REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fkc_11_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTKTDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQRGSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 125 L HA 0.000 4.131 4.340 -0.348 0.000 0.249 125 L C 0.000 176.801 176.870 -0.114 0.000 1.165 125 L CA 0.000 54.631 54.840 -0.348 0.000 0.813 125 L CB 0.000 41.842 42.059 -0.362 0.000 0.961 126 G N 3.114 111.916 108.800 0.003 0.000 2.981 126 G HA2 -0.256 3.715 3.960 0.017 0.000 0.199 126 G HA3 -0.256 3.717 3.960 0.021 0.000 0.199 126 G C -0.238 174.713 174.900 0.085 0.000 1.586 126 G CA -0.490 44.632 45.100 0.036 0.000 1.162 126 G HN 0.261 8.569 8.290 0.030 0.000 0.538 127 G N 0.812 109.716 108.800 0.174 0.000 3.502 127 G HA2 0.073 4.052 3.960 0.032 0.000 0.267 127 G HA3 0.073 4.068 3.960 0.058 0.000 0.267 127 G C -1.458 173.465 174.900 0.037 0.000 1.090 127 G CA -0.321 44.835 45.100 0.093 0.000 0.795 127 G HN -0.041 8.408 8.290 0.265 0.000 0.535 128 Y N -1.873 118.386 120.300 -0.068 0.000 2.631 128 Y HA 0.065 4.542 4.550 -0.120 0.000 0.328 128 Y C -1.221 174.610 175.900 -0.116 0.000 1.118 128 Y CA -1.563 56.483 58.100 -0.090 0.000 1.206 128 Y CB 2.433 40.864 38.460 -0.048 0.000 1.337 128 Y HN -0.706 7.694 8.280 0.337 0.082 0.515 129 M N -0.532 119.001 119.600 -0.112 0.000 2.664 129 M HA 0.290 4.685 4.480 -0.142 0.000 0.314 129 M C -1.829 174.302 176.300 -0.280 0.000 1.200 129 M CA -1.400 53.706 55.300 -0.323 0.000 0.916 129 M CB 4.069 36.225 32.600 -0.741 0.000 1.717 129 M HN 0.374 8.467 8.290 -0.154 0.105 0.470 130 L N 0.709 121.831 121.223 -0.170 0.000 2.322 130 L HA 0.575 4.902 4.340 -0.298 -0.166 0.281 130 L C -0.294 176.619 176.870 0.072 0.000 1.014 130 L CA -1.728 53.012 54.840 -0.167 0.000 0.815 130 L CB 3.656 45.577 42.059 -0.230 0.000 1.247 130 L HN 0.284 8.439 8.230 -0.126 0.000 0.421 131 G N 3.711 112.608 108.800 0.161 0.000 2.384 131 G HA2 0.446 4.548 3.960 0.237 0.000 0.316 131 G HA3 0.446 4.538 3.960 0.221 0.000 0.316 131 G C -1.541 173.389 174.900 0.050 0.000 1.160 131 G CA -1.269 43.949 45.100 0.197 0.000 0.936 131 G HN 0.800 9.115 8.290 0.041 0.000 0.455 132 S N 5.022 120.747 115.700 0.042 0.000 2.589 132 S HA -0.232 4.247 4.470 0.014 0.000 0.256 132 S C 0.815 175.427 174.600 0.020 0.000 1.383 132 S CA 0.419 58.633 58.200 0.023 0.000 0.983 132 S CB 0.635 63.850 63.200 0.025 0.000 0.908 132 S HN 0.053 8.400 8.310 0.062 0.000 0.572 133 A N 0.976 123.807 122.820 0.019 0.000 2.531 133 A HA -0.113 4.470 4.320 0.017 -0.253 0.236 133 A C -0.121 177.466 177.584 0.005 0.000 1.062 133 A CA 0.875 52.920 52.037 0.013 0.000 0.760 133 A CB 0.304 19.310 19.000 0.010 0.000 0.995 133 A HN 0.314 8.477 8.150 0.022 0.000 0.501 134 M N 1.615 121.215 119.600 0.001 0.000 2.616 134 M HA 0.191 4.667 4.480 -0.006 0.000 0.194 134 M C -0.354 175.939 176.300 -0.011 0.000 1.946 134 M CA 0.520 55.816 55.300 -0.006 0.000 1.196 134 M CB 0.852 33.448 32.600 -0.007 0.000 1.356 134 M HN 0.542 8.834 8.290 0.003 0.000 0.599 135 S N -0.234 115.460 115.700 -0.009 0.000 2.590 135 S HA 0.081 4.536 4.470 -0.025 0.000 0.286 135 S C -1.416 173.182 174.600 -0.004 0.000 1.147 135 S CA -0.292 57.899 58.200 -0.015 0.000 0.963 135 S CB 1.998 65.189 63.200 -0.016 0.000 1.124 135 S HN -0.349 7.959 8.310 -0.003 0.000 0.458 136 R N 3.035 123.531 120.500 -0.007 0.000 2.457 136 R HA -0.005 4.364 4.340 0.048 0.000 0.335 136 R C -1.875 174.456 176.300 0.051 0.000 1.003 136 R CA -1.306 54.813 56.100 0.031 0.000 1.003 136 R CB -1.185 29.120 30.300 0.007 0.000 0.950 136 R HN 0.172 8.423 8.270 -0.030 0.000 0.428 137 P HA -0.092 4.324 4.420 -0.006 0.000 0.267 137 P C -1.258 176.065 177.300 0.039 0.000 1.200 137 P CA -0.650 62.458 63.100 0.013 0.000 0.772 137 P CB 0.615 32.303 31.700 -0.020 0.000 0.855 138 I N 1.742 122.292 120.570 -0.034 0.000 2.325 138 I HA 0.007 4.224 4.170 0.078 0.000 0.291 138 I C -0.804 175.140 176.117 -0.287 0.000 1.019 138 I CA -1.035 60.215 61.300 -0.083 0.000 1.302 138 I CB -0.643 37.280 38.000 -0.128 0.000 1.401 138 I HN -0.090 8.088 8.210 -0.054 0.000 0.485 139 I N 5.122 125.442 120.570 -0.416 0.000 2.740 139 I HA 0.200 4.025 4.170 -0.575 0.000 0.303 139 I C -1.514 174.027 176.117 -0.960 0.000 1.044 139 I CA -1.944 58.925 61.300 -0.719 0.000 1.064 139 I CB 2.655 40.130 38.000 -0.876 0.000 1.249 139 I HN 0.182 8.260 8.210 -0.221 0.000 0.433 140 H N 2.704 121.364 119.070 -0.683 0.000 2.708 140 H HA 0.318 4.824 4.556 -0.431 -0.208 0.320 140 H C -0.614 174.388 175.328 -0.543 0.000 0.991 140 H CA -0.905 54.842 56.048 -0.502 0.000 1.243 140 H CB 1.439 31.075 29.762 -0.210 0.000 1.446 140 H HN 0.029 7.956 8.280 -0.588 0.000 0.502 141 F N 3.483 123.508 119.950 0.126 0.000 2.384 141 F HA 0.232 4.790 4.527 0.051 0.000 0.244 141 F C 1.277 177.129 175.800 0.086 0.000 1.105 141 F CA 0.679 58.724 58.000 0.076 0.000 1.005 141 F CB 0.033 39.066 39.000 0.057 0.000 1.097 141 F HN -0.358 8.028 8.300 -0.091 -0.140 0.619 142 G N -1.026 107.986 108.800 0.354 0.000 2.695 142 G HA2 0.064 4.124 3.960 0.166 0.000 0.219 142 G HA3 0.064 4.335 3.960 0.223 -0.177 0.219 142 G C -1.413 173.591 174.900 0.174 0.000 1.295 142 G CA 0.262 45.494 45.100 0.219 0.000 0.882 142 G HN 0.137 8.776 8.290 0.479 -0.061 0.570 143 S N -1.082 114.746 115.700 0.213 0.000 3.341 143 S HA 0.286 4.822 4.470 0.110 0.000 0.326 143 S C -1.085 173.637 174.600 0.203 0.000 1.178 143 S CA -1.264 57.034 58.200 0.163 0.000 1.002 143 S CB 1.107 64.385 63.200 0.130 0.000 1.385 143 S HN -0.755 7.722 8.310 0.280 0.000 0.710 144 D N 0.478 120.979 120.400 0.169 0.000 2.218 144 D HA -0.133 4.605 4.640 0.163 0.000 0.204 144 D C 1.438 177.866 176.300 0.213 0.000 0.976 144 D CA 3.181 57.283 54.000 0.170 0.000 0.853 144 D CB -0.439 40.439 40.800 0.129 0.000 0.939 144 D HN 0.459 8.910 8.370 0.135 0.000 0.481 145 Y N -0.174 120.197 120.300 0.118 0.000 2.070 145 Y HA -0.481 4.135 4.550 0.110 0.000 0.280 145 Y C 1.364 177.369 175.900 0.175 0.000 1.148 145 Y CA 3.832 62.001 58.100 0.115 0.000 1.125 145 Y CB 0.148 38.646 38.460 0.063 0.000 0.975 145 Y HN -0.705 7.744 8.280 0.327 0.027 0.492 146 E N -1.750 118.491 120.200 0.069 0.000 2.107 146 E HA -0.406 3.788 4.350 -0.259 0.000 0.191 146 E C 2.015 178.809 176.600 0.325 0.000 0.982 146 E CA 3.085 59.523 56.400 0.064 0.000 0.809 146 E CB -0.338 29.516 29.700 0.257 0.000 0.756 146 E HN -0.003 8.557 8.360 0.334 0.000 0.459 147 D N 0.009 120.621 120.400 0.353 0.000 2.092 147 D HA -0.261 4.659 4.640 0.466 0.000 0.193 147 D C 2.491 178.954 176.300 0.273 0.000 0.994 147 D CA 3.425 57.640 54.000 0.358 0.000 0.828 147 D CB -0.336 40.634 40.800 0.283 0.000 0.963 147 D HN 0.034 8.590 8.370 0.310 0.000 0.450 148 R N -1.537 119.073 120.500 0.183 0.000 2.148 148 R HA -0.176 4.223 4.340 0.099 0.000 0.223 148 R C 2.265 178.628 176.300 0.105 0.000 1.088 148 R CA 2.472 58.643 56.100 0.119 0.000 0.985 148 R CB -0.011 30.347 30.300 0.097 0.000 0.880 148 R HN -0.072 8.302 8.270 0.173 0.000 0.451 149 Y N 2.232 122.515 120.300 -0.028 0.000 2.089 149 Y HA -0.433 4.072 4.550 -0.075 0.000 0.282 149 Y C 1.762 177.717 175.900 0.091 0.000 1.139 149 Y CA 3.783 61.847 58.100 -0.060 0.000 1.123 149 Y CB -0.226 38.087 38.460 -0.245 0.000 0.980 149 Y HN -0.578 7.686 8.280 0.167 0.116 0.493 150 Y N -0.572 119.776 120.300 0.079 0.000 2.145 150 Y HA -0.390 4.201 4.550 0.068 0.000 0.286 150 Y C 2.439 178.374 175.900 0.058 0.000 1.145 150 Y CA 3.143 61.289 58.100 0.077 0.000 1.148 150 Y CB 0.015 38.603 38.460 0.213 0.000 0.981 150 Y HN 0.149 8.705 8.280 0.460 0.000 0.507 151 R N -1.826 118.562 120.500 -0.186 0.000 2.117 151 R HA -0.323 3.704 4.340 -0.523 0.000 0.243 151 R C 2.489 178.674 176.300 -0.191 0.000 1.143 151 R CA 2.660 58.596 56.100 -0.274 0.000 0.968 151 R CB -0.522 29.744 30.300 -0.056 0.000 0.863 151 R HN -0.364 7.976 8.270 0.116 0.000 0.444 152 E N -4.354 115.770 120.200 -0.126 0.000 2.442 152 E HA -0.038 4.282 4.350 -0.049 0.000 0.195 152 E C -0.372 176.160 176.600 -0.114 0.000 1.030 152 E CA 1.540 57.884 56.400 -0.094 0.000 0.869 152 E CB 0.301 29.952 29.700 -0.082 0.000 0.857 152 E HN -0.384 7.802 8.360 -0.105 0.111 0.505 153 N N -1.561 117.043 118.700 -0.161 0.000 2.203 153 N HA 0.083 4.735 4.740 -0.146 0.000 0.207 153 N C 1.920 177.474 175.510 0.074 0.000 1.130 153 N CA 0.109 53.087 53.050 -0.121 0.000 0.861 153 N CB 0.816 39.147 38.487 -0.260 0.000 1.005 153 N HN -0.271 7.803 8.380 -0.195 0.188 0.507 154 M N 0.093 119.670 119.600 -0.039 0.000 2.149 154 M HA -0.515 4.000 4.480 0.057 0.000 0.261 154 M C 1.510 177.816 176.300 0.011 0.000 1.064 154 M CA 4.539 59.798 55.300 -0.069 0.000 1.102 154 M CB -0.351 32.065 32.600 -0.306 0.000 1.369 154 M HN -0.462 7.670 8.290 -0.155 0.065 0.408 155 H N -3.648 115.396 119.070 -0.044 0.000 2.421 155 H HA -0.198 4.346 4.556 -0.020 0.000 0.298 155 H C 1.090 176.395 175.328 -0.040 0.000 1.087 155 H CA 2.848 58.873 56.048 -0.038 0.000 1.330 155 H CB -0.157 29.569 29.762 -0.061 0.000 1.388 155 H HN 0.117 8.494 8.280 0.184 0.014 0.526 156 R N -4.867 115.646 120.500 0.022 0.000 2.300 156 R HA 0.040 4.500 4.340 -0.082 -0.169 0.199 156 R C -0.508 175.730 176.300 -0.103 0.000 0.920 156 R CA -0.184 55.841 56.100 -0.125 0.000 1.046 156 R CB 0.505 30.625 30.300 -0.299 0.000 0.984 156 R HN -0.604 7.537 8.270 0.020 0.141 0.493 157 Y N -0.489 119.866 120.300 0.090 0.000 2.310 157 Y HA -0.010 4.787 4.550 0.412 0.000 0.326 157 Y C -1.969 173.985 175.900 0.090 0.000 1.151 157 Y CA -1.717 56.505 58.100 0.203 0.000 1.195 157 Y CB 0.294 38.889 38.460 0.224 0.000 1.210 157 Y HN -0.720 7.462 8.280 0.175 0.202 0.483 158 P HA 0.090 4.451 4.420 -0.098 0.000 0.271 158 P C -1.670 175.610 177.300 -0.034 0.000 1.216 158 P CA -0.359 62.657 63.100 -0.140 0.000 0.776 158 P CB 0.952 32.150 31.700 -0.837 0.000 0.881 159 N N -1.933 116.758 118.700 -0.015 0.000 2.177 159 N HA 0.034 4.791 4.740 0.027 0.000 0.218 159 N C -0.728 174.799 175.510 0.029 0.000 1.182 159 N CA -0.528 52.532 53.050 0.017 0.000 0.882 159 N CB 0.855 39.349 38.487 0.011 0.000 1.052 159 N HN 0.199 8.570 8.380 -0.015 0.000 0.519 160 Q N -1.887 117.943 119.800 0.050 0.000 2.306 160 Q HA 0.554 5.020 4.340 0.034 -0.104 0.265 160 Q C -0.977 175.081 176.000 0.096 0.000 1.022 160 Q CA -1.246 54.594 55.803 0.062 0.000 0.853 160 Q CB 3.379 32.149 28.738 0.054 0.000 1.327 160 Q HN -0.562 7.662 8.270 0.026 0.061 0.449 161 V N -4.117 115.806 119.914 0.015 0.000 3.141 161 V HA 0.368 4.597 4.120 0.183 0.000 0.312 161 V C -2.142 173.921 176.094 -0.052 0.000 1.157 161 V CA -2.030 60.315 62.300 0.076 0.000 1.041 161 V CB 3.672 35.595 31.823 0.167 0.000 1.071 161 V HN -0.148 8.047 8.190 0.008 0.000 0.441 162 Y N -0.300 120.104 120.300 0.174 0.000 2.334 162 Y HA 0.967 5.840 4.550 0.148 -0.234 0.336 162 Y C -0.678 175.357 175.900 0.224 0.000 0.960 162 Y CA -2.113 56.075 58.100 0.146 0.000 1.164 162 Y CB 1.159 39.620 38.460 0.002 0.000 1.155 162 Y HN -0.118 8.438 8.280 0.459 0.000 0.478 163 Y N -2.806 117.603 120.300 0.182 0.000 2.485 163 Y HA 0.531 4.994 4.550 -0.145 0.000 0.345 163 Y C -1.582 174.281 175.900 -0.061 0.000 0.998 163 Y CA -3.069 55.019 58.100 -0.021 0.000 1.059 163 Y CB 2.871 41.366 38.460 0.059 0.000 1.234 163 Y HN 0.456 8.755 8.280 0.031 0.000 0.461 164 R N 1.432 121.758 120.500 -0.290 0.000 2.787 164 R HA 0.376 4.499 4.340 -0.362 0.000 0.271 164 R C -1.920 174.319 176.300 -0.102 0.000 0.993 164 R CA -3.432 52.452 56.100 -0.361 0.000 0.993 164 R CB 2.450 32.335 30.300 -0.690 0.000 1.155 164 R HN 0.203 8.173 8.270 -0.499 0.000 0.486 165 P HA -0.089 4.648 4.420 0.155 -0.224 0.267 165 P C -0.528 176.810 177.300 0.063 0.000 1.201 165 P CA -0.228 62.904 63.100 0.053 0.000 0.775 165 P CB 0.695 32.384 31.700 -0.019 0.000 0.854 166 M N 1.772 121.392 119.600 0.033 0.000 2.200 166 M HA -0.049 4.521 4.480 0.151 0.000 0.355 166 M C -0.054 176.181 176.300 -0.110 0.000 1.283 166 M CA 0.756 56.035 55.300 -0.036 0.000 1.124 166 M CB 0.466 32.881 32.600 -0.308 0.000 1.625 166 M HN 0.222 8.505 8.290 -0.012 0.000 0.463 167 D N 3.691 124.080 120.400 -0.019 0.000 2.570 167 D HA 0.152 4.778 4.640 -0.024 0.000 0.266 167 D C -1.193 175.127 176.300 0.033 0.000 1.182 167 D CA -1.137 52.862 54.000 -0.002 0.000 1.088 167 D CB 0.688 41.499 40.800 0.019 0.000 1.186 167 D HN -0.011 8.386 8.370 0.045 0.000 0.618 168 E N -1.145 119.100 120.200 0.074 0.000 2.442 168 E HA -0.233 4.176 4.350 0.100 0.000 0.262 168 E C -0.136 176.601 176.600 0.229 0.000 1.004 168 E CA 0.976 57.456 56.400 0.132 0.000 0.928 168 E CB -0.265 29.526 29.700 0.152 0.000 0.937 168 E HN -0.150 8.247 8.360 0.062 0.000 0.446 169 Y N -0.487 119.845 120.300 0.053 0.000 2.973 169 Y HA -0.259 4.332 4.550 0.070 0.000 0.153 169 Y C -0.645 175.304 175.900 0.082 0.000 1.748 169 Y CA 0.014 58.152 58.100 0.063 0.000 0.920 169 Y CB -1.163 37.326 38.460 0.048 0.000 1.478 169 Y HN 0.281 8.611 8.280 0.083 0.000 0.366 170 S N 1.196 116.990 115.700 0.157 0.000 2.571 170 S HA -0.199 4.367 4.470 0.160 0.000 0.297 170 S C -0.182 174.564 174.600 0.244 0.000 1.234 170 S CA 0.760 59.069 58.200 0.181 0.000 1.120 170 S CB 0.280 63.590 63.200 0.183 0.000 0.923 170 S HN -0.034 8.330 8.310 0.091 0.000 0.504 171 N N 4.466 123.314 118.700 0.246 0.000 2.242 171 N HA 0.163 5.003 4.740 0.168 0.000 0.292 171 N C 0.503 176.051 175.510 0.063 0.000 1.125 171 N CA -0.831 52.318 53.050 0.166 0.000 0.783 171 N CB 3.212 41.772 38.487 0.122 0.000 1.558 171 N HN -0.259 8.273 8.380 0.253 0.000 0.472 172 Q N 3.069 122.706 119.800 -0.273 0.000 2.331 172 Q HA -0.154 3.513 4.340 -1.121 0.000 0.203 172 Q C 0.381 176.225 176.000 -0.261 0.000 0.944 172 Q CA 2.545 57.882 55.803 -0.777 0.000 0.892 172 Q CB 0.010 28.039 28.738 -1.181 0.000 0.983 172 Q HN 0.605 8.762 8.270 -0.188 0.000 0.482 173 N N 1.295 119.912 118.700 -0.138 0.000 2.106 173 N HA -0.395 4.269 4.740 -0.127 0.000 0.188 173 N C 1.141 176.627 175.510 -0.041 0.000 1.029 173 N CA 3.560 56.541 53.050 -0.114 0.000 0.848 173 N CB -0.310 38.091 38.487 -0.142 0.000 1.007 173 N HN -0.542 7.975 8.380 -0.122 -0.210 0.423 174 N N 0.598 119.319 118.700 0.034 0.000 2.216 174 N HA -0.273 4.525 4.740 0.097 0.000 0.183 174 N C 1.595 177.215 175.510 0.184 0.000 1.017 174 N CA 2.928 56.042 53.050 0.107 0.000 0.861 174 N CB -0.820 37.729 38.487 0.103 0.000 0.986 174 N HN -0.328 8.071 8.380 0.032 0.000 0.428 175 F N 1.872 121.865 119.950 0.071 0.000 2.075 175 F HA -0.338 4.281 4.527 0.154 0.000 0.297 175 F C 1.514 177.403 175.800 0.148 0.000 1.113 175 F CA 3.581 61.662 58.000 0.136 0.000 1.218 175 F CB 0.360 39.488 39.000 0.214 0.000 0.984 175 F HN -0.805 7.672 8.300 0.296 0.000 0.472 176 V N -3.123 117.000 119.914 0.348 0.000 2.453 176 V HA -0.479 3.815 4.120 0.290 0.000 0.247 176 V C 1.414 177.634 176.094 0.209 0.000 1.048 176 V CA 3.037 65.492 62.300 0.258 0.000 1.049 176 V CB -1.196 30.738 31.823 0.184 0.000 0.672 176 V HN -0.375 7.994 8.190 0.299 0.000 0.457 177 H N 1.773 120.881 119.070 0.064 0.000 2.267 177 H HA -0.446 4.130 4.556 0.034 0.000 0.297 177 H C 1.818 177.168 175.328 0.037 0.000 1.080 177 H CA 3.946 60.018 56.048 0.040 0.000 1.278 177 H CB 0.114 29.895 29.762 0.033 0.000 1.365 177 H HN -0.368 8.075 8.280 0.272 0.000 0.489 178 D N -1.423 119.066 120.400 0.147 0.000 2.218 178 D HA -0.128 4.774 4.640 0.055 -0.228 0.204 178 D C 1.883 178.233 176.300 0.084 0.000 0.976 178 D CA 3.020 57.078 54.000 0.097 0.000 0.853 178 D CB -0.022 40.859 40.800 0.135 0.000 0.939 178 D HN -0.410 8.072 8.370 0.187 0.000 0.481 179 c N -0.100 118.547 118.600 0.078 0.000 2.457 179 c HA -0.016 4.751 4.570 0.135 -0.116 0.278 179 c C 2.060 176.199 174.090 0.082 0.000 1.309 179 c CA 1.668 58.056 56.329 0.098 0.000 1.735 179 c CB -1.343 41.227 42.510 0.101 0.000 1.992 179 c HN -0.733 7.407 8.230 0.077 0.136 0.493 180 V N 1.947 121.892 119.914 0.053 0.000 2.261 180 V HA -0.592 3.562 4.120 0.056 0.000 0.246 180 V C 1.824 177.903 176.094 -0.025 0.000 1.047 180 V CA 4.775 67.089 62.300 0.023 0.000 1.015 180 V CB 0.007 31.829 31.823 -0.002 0.000 0.642 180 V HN 0.128 8.263 8.190 0.062 0.092 0.446 181 N N -0.592 118.064 118.700 -0.073 0.000 2.104 181 N HA -0.378 4.304 4.740 -0.097 0.000 0.190 181 N C 2.328 177.754 175.510 -0.139 0.000 1.024 181 N CA 3.318 56.304 53.050 -0.106 0.000 0.853 181 N CB -0.521 37.894 38.487 -0.121 0.000 1.008 181 N HN -0.746 7.586 8.380 -0.080 0.000 0.424 182 I N 1.151 121.609 120.570 -0.186 0.000 2.252 182 I HA -0.254 3.693 4.170 -0.372 0.000 0.245 182 I C 2.144 178.084 176.117 -0.294 0.000 1.102 182 I CA 2.230 63.323 61.300 -0.344 0.000 1.385 182 I CB -1.212 36.437 38.000 -0.586 0.000 1.064 182 I HN -0.595 7.528 8.210 -0.146 0.000 0.414 183 T N 2.757 117.290 114.554 -0.035 0.000 2.684 183 T HA -0.329 4.284 4.350 0.438 0.000 0.267 183 T C 2.189 176.978 174.700 0.147 0.000 1.036 183 T CA 5.116 67.351 62.100 0.225 0.000 1.148 183 T CB -0.248 68.805 68.868 0.309 0.000 0.863 183 T HN -0.281 7.962 8.240 0.006 0.000 0.436 184 I N 1.297 121.884 120.570 0.028 0.000 2.286 184 I HA -0.377 3.774 4.170 -0.032 0.000 0.245 184 I C 1.657 177.724 176.117 -0.083 0.000 1.104 184 I CA 4.295 65.574 61.300 -0.035 0.000 1.397 184 I CB -0.068 37.897 38.000 -0.059 0.000 1.072 184 I HN -0.140 8.073 8.210 0.006 0.000 0.417 185 K N -0.387 119.942 120.400 -0.119 0.000 2.280 185 K HA -0.251 4.007 4.320 -0.104 0.000 0.202 185 K C 1.807 178.301 176.600 -0.178 0.000 1.047 185 K CA 2.658 58.861 56.287 -0.141 0.000 0.942 185 K CB -0.429 31.971 32.500 -0.167 0.000 0.739 185 K HN -0.355 7.821 8.250 -0.123 0.000 0.457 186 Q N -2.468 117.183 119.800 -0.248 0.000 2.134 186 Q HA -0.062 4.095 4.340 -0.305 0.000 0.195 186 Q C 2.404 178.282 176.000 -0.204 0.000 0.958 186 Q CA 1.862 57.465 55.803 -0.334 0.000 0.840 186 Q CB 0.106 28.419 28.738 -0.708 0.000 0.918 186 Q HN -0.476 7.500 8.270 -0.234 0.154 0.467 187 H N 0.150 119.183 119.070 -0.062 0.000 2.389 187 H HA -0.007 4.583 4.556 0.057 0.000 0.299 187 H C 2.362 177.667 175.328 -0.038 0.000 1.081 187 H CA 3.593 59.620 56.048 -0.036 0.000 1.345 187 H CB 0.495 30.175 29.762 -0.138 0.000 1.393 187 H HN -0.288 7.971 8.280 -0.035 0.000 0.520 188 T N -3.033 111.519 114.554 -0.003 0.000 2.849 188 T HA -0.247 4.207 4.350 0.173 0.000 0.270 188 T C 0.922 175.676 174.700 0.090 0.000 1.066 188 T CA 3.160 65.293 62.100 0.056 0.000 1.130 188 T CB -0.008 68.858 68.868 -0.003 0.000 0.864 188 T HN -0.200 8.008 8.240 -0.054 0.000 0.481 189 V N -0.997 118.936 119.914 0.031 0.000 2.341 189 V HA -0.163 3.972 4.120 0.025 0.000 0.240 189 V C 0.877 176.996 176.094 0.041 0.000 1.035 189 V CA 2.840 65.150 62.300 0.017 0.000 1.033 189 V CB 0.541 32.343 31.823 -0.034 0.000 0.678 189 V HN -0.902 7.139 8.190 -0.006 0.145 0.464 190 T N -2.108 112.470 114.554 0.040 0.000 2.866 190 T HA -0.046 4.330 4.350 0.042 0.000 0.250 190 T C 2.458 177.229 174.700 0.118 0.000 1.033 190 T CA 3.553 65.688 62.100 0.057 0.000 1.145 190 T CB 0.628 69.515 68.868 0.031 0.000 0.866 190 T HN -0.454 7.793 8.240 0.012 0.000 0.434 191 T N 4.426 119.101 114.554 0.203 0.000 2.759 191 T HA -0.362 4.125 4.350 0.228 0.000 0.269 191 T C 1.403 176.243 174.700 0.234 0.000 1.042 191 T CA 4.265 66.541 62.100 0.293 0.000 1.140 191 T CB -0.298 68.896 68.868 0.544 0.000 0.864 191 T HN -0.219 8.140 8.240 0.198 0.000 0.455 192 T N 0.490 115.196 114.554 0.253 0.000 3.035 192 T HA -0.143 4.282 4.350 0.088 -0.023 0.268 192 T C 1.031 175.774 174.700 0.071 0.000 1.109 192 T CA 3.373 65.566 62.100 0.155 0.000 1.119 192 T CB -0.545 68.439 68.868 0.193 0.000 0.900 192 T HN -0.447 7.949 8.240 0.280 0.012 0.503 193 T N -0.388 114.210 114.554 0.073 0.000 3.023 193 T HA 0.136 4.504 4.350 0.029 0.000 0.253 193 T C 0.490 175.212 174.700 0.037 0.000 1.038 193 T CA 1.659 63.784 62.100 0.042 0.000 0.962 193 T CB 0.628 69.518 68.868 0.036 0.000 1.018 193 T HN -0.193 7.917 8.240 0.098 0.188 0.521 194 K N 0.051 120.482 120.400 0.052 0.000 2.356 194 K HA 0.045 4.386 4.320 0.036 0.000 0.195 194 K C 0.278 176.893 176.600 0.026 0.000 1.037 194 K CA 0.541 56.855 56.287 0.045 0.000 1.014 194 K CB 1.175 33.717 32.500 0.070 0.000 0.815 194 K HN -0.243 7.869 8.250 0.075 0.183 0.507 195 G N -1.093 107.714 108.800 0.012 0.000 2.419 195 G HA2 -0.130 3.816 3.960 -0.022 0.000 0.228 195 G HA3 -0.130 3.823 3.960 -0.012 0.000 0.228 195 G C -1.737 173.128 174.900 -0.058 0.000 1.177 195 G CA -0.047 45.042 45.100 -0.018 0.000 0.876 195 G HN -0.501 7.761 8.290 0.019 0.039 0.493 196 E N -1.401 118.749 120.200 -0.084 0.000 2.435 196 E HA 0.287 4.499 4.350 -0.230 0.000 0.272 196 E C -3.046 173.411 176.600 -0.237 0.000 1.031 196 E CA -1.277 54.993 56.400 -0.217 0.000 0.872 196 E CB 3.808 33.323 29.700 -0.308 0.000 1.588 196 E HN -0.596 7.737 8.360 -0.045 0.000 0.460 197 N N -0.422 118.020 118.700 -0.431 0.000 2.699 197 N HA 0.131 4.787 4.740 -0.141 0.000 0.271 197 N C -1.734 173.540 175.510 -0.393 0.000 1.216 197 N CA 0.316 53.197 53.050 -0.282 0.000 0.844 197 N CB 1.248 39.635 38.487 -0.166 0.000 1.462 197 N HN 0.223 8.199 8.380 -0.673 0.000 0.555 198 F N 5.293 125.226 119.950 -0.028 0.000 2.350 198 F HA 0.229 4.927 4.527 -0.055 -0.204 0.365 198 F C 0.178 175.982 175.800 0.007 0.000 1.122 198 F CA -0.573 57.414 58.000 -0.021 0.000 1.139 198 F CB 0.581 39.584 39.000 0.005 0.000 1.220 198 F HN 0.021 8.375 8.300 0.091 0.000 0.499 199 T N 3.461 118.110 114.554 0.158 0.000 2.902 199 T HA 0.337 4.745 4.350 0.097 0.000 0.287 199 T C 0.355 175.127 174.700 0.121 0.000 1.048 199 T CA -1.695 60.472 62.100 0.111 0.000 0.941 199 T CB 1.616 70.527 68.868 0.071 0.000 1.432 199 T HN -0.208 8.279 8.240 0.128 -0.171 0.586 200 K N -0.240 120.207 120.400 0.079 0.000 2.032 200 K HA -0.338 4.019 4.320 0.061 0.000 0.209 200 K C 2.136 178.778 176.600 0.070 0.000 1.048 200 K CA 3.615 59.940 56.287 0.062 0.000 0.927 200 K CB -0.673 31.849 32.500 0.036 0.000 0.712 200 K HN 0.332 8.620 8.250 0.062 0.000 0.441 201 T N -0.046 114.552 114.554 0.074 0.000 2.867 201 T HA -0.325 4.034 4.350 0.016 0.000 0.268 201 T C 1.404 176.209 174.700 0.175 0.000 1.057 201 T CA 4.147 66.290 62.100 0.071 0.000 1.136 201 T CB -0.628 68.262 68.868 0.036 0.000 0.874 201 T HN 0.159 8.441 8.240 0.070 0.000 0.466 202 D N 1.543 122.095 120.400 0.252 0.000 2.097 202 D HA -0.081 4.908 4.640 0.581 0.000 0.197 202 D C 2.592 179.128 176.300 0.394 0.000 0.984 202 D CA 3.839 58.090 54.000 0.417 0.000 0.826 202 D CB -0.341 40.702 40.800 0.405 0.000 0.973 202 D HN -0.156 8.216 8.370 0.200 0.118 0.460 203 V N -2.523 117.524 119.914 0.222 0.000 2.626 203 V HA -0.378 3.794 4.120 0.086 0.000 0.252 203 V C 1.396 177.533 176.094 0.072 0.000 1.067 203 V CA 3.817 66.184 62.300 0.111 0.000 1.081 203 V CB -0.426 31.433 31.823 0.060 0.000 0.686 203 V HN -0.080 8.230 8.190 0.200 0.000 0.468 204 K N 1.239 121.676 120.400 0.061 0.000 1.985 204 K HA -0.229 4.103 4.320 0.020 0.000 0.210 204 K C 2.319 178.911 176.600 -0.013 0.000 1.047 204 K CA 2.962 59.255 56.287 0.010 0.000 0.932 204 K CB -0.122 32.358 32.500 -0.033 0.000 0.716 204 K HN -0.682 7.500 8.250 0.084 0.119 0.439 205 M N -1.899 117.645 119.600 -0.094 0.000 2.175 205 M HA -0.325 4.162 4.480 0.012 0.000 0.264 205 M C 2.441 178.646 176.300 -0.158 0.000 1.063 205 M CA 3.481 58.663 55.300 -0.196 0.000 1.119 205 M CB -0.034 32.278 32.600 -0.480 0.000 1.377 205 M HN -0.687 7.573 8.290 -0.049 0.000 0.415 206 M N -0.335 119.248 119.600 -0.028 0.000 2.149 206 M HA -0.520 3.926 4.480 -0.056 0.000 0.261 206 M C 2.336 178.622 176.300 -0.023 0.000 1.064 206 M CA 4.762 60.061 55.300 -0.002 0.000 1.102 206 M CB -0.451 32.189 32.600 0.066 0.000 1.369 206 M HN 0.120 8.462 8.290 0.106 0.012 0.408 207 E N -1.725 118.472 120.200 -0.005 0.000 2.077 207 E HA -0.495 3.851 4.350 -0.007 0.000 0.193 207 E C 2.290 178.889 176.600 -0.002 0.000 0.989 207 E CA 3.955 60.354 56.400 -0.002 0.000 0.800 207 E CB -0.189 29.515 29.700 0.007 0.000 0.746 207 E HN -0.175 8.090 8.360 0.008 0.100 0.452 208 R N -2.379 118.120 120.500 -0.001 0.000 2.062 208 R HA -0.205 4.127 4.340 -0.013 0.000 0.229 208 R C 2.649 178.902 176.300 -0.079 0.000 1.128 208 R CA 2.432 58.516 56.100 -0.027 0.000 0.960 208 R CB -0.409 29.889 30.300 -0.003 0.000 0.855 208 R HN -0.715 7.484 8.270 0.017 0.082 0.432 209 V N 0.305 120.142 119.914 -0.127 0.000 2.427 209 V HA -0.406 3.633 4.120 -0.135 0.000 0.248 209 V C 1.834 177.906 176.094 -0.037 0.000 1.051 209 V CA 4.101 66.326 62.300 -0.124 0.000 1.048 209 V CB -0.245 31.470 31.823 -0.180 0.000 0.666 209 V HN 0.300 8.403 8.190 -0.144 0.000 0.456 210 V N -0.700 119.205 119.914 -0.014 0.000 2.453 210 V HA -0.476 3.670 4.120 0.044 0.000 0.247 210 V C 1.622 177.744 176.094 0.048 0.000 1.048 210 V CA 4.379 66.698 62.300 0.032 0.000 1.049 210 V CB -0.632 31.219 31.823 0.046 0.000 0.672 210 V HN 0.318 8.384 8.190 -0.029 0.107 0.457 211 E N 0.045 120.264 120.200 0.031 0.000 2.085 211 E HA -0.438 3.958 4.350 0.076 0.000 0.194 211 E C 2.146 178.774 176.600 0.045 0.000 0.994 211 E CA 3.259 59.688 56.400 0.049 0.000 0.801 211 E CB -0.557 29.165 29.700 0.037 0.000 0.743 211 E HN -0.615 7.752 8.360 0.011 0.000 0.453 212 Q N -1.781 118.028 119.800 0.014 0.000 2.079 212 Q HA -0.261 4.083 4.340 0.007 0.000 0.200 212 Q C 2.710 178.729 176.000 0.031 0.000 0.974 212 Q CA 2.636 58.443 55.803 0.008 0.000 0.840 212 Q CB -0.122 28.602 28.738 -0.024 0.000 0.898 212 Q HN -0.722 7.541 8.270 -0.005 0.004 0.430 213 M N -0.850 118.774 119.600 0.040 0.000 2.279 213 M HA -0.325 4.177 4.480 0.036 0.000 0.264 213 M C 2.395 178.751 176.300 0.093 0.000 1.062 213 M CA 4.007 59.339 55.300 0.054 0.000 1.099 213 M CB -0.117 32.516 32.600 0.056 0.000 1.394 213 M HN -0.461 7.772 8.290 0.031 0.075 0.426 214 c N -1.676 117.001 118.600 0.129 0.000 2.457 214 c HA -0.196 4.524 4.570 0.251 0.000 0.278 214 c C 2.322 176.573 174.090 0.268 0.000 1.309 214 c CA 3.638 60.101 56.329 0.224 0.000 1.735 214 c CB -2.047 40.596 42.510 0.221 0.000 1.992 214 c HN 0.063 8.225 8.230 0.106 0.130 0.493 215 I N 0.534 121.196 120.570 0.153 0.000 2.252 215 I HA -0.520 3.725 4.170 0.125 0.000 0.245 215 I C 1.824 178.005 176.117 0.107 0.000 1.102 215 I CA 4.515 65.882 61.300 0.113 0.000 1.385 215 I CB -0.092 37.930 38.000 0.036 0.000 1.064 215 I HN -0.754 7.424 8.210 0.110 0.098 0.414 216 T N 2.017 116.606 114.554 0.059 0.000 2.720 216 T HA -0.437 3.913 4.350 0.000 0.000 0.268 216 T C 2.037 176.718 174.700 -0.031 0.000 1.037 216 T CA 5.477 67.583 62.100 0.009 0.000 1.144 216 T CB -0.169 68.698 68.868 -0.002 0.000 0.864 216 T HN -0.498 7.778 8.240 0.060 0.000 0.444 217 Q N -0.413 119.377 119.800 -0.017 0.000 2.230 217 Q HA -0.258 3.931 4.340 -0.252 0.000 0.202 217 Q C 1.682 177.586 176.000 -0.160 0.000 0.963 217 Q CA 2.282 57.992 55.803 -0.155 0.000 0.866 217 Q CB -0.337 28.267 28.738 -0.224 0.000 0.931 217 Q HN -0.550 7.751 8.270 0.052 0.000 0.452 218 Y N 2.469 122.621 120.300 -0.247 0.000 2.165 218 Y HA -0.441 3.112 4.550 -1.662 0.000 0.286 218 Y C 1.838 177.448 175.900 -0.484 0.000 1.155 218 Y CA 3.662 61.313 58.100 -0.748 0.000 1.164 218 Y CB -0.203 37.929 38.460 -0.548 0.000 0.978 218 Y HN -0.218 8.001 8.280 0.145 0.147 0.513 219 E N -2.143 117.859 120.200 -0.329 0.000 2.208 219 E HA -0.288 3.748 4.350 -0.523 0.000 0.193 219 E C 2.532 178.950 176.600 -0.304 0.000 0.988 219 E CA 2.417 58.608 56.400 -0.347 0.000 0.828 219 E CB -0.353 29.252 29.700 -0.159 0.000 0.763 219 E HN -0.557 7.741 8.360 -0.103 0.000 0.478 220 R N -1.525 118.823 120.500 -0.253 0.000 2.075 220 R HA -0.294 3.957 4.340 -0.147 0.000 0.232 220 R C 2.688 178.890 176.300 -0.164 0.000 1.126 220 R CA 3.463 59.449 56.100 -0.190 0.000 0.963 220 R CB -0.053 30.124 30.300 -0.204 0.000 0.858 220 R HN -0.764 7.217 8.270 -0.246 0.142 0.435 221 E N -2.238 117.833 120.200 -0.215 0.000 2.230 221 E HA -0.100 4.259 4.350 0.016 0.000 0.192 221 E C 1.802 178.323 176.600 -0.132 0.000 0.987 221 E CA 1.978 58.322 56.400 -0.092 0.000 0.841 221 E CB 0.248 29.964 29.700 0.027 0.000 0.783 221 E HN -0.207 7.961 8.360 -0.320 0.000 0.481 222 S N 0.154 115.640 115.700 -0.356 0.000 2.428 222 S HA -0.246 4.178 4.470 -0.077 0.000 0.230 222 S C 2.258 176.766 174.600 -0.153 0.000 1.014 222 S CA 3.360 61.372 58.200 -0.314 0.000 0.957 222 S CB -0.341 62.415 63.200 -0.740 0.000 0.784 222 S HN -0.071 7.814 8.310 -0.511 0.118 0.499 223 Q N 1.176 120.875 119.800 -0.169 0.000 2.172 223 Q HA -0.178 4.080 4.340 -0.136 0.000 0.200 223 Q C 2.029 178.034 176.000 0.008 0.000 0.964 223 Q CA 2.484 58.227 55.803 -0.099 0.000 0.855 223 Q CB -0.316 28.359 28.738 -0.105 0.000 0.918 223 Q HN -0.318 7.802 8.270 -0.207 0.026 0.444 224 A N -1.004 121.839 122.820 0.038 0.000 2.021 224 A HA -0.087 4.264 4.320 0.052 0.000 0.216 224 A C 1.835 179.505 177.584 0.144 0.000 1.163 224 A CA 2.157 54.241 52.037 0.078 0.000 0.676 224 A CB -0.490 18.557 19.000 0.079 0.000 0.818 224 A HN -0.438 7.603 8.150 0.010 0.115 0.453 225 Y N -0.424 119.908 120.300 0.052 0.000 2.286 225 Y HA -0.327 4.248 4.550 0.042 0.000 0.293 225 Y C 1.513 177.473 175.900 0.100 0.000 1.124 225 Y CA 2.766 60.910 58.100 0.074 0.000 1.178 225 Y CB 0.446 38.955 38.460 0.081 0.000 1.010 225 Y HN -0.426 7.908 8.280 0.247 0.093 0.536 226 Y N -3.513 116.703 120.300 -0.140 0.000 2.314 226 Y HA -0.368 3.983 4.550 -0.331 0.000 0.293 226 Y C 1.687 177.488 175.900 -0.165 0.000 1.129 226 Y CA 3.192 61.169 58.100 -0.205 0.000 1.201 226 Y CB 0.062 38.453 38.460 -0.114 0.000 0.999 226 Y HN -0.306 8.203 8.280 0.382 0.000 0.541 227 Q N -3.097 116.732 119.800 0.047 0.000 2.389 227 Q HA -0.194 4.145 4.340 -0.003 0.000 0.204 227 Q C 1.973 177.952 176.000 -0.035 0.000 0.944 227 Q CA 1.458 57.262 55.803 0.002 0.000 0.908 227 Q CB -0.529 28.218 28.738 0.016 0.000 1.002 227 Q HN -0.666 7.657 8.270 0.089 0.000 0.493 228 R N -0.502 119.966 120.500 -0.054 0.000 2.120 228 R HA -0.231 4.097 4.340 -0.020 0.000 0.234 228 R C 0.587 176.829 176.300 -0.097 0.000 1.123 228 R CA 1.521 57.587 56.100 -0.057 0.000 0.975 228 R CB 0.281 30.560 30.300 -0.034 0.000 0.866 228 R HN -0.399 7.686 8.270 -0.048 0.156 0.446 229 G N -2.282 106.419 108.800 -0.165 0.000 2.568 229 G HA2 -0.234 3.622 3.960 -0.172 0.000 0.222 229 G HA3 -0.234 3.661 3.960 -0.107 0.000 0.222 229 G C -0.996 173.793 174.900 -0.185 0.000 1.321 229 G CA -0.562 44.443 45.100 -0.159 0.000 0.893 229 G HN -0.672 7.469 8.290 -0.211 0.022 0.569 230 S N 1.668 117.290 115.700 -0.131 0.000 2.464 230 S HA 0.252 4.637 4.470 -0.142 0.000 0.313 230 S C -0.537 174.022 174.600 -0.068 0.000 1.078 230 S CA -0.234 57.899 58.200 -0.112 0.000 1.096 230 S CB -1.363 61.780 63.200 -0.094 0.000 1.032 230 S HN 0.128 8.374 8.310 -0.107 0.000 0.498 231 S N 0.000 115.668 115.700 -0.054 0.000 2.498 231 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 231 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 231 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 231 S HN 0.000 8.269 8.310 -0.069 0.000 0.517