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 2krf_1_B DATA FIRST_RESID 146 DATA SEQUENCE SSQKEQDVLT PRECLILQEV EKGFTNQEIA DALHLSKRSI EYSLTSIFNK DATA SEQUENCE LNVGSRTEAV LIAKSDGVL 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 146 S HA 0.000 4.471 4.470 0.001 0.000 0.000 146 S C 0.000 174.599 174.600 -0.001 0.000 0.000 146 S CA 0.000 58.200 58.200 0.000 0.000 0.000 146 S CB 0.000 63.200 63.200 0.000 0.000 0.000 147 S N 2.133 117.832 115.700 -0.002 0.000 2.453 147 S HA -0.046 4.422 4.470 -0.004 0.000 0.231 147 S C 0.749 175.346 174.600 -0.005 0.000 1.005 147 S CA 2.086 60.284 58.200 -0.003 0.000 0.949 147 S CB 0.190 63.388 63.200 -0.003 0.000 0.774 147 S HN 0.032 8.341 8.310 -0.002 0.000 0.510 148 Q N 0.406 120.204 119.800 -0.004 0.000 2.050 148 Q HA -0.173 4.163 4.340 -0.005 0.000 0.202 148 Q C 0.126 176.123 176.000 -0.005 0.000 0.980 148 Q CA 1.456 57.256 55.803 -0.005 0.000 0.840 148 Q CB 0.168 28.904 28.738 -0.003 0.000 0.898 148 Q HN -0.172 8.063 8.270 -0.003 0.033 0.424 149 K N -1.743 118.655 120.400 -0.004 0.000 2.202 149 K HA -0.093 4.225 4.320 -0.004 0.000 0.264 149 K C -0.101 176.495 176.600 -0.005 0.000 1.010 149 K CA -0.055 56.230 56.287 -0.004 0.000 0.940 149 K CB 0.664 33.163 32.500 -0.001 0.000 0.983 149 K HN -0.319 7.930 8.250 -0.003 0.000 0.475 150 E N -0.313 119.883 120.200 -0.007 0.000 2.475 150 E HA -0.074 4.270 4.350 -0.009 0.000 0.205 150 E C 0.700 177.296 176.600 -0.007 0.000 0.822 150 E CA 1.249 57.643 56.400 -0.009 0.000 1.240 150 E CB 0.028 29.718 29.700 -0.016 0.000 1.222 150 E HN 0.332 8.689 8.360 -0.006 0.000 0.581 151 Q N -0.312 119.485 119.800 -0.005 0.000 2.331 151 Q HA -0.049 4.290 4.340 -0.001 0.000 0.203 151 Q C 0.551 176.554 176.000 0.005 0.000 0.944 151 Q CA 2.600 58.403 55.803 -0.000 0.000 0.892 151 Q CB 0.317 29.055 28.738 0.000 0.000 0.983 151 Q HN -0.030 8.237 8.270 -0.005 0.000 0.482 152 D N -3.431 116.971 120.400 0.004 0.000 2.449 152 D HA 0.023 4.669 4.640 0.009 0.000 0.210 152 D C 0.951 177.254 176.300 0.006 0.000 1.094 152 D CA 1.073 55.077 54.000 0.007 0.000 0.846 152 D CB 0.106 40.910 40.800 0.006 0.000 1.003 152 D HN -0.130 8.202 8.370 0.002 0.038 0.504 153 V N -0.479 119.437 119.914 0.004 0.000 3.141 153 V HA -0.208 3.915 4.120 0.004 0.000 0.265 153 V C 0.018 176.115 176.094 0.006 0.000 1.126 153 V CA 0.950 63.252 62.300 0.004 0.000 1.141 153 V CB 0.184 32.008 31.823 0.001 0.000 0.743 153 V HN -0.195 7.996 8.190 0.002 0.000 0.492 154 L N -2.724 118.503 121.223 0.007 0.000 2.456 154 L HA -0.194 4.151 4.340 0.009 0.000 0.266 154 L C 0.244 177.122 176.870 0.013 0.000 1.258 154 L CA 0.591 55.437 54.840 0.010 0.000 0.823 154 L CB 0.301 42.367 42.059 0.012 0.000 1.100 154 L HN -0.747 7.428 8.230 0.006 0.059 0.531 155 T N 1.352 115.916 114.554 0.017 0.000 2.932 155 T HA 0.034 4.395 4.350 0.017 0.000 0.312 155 T C -0.448 174.265 174.700 0.020 0.000 1.071 155 T CA 0.078 62.190 62.100 0.019 0.000 1.128 155 T CB -0.396 68.487 68.868 0.024 0.000 0.984 155 T HN 0.200 8.823 8.240 0.018 -0.372 0.549 156 P HA -0.365 4.065 4.420 0.017 0.000 0.217 156 P C 1.394 178.707 177.300 0.023 0.000 1.162 156 P CA 3.592 66.703 63.100 0.019 0.000 0.901 156 P CB 0.179 31.890 31.700 0.017 0.000 0.793 157 R N -1.933 118.584 120.500 0.027 0.000 2.073 157 R HA -0.256 4.103 4.340 0.031 0.000 0.234 157 R C 2.104 178.425 176.300 0.034 0.000 1.134 157 R CA 3.928 60.048 56.100 0.033 0.000 0.952 157 R CB -0.408 29.916 30.300 0.039 0.000 0.850 157 R HN 0.289 8.575 8.270 0.027 0.000 0.433 158 E N -0.359 119.861 120.200 0.033 0.000 2.130 158 E HA -0.406 3.965 4.350 0.036 0.000 0.196 158 E C 2.113 178.730 176.600 0.028 0.000 0.998 158 E CA 3.669 60.088 56.400 0.031 0.000 0.806 158 E CB -0.541 29.176 29.700 0.027 0.000 0.738 158 E HN 0.330 8.710 8.360 0.032 0.000 0.459 159 C N 0.133 119.447 119.300 0.024 0.000 2.446 159 C HA -0.304 4.169 4.460 0.020 0.000 0.277 159 C C 1.699 176.704 174.990 0.026 0.000 1.275 159 C CA 4.308 63.339 59.018 0.022 0.000 1.727 159 C CB -0.054 27.697 27.740 0.018 0.000 2.010 159 C HN 0.493 8.731 8.230 0.023 0.006 0.486 160 L N -0.567 120.673 121.223 0.028 0.000 2.083 160 L HA -0.402 3.956 4.340 0.030 0.000 0.209 160 L C 2.275 179.167 176.870 0.037 0.000 1.083 160 L CA 3.073 57.932 54.840 0.031 0.000 0.752 160 L CB -0.570 41.507 42.059 0.030 0.000 0.899 160 L HN -0.323 7.842 8.230 0.027 0.082 0.433 161 I N -1.081 119.512 120.570 0.038 0.000 2.099 161 I HA -0.515 3.682 4.170 0.044 0.000 0.239 161 I C 2.110 178.253 176.117 0.043 0.000 1.066 161 I CA 2.906 64.231 61.300 0.042 0.000 1.324 161 I CB -1.245 36.781 38.000 0.043 0.000 1.037 161 I HN 0.473 8.506 8.210 0.036 0.198 0.401 162 L N -0.312 120.933 121.223 0.037 0.000 1.971 162 L HA -0.530 3.831 4.340 0.035 0.000 0.215 162 L C 1.296 178.190 176.870 0.040 0.000 1.072 162 L CA 4.233 59.094 54.840 0.034 0.000 0.758 162 L CB -0.184 41.890 42.059 0.025 0.000 0.889 162 L HN 0.010 8.260 8.230 0.033 0.000 0.433 163 Q N -2.483 117.340 119.800 0.039 0.000 2.135 163 Q HA -0.449 3.915 4.340 0.040 0.000 0.204 163 Q C 2.552 178.591 176.000 0.066 0.000 0.981 163 Q CA 2.983 58.813 55.803 0.045 0.000 0.856 163 Q CB -0.622 28.140 28.738 0.040 0.000 0.902 163 Q HN 0.034 8.325 8.270 0.035 0.000 0.425 164 E N -0.943 119.298 120.200 0.069 0.000 2.152 164 E HA -0.151 4.364 4.350 0.118 -0.094 0.192 164 E C 2.312 178.984 176.600 0.120 0.000 0.983 164 E CA 1.634 58.091 56.400 0.095 0.000 0.818 164 E CB -0.167 29.572 29.700 0.066 0.000 0.758 164 E HN -0.452 7.936 8.360 0.056 0.005 0.467 165 V N -2.333 117.632 119.914 0.085 0.000 2.302 165 V HA -0.380 3.800 4.120 0.100 0.000 0.243 165 V C 2.196 178.327 176.094 0.062 0.000 1.036 165 V CA 3.689 66.036 62.300 0.079 0.000 1.020 165 V CB -0.242 31.615 31.823 0.056 0.000 0.657 165 V HN -0.221 7.919 8.190 0.068 0.090 0.453 166 E N -1.592 118.635 120.200 0.045 0.000 2.267 166 E HA -0.353 4.005 4.350 0.013 0.000 0.197 166 E C 1.597 178.209 176.600 0.021 0.000 0.998 166 E CA 2.136 58.550 56.400 0.025 0.000 0.830 166 E CB -0.932 28.780 29.700 0.021 0.000 0.751 166 E HN 0.448 8.725 8.360 0.047 0.111 0.491 167 K N -0.460 119.975 120.400 0.058 0.000 2.059 167 K HA -0.295 4.061 4.320 0.061 0.000 0.212 167 K C 1.008 177.579 176.600 -0.049 0.000 1.050 167 K CA 1.348 57.681 56.287 0.076 0.000 0.927 167 K CB 0.298 32.940 32.500 0.236 0.000 0.714 167 K HN -0.262 7.917 8.250 0.080 0.119 0.447 168 G N -3.355 105.396 108.800 -0.082 0.000 2.618 168 G HA2 -0.164 3.701 3.960 -0.159 0.000 0.180 168 G HA3 -0.164 3.592 3.960 -0.341 0.000 0.180 168 G C -0.810 173.745 174.900 -0.574 0.000 1.092 168 G CA -0.281 44.655 45.100 -0.272 0.000 0.856 168 G HN -0.241 7.942 8.290 0.020 0.118 0.496 169 F N -1.744 118.211 119.950 0.008 0.000 1.881 169 F HA 0.545 5.075 4.527 0.006 0.000 0.233 169 F C -0.201 175.603 175.800 0.008 0.000 1.186 169 F CA 0.491 58.496 58.000 0.007 0.000 1.298 169 F CB 2.163 41.167 39.000 0.008 0.000 1.756 169 F HN -0.554 7.810 8.300 0.107 0.000 0.431 170 T N -2.705 111.986 114.554 0.229 0.000 2.705 170 T HA -0.091 4.316 4.350 0.094 0.000 0.281 170 T C -1.276 173.483 174.700 0.099 0.000 1.851 170 T CA -0.147 62.027 62.100 0.124 0.000 0.991 170 T CB 0.423 69.350 68.868 0.099 0.000 2.076 170 T HN -0.501 7.910 8.240 0.284 0.000 0.510 171 N N 1.345 120.085 118.700 0.068 0.000 2.205 171 N HA -0.281 4.492 4.740 0.056 0.000 0.186 171 N C 1.451 176.985 175.510 0.040 0.000 1.015 171 N CA 3.554 56.636 53.050 0.053 0.000 0.862 171 N CB -0.576 37.939 38.487 0.046 0.000 0.986 171 N HN 0.449 8.866 8.380 0.062 0.000 0.429 172 Q N -0.584 119.238 119.800 0.037 0.000 2.167 172 Q HA -0.290 4.055 4.340 0.008 0.000 0.202 172 Q C 2.187 178.183 176.000 -0.006 0.000 0.970 172 Q CA 3.149 58.961 55.803 0.015 0.000 0.855 172 Q CB -0.293 28.455 28.738 0.017 0.000 0.911 172 Q HN -0.003 8.268 8.270 0.048 0.027 0.438 173 E N 0.505 120.707 120.200 0.004 0.000 2.158 173 E HA -0.212 4.075 4.350 -0.105 0.000 0.191 173 E C 2.032 178.613 176.600 -0.032 0.000 0.982 173 E CA 2.548 58.913 56.400 -0.058 0.000 0.823 173 E CB -0.725 28.919 29.700 -0.093 0.000 0.766 173 E HN -0.386 7.878 8.360 0.048 0.126 0.468 174 I N 1.101 121.680 120.570 0.016 0.000 2.127 174 I HA -0.590 3.595 4.170 0.025 0.000 0.241 174 I C 1.978 178.101 176.117 0.011 0.000 1.075 174 I CA 4.136 65.450 61.300 0.023 0.000 1.334 174 I CB -0.498 37.526 38.000 0.040 0.000 1.040 174 I HN -0.516 7.634 8.210 0.038 0.083 0.405 175 A N -0.539 122.285 122.820 0.006 0.000 1.884 175 A HA -0.454 3.870 4.320 0.006 0.000 0.219 175 A C 1.637 179.201 177.584 -0.034 0.000 1.197 175 A CA 3.347 55.380 52.037 -0.008 0.000 0.637 175 A CB -0.974 18.017 19.000 -0.015 0.000 0.827 175 A HN 0.363 8.520 8.150 0.012 0.000 0.450 176 D N -3.045 117.323 120.400 -0.052 0.000 2.264 176 D HA -0.281 4.288 4.640 -0.117 0.000 0.208 176 D C 0.917 177.192 176.300 -0.042 0.000 0.966 176 D CA 2.858 56.811 54.000 -0.079 0.000 0.864 176 D CB 0.188 40.931 40.800 -0.095 0.000 0.933 176 D HN -0.403 7.872 8.370 -0.045 0.068 0.499 177 A N -1.976 120.832 122.820 -0.021 0.000 1.903 177 A HA -0.097 4.224 4.320 0.001 0.000 0.213 177 A C 1.459 179.071 177.584 0.048 0.000 1.185 177 A CA 2.186 54.227 52.037 0.006 0.000 0.628 177 A CB 0.302 19.301 19.000 -0.003 0.000 0.830 177 A HN -0.398 7.489 8.150 -0.024 0.249 0.446 178 L N -4.992 116.260 121.223 0.050 0.000 2.492 178 L HA -0.088 4.290 4.340 0.064 0.000 0.223 178 L C 0.677 177.631 176.870 0.141 0.000 1.132 178 L CA 0.719 55.602 54.840 0.072 0.000 0.850 178 L CB 0.410 42.501 42.059 0.053 0.000 0.966 178 L HN 0.178 8.321 8.230 0.031 0.105 0.454 179 H N -6.043 113.021 119.070 -0.009 0.000 3.049 179 H HA -0.372 4.175 4.556 -0.015 0.000 0.250 179 H C -0.723 174.601 175.328 -0.007 0.000 1.219 179 H CA 1.531 57.572 56.048 -0.010 0.000 1.117 179 H CB -1.663 28.093 29.762 -0.010 0.000 1.251 179 H HN -0.085 8.194 8.280 0.063 0.039 0.338 180 L N -2.871 118.368 121.223 0.027 0.000 2.564 180 L HA 0.178 4.533 4.340 0.026 0.000 0.158 180 L C -0.100 176.748 176.870 -0.037 0.000 1.506 180 L CA 0.808 55.653 54.840 0.009 0.000 3.117 180 L CB 1.242 43.316 42.059 0.024 0.000 2.996 180 L HN -0.271 7.930 8.230 0.030 0.047 0.992 181 S N -5.490 110.198 115.700 -0.021 0.000 2.565 181 S HA 0.250 4.690 4.470 -0.049 0.000 0.269 181 S C -0.687 173.908 174.600 -0.008 0.000 1.153 181 S CA -1.008 57.175 58.200 -0.029 0.000 0.835 181 S CB 3.330 66.513 63.200 -0.027 0.000 1.122 181 S HN -0.164 8.145 8.310 -0.001 0.000 0.462 182 K N 2.984 123.379 120.400 -0.010 0.000 2.211 182 K HA -0.264 4.063 4.320 0.011 0.000 0.204 182 K C 1.803 178.415 176.600 0.019 0.000 1.047 182 K CA 2.729 59.020 56.287 0.006 0.000 0.935 182 K CB -0.433 32.068 32.500 0.002 0.000 0.728 182 K HN 0.524 8.761 8.250 -0.022 0.000 0.452 183 R N -2.296 118.212 120.500 0.013 0.000 2.127 183 R HA -0.003 4.623 4.340 0.032 -0.267 0.217 183 R C 1.566 177.891 176.300 0.041 0.000 1.074 183 R CA 2.592 58.705 56.100 0.022 0.000 0.991 183 R CB -0.652 29.650 30.300 0.002 0.000 0.895 183 R HN 0.224 8.452 8.270 0.000 0.042 0.450 184 S N 0.868 116.585 115.700 0.029 0.000 2.388 184 S HA -0.100 4.387 4.470 0.028 0.000 0.223 184 S C 1.953 176.613 174.600 0.101 0.000 1.034 184 S CA 2.743 60.968 58.200 0.042 0.000 0.963 184 S CB 0.649 63.855 63.200 0.009 0.000 0.827 184 S HN -0.519 7.682 8.310 0.014 0.118 0.481 185 I N -1.669 118.944 120.570 0.072 0.000 2.394 185 I HA -0.134 4.088 4.170 0.087 0.000 0.251 185 I C 1.217 177.385 176.117 0.086 0.000 1.136 185 I CA 1.503 62.849 61.300 0.076 0.000 1.425 185 I CB -0.952 37.079 38.000 0.051 0.000 1.079 185 I HN 0.242 8.480 8.210 0.047 0.000 0.425 186 E N 1.012 121.263 120.200 0.084 0.000 2.153 186 E HA -0.471 3.910 4.350 0.053 0.000 0.194 186 E C 1.592 178.248 176.600 0.092 0.000 0.988 186 E CA 3.231 59.675 56.400 0.073 0.000 0.811 186 E CB -0.658 29.078 29.700 0.060 0.000 0.746 186 E HN -0.361 8.029 8.360 0.074 0.014 0.466 187 Y N -0.628 119.674 120.300 0.003 0.000 2.352 187 Y HA -0.245 4.301 4.550 -0.007 0.000 0.292 187 Y C 1.061 176.968 175.900 0.012 0.000 1.136 187 Y CA 2.795 60.896 58.100 0.001 0.000 1.227 187 Y CB -0.070 38.391 38.460 0.001 0.000 0.991 187 Y HN -0.707 7.601 8.280 0.237 0.114 0.545 188 S N 0.207 115.975 115.700 0.113 0.000 2.421 188 S HA -0.117 4.371 4.470 0.029 0.000 0.224 188 S C 1.653 176.265 174.600 0.021 0.000 1.035 188 S CA 2.695 60.928 58.200 0.056 0.000 0.953 188 S CB 0.130 63.382 63.200 0.088 0.000 0.810 188 S HN -0.737 7.497 8.310 0.157 0.171 0.497 189 L N 2.028 123.271 121.223 0.033 0.000 2.046 189 L HA -0.205 4.165 4.340 0.050 0.000 0.208 189 L C 2.160 179.053 176.870 0.039 0.000 1.077 189 L CA 3.185 58.049 54.840 0.041 0.000 0.747 189 L CB -1.040 41.046 42.059 0.045 0.000 0.896 189 L HN 0.819 8.893 8.230 0.049 0.185 0.432 190 T N -2.444 112.095 114.554 -0.025 0.000 2.915 190 T HA -0.245 4.077 4.350 -0.047 0.000 0.269 190 T C 1.470 176.134 174.700 -0.061 0.000 1.071 190 T CA 3.756 65.807 62.100 -0.083 0.000 1.132 190 T CB -0.133 68.629 68.868 -0.176 0.000 0.878 190 T HN 0.059 8.276 8.240 -0.039 0.000 0.479 191 S N 0.722 116.370 115.700 -0.085 0.000 2.439 191 S HA -0.056 4.390 4.470 -0.040 0.000 0.224 191 S C 1.881 176.510 174.600 0.048 0.000 1.029 191 S CA 2.713 60.882 58.200 -0.053 0.000 0.946 191 S CB 0.423 63.540 63.200 -0.138 0.000 0.797 191 S HN -0.739 7.374 8.310 -0.111 0.131 0.504 192 I N 3.665 124.267 120.570 0.054 0.000 2.454 192 I HA -0.432 3.760 4.170 0.038 0.000 0.254 192 I C 1.378 177.548 176.117 0.090 0.000 1.156 192 I CA 3.516 64.851 61.300 0.059 0.000 1.433 192 I CB -0.464 37.564 38.000 0.047 0.000 1.082 192 I HN 0.398 8.436 8.210 0.032 0.191 0.432 193 F N 0.980 120.910 119.950 -0.035 0.000 2.115 193 F HA -0.459 4.109 4.527 -0.022 -0.055 0.300 193 F C 0.295 176.078 175.800 -0.029 0.000 1.092 193 F CA 3.502 61.483 58.000 -0.030 0.000 1.245 193 F CB -0.006 38.972 39.000 -0.037 0.000 0.995 193 F HN 0.055 8.398 8.300 0.241 0.102 0.481 194 N N -2.435 116.407 118.700 0.236 0.000 2.220 194 N HA -0.278 4.477 4.740 0.024 0.000 0.182 194 N C 2.167 177.676 175.510 -0.002 0.000 1.023 194 N CA 2.293 55.406 53.050 0.105 0.000 0.856 194 N CB 0.239 38.822 38.487 0.160 0.000 0.997 194 N HN -0.433 8.005 8.380 0.311 0.128 0.429 195 K N 0.188 120.597 120.400 0.014 0.000 2.002 195 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 195 K C 1.356 177.941 176.600 -0.026 0.000 1.048 195 K CA 2.481 58.766 56.287 -0.003 0.000 0.930 195 K CB 0.144 32.649 32.500 0.009 0.000 0.714 195 K HN -0.045 8.230 8.250 0.043 0.000 0.438 196 L N -5.035 116.167 121.223 -0.036 0.000 2.592 196 L HA -0.019 4.299 4.340 -0.036 0.000 0.227 196 L C -0.901 175.916 176.870 -0.089 0.000 1.127 196 L CA -0.664 54.148 54.840 -0.047 0.000 0.884 196 L CB 0.165 42.207 42.059 -0.029 0.000 1.065 196 L HN -0.085 8.014 8.230 -0.025 0.116 0.457 197 N N -5.074 113.540 118.700 -0.143 0.000 2.900 197 N HA -0.347 4.268 4.740 -0.308 -0.059 0.240 197 N C -0.435 174.891 175.510 -0.306 0.000 0.953 197 N CA 1.021 53.930 53.050 -0.235 0.000 0.950 197 N CB -0.918 37.475 38.487 -0.157 0.000 1.102 197 N HN -0.789 7.322 8.380 -0.125 0.194 0.593 198 V N -1.201 118.581 119.914 -0.221 0.000 2.928 198 V HA -0.199 3.935 4.120 -0.117 -0.084 0.307 198 V C 1.565 177.499 176.094 -0.267 0.000 1.105 198 V CA 1.639 63.843 62.300 -0.159 0.000 1.223 198 V CB 0.634 32.434 31.823 -0.039 0.000 0.930 198 V HN -0.910 7.070 8.190 -0.152 0.119 0.499 199 G N 3.511 112.255 108.800 -0.093 0.000 2.650 199 G HA2 -0.206 3.675 3.960 -0.131 0.000 0.214 199 G HA3 -0.206 3.782 3.960 0.046 0.000 0.214 199 G C -0.163 174.971 174.900 0.391 0.000 1.136 199 G CA 1.479 46.598 45.100 0.032 0.000 0.789 199 G HN 0.371 8.657 8.290 -0.051 -0.026 0.536 200 S N -3.945 111.952 115.700 0.329 0.000 1.574 200 S HA -0.059 4.659 4.470 0.413 0.000 0.114 200 S C -0.966 173.723 174.600 0.148 0.000 0.516 200 S CA 0.913 59.289 58.200 0.293 0.000 1.633 200 S CB 0.201 63.499 63.200 0.164 0.000 0.859 200 S HN -0.619 7.745 8.310 0.180 0.054 0.309 201 R N -3.076 117.485 120.500 0.102 0.000 1.667 201 R HA 0.002 4.380 4.340 0.063 0.000 0.031 201 R C -0.548 175.779 176.300 0.046 0.000 0.819 201 R CA 1.735 57.875 56.100 0.065 0.000 3.436 201 R CB -0.366 29.969 30.300 0.057 0.000 0.822 201 R HN -0.365 7.965 8.270 0.101 0.000 0.571 202 T N 2.690 117.271 114.554 0.045 0.000 2.720 202 T HA -0.251 4.113 4.350 0.024 0.000 0.268 202 T C 1.744 176.453 174.700 0.016 0.000 1.037 202 T CA 4.483 66.600 62.100 0.028 0.000 1.144 202 T CB -0.350 68.535 68.868 0.028 0.000 0.864 202 T HN 0.044 8.319 8.240 0.057 0.000 0.444 203 E N -0.582 119.626 120.200 0.013 0.000 2.158 203 E HA -0.311 4.034 4.350 -0.008 0.000 0.191 203 E C 2.300 178.898 176.600 -0.002 0.000 0.982 203 E CA 3.163 59.560 56.400 -0.006 0.000 0.823 203 E CB -0.612 29.071 29.700 -0.029 0.000 0.766 203 E HN 0.363 8.726 8.360 0.023 0.011 0.468 204 A N -0.104 122.722 122.820 0.010 0.000 1.908 204 A HA -0.206 4.118 4.320 0.007 0.000 0.218 204 A C 1.749 179.342 177.584 0.014 0.000 1.181 204 A CA 3.128 55.174 52.037 0.014 0.000 0.627 204 A CB -0.893 18.124 19.000 0.029 0.000 0.818 204 A HN -0.053 7.987 8.150 0.020 0.121 0.445 205 V N -2.074 117.850 119.914 0.016 0.000 2.535 205 V HA -0.176 4.009 4.120 0.015 -0.057 0.246 205 V C 1.143 177.238 176.094 0.001 0.000 1.045 205 V CA 2.378 64.685 62.300 0.012 0.000 1.058 205 V CB 0.351 32.182 31.823 0.014 0.000 0.689 205 V HN -0.605 7.597 8.190 0.020 0.000 0.461 206 L N 0.873 122.096 121.223 -0.001 0.000 2.007 206 L HA -0.210 4.125 4.340 -0.008 0.000 0.205 206 L C 1.897 178.761 176.870 -0.009 0.000 1.073 206 L CA 3.505 58.341 54.840 -0.007 0.000 0.744 206 L CB 0.114 42.168 42.059 -0.007 0.000 0.898 206 L HN -0.107 7.940 8.230 0.002 0.184 0.435 207 I N -2.857 117.707 120.570 -0.010 0.000 2.423 207 I HA -0.339 3.822 4.170 -0.015 0.000 0.254 207 I C 1.990 178.102 176.117 -0.009 0.000 1.151 207 I CA 0.664 61.956 61.300 -0.013 0.000 1.421 207 I CB -2.302 35.687 38.000 -0.019 0.000 1.079 207 I HN 0.231 8.316 8.210 -0.010 0.119 0.431 208 A N 0.326 123.143 122.820 -0.005 0.000 1.865 208 A HA -0.295 4.320 4.320 -0.002 -0.296 0.217 208 A C 2.146 179.727 177.584 -0.004 0.000 1.191 208 A CA 3.154 55.190 52.037 -0.002 0.000 0.623 208 A CB -0.945 18.056 19.000 0.003 0.000 0.826 208 A HN -0.019 8.098 8.150 -0.004 0.031 0.444 209 K N -1.316 119.081 120.400 -0.006 0.000 2.057 209 K HA -0.330 4.022 4.320 -0.007 -0.036 0.206 209 K C 2.661 179.256 176.600 -0.008 0.000 1.050 209 K CA 2.760 59.042 56.287 -0.008 0.000 0.935 209 K CB -0.129 32.364 32.500 -0.011 0.000 0.715 209 K HN -0.452 7.794 8.250 -0.007 0.000 0.439 210 S N -0.794 114.900 115.700 -0.009 0.000 2.374 210 S HA -0.321 4.143 4.470 -0.010 0.000 0.227 210 S C 1.482 176.076 174.600 -0.009 0.000 1.037 210 S CA 2.807 61.001 58.200 -0.010 0.000 1.024 210 S CB -0.050 63.143 63.200 -0.012 0.000 0.861 210 S HN -0.461 7.790 8.310 -0.010 0.053 0.456 211 D N -1.019 119.376 120.400 -0.008 0.000 2.213 211 D HA -0.042 4.593 4.640 -0.008 0.000 0.205 211 D C 1.161 177.458 176.300 -0.005 0.000 0.961 211 D CA 0.899 54.895 54.000 -0.007 0.000 0.853 211 D CB 0.980 41.776 40.800 -0.007 0.000 0.967 211 D HN -0.346 7.910 8.370 -0.008 0.109 0.496 212 G N -3.079 105.718 108.800 -0.005 0.000 2.164 212 G HA2 -0.309 3.710 3.960 -0.004 0.000 0.154 212 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.154 212 G C 0.431 175.331 174.900 -0.001 0.000 1.014 212 G CA -0.256 44.842 45.100 -0.003 0.000 0.683 212 G HN -0.194 8.008 8.290 -0.005 0.085 0.500 213 V N -0.810 119.104 119.914 -0.000 0.000 2.295 213 V HA -0.236 3.887 4.120 0.004 0.000 0.246 213 V C 0.381 176.478 176.094 0.004 0.000 1.049 213 V CA 3.710 66.012 62.300 0.003 0.000 1.024 213 V CB 0.310 32.136 31.823 0.005 0.000 0.648 213 V HN 0.351 8.540 8.190 -0.002 0.000 0.447 214 L N 0.000 121.224 121.223 0.001 0.000 2.949 214 L HA 0.000 4.341 4.340 0.001 0.000 0.249 214 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 214 L CB 0.000 42.059 42.059 0.000 0.000 0.961 214 L HN 0.000 8.230 8.230 -0.000 0.000 0.502