): C 176.390 176.390 175.746 0.644 RESID 154 (I): CA 60.140 60.140 60.376 -0.236 RESID 154 (I): CB 38.290 38.290 38.662 -0.372 RESID 154 (I): H 8.982 8.982 8.937 0.045 RESID 155 (C): N 122.760 122.760 124.600 -1.840 RESID 155 (C): HA 5.579 5.579 5.435 0.144 RESID 155 (C): C 171.850 171.850 173.203 -1.353 RESID 155 (C): CA 54.630 54.630 55.428 -0.798 RESID 155 (C): CB 33.500 33.500 31.324 2.176 RESID 155 (C): H 9.438 9.438 9.443 -0.005 RESID 156 (R): N 119.770 119.770 121.115 -1.345 RESID 156 (R): HA 5.079 5.079 5.192 -0.113 RESID 156 (R): CA 54.050 54.050 55.118 -1.068 RESID 156 (R): H 8.521 8.521 8.707 -0.186 RESID 157 (P): HA 4.238 4.238 4.227 0.011 RESID 157 (P): C 180.150 180.150 177.536 2.614 RESID 157 (P): CA 66.520 66.520 65.558 0.962 RESID 157 (P): CB 31.590 31.590 31.799 -0.209 RESID 158 (K): N 115.210 115.210 113.611 1.599 RESID 158 (K): HA 4.251 4.251 4.239 0.012 RESID 158 (K): C 176.920 176.920 176.978 -0.058 RESID 158 (K): CA 58.360 58.360 57.589 0.771 RESID 158 (K): CB 31.810 31.810 31.887 -0.076 RESID 158 (K): H 8.496 8.496 8.448 0.048 RESID 159 (A): N 120.170 120.170 122.850 -2.680 RESID 159 (A): HA 4.529 4.529 3.285 1.244 RESID 159 (A): C 177.550 177.550 178.211 -0.661 RESID 159 (A): CA 52.330 52.330 53.880 -1.550 RESID 159 (A): CB 19.280 19.280 18.836 0.444 RESID 159 (A): H 7.910 7.910 7.855 0.055 RESID 160 (E): N 119.120 119.120 120.424 -1.304 RESID 160 (E): HA 3.550 3.550 3.832 -0.282 RESID 160 (E): C 177.560 177.560 178.408 -0.848 RESID 160 (E): CA 61.120 61.120 59.847 1.273 RESID 160 (E): CB 29.190 29.190 28.853 0.337 RESID 160 (E): H 7.554 7.554 8.157 -0.603 RESID 161 (T): N 111.740 111.740 115.130 -3.390 RESID 161 (T): HA 3.984 3.984 4.012 -0.028 RESID 161 (T): C 176.510 176.510 176.942 -0.432 RESID 161 (T): CA 66.200 66.200 66.224 -0.024 RESID 161 (T): CB 68.160 68.160 68.835 -0.675 RESID 161 (T): H 8.284 8.284 7.878 0.406 RESID 162 (Y): N 121.260 121.260 119.231 2.029 RESID 162 (Y): HA 4.423 4.423 4.574 -0.151 RESID 162 (Y): C 178.820 178.820 177.167 1.653 RESID 162 (Y): CA 60.130 60.130 59.391 0.740 RESID 162 (Y): CB 37.730 37.730 37.474 0.256 RESID 162 (Y): H 7.338 7.338 7.361 -0.023 RESID 163 (V): N 122.680 122.680 122.769 -0.089 RESID 163 (V): HA 3.542 3.542 3.806 -0.264 RESID 163 (V): C 177.950 177.950 178.163 -0.213 RESID 163 (V): CA 67.230 67.230 65.927 1.303 RESID 163 (V): CB 31.400 31.400 30.810 0.590 RESID 163 (V): H 8.410 8.410 8.260 0.150 RESID 164 (R): N 118.200 118.200 120.615 -2.415 RESID 164 (R): HA 3.673 3.673 3.960 -0.287 RESID 164 (R): C 177.490 177.490 178.235 -0.745 RESID 164 (R): CA 60.990 60.990 60.129 0.862 RESID 164 (R): CB 30.090 30.090 30.095 -0.005 RESID 164 (R): H 8.606 8.606 8.691 -0.085 RESID 165 (A): N 118.270 118.270 119.422 -1.152 RESID 165 (A): HA 4.054 4.054 4.137 -0.083 RESID 165 (A): C 180.370 180.370 179.142 1.228 RESID 165 (A): CA 55.150 55.150 54.823 0.327 RESID 165 (A): CB 17.830 17.830 18.493 -0.663 RESID 165 (A): H 7.788 7.788 7.754 0.034 RESID 166 (H): N 116.930 116.930 119.325 -2.395 RESID 166 (H): HA 4.215 4.215 4.373 -0.158 RESID 166 (H): C 177.160 177.160 177.494 -0.334 RESID 166 (H): CA 59.540 59.540 59.741 -0.201 RESID 166 (H): CB 28.940 28.940 30.151 -1.211 RESID 166 (H): H 8.191 8.191 7.877 0.314 RESID 167 (I): N 118.600 118.600 120.309 -1.709 RESID 167 (I): HA 3.495 3.495 3.620 -0.125 RESID 167 (I): C 178.680 178.680 178.108 0.572 RESID 167 (I): CA 66.610 66.610 65.952 0.658 RESID 167 (I): CB 37.740 37.740 37.951 -0.211 RESID 167 (I): H 8.237 8.237 8.668 -0.431 RESID 168 (V): N 121.960 121.960 120.473 1.487 RESID 168 (V): HA 3.414 3.414 3.686 -0.272 RESID 168 (V): C 178.450 178.450 177.718 0.732 RESID 168 (V): CA 67.200 67.200 65.924 1.276 RESID 168 (V): CB 31.550 31.550 31.951 -0.401 RESID 168 (V): H 8.589 8.589 8.121 0.468 RESID 169 (Q): N 118.920 118.920 118.492 0.428 RESID 169 (Q): HA 4.039 4.039 4.307 -0.268 RESID 169 (Q): C 179.240 179.240 178.319 0.921 RESID 169 (Q): CA 59.230 59.230 57.334 1.896 RESID 169 (Q): CB 28.300 28.300 28.284 0.016 RESID 169 (Q): H 8.228 8.228 7.681 0.547 RESID 170 (R): N 116.050 116.050 120.846 -4.796 RESID 170 (R): HA 4.258 4.258 4.155 0.103 RESID 170 (R): C 178.030 178.030 178.668 -0.638 RESID 170 (R): CA 56.160 56.160 58.342 -2.182 RESID 170 (R): CB 29.870 29.870 29.870 0.000 RESID 170 (R): H 8.017 8.017 8.338 -0.321 RESID 171 (T): N 108.860 108.860 113.327 -4.467 RESID 171 (T): HA 4.416 4.416 4.098 0.318 RESID 171 (T): C 175.260 175.260 176.673 -1.413 RESID 171 (T): CA 62.930 62.930 66.385 -3.455 RESID 171 (T): CB 68.070 68.070 68.319 -0.249 RESID 171 (T): H 7.852 7.852 8.460 -0.608 RESID 172 (S): N 116.840 116.840 118.640 -1.800 RESID 172 (S): HA 4.579 4.579 4.510 0.069 RESID 172 (S): C 175.710 175.710 177.173 -1.463 RESID 172 (S): CA 60.200 60.200 61.745 -1.545 RESID 172 (S): CB 63.300 63.300 62.570 0.730 RESID 172 (S): H 7.637 7.637 7.947 -0.310 RESID 173 (S): N 115.830 115.830 117.744 -1.914 RESID 173 (S): HA 4.537 4.537 4.358 0.179 RESID 173 (S): C 174.410 174.410 174.857 -0.447 RESID 173 (S): CA 58.670 58.670 60.614 -1.944 RESID 173 (S): CB 63.780 63.780 63.244 0.536 RESID 173 (S): H 7.936 7.936 7.719 0.217 RESID 174 (N): N 117.310 117.310 117.422 -0.112 RESID 174 (N): HA 4.743 4.743 4.836 -0.093 RESID 174 (N): C 174.430 174.430 174.289 0.141 RESID 174 (N): CA 54.000 54.000 52.266 1.734 RESID 174 (N): CB 39.000 39.000 39.132 -0.132 RESID 174 (N): H 8.113 8.113 7.554 0.559 RESID 175 (D): N 116.820 116.820 114.430 2.390 RESID 175 (D): HA 4.444 4.444 4.205 0.239 RESID 175 (D): C 174.880 174.880 173.952 0.928 RESID 175 (D): CA 55.120 55.120 55.819 -0.699 RESID 175 (D): CB 39.600 39.600 38.955 0.645 RESID 175 (D): H 8.358 8.358 7.637 0.721 RESID 176 (I): N 118.960 118.960 117.909 1.051 RESID 176 (I): HA 4.463 4.463 4.756 -0.293 RESID 176 (I): C 174.700 174.700 174.940 -0.240 RESID 176 (I): CA 60.850 60.850 60.355 0.495 RESID 176 (I): CB 40.740 40.740 40.957 -0.217 RESID 176 (I): H 7.715 7.715 8.236 -0.521 RESID 177 (T): N 122.480 122.480 121.252 1.228 RESID 177 (T): HA 4.482 4.482 4.649 -0.167 RESID 177 (T): C 173.040 173.040 173.008 0.032 RESID 177 (T): CA 62.390 62.390 60.998 1.392 RESID 177 (T): CB 70.320 70.320 70.799 -0.479 RESID 177 (T): H 8.773 8.773 9.010 -0.237 RESID 178 (L): N 129.770 129.770 125.002 4.768 RESID 178 (L): HA 4.688 4.688 4.498 0.190 RESID 178 (L): C 175.970 175.970 176.631 -0.661 RESID 178 (L): CA 54.160 54.160 55.359 -1.199 RESID 178 (L): CB 43.050 43.050 42.694 0.356 RESID 178 (L): H 9.067 9.067 8.510 0.557 RESID 179 (R): N 127.920 127.920 123.899 4.021 RESID 179 (R): HA 4.520 4.520 4.671 -0.151 RESID 179 (R): C 176.520 176.520 176.251 0.269 RESID 179 (R): CA 55.810 55.810 56.142 -0.332 RESID 179 (R): CB 30.310 30.310 32.521 -2.211 RESID 179 (R): H 9.187 9.187 9.136 0.051 RESID 180 (G): N 105.030 105.030 106.008 -0.978 RESID 180 (G): C 171.370 171.370 171.743 -0.373 RESID 180 (G): CA 45.570 45.570 45.308 0.262 RESID 180 (G): H 7.287 7.287 7.835 -0.548 RESID 181 (I): N 120.340 120.340 119.262 1.078 RESID 181 (I): HA 5.115 5.115 5.098 0.017 RESID 181 (I): C 175.000 175.000 174.689 0.311 RESID 181 (I): CA 60.620 60.620 60.313 0.307 RESID 181 (I): CB 40.910 40.910 42.042 -1.132 RESID 181 (I): H 8.495 8.495 8.351 0.144 RESID 182 (R): N 127.700 127.700 129.159 -1.459 RESID 182 (R): HA 4.949 4.949 4.834 0.115 RESID 182 (R): C 175.590 175.590 174.955 0.635 RESID 182 (R): CA 54.060 54.060 54.091 -0.031 RESID 182 (R): CB 33.500 33.500 31.967 1.533 RESID 182 (R): H 8.951 8.951 9.285 -0.334 RESID 183 (T): N 118.880 118.880 119.499 -0.619 RESID 183 (T): HA 5.434 5.434 5.458 -0.024 RESID 183 (T): C 174.210 174.210 174.498 -0.288 RESID 183 (T): CA 60.840 60.840 60.028 0.812 RESID 183 (T): CB 70.710 70.710 69.691 1.019 RESID 183 (T): H 8.849 8.849 8.521 0.328 RESID 184 (G): N 112.680 112.680 112.128 0.552 RESID 184 (G): CA 44.730 44.730 43.172 1.558 RESID 184 (G): H 8.864 8.864 8.808 0.056 RESID 185 (P): HA 4.757 4.757 4.270 0.487 RESID 185 (P): C 177.180 177.180 176.058 1.122 RESID 185 (P): CA 63.250 63.250 63.080 0.171 RESID 185 (P): CB 32.850 32.850 32.444 0.406 RESID 186 (A): N 124.210 124.210 122.845 1.365 RESID 186 (A): HA 4.544 4.544 4.449 0.095 RESID 186 (A): C 176.500 176.500 176.657 -0.157 RESID 186 (A): CA 51.380 51.380 51.306 0.074 RESID 186 (A): CB 20.990 20.990 20.917 0.073 RESID 186 (A): H 8.118 8.118 8.532 -0.414 RESID 187 (G): N 107.610 107.610 108.591 -0.981 RESID 187 (G): C 173.770 173.770 173.742 0.028 RESID 187 (G): CA 44.870 44.870 45.711 -0.841 RESID 187 (G): H 8.182 8.182 7.807 0.375 RESID 188 (D): N 118.800 118.800 122.753 -3.953 RESID 188 (D): HA 4.346 4.346 4.641 -0.295 RESID 188 (D): C 175.140 175.140 176.144 -1.004 RESID 188 (D): CA 55.300 55.300 55.855 -0.555 RESID 188 (D): CB 39.470 39.470 42.182 -2.712 RESID 188 (D): H 8.620 8.620 8.517 0.103 RESID 189 (D): N 113.460 113.460 117.740 -4.280 RESID 189 (D): HA 4.514 4.514 4.921 -0.407 RESID 189 (D): C 175.260 175.260 174.319 0.941 RESID 189 (D): CA 55.100 55.100 52.860 2.240 RESID 189 (D): CB 39.710 39.710 41.111 -1.401 RESID 189 (D): H 8.492 8.492 8.445 0.047 RESID 190 (N): N 115.840 115.840 117.564 -1.724 RESID 190 (N): HA 5.260 5.260 5.530 -0.270 RESID 190 (N): C 174.270 174.270 173.277 0.993 RESID 190 (N): CA 52.780 52.780 52.032 0.748 RESID 190 (N): CB 40.650 40.650 41.169 -0.519 RESID 190 (N): H 7.524 7.524 7.669 -0.145 RESID 191 (I): N 114.380 114.380 119.979 -5.599 RESID 191 (I): HA 4.904 4.904 4.642 0.262 RESID 191 (I): C 174.740 174.740 173.412 1.328 RESID 191 (I): CA 59.940 59.940 59.648 0.292 RESID 191 (I): CB 41.750 41.750 42.250 -0.500 RESID 191 (I): H 9.056 9.056 9.244 -0.188 RESID 192 (T): N 115.430 115.430 124.086 -8.656 RESID 192 (T): HA 5.296 5.296 5.196 0.100 RESID 192 (T): C 174.220 174.220 173.631 0.589 RESID 192 (T): CA 60.460 60.460 61.453 -0.993 RESID 192 (T): CB 70.330 70.330 69.620 0.710 RESID 192 (T): H 8.871 8.871 9.100 -0.229 RESID 193 (L): N 128.460 128.460 130.221 -1.761 RESID 193 (L): HA 5.154 5.154 4.677 0.477 RESID 193 (L): C 175.570 175.570 175.866 -0.296 RESID 193 (L): CA 53.970 53.970 54.231 -0.261 RESID 193 (L): CB 44.710 44.710 42.172 2.538 RESID 193 (L): H 9.609 9.609 9.392 0.217 RESID 194 (T): N 120.740 120.740 123.060 -2.320 RESID 194 (T): HA 5.274 5.274 4.684 0.590 RESID 194 (T): C 173.430 173.430 173.133 0.297 RESID 194 (T): CA 61.530 61.530 61.776 -0.246 RESID 194 (T): CB 69.800 69.800 68.581 1.220 RESID 194 (T): H 8.175 8.175 9.198 -1.023 RESID 195 (A): N 129.700 129.700 130.443 -0.743 RESID 195 (A): HA 5.227 5.227 4.743 0.484 RESID 195 (A): C 175.320 175.320 176.117 -0.797 RESID 195 (A): CA 49.700 49.700 50.296 -0.596 RESID 195 (A): CB 20.670 20.670 20.489 0.181 RESID 195 (A): H 9.633 9.633 9.069 0.564 RESID 196 (H): N 122.930 122.930 125.224 -2.294 RESID 196 (H): HA 4.950 4.950 4.952 -0.002 RESID 196 (H): C 173.450 173.450 174.409 -0.959 RESID 196 (H): CA 55.660 55.660 55.903 -0.243 RESID 196 (H): CB 29.660 29.660 29.368 0.292 RESID 196 (H): H 8.891 8.891 9.194 -0.303 RESID 197 (L): N 124.650 124.650 124.406 0.244 RESID 197 (L): HA 5.549 5.549 5.188 0.361 RESID 197 (L): C 176.560 176.560 175.595 0.965 RESID 197 (L): CA 53.270 53.270 53.557 -0.287 RESID 197 (L): CB 45.500 45.500 45.369 0.131 RESID 197 (L): H 9.258 9.258 9.419 -0.161 RESID 198 (L): N 121.810 121.810 120.249 1.561 RESID 198 (L): HA 5.368 5.368 5.052 0.316 RESID 198 (L): C 175.490 175.490 175.565 -0.075 RESID 198 (L): CA 54.160 54.160 53.814 0.346 RESID 198 (L): CB 46.130 46.130 44.571 1.560 RESID 198 (L): H 8.975 8.975 9.246 -0.271 RESID 199 (M): N 120.000 120.000 122.328 -2.328 RESID 199 (M): HA 5.050 5.050 4.914 0.136 RESID 199 (M): C 174.660 174.660 175.831 -1.171 RESID 199 (M): CA 54.740 54.740 54.412 0.328 RESID 199 (M): CB 37.690 37.690 35.558 2.132 RESID 199 (M): H 9.110 9.110 9.185 -0.075 RESID 200 (V): N 123.600 123.600 123.823 -0.223 RESID 200 (V): HA 4.246 4.246 3.835 0.411 RESID 200 (V): C 176.670 176.670 176.924 -0.254 RESID 200 (V): CA 62.860 62.860 64.263 -1.403 RESID 200 (V): CB 32.230 32.230 31.416 0.814 RESID 200 (V): H 8.613 8.613 7.905 0.708 RESID 201 (G): N 113.460 113.460 116.441 -2.981 RESID 201 (G): C 173.330 173.330 172.966 0.364 RESID 201 (G): CA 44.910 44.910 45.461 -0.551 RESID 201 (G): H 8.492 8.492 8.650 -0.158 RESID 202 (H): N 116.800 116.800 120.999 -4.199 RESID 202 (H): HA 4.927 4.927 4.647 0.280 RESID 202 (H): C 174.410 174.410 172.899 1.511 RESID 202 (H): CA 55.190 55.190 55.247 -0.057 RESID 202 (H): CB 28.710 28.710 30.634 -1.924 RESID 202 (H): H 8.614 8.614 8.466 0.148 RESID 203 (T): N 113.640 113.640 123.622 -9.982 RESID 203 (T): HA 4.736 4.736 4.583 0.153 RESID 203 (T): CA 58.490 58.490 59.016 -0.526 RESID 203 (T): H 7.996 7.996 8.403 -0.407 RESID 204 (P): HA 3.913 3.913 3.867 0.046 RESID 204 (P): C 177.020 177.020 177.947 -0.927 RESID 204 (P): CA 63.920 63.920 65.214 -1.294 RESID 204 (P): CB 32.910 32.910 31.744 1.167 RESID 205 (A): N 123.720 123.720 119.421 4.299 RESID 205 (A): HA 4.054 4.054 4.104 -0.050 RESID 205 (A): C 180.110 180.110 179.537 0.573 RESID 205 (A): CA 55.770 55.770 55.290 0.480 RESID 205 (A): CB 18.500 18.500 18.202 0.298 RESID 205 (A): H 8.051 8.051 8.500 -0.449 RESID 206 (K): N 115.160 115.160 118.019 -2.859 RESID 206 (K): HA 3.891 3.891 4.063 -0.172 RESID 206 (K): C 179.170 179.170 178.741 0.429 RESID 206 (K): CA 59.540 59.540 58.542 0.998 RESID 206 (K): CB 32.900 32.900 32.026 0.874 RESID 206 (K): H 8.194 8.194 7.486 0.708 RESID 207 (L): N 119.280 119.280 122.347 -3.067 RESID 207 (L): HA 3.700 3.700 3.910 -0.210 RESID 207 (L): C 177.750 177.750 178.325 -0.575 RESID 207 (L): CA 56.350 56.350 57.685 -1.335 RESID 207 (L): CB 40.110 40.110 41.381 -1.271 RESID 207 (L): H 6.923 6.923 7.513 -0.590 RESID 208 (E): N 118.550 118.550 118.599 -0.049 RESID 208 (E): HA 3.796 3.796 4.072 -0.276 RESID 208 (E): C 179.530 179.530 179.461 0.069 RESID 208 (E): CA 59.280 59.280 59.882 -0.602 RESID 208 (E): CB 28.820 28.820 29.326 -0.506 RESID 208 (E): H 7.758 7.758 8.501 -0.743 RESID 209 (R): N 118.630 118.630 119.785 -1.155 RESID 209 (R): HA 4.094 4.094 4.168 -0.074 RESID 209 (R): C 177.940 177.940 178.618 -0.678 RESID 209 (R): CA 59.010 59.010 58.926 0.084 RESID 209 (R): CB 29.760 29.760 30.335 -0.575 RESID 209 (R): H 7.771 7.771 7.914 -0.143 RESID 210 (L): N 120.460 120.460 121.225 -0.765 RESID 210 (L): HA 4.138 4.138 4.111 0.027 RESID 210 (L): C 178.400 178.400 178.311 0.089 RESID 210 (L): CA 58.150 58.150 58.115 0.035 RESID 210 (L): CB 41.440 41.440 42.078 -0.638 RESID 210 (L): H 7.228 7.228 7.851 -0.623 RESID 211 (V): N 117.460 117.460 115.700 1.760 RESID 211 (V): HA 3.494 3.494 3.689 -0.195 RESID 211 (V): C 177.680 177.680 177.544 0.136 RESID 211 (V): CA 66.920 66.920 66.166 0.754 RESID 211 (V): CB 31.120 31.120 31.160 -0.039 RESID 211 (V): H 8.321 8.321 8.364 -0.043 RESID 212 (A): N 123.460 123.460 124.281 -0.821 RESID 212 (A): HA 4.081 4.081 4.086 -0.005 RESID 212 (A): C 180.700 180.700 179.876 0.824 RESID 212 (A): CA 55.200 55.200 54.997 0.203 RESID 212 (A): CB 17.910 17.910 18.371 -0.461 RESID 212 (A): H 8.009 8.009 7.922 0.087 RESID 213 (E): N 117.380 117.380 119.954 -2.574 RESID 213 (E): HA 3.971 3.971 4.087 -0.116 RESID 213 (E): C 180.650 180.650 178.814 1.836 RESID 213 (E): CA 59.150 59.150 59.038 0.112 RESID 213 (E): CB 29.600 29.600 29.898 -0.298 RESID 213 (E): H 8.017 8.017 8.069 -0.052 RESID 214 (L): N 119.310 119.310 119.927 -0.617 RESID 214 (L): HA 3.932 3.932 4.237 -0.305 RESID 214 (L): C 178.180 178.180 178.816 -0.636 RESID 214 (L): CA 57.630 57.630 57.689 -0.059 RESID 214 (L): CB 42.670 42.670 41.595 1.075 RESID 214 (L): H 8.358 8.358 8.273 0.085 RESID 215 (S): N 111.790 111.790 114.851 -3.061 RESID 215 (S): HA 3.971 3.971 4.289 -0.318 RESID 215 (S): C 174.270 174.270 176.206 -1.936 RESID 215 (S): CA 61.210 61.210 60.741 0.469 RESID 215 (S): CB 63.170 63.170 63.224 -0.054 RESID 215 (S): H 7.987 7.987 8.298 -0.311 RESID 216 (L): N 118.370 118.370 121.345 -2.975 RESID 216 (L): HA 4.324 4.324 4.256 0.068 RESID 216 (L): C 177.760 177.760 177.181 0.579 RESID 216 (L): CA 54.470 54.470 55.176 -0.706 RESID 216 (L): CB 42.580 42.580 41.748 0.832 RESID 216 (L): H 6.947 6.947 7.736 -0.789 RESID 217 (Q): N 120.780 120.780 118.676 2.104 RESID 217 (Q): HA 4.272 4.272 4.281 -0.009 RESID 217 (Q): CA 53.500 53.500 54.420 -0.920 RESID 217 (Q): H 7.409 7.409 7.364 0.045 RESID 218 (P): HA 4.293 4.293 4.191 0.102 RESID 218 (P): C 177.710 177.710 176.930 0.780 RESID 218 (P): CA 63.530 63.530 63.862 -0.332 RESID 218 (P): CB 31.460 31.460 31.045 0.415 RESID 219 (G): N 110.660 110.660 111.299 -0.639 RESID 219 (G): C 172.680 172.680 172.987 -0.307 RESID 219 (G): CA 45.080 45.080 45.083 -0.003 RESID 219 (G): H 8.732 8.732 8.086 0.646 RESID 220 (V): N 119.020 119.020 120.849 -1.829 RESID 220 (V): HA 3.879 3.879 4.233 -0.354 RESID 220 (V): C 175.700 175.700 175.185 0.515 RESID 220 (V): CA 63.000 63.000 62.669 0.332 RESID 220 (V): CB 31.620 31.620 32.299 -0.679 RESID 220 (V): H 7.317 7.317 7.590 -0.273 RESID 221 (Y): N 127.780 127.780 125.841 1.939 RESID 221 (Y): HA 4.682 4.682 4.423 0.259 RESID 221 (Y): C 175.600 175.600 175.789 -0.189 RESID 221 (Y): CA 58.600 58.600 60.291 -1.692 RESID 221 (Y): CB 39.840 39.840 39.465 0.375 RESID 221 (Y): H 8.954 8.954 9.054 -0.100 RESID 222 (A): N 119.070 119.070 118.069 1.001 RESID 222 (A): HA 4.612 4.612 4.536 0.076 RESID 222 (A): C 175.320 175.320 174.594 0.726 RESID 222 (A): CA 52.220 52.220 51.975 0.245 RESID 222 (A): CB 22.480 22.480 21.882 0.598 RESID 222 (A): H 7.739 7.739 7.848 -0.109 RESID 223 (V): N 118.890 118.890 119.192 -0.302 RESID 223 (V): HA 5.115 5.115 5.030 0.085 RESID 223 (V): C 173.530 173.530 174.006 -0.476 RESID 223 (V): CA 60.650 60.650 60.900 -0.250 RESID 223 (V): CB 33.960 33.960 34.955 -0.995 RESID 223 (V): H 8.256 8.256 8.122 0.134 RESID 224 (H): N 122.500 122.500 126.071 -3.571 RESID 224 (H): HA 5.017 5.017 4.982 0.035 RESID 224 (H): C 172.680 172.680 173.688 -1.008 RESID 224 (H): CA 54.340 54.340 54.487 -0.147 RESID 224 (H): CB 33.650 33.650 33.495 0.155 RESID 224 (H): H 8.845 8.845 9.043 -0.198 RESID 225 (W): N 119.250 119.250 122.747 -3.497 RESID 225 (W): HA 5.906 5.906 5.855 0.051 RESID 225 (W): C 173.420 173.420 173.953 -0.533 RESID 225 (W): CA 54.410 54.410 54.955 -0.545 RESID 225 (W): CB 32.790 32.790 31.727 1.063 RESID 225 (W): H 8.324 8.324 8.350 -0.026 RESID 226 (Y): N 116.780 116.780 122.931 -6.151 RESID 226 (Y): HA 4.605 4.605 4.825 -0.220 RESID 226 (Y): C 174.770 174.770 174.288 0.482 RESID 226 (Y): CA 56.580 56.580 57.841 -1.261 RESID 226 (Y): CB 41.800 41.800 43.070 -1.270 RESID 226 (Y): H 9.155 9.155 9.436 -0.281 RESID 227 (A): N 125.910 125.910 128.578 -2.668 RESID 227 (A): HA 4.626 4.626 4.693 -0.067 RESID 227 (A): C 177.920 177.920 177.252 0.668 RESID 227 (A): CA 52.140 52.140 52.327 -0.187 RESID 227 (A): CB 20.020 20.020 19.750 0.270 RESID 227 (A): H 9.100 9.100 8.410 0.690 RESID 228 (G): N 109.640 109.640 110.249 -0.609 RESID 228 (G): C 173.140 173.140 172.829 0.311 RESID 228 (G): CA 44.940 44.940 44.913 0.027 RESID 228 (G): H 7.998 7.998 8.346 -0.348 RESID 229 (E): N 118.720 118.720 117.749 0.971 RESID 229 (E): HA 4.296 4.296 4.631 -0.335 RESID 229 (E): C 176.240 176.240 175.286 0.954 RESID 229 (E): CA 56.200 56.200 56.018 0.182 RESID 229 (E): CB 30.410 30.410 30.193 0.217 RESID 229 (E): H 8.416 8.416 8.530 -0.114 RESID 230 (H): N 118.440 118.440 120.607 -2.167 RESID 230 (H): HA 4.626 4.626 4.700 -0.074 RESID 230 (H): C 173.960 173.960 173.967 -0.007 RESID 230 (H): CA 54.960 54.960 55.797 -0.837 RESID 230 (H): CB 29.210 29.210 29.490 -0.280 RESID 230 (H): H 8.360 8.360 8.191 0.169 RESID 231 (A): N 125.560 125.560 128.630 -3.070 RESID 231 (A): HA 4.171 4.171 4.297 -0.126 RESID 231 (A): C 177.280 177.280 176.817 0.463 RESID 231 (A): CA 52.510 52.510 52.134 0.376 RESID 231 (A): CB 19.130 19.130 19.029 0.101 RESID 231 (A): H 8.356 8.356 8.704 -0.348 RESID 232 (Q): N 119.610 119.610 123.869 -4.259 RESID 232 (Q): HA 4.226 4.226 4.365 -0.139 RESID 232 (Q): C 175.300 175.300 174.851 0.449 RESID 232 (Q): CA 55.630 55.630 54.906 0.724 RESID 232 (Q): CB 29.410 29.410 29.871 -0.461 RESID 232 (Q): H 8.177 8.177 8.065 0.112 RESID 233 (A): N 125.510 125.510 129.593 -4.083 RESID 233 (A): HA 4.237 4.237 4.356 -0.119 RESID 233 (A): C 176.520 176.520 176.897 -0.377 RESID 233 (A): CA 52.480 52.480 51.789 0.691 RESID 233 (A): CB 19.210 19.210 18.425 0.785 RESID 233 (A): H 8.256 8.256 8.637 -0.381 N HA C CA CB H RESID 143 (D): -6.135 -0.065 0.445 0.104 -11.693 -0.425 RESID 144 (E): -2.471 -0.297 0.635 0.520 10.820 0.039 RESID 145 (G): -0.191 ----- 0.114 -0.118 ----- 0.379 RESID 146 (L): 0.518 -0.370 0.395 1.019 -0.128 0.500 RESID 147 (Q): 0.471 0.432 ----- -0.679 ----- 0.071 RESID 148 (P): ----- 0.208 1.253 -0.370 1.196 ----- RESID 149 (Y): -3.466 0.044 -0.148 0.598 1.703 -0.403 RESID 150 (Q): -3.000 0.247 0.117 -0.574 1.353 -0.325 RESID 151 (V): -5.209 0.431 -0.512 -0.561 2.299 -0.497 RESID 152 (R): -2.800 0.491 0.414 -0.016 2.183 -0.093 RESID 153 (V): 0.171 0.062 1.073 0.823 -0.076 0.641 RESID 154 (I): -1.916 0.373 0.644 -0.236 -0.372 0.045 RESID 155 (C): -1.840 0.144 -1.353 -0.798 2.176 -0.005 RESID 156 (R): -1.345 -0.113 ----- -1.068 ----- -0.186 RESID 157 (P): ----- 0.011 2.614 0.962 -0.209 ----- RESID 158 (K): 1.599 0.012 -0.058 0.771 -0.076 0.048 RESID 159 (A): -2.680 1.244 -0.661 -1.550 0.444 0.055 RESID 160 (E): -1.304 -0.282 -0.848 1.273 0.337 -0.603 RESID 161 (T): -3.390 -0.028 -0.432 -0.024 -0.675 0.406 RESID 162 (Y): 2.029 -0.151 1.653 0.740 0.256 -0.023 RESID 163 (V): -0.089 -0.264 -0.213 1.303 0.590 0.150 RESID 164 (R): -2.415 -0.287 -0.745 0.862 -0.005 -0.085 RESID 165 (A): -1.152 -0.083 1.228 0.327 -0.663 0.034 RESID 166 (H): -2.395 -0.158 -0.334 -0.201 -1.211 0.314 RESID 167 (I): -1.709 -0.125 0.572 0.658 -0.211 -0.431 RESID 168 (V): 1.487 -0.272 0.732 1.276 -0.401 0.468 RESID 169 (Q): 0.428 -0.268 0.921 1.896 0.016 0.547 RESID 170 (R): -4.796 0.103 -0.638 -2.182 0.000 -0.321 RESID 171 (T): -4.467 0.318 -1.413 -3.455 -0.249 -0.608 RESID 172 (S): -1.800 0.069 -1.463 -1.545 0.730 -0.310 RESID 173 (S): -1.914 0.179 -0.447 -1.944 0.536 0.217 RESID 174 (N): -0.112 -0.093 0.141 1.734 -0.132 0.559 RESID 175 (D): 2.390 0.239 0.928 -0.699 0.645 0.721 RESID 176 (I): 1.051 -0.293 -0.240 0.495 -0.217 -0.521 RESID 177 (T): 1.228 -0.167 0.032 1.392 -0.479 -0.237 RESID 178 (L): 4.768 0.190 -0.661 -1.199 0.356 0.557 RESID 179 (R): 4.021 -0.151 0.269 -0.332 -2.211 0.051 RESID 180 (G): -0.978 ----- -0.373 0.262 ----- -0.548 RESID 181 (I): 1.078 0.017 0.311 0.307 -1.132 0.144 RESID 182 (R): -1.459 0.115 0.635 -0.031 1.533 -0.334 RESID 183 (T): -0.619 -0.024 -0.288 0.812 1.019 0.328 RESID 184 (G): 0.552 ----- ----- 1.558 ----- 0.056 RESID 185 (P): ----- 0.487 1.122 0.171 0.406 ----- RESID 186 (A): 1.365 0.095 -0.157 0.074 0.073 -0.414 RESID 187 (G): -0.981 ----- 0.028 -0.841 ----- 0.375 RESID 188 (D): -3.953 -0.295 -1.004 -0.555 -2.712 0.103 RESID 189 (D): -4.280 -0.407 0.941 2.240 -1.401 0.047 RESID 190 (N): -1.724 -0.270 0.993 0.748 -0.519 -0.145 RESID 191 (I): -5.599 0.262 1.328 0.292 -0.500 -0.188 RESID 192 (T): -8.656 0.100 0.589 -0.993 0.710 -0.229 RESID 193 (L): -1.761 0.477 -0.296 -0.261 2.538 0.217 RESID 194 (T): -2.320 0.590 0.297 -0.246 1.220 -1.023 RESID 195 (A): -0.743 0.484 -0.797 -0.596 0.181 0.564 RESID 196 (H): -2.294 -0.002 -0.959 -0.243 0.292 -0.303 RESID 197 (L): 0.244 0.361 0.965 -0.287 0.131 -0.161 RESID 198 (L): 1.561 0.316 -0.075 0.346 1.560 -0.271 RESID 199 (M): -2.328 0.136 -1.171 0.328 2.132 -0.075 RESID 200 (V): -0.223 0.411 -0.254 -1.403 0.814 0.708 RESID 201 (G): -2.981 ----- 0.364 -0.551 ----- -0.158 RESID 202 (H): -4.199 0.280 1.511 -0.057 -1.924 0.148 RESID 203 (T): -9.982 0.153 ----- -0.526 ----- -0.407 RESID 204 (P): ----- 0.046 -0.927 -1.294 1.167 ----- RESID 205 (A): 4.299 -0.050 0.573 0.480 0.298 -0.449 RESID 206 (K): -2.859 -0.172 0.429 0.998 0.874 0.708 RESID 207 (L): -3.067 -0.210 -0.575 -1.335 -1.271 -0.590 RESID 208 (E): -0.049 -0.276 0.069 -0.602 -0.506 -0.743 RESID 209 (R): -1.155 -0.074 -0.678 0.084 -0.575 -0.143 RESID 210 (L): -0.765 0.027 0.089 0.035 -0.638 -0.623 RESID 211 (V): 1.760 -0.195 0.136 0.754 -0.039 -0.043 RESID 212 (A): -0.821 -0.005 0.824 0.203 -0.461 0.087 RESID 213 (E): -2.574 -0.116 1.836 0.112 -0.298 -0.052 RESID 214 (L): -0.617 -0.305 -0.636 -0.059 1.075 0.085 RESID 215 (S): -3.061 -0.318 -1.936 0.469 -0.054 -0.311 RESID 216 (L): -2.975 0.068 0.579 -0.706 0.832 -0.789 RESID 217 (Q): 2.104 -0.009 ----- -0.920 ----- 0.045 RESID 218 (P): ----- 0.102 0.780 -0.332 0.415 ----- RESID 219 (G): -0.639 ----- -0.307 -0.003 ----- 0.646 RESID 220 (V): -1.829 -0.354 0.515 0.332 -0.679 -0.273 RESID 221 (Y): 1.939 0.259 -0.189 -1.692 0.375 -0.100 RESID 222 (A): 1.001 0.076 0.726 0.245 0.598 -0.109 RESID 223 (V): -0.302 0.085 -0.476 -0.250 -0.995 0.134 RESID 224 (H): -3.571 0.035 -1.008 -0.147 0.155 -0.198 RESID 225 (W): -3.497 0.051 -0.533 -0.545 1.063 -0.026 RESID 226 (Y): -6.151 -0.220 0.482 -1.261 -1.270 -0.281 RESID 227 (A): -2.668 -0.067 0.668 -0.187 0.270 0.690 RESID 228 (G): -0.609 ----- 0.311 0.027 ----- -0.348 RESID 229 (E): 0.971 -0.335 0.954 0.182 0.217 -0.114 RESID 230 (H): -2.167 -0.074 -0.007 -0.837 -0.280 0.169 RESID 231 (A): -3.070 -0.126 0.463 0.376 0.101 -0.348 RESID 232 (Q): -4.259 -0.139 0.449 0.724 -0.461 0.112 RESID 233 (A): -4.083 -0.119 -0.377 0.691 0.785 -0.381 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 87 Average Difference: 1.488 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 99 Average Difference: -0.034 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 87 Average Difference: -0.128 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 92 Average Difference: 0.046 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 2.029 ppm Count: 81 Average Difference: -0.132 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 87 Average Difference: 0.047 +/- 0.380 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 124.469 -1.279 RESID 142 (E): HA 4.259 4.259 4.649 -0.390 RESID 142 (E): C 176.320 176.320 175.765 0.555 RESID 142 (E): CA 56.900 56.900 55.981 0.919 RESID 142 (E): CB 29.660 29.660 31.863 -2.203 RESID 142 (E): H 8.483 8.483 8.415 0.068 RESID 143 (D): N 120.720 120.720 123.862 -3.142 RESID 143 (D): HA 4.626 4.626 4.612 0.014 RESID 143 (D): C 176.240 176.240 176.075 0.165 RESID 143 (D): CA 54.510 54.510 54.879 -0.369 RESID 143 (D): CB 29.680 29.680 40.689 -11.009 RESID 143 (D): H 8.239 8.239 8.701 -0.462 RESID 144 (E): N 120.380 120.380 120.846 -0.466 RESID 144 (E): HA 4.316 4.316 4.536 -0.220 RESID 144 (E): C 176.720 176.720 176.750 -0.030 RESID 144 (E): CA 56.610 56.610 55.966 0.644 RESID 144 (E): CB 40.990 40.990 30.204 10.786 RESID 144 (E): H 8.246 8.246 8.124 0.122 RESID 145 (G): N 108.670 108.670 107.743 0.927 RESID 145 (G): C 173.960 173.960 173.446 0.514 RESID 145 (G): CA 45.170 45.170 45.330 -0.160 RESID 145 (G): H 8.398 8.398 7.960 0.438 RESID 146 (L): N 121.370 121.370 120.082 1.288 RESID 146 (L): HA 4.363 4.363 4.957 -0.594 RESID 146 (L): C 176.740 176.740 175.503 1.237 RESID 146 (L): CA 55.130 55.130 53.623 1.507 RESID 146 (L): CB 43.170 43.170 44.315 -1.145 RESID 146 (L): H 8.114 8.114 7.532 0.582 RESID 147 (Q): N 122.480 122.480 120.179 2.301 RESID 147 (Q): HA 4.888 4.888 4.497 0.391 RESID 147 (Q): CA 52.270 52.270 52.128 0.142 RESID 147 (Q): H 8.937 8.937 8.580 0.357 RESID 148 (P): HA 5.426 5.426 5.108 0.318 RESID 148 (P): C 177.000 177.000 175.655 1.345 RESID 148 (P): CA 61.940 61.940 62.437 -0.497 RESID 148 (P): CB 33.000 33.000 31.728 1.272 RESID 149 (Y): N 119.560 119.560 123.502 -3.942 RESID 149 (Y): HA 5.207 5.207 5.287 -0.080 RESID 149 (Y): C 174.460 174.460 174.938 -0.478 RESID 149 (Y): CA 57.590 57.590 56.412 1.178 RESID 149 (Y): CB 44.730 44.730 42.686 2.044 RESID 149 (Y): H 8.879 8.879 9.434 -0.555 RESID 150 (Q): N 117.880 117.880 121.194 -3.314 RESID 150 (Q): HA 5.581 5.581 5.757 -0.176 RESID 150 (Q): C 175.600 175.600 174.960 0.640 RESID 150 (Q): CA 54.000 54.000 53.976 0.024 RESID 150 (Q): CB 32.830 32.830 31.602 1.228 RESID 150 (Q): H 9.360 9.360 9.794 -0.434 RESID 151 (V): N 120.870 120.870 125.855 -4.985 RESID 151 (V): HA 4.899 4.899 4.497 0.402 RESID 151 (V): C 173.760 173.760 174.295 -0.535 RESID 151 (V): CA 61.250 61.250 61.514 -0.264 RESID 151 (V): CB 34.910 34.910 32.813 2.097 RESID 151 (V): H 8.704 8.704 9.289 -0.585 RESID 152 (R): N 127.570 127.570 129.972 -2.402 RESID 152 (R): HA 5.507 5.507 5.227 0.280 RESID 152 (R): C 174.680 174.680 174.136 0.544 RESID 152 (R): CA 54.850 54.850 54.531 0.319 RESID 152 (R): CB 33.540 33.540 32.088 1.452 RESID 152 (R): H 9.281 9.281 9.343 -0.062 RESID 153 (V): N 127.260 127.260 126.754 0.506 RESID 153 (V): HA 4.904 4.904 4.769 0.135 RESID 153 (V): C 174.410 174.410 173.216 1.194 RESID 153 (V): CA 60.500 60.500 59.948 0.552 RESID 153 (V): CB 35.100 35.100 35.576 -0.476 RESID 153 (V): H 9.732 9.732 9.157 0.575 RESID 154 (I): N 127.210 127.210 128.870 -1.660 RESID 154 (I): HA 5.377 5.377 4.797 0.580 RESID 154 (I): C 176.390 176.390 175.235 1.155 RESID 154 (I): CA 60.140 60.140 59.864 0.276 RESID 154 (I): CB 38.290 38.290 38.393 -0.103 RESID 154 (I): H 8.982 8.982 9.004 -0.022 RESID 155 (C): N 122.760 122.760 124.757 -1.997 RESID 155 (C): HA 5.579 5.579 5.589 -0.010 RESID 155 (C): C 171.850 171.850 174.086 -2.236 RESID 155 (C): CA 54.630 54.630 55.735 -1.105 RESID 155 (C): CB 33.500 33.500 31.587 1.913 RESID 155 (C): H 9.438 9.438 9.363 0.075 RESID 156 (R): N 119.770 119.770 120.642 -0.872 RESID 156 (R): HA 5.079 5.079 4.991 0.088 RESID 156 (R): CA 54.050 54.050 55.217 -1.167 RESID 156 (R): H 8.521 8.521 8.664 -0.143 RESID 157 (P): HA 4.238 4.238 4.328 -0.090 RESID 157 (P): C 180.150 180.150 177.744 2.406 RESID 157 (P): CA 66.520 66.520 65.348 1.172 RESID 157 (P): CB 31.590 31.590 31.777 -0.187 RESID 158 (K): N 115.210 115.210 115.275 -0.065 RESID 158 (K): HA 4.251 4.251 4.114 0.137 RESID 158 (K): C 176.920 176.920 177.362 -0.442 RESID 158 (K): CA 58.360 58.360 58.843 -0.483 RESID 158 (K): CB 31.810 31.810 31.950 -0.140 RESID 158 (K): H 8.496 8.496 8.539 -0.043 RESID 159 (A): N 120.170 120.170 121.776 -1.606 RESID 159 (A): HA 4.529 4.529 3.264 1.265 RESID 159 (A): C 177.550 177.550 178.326 -0.776 RESID 159 (A): CA 52.330 52.330 53.773 -1.443 RESID 159 (A): CB 19.280 19.280 18.824 0.456 RESID 159 (A): H 7.910 7.910 7.517 0.393 RESID 160 (E): N 119.120 119.120 120.324 -1.204 RESID 160 (E): HA 3.550 3.550 3.867 -0.317 RESID 160 (E): C 177.560 177.560 178.516 -0.956 RESID 160 (E): CA 61.120 61.120 59.782 1.338 RESID 160 (E): CB 29.190 29.190 28.964 0.226 RESID 160 (E): H 7.554 7.554 8.213 -0.659 RESID 161 (T): N 111.740 111.740 115.410 -3.670 RESID 161 (T): HA 3.984 3.984 3.981 0.003 RESID 161 (T): C 176.510 176.510 176.824 -0.314 RESID 161 (T): CA 66.200 66.200 66.477 -0.277 RESID 161 (T): CB 68.160 68.160 68.811 -0.651 RESID 161 (T): H 8.284 8.284 7.575 0.709 RESID 162 (Y): N 121.260 121.260 118.800 2.460 RESID 162 (Y): HA 4.423 4.423 4.594 -0.171 RESID 162 (Y): C 178.820 178.820 177.399 1.421 RESID 162 (Y): CA 60.130 60.130 59.260 0.870 RESID 162 (Y): CB 37.730 37.730 37.613 0.117 RESID 162 (Y): H 7.338 7.338 7.345 -0.007 RESID 163 (V): N 122.680 122.680 122.303 0.377 RESID 163 (V): HA 3.542 3.542 3.768 -0.226 RESID 163 (V): C 177.950 177.950 177.797 0.153 RESID 163 (V): CA 67.230 67.230 66.027 1.203 RESID 163 (V): CB 31.400 31.400 31.006 0.394 RESID 163 (V): H 8.410 8.410 8.342 0.068 RESID 164 (R): N 118.200 118.200 120.744 -2.544 RESID 164 (R): HA 3.673 3.673 3.993 -0.320 RESID 164 (R): C 177.490 177.490 178.268 -0.778 RESID 164 (R): CA 60.990 60.990 60.104 0.886 RESID 164 (R): CB 30.090 30.090 30.107 -0.017 RESID 164 (R): H 8.606 8.606 8.564 0.042 RESID 165 (A): N 118.270 118.270 119.761 -1.491 RESID 165 (A): HA 4.054 4.054 4.160 -0.106 RESID 165 (A): C 180.370 180.370 179.509 0.861 RESID 165 (A): CA 55.150 55.150 54.825 0.325 RESID 165 (A): CB 17.830 17.830 18.222 -0.392 RESID 165 (A): H 7.788 7.788 7.753 0.035 RESID 166 (H): N 116.930 116.930 119.487 -2.557 RESID 166 (H): HA 4.215 4.215 4.372 -0.157 RESID 166 (H): C 177.160 177.160 177.545 -0.385 RESID 166 (H): CA 59.540 59.540 59.875 -0.335 RESID 166 (H): CB 28.940 28.940 30.146 -1.206 RESID 166 (H): H 8.191 8.191 7.741 0.450 RESID 167 (I): N 118.600 118.600 120.130 -1.530 RESID 167 (I): HA 3.495 3.495 3.741 -0.246 RESID 167 (I): C 178.680 178.680 178.268 0.412 RESID 167 (I): CA 66.610 66.610 65.790 0.820 RESID 167 (I): CB 37.740 37.740 37.996 -0.256 RESID 167 (I): H 8.237 8.237 8.871 -0.634 RESID 168 (V): N 121.960 121.960 117.507 4.453 RESID 168 (V): HA 3.414 3.414 3.877 -0.463 RESID 168 (V): C 178.450 178.450 177.973 0.477 RESID 168 (V): CA 67.200 67.200 65.225 1.975 RESID 168 (V): CB 31.550 31.550 30.916 0.634 RESID 168 (V): H 8.589 8.589 8.005 0.584 RESID 169 (Q): N 118.920 118.920 120.927 -2.007 RESID 169 (Q): HA 4.039 4.039 4.045 -0.006 RESID 169 (Q): C 179.240 179.240 177.999 1.241 RESID 169 (Q): CA 59.230 59.230 58.792 0.438 RESID 169 (Q): CB 28.300 28.300 28.845 -0.545 RESID 169 (Q): H 8.228 8.228 7.702 0.526 RESID 170 (R): N 116.050 116.050 120.895 -4.845 RESID 170 (R): HA 4.258 4.258 3.973 0.285 RESID 170 (R): C 178.030 178.030 178.674 -0.644 RESID 170 (R): CA 56.160 56.160 58.893 -2.733 RESID 170 (R): CB 29.870 29.870 29.809 0.061 RESID 170 (R): H 8.017 8.017 8.557 -0.540 RESID 171 (T): N 108.860 108.860 111.273 -2.413 RESID 171 (T): HA 4.416 4.416 4.060 0.356 RESID 171 (T): C 175.260 175.260 176.417 -1.157 RESID 171 (T): CA 62.930 62.930 66.607 -3.677 RESID 171 (T): CB 68.070 68.070 68.000 0.070 RESID 171 (T): H 7.852 7.852 8.392 -0.540 RESID 172 (S): N 116.840 116.840 118.135 -1.295 RESID 172 (S): HA 4.579 4.579 4.251 0.328 RESID 172 (S): C 175.710 175.710 177.057 -1.347 RESID 172 (S): CA 60.200 60.200 60.966 -0.766 RESID 172 (S): CB 63.300 63.300 62.833 0.467 RESID 172 (S): H 7.637 7.637 7.720 -0.083 RESID 173 (S): N 115.830 115.830 118.071 -2.241 RESID 173 (S): HA 4.537 4.537 4.358 0.179 RESID 173 (S): C 174.410 174.410 175.342 -0.932 RESID 173 (S): CA 58.670 58.670 60.961 -2.291 RESID 173 (S): CB 63.780 63.780 63.576 0.204 RESID 173 (S): H 7.936 7.936 7.764 0.172 RESID 174 (N): N 117.310 117.310 118.364 -1.054 RESID 174 (N): HA 4.743 4.743 4.905 -0.162 RESID 174 (N): C 174.430 174.430 174.006 0.424 RESID 174 (N): CA 54.000 54.000 53.068 0.932 RESID 174 (N): CB 39.000 39.000 38.410 0.590 RESID 174 (N): H 8.113 8.113 7.649 0.464 RESID 175 (D): N 116.820 116.820 114.324 2.496 RESID 175 (D): HA 4.444 4.444 4.241 0.203 RESID 175 (D): C 174.880 174.880 174.404 0.476 RESID 175 (D): CA 55.120 55.120 55.867 -0.747 RESID 175 (D): CB 39.600 39.600 39.399 0.201 RESID 175 (D): H 8.358 8.358 8.176 0.182 RESID 176 (I): N 118.960 118.960 117.353 1.607 RESID 176 (I): HA 4.463 4.463 4.868 -0.405 RESID 176 (I): C 174.700 174.700 174.956 -0.256 RESID 176 (I): CA 60.850 60.850 60.169 0.681 RESID 176 (I): CB 40.740 40.740 41.300 -0.560 RESID 176 (I): H 7.715 7.715 8.058 -0.343 RESID 177 (T): N 122.480 122.480 122.064 0.416 RESID 177 (T): HA 4.482 4.482 4.624 -0.142 RESID 177 (T): C 173.040 173.040 173.093 -0.053 RESID 177 (T): CA 62.390 62.390 61.287 1.103 RESID 177 (T): CB 70.320 70.320 70.148 0.172 RESID 177 (T): H 8.773 8.773 8.998 -0.225 RESID 178 (L): N 129.770 129.770 126.760 3.010 RESID 178 (L): HA 4.688 4.688 4.449 0.239 RESID 178 (L): C 175.970 175.970 177.289 -1.319 RESID 178 (L): CA 54.160 54.160 54.890 -0.730 RESID 178 (L): CB 43.050 43.050 42.786 0.264 RESID 178 (L): H 9.067 9.067 8.720 0.347 RESID 179 (R): N 127.920 127.920 122.866 5.054 RESID 179 (R): HA 4.520 4.520 4.491 0.029 RESID 179 (R): C 176.520 176.520 176.510 0.010 RESID 179 (R): CA 55.810 55.810 56.358 -0.548 RESID 179 (R): CB 30.310 30.310 30.909 -0.599 RESID 179 (R): H 9.187 9.187 8.870 0.317 RESID 180 (G): N 105.030 105.030 105.470 -0.440 RESID 180 (G): C 171.370 171.370 171.748 -0.378 RESID 180 (G): CA 45.570 45.570 45.147 0.423 RESID 180 (G): H 7.287 7.287 7.599 -0.312 RESID 181 (I): N 120.340 120.340 120.022 0.318 RESID 181 (I): HA 5.115 5.115 4.609 0.506 RESID 181 (I): C 175.000 175.000 174.810 0.190 RESID 181 (I): CA 60.620 60.620 60.491 0.129 RESID 181 (I): CB 40.910 40.910 40.530 0.380 RESID 181 (I): H 8.495 8.495 8.406 0.089 RESID 182 (R): N 127.700 127.700 129.407 -1.707 RESID 182 (R): HA 4.949 4.949 4.658 0.291 RESID 182 (R): C 175.590 175.590 174.576 1.014 RESID 182 (R): CA 54.060 54.060 55.227 -1.167 RESID 182 (R): CB 33.500 33.500 31.625 1.875 RESID 182 (R): H 8.951 8.951 9.154 -0.203 RESID 183 (T): N 118.880 118.880 121.215 -2.335 RESID 183 (T): HA 5.434 5.434 5.568 -0.134 RESID 183 (T): C 174.210 174.210 174.024 0.186 RESID 183 (T): CA 60.840 60.840 59.733 1.107 RESID 183 (T): CB 70.710 70.710 70.675 0.035 RESID 183 (T): H 8.849 8.849 8.383 0.466 RESID 184 (G): N 112.680 112.680 114.269 -1.589 RESID 184 (G): CA 44.730 44.730 43.477 1.253 RESID 184 (G): H 8.864 8.864 8.863 0.001 RESID 185 (P): HA 4.757 4.757 4.503 0.254 RESID 185 (P): C 177.180 177.180 176.167 1.013 RESID 185 (P): CA 63.250 63.250 62.699 0.551 RESID 185 (P): CB 32.850 32.850 32.395 0.455 RESID 186 (A): N 124.210 124.210 124.711 -0.501 RESID 186 (A): HA 4.544 4.544 4.403 0.141 RESID 186 (A): C 176.500 176.500 177.609 -1.109 RESID 186 (A): CA 51.380 51.380 51.406 -0.026 RESID 186 (A): CB 20.990 20.990 19.940 1.050 RESID 186 (A): H 8.118 8.118 8.819 -0.701 RESID 187 (G): N 107.610 107.610 108.141 -0.531 RESID 187 (G): C 173.770 173.770 175.038 -1.268 RESID 187 (G): CA 44.870 44.870 45.221 -0.351 RESID 187 (G): H 8.182 8.182 7.934 0.248 RESID 188 (D): N 118.800 118.800 122.997 -4.197 RESID 188 (D): HA 4.346 4.346 4.475 -0.129 RESID 188 (D): C 175.140 175.140 176.590 -1.450 RESID 188 (D): CA 55.300 55.300 56.100 -0.800 RESID 188 (D): CB 39.470 39.470 41.076 -1.606 RESID 188 (D): H 8.620 8.620 8.315 0.305 RESID 189 (D): N 113.460 113.460 116.682 -3.222 RESID 189 (D): HA 4.514 4.514 4.771 -0.257 RESID 189 (D): C 175.260 175.260 173.954 1.306 RESID 189 (D): CA 55.100 55.100 53.906 1.194 RESID 189 (D): CB 39.710 39.710 41.169 -1.459 RESID 189 (D): H 8.492 8.492 8.375 0.117 RESID 190 (N): N 115.840 115.840 117.017 -1.177 RESID 190 (N): HA 5.260 5.260 5.390 -0.130 RESID 190 (N): C 174.270 174.270 172.988 1.282 RESID 190 (N): CA 52.780 52.780 52.361 0.419 RESID 190 (N): CB 40.650 40.650 41.651 -1.001 RESID 190 (N): H 7.524 7.524 7.774 -0.250 RESID 191 (I): N 114.380 114.380 119.348 -4.968 RESID 191 (I): HA 4.904 4.904 4.650 0.254 RESID 191 (I): C 174.740 174.740 173.925 0.815 RESID 191 (I): CA 59.940 59.940 60.053 -0.113 RESID 191 (I): CB 41.750 41.750 42.876 -1.125 RESID 191 (I): H 9.056 9.056 9.205 -0.149 RESID 192 (T): N 115.430 115.430 121.652 -6.222 RESID 192 (T): HA 5.296 5.296 5.238 0.058 RESID 192 (T): C 174.220 174.220 173.267 0.953 RESID 192 (T): CA 60.460 60.460 60.201 0.259 RESID 192 (T): CB 70.330 70.330 69.836 0.494 RESID 192 (T): H 8.871 8.871 9.046 -0.175 RESID 193 (L): N 128.460 128.460 130.575 -2.115 RESID 193 (L): HA 5.154 5.154 4.833 0.321 RESID 193 (L): C 175.570 175.570 175.770 -0.200 RESID 193 (L): CA 53.970 53.970 54.122 -0.152 RESID 193 (L): CB 44.710 44.710 42.981 1.729 RESID 193 (L): H 9.609 9.609 9.324 0.285 RESID 194 (T): N 120.740 120.740 123.203 -2.463 RESID 194 (T): HA 5.274 5.274 5.076 0.198 RESID 194 (T): C 173.430 173.430 173.497 -0.067 RESID 194 (T): CA 61.530 61.530 61.669 -0.140 RESID 194 (T): CB 69.800 69.800 69.097 0.703 RESID 194 (T): H 8.175 8.175 9.398 -1.223 RESID 195 (A): N 129.700 129.700 130.150 -0.450 RESID 195 (A): HA 5.227 5.227 4.950 0.277 RESID 195 (A): C 175.320 175.320 175.431 -0.111 RESID 195 (A): CA 49.700 49.700 50.236 -0.536 RESID 195 (A): CB 20.670 20.670 21.151 -0.481 RESID 195 (A): H 9.633 9.633 9.240 0.393 RESID 196 (H): N 122.930 122.930 125.615 -2.685 RESID 196 (H): HA 4.950 4.950 5.690 -0.740 RESID 196 (H): C 173.450 173.450 173.954 -0.504 RESID 196 (H): CA 55.660 55.660 53.534 2.126 RESID 196 (H): CB 29.660 29.660 31.479 -1.819 RESID 196 (H): H 8.891 8.891 9.215 -0.324 RESID 197 (L): N 124.650 124.650 126.308 -1.658 RESID 197 (L): HA 5.549 5.549 5.087 0.462 RESID 197 (L): C 176.560 176.560 175.423 1.137 RESID 197 (L): CA 53.270 53.270 52.843 0.427 RESID 197 (L): CB 45.500 45.500 45.699 -0.199 RESID 197 (L): H 9.258 9.258 9.617 -0.359 RESID 198 (L): N 121.810 121.810 120.066 1.744 RESID 198 (L): HA 5.368 5.368 5.103 0.265 RESID 198 (L): C 175.490 175.490 175.179 0.311 RESID 198 (L): CA 54.160 54.160 53.779 0.382 RESID 198 (L): CB 46.130 46.130 44.887 1.243 RESID 198 (L): H 8.975 8.975 9.194 -0.219 RESID 199 (M): N 120.000 120.000 123.711 -3.711 RESID 199 (M): HA 5.050 5.050 5.323 -0.273 RESID 199 (M): C 174.660 174.660 175.052 -0.392 RESID 199 (M): CA 54.740 54.740 53.717 1.023 RESID 199 (M): CB 37.690 37.690 36.603 1.087 RESID 199 (M): H 9.110 9.110 8.799 0.311 RESID 200 (V): N 123.600 123.600 126.211 -2.611 RESID 200 (V): HA 4.246 4.246 3.653 0.593 RESID 200 (V): C 176.670 176.670 176.465 0.205 RESID 200 (V): CA 62.860 62.860 64.610 -1.750 RESID 200 (V): CB 32.230 32.230 31.124 1.106 RESID 200 (V): H 8.613 8.613 8.461 0.152 RESID 201 (G): N 113.460 113.460 117.207 -3.747 RESID 201 (G): C 173.330 173.330 172.791 0.539 RESID 201 (G): CA 44.910 44.910 45.176 -0.266 RESID 201 (G): H 8.492 8.492 8.246 0.246 RESID 202 (H): N 116.800 116.800 121.973 -5.173 RESID 202 (H): HA 4.927 4.927 4.691 0.236 RESID 202 (H): C 174.410 174.410 173.075 1.335 RESID 202 (H): CA 55.190 55.190 55.329 -0.139 RESID 202 (H): CB 28.710 28.710 30.753 -2.043 RESID 202 (H): H 8.614 8.614 8.486 0.128 RESID 203 (T): N 113.640 113.640 122.548 -8.908 RESID 203 (T): HA 4.736 4.736 4.819 -0.083 RESID 203 (T): CA 58.490 58.490 60.278 -1.788 RESID 203 (T): H 7.996 7.996 8.194 -0.198 RESID 204 (P): HA 3.913 3.913 4.167 -0.254 RESID 204 (P): C 177.020 177.020 178.027 -1.007 RESID 204 (P): CA 63.920 63.920 65.385 -1.465 RESID 204 (P): CB 32.910 32.910 31.879 1.031 RESID 205 (A): N 123.720 123.720 118.946 4.774 RESID 205 (A): HA 4.054 4.054 4.088 -0.034 RESID 205 (A): C 180.110 180.110 179.418 0.692 RESID 205 (A): CA 55.770 55.770 54.507 1.263 RESID 205 (A): CB 18.500 18.500 18.399 0.101 RESID 205 (A): H 8.051 8.051 8.260 -0.209 RESID 206 (K): N 115.160 115.160 119.697 -4.537 RESID 206 (K): HA 3.891 3.891 4.038 -0.147 RESID 206 (K): C 179.170 179.170 178.578 0.592 RESID 206 (K): CA 59.540 59.540 59.095 0.445 RESID 206 (K): CB 32.900 32.900 32.325 0.575 RESID 206 (K): H 8.194 8.194 7.330 0.864 RESID 207 (L): N 119.280 119.280 120.406 -1.126 RESID 207 (L): HA 3.700 3.700 3.817 -0.117 RESID 207 (L): C 177.750 177.750 177.986 -0.236 RESID 207 (L): CA 56.350 56.350 57.670 -1.320 RESID 207 (L): CB 40.110 40.110 41.141 -1.031 RESID 207 (L): H 6.923 6.923 7.608 -0.685 RESID 208 (E): N 118.550 118.550 119.126 -0.576 RESID 208 (E): HA 3.796 3.796 3.819 -0.023 RESID 208 (E): C 179.530 179.530 179.208 0.322 RESID 208 (E): CA 59.280 59.280 59.716 -0.436 RESID 208 (E): CB 28.820 28.820 29.424 -0.604 RESID 208 (E): H 7.758 7.758 7.938 -0.180 RESID 209 (R): N 118.630 118.630 119.219 -0.589 RESID 209 (R): HA 4.094 4.094 4.122 -0.028 RESID 209 (R): C 177.940 177.940 178.811 -0.871 RESID 209 (R): CA 59.010 59.010 59.265 -0.255 RESID 209 (R): CB 29.760 29.760 30.322 -0.562 RESID 209 (R): H 7.771 7.771 8.117 -0.346 RESID 210 (L): N 120.460 120.460 118.512 1.948 RESID 210 (L): HA 4.138 4.138 4.295 -0.157 RESID 210 (L): C 178.400 178.400 178.373 0.027 RESID 210 (L): CA 58.150 58.150 58.120 0.030 RESID 210 (L): CB 41.440 41.440 41.357 0.083 RESID 210 (L): H 7.228 7.228 7.640 -0.412 RESID 211 (V): N 117.460 117.460 119.727 -2.267 RESID 211 (V): HA 3.494 3.494 3.626 -0.132 RESID 211 (V): C 177.680 177.680 177.007 0.673 RESID 211 (V): CA 66.920 66.920 65.543 1.377 RESID 211 (V): CB 31.120 31.120 31.387 -0.267 RESID 211 (V): H 8.321 8.321 8.579 -0.258 RESID 212 (A): N 123.460 123.460 123.458 0.002 RESID 212 (A): HA 4.081 4.081 4.100 -0.019 RESID 212 (A): C 180.700 180.700 179.852 0.848 RESID 212 (A): CA 55.200 55.200 54.956 0.244 RESID 212 (A): CB 17.910 17.910 18.173 -0.263 RESID 212 (A): H 8.009 8.009 7.653 0.356 RESID 213 (E): N 117.380 117.380 120.053 -2.673 RESID 213 (E): HA 3.971 3.971 4.024 -0.053 RESID 213 (E): C 180.650 180.650 178.934 1.716 RESID 213 (E): CA 59.150 59.150 59.173 -0.023 RESID 213 (E): CB 29.600 29.600 29.669 -0.069 RESID 213 (E): H 8.017 8.017 7.725 0.292 RESID 214 (L): N 119.310 119.310 118.252 1.058 RESID 214 (L): HA 3.932 3.932 4.048 -0.116 RESID 214 (L): C 178.180 178.180 179.189 -1.009 RESID 214 (L): CA 57.630 57.630 57.601 0.029 RESID 214 (L): CB 42.670 42.670 42.003 0.667 RESID 214 (L): H 8.358 8.358 8.264 0.094 RESID 215 (S): N 111.790 111.790 113.693 -1.903 RESID 215 (S): HA 3.971 3.971 4.346 -0.375 RESID 215 (S): C 174.270 174.270 175.830 -1.560 RESID 215 (S): CA 61.210 61.210 60.655 0.555 RESID 215 (S): CB 63.170 63.170 63.512 -0.342 RESID 215 (S): H 7.987 7.987 8.042 -0.055 RESID 216 (L): N 118.370 118.370 120.352 -1.982 RESID 216 (L): HA 4.324 4.324 4.352 -0.028 RESID 216 (L): C 177.760 177.760 177.471 0.289 RESID 216 (L): CA 54.470 54.470 55.247 -0.777 RESID 216 (L): CB 42.580 42.580 42.112 0.468 RESID 216 (L): H 6.947 6.947 7.883 -0.936 RESID 217 (Q): N 120.780 120.780 121.659 -0.879 RESID 217 (Q): HA 4.272 4.272 4.392 -0.120 RESID 217 (Q): CA 53.500 53.500 53.127 0.373 RESID 217 (Q): H 7.409 7.409 7.485 -0.076 RESID 218 (P): HA 4.293 4.293 4.290 0.003 RESID 218 (P): C 177.710 177.710 176.777 0.933 RESID 218 (P): CA 63.530 63.530 63.722 -0.192 RESID 218 (P): CB 31.460 31.460 31.681 -0.221 RESID 219 (G): N 110.660 110.660 110.809 -0.149 RESID 219 (G): C 172.680 172.680 173.668 -0.988 RESID 219 (G): CA 45.080 45.080 45.082 -0.002 RESID 219 (G): H 8.732 8.732 8.164 0.568 RESID 220 (V): N 119.020 119.020 122.202 -3.182 RESID 220 (V): HA 3.879 3.879 4.079 -0.200 RESID 220 (V): C 175.700 175.700 175.433 0.267 RESID 220 (V): CA 63.000 63.000 64.434 -1.434 RESID 220 (V): CB 31.620 31.620 32.023 -0.403 RESID 220 (V): H 7.317 7.317 7.496 -0.179 RESID 221 (Y): N 127.780 127.780 126.466 1.314 RESID 221 (Y): HA 4.682 4.682 4.473 0.209 RESID 221 (Y): C 175.600 175.600 175.724 -0.124 RESID 221 (Y): CA 58.600 58.600 60.407 -1.808 RESID 221 (Y): CB 39.840 39.840 39.550 0.290 RESID 221 (Y): H 8.954 8.954 9.260 -0.306 RESID 222 (A): N 119.070 119.070 118.613 0.457 RESID 222 (A): HA 4.612 4.612 4.757 -0.145 RESID 222 (A): C 175.320 175.320 174.837 0.483 RESID 222 (A): CA 52.220 52.220 51.620 0.600 RESID 222 (A): CB 22.480 22.480 22.737 -0.257 RESID 222 (A): H 7.739 7.739 8.002 -0.263 RESID 223 (V): N 118.890 118.890 119.077 -0.187 RESID 223 (V): HA 5.115 5.115 5.159 -0.044 RESID 223 (V): C 173.530 173.530 174.239 -0.709 RESID 223 (V): CA 60.650 60.650 61.004 -0.354 RESID 223 (V): CB 33.960 33.960 35.049 -1.089 RESID 223 (V): H 8.256 8.256 8.375 -0.119 RESID 224 (H): N 122.500 122.500 127.010 -4.510 RESID 224 (H): HA 5.017 5.017 4.887 0.130 RESID 224 (H): C 172.680 172.680 173.198 -0.518 RESID 224 (H): CA 54.340 54.340 56.212 -1.872 RESID 224 (H): CB 33.650 33.650 33.128 0.522 RESID 224 (H): H 8.845 8.845 9.202 -0.357 RESID 225 (W): N 119.250 119.250 125.197 -5.947 RESID 225 (W): HA 5.906 5.906 5.527 0.379 RESID 225 (W): C 173.420 173.420 174.057 -0.637 RESID 225 (W): CA 54.410 54.410 54.964 -0.554 RESID 225 (W): CB 32.790 32.790 32.270 0.520 RESID 225 (W): H 8.324 8.324 7.947 0.377 RESID 226 (Y): N 116.780 116.780 120.669 -3.889 RESID 226 (Y): HA 4.605 4.605 4.593 0.012 RESID 226 (Y): C 174.770 174.770 173.628 1.142 RESID 226 (Y): CA 56.580 56.580 58.074 -1.494 RESID 226 (Y): CB 41.800 41.800 42.814 -1.014 RESID 226 (Y): H 9.155 9.155 9.311 -0.156 RESID 227 (A): N 125.910 125.910 130.041 -4.131 RESID 227 (A): HA 4.626 4.626 5.061 -0.435 RESID 227 (A): C 177.920 177.920 176.133 1.787 RESID 227 (A): CA 52.140 52.140 51.389 0.751 RESID 227 (A): CB 20.020 20.020 19.716 0.304 RESID 227 (A): H 9.100 9.100 8.238 0.862 RESID 228 (G): N 109.640 109.640 114.149 -4.509 RESID 228 (G): C 173.140 173.140 173.517 -0.377 RESID 228 (G): CA 44.940 44.940 44.719 0.221 RESID 228 (G): H 7.998 7.998 8.551 -0.553 RESID 229 (E): N 118.720 118.720 121.949 -3.229 RESID 229 (E): HA 4.296 4.296 4.266 0.030 RESID 229 (E): C 176.240 176.240 177.075 -0.835 RESID 229 (E): CA 56.200 56.200 57.104 -0.904 RESID 229 (E): CB 30.410 30.410 30.008 0.402 RESID 229 (E): H 8.416 8.416 8.548 -0.132 RESID 230 (H): N 118.440 118.440 119.652 -1.212 RESID 230 (H): HA 4.626 4.626 4.511 0.115 RESID 230 (H): C 173.960 173.960 175.164 -1.204 RESID 230 (H): CA 54.960 54.960 57.041 -2.080 RESID 230 (H): CB 29.210 29.210 30.897 -1.687 RESID 230 (H): H 8.360 8.360 8.336 0.024 RESID 231 (A): N 125.560 125.560 119.961 5.599 RESID 231 (A): HA 4.171 4.171 4.810 -0.639 RESID 231 (A): C 177.280 177.280 175.808 1.472 RESID 231 (A): CA 52.510 52.510 52.679 -0.169 RESID 231 (A): CB 19.130 19.130 19.518 -0.388 RESID 231 (A): H 8.356 8.356 8.563 -0.207 RESID 232 (Q): N 119.610 119.610 121.438 -1.828 RESID 232 (Q): HA 4.226 4.226 4.464 -0.238 RESID 232 (Q): C 175.300 175.300 174.938 0.362 RESID 232 (Q): CA 55.630 55.630 55.261 0.369 RESID 232 (Q): CB 29.410 29.410 27.886 1.524 RESID 232 (Q): H 8.177 8.177 8.924 -0.747 RESID 233 (A): N 125.510 125.510 126.585 -1.075 RESID 233 (A): HA 4.237 4.237 4.589 -0.352 RESID 233 (A): C 176.520 176.520 175.442 1.078 RESID 233 (A): CA 52.480 52.480 52.071 0.409 RESID 233 (A): CB 19.210 19.210 20.971 -1.761 RESID 233 (A): H 8.256 8.256 7.726 0.530 N HA C CA CB H RESID 143 (D): -3.142 0.014 0.165 -0.369 -11.009 -0.462 RESID 144 (E): -0.466 -0.220 -0.030 0.644 10.786 0.122 RESID 145 (G): 0.927 ----- 0.514 -0.160 ----- 0.438 RESID 146 (L): 1.288 -0.594 1.237 1.507 -1.145 0.582 RESID 147 (Q): 2.301 0.391 ----- 0.142 ----- 0.357 RESID 148 (P): ----- 0.318 1.345 -0.497 1.272 ----- RESID 149 (Y): -3.942 -0.080 -0.478 1.178 2.044 -0.555 RESID 150 (Q): -3.314 -0.176 0.640 0.024 1.228 -0.434 RESID 151 (V): -4.985 0.402 -0.535 -0.264 2.097 -0.585 RESID 152 (R): -2.402 0.280 0.544 0.319 1.452 -0.062 RESID 153 (V): 0.506 0.135 1.194 0.552 -0.476 0.575 RESID 154 (I): -1.660 0.580 1.155 0.276 -0.103 -0.022 RESID 155 (C): -1.997 -0.010 -2.236 -1.105 1.913 0.075 RESID 156 (R): -0.872 0.088 ----- -1.167 ----- -0.143 RESID 157 (P): ----- -0.090 2.406 1.172 -0.187 ----- RESID 158 (K): -0.065 0.137 -0.442 -0.483 -0.140 -0.043 RESID 159 (A): -1.606 1.265 -0.776 -1.443 0.456 0.393 RESID 160 (E): -1.204 -0.317 -0.956 1.338 0.226 -0.659 RESID 161 (T): -3.670 0.003 -0.314 -0.277 -0.651 0.709 RESID 162 (Y): 2.460 -0.171 1.421 0.870 0.117 -0.007 RESID 163 (V): 0.377 -0.226 0.153 1.203 0.394 0.068 RESID 164 (R): -2.544 -0.320 -0.778 0.886 -0.017 0.042 RESID 165 (A): -1.491 -0.106 0.861 0.325 -0.392 0.035 RESID 166 (H): -2.557 -0.157 -0.385 -0.335 -1.206 0.450 RESID 167 (I): -1.530 -0.246 0.412 0.820 -0.256 -0.634 RESID 168 (V): 4.453 -0.463 0.477 1.975 0.634 0.584 RESID 169 (Q): -2.007 -0.006 1.241 0.438 -0.545 0.526 RESID 170 (R): -4.845 0.285 -0.644 -2.733 0.061 -0.540 RESID 171 (T): -2.413 0.356 -1.157 -3.677 0.070 -0.540 RESID 172 (S): -1.295 0.328 -1.347 -0.766 0.467 -0.083 RESID 173 (S): -2.241 0.179 -0.932 -2.291 0.204 0.172 RESID 174 (N): -1.054 -0.162 0.424 0.932 0.590 0.464 RESID 175 (D): 2.496 0.203 0.476 -0.747 0.201 0.182 RESID 176 (I): 1.607 -0.405 -0.256 0.681 -0.560 -0.343 RESID 177 (T): 0.416 -0.142 -0.053 1.103 0.172 -0.225 RESID 178 (L): 3.010 0.239 -1.319 -0.730 0.264 0.347 RESID 179 (R): 5.054 0.029 0.010 -0.548 -0.599 0.317 RESID 180 (G): -0.440 ----- -0.378 0.423 ----- -0.312 RESID 181 (I): 0.318 0.506 0.190 0.129 0.380 0.089 RESID 182 (R): -1.707 0.291 1.014 -1.167 1.875 -0.203 RESID 183 (T): -2.335 -0.134 0.186 1.107 0.035 0.466 RESID 184 (G): -1.589 ----- ----- 1.253 ----- 0.001 RESID 185 (P): ----- 0.254 1.013 0.551 0.455 ----- RESID 186 (A): -0.501 0.141 -1.109 -0.026 1.050 -0.701 RESID 187 (G): -0.531 ----- -1.268 -0.351 ----- 0.248 RESID 188 (D): -4.197 -0.129 -1.450 -0.800 -1.606 0.305 RESID 189 (D): -3.222 -0.257 1.306 1.194 -1.459 0.117 RESID 190 (N): -1.177 -0.130 1.282 0.419 -1.001 -0.250 RESID 191 (I): -4.968 0.254 0.815 -0.113 -1.125 -0.149 RESID 192 (T): -6.222 0.058 0.953 0.259 0.494 -0.175 RESID 193 (L): -2.115 0.321 -0.200 -0.152 1.729 0.285 RESID 194 (T): -2.463 0.198 -0.067 -0.140 0.703 -1.223 RESID 195 (A): -0.450 0.277 -0.111 -0.536 -0.481 0.393 RESID 196 (H): -2.685 -0.740 -0.504 2.126 -1.819 -0.324 RESID 197 (L): -1.658 0.462 1.137 0.427 -0.199 -0.359 RESID 198 (L): 1.744 0.265 0.311 0.382 1.243 -0.219 RESID 199 (M): -3.711 -0.273 -0.392 1.023 1.087 0.311 RESID 200 (V): -2.611 0.593 0.205 -1.750 1.106 0.152 RESID 201 (G): -3.747 ----- 0.539 -0.266 ----- 0.246 RESID 202 (H): -5.173 0.236 1.335 -0.139 -2.043 0.128 RESID 203 (T): -8.908 -0.083 ----- -1.788 ----- -0.198 RESID 204 (P): ----- -0.254 -1.007 -1.465 1.031 ----- RESID 205 (A): 4.774 -0.034 0.692 1.263 0.101 -0.209 RESID 206 (K): -4.537 -0.147 0.592 0.445 0.575 0.864 RESID 207 (L): -1.126 -0.117 -0.236 -1.320 -1.031 -0.685 RESID 208 (E): -0.576 -0.023 0.322 -0.436 -0.604 -0.180 RESID 209 (R): -0.589 -0.028 -0.871 -0.255 -0.562 -0.346 RESID 210 (L): 1.948 -0.157 0.027 0.030 0.083 -0.412 RESID 211 (V): -2.267 -0.132 0.673 1.377 -0.267 -0.258 RESID 212 (A): 0.002 -0.019 0.848 0.244 -0.263 0.356 RESID 213 (E): -2.673 -0.053 1.716 -0.023 -0.069 0.292 RESID 214 (L): 1.058 -0.116 -1.009 0.029 0.667 0.094 RESID 215 (S): -1.903 -0.375 -1.560 0.555 -0.342 -0.055 RESID 216 (L): -1.982 -0.028 0.289 -0.777 0.468 -0.936 RESID 217 (Q): -0.879 -0.120 ----- 0.373 ----- -0.076 RESID 218 (P): ----- 0.003 0.933 -0.192 -0.221 ----- RESID 219 (G): -0.149 ----- -0.988 -0.002 ----- 0.568 RESID 220 (V): -3.182 -0.200 0.267 -1.434 -0.403 -0.179 RESID 221 (Y): 1.314 0.209 -0.124 -1.808 0.290 -0.306 RESID 222 (A): 0.457 -0.145 0.483 0.600 -0.257 -0.263 RESID 223 (V): -0.187 -0.044 -0.709 -0.354 -1.089 -0.119 RESID 224 (H): -4.510 0.130 -0.518 -1.872 0.522 -0.357 RESID 225 (W): -5.947 0.379 -0.637 -0.554 0.520 0.377 RESID 226 (Y): -3.889 0.012 1.142 -1.494 -1.014 -0.156 RESID 227 (A): -4.131 -0.435 1.787 0.751 0.304 0.862 RESID 228 (G): -4.509 ----- -0.377 0.221 ----- -0.553 RESID 229 (E): -3.229 0.030 -0.835 -0.904 0.402 -0.132 RESID 230 (H): -1.212 0.115 -1.204 -2.080 -1.687 0.024 RESID 231 (A): 5.599 -0.639 1.472 -0.169 -0.388 -0.207 RESID 232 (Q): -1.828 -0.238 0.362 0.369 1.524 -0.747 RESID 233 (A): -1.075 -0.352 1.078 0.409 -1.761 0.530 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 87 Average Difference: 1.394 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 99 Average Difference: -0.018 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 87 Average Difference: -0.115 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 92 Average Difference: 0.073 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.954 ppm Count: 81 Average Difference: -0.026 +/- 1.966 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 87 Average Difference: 0.028 +/- 0.411 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 125.878 -2.688 RESID 142 (E): HA 4.259 4.259 4.557 -0.298 RESID 142 (E): C 176.320 176.320 175.439 0.881 RESID 142 (E): CA 56.900 56.900 55.670 1.230 RESID 142 (E): CB 29.660 29.660 31.639 -1.979 RESID 142 (E): H 8.483 8.483 8.575 -0.092 RESID 143 (D): N 120.720 120.720 121.616 -0.896 RESID 143 (D): HA 4.626 4.626 4.466 0.160 RESID 143 (D): C 176.240 176.240 175.619 0.621 RESID 143 (D): CA 54.510 54.510 54.284 0.226 RESID 143 (D): CB 29.680 29.680 40.121 -10.441 RESID 143 (D): H 8.239 8.239 8.543 -0.304 RESID 144 (E): N 120.380 120.380 120.245 0.135 RESID 144 (E): HA 4.316 4.316 4.572 -0.256 RESID 144 (E): C 176.720 176.720 175.221 1.499 RESID 144 (E): CA 56.610 56.610 56.450 0.160 RESID 144 (E): CB 40.990 40.990 30.099 10.891 RESID 144 (E): H 8.246 8.246 7.967 0.279 RESID 145 (G): N 108.670 108.670 107.483 1.187 RESID 145 (G): C 173.960 173.960 173.495 0.465 RESID 145 (G): CA 45.170 45.170 45.396 -0.226 RESID 145 (G): H 8.398 8.398 7.994 0.404 RESID 146 (L): N 121.370 121.370 121.289 0.081 RESID 146 (L): HA 4.363 4.363 4.495 -0.132 RESID 146 (L): C 176.740 176.740 176.087 0.653 RESID 146 (L): CA 55.130 55.130 54.271 0.859 RESID 146 (L): CB 43.170 43.170 43.124 0.046 RESID 146 (L): H 8.114 8.114 7.762 0.352 RESID 147 (Q): N 122.480 122.480 122.106 0.374 RESID 147 (Q): HA 4.888 4.888 4.527 0.361 RESID 147 (Q): CA 52.270 52.270 52.636 -0.366 RESID 147 (Q): H 8.937 8.937 8.706 0.231 RESID 148 (P): HA 5.426 5.426 5.026 0.400 RESID 148 (P): C 177.000 177.000 175.460 1.540 RESID 148 (P): CA 61.940 61.940 62.482 -0.542 RESID 148 (P): CB 33.000 33.000 31.203 1.797 RESID 149 (Y): N 119.560 119.560 125.013 -5.453 RESID 149 (Y): HA 5.207 5.207 4.901 0.306 RESID 149 (Y): C 174.460 174.460 175.626 -1.166 RESID 149 (Y): CA 57.590 57.590 57.376 0.214 RESID 149 (Y): CB 44.730 44.730 40.578 4.152 RESID 149 (Y): H 8.879 8.879 9.362 -0.483 RESID 150 (Q): N 117.880 117.880 121.216 -3.336 RESID 150 (Q): HA 5.581 5.581 4.853 0.728 RESID 150 (Q): C 175.600 175.600 174.925 0.675 RESID 150 (Q): CA 54.000 54.000 54.046 -0.046 RESID 150 (Q): CB 32.830 32.830 29.530 3.300 RESID 150 (Q): H 9.360 9.360 9.657 -0.297 RESID 151 (V): N 120.870 120.870 126.553 -5.683 RESID 151 (V): HA 4.899 4.899 4.593 0.306 RESID 151 (V): C 173.760 173.760 174.652 -0.892 RESID 151 (V): CA 61.250 61.250 61.534 -0.284 RESID 151 (V): CB 34.910 34.910 31.583 3.327 RESID 151 (V): H 8.704 8.704 9.095 -0.391 RESID 152 (R): N 127.570 127.570 127.758 -0.188 RESID 152 (R): HA 5.507 5.507 5.362 0.145 RESID 152 (R): C 174.680 174.680 174.737 -0.057 RESID 152 (R): CA 54.850 54.850 54.000 0.850 RESID 152 (R): CB 33.540 33.540 31.318 2.222 RESID 152 (R): H 9.281 9.281 9.363 -0.082 RESID 153 (V): N 127.260 127.260 125.411 1.849 RESID 153 (V): HA 4.904 4.904 4.855 0.049 RESID 153 (V): C 174.410 174.410 173.341 1.069 RESID 153 (V): CA 60.500 60.500 59.608 0.892 RESID 153 (V): CB 35.100 35.100 34.782 0.318 RESID 153 (V): H 9.732 9.732 9.014 0.718 RESID 154 (I): N 127.210 127.210 129.112 -1.902 RESID 154 (I): HA 5.377 5.377 5.184 0.193 RESID 154 (I): C 176.390 176.390 174.556 1.834 RESID 154 (I): CA 60.140 60.140 59.284 0.856 RESID 154 (I): CB 38.290 38.290 39.169 -0.879 RESID 154 (I): H 8.982 8.982 8.763 0.219 RESID 155 (C): N 122.760 122.760 125.817 -3.057 RESID 155 (C): HA 5.579 5.579 5.393 0.186 RESID 155 (C): C 171.850 171.850 173.195 -1.345 RESID 155 (C): CA 54.630 54.630 56.040 -1.410 RESID 155 (C): CB 33.500 33.500 31.545 1.955 RESID 155 (C): H 9.438 9.438 9.241 0.197 RESID 156 (R): N 119.770 119.770 120.172 -0.402 RESID 156 (R): HA 5.079 5.079 5.001 0.078 RESID 156 (R): CA 54.050 54.050 54.600 -0.550 RESID 156 (R): H 8.521 8.521 8.469 0.052 RESID 157 (P): HA 4.238 4.238 4.123 0.115 RESID 157 (P): C 180.150 180.150 178.071 2.079 RESID 157 (P): CA 66.520 66.520 65.997 0.523 RESID 157 (P): CB 31.590 31.590 31.817 -0.227 RESID 158 (K): N 115.210 115.210 114.334 0.876 RESID 158 (K): HA 4.251 4.251 4.118 0.133 RESID 158 (K): C 176.920 176.920 177.501 -0.581 RESID 158 (K): CA 58.360 58.360 58.380 -0.021 RESID 158 (K): CB 31.810 31.810 31.818 -0.008 RESID 158 (K): H 8.496 8.496 8.522 -0.026 RESID 159 (A): N 120.170 120.170 122.380 -2.210 RESID 159 (A): HA 4.529 4.529 3.004 1.525 RESID 159 (A): C 177.550 177.550 178.353 -0.803 RESID 159 (A): CA 52.330 52.330 54.048 -1.718 RESID 159 (A): CB 19.280 19.280 18.343 0.937 RESID 159 (A): H 7.910 7.910 7.465 0.445 RESID 160 (E): N 119.120 119.120 119.923 -0.803 RESID 160 (E): HA 3.550 3.550 3.841 -0.291 RESID 160 (E): C 177.560 177.560 178.443 -0.883 RESID 160 (E): CA 61.120 61.120 59.666 1.454 RESID 160 (E): CB 29.190 29.190 28.844 0.346 RESID 160 (E): H 7.554 7.554 7.691 -0.137 RESID 161 (T): N 111.740 111.740 114.488 -2.748 RESID 161 (T): HA 3.984 3.984 4.075 -0.091 RESID 161 (T): C 176.510 176.510 177.042 -0.532 RESID 161 (T): CA 66.200 66.200 66.501 -0.301 RESID 161 (T): CB 68.160 68.160 68.689 -0.529 RESID 161 (T): H 8.284 8.284 8.066 0.218 RESID 162 (Y): N 121.260 121.260 120.218 1.042 RESID 162 (Y): HA 4.423 4.423 4.635 -0.212 RESID 162 (Y): C 178.820 178.820 177.398 1.422 RESID 162 (Y): CA 60.130 60.130 59.634 0.496 RESID 162 (Y): CB 37.730 37.730 37.146 0.584 RESID 162 (Y): H 7.338 7.338 7.341 -0.003 RESID 163 (V): N 122.680 122.680 123.063 -0.383 RESID 163 (V): HA 3.542 3.542 3.722 -0.180 RESID 163 (V): C 177.950 177.950 177.782 0.168 RESID 163 (V): CA 67.230 67.230 67.231 -0.001 RESID 163 (V): CB 31.400 31.400 31.332 0.068 RESID 163 (V): H 8.410 8.410 8.336 0.074 RESID 164 (R): N 118.200 118.200 120.290 -2.090 RESID 164 (R): HA 3.673 3.673 3.937 -0.264 RESID 164 (R): C 177.490 177.490 178.158 -0.668 RESID 164 (R): CA 60.990 60.990 59.947 1.043 RESID 164 (R): CB 30.090 30.090 30.142 -0.052 RESID 164 (R): H 8.606 8.606 8.687 -0.081 RESID 165 (A): N 118.270 118.270 120.352 -2.082 RESID 165 (A): HA 4.054 4.054 4.085 -0.031 RESID 165 (A): C 180.370 180.370 179.496 0.874 RESID 165 (A): CA 55.150 55.150 55.094 0.056 RESID 165 (A): CB 17.830 17.830 18.049 -0.219 RESID 165 (A): H 7.788 7.788 7.707 0.081 RESID 166 (H): N 116.930 116.930 119.480 -2.550 RESID 166 (H): HA 4.215 4.215 4.351 -0.136 RESID 166 (H): C 177.160 177.160 177.708 -0.548 RESID 166 (H): CA 59.540 59.540 59.819 -0.279 RESID 166 (H): CB 28.940 28.940 29.968 -1.028 RESID 166 (H): H 8.191 8.191 7.837 0.354 RESID 167 (I): N 118.600 118.600 119.833 -1.233 RESID 167 (I): HA 3.495 3.495 3.634 -0.139 RESID 167 (I): C 178.680 178.680 178.313 0.367 RESID 167 (I): CA 66.610 66.610 65.700 0.910 RESID 167 (I): CB 37.740 37.740 37.858 -0.118 RESID 167 (I): H 8.237 8.237 8.501 -0.264 RESID 168 (V): N 121.960 121.960 121.129 0.831 RESID 168 (V): HA 3.414 3.414 3.696 -0.282 RESID 168 (V): C 178.450 178.450 178.523 -0.073 RESID 168 (V): CA 67.200 67.200 66.824 0.376 RESID 168 (V): CB 31.550 31.550 31.428 0.122 RESID 168 (V): H 8.589 8.589 8.148 0.441 RESID 169 (Q): N 118.920 118.920 118.714 0.206 RESID 169 (Q): HA 4.039 4.039 3.979 0.060 RESID 169 (Q): C 179.240 179.240 178.474 0.766 RESID 169 (Q): CA 59.230 59.230 59.273 -0.043 RESID 169 (Q): CB 28.300 28.300 28.475 -0.175 RESID 169 (Q): H 8.228 8.228 8.110 0.118 RESID 170 (R): N 116.050 116.050 118.793 -2.743 RESID 170 (R): HA 4.258 4.258 4.296 -0.038 RESID 170 (R): C 178.030 178.030 178.573 -0.543 RESID 170 (R): CA 56.160 56.160 58.372 -2.212 RESID 170 (R): CB 29.870 29.870 30.332 -0.462 RESID 170 (R): H 8.017 8.017 8.218 -0.201 RESID 171 (T): N 108.860 108.860 113.694 -4.834 RESID 171 (T): HA 4.416 4.416 4.120 0.296 RESID 171 (T): C 175.260 175.260 176.367 -1.107 RESID 171 (T): CA 62.930 62.930 65.826 -2.896 RESID 171 (T): CB 68.070 68.070 68.383 -0.313 RESID 171 (T): H 7.852 7.852 8.251 -0.399 RESID 172 (S): N 116.840 116.840 118.378 -1.538 RESID 172 (S): HA 4.579 4.579 4.198 0.381 RESID 172 (S): C 175.710 175.710 177.051 -1.341 RESID 172 (S): CA 60.200 60.200 61.410 -1.210 RESID 172 (S): CB 63.300 63.300 62.947 0.353 RESID 172 (S): H 7.637 7.637 8.065 -0.428 RESID 173 (S): N 115.830 115.830 117.128 -1.298 RESID 173 (S): HA 4.537 4.537 4.272 0.265 RESID 173 (S): C 174.410 174.410 175.884 -1.474 RESID 173 (S): CA 58.670 58.670 60.639 -1.969 RESID 173 (S): CB 63.780 63.780 63.294 0.486 RESID 173 (S): H 7.936 7.936 8.039 -0.103 RESID 174 (N): N 117.310 117.310 118.784 -1.474 RESID 174 (N): HA 4.743 4.743 4.987 -0.244 RESID 174 (N): C 174.430 174.430 174.233 0.197 RESID 174 (N): CA 54.000 54.000 52.696 1.304 RESID 174 (N): CB 39.000 39.000 38.688 0.312 RESID 174 (N): H 8.113 8.113 7.486 0.627 RESID 175 (D): N 116.820 116.820 115.701 1.119 RESID 175 (D): HA 4.444 4.444 4.214 0.230 RESID 175 (D): C 174.880 174.880 174.403 0.477 RESID 175 (D): CA 55.120 55.120 56.398 -1.278 RESID 175 (D): CB 39.600 39.600 39.939 -0.339 RESID 175 (D): H 8.358 8.358 7.757 0.601 RESID 176 (I): N 118.960 118.960 118.628 0.332 RESID 176 (I): HA 4.463 4.463 4.304 0.159 RESID 176 (I): C 174.700 174.700 175.379 -0.679 RESID 176 (I): CA 60.850 60.850 61.071 -0.221 RESID 176 (I): CB 40.740 40.740 39.028 1.712 RESID 176 (I): H 7.715 7.715 7.994 -0.279 RESID 177 (T): N 122.480 122.480 122.625 -0.145 RESID 177 (T): HA 4.482 4.482 4.574 -0.092 RESID 177 (T): C 173.040 173.040 173.417 -0.377 RESID 177 (T): CA 62.390 62.390 61.347 1.043 RESID 177 (T): CB 70.320 70.320 70.305 0.015 RESID 177 (T): H 8.773 8.773 8.855 -0.082 RESID 178 (L): N 129.770 129.770 125.859 3.911 RESID 178 (L): HA 4.688 4.688 4.718 -0.030 RESID 178 (L): C 175.970 175.970 177.281 -1.311 RESID 178 (L): CA 54.160 54.160 54.676 -0.516 RESID 178 (L): CB 43.050 43.050 42.944 0.106 RESID 178 (L): H 9.067 9.067 8.618 0.449 RESID 179 (R): N 127.920 127.920 125.189 2.731 RESID 179 (R): HA 4.520 4.520 4.464 0.056 RESID 179 (R): C 176.520 176.520 176.394 0.126 RESID 179 (R): CA 55.810 55.810 56.800 -0.989 RESID 179 (R): CB 30.310 30.310 31.584 -1.274 RESID 179 (R): H 9.187 9.187 9.125 0.062 RESID 180 (G): N 105.030 105.030 105.290 -0.260 RESID 180 (G): C 171.370 171.370 171.694 -0.324 RESID 180 (G): CA 45.570 45.570 44.910 0.660 RESID 180 (G): H 7.287 7.287 7.693 -0.406 RESID 181 (I): N 120.340 120.340 119.657 0.683 RESID 181 (I): HA 5.115 5.115 4.964 0.151 RESID 181 (I): C 175.000 175.000 174.943 0.057 RESID 181 (I): CA 60.620 60.620 60.152 0.468 RESID 181 (I): CB 40.910 40.910 40.741 0.169 RESID 181 (I): H 8.495 8.495 8.369 0.126 RESID 182 (R): N 127.700 127.700 129.786 -2.086 RESID 182 (R): HA 4.949 4.949 4.725 0.224 RESID 182 (R): C 175.590 175.590 174.509 1.081 RESID 182 (R): CA 54.060 54.060 54.473 -0.413 RESID 182 (R): CB 33.500 33.500 31.295 2.205 RESID 182 (R): H 8.951 8.951 9.189 -0.238 RESID 183 (T): N 118.880 118.880 121.656 -2.776 RESID 183 (T): HA 5.434 5.434 5.269 0.165 RESID 183 (T): C 174.210 174.210 174.154 0.056 RESID 183 (T): CA 60.840 60.840 60.291 0.549 RESID 183 (T): CB 70.710 70.710 70.179 0.531 RESID 183 (T): H 8.849 8.849 8.413 0.436 RESID 184 (G): N 112.680 112.680 115.175 -2.495 RESID 184 (G): CA 44.730 44.730 43.341 1.389 RESID 184 (G): H 8.864 8.864 8.591 0.273 RESID 185 (P): HA 4.757 4.757 4.478 0.279 RESID 185 (P): C 177.180 177.180 176.068 1.112 RESID 185 (P): CA 63.250 63.250 62.809 0.441 RESID 185 (P): CB 32.850 32.850 32.556 0.294 RESID 186 (A): N 124.210 124.210 124.065 0.145 RESID 186 (A): HA 4.544 4.544 4.484 0.060 RESID 186 (A): C 176.500 176.500 176.956 -0.456 RESID 186 (A): CA 51.380 51.380 52.075 -0.695 RESID 186 (A): CB 20.990 20.990 20.605 0.385 RESID 186 (A): H 8.118 8.118 8.440 -0.322 RESID 187 (G): N 107.610 107.610 107.985 -0.375 RESID 187 (G): C 173.770 173.770 173.957 -0.187 RESID 187 (G): CA 44.870 44.870 45.726 -0.856 RESID 187 (G): H 8.182 8.182 7.847 0.335 RESID 188 (D): N 118.800 118.800 121.458 -2.658 RESID 188 (D): HA 4.346 4.346 4.708 -0.362 RESID 188 (D): C 175.140 175.140 175.299 -0.159 RESID 188 (D): CA 55.300 55.300 54.783 0.517 RESID 188 (D): CB 39.470 39.470 42.785 -3.315 RESID 188 (D): H 8.620 8.620 8.928 -0.308 RESID 189 (D): N 113.460 113.460 119.084 -5.624 RESID 189 (D): HA 4.514 4.514 4.953 -0.439 RESID 189 (D): C 175.260 175.260 174.339 0.921 RESID 189 (D): CA 55.100 55.100 53.047 2.053 RESID 189 (D): CB 39.710 39.710 41.457 -1.747 RESID 189 (D): H 8.492 8.492 8.726 -0.234 RESID 190 (N): N 115.840 115.840 116.774 -0.934 RESID 190 (N): HA 5.260 5.260 5.524 -0.264 RESID 190 (N): C 174.270 174.270 173.611 0.659 RESID 190 (N): CA 52.780 52.780 51.704 1.076 RESID 190 (N): CB 40.650 40.650 41.143 -0.493 RESID 190 (N): H 7.524 7.524 7.570 -0.046 RESID 191 (I): N 114.380 114.380 119.327 -4.947 RESID 191 (I): HA 4.904 4.904 4.554 0.350 RESID 191 (I): C 174.740 174.740 173.894 0.846 RESID 191 (I): CA 59.940 59.940 60.727 -0.787 RESID 191 (I): CB 41.750 41.750 42.797 -1.047 RESID 191 (I): H 9.056 9.056 9.006 0.050 RESID 192 (T): N 115.430 115.430 122.792 -7.362 RESID 192 (T): HA 5.296 5.296 5.230 0.066 RESID 192 (T): C 174.220 174.220 173.657 0.563 RESID 192 (T): CA 60.460 60.460 61.231 -0.771 RESID 192 (T): CB 70.330 70.330 70.155 0.175 RESID 192 (T): H 8.871 8.871 9.093 -0.222 RESID 193 (L): N 128.460 128.460 129.869 -1.409 RESID 193 (L): HA 5.154 5.154 4.913 0.241 RESID 193 (L): C 175.570 175.570 176.025 -0.455 RESID 193 (L): CA 53.970 53.970 54.101 -0.131 RESID 193 (L): CB 44.710 44.710 42.327 2.383 RESID 193 (L): H 9.609 9.609 9.268 0.341 RESID 194 (T): N 120.740 120.740 123.030 -2.290 RESID 194 (T): HA 5.274 5.274 4.860 0.414 RESID 194 (T): C 173.430 173.430 173.342 0.088 RESID 194 (T): CA 61.530 61.530 61.891 -0.361 RESID 194 (T): CB 69.800 69.800 68.857 0.943 RESID 194 (T): H 8.175 8.175 9.330 -1.155 RESID 195 (A): N 129.700 129.700 130.248 -0.548 RESID 195 (A): HA 5.227 5.227 4.873 0.354 RESID 195 (A): C 175.320 175.320 176.235 -0.915 RESID 195 (A): CA 49.700 49.700 50.413 -0.713 RESID 195 (A): CB 20.670 20.670 20.160 0.510 RESID 195 (A): H 9.633 9.633 9.157 0.476 RESID 196 (H): N 122.930 122.930 125.472 -2.542 RESID 196 (H): HA 4.950 4.950 5.256 -0.306 RESID 196 (H): C 173.450 173.450 174.628 -1.178 RESID 196 (H): CA 55.660 55.660 55.665 -0.005 RESID 196 (H): CB 29.660 29.660 29.971 -0.311 RESID 196 (H): H 8.891 8.891 9.216 -0.325 RESID 197 (L): N 124.650 124.650 125.379 -0.729 RESID 197 (L): HA 5.549 5.549 5.062 0.487 RESID 197 (L): C 176.560 176.560 175.322 1.238 RESID 197 (L): CA 53.270 53.270 53.776 -0.506 RESID 197 (L): CB 45.500 45.500 44.754 0.746 RESID 197 (L): H 9.258 9.258 9.445 -0.187 RESID 198 (L): N 121.810 121.810 122.266 -0.456 RESID 198 (L): HA 5.368 5.368 5.063 0.305 RESID 198 (L): C 175.490 175.490 175.369 0.121 RESID 198 (L): CA 54.160 54.160 53.752 0.408 RESID 198 (L): CB 46.130 46.130 43.212 2.918 RESID 198 (L): H 8.975 8.975 9.341 -0.366 RESID 199 (M): N 120.000 120.000 124.335 -4.335 RESID 199 (M): HA 5.050 5.050 4.996 0.054 RESID 199 (M): C 174.660 174.660 174.280 0.380 RESID 199 (M): CA 54.740 54.740 53.986 0.754 RESID 199 (M): CB 37.690 37.690 37.263 0.427 RESID 199 (M): H 9.110 9.110 8.910 0.200 RESID 200 (V): N 123.600 123.600 126.023 -2.423 RESID 200 (V): HA 4.246 4.246 4.024 0.222 RESID 200 (V): C 176.670 176.670 177.367 -0.697 RESID 200 (V): CA 62.860 62.860 63.659 -0.799 RESID 200 (V): CB 32.230 32.230 31.424 0.806 RESID 200 (V): H 8.613 8.613 8.648 -0.035 RESID 201 (G): N 113.460 113.460 116.554 -3.094 RESID 201 (G): C 173.330 173.330 173.279 0.051 RESID 201 (G): CA 44.910 44.910 45.455 -0.545 RESID 201 (G): H 8.492 8.492 8.601 -0.109 RESID 202 (H): N 116.800 116.800 121.647 -4.847 RESID 202 (H): HA 4.927 4.927 4.731 0.196 RESID 202 (H): C 174.410 174.410 173.532 0.878 RESID 202 (H): CA 55.190 55.190 55.041 0.149 RESID 202 (H): CB 28.710 28.710 30.856 -2.146 RESID 202 (H): H 8.614 8.614 8.406 0.208 RESID 203 (T): N 113.640 113.640 121.510 -7.870 RESID 203 (T): HA 4.736 4.736 4.643 0.093 RESID 203 (T): CA 58.490 58.490 60.112 -1.622 RESID 203 (T): H 7.996 7.996 8.414 -0.418 RESID 204 (P): HA 3.913 3.913 3.981 -0.068 RESID 204 (P): C 177.020 177.020 177.858 -0.838 RESID 204 (P): CA 63.920 63.920 64.577 -0.657 RESID 204 (P): CB 32.910 32.910 31.820 1.090 RESID 205 (A): N 123.720 123.720 122.035 1.685 RESID 205 (A): HA 4.054 4.054 3.979 0.075 RESID 205 (A): C 180.110 180.110 179.150 0.960 RESID 205 (A): CA 55.770 55.770 55.137 0.633 RESID 205 (A): CB 18.500 18.500 18.429 0.071 RESID 205 (A): H 8.051 8.051 8.351 -0.300 RESID 206 (K): N 115.160 115.160 117.660 -2.500 RESID 206 (K): HA 3.891 3.891 4.049 -0.158 RESID 206 (K): C 179.170 179.170 178.650 0.520 RESID 206 (K): CA 59.540 59.540 58.490 1.050 RESID 206 (K): CB 32.900 32.900 31.905 0.995 RESID 206 (K): H 8.194 8.194 7.785 0.409 RESID 207 (L): N 119.280 119.280 122.250 -2.970 RESID 207 (L): HA 3.700 3.700 3.888 -0.188 RESID 207 (L): C 177.750 177.750 178.331 -0.581 RESID 207 (L): CA 56.350 56.350 57.497 -1.147 RESID 207 (L): CB 40.110 40.110 41.247 -1.137 RESID 207 (L): H 6.923 6.923 7.289 -0.366 RESID 208 (E): N 118.550 118.550 118.888 -0.338 RESID 208 (E): HA 3.796 3.796 4.056 -0.260 RESID 208 (E): C 179.530 179.530 179.384 0.146 RESID 208 (E): CA 59.280 59.280 59.751 -0.471 RESID 208 (E): CB 28.820 28.820 29.282 -0.462 RESID 208 (E): H 7.758 7.758 8.421 -0.663 RESID 209 (R): N 118.630 118.630 119.813 -1.183 RESID 209 (R): HA 4.094 4.094 4.121 -0.027 RESID 209 (R): C 177.940 177.940 178.559 -0.619 RESID 209 (R): CA 59.010 59.010 59.075 -0.065 RESID 209 (R): CB 29.760 29.760 30.303 -0.543 RESID 209 (R): H 7.771 7.771 7.778 -0.007 RESID 210 (L): N 120.460 120.460 120.929 -0.469 RESID 210 (L): HA 4.138 4.138 4.081 0.057 RESID 210 (L): C 178.400 178.400 178.482 -0.082 RESID 210 (L): CA 58.150 58.150 58.135 0.015 RESID 210 (L): CB 41.440 41.440 41.985 -0.545 RESID 210 (L): H 7.228 7.228 7.924 -0.696 RESID 211 (V): N 117.460 117.460 115.071 2.389 RESID 211 (V): HA 3.494 3.494 3.761 -0.267 RESID 211 (V): C 177.680 177.680 177.675 0.005 RESID 211 (V): CA 66.920 66.920 66.057 0.863 RESID 211 (V): CB 31.120 31.120 31.188 -0.068 RESID 211 (V): H 8.321 8.321 8.287 0.034 RESID 212 (A): N 123.460 123.460 124.259 -0.799 RESID 212 (A): HA 4.081 4.081 4.215 -0.134 RESID 212 (A): C 180.700 180.700 179.638 1.062 RESID 212 (A): CA 55.200 55.200 54.932 0.268 RESID 212 (A): CB 17.910 17.910 18.805 -0.895 RESID 212 (A): H 8.009 8.009 7.815 0.194 RESID 213 (E): N 117.380 117.380 118.316 -0.936 RESID 213 (E): HA 3.971 3.971 4.168 -0.197 RESID 213 (E): C 180.650 180.650 179.077 1.573 RESID 213 (E): CA 59.150 59.150 58.435 0.715 RESID 213 (E): CB 29.600 29.600 29.756 -0.156 RESID 213 (E): H 8.017 8.017 8.255 -0.238 RESID 214 (L): N 119.310 119.310 121.614 -2.304 RESID 214 (L): HA 3.932 3.932 4.205 -0.273 RESID 214 (L): C 178.180 178.180 178.720 -0.540 RESID 214 (L): CA 57.630 57.630 57.776 -0.146 RESID 214 (L): CB 42.670 42.670 41.883 0.787 RESID 214 (L): H 8.358 8.358 8.203 0.155 RESID 215 (S): N 111.790 111.790 114.941 -3.151 RESID 215 (S): HA 3.971 3.971 4.318 -0.347 RESID 215 (S): C 174.270 174.270 175.993 -1.723 RESID 215 (S): CA 61.210 61.210 60.856 0.354 RESID 215 (S): CB 63.170 63.170 63.476 -0.306 RESID 215 (S): H 7.987 7.987 8.358 -0.371 RESID 216 (L): N 118.370 118.370 120.774 -2.404 RESID 216 (L): HA 4.324 4.324 4.334 -0.010 RESID 216 (L): C 177.760 177.760 176.866 0.894 RESID 216 (L): CA 54.470 54.470 55.239 -0.769 RESID 216 (L): CB 42.580 42.580 42.415 0.165 RESID 216 (L): H 6.947 6.947 7.597 -0.650 RESID 217 (Q): N 120.780 120.780 121.387 -0.607 RESID 217 (Q): HA 4.272 4.272 4.396 -0.124 RESID 217 (Q): CA 53.500 53.500 53.139 0.361 RESID 217 (Q): H 7.409 7.409 7.430 -0.021 RESID 218 (P): HA 4.293 4.293 4.310 -0.017 RESID 218 (P): C 177.710 177.710 176.905 0.805 RESID 218 (P): CA 63.530 63.530 63.949 -0.419 RESID 218 (P): CB 31.460 31.460 31.468 -0.009 RESID 219 (G): N 110.660 110.660 111.069 -0.409 RESID 219 (G): C 172.680 172.680 173.683 -1.003 RESID 219 (G): CA 45.080 45.080 44.913 0.168 RESID 219 (G): H 8.732 8.732 8.074 0.658 RESID 220 (V): N 119.020 119.020 122.491 -3.471 RESID 220 (V): HA 3.879 3.879 4.226 -0.347 RESID 220 (V): C 175.700 175.700 175.788 -0.088 RESID 220 (V): CA 63.000 63.000 63.508 -0.508 RESID 220 (V): CB 31.620 31.620 31.881 -0.261 RESID 220 (V): H 7.317 7.317 7.745 -0.428 RESID 221 (Y): N 127.780 127.780 127.191 0.589 RESID 221 (Y): HA 4.682 4.682 4.391 0.291 RESID 221 (Y): C 175.600 175.600 175.794 -0.194 RESID 221 (Y): CA 58.600 58.600 59.930 -1.330 RESID 221 (Y): CB 39.840 39.840 39.237 0.603 RESID 221 (Y): H 8.954 8.954 9.150 -0.196 RESID 222 (A): N 119.070 119.070 117.912 1.158 RESID 222 (A): HA 4.612 4.612 4.653 -0.041 RESID 222 (A): C 175.320 175.320 174.614 0.706 RESID 222 (A): CA 52.220 52.220 51.952 0.268 RESID 222 (A): CB 22.480 22.480 22.059 0.420 RESID 222 (A): H 7.739 7.739 7.845 -0.106 RESID 223 (V): N 118.890 118.890 118.892 -0.002 RESID 223 (V): HA 5.115 5.115 5.021 0.094 RESID 223 (V): C 173.530 173.530 174.189 -0.659 RESID 223 (V): CA 60.650 60.650 59.817 0.833 RESID 223 (V): CB 33.960 33.960 35.088 -1.128 RESID 223 (V): H 8.256 8.256 8.398 -0.142 RESID 224 (H): N 122.500 122.500 125.675 -3.175 RESID 224 (H): HA 5.017 5.017 4.945 0.072 RESID 224 (H): C 172.680 172.680 173.285 -0.605 RESID 224 (H): CA 54.340 54.340 55.400 -1.060 RESID 224 (H): CB 33.650 33.650 33.636 0.014 RESID 224 (H): H 8.845 8.845 8.834 0.011 RESID 225 (W): N 119.250 119.250 124.684 -5.434 RESID 225 (W): HA 5.906 5.906 5.738 0.168 RESID 225 (W): C 173.420 173.420 173.783 -0.363 RESID 225 (W): CA 54.410 54.410 54.158 0.252 RESID 225 (W): CB 32.790 32.790 31.922 0.868 RESID 225 (W): H 8.324 8.324 8.062 0.262 RESID 226 (Y): N 116.780 116.780 121.946 -5.166 RESID 226 (Y): HA 4.605 4.605 4.625 -0.020 RESID 226 (Y): C 174.770 174.770 174.416 0.354 RESID 226 (Y): CA 56.580 56.580 57.102 -0.522 RESID 226 (Y): CB 41.800 41.800 42.422 -0.622 RESID 226 (Y): H 9.155 9.155 8.864 0.291 RESID 227 (A): N 125.910 125.910 128.511 -2.601 RESID 227 (A): HA 4.626 4.626 4.548 0.078 RESID 227 (A): C 177.920 177.920 176.936 0.984 RESID 227 (A): CA 52.140 52.140 51.387 0.753 RESID 227 (A): CB 20.020 20.020 19.988 0.032 RESID 227 (A): H 9.100 9.100 7.899 1.201 RESID 228 (G): N 109.640 109.640 106.054 3.586 RESID 228 (G): C 173.140 173.140 174.841 -1.701 RESID 228 (G): CA 44.940 44.940 45.555 -0.615 RESID 228 (G): H 7.998 7.998 8.219 -0.221 RESID 229 (E): N 118.720 118.720 125.206 -6.486 RESID 229 (E): HA 4.296 4.296 4.227 0.069 RESID 229 (E): C 176.240 176.240 176.957 -0.717 RESID 229 (E): CA 56.200 56.200 59.119 -2.919 RESID 229 (E): CB 30.410 30.410 30.231 0.179 RESID 229 (E): H 8.416 8.416 8.781 -0.365 RESID 230 (H): N 118.440 118.440 115.279 3.161 RESID 230 (H): HA 4.626 4.626 4.735 -0.109 RESID 230 (H): C 173.960 173.960 174.370 -0.410 RESID 230 (H): CA 54.960 54.960 56.153 -1.192 RESID 230 (H): CB 29.210 29.210 30.203 -0.994 RESID 230 (H): H 8.360 8.360 8.369 -0.009 RESID 231 (A): N 125.560 125.560 123.395 2.165 RESID 231 (A): HA 4.171 4.171 4.552 -0.381 RESID 231 (A): C 177.280 177.280 176.124 1.156 RESID 231 (A): CA 52.510 52.510 50.584 1.926 RESID 231 (A): CB 19.130 19.130 18.316 0.814 RESID 231 (A): H 8.356 8.356 7.896 0.460 RESID 232 (Q): N 119.610 119.610 123.048 -3.438 RESID 232 (Q): HA 4.226 4.226 4.053 0.173 RESID 232 (Q): C 175.300 175.300 175.889 -0.589 RESID 232 (Q): CA 55.630 55.630 56.177 -0.547 RESID 232 (Q): CB 29.410 29.410 28.259 1.151 RESID 232 (Q): H 8.177 8.177 8.568 -0.391 RESID 233 (A): N 125.510 125.510 129.254 -3.744 RESID 233 (A): HA 4.237 4.237 4.447 -0.210 RESID 233 (A): C 176.520 176.520 177.566 -1.046 RESID 233 (A): CA 52.480 52.480 51.632 0.848 RESID 233 (A): CB 19.210 19.210 19.891 -0.681 RESID 233 (A): H 8.256 8.256 8.525 -0.269 N HA C CA CB H RESID 143 (D): -0.896 0.160 0.621 0.226 -10.441 -0.304 RESID 144 (E): 0.135 -0.256 1.499 0.160 10.891 0.279 RESID 145 (G): 1.187 ----- 0.465 -0.226 ----- 0.404 RESID 146 (L): 0.081 -0.132 0.653 0.859 0.046 0.352 RESID 147 (Q): 0.374 0.361 ----- -0.366 ----- 0.231 RESID 148 (P): ----- 0.400 1.540 -0.542 1.797 ----- RESID 149 (Y): -5.453 0.306 -1.166 0.214 4.152 -0.483 RESID 150 (Q): -3.336 0.728 0.675 -0.046 3.300 -0.297 RESID 151 (V): -5.683 0.306 -0.892 -0.284 3.327 -0.391 RESID 152 (R): -0.188 0.145 -0.057 0.850 2.222 -0.082 RESID 153 (V): 1.849 0.049 1.069 0.892 0.318 0.718 RESID 154 (I): -1.902 0.193 1.834 0.856 -0.879 0.219 RESID 155 (C): -3.057 0.186 -1.345 -1.410 1.955 0.197 RESID 156 (R): -0.402 0.078 ----- -0.550 ----- 0.052 RESID 157 (P): ----- 0.115 2.079 0.523 -0.227 ----- RESID 158 (K): 0.876 0.133 -0.581 -0.021 -0.008 -0.026 RESID 159 (A): -2.210 1.525 -0.803 -1.718 0.937 0.445 RESID 160 (E): -0.803 -0.291 -0.883 1.454 0.346 -0.137 RESID 161 (T): -2.748 -0.091 -0.532 -0.301 -0.529 0.218 RESID 162 (Y): 1.042 -0.212 1.422 0.496 0.584 -0.003 RESID 163 (V): -0.383 -0.180 0.168 -0.001 0.068 0.074 RESID 164 (R): -2.090 -0.264 -0.668 1.043 -0.052 -0.081 RESID 165 (A): -2.082 -0.031 0.874 0.056 -0.219 0.081 RESID 166 (H): -2.550 -0.136 -0.548 -0.279 -1.028 0.354 RESID 167 (I): -1.233 -0.139 0.367 0.910 -0.118 -0.264 RESID 168 (V): 0.831 -0.282 -0.073 0.376 0.122 0.441 RESID 169 (Q): 0.206 0.060 0.766 -0.043 -0.175 0.118 RESID 170 (R): -2.743 -0.038 -0.543 -2.212 -0.462 -0.201 RESID 171 (T): -4.834 0.296 -1.107 -2.896 -0.313 -0.399 RESID 172 (S): -1.538 0.381 -1.341 -1.210 0.353 -0.428 RESID 173 (S): -1.298 0.265 -1.474 -1.969 0.486 -0.103 RESID 174 (N): -1.474 -0.244 0.197 1.304 0.312 0.627 RESID 175 (D): 1.119 0.230 0.477 -1.278 -0.339 0.601 RESID 176 (I): 0.332 0.159 -0.679 -0.221 1.712 -0.279 RESID 177 (T): -0.145 -0.092 -0.377 1.043 0.015 -0.082 RESID 178 (L): 3.911 -0.030 -1.311 -0.516 0.106 0.449 RESID 179 (R): 2.731 0.056 0.126 -0.989 -1.274 0.062 RESID 180 (G): -0.260 ----- -0.324 0.660 ----- -0.406 RESID 181 (I): 0.683 0.151 0.057 0.468 0.169 0.126 RESID 182 (R): -2.086 0.224 1.081 -0.413 2.205 -0.238 RESID 183 (T): -2.776 0.165 0.056 0.549 0.531 0.436 RESID 184 (G): -2.495 ----- ----- 1.389 ----- 0.273 RESID 185 (P): ----- 0.279 1.112 0.441 0.294 ----- RESID 186 (A): 0.145 0.060 -0.456 -0.695 0.385 -0.322 RESID 187 (G): -0.375 ----- -0.187 -0.856 ----- 0.335 RESID 188 (D): -2.658 -0.362 -0.159 0.517 -3.315 -0.308 RESID 189 (D): -5.624 -0.439 0.921 2.053 -1.747 -0.234 RESID 190 (N): -0.934 -0.264 0.659 1.076 -0.493 -0.046 RESID 191 (I): -4.947 0.350 0.846 -0.787 -1.047 0.050 RESID 192 (T): -7.362 0.066 0.563 -0.771 0.175 -0.222 RESID 193 (L): -1.409 0.241 -0.455 -0.131 2.383 0.341 RESID 194 (T): -2.290 0.414 0.088 -0.361 0.943 -1.155 RESID 195 (A): -0.548 0.354 -0.915 -0.713 0.510 0.476 RESID 196 (H): -2.542 -0.306 -1.178 -0.005 -0.311 -0.325 RESID 197 (L): -0.729 0.487 1.238 -0.506 0.746 -0.187 RESID 198 (L): -0.456 0.305 0.121 0.408 2.918 -0.366 RESID 199 (M): -4.335 0.054 0.380 0.754 0.427 0.200 RESID 200 (V): -2.423 0.222 -0.697 -0.799 0.806 -0.035 RESID 201 (G): -3.094 ----- 0.051 -0.545 ----- -0.109 RESID 202 (H): -4.847 0.196 0.878 0.149 -2.146 0.208 RESID 203 (T): -7.870 0.093 ----- -1.622 ----- -0.418 RESID 204 (P): ----- -0.068 -0.838 -0.657 1.090 ----- RESID 205 (A): 1.685 0.075 0.960 0.633 0.071 -0.300 RESID 206 (K): -2.500 -0.158 0.520 1.050 0.995 0.409 RESID 207 (L): -2.970 -0.188 -0.581 -1.147 -1.137 -0.366 RESID 208 (E): -0.338 -0.260 0.146 -0.471 -0.462 -0.663 RESID 209 (R): -1.183 -0.027 -0.619 -0.065 -0.543 -0.007 RESID 210 (L): -0.469 0.057 -0.082 0.015 -0.545 -0.696 RESID 211 (V): 2.389 -0.267 0.005 0.863 -0.068 0.034 RESID 212 (A): -0.799 -0.134 1.062 0.268 -0.895 0.194 RESID 213 (E): -0.936 -0.197 1.573 0.715 -0.156 -0.238 RESID 214 (L): -2.304 -0.273 -0.540 -0.146 0.787 0.155 RESID 215 (S): -3.151 -0.347 -1.723 0.354 -0.306 -0.371 RESID 216 (L): -2.404 -0.010 0.894 -0.769 0.165 -0.650 RESID 217 (Q): -0.607 -0.124 ----- 0.361 ----- -0.021 RESID 218 (P): ----- -0.017 0.805 -0.419 -0.009 ----- RESID 219 (G): -0.409 ----- -1.003 0.168 ----- 0.658 RESID 220 (V): -3.471 -0.347 -0.088 -0.508 -0.261 -0.428 RESID 221 (Y): 0.589 0.291 -0.194 -1.330 0.603 -0.196 RESID 222 (A): 1.158 -0.041 0.706 0.268 0.420 -0.106 RESID 223 (V): -0.002 0.094 -0.659 0.833 -1.128 -0.142 RESID 224 (H): -3.175 0.072 -0.605 -1.060 0.014 0.011 RESID 225 (W): -5.434 0.168 -0.363 0.252 0.868 0.262 RESID 226 (Y): -5.166 -0.020 0.354 -0.522 -0.622 0.291 RESID 227 (A): -2.601 0.078 0.984 0.753 0.032 1.201 RESID 228 (G): 3.586 ----- -1.701 -0.615 ----- -0.221 RESID 229 (E): -6.486 0.069 -0.717 -2.919 0.179 -0.365 RESID 230 (H): 3.161 -0.109 -0.410 -1.192 -0.994 -0.009 RESID 231 (A): 2.165 -0.381 1.156 1.926 0.814 0.460 RESID 232 (Q): -3.438 0.173 -0.589 -0.547 1.151 -0.391 RESID 233 (A): -3.744 -0.210 -1.046 0.848 -0.681 -0.269 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 87 Average Difference: 1.507 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 99 Average Difference: -0.047 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 87 Average Difference: -0.028 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 92 Average Difference: 0.080 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 2.068 ppm Count: 81 Average Difference: -0.220 +/- 2.069 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 87 Average Difference: 0.016 +/- 0.370 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 123.368 -0.178 RESID 142 (E): HA 4.259 4.259 4.519 -0.260 RESID 142 (E): C 176.320 176.320 175.731 0.589 RESID 142 (E): CA 56.900 56.900 55.987 0.913 RESID 142 (E): CB 29.660 29.660 30.160 -0.500 RESID 142 (E): H 8.483 8.483 8.662 -0.179 RESID 143 (D): N 120.720 120.720 121.790 -1.070 RESID 143 (D): HA 4.626 4.626 4.732 -0.106 RESID 143 (D): C 176.240 176.240 175.873 0.367 RESID 143 (D): CA 54.510 54.510 53.802 0.708 RESID 143 (D): CB 29.680 29.680 40.073 -10.393 RESID 143 (D): H 8.239 8.239 8.517 -0.278 RESID 144 (E): N 120.380 120.380 120.155 0.225 RESID 144 (E): HA 4.316 4.316 4.375 -0.059 RESID 144 (E): C 176.720 176.720 176.990 -0.270 RESID 144 (E): CA 56.610 56.610 56.361 0.249 RESID 144 (E): CB 40.990 40.990 28.259 12.730 RESID 144 (E): H 8.246 8.246 7.975 0.271 RESID 145 (G): N 108.670 108.670 107.010 1.660 RESID 145 (G): C 173.960 173.960 173.430 0.530 RESID 145 (G): CA 45.170 45.170 44.998 0.172 RESID 145 (G): H 8.398 8.398 7.965 0.433 RESID 146 (L): N 121.370 121.370 119.452 1.918 RESID 146 (L): HA 4.363 4.363 4.967 -0.604 RESID 146 (L): C 176.740 176.740 174.673 2.067 RESID 146 (L): CA 55.130 55.130 54.379 0.751 RESID 146 (L): CB 43.170 43.170 46.003 -2.833 RESID 146 (L): H 8.114 8.114 7.435 0.679 RESID 147 (Q): N 122.480 122.480 121.070 1.410 RESID 147 (Q): HA 4.888 4.888 4.720 0.168 RESID 147 (Q): CA 52.270 52.270 52.441 -0.171 RESID 147 (Q): H 8.937 8.937 8.669 0.268 RESID 148 (P): HA 5.426 5.426 5.109 0.317 RESID 148 (P): C 177.000 177.000 175.662 1.338 RESID 148 (P): CA 61.940 61.940 62.497 -0.557 RESID 148 (P): CB 33.000 33.000 31.718 1.282 RESID 149 (Y): N 119.560 119.560 123.641 -4.081 RESID 149 (Y): HA 5.207 5.207 5.225 -0.018 RESID 149 (Y): C 174.460 174.460 174.895 -0.435 RESID 149 (Y): CA 57.590 57.590 56.709 0.881 RESID 149 (Y): CB 44.730 44.730 42.444 2.286 RESID 149 (Y): H 8.879 8.879 9.192 -0.313 RESID 150 (Q): N 117.880 117.880 120.990 -3.110 RESID 150 (Q): HA 5.581 5.581 5.529 0.052 RESID 150 (Q): C 175.600 175.600 175.245 0.355 RESID 150 (Q): CA 54.000 54.000 53.688 0.312 RESID 150 (Q): CB 32.830 32.830 31.319 1.512 RESID 150 (Q): H 9.360 9.360 9.580 -0.220 RESID 151 (V): N 120.870 120.870 126.086 -5.216 RESID 151 (V): HA 4.899 4.899 4.733 0.166 RESID 151 (V): C 173.760 173.760 174.725 -0.965 RESID 151 (V): CA 61.250 61.250 62.063 -0.813 RESID 151 (V): CB 34.910 34.910 32.825 2.085 RESID 151 (V): H 8.704 8.704 9.154 -0.450 RESID 152 (R): N 127.570 127.570 129.363 -1.793 RESID 152 (R): HA 5.507 5.507 5.524 -0.017 RESID 152 (R): C 174.680 174.680 174.061 0.619 RESID 152 (R): CA 54.850 54.850 54.536 0.314 RESID 152 (R): CB 33.540 33.540 33.145 0.395 RESID 152 (R): H 9.281 9.281 9.508 -0.227 RESID 153 (V): N 127.260 127.260 127.260 0.000 RESID 153 (V): HA 4.904 4.904 4.824 0.080 RESID 153 (V): C 174.410 174.410 173.273 1.137 RESID 153 (V): CA 60.500 60.500 59.785 0.715 RESID 153 (V): CB 35.100 35.100 35.220 -0.120 RESID 153 (V): H 9.732 9.732 9.200 0.532 RESID 154 (I): N 127.210 127.210 129.847 -2.637 RESID 154 (I): HA 5.377 5.377 4.841 0.536 RESID 154 (I): C 176.390 176.390 174.598 1.792 RESID 154 (I): CA 60.140 60.140 59.879 0.261 RESID 154 (I): CB 38.290 38.290 38.891 -0.601 RESID 154 (I): H 8.982 8.982 8.952 0.030 RESID 155 (C): N 122.760 122.760 126.822 -4.062 RESID 155 (C): HA 5.579 5.579 5.466 0.113 RESID 155 (C): C 171.850 171.850 173.635 -1.785 RESID 155 (C): CA 54.630 54.630 55.426 -0.796 RESID 155 (C): CB 33.500 33.500 30.838 2.662 RESID 155 (C): H 9.438 9.438 9.305 0.133 RESID 156 (R): N 119.770 119.770 121.535 -1.765 RESID 156 (R): HA 5.079 5.079 5.011 0.068 RESID 156 (R): CA 54.050 54.050 55.531 -1.481 RESID 156 (R): H 8.521 8.521 8.820 -0.299 RESID 157 (P): HA 4.238 4.238 4.263 -0.025 RESID 157 (P): C 180.150 180.150 176.929 3.221 RESID 157 (P): CA 66.520 66.520 65.107 1.413 RESID 157 (P): CB 31.590 31.590 31.952 -0.362 RESID 158 (K): N 115.210 115.210 115.881 -0.671 RESID 158 (K): HA 4.251 4.251 4.250 0.001 RESID 158 (K): C 176.920 176.920 177.168 -0.248 RESID 158 (K): CA 58.360 58.360 56.845 1.515 RESID 158 (K): CB 31.810 31.810 31.062 0.748 RESID 158 (K): H 8.496 8.496 8.337 0.159 RESID 159 (A): N 120.170 120.170 122.570 -2.400 RESID 159 (A): HA 4.529 4.529 3.060 1.469 RESID 159 (A): C 177.550 177.550 178.183 -0.633 RESID 159 (A): CA 52.330 52.330 54.068 -1.738 RESID 159 (A): CB 19.280 19.280 18.783 0.497 RESID 159 (A): H 7.910 7.910 7.678 0.232 RESID 160 (E): N 119.120 119.120 119.956 -0.836 RESID 160 (E): HA 3.550 3.550 3.841 -0.291 RESID 160 (E): C 177.560 177.560 178.385 -0.825 RESID 160 (E): CA 61.120 61.120 59.894 1.226 RESID 160 (E): CB 29.190 29.190 28.821 0.369 RESID 160 (E): H 7.554 7.554 7.774 -0.220 RESID 161 (T): N 111.740 111.740 114.874 -3.134 RESID 161 (T): HA 3.984 3.984 4.054 -0.070 RESID 161 (T): C 176.510 176.510 176.980 -0.470 RESID 161 (T): CA 66.200 66.200 66.245 -0.045 RESID 161 (T): CB 68.160 68.160 68.818 -0.658 RESID 161 (T): H 8.284 8.284 8.363 -0.079 RESID 162 (Y): N 121.260 121.260 119.359 1.901 RESID 162 (Y): HA 4.423 4.423 4.585 -0.162 RESID 162 (Y): C 178.820 178.820 177.089 1.731 RESID 162 (Y): CA 60.130 60.130 59.339 0.791 RESID 162 (Y): CB 37.730 37.730 37.443 0.287 RESID 162 (Y): H 7.338 7.338 7.334 0.004 RESID 163 (V): N 122.680 122.680 122.584 0.096 RESID 163 (V): HA 3.542 3.542 3.747 -0.205 RESID 163 (V): C 177.950 177.950 177.920 0.030 RESID 163 (V): CA 67.230 67.230 66.302 0.928 RESID 163 (V): CB 31.400 31.400 30.911 0.489 RESID 163 (V): H 8.410 8.410 8.386 0.024 RESID 164 (R): N 118.200 118.200 120.564 -2.364 RESID 164 (R): HA 3.673 3.673 3.980 -0.307 RESID 164 (R): C 177.490 177.490 178.244 -0.754 RESID 164 (R): CA 60.990 60.990 60.066 0.924 RESID 164 (R): CB 30.090 30.090 30.078 0.012 RESID 164 (R): H 8.606 8.606 8.652 -0.046 RESID 165 (A): N 118.270 118.270 120.505 -2.235 RESID 165 (A): HA 4.054 4.054 4.121 -0.067 RESID 165 (A): C 180.370 180.370 179.502 0.868 RESID 165 (A): CA 55.150 55.150 55.040 0.110 RESID 165 (A): CB 17.830 17.830 18.118 -0.288 RESID 165 (A): H 7.788 7.788 7.751 0.037 RESID 166 (H): N 116.930 116.930 119.527 -2.597 RESID 166 (H): HA 4.215 4.215 4.365 -0.150 RESID 166 (H): C 177.160 177.160 177.759 -0.599 RESID 166 (H): CA 59.540 59.540 59.962 -0.423 RESID 166 (H): CB 28.940 28.940 30.037 -1.097 RESID 166 (H): H 8.191 8.191 8.022 0.169 RESID 167 (I): N 118.600 118.600 119.939 -1.339 RESID 167 (I): HA 3.495 3.495 3.717 -0.222 RESID 167 (I): C 178.680 178.680 178.161 0.519 RESID 167 (I): CA 66.610 66.610 65.676 0.934 RESID 167 (I): CB 37.740 37.740 37.965 -0.225 RESID 167 (I): H 8.237 8.237 8.756 -0.519 RESID 168 (V): N 121.960 121.960 121.279 0.681 RESID 168 (V): HA 3.414 3.414 3.788 -0.374 RESID 168 (V): C 178.450 178.450 177.500 0.950 RESID 168 (V): CA 67.200 67.200 65.623 1.577 RESID 168 (V): CB 31.550 31.550 32.053 -0.503 RESID 168 (V): H 8.589 8.589 8.002 0.587 RESID 169 (Q): N 118.920 118.920 119.510 -0.590 RESID 169 (Q): HA 4.039 4.039 3.992 0.047 RESID 169 (Q): C 179.240 179.240 178.563 0.677 RESID 169 (Q): CA 59.230 59.230 59.566 -0.336 RESID 169 (Q): CB 28.300 28.300 28.412 -0.112 RESID 169 (Q): H 8.228 8.228 8.192 0.036 RESID 170 (R): N 116.050 116.050 118.692 -2.642 RESID 170 (R): HA 4.258 4.258 4.092 0.166 RESID 170 (R): C 178.030 178.030 178.961 -0.931 RESID 170 (R): CA 56.160 56.160 58.214 -2.054 RESID 170 (R): CB 29.870 29.870 29.812 0.058 RESID 170 (R): H 8.017 8.017 8.445 -0.428 RESID 171 (T): N 108.860 108.860 113.697 -4.837 RESID 171 (T): HA 4.416 4.416 4.102 0.314 RESID 171 (T): C 175.260 175.260 176.455 -1.195 RESID 171 (T): CA 62.930 62.930 66.392 -3.462 RESID 171 (T): CB 68.070 68.070 68.074 -0.004 RESID 171 (T): H 7.852 7.852 8.442 -0.590 RESID 172 (S): N 116.840 116.840 119.407 -2.567 RESID 172 (S): HA 4.579 4.579 4.240 0.339 RESID 172 (S): C 175.710 175.710 177.235 -1.525 RESID 172 (S): CA 60.200 60.200 61.995 -1.795 RESID 172 (S): CB 63.300 63.300 62.722 0.578 RESID 172 (S): H 7.637 7.637 8.129 -0.492 RESID 173 (S): N 115.830 115.830 116.655 -0.825 RESID 173 (S): HA 4.537 4.537 4.334 0.203 RESID 173 (S): C 174.410 174.410 175.269 -0.859 RESID 173 (S): CA 58.670 58.670 60.388 -1.718 RESID 173 (S): CB 63.780 63.780 63.073 0.707 RESID 173 (S): H 7.936 7.936 8.136 -0.200 RESID 174 (N): N 117.310 117.310 117.766 -0.456 RESID 174 (N): HA 4.743 4.743 4.932 -0.189 RESID 174 (N): C 174.430 174.430 174.139 0.291 RESID 174 (N): CA 54.000 54.000 52.519 1.482 RESID 174 (N): CB 39.000 39.000 38.838 0.162 RESID 174 (N): H 8.113 8.113 7.525 0.588 RESID 175 (D): N 116.820 116.820 114.581 2.239 RESID 175 (D): HA 4.444 4.444 4.246 0.198 RESID 175 (D): C 174.880 174.880 174.474 0.406 RESID 175 (D): CA 55.120 55.120 55.731 -0.611 RESID 175 (D): CB 39.600 39.600 39.281 0.319 RESID 175 (D): H 8.358 8.358 7.636 0.722 RESID 176 (I): N 118.960 118.960 117.739 1.221 RESID 176 (I): HA 4.463 4.463 4.274 0.189 RESID 176 (I): C 174.700 174.700 175.439 -0.739 RESID 176 (I): CA 60.850 60.850 60.690 0.160 RESID 176 (I): CB 40.740 40.740 39.229 1.511 RESID 176 (I): H 7.715 7.715 7.976 -0.261 RESID 177 (T): N 122.480 122.480 122.587 -0.107 RESID 177 (T): HA 4.482 4.482 4.575 -0.093 RESID 177 (T): C 173.040 173.040 173.931 -0.891 RESID 177 (T): CA 62.390 62.390 61.845 0.545 RESID 177 (T): CB 70.320 70.320 70.032 0.288 RESID 177 (T): H 8.773 8.773 8.971 -0.198 RESID 178 (L): N 129.770 129.770 126.699 3.071 RESID 178 (L): HA 4.688 4.688 4.391 0.297 RESID 178 (L): C 175.970 175.970 176.793 -0.823 RESID 178 (L): CA 54.160 54.160 55.539 -1.379 RESID 178 (L): CB 43.050 43.050 42.579 0.471 RESID 178 (L): H 9.067 9.067 8.776 0.291 RESID 179 (R): N 127.920 127.920 123.966 3.954 RESID 179 (R): HA 4.520 4.520 4.724 -0.204 RESID 179 (R): C 176.520 176.520 176.247 0.273 RESID 179 (R): CA 55.810 55.810 55.719 0.091 RESID 179 (R): CB 30.310 30.310 32.836 -2.526 RESID 179 (R): H 9.187 9.187 9.056 0.131 RESID 180 (G): N 105.030 105.030 106.388 -1.358 RESID 180 (G): C 171.370 171.370 171.703 -0.333 RESID 180 (G): CA 45.570 45.570 45.268 0.302 RESID 180 (G): H 7.287 7.287 8.014 -0.727 RESID 181 (I): N 120.340 120.340 120.740 -0.400 RESID 181 (I): HA 5.115 5.115 5.041 0.074 RESID 181 (I): C 175.000 175.000 175.302 -0.302 RESID 181 (I): CA 60.620 60.620 60.324 0.296 RESID 181 (I): CB 40.910 40.910 40.725 0.185 RESID 181 (I): H 8.495 8.495 8.462 0.033 RESID 182 (R): N 127.700 127.700 128.892 -1.192 RESID 182 (R): HA 4.949 4.949 4.739 0.210 RESID 182 (R): C 175.590 175.590 175.073 0.517 RESID 182 (R): CA 54.060 54.060 54.969 -0.909 RESID 182 (R): CB 33.500 33.500 32.063 1.437 RESID 182 (R): H 8.951 8.951 9.093 -0.142 RESID 183 (T): N 118.880 118.880 118.658 0.222 RESID 183 (T): HA 5.434 5.434 5.223 0.211 RESID 183 (T): C 174.210 174.210 174.308 -0.098 RESID 183 (T): CA 60.840 60.840 60.240 0.600 RESID 183 (T): CB 70.710 70.710 70.345 0.365 RESID 183 (T): H 8.849 8.849 8.497 0.352 RESID 184 (G): N 112.680 112.680 115.024 -2.344 RESID 184 (G): CA 44.730 44.730 43.494 1.236 RESID 184 (G): H 8.864 8.864 8.820 0.044 RESID 185 (P): HA 4.757 4.757 4.720 0.037 RESID 185 (P): C 177.180 177.180 176.191 0.989 RESID 185 (P): CA 63.250 63.250 62.504 0.746 RESID 185 (P): CB 32.850 32.850 32.764 0.086 RESID 186 (A): N 124.210 124.210 123.059 1.151 RESID 186 (A): HA 4.544 4.544 4.472 0.072 RESID 186 (A): C 176.500 176.500 177.772 -1.272 RESID 186 (A): CA 51.380 51.380 51.356 0.024 RESID 186 (A): CB 20.990 20.990 20.263 0.727 RESID 186 (A): H 8.118 8.118 8.694 -0.576 RESID 187 (G): N 107.610 107.610 108.417 -0.807 RESID 187 (G): C 173.770 173.770 175.203 -1.433 RESID 187 (G): CA 44.870 44.870 45.333 -0.463 RESID 187 (G): H 8.182 8.182 8.198 -0.016 RESID 188 (D): N 118.800 118.800 124.176 -5.376 RESID 188 (D): HA 4.346 4.346 4.483 -0.137 RESID 188 (D): C 175.140 175.140 176.174 -1.034 RESID 188 (D): CA 55.300 55.300 56.215 -0.915 RESID 188 (D): CB 39.470 39.470 41.070 -1.600 RESID 188 (D): H 8.620 8.620 8.472 0.148 RESID 189 (D): N 113.460 113.460 112.816 0.644 RESID 189 (D): HA 4.514 4.514 4.628 -0.114 RESID 189 (D): C 175.260 175.260 173.936 1.324 RESID 189 (D): CA 55.100 55.100 53.454 1.646 RESID 189 (D): CB 39.710 39.710 41.684 -1.974 RESID 189 (D): H 8.492 8.492 8.449 0.043 RESID 190 (N): N 115.840 115.840 117.014 -1.174 RESID 190 (N): HA 5.260 5.260 5.711 -0.451 RESID 190 (N): C 174.270 174.270 173.180 1.090 RESID 190 (N): CA 52.780 52.780 52.689 0.091 RESID 190 (N): CB 40.650 40.650 41.506 -0.856 RESID 190 (N): H 7.524 7.524 8.034 -0.510 RESID 191 (I): N 114.380 114.380 120.575 -6.195 RESID 191 (I): HA 4.904 4.904 4.619 0.285 RESID 191 (I): C 174.740 174.740 174.339 0.401 RESID 191 (I): CA 59.940 59.940 60.380 -0.440 RESID 191 (I): CB 41.750 41.750 42.532 -0.782 RESID 191 (I): H 9.056 9.056 9.250 -0.194 RESID 192 (T): N 115.430 115.430 123.814 -8.384 RESID 192 (T): HA 5.296 5.296 5.161 0.135 RESID 192 (T): C 174.220 174.220 173.628 0.592 RESID 192 (T): CA 60.460 60.460 61.143 -0.683 RESID 192 (T): CB 70.330 70.330 69.831 0.499 RESID 192 (T): H 8.871 8.871 9.100 -0.229 RESID 193 (L): N 128.460 128.460 128.692 -0.232 RESID 193 (L): HA 5.154 5.154 4.941 0.213 RESID 193 (L): C 175.570 175.570 175.678 -0.108 RESID 193 (L): CA 53.970 53.970 54.245 -0.275 RESID 193 (L): CB 44.710 44.710 43.037 1.673 RESID 193 (L): H 9.609 9.609 9.315 0.294 RESID 194 (T): N 120.740 120.740 120.737 0.003 RESID 194 (T): HA 5.274 5.274 4.847 0.427 RESID 194 (T): C 173.430 173.430 173.142 0.288 RESID 194 (T): CA 61.530 61.530 60.148 1.382 RESID 194 (T): CB 69.800 69.800 69.465 0.335 RESID 194 (T): H 8.175 8.175 9.164 -0.989 RESID 195 (A): N 129.700 129.700 131.899 -2.199 RESID 195 (A): HA 5.227 5.227 4.924 0.303 RESID 195 (A): C 175.320 175.320 176.333 -1.013 RESID 195 (A): CA 49.700 49.700 50.194 -0.494 RESID 195 (A): CB 20.670 20.670 20.041 0.628 RESID 195 (A): H 9.633 9.633 9.171 0.462 RESID 196 (H): N 122.930 122.930 124.861 -1.931 RESID 196 (H): HA 4.950 4.950 4.979 -0.029 RESID 196 (H): C 173.450 173.450 174.690 -1.240 RESID 196 (H): CA 55.660 55.660 56.382 -0.722 RESID 196 (H): CB 29.660 29.660 30.297 -0.636 RESID 196 (H): H 8.891 8.891 9.355 -0.464 RESID 197 (L): N 124.650 124.650 123.979 0.671 RESID 197 (L): HA 5.549 5.549 5.223 0.326 RESID 197 (L): C 176.560 176.560 175.677 0.883 RESID 197 (L): CA 53.270 53.270 53.410 -0.140 RESID 197 (L): CB 45.500 45.500 45.895 -0.395 RESID 197 (L): H 9.258 9.258 9.491 -0.233 RESID 198 (L): N 121.810 121.810 120.905 0.905 RESID 198 (L): HA 5.368 5.368 5.173 0.195 RESID 198 (L): C 175.490 175.490 175.279 0.211 RESID 198 (L): CA 54.160 54.160 53.769 0.391 RESID 198 (L): CB 46.130 46.130 44.394 1.736 RESID 198 (L): H 8.975 8.975 9.172 -0.197 RESID 199 (M): N 120.000 120.000 122.991 -2.991 RESID 199 (M): HA 5.050 5.050 5.013 0.037 RESID 199 (M): C 174.660 174.660 174.701 -0.041 RESID 199 (M): CA 54.740 54.740 52.662 2.078 RESID 199 (M): CB 37.690 37.690 37.561 0.129 RESID 199 (M): H 9.110 9.110 9.015 0.095 RESID 200 (V): N 123.600 123.600 125.567 -1.967 RESID 200 (V): HA 4.246 4.246 3.829 0.417 RESID 200 (V): C 176.670 176.670 176.815 -0.145 RESID 200 (V): CA 62.860 62.860 63.952 -1.092 RESID 200 (V): CB 32.230 32.230 30.862 1.368 RESID 200 (V): H 8.613 8.613 8.826 -0.213 RESID 201 (G): N 113.460 113.460 116.847 -3.387 RESID 201 (G): C 173.330 173.330 173.051 0.279 RESID 201 (G): CA 44.910 44.910 46.289 -1.379 RESID 201 (G): H 8.492 8.492 8.443 0.049 RESID 202 (H): N 116.800 116.800 123.155 -6.355 RESID 202 (H): HA 4.927 4.927 4.774 0.153 RESID 202 (H): C 174.410 174.410 173.306 1.104 RESID 202 (H): CA 55.190 55.190 54.731 0.459 RESID 202 (H): CB 28.710 28.710 30.552 -1.842 RESID 202 (H): H 8.614 8.614 8.454 0.160 RESID 203 (T): N 113.640 113.640 123.642 -10.002 RESID 203 (T): HA 4.736 4.736 4.589 0.147 RESID 203 (T): CA 58.490 58.490 58.829 -0.339 RESID 203 (T): H 7.996 7.996 8.297 -0.301 RESID 204 (P): HA 3.913 3.913 3.913 -0.000 RESID 204 (P): C 177.020 177.020 177.673 -0.653 RESID 204 (P): CA 63.920 63.920 64.691 -0.771 RESID 204 (P): CB 32.910 32.910 31.756 1.154 RESID 205 (A): N 123.720 123.720 121.293 2.427 RESID 205 (A): HA 4.054 4.054 3.959 0.095 RESID 205 (A): C 180.110 180.110 179.643 0.467 RESID 205 (A): CA 55.770 55.770 55.309 0.461 RESID 205 (A): CB 18.500 18.500 18.204 0.296 RESID 205 (A): H 8.051 8.051 8.388 -0.337 RESID 206 (K): N 115.160 115.160 117.133 -1.973 RESID 206 (K): HA 3.891 3.891 4.023 -0.132 RESID 206 (K): C 179.170 179.170 178.665 0.505 RESID 206 (K): CA 59.540 59.540 58.609 0.931 RESID 206 (K): CB 32.900 32.900 32.198 0.702 RESID 206 (K): H 8.194 8.194 7.616 0.578 RESID 207 (L): N 119.280 119.280 121.424 -2.144 RESID 207 (L): HA 3.700 3.700 3.973 -0.273 RESID 207 (L): C 177.750 177.750 177.607 0.143 RESID 207 (L): CA 56.350 56.350 57.206 -0.856 RESID 207 (L): CB 40.110 40.110 41.682 -1.572 RESID 207 (L): H 6.923 6.923 7.013 -0.090 RESID 208 (E): N 118.550 118.550 119.183 -0.633 RESID 208 (E): HA 3.796 3.796 3.822 -0.026 RESID 208 (E): C 179.530 179.530 179.280 0.250 RESID 208 (E): CA 59.280 59.280 59.442 -0.162 RESID 208 (E): CB 28.820 28.820 29.274 -0.454 RESID 208 (E): H 7.758 7.758 8.605 -0.847 RESID 209 (R): N 118.630 118.630 118.933 -0.303 RESID 209 (R): HA 4.094 4.094 4.058 0.036 RESID 209 (R): C 177.940 177.940 178.350 -0.410 RESID 209 (R): CA 59.010 59.010 59.265 -0.255 RESID 209 (R): CB 29.760 29.760 30.109 -0.349 RESID 209 (R): H 7.771 7.771 8.207 -0.436 RESID 210 (L): N 120.460 120.460 121.972 -1.512 RESID 210 (L): HA 4.138 4.138 4.073 0.065 RESID 210 (L): C 178.400 178.400 178.073 0.327 RESID 210 (L): CA 58.150 58.150 58.024 0.126 RESID 210 (L): CB 41.440 41.440 41.587 -0.147 RESID 210 (L): H 7.228 7.228 7.377 -0.149 RESID 211 (V): N 117.460 117.460 119.140 -1.680 RESID 211 (V): HA 3.494 3.494 3.582 -0.088 RESID 211 (V): C 177.680 177.680 178.106 -0.426 RESID 211 (V): CA 66.920 66.920 67.148 -0.228 RESID 211 (V): CB 31.120 31.120 30.975 0.145 RESID 211 (V): H 8.321 8.321 7.991 0.330 RESID 212 (A): N 123.460 123.460 122.579 0.881 RESID 212 (A): HA 4.081 4.081 4.260 -0.179 RESID 212 (A): C 180.700 180.700 180.028 0.672 RESID 212 (A): CA 55.200 55.200 54.983 0.217 RESID 212 (A): CB 17.910 17.910 18.442 -0.531 RESID 212 (A): H 8.009 8.009 8.133 -0.124 RESID 213 (E): N 117.380 117.380 119.032 -1.652 RESID 213 (E): HA 3.971 3.971 4.161 -0.190 RESID 213 (E): C 180.650 180.650 179.206 1.444 RESID 213 (E): CA 59.150 59.150 58.779 0.371 RESID 213 (E): CB 29.600 29.600 29.659 -0.059 RESID 213 (E): H 8.017 8.017 7.893 0.124 RESID 214 (L): N 119.310 119.310 119.387 -0.077 RESID 214 (L): HA 3.932 3.932 4.044 -0.112 RESID 214 (L): C 178.180 178.180 179.575 -1.395 RESID 214 (L): CA 57.630 57.630 57.773 -0.143 RESID 214 (L): CB 42.670 42.670 41.825 0.845 RESID 214 (L): H 8.358 8.358 8.488 -0.130 RESID 215 (S): N 111.790 111.790 115.403 -3.613 RESID 215 (S): HA 3.971 3.971 4.314 -0.343 RESID 215 (S): C 174.270 174.270 175.774 -1.504 RESID 215 (S): CA 61.210 61.210 61.195 0.015 RESID 215 (S): CB 63.170 63.170 63.607 -0.437 RESID 215 (S): H 7.987 7.987 8.451 -0.464 RESID 216 (L): N 118.370 118.370 119.852 -1.482 RESID 216 (L): HA 4.324 4.324 4.442 -0.118 RESID 216 (L): C 177.760 177.760 177.159 0.601 RESID 216 (L): CA 54.470 54.470 54.701 -0.231 RESID 216 (L): CB 42.580 42.580 42.058 0.522 RESID 216 (L): H 6.947 6.947 7.509 -0.562 RESID 217 (Q): N 120.780 120.780 120.883 -0.103 RESID 217 (Q): HA 4.272 4.272 4.349 -0.077 RESID 217 (Q): CA 53.500 53.500 53.033 0.466 RESID 217 (Q): H 7.409 7.409 7.587 -0.178 RESID 218 (P): HA 4.293 4.293 4.230 0.063 RESID 218 (P): C 177.710 177.710 176.801 0.909 RESID 218 (P): CA 63.530 63.530 64.083 -0.553 RESID 218 (P): CB 31.460 31.460 31.384 0.076 RESID 219 (G): N 110.660 110.660 110.884 -0.224 RESID 219 (G): C 172.680 172.680 173.353 -0.673 RESID 219 (G): CA 45.080 45.080 45.065 0.015 RESID 219 (G): H 8.732 8.732 8.225 0.507 RESID 220 (V): N 119.020 119.020 120.940 -1.920 RESID 220 (V): HA 3.879 3.879 4.222 -0.343 RESID 220 (V): C 175.700 175.700 175.538 0.162 RESID 220 (V): CA 63.000 63.000 63.346 -0.346 RESID 220 (V): CB 31.620 31.620 32.342 -0.722 RESID 220 (V): H 7.317 7.317 7.514 -0.197 RESID 221 (Y): N 127.780 127.780 125.987 1.793 RESID 221 (Y): HA 4.682 4.682 4.428 0.254 RESID 221 (Y): C 175.600 175.600 175.768 -0.168 RESID 221 (Y): CA 58.600 58.600 60.537 -1.937 RESID 221 (Y): CB 39.840 39.840 39.406 0.434 RESID 221 (Y): H 8.954 8.954 9.108 -0.154 RESID 222 (A): N 119.070 119.070 116.983 2.087 RESID 222 (A): HA 4.612 4.612 4.672 -0.060 RESID 222 (A): C 175.320 175.320 174.463 0.857 RESID 222 (A): CA 52.220 52.220 51.921 0.299 RESID 222 (A): CB 22.480 22.480 21.721 0.759 RESID 222 (A): H 7.739 7.739 7.833 -0.094 RESID 223 (V): N 118.890 118.890 119.037 -0.147 RESID 223 (V): HA 5.115 5.115 5.087 0.028 RESID 223 (V): C 173.530 173.530 174.020 -0.490 RESID 223 (V): CA 60.650 60.650 60.262 0.388 RESID 223 (V): CB 33.960 33.960 34.867 -0.907 RESID 223 (V): H 8.256 8.256 8.426 -0.170 RESID 224 (H): N 122.500 122.500 126.777 -4.277 RESID 224 (H): HA 5.017 5.017 5.028 -0.011 RESID 224 (H): C 172.680 172.680 173.059 -0.379 RESID 224 (H): CA 54.340 54.340 55.484 -1.144 RESID 224 (H): CB 33.650 33.650 33.772 -0.121 RESID 224 (H): H 8.845 8.845 9.069 -0.224 RESID 225 (W): N 119.250 119.250 123.691 -4.441 RESID 225 (W): HA 5.906 5.906 5.741 0.165 RESID 225 (W): C 173.420 173.420 173.999 -0.579 RESID 225 (W): CA 54.410 54.410 54.725 -0.315 RESID 225 (W): CB 32.790 32.790 32.182 0.608 RESID 225 (W): H 8.324 8.324 7.715 0.609 RESID 226 (Y): N 116.780 116.780 121.993 -5.213 RESID 226 (Y): HA 4.605 4.605 4.707 -0.102 RESID 226 (Y): C 174.770 174.770 173.643 1.127 RESID 226 (Y): CA 56.580 56.580 57.610 -1.030 RESID 226 (Y): CB 41.800 41.800 42.942 -1.142 RESID 226 (Y): H 9.155 9.155 9.258 -0.103 RESID 227 (A): N 125.910 125.910 129.309 -3.399 RESID 227 (A): HA 4.626 4.626 4.493 0.133 RESID 227 (A): C 177.920 177.920 176.236 1.684 RESID 227 (A): CA 52.140 52.140 51.523 0.618 RESID 227 (A): CB 20.020 20.020 19.158 0.862 RESID 227 (A): H 9.100 9.100 8.131 0.969 RESID 228 (G): N 109.640 109.640 112.145 -2.505 RESID 228 (G): C 173.140 173.140 172.659 0.481 RESID 228 (G): CA 44.940 44.940 44.577 0.363 RESID 228 (G): H 7.998 7.998 8.453 -0.455 RESID 229 (E): N 118.720 118.720 116.289 2.431 RESID 229 (E): HA 4.296 4.296 4.504 -0.208 RESID 229 (E): C 176.240 176.240 176.060 0.180 RESID 229 (E): CA 56.200 56.200 56.426 -0.226 RESID 229 (E): CB 30.410 30.410 30.331 0.079 RESID 229 (E): H 8.416 8.416 8.649 -0.233 RESID 230 (H): N 118.440 118.440 119.426 -0.986 RESID 230 (H): HA 4.626 4.626 4.718 -0.092 RESID 230 (H): C 173.960 173.960 174.859 -0.899 RESID 230 (H): CA 54.960 54.960 56.262 -1.302 RESID 230 (H): CB 29.210 29.210 29.603 -0.393 RESID 230 (H): H 8.360 8.360 8.193 0.167 RESID 231 (A): N 125.560 125.560 130.654 -5.094 RESID 231 (A): HA 4.171 4.171 4.382 -0.211 RESID 231 (A): C 177.280 177.280 175.780 1.500 RESID 231 (A): CA 52.510 52.510 51.685 0.825 RESID 231 (A): CB 19.130 19.130 18.247 0.883 RESID 231 (A): H 8.356 8.356 8.894 -0.538 RESID 232 (Q): N 119.610 119.610 118.351 1.259 RESID 232 (Q): HA 4.226 4.226 4.387 -0.161 RESID 232 (Q): C 175.300 175.300 174.297 1.003 RESID 232 (Q): CA 55.630 55.630 55.936 -0.306 RESID 232 (Q): CB 29.410 29.410 30.707 -1.297 RESID 232 (Q): H 8.177 8.177 7.512 0.665 RESID 233 (A): N 125.510 125.510 125.894 -0.384 RESID 233 (A): HA 4.237 4.237 4.394 -0.157 RESID 233 (A): C 176.520 176.520 176.004 0.516 RESID 233 (A): CA 52.480 52.480 52.657 -0.177 RESID 233 (A): CB 19.210 19.210 19.522 -0.312 RESID 233 (A): H 8.256 8.256 8.310 -0.054 N HA C CA CB H RESID 143 (D): -1.070 -0.106 0.367 0.708 -10.393 -0.278 RESID 144 (E): 0.225 -0.059 -0.270 0.249 12.730 0.271 RESID 145 (G): 1.660 ----- 0.530 0.172 ----- 0.433 RESID 146 (L): 1.918 -0.604 2.067 0.751 -2.833 0.679 RESID 147 (Q): 1.410 0.168 ----- -0.171 ----- 0.268 RESID 148 (P): ----- 0.317 1.338 -0.557 1.282 ----- RESID 149 (Y): -4.081 -0.018 -0.435 0.881 2.286 -0.313 RESID 150 (Q): -3.110 0.052 0.355 0.312 1.512 -0.220 RESID 151 (V): -5.216 0.166 -0.965 -0.813 2.085 -0.450 RESID 152 (R): -1.793 -0.017 0.619 0.314 0.395 -0.227 RESID 153 (V): 0.000 0.080 1.137 0.715 -0.120 0.532 RESID 154 (I): -2.637 0.536 1.792 0.261 -0.601 0.030 RESID 155 (C): -4.062 0.113 -1.785 -0.796 2.662 0.133 RESID 156 (R): -1.765 0.068 ----- -1.481 ----- -0.299 RESID 157 (P): ----- -0.025 3.221 1.413 -0.362 ----- RESID 158 (K): -0.671 0.001 -0.248 1.515 0.748 0.159 RESID 159 (A): -2.400 1.469 -0.633 -1.738 0.497 0.232 RESID 160 (E): -0.836 -0.291 -0.825 1.226 0.369 -0.220 RESID 161 (T): -3.134 -0.070 -0.470 -0.045 -0.658 -0.079 RESID 162 (Y): 1.901 -0.162 1.731 0.791 0.287 0.004 RESID 163 (V): 0.096 -0.205 0.030 0.928 0.489 0.024 RESID 164 (R): -2.364 -0.307 -0.754 0.924 0.012 -0.046 RESID 165 (A): -2.235 -0.067 0.868 0.110 -0.288 0.037 RESID 166 (H): -2.597 -0.150 -0.599 -0.423 -1.097 0.169 RESID 167 (I): -1.339 -0.222 0.519 0.934 -0.225 -0.519 RESID 168 (V): 0.681 -0.374 0.950 1.577 -0.503 0.587 RESID 169 (Q): -0.590 0.047 0.677 -0.336 -0.112 0.036 RESID 170 (R): -2.642 0.166 -0.931 -2.054 0.058 -0.428 RESID 171 (T): -4.837 0.314 -1.195 -3.462 -0.004 -0.590 RESID 172 (S): -2.567 0.339 -1.525 -1.795 0.578 -0.492 RESID 173 (S): -0.825 0.203 -0.859 -1.718 0.707 -0.200 RESID 174 (N): -0.456 -0.189 0.291 1.482 0.162 0.588 RESID 175 (D): 2.239 0.198 0.406 -0.611 0.319 0.722 RESID 176 (I): 1.221 0.189 -0.739 0.160 1.511 -0.261 RESID 177 (T): -0.107 -0.093 -0.891 0.545 0.288 -0.198 RESID 178 (L): 3.071 0.297 -0.823 -1.379 0.471 0.291 RESID 179 (R): 3.954 -0.204 0.273 0.091 -2.526 0.131 RESID 180 (G): -1.358 ----- -0.333 0.302 ----- -0.727 RESID 181 (I): -0.400 0.074 -0.302 0.296 0.185 0.033 RESID 182 (R): -1.192 0.210 0.517 -0.909 1.437 -0.142 RESID 183 (T): 0.222 0.211 -0.098 0.600 0.365 0.352 RESID 184 (G): -2.344 ----- ----- 1.236 ----- 0.044 RESID 185 (P): ----- 0.037 0.989 0.746 0.086 ----- RESID 186 (A): 1.151 0.072 -1.272 0.024 0.727 -0.576 RESID 187 (G): -0.807 ----- -1.433 -0.463 ----- -0.016 RESID 188 (D): -5.376 -0.137 -1.034 -0.915 -1.600 0.148 RESID 189 (D): 0.644 -0.114 1.324 1.646 -1.974 0.043 RESID 190 (N): -1.174 -0.451 1.090 0.091 -0.856 -0.510 RESID 191 (I): -6.195 0.285 0.401 -0.440 -0.782 -0.194 RESID 192 (T): -8.384 0.135 0.592 -0.683 0.499 -0.229 RESID 193 (L): -0.232 0.213 -0.108 -0.275 1.673 0.294 RESID 194 (T): 0.003 0.427 0.288 1.382 0.335 -0.989 RESID 195 (A): -2.199 0.303 -1.013 -0.494 0.628 0.462 RESID 196 (H): -1.931 -0.029 -1.240 -0.722 -0.636 -0.464 RESID 197 (L): 0.671 0.326 0.883 -0.140 -0.395 -0.233 RESID 198 (L): 0.905 0.195 0.211 0.391 1.736 -0.197 RESID 199 (M): -2.991 0.037 -0.041 2.078 0.129 0.095 RESID 200 (V): -1.967 0.417 -0.145 -1.092 1.368 -0.213 RESID 201 (G): -3.387 ----- 0.279 -1.379 ----- 0.049 RESID 202 (H): -6.355 0.153 1.104 0.459 -1.842 0.160 RESID 203 (T): -10.002 0.147 ----- -0.339 ----- -0.301 RESID 204 (P): ----- -0.000 -0.653 -0.771 1.154 ----- RESID 205 (A): 2.427 0.095 0.467 0.461 0.296 -0.337 RESID 206 (K): -1.973 -0.132 0.505 0.931 0.702 0.578 RESID 207 (L): -2.144 -0.273 0.143 -0.856 -1.572 -0.090 RESID 208 (E): -0.633 -0.026 0.250 -0.162 -0.454 -0.847 RESID 209 (R): -0.303 0.036 -0.410 -0.255 -0.349 -0.436 RESID 210 (L): -1.512 0.065 0.327 0.126 -0.147 -0.149 RESID 211 (V): -1.680 -0.088 -0.426 -0.228 0.145 0.330 RESID 212 (A): 0.881 -0.179 0.672 0.217 -0.531 -0.124 RESID 213 (E): -1.652 -0.190 1.444 0.371 -0.059 0.124 RESID 214 (L): -0.077 -0.112 -1.395 -0.143 0.845 -0.130 RESID 215 (S): -3.613 -0.343 -1.504 0.015 -0.437 -0.464 RESID 216 (L): -1.482 -0.118 0.601 -0.231 0.522 -0.562 RESID 217 (Q): -0.103 -0.077 ----- 0.466 ----- -0.178 RESID 218 (P): ----- 0.063 0.909 -0.553 0.076 ----- RESID 219 (G): -0.224 ----- -0.673 0.015 ----- 0.507 RESID 220 (V): -1.920 -0.343 0.162 -0.346 -0.722 -0.197 RESID 221 (Y): 1.793 0.254 -0.168 -1.937 0.434 -0.154 RESID 222 (A): 2.087 -0.060 0.857 0.299 0.759 -0.094 RESID 223 (V): -0.147 0.028 -0.490 0.388 -0.907 -0.170 RESID 224 (H): -4.277 -0.011 -0.379 -1.144 -0.121 -0.224 RESID 225 (W): -4.441 0.165 -0.579 -0.315 0.608 0.609 RESID 226 (Y): -5.213 -0.102 1.127 -1.030 -1.142 -0.103 RESID 227 (A): -3.399 0.133 1.684 0.618 0.862 0.969 RESID 228 (G): -2.505 ----- 0.481 0.363 ----- -0.455 RESID 229 (E): 2.431 -0.208 0.180 -0.226 0.079 -0.233 RESID 230 (H): -0.986 -0.092 -0.899 -1.302 -0.393 0.167 RESID 231 (A): -5.094 -0.211 1.500 0.825 0.883 -0.538 RESID 232 (Q): 1.259 -0.161 1.003 -0.306 -1.297 0.665 RESID 233 (A): -0.384 -0.157 0.516 -0.177 -0.312 -0.054 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 87 Average Difference: 1.365 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 99 Average Difference: -0.031 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 87 Average Difference: -0.112 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 92 Average Difference: 0.042 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 2.077 ppm Count: 81 Average Difference: -0.114 +/- 2.086 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 87 Average Difference: 0.050 +/- 0.376 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 142 (E): N 123.190 123.190 122.099 1.091 RESID 142 (E): HA 4.259 4.259 4.631 -0.372 RESID 142 (E): C 176.320 176.320 175.125 1.195 RESID 142 (E): CA 56.900 56.900 56.079 0.821 RESID 142 (E): CB 29.660 29.660 30.806 -1.146 RESID 142 (E): H 8.483 8.483 8.453 0.030 RESID 143 (D): N 120.720 120.720 123.338 -2.618 RESID 143 (D): HA 4.626 4.626 4.727 -0.101 RESID 143 (D): C 176.240 176.240 175.951 0.289 RESID 143 (D): CA 54.510 54.510 54.043 0.467 RESID 143 (D): CB 29.680 29.680 41.487 -11.807 RESID 143 (D): H 8.239 8.239 8.635 -0.396 RESID 144 (E): N 120.380 120.380 119.505 0.875 RESID 144 (E): HA 4.316 4.316 4.404 -0.088 RESID 144 (E): C 176.720 176.720 176.591 0.129 RESID 144 (E): CA 56.610 56.610 56.392 0.218 RESID 144 (E): CB 40.990 40.990 28.512 12.478 RESID 144 (E): H 8.246 8.246 8.399 -0.153 RESID 145 (G): N 108.670 108.670 106.522 2.148 RESID 145 (G): C 173.960 173.960 173.254 0.706 RESID 145 (G): CA 45.170 45.170 44.933 0.237 RESID 145 (G): H 8.398 8.398 7.727 0.671 RESID 146 (L): N 121.370 121.370 120.241 1.129 RESID 146 (L): HA 4.363 4.363 5.102 -0.739 RESID 146 (L): C 176.740 176.740 175.167 1.573 RESID 146 (L): CA 55.130 55.130 53.819 1.311 RESID 146 (L): CB 43.170 43.170 45.509 -2.339 RESID 146 (L): H 8.114 8.114 7.490 0.624 RESID 147 (Q): N 122.480 122.480 120.980 1.500 RESID 147 (Q): HA 4.888 4.888 4.509 0.379 RESID 147 (Q): CA 52.270 52.270 52.276 -0.006 RESID 147 (Q): H 8.937 8.937 8.475 0.462 RESID 148 (P): HA 5.426 5.426 5.084 0.342 RESID 148 (P): C 177.000 177.000 175.835 1.165 RESID 148 (P): CA 61.940 61.940 62.662 -0.722 RESID 148 (P): CB 33.000 33.000 31.569 1.431 RESID 149 (Y): N 119.560 119.560 124.361 -4.801 RESID 149 (Y): HA 5.207 5.207 5.354 -0.147 RESID 149 (Y): C 174.460 174.460 175.105 -0.645 RESID 149 (Y): CA 57.590 57.590 56.454 1.136 RESID 149 (Y): CB 44.730 44.730 42.592 2.139 RESID 149 (Y): H 8.879 8.879 9.332 -0.454 RESID 150 (Q): N 117.880 117.880 120.587 -2.707 RESID 150 (Q): HA 5.581 5.581 5.255 0.326 RESID 150 (Q): C 175.600 175.600 174.488 1.112 RESID 150 (Q): CA 54.000 54.000 54.583 -0.583 RESID 150 (Q): CB 32.830 32.830 31.640 1.190 RESID 150 (Q): H 9.360 9.360 9.496 -0.136 RESID 151 (V): N 120.870 120.870 126.144 -5.274 RESID 151 (V): HA 4.899 4.899 4.663 0.236 RESID 151 (V): C 173.760 173.760 173.757 0.003 RESID 151 (V): CA 61.250 61.250 60.420 0.829 RESID 151 (V): CB 34.910 34.910 34.584 0.326 RESID 151 (V): H 8.704 8.704 9.096 -0.392 RESID 152 (R): N 127.570 127.570 129.984 -2.414 RESID 152 (R): HA 5.507 5.507 5.361 0.146 RESID 152 (R): C 174.680 174.680 174.756 -0.076 RESID 152 (R): CA 54.850 54.850 54.349 0.501 RESID 152 (R): CB 33.540 33.540 31.716 1.824 RESID 152 (R): H 9.281 9.281 9.345 -0.064 RESID 153 (V): N 127.260 127.260 125.677 1.583 RESID 153 (V): HA 4.904 4.904 4.804 0.100 RESID 153 (V): C 174.410 174.410 173.436 0.974 RESID 153 (V): CA 60.500 60.500 59.794 0.706 RESID 153 (V): CB 35.100 35.100 34.885 0.215 RESID 153 (V): H 9.732 9.732 9.054 0.678 RESID 154 (I): N 127.210 127.210 130.086 -2.876 RESID 154 (I): HA 5.377 5.377 5.158 0.219 RESID 154 (I): C 176.390 176.390 174.676 1.714 RESID 154 (I): CA 60.140 60.140 59.660 0.479 RESID 154 (I): CB 38.290 38.290 39.132 -0.842 RESID 154 (I): H 8.982 8.982 8.735 0.247 RESID 155 (C): N 122.760 122.760 126.983 -4.223 RESID 155 (C): HA 5.579 5.579 5.631 -0.052 RESID 155 (C): C 171.850 171.850 173.974 -2.124 RESID 155 (C): CA 54.630 54.630 55.026 -0.396 RESID 155 (C): CB 33.500 33.500 31.645 1.855 RESID 155 (C): H 9.438 9.438 9.424 0.014 RESID 156 (R): N 119.770 119.770 121.389 -1.619 RESID 156 (R): HA 5.079 5.079 4.997 0.082 RESID 156 (R): CA 54.050 54.050 55.634 -1.584 RESID 156 (R): H 8.521 8.521 8.687 -0.166 RESID 157 (P): HA 4.238 4.238 4.283 -0.045 RESID 157 (P): C 180.150 180.150 177.452 2.698 RESID 157 (P): CA 66.520 66.520 65.226 1.294 RESID 157 (P): CB 31.590 31.590 31.893 -0.303 RESID 158 (K): N 115.210 115.210 115.207 0.003 RESID 158 (K): HA 4.251 4.251 4.248 0.003 RESID 158 (K): C 176.920 176.920 176.380 0.540 RESID 158 (K): CA 58.360 58.360 57.500 0.860 RESID 158 (K): CB 31.810 31.810 31.683 0.127 RESID 158 (K): H 8.496 8.496 8.263 0.233 RESID 159 (A): N 120.170 120.170 121.562 -1.392 RESID 159 (A): HA 4.529 4.529 3.592 0.937 RESID 159 (A): C 177.550 177.550 178.344 -0.794 RESID 159 (A): CA 52.330 52.330 53.551 -1.221 RESID 159 (A): CB 19.280 19.280 19.313 -0.033 RESID 159 (A): H 7.910 7.910 7.920 -0.010 RESID 160 (E): N 119.120 119.120 119.896 -0.776 RESID 160 (E): HA 3.550 3.550 3.873 -0.323 RESID 160 (E): C 177.560 177.560 178.423 -0.863 RESID 160 (E): CA 61.120 61.120 59.651 1.469 RESID 160 (E): CB 29.190 29.190 29.136 0.054 RESID 160 (E): H 7.554 7.554 7.874 -0.320 RESID 161 (T): N 111.740 111.740 113.256 -1.516 RESID 161 (T): HA 3.984 3.984 4.011 -0.027 RESID 161 (T): C 176.510 176.510 176.795 -0.285 RESID 161 (T): CA 66.200 66.200 66.125 0.075 RESID 161 (T): CB 68.160 68.160 68.341 -0.181 RESID 161 (T): H 8.284 8.284 7.861 0.423 RESID 162 (Y): N 121.260 121.260 119.689 1.571 RESID 162 (Y): HA 4.423 4.423 4.730 -0.307 RESID 162 (Y): C 178.820 178.820 177.810 1.010 RESID 162 (Y): CA 60.130 60.130 59.434 0.697 RESID 162 (Y): CB 37.730 37.730 37.708 0.022 RESID 162 (Y): H 7.338 7.338 7.311 0.027 RESID 163 (V): N 122.680 122.680 122.534 0.146 RESID 163 (V): HA 3.542 3.542 3.719 -0.177 RESID 163 (V): C 177.950 177.950 177.835 0.115 RESID 163 (V): CA 67.230 67.230 66.299 0.931 RESID 163 (V): CB 31.400 31.400 30.925 0.475 RESID 163 (V): H 8.410 8.410 8.343 0.067 RESID 164 (R): N 118.200 118.200 120.583 -2.383 RESID 164 (R): HA 3.673 3.673 3.992 -0.319 RESID 164 (R): C 177.490 177.490 178.220 -0.730 RESID 164 (R): CA 60.990 60.990 60.040 0.950 RESID 164 (R): CB 30.090 30.090 30.102 -0.012 RESID 164 (R): H 8.606 8.606 8.598 0.008 RESID 165 (A): N 118.270 118.270 120.374 -2.104 RESID 165 (A): HA 4.054 4.054 4.099 -0.045 RESID 165 (A): C 180.370 180.370 179.506 0.864 RESID 165 (A): CA 55.150 55.150 55.027 0.123 RESID 165 (A): CB 17.830 17.830 18.086 -0.256 RESID 165 (A): H 7.788 7.788 7.765 0.023 RESID 166 (H): N 116.930 116.930 119.286 -2.356 RESID 166 (H): HA 4.215 4.215 4.297 -0.082 RESID 166 (H): C 177.160 177.160 177.613 -0.453 RESID 166 (H): CA 59.540 59.540 59.979 -0.439 RESID 166 (H): CB 28.940 28.940 30.032 -1.092 RESID 166 (H): H 8.191 8.191 8.001 0.190 RESID 167 (I): N 118.600 118.600 119.833 -1.233 RESID 167 (I): HA 3.495 3.495 3.648 -0.153 RESID 167 (I): C 178.680 178.680 178.267 0.413 RESID 167 (I): CA 66.610 66.610 65.808 0.802 RESID 167 (I): CB 37.740 37.740 37.854 -0.114 RESID 167 (I): H 8.237 8.237 8.592 -0.355 RESID 168 (V): N 121.960 121.960 120.506 1.454 RESID 168 (V): HA 3.414 3.414 3.718 -0.304 RESID 168 (V): C 178.450 178.450 178.384 0.066 RESID 168 (V): CA 67.200 67.200 66.925 0.275 RESID 168 (V): CB 31.550 31.550 31.390 0.160 RESID 168 (V): H 8.589 8.589 8.099 0.490 RESID 169 (Q): N 118.920 118.920 120.413 -1.493 RESID 169 (Q): HA 4.039 4.039 4.162 -0.123 RESID 169 (Q): C 179.240 179.240 178.344 0.896 RESID 169 (Q): CA 59.230 59.230 58.656 0.575 RESID 169 (Q): CB 28.300 28.300 28.650 -0.350 RESID 169 (Q): H 8.228 8.228 7.989 0.239 RESID 170 (R): N 116.050 116.050 119.811 -3.761 RESID 170 (R): HA 4.258 4.258 4.039 0.219 RESID 170 (R): C 178.030 178.030 178.757 -0.727 RESID 170 (R): CA 56.160 56.160 58.241 -2.081 RESID 170 (R): CB 29.870 29.870 29.779 0.091 RESID 170 (R): H 8.017 8.017 8.499 -0.482 RESID 171 (T): N 108.860 108.860 112.393 -3.533 RESID 171 (T): HA 4.416 4.416 4.140 0.276 RESID 171 (T): C 175.260 175.260 176.274 -1.014 RESID 171 (T): CA 62.930 62.930 66.317 -3.387 RESID 171 (T): CB 68.070 68.070 68.360 -0.290 RESID 171 (T): H 7.852 7.852 8.382 -0.530 RESID 172 (S): N 116.840 116.840 118.425 -1.585 RESID 172 (S): HA 4.579 4.579 4.726 -0.147 RESID 172 (S): C 175.710 175.710 177.374 -1.664 RESID 172 (S): CA 60.200 60.200 61.397 -1.197 RESID 172 (S): CB 63.300 63.300 62.588 0.712 RESID 172 (S): H 7.637 7.637 8.024 -0.387 RESID 173 (S): N 115.830 115.830 118.219 -2.389 RESID 173 (S): HA 4.537 4.537 4.350 0.187 RESID 173 (S): C 174.410 174.410 175.043 -0.633 RESID 173 (S): CA 58.670 58.670 60.078 -1.408 RESID 173 (S): CB 63.780 63.780 63.424 0.356 RESID 173 (S): H 7.936 7.936 7.951 -0.015 RESID 174 (N): N 117.310 117.310 118.421 -1.111 RESID 174 (N): HA 4.743 4.743 4.912 -0.169 RESID 174 (N): C 174.430 174.430 174.389 0.041 RESID 174 (N): CA 54.000 54.000 52.966 1.034 RESID 174 (N): CB 39.000 39.000 38.597 0.403 RESID 174 (N): H 8.113 8.113 7.492 0.621 RESID 175 (D): N 116.820 116.820 114.078 2.742 RESID 175 (D): HA 4.444 4.444 4.283 0.161 RESID 175 (D): C 174.880 174.880 174.644 0.236 RESID 175 (D): CA 55.120 55.120 55.978 -0.858 RESID 175 (D): CB 39.600 39.600 39.328 0.272 RESID 175 (D): H 8.358 8.358 7.915 0.443 RESID 176 (I): N 118.960 118.960 117.799 1.161 RESID 176 (I): HA 4.463 4.463 4.768 -0.305 RESID 176 (I): C 174.700 174.700 175.193 -0.493 RESID 176 (I): CA 60.850 60.850 60.454 0.396 RESID 176 (I): CB 40.740 40.740 40.447 0.294 RESID 176 (I): H 7.715 7.715 7.900 -0.185 RESID 177 (T): N 122.480 122.480 121.972 0.508 RESID 177 (T): HA 4.482 4.482 4.636 -0.154 RESID 177 (T): C 173.040 173.040 173.070 -0.030 RESID 177 (T): CA 62.390 62.390 61.560 0.830 RESID 177 (T): CB 70.320 70.320 70.096 0.224 RESID 177 (T): H 8.773 8.773 9.210 -0.437 RESID 178 (L): N 129.770 129.770 125.438 4.332 RESID 178 (L): HA 4.688 4.688 4.620 0.068 RESID 178 (L): C 175.970 175.970 177.199 -1.229 RESID 178 (L): CA 54.160 54.160 55.101 -0.941 RESID 178 (L): CB 43.050 43.050 43.113 -0.063 RESID 178 (L): H 9.067 9.067 8.523 0.544 RESID 179 (R): N 127.920 127.920 123.703 4.217 RESID 179 (R): HA 4.520 4.520 4.714 -0.194 RESID 179 (R): C 176.520 176.520 175.980 0.540 RESID 179 (R): CA 55.810 55.810 55.350 0.460 RESID 179 (R): CB 30.310 30.310 32.155 -1.845 RESID 179 (R): H 9.187 9.187 9.063 0.124 RESID 180 (G): N 105.030 105.030 106.177 -1.147 RESID 180 (G): C 171.370 171.370 171.719 -0.349 RESID 180 (G): CA 45.570 45.570 45.031 0.539 RESID 180 (G): H 7.287 7.287 7.809 -0.522 RESID 181 (I): N 120.340 120.340 119.787 0.553 RESID 181 (I): HA 5.115 5.115 4.949 0.166 RESID 181 (I): C 175.000 175.000 175.503 -0.503 RESID 181 (I): CA 60.620 60.620 60.420 0.200 RESID 181 (I): CB 40.910 40.910 41.053 -0.143 RESID 181 (I): H 8.495 8.495 8.462 0.033 RESID 182 (R): N 127.700 127.700 130.041 -2.341 RESID 182 (R): HA 4.949 4.949 4.753 0.196 RESID 182 (R): C 175.590 175.590 175.170 0.420 RESID 182 (R): CA 54.060 54.060 54.885 -0.824 RESID 182 (R): CB 33.500 33.500 32.133 1.367 RESID 182 (R): H 8.951 8.951 9.188 -0.237 RESID 183 (T): N 118.880 118.880 123.485 -4.605 RESID 183 (T): HA 5.434 5.434 4.863 0.571 RESID 183 (T): C 174.210 174.210 174.246 -0.036 RESID 183 (T): CA 60.840 60.840 61.785 -0.945 RESID 183 (T): CB 70.710 70.710 69.724 0.986 RESID 183 (T): H 8.849 8.849 8.517 0.332 RESID 184 (G): N 112.680 112.680 114.646 -1.966 RESID 184 (G): CA 44.730 44.730 43.183 1.547 RESID 184 (G): H 8.864 8.864 8.719 0.145 RESID 185 (P): HA 4.757 4.757 4.748 0.009 RESID 185 (P): C 177.180 177.180 176.336 0.844 RESID 185 (P): CA 63.250 63.250 62.269 0.981 RESID 185 (P): CB 32.850 32.850 32.667 0.183 RESID 186 (A): N 124.210 124.210 125.890 -1.680 RESID 186 (A): HA 4.544 4.544 4.366 0.178 RESID 186 (A): C 176.500 176.500 178.074 -1.574 RESID 186 (A): CA 51.380 51.380 51.841 -0.461 RESID 186 (A): CB 20.990 20.990 19.643 1.347 RESID 186 (A): H 8.118 8.118 8.825 -0.707 RESID 187 (G): N 107.610 107.610 108.084 -0.474 RESID 187 (G): C 173.770 173.770 175.042 -1.272 RESID 187 (G): CA 44.870 44.870 44.982 -0.112 RESID 187 (G): H 8.182 8.182 8.232 -0.050 RESID 188 (D): N 118.800 118.800 122.128 -3.328 RESID 188 (D): HA 4.346 4.346 4.549 -0.203 RESID 188 (D): C 175.140 175.140 176.163 -1.023 RESID 188 (D): CA 55.300 55.300 55.978 -0.678 RESID 188 (D): CB 39.470 39.470 41.040 -1.570 RESID 188 (D): H 8.620 8.620 8.474 0.146 RESID 189 (D): N 113.460 113.460 116.593 -3.133 RESID 189 (D): HA 4.514 4.514 4.778 -0.264 RESID 189 (D): C 175.260 175.260 173.878 1.382 RESID 189 (D): CA 55.100 55.100 54.157 0.943 RESID 189 (D): CB 39.710 39.710 41.049 -1.339 RESID 189 (D): H 8.492 8.492 8.374 0.118 RESID 190 (N): N 115.840 115.840 117.198 -1.358 RESID 190 (N): HA 5.260 5.260 5.501 -0.241 RESID 190 (N): C 174.270 174.270 173.047 1.223 RESID 190 (N): CA 52.780 52.780 52.849 -0.069 RESID 190 (N): CB 40.650 40.650 41.304 -0.654 RESID 190 (N): H 7.524 7.524 7.783 -0.259 RESID 191 (I): N 114.380 114.380 121.048 -6.668 RESID 191 (I): HA 4.904 4.904 4.655 0.249 RESID 191 (I): C 174.740 174.740 174.444 0.296 RESID 191 (I): CA 59.940 59.940 60.105 -0.165 RESID 191 (I): CB 41.750 41.750 42.595 -0.845 RESID 191 (I): H 9.056 9.056 9.281 -0.225 RESID 192 (T): N 115.430 115.430 124.203 -8.773 RESID 192 (T): HA 5.296 5.296 5.040 0.256 RESID 192 (T): C 174.220 174.220 174.026 0.194 RESID 192 (T): CA 60.460 60.460 61.616 -1.156 RESID 192 (T): CB 70.330 70.330 69.099 1.231 RESID 192 (T): H 8.871 8.871 9.012 -0.141 RESID 193 (L): N 128.460 128.460 130.717 -2.257 RESID 193 (L): HA 5.154 5.154 4.812 0.342 RESID 193 (L): C 175.570 175.570 176.327 -0.757 RESID 193 (L): CA 53.970 53.970 54.478 -0.508 RESID 193 (L): CB 44.710 44.710 42.187 2.523 RESID 193 (L): H 9.609 9.609 9.346 0.263 RESID 194 (T): N 120.740 120.740 123.176 -2.436 RESID 194 (T): HA 5.274 5.274 4.862 0.412 RESID 194 (T): C 173.430 173.430 173.203 0.227 RESID 194 (T): CA 61.530 61.530 61.931 -0.401 RESID 194 (T): CB 69.800 69.800 68.757 1.043 RESID 194 (T): H 8.175 8.175 9.303 -1.128 RESID 195 (A): N 129.700 129.700 130.570 -0.870 RESID 195 (A): HA 5.227 5.227 4.981 0.246 RESID 195 (A): C 175.320 175.320 176.159 -0.839 RESID 195 (A): CA 49.700 49.700 50.160 -0.460 RESID 195 (A): CB 20.670 20.670 20.727 -0.057 RESID 195 (A): H 9.633 9.633 9.188 0.446 RESID 196 (H): N 122.930 122.930 124.747 -1.817 RESID 196 (H): HA 4.950 4.950 5.397 -0.447 RESID 196 (H): C 173.450 173.450 174.842 -1.392 RESID 196 (H): CA 55.660 55.660 55.747 -0.087 RESID 196 (H): CB 29.660 29.660 30.448 -0.788 RESID 196 (H): H 8.891 8.891 9.307 -0.416 RESID 197 (L): N 124.650 124.650 124.164 0.486 RESID 197 (L): HA 5.549 5.549 5.178 0.370 RESID 197 (L): C 176.560 176.560 175.324 1.236 RESID 197 (L): CA 53.270 53.270 53.641 -0.371 RESID 197 (L): CB 45.500 45.500 46.330 -0.829 RESID 197 (L): H 9.258 9.258 9.482 -0.224 RESID 198 (L): N 121.810 121.810 120.400 1.410 RESID 198 (L): HA 5.368 5.368 5.053 0.315 RESID 198 (L): C 175.490 175.490 175.543 -0.053 RESID 198 (L): CA 54.160 54.160 53.802 0.358 RESID 198 (L): CB 46.130 46.130 44.669 1.461 RESID 198 (L): H 8.975 8.975 9.260 -0.285 RESID 199 (M): N 120.000 120.000 121.042 -1.042 RESID 199 (M): HA 5.050 5.050 5.496 -0.446 RESID 199 (M): C 174.660 174.660 175.434 -0.774 RESID 199 (M): CA 54.740 54.740 53.628 1.112 RESID 199 (M): CB 37.690 37.690 35.928 1.762 RESID 199 (M): H 9.110 9.110 8.770 0.340 RESID 200 (V): N 123.600 123.600 121.711 1.889 RESID 200 (V): HA 4.246 4.246 3.772 0.474 RESID 200 (V): C 176.670 176.670 177.266 -0.596 RESID 200 (V): CA 62.860 62.860 64.335 -1.475 RESID 200 (V): CB 32.230 32.230 30.720 1.510 RESID 200 (V): H 8.613 8.613 7.974 0.639 RESID 201 (G): N 113.460 113.460 117.005 -3.545 RESID 201 (G): C 173.330 173.330 172.725 0.605 RESID 201 (G): CA 44.910 44.910 45.476 -0.566 RESID 201 (G): H 8.492 8.492 8.165 0.327 RESID 202 (H): N 116.800 116.800 122.093 -5.293 RESID 202 (H): HA 4.927 4.927 4.733 0.194 RESID 202 (H): C 174.410 174.410 173.259 1.151 RESID 202 (H): CA 55.190 55.190 55.537 -0.347 RESID 202 (H): CB 28.710 28.710 30.432 -1.722 RESID 202 (H): H 8.614 8.614 8.428 0.186 RESID 203 (T): N 113.640 113.640 123.024 -9.384 RESID 203 (T): HA 4.736 4.736 4.634 0.102 RESID 203 (T): CA 58.490 58.490 60.157 -1.667 RESID 203 (T): H 7.996 7.996 8.415 -0.419 RESID 204 (P): HA 3.913 3.913 4.229 -0.316 RESID 204 (P): C 177.020 177.020 177.753 -0.733 RESID 204 (P): CA 63.920 63.920 64.470 -0.550 RESID 204 (P): CB 32.910 32.910 31.761 1.149 RESID 205 (A): N 123.720 123.720 122.350 1.370 RESID 205 (A): HA 4.054 4.054 4.067 -0.013 RESID 205 (A): C 180.110 180.110 179.555 0.555 RESID 205 (A): CA 55.770 55.770 55.293 0.477 RESID 205 (A): CB 18.500 18.500 18.310 0.190 RESID 205 (A): H 8.051 8.051 8.487 -0.436 RESID 206 (K): N 115.160 115.160 117.829 -2.669 RESID 206 (K): HA 3.891 3.891 4.018 -0.127 RESID 206 (K): C 179.170 179.170 178.560 0.610 RESID 206 (K): CA 59.540 59.540 58.626 0.915 RESID 206 (K): CB 32.900 32.900 32.016 0.885 RESID 206 (K): H 8.194 8.194 7.467 0.727 RESID 207 (L): N 119.280 119.280 121.871 -2.591 RESID 207 (L): HA 3.700 3.700 3.804 -0.104 RESID 207 (L): C 177.750 177.750 178.306 -0.556 RESID 207 (L): CA 56.350 56.350 57.608 -1.258 RESID 207 (L): CB 40.110 40.110 41.246 -1.136 RESID 207 (L): H 6.923 6.923 7.306 -0.383 RESID 208 (E): N 118.550 118.550 119.187 -0.637 RESID 208 (E): HA 3.796 3.796 3.778 0.018 RESID 208 (E): C 179.530 179.530 178.760 0.770 RESID 208 (E): CA 59.280 59.280 59.674 -0.394 RESID 208 (E): CB 28.820 28.820 29.256 -0.436 RESID 208 (E): H 7.758 7.758 8.406 -0.648 RESID 209 (R): N 118.630 118.630 119.065 -0.435 RESID 209 (R): HA 4.094 4.094 4.078 0.016 RESID 209 (R): C 177.940 177.940 178.874 -0.934 RESID 209 (R): CA 59.010 59.010 59.281 -0.271 RESID 209 (R): CB 29.760 29.760 30.201 -0.441 RESID 209 (R): H 7.771 7.771 7.705 0.066 RESID 210 (L): N 120.460 120.460 117.423 3.037 RESID 210 (L): HA 4.138 4.138 4.424 -0.286 RESID 210 (L): C 178.400 178.400 178.638 -0.238 RESID 210 (L): CA 58.150 58.150 57.532 0.618 RESID 210 (L): CB 41.440 41.440 41.471 -0.031 RESID 210 (L): H 7.228 7.228 7.647 -0.419 RESID 211 (V): N 117.460 117.460 121.136 -3.676 RESID 211 (V): HA 3.494 3.494 3.527 -0.033 RESID 211 (V): C 177.680 177.680 177.957 -0.277 RESID 211 (V): CA 66.920 66.920 66.936 -0.016 RESID 211 (V): CB 31.120 31.120 30.930 0.190 RESID 211 (V): H 8.321 8.321 8.398 -0.077 RESID 212 (A): N 123.460 123.460 123.277 0.183 RESID 212 (A): HA 4.081 4.081 4.155 -0.074 RESID 212 (A): C 180.700 180.700 179.204 1.496 RESID 212 (A): CA 55.200 55.200 54.992 0.208 RESID 212 (A): CB 17.910 17.910 18.480 -0.570 RESID 212 (A): H 8.009 8.009 8.264 -0.255 RESID 213 (E): N 117.380 117.380 119.417 -2.037 RESID 213 (E): HA 3.971 3.971 4.096 -0.125 RESID 213 (E): C 180.650 180.650 178.791 1.859 RESID 213 (E): CA 59.150 59.150 59.005 0.145 RESID 213 (E): CB 29.600 29.600 29.940 -0.340 RESID 213 (E): H 8.017 8.017 7.667 0.350 RESID 214 (L): N 119.310 119.310 119.944 -0.634 RESID 214 (L): HA 3.932 3.932 4.170 -0.238 RESID 214 (L): C 178.180 178.180 178.398 -0.218 RESID 214 (L): CA 57.630 57.630 57.685 -0.055 RESID 214 (L): CB 42.670 42.670 41.798 0.872 RESID 214 (L): H 8.358 8.358 8.314 0.044 RESID 215 (S): N 111.790 111.790 113.453 -1.663 RESID 215 (S): HA 3.971 3.971 4.338 -0.367 RESID 215 (S): C 174.270 174.270 175.873 -1.603 RESID 215 (S): CA 61.210 61.210 60.635 0.575 RESID 215 (S): CB 63.170 63.170 63.761 -0.592 RESID 215 (S): H 7.987 7.987 8.238 -0.251 RESID 216 (L): N 118.370 118.370 121.665 -3.295 RESID 216 (L): HA 4.324 4.324 4.272 0.052 RESID 216 (L): C 177.760 177.760 176.598 1.162 RESID 216 (L): CA 54.470 54.470 55.728 -1.258 RESID 216 (L): CB 42.580 42.580 42.406 0.174 RESID 216 (L): H 6.947 6.947 7.415 -0.468 RESID 217 (Q): N 120.780 120.780 118.581 2.199 RESID 217 (Q): HA 4.272 4.272 4.339 -0.067 RESID 217 (Q): CA 53.500 53.500 54.066 -0.566 RESID 217 (Q): H 7.409 7.409 7.374 0.035 RESID 218 (P): HA 4.293 4.293 4.195 0.098 RESID 218 (P): C 177.710 177.710 176.598 1.112 RESID 218 (P): CA 63.530 63.530 64.031 -0.501 RESID 218 (P): CB 31.460 31.460 31.136 0.324 RESID 219 (G): N 110.660 110.660 110.041 0.619 RESID 219 (G): C 172.680 172.680 173.758 -1.078 RESID 219 (G): CA 45.080 45.080 44.724 0.356 RESID 219 (G): H 8.732 8.732 7.950 0.782 RESID 220 (V): N 119.020 119.020 122.152 -3.132 RESID 220 (V): HA 3.879 3.879 3.974 -0.095 RESID 220 (V): C 175.700 175.700 175.522 0.178 RESID 220 (V): CA 63.000 63.000 64.288 -1.288 RESID 220 (V): CB 31.620 31.620 31.834 -0.214 RESID 220 (V): H 7.317 7.317 7.451 -0.134 RESID 221 (Y): N 127.780 127.780 126.755 1.025 RESID 221 (Y): HA 4.682 4.682 4.397 0.285 RESID 221 (Y): C 175.600 175.600 175.703 -0.103 RESID 221 (Y): CA 58.600 58.600 60.603 -2.003 RESID 221 (Y): CB 39.840 39.840 39.407 0.433 RESID 221 (Y): H 8.954 8.954 9.193 -0.239 RESID 222 (A): N 119.070 119.070 118.218 0.852 RESID 222 (A): HA 4.612 4.612 4.655 -0.043 RESID 222 (A): C 175.320 175.320 174.739 0.581 RESID 222 (A): CA 52.220 52.220 51.943 0.278 RESID 222 (A): CB 22.480 22.480 22.198 0.282 RESID 222 (A): H 7.739 7.739 7.749 -0.010 RESID 223 (V): N 118.890 118.890 119.126 -0.236 RESID 223 (V): HA 5.115 5.115 5.144 -0.029 RESID 223 (V): C 173.530 173.530 174.279 -0.749 RESID 223 (V): CA 60.650 60.650 60.972 -0.322 RESID 223 (V): CB 33.960 33.960 34.980 -1.020 RESID 223 (V): H 8.256 8.256 8.309 -0.053 RESID 224 (H): N 122.500 122.500 127.399 -4.899 RESID 224 (H): HA 5.017 5.017 4.944 0.073 RESID 224 (H): C 172.680 172.680 173.047 -0.367 RESID 224 (H): CA 54.340 54.340 55.384 -1.044 RESID 224 (H): CB 33.650 33.650 33.279 0.371 RESID 224 (H): H 8.845 8.845 9.169 -0.324 RESID 225 (W): N 119.250 119.250 124.271 -5.021 RESID 225 (W): HA 5.906 5.906 5.652 0.254 RESID 225 (W): C 173.420 173.420 173.598 -0.178 RESID 225 (W): CA 54.410 54.410 54.589 -0.179 RESID 225 (W): CB 32.790 32.790 32.329 0.461 RESID 225 (W): H 8.324 8.324 8.169 0.155 RESID 226 (Y): N 116.780 116.780 118.820 -2.040 RESID 226 (Y): HA 4.605 4.605 4.566 0.039 RESID 226 (Y): C 174.770 174.770 174.845 -0.075 RESID 226 (Y): CA 56.580 56.580 56.914 -0.334 RESID 226 (Y): CB 41.800 41.800 43.183 -1.383 RESID 226 (Y): H 9.155 9.155 8.937 0.218 RESID 227 (A): N 125.910 125.910 123.555 2.355 RESID 227 (A): HA 4.626 4.626 5.615 -0.989 RESID 227 (A): C 177.920 177.920 176.946 0.974 RESID 227 (A): CA 52.140 52.140 50.853 1.287 RESID 227 (A): CB 20.020 20.020 21.080 -1.060 RESID 227 (A): H 9.100 9.100 8.689 0.411 RESID 228 (G): N 109.640 109.640 112.568 -2.928 RESID 228 (G): C 173.140 173.140 173.143 -0.003 RESID 228 (G): CA 44.940 44.940 44.731 0.209 RESID 228 (G): H 7.998 7.998 8.763 -0.765 RESID 229 (E): N 118.720 118.720 119.738 -1.018 RESID 229 (E): HA 4.296 4.296 4.069 0.227 RESID 229 (E): C 176.240 176.240 176.671 -0.431 RESID 229 (E): CA 56.200 56.200 58.748 -2.548 RESID 229 (E): CB 30.410 30.410 30.177 0.233 RESID 229 (E): H 8.416 8.416 8.443 -0.027 RESID 230 (H): N 118.440 118.440 116.760 1.680 RESID 230 (H): HA 4.626 4.626 4.749 -0.123 RESID 230 (H): C 173.960 173.960 173.800 0.160 RESID 230 (H): CA 54.960 54.960 54.457 0.503 RESID 230 (H): CB 29.210 29.210 30.117 -0.907 RESID 230 (H): H 8.360 8.360 7.905 0.455 RESID 231 (A): N 125.560 125.560 121.450 4.110 RESID 231 (A): HA 4.171 4.171 4.224 -0.053 RESID 231 (A): C 177.280 177.280 176.541 0.739 RESID 231 (A): CA 52.510 52.510 52.366 0.144 RESID 231 (A): CB 19.130 19.130 17.197 1.933 RESID 231 (A): H 8.356 8.356 7.944 0.412 RESID 232 (Q): N 119.610 119.610 119.337 0.273 RESID 232 (Q): HA 4.226 4.226 4.263 -0.037 RESID 232 (Q): C 175.300 175.300 175.355 -0.055 RESID 232 (Q): CA 55.630 55.630 55.912 -0.282 RESID 232 (Q): CB 29.410 29.410 28.656 0.754 RESID 232 (Q): H 8.177 8.177 8.354 -0.177 RESID 233 (A): N 125.510 125.510 128.053 -2.543 RESID 233 (A): HA 4.237 4.237 4.620 -0.383 RESID 233 (A): C 176.520 176.520 175.890 0.630 RESID 233 (A): CA 52.480 52.480 52.171 0.309 RESID 233 (A): CB 19.210 19.210 20.971 -1.761 RESID 233 (A): H 8.256 8.256 8.348 -0.092 N HA C CA CB H RESID 143 (D): -2.618 -0.101 0.289 0.467 -11.807 -0.396 RESID 144 (E): 0.875 -0.088 0.129 0.218 12.478 -0.153 RESID 145 (G): 2.148 ----- 0.706 0.237 ----- 0.671 RESID 146 (L): 1.129 -0.739 1.573 1.311 -2.339 0.624 RESID 147 (Q): 1.500 0.379 ----- -0.006 ----- 0.462 RESID 148 (P): ----- 0.342 1.165 -0.722 1.431 ----- RESID 149 (Y): -4.801 -0.147 -0.645 1.136 2.139 -0.454 RESID 150 (Q): -2.707 0.326 1.112 -0.583 1.190 -0.136 RESID 151 (V): -5.274 0.236 0.003 0.829 0.326 -0.392 RESID 152 (R): -2.414 0.146 -0.076 0.501 1.824 -0.064 RESID 153 (V): 1.583 0.100 0.974 0.706 0.215 0.678 RESID 154 (I): -2.876 0.219 1.714 0.479 -0.842 0.247 RESID 155 (C): -4.223 -0.052 -2.124 -0.396 1.855 0.014 RESID 156 (R): -1.619 0.082 ----- -1.584 ----- -0.166 RESID 157 (P): ----- -0.045 2.698 1.294 -0.303 ----- RESID 158 (K): 0.003 0.003 0.540 0.860 0.127 0.233 RESID 159 (A): -1.392 0.937 -0.794 -1.221 -0.033 -0.010 RESID 160 (E): -0.776 -0.323 -0.863 1.469 0.054 -0.320 RESID 161 (T): -1.516 -0.027 -0.285 0.075 -0.181 0.423 RESID 162 (Y): 1.571 -0.307 1.010 0.697 0.022 0.027 RESID 163 (V): 0.146 -0.177 0.115 0.931 0.475 0.067 RESID 164 (R): -2.383 -0.319 -0.730 0.950 -0.012 0.008 RESID 165 (A): -2.104 -0.045 0.864 0.123 -0.256 0.023 RESID 166 (H): -2.356 -0.082 -0.453 -0.439 -1.092 0.190 RESID 167 (I): -1.233 -0.153 0.413 0.802 -0.114 -0.355 RESID 168 (V): 1.454 -0.304 0.066 0.275 0.160 0.490 RESID 169 (Q): -1.493 -0.123 0.896 0.575 -0.350 0.239 RESID 170 (R): -3.761 0.219 -0.727 -2.081 0.091 -0.482 RESID 171 (T): -3.533 0.276 -1.014 -3.387 -0.290 -0.530 RESID 172 (S): -1.585 -0.147 -1.664 -1.197 0.712 -0.387 RESID 173 (S): -2.389 0.187 -0.633 -1.408 0.356 -0.015 RESID 174 (N): -1.111 -0.169 0.041 1.034 0.403 0.621 RESID 175 (D): 2.742 0.161 0.236 -0.858 0.272 0.443 RESID 176 (I): 1.161 -0.305 -0.493 0.396 0.294 -0.185 RESID 177 (T): 0.508 -0.154 -0.030 0.830 0.224 -0.437 RESID 178 (L): 4.332 0.068 -1.229 -0.941 -0.063 0.544 RESID 179 (R): 4.217 -0.194 0.540 0.460 -1.845 0.124 RESID 180 (G): -1.147 ----- -0.349 0.539 ----- -0.522 RESID 181 (I): 0.553 0.166 -0.503 0.200 -0.143 0.033 RESID 182 (R): -2.341 0.196 0.420 -0.824 1.367 -0.237 RESID 183 (T): -4.605 0.571 -0.036 -0.945 0.986 0.332 RESID 184 (G): -1.966 ----- ----- 1.547 ----- 0.145 RESID 185 (P): ----- 0.009 0.844 0.981 0.183 ----- RESID 186 (A): -1.680 0.178 -1.574 -0.461 1.347 -0.707 RESID 187 (G): -0.474 ----- -1.272 -0.112 ----- -0.050 RESID 188 (D): -3.328 -0.203 -1.023 -0.678 -1.570 0.146 RESID 189 (D): -3.133 -0.264 1.382 0.943 -1.339 0.118 RESID 190 (N): -1.358 -0.241 1.223 -0.069 -0.654 -0.259 RESID 191 (I): -6.668 0.249 0.296 -0.165 -0.845 -0.225 RESID 192 (T): -8.773 0.256 0.194 -1.156 1.231 -0.141 RESID 193 (L): -2.257 0.342 -0.757 -0.508 2.523 0.263 RESID 194 (T): -2.436 0.412 0.227 -0.401 1.043 -1.128 RESID 195 (A): -0.870 0.246 -0.839 -0.460 -0.057 0.446 RESID 196 (H): -1.817 -0.447 -1.392 -0.087 -0.788 -0.416 RESID 197 (L): 0.486 0.370 1.236 -0.371 -0.829 -0.224 RESID 198 (L): 1.410 0.315 -0.053 0.358 1.461 -0.285 RESID 199 (M): -1.042 -0.446 -0.774 1.112 1.762 0.340 RESID 200 (V): 1.889 0.474 -0.596 -1.475 1.510 0.639 RESID 201 (G): -3.545 ----- 0.605 -0.566 ----- 0.327 RESID 202 (H): -5.293 0.194 1.151 -0.347 -1.722 0.186 RESID 203 (T): -9.384 0.102 ----- -1.667 ----- -0.419 RESID 204 (P): ----- -0.316 -0.733 -0.550 1.149 ----- RESID 205 (A): 1.370 -0.013 0.555 0.477 0.190 -0.436 RESID 206 (K): -2.669 -0.127 0.610 0.915 0.885 0.727 RESID 207 (L): -2.591 -0.104 -0.556 -1.258 -1.136 -0.383 RESID 208 (E): -0.637 0.018 0.770 -0.394 -0.436 -0.648 RESID 209 (R): -0.435 0.016 -0.934 -0.271 -0.441 0.066 RESID 210 (L): 3.037 -0.286 -0.238 0.618 -0.031 -0.419 RESID 211 (V): -3.676 -0.033 -0.277 -0.016 0.190 -0.077 RESID 212 (A): 0.183 -0.074 1.496 0.208 -0.570 -0.255 RESID 213 (E): -2.037 -0.125 1.859 0.145 -0.340 0.350 RESID 214 (L): -0.634 -0.238 -0.218 -0.055 0.872 0.044 RESID 215 (S): -1.663 -0.367 -1.603 0.575 -0.592 -0.251 RESID 216 (L): -3.295 0.052 1.162 -1.258 0.174 -0.468 RESID 217 (Q): 2.199 -0.067 ----- -0.566 ----- 0.035 RESID 218 (P): ----- 0.098 1.112 -0.501 0.324 ----- RESID 219 (G): 0.619 ----- -1.078 0.356 ----- 0.782 RESID 220 (V): -3.132 -0.095 0.178 -1.288 -0.214 -0.134 RESID 221 (Y): 1.025 0.285 -0.103 -2.003 0.433 -0.239 RESID 222 (A): 0.852 -0.043 0.581 0.278 0.282 -0.010 RESID 223 (V): -0.236 -0.029 -0.749 -0.322 -1.020 -0.053 RESID 224 (H): -4.899 0.073 -0.367 -1.044 0.371 -0.324 RESID 225 (W): -5.021 0.254 -0.178 -0.179 0.461 0.155 RESID 226 (Y): -2.040 0.039 -0.075 -0.334 -1.383 0.218 RESID 227 (A): 2.355 -0.989 0.974 1.287 -1.060 0.411 RESID 228 (G): -2.928 ----- -0.003 0.209 ----- -0.765 RESID 229 (E): -1.018 0.227 -0.431 -2.548 0.233 -0.027 RESID 230 (H): 1.680 -0.123 0.160 0.503 -0.907 0.455 RESID 231 (A): 4.110 -0.053 0.739 0.144 1.933 0.412 RESID 232 (Q): 0.273 -0.037 -0.055 -0.282 0.754 -0.177 RESID 233 (A): -2.543 -0.383 0.630 0.309 -1.761 -0.092 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 87 Average Difference: 1.233 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 99 Average Difference: -0.007 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 87 Average Difference: -0.071 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 92 Average Difference: 0.096 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 2.147 ppm Count: 81 Average Difference: -0.096 +/- 2.158 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 87 Average Difference: 0.012 +/- 0.382 ppm