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_A 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 4.468 4.470 -0.003 0.000 0.000 146 S C 0.000 174.597 174.600 -0.005 0.000 0.000 146 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 146 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 147 S N 2.089 117.786 115.700 -0.006 0.000 2.522 147 S HA 0.028 4.493 4.470 -0.009 0.000 0.227 147 S C 0.911 175.506 174.600 -0.008 0.000 0.986 147 S CA 1.735 59.930 58.200 -0.008 0.000 0.929 147 S CB 0.080 63.276 63.200 -0.008 0.000 0.769 147 S HN 0.048 8.355 8.310 -0.005 0.000 0.529 148 Q N 0.470 120.266 119.800 -0.006 0.000 2.050 148 Q HA -0.176 4.160 4.340 -0.007 0.000 0.202 148 Q C 0.319 176.315 176.000 -0.007 0.000 0.980 148 Q CA 1.593 57.393 55.803 -0.006 0.000 0.840 148 Q CB 0.066 28.802 28.738 -0.005 0.000 0.898 148 Q HN -0.041 8.188 8.270 -0.005 0.038 0.424 149 K N -1.504 118.892 120.400 -0.006 0.000 2.180 149 K HA -0.093 4.224 4.320 -0.005 0.000 0.251 149 K C -0.145 176.450 176.600 -0.008 0.000 1.014 149 K CA -0.011 56.273 56.287 -0.006 0.000 0.913 149 K CB 1.111 33.609 32.500 -0.003 0.000 1.008 149 K HN -0.275 7.972 8.250 -0.005 0.000 0.490 150 E N 0.093 120.288 120.200 -0.009 0.000 2.684 150 E HA -0.015 4.326 4.350 -0.014 0.000 0.204 150 E C 0.673 177.267 176.600 -0.010 0.000 0.900 150 E CA 1.744 58.136 56.400 -0.013 0.000 1.481 150 E CB -0.240 29.450 29.700 -0.017 0.000 1.468 150 E HN 0.242 8.598 8.360 -0.007 0.000 0.778 151 Q N -1.097 118.700 119.800 -0.006 0.000 2.331 151 Q HA -0.134 4.204 4.340 -0.003 0.000 0.203 151 Q C 0.793 176.794 176.000 0.002 0.000 0.944 151 Q CA 2.613 58.415 55.803 -0.002 0.000 0.892 151 Q CB 0.209 28.948 28.738 0.002 0.000 0.983 151 Q HN -0.060 8.206 8.270 -0.006 0.000 0.482 152 D N -3.593 116.807 120.400 0.001 0.000 2.454 152 D HA 0.072 4.715 4.640 0.005 0.000 0.214 152 D C 0.833 177.134 176.300 0.001 0.000 1.088 152 D CA 1.292 55.294 54.000 0.003 0.000 0.855 152 D CB 0.315 41.117 40.800 0.004 0.000 1.025 152 D HN -0.177 8.146 8.370 -0.001 0.046 0.502 153 V N 0.300 120.213 119.914 -0.002 0.000 3.141 153 V HA -0.161 3.958 4.120 -0.002 0.000 0.265 153 V C 0.194 176.286 176.094 -0.003 0.000 1.126 153 V CA 0.903 63.201 62.300 -0.003 0.000 1.141 153 V CB 0.066 31.885 31.823 -0.006 0.000 0.743 153 V HN -0.080 8.109 8.190 -0.003 0.000 0.492 154 L N -3.065 118.156 121.223 -0.003 0.000 2.435 154 L HA -0.243 4.094 4.340 -0.005 0.000 0.258 154 L C 0.478 177.349 176.870 0.002 0.000 1.257 154 L CA 0.680 55.519 54.840 -0.002 0.000 0.823 154 L CB 0.127 42.186 42.059 -0.000 0.000 1.111 154 L HN -0.855 7.322 8.230 -0.002 0.052 0.543 155 T N 0.898 115.455 114.554 0.004 0.000 2.898 155 T HA 0.134 4.488 4.350 0.007 0.000 0.301 155 T C -0.601 174.105 174.700 0.011 0.000 1.049 155 T CA -0.813 61.292 62.100 0.008 0.000 1.095 155 T CB 1.008 69.882 68.868 0.011 0.000 0.976 155 T HN -0.048 8.535 8.240 0.003 -0.341 0.539 156 P HA -0.324 4.103 4.420 0.011 0.000 0.217 156 P C 1.307 178.616 177.300 0.016 0.000 1.162 156 P CA 3.403 66.510 63.100 0.013 0.000 0.901 156 P CB 0.079 31.787 31.700 0.012 0.000 0.793 157 R N -2.786 117.726 120.500 0.020 0.000 2.073 157 R HA -0.303 4.052 4.340 0.025 0.000 0.234 157 R C 1.975 178.289 176.300 0.024 0.000 1.134 157 R CA 4.191 60.305 56.100 0.025 0.000 0.952 157 R CB -0.454 29.865 30.300 0.031 0.000 0.850 157 R HN 0.334 8.616 8.270 0.020 0.000 0.433 158 E N -0.389 119.823 120.200 0.021 0.000 2.097 158 E HA -0.411 3.952 4.350 0.021 0.000 0.196 158 E C 2.069 178.679 176.600 0.018 0.000 1.000 158 E CA 3.678 60.088 56.400 0.018 0.000 0.804 158 E CB -0.533 29.173 29.700 0.011 0.000 0.740 158 E HN 0.311 8.683 8.360 0.019 0.000 0.454 159 C N 0.031 119.340 119.300 0.015 0.000 2.429 159 C HA -0.314 4.155 4.460 0.014 0.000 0.277 159 C C 1.769 176.770 174.990 0.020 0.000 1.262 159 C CA 4.441 63.468 59.018 0.015 0.000 1.733 159 C CB -0.097 27.650 27.740 0.012 0.000 2.010 159 C HN 0.443 8.678 8.230 0.014 0.003 0.483 160 L N -0.609 120.627 121.223 0.021 0.000 2.046 160 L HA -0.392 3.961 4.340 0.023 0.000 0.208 160 L C 2.323 179.210 176.870 0.028 0.000 1.077 160 L CA 3.078 57.933 54.840 0.024 0.000 0.747 160 L CB -0.509 41.564 42.059 0.023 0.000 0.896 160 L HN -0.361 7.795 8.230 0.020 0.085 0.432 161 I N -1.124 119.463 120.570 0.029 0.000 2.099 161 I HA -0.519 3.672 4.170 0.035 0.000 0.239 161 I C 2.120 178.259 176.117 0.036 0.000 1.066 161 I CA 2.866 64.186 61.300 0.033 0.000 1.324 161 I CB -1.261 36.758 38.000 0.032 0.000 1.037 161 I HN 0.448 8.483 8.210 0.027 0.191 0.401 162 L N -0.258 120.984 121.223 0.031 0.000 1.971 162 L HA -0.530 3.830 4.340 0.034 0.000 0.215 162 L C 1.304 178.197 176.870 0.039 0.000 1.072 162 L CA 4.254 59.113 54.840 0.032 0.000 0.758 162 L CB -0.178 41.895 42.059 0.024 0.000 0.889 162 L HN 0.129 8.375 8.230 0.027 0.000 0.433 163 Q N -2.580 117.242 119.800 0.036 0.000 2.152 163 Q HA -0.454 3.910 4.340 0.041 0.000 0.206 163 Q C 2.571 178.608 176.000 0.062 0.000 0.985 163 Q CA 2.967 58.796 55.803 0.043 0.000 0.863 163 Q CB -0.654 28.106 28.738 0.035 0.000 0.904 163 Q HN -0.054 8.235 8.270 0.031 0.000 0.422 164 E N -1.318 118.918 120.200 0.060 0.000 2.152 164 E HA -0.181 4.224 4.350 0.091 0.000 0.192 164 E C 2.112 178.779 176.600 0.111 0.000 0.983 164 E CA 1.649 58.095 56.400 0.077 0.000 0.818 164 E CB -0.215 29.512 29.700 0.046 0.000 0.758 164 E HN -0.486 7.894 8.360 0.047 0.008 0.467 165 V N -2.779 117.185 119.914 0.083 0.000 2.273 165 V HA -0.363 3.820 4.120 0.104 0.000 0.242 165 V C 2.242 178.381 176.094 0.075 0.000 1.035 165 V CA 3.486 65.835 62.300 0.083 0.000 1.013 165 V CB -0.211 31.647 31.823 0.058 0.000 0.652 165 V HN -0.257 7.882 8.190 0.064 0.090 0.452 166 E N -1.465 118.769 120.200 0.056 0.000 2.267 166 E HA -0.376 3.990 4.350 0.028 0.000 0.197 166 E C 1.395 178.022 176.600 0.045 0.000 0.998 166 E CA 2.429 58.853 56.400 0.039 0.000 0.830 166 E CB -1.170 28.549 29.700 0.031 0.000 0.751 166 E HN 0.503 8.786 8.360 0.053 0.109 0.491 167 K N -0.485 119.967 120.400 0.086 0.000 2.059 167 K HA -0.306 4.075 4.320 0.101 0.000 0.212 167 K C 1.199 177.824 176.600 0.041 0.000 1.050 167 K CA 1.775 58.138 56.287 0.127 0.000 0.927 167 K CB 0.317 32.984 32.500 0.278 0.000 0.714 167 K HN -0.491 7.698 8.250 0.096 0.119 0.447 168 G N -4.643 104.160 108.800 0.006 0.000 2.468 168 G HA2 -0.266 3.626 3.960 -0.113 0.000 0.143 168 G HA3 -0.266 3.540 3.960 -0.258 0.000 0.143 168 G C -1.014 173.614 174.900 -0.453 0.000 1.065 168 G CA -0.204 44.783 45.100 -0.188 0.000 0.776 168 G HN -0.280 7.940 8.290 0.081 0.118 0.486 169 F N -1.589 118.366 119.950 0.008 0.000 1.948 169 F HA 0.604 5.135 4.527 0.006 0.000 0.221 169 F C -0.394 175.411 175.800 0.008 0.000 1.234 169 F CA 0.176 58.181 58.000 0.007 0.000 1.301 169 F CB 1.900 40.905 39.000 0.008 0.000 1.848 169 F HN -0.575 7.828 8.300 0.171 0.000 0.260 170 T N -3.016 111.683 114.554 0.243 0.000 2.631 170 T HA -0.017 4.392 4.350 0.097 0.000 0.294 170 T C -1.144 173.613 174.700 0.094 0.000 1.881 170 T CA -0.896 61.279 62.100 0.125 0.000 0.964 170 T CB 0.486 69.413 68.868 0.097 0.000 1.962 170 T HN -0.415 8.011 8.240 0.310 0.000 0.496 171 N N 1.221 119.959 118.700 0.063 0.000 2.192 171 N HA -0.325 4.444 4.740 0.048 0.000 0.188 171 N C 1.442 176.974 175.510 0.036 0.000 1.013 171 N CA 3.761 56.840 53.050 0.047 0.000 0.863 171 N CB -0.657 37.854 38.487 0.039 0.000 0.990 171 N HN 0.443 8.858 8.380 0.058 0.000 0.430 172 Q N -0.649 119.172 119.800 0.036 0.000 2.124 172 Q HA -0.305 4.040 4.340 0.009 0.000 0.202 172 Q C 2.276 178.274 176.000 -0.004 0.000 0.977 172 Q CA 3.124 58.937 55.803 0.017 0.000 0.850 172 Q CB -0.349 28.403 28.738 0.022 0.000 0.901 172 Q HN -0.079 8.190 8.270 0.047 0.029 0.429 173 E N 0.701 120.903 120.200 0.003 0.000 2.107 173 E HA -0.227 4.057 4.350 -0.110 0.000 0.191 173 E C 2.055 178.627 176.600 -0.046 0.000 0.982 173 E CA 2.593 58.953 56.400 -0.066 0.000 0.809 173 E CB -0.774 28.865 29.700 -0.101 0.000 0.756 173 E HN -0.400 7.865 8.360 0.047 0.123 0.459 174 I N 0.905 121.476 120.570 0.003 0.000 2.127 174 I HA -0.594 3.582 4.170 0.009 0.000 0.241 174 I C 2.034 178.154 176.117 0.005 0.000 1.075 174 I CA 4.144 65.451 61.300 0.012 0.000 1.334 174 I CB -0.499 37.520 38.000 0.031 0.000 1.040 174 I HN -0.440 7.708 8.210 0.027 0.078 0.405 175 A N -0.798 122.024 122.820 0.003 0.000 1.892 175 A HA -0.476 3.848 4.320 0.005 0.000 0.218 175 A C 1.617 179.187 177.584 -0.024 0.000 1.188 175 A CA 3.501 55.534 52.037 -0.007 0.000 0.631 175 A CB -1.053 17.939 19.000 -0.014 0.000 0.822 175 A HN 0.309 8.464 8.150 0.009 0.000 0.447 176 D N -2.569 117.808 120.400 -0.038 0.000 2.218 176 D HA -0.289 4.313 4.640 -0.063 0.000 0.204 176 D C 0.861 177.148 176.300 -0.023 0.000 0.976 176 D CA 2.861 56.831 54.000 -0.050 0.000 0.853 176 D CB 0.160 40.915 40.800 -0.075 0.000 0.939 176 D HN -0.379 7.899 8.370 -0.037 0.070 0.481 177 A N -1.518 121.289 122.820 -0.020 0.000 1.903 177 A HA -0.130 4.181 4.320 -0.014 0.000 0.213 177 A C 1.633 179.237 177.584 0.035 0.000 1.185 177 A CA 2.417 54.450 52.037 -0.006 0.000 0.628 177 A CB 0.223 19.212 19.000 -0.019 0.000 0.830 177 A HN -0.236 7.655 8.150 -0.027 0.243 0.446 178 L N -4.519 116.730 121.223 0.043 0.000 2.509 178 L HA -0.059 4.315 4.340 0.057 0.000 0.222 178 L C 0.343 177.297 176.870 0.140 0.000 1.123 178 L CA 0.544 55.425 54.840 0.067 0.000 0.856 178 L CB 0.595 42.684 42.059 0.050 0.000 0.985 178 L HN 0.371 8.513 8.230 0.027 0.104 0.456 179 H N -5.532 113.532 119.070 -0.010 0.000 2.999 179 H HA -0.378 4.170 4.556 -0.014 0.000 0.262 179 H C -0.850 174.475 175.328 -0.004 0.000 1.240 179 H CA 1.458 57.501 56.048 -0.010 0.000 1.115 179 H CB -1.855 27.902 29.762 -0.009 0.000 1.274 179 H HN -0.059 8.226 8.280 0.074 0.039 0.358 180 L N -2.683 118.543 121.223 0.006 0.000 2.564 180 L HA 0.056 4.400 4.340 0.007 0.000 0.158 180 L C -0.626 176.208 176.870 -0.059 0.000 1.506 180 L CA 0.999 55.834 54.840 -0.009 0.000 3.117 180 L CB 0.948 43.020 42.059 0.022 0.000 2.996 180 L HN -0.226 7.979 8.230 0.022 0.039 0.992 181 S N -6.008 109.674 115.700 -0.030 0.000 2.567 181 S HA 0.196 4.631 4.470 -0.058 0.000 0.270 181 S C -0.472 174.121 174.600 -0.012 0.000 1.152 181 S CA -1.148 57.029 58.200 -0.037 0.000 0.835 181 S CB 2.581 65.759 63.200 -0.037 0.000 1.115 181 S HN -0.383 7.924 8.310 -0.006 0.000 0.459 182 K N 2.750 123.142 120.400 -0.013 0.000 2.281 182 K HA -0.278 4.047 4.320 0.008 0.000 0.203 182 K C 1.945 178.553 176.600 0.013 0.000 1.046 182 K CA 2.666 58.954 56.287 0.002 0.000 0.938 182 K CB -0.409 32.091 32.500 -0.001 0.000 0.737 182 K HN 0.539 8.775 8.250 -0.025 0.000 0.458 183 R N -0.613 119.891 120.500 0.007 0.000 2.100 183 R HA -0.042 4.537 4.340 0.021 -0.227 0.220 183 R C 1.766 178.087 176.300 0.034 0.000 1.091 183 R CA 2.853 58.961 56.100 0.013 0.000 0.986 183 R CB -0.632 29.663 30.300 -0.008 0.000 0.888 183 R HN 0.194 8.410 8.270 -0.005 0.051 0.444 184 S N -0.133 115.583 115.700 0.026 0.000 2.357 184 S HA -0.187 4.306 4.470 0.039 0.000 0.221 184 S C 2.007 176.667 174.600 0.100 0.000 1.031 184 S CA 3.088 61.317 58.200 0.049 0.000 0.982 184 S CB -0.069 63.146 63.200 0.025 0.000 0.853 184 S HN -0.314 7.888 8.310 0.010 0.114 0.458 185 I N -3.207 117.405 120.570 0.069 0.000 2.439 185 I HA -0.142 4.076 4.170 0.079 0.000 0.251 185 I C 0.979 177.142 176.117 0.078 0.000 1.139 185 I CA 1.480 62.822 61.300 0.070 0.000 1.438 185 I CB -0.867 37.160 38.000 0.045 0.000 1.085 185 I HN 0.256 8.493 8.210 0.045 0.000 0.427 186 E N 1.118 121.365 120.200 0.078 0.000 2.153 186 E HA -0.470 3.909 4.350 0.049 0.000 0.194 186 E C 1.492 178.152 176.600 0.101 0.000 0.988 186 E CA 3.104 59.547 56.400 0.071 0.000 0.811 186 E CB -0.705 29.030 29.700 0.059 0.000 0.746 186 E HN -0.253 8.132 8.360 0.069 0.016 0.466 187 Y N -0.428 119.876 120.300 0.006 0.000 2.439 187 Y HA -0.194 4.359 4.550 0.005 0.000 0.292 187 Y C 1.184 177.098 175.900 0.022 0.000 1.130 187 Y CA 2.656 60.761 58.100 0.010 0.000 1.254 187 Y CB -0.057 38.407 38.460 0.007 0.000 1.000 187 Y HN -0.615 7.697 8.280 0.236 0.109 0.554 188 S N 1.399 117.132 115.700 0.054 0.000 2.421 188 S HA 0.032 4.466 4.470 -0.059 0.000 0.224 188 S C 1.668 176.262 174.600 -0.010 0.000 1.035 188 S CA 2.871 61.071 58.200 -0.001 0.000 0.953 188 S CB 0.120 63.350 63.200 0.050 0.000 0.810 188 S HN -0.314 7.897 8.310 0.124 0.173 0.497 189 L N 2.055 123.287 121.223 0.015 0.000 2.017 189 L HA -0.190 4.172 4.340 0.036 0.000 0.208 189 L C 2.116 179.005 176.870 0.031 0.000 1.073 189 L CA 3.098 57.955 54.840 0.028 0.000 0.745 189 L CB -1.095 40.983 42.059 0.032 0.000 0.894 189 L HN 0.770 8.833 8.230 0.033 0.186 0.432 190 T N -2.310 112.233 114.554 -0.019 0.000 2.915 190 T HA -0.275 4.051 4.350 -0.041 0.000 0.269 190 T C 1.623 176.340 174.700 0.029 0.000 1.071 190 T CA 3.705 65.777 62.100 -0.046 0.000 1.132 190 T CB -0.162 68.633 68.868 -0.121 0.000 0.878 190 T HN 0.172 8.394 8.240 -0.030 0.000 0.479 191 S N 0.988 116.654 115.700 -0.056 0.000 2.458 191 S HA -0.077 4.404 4.470 0.018 0.000 0.223 191 S C 1.804 176.420 174.600 0.028 0.000 1.019 191 S CA 3.138 61.314 58.200 -0.040 0.000 0.937 191 S CB 0.142 63.236 63.200 -0.176 0.000 0.788 191 S HN -0.721 7.390 8.310 -0.112 0.132 0.511 192 I N 3.946 124.536 120.570 0.034 0.000 2.493 192 I HA -0.367 3.806 4.170 0.004 0.000 0.254 192 I C 1.641 177.792 176.117 0.057 0.000 1.160 192 I CA 3.654 64.974 61.300 0.033 0.000 1.445 192 I CB -0.452 37.567 38.000 0.032 0.000 1.086 192 I HN 0.386 8.416 8.210 0.017 0.190 0.433 193 F N 0.600 120.525 119.950 -0.041 0.000 2.120 193 F HA -0.473 4.087 4.527 -0.024 -0.046 0.300 193 F C 0.321 176.102 175.800 -0.032 0.000 1.095 193 F CA 3.501 61.482 58.000 -0.032 0.000 1.249 193 F CB 0.026 39.005 39.000 -0.035 0.000 0.995 193 F HN 0.148 8.498 8.300 0.238 0.093 0.480 194 N N -1.696 116.884 118.700 -0.201 0.000 2.220 194 N HA -0.271 4.103 4.740 -0.610 0.000 0.182 194 N C 2.234 177.629 175.510 -0.191 0.000 1.023 194 N CA 2.641 55.510 53.050 -0.302 0.000 0.856 194 N CB 0.188 38.637 38.487 -0.063 0.000 0.997 194 N HN -0.538 7.792 8.380 0.123 0.124 0.429 195 K N 0.555 120.897 120.400 -0.096 0.000 2.001 195 K HA -0.237 4.043 4.320 -0.066 0.000 0.208 195 K C 1.429 177.985 176.600 -0.073 0.000 1.048 195 K CA 2.152 58.398 56.287 -0.068 0.000 0.932 195 K CB 0.141 32.620 32.500 -0.036 0.000 0.715 195 K HN -0.040 8.112 8.250 -0.058 0.062 0.437 196 L N -4.545 116.636 121.223 -0.070 0.000 2.592 196 L HA 0.019 4.330 4.340 -0.048 0.000 0.227 196 L C -0.928 175.890 176.870 -0.086 0.000 1.127 196 L CA -0.756 54.049 54.840 -0.057 0.000 0.884 196 L CB 0.316 42.358 42.059 -0.028 0.000 1.065 196 L HN -0.108 7.968 8.230 -0.063 0.116 0.457 197 N N -4.812 113.796 118.700 -0.153 0.000 2.778 197 N HA -0.413 4.211 4.740 -0.328 -0.081 0.249 197 N C -0.613 174.798 175.510 -0.164 0.000 1.069 197 N CA 1.173 54.099 53.050 -0.206 0.000 0.831 197 N CB -1.067 37.338 38.487 -0.137 0.000 1.142 197 N HN -0.751 7.327 8.380 -0.176 0.197 0.573 198 V N -1.400 118.452 119.914 -0.102 0.000 2.901 198 V HA -0.130 4.072 4.120 0.002 -0.081 0.307 198 V C 1.317 177.464 176.094 0.088 0.000 1.084 198 V CA 1.406 63.705 62.300 -0.002 0.000 1.184 198 V CB 0.838 32.685 31.823 0.040 0.000 0.941 198 V HN -0.991 7.035 8.190 -0.098 0.105 0.493 199 G N 3.490 112.378 108.800 0.146 0.000 2.421 199 G HA2 -0.231 3.915 3.960 0.311 0.000 0.217 199 G HA3 -0.231 3.824 3.960 0.158 0.000 0.217 199 G C -0.009 175.116 174.900 0.375 0.000 1.143 199 G CA 1.905 47.160 45.100 0.259 0.000 0.784 199 G HN 0.346 8.729 8.290 0.090 -0.039 0.541 200 S N -4.593 111.252 115.700 0.241 0.000 1.540 200 S HA -0.016 4.548 4.470 0.156 0.000 0.173 200 S C -0.871 173.782 174.600 0.088 0.000 0.670 200 S CA 0.605 58.881 58.200 0.127 0.000 1.643 200 S CB 0.436 63.638 63.200 0.003 0.000 0.977 200 S HN -0.620 7.779 8.310 0.183 0.021 0.367 201 R N -2.825 117.723 120.500 0.079 0.000 1.667 201 R HA -0.008 4.366 4.340 0.057 0.000 0.031 201 R C -0.672 175.656 176.300 0.046 0.000 0.819 201 R CA 1.745 57.878 56.100 0.055 0.000 3.436 201 R CB -0.314 30.011 30.300 0.040 0.000 0.822 201 R HN -0.357 7.966 8.270 0.089 0.000 0.571 202 T N 2.419 116.999 114.554 0.043 0.000 2.759 202 T HA -0.228 4.138 4.350 0.027 0.000 0.269 202 T C 1.727 176.445 174.700 0.031 0.000 1.042 202 T CA 4.346 66.466 62.100 0.033 0.000 1.140 202 T CB -0.294 68.592 68.868 0.030 0.000 0.864 202 T HN 0.063 8.332 8.240 0.048 0.000 0.455 203 E N -0.729 119.494 120.200 0.038 0.000 2.230 203 E HA -0.268 4.094 4.350 0.020 0.000 0.192 203 E C 2.221 178.835 176.600 0.023 0.000 0.987 203 E CA 2.903 59.320 56.400 0.027 0.000 0.841 203 E CB -0.580 29.136 29.700 0.027 0.000 0.783 203 E HN 0.340 8.717 8.360 0.052 0.014 0.481 204 A N -0.085 122.754 122.820 0.031 0.000 1.908 204 A HA -0.215 4.118 4.320 0.022 0.000 0.218 204 A C 1.786 179.385 177.584 0.025 0.000 1.181 204 A CA 3.099 55.153 52.037 0.028 0.000 0.627 204 A CB -0.809 18.213 19.000 0.037 0.000 0.818 204 A HN -0.048 7.997 8.150 0.041 0.131 0.445 205 V N -2.361 117.569 119.914 0.027 0.000 2.535 205 V HA -0.262 3.933 4.120 0.025 -0.060 0.246 205 V C 1.105 177.207 176.094 0.013 0.000 1.045 205 V CA 2.379 64.692 62.300 0.023 0.000 1.058 205 V CB 0.504 32.341 31.823 0.024 0.000 0.689 205 V HN -0.613 7.595 8.190 0.030 0.000 0.461 206 L N 0.414 121.644 121.223 0.012 0.000 2.007 206 L HA -0.221 4.121 4.340 0.003 0.000 0.205 206 L C 1.611 178.484 176.870 0.005 0.000 1.073 206 L CA 3.471 58.316 54.840 0.007 0.000 0.744 206 L CB 0.111 42.175 42.059 0.008 0.000 0.898 206 L HN -0.358 7.803 8.230 0.016 0.079 0.435 207 I N -2.669 117.904 120.570 0.006 0.000 2.423 207 I HA -0.374 3.796 4.170 0.000 0.000 0.254 207 I C 2.001 178.119 176.117 0.002 0.000 1.151 207 I CA 0.888 62.189 61.300 0.002 0.000 1.421 207 I CB -2.276 35.723 38.000 -0.000 0.000 1.079 207 I HN 0.209 8.305 8.210 0.008 0.119 0.431 208 A N -0.021 122.802 122.820 0.006 0.000 1.865 208 A HA -0.292 4.316 4.320 0.006 -0.285 0.217 208 A C 2.121 179.708 177.584 0.004 0.000 1.191 208 A CA 3.099 55.141 52.037 0.007 0.000 0.623 208 A CB -0.930 18.077 19.000 0.012 0.000 0.826 208 A HN -0.037 8.087 8.150 0.008 0.030 0.444 209 K N -1.682 118.719 120.400 0.003 0.000 2.057 209 K HA -0.372 3.959 4.320 0.001 -0.011 0.207 209 K C 2.572 179.172 176.600 -0.000 0.000 1.049 209 K CA 2.924 59.212 56.287 0.001 0.000 0.931 209 K CB -0.188 32.311 32.500 -0.002 0.000 0.714 209 K HN -0.468 7.785 8.250 0.004 0.000 0.440 210 S N -0.941 114.759 115.700 -0.001 0.000 2.374 210 S HA -0.316 4.153 4.470 -0.002 0.000 0.227 210 S C 1.514 176.113 174.600 -0.002 0.000 1.037 210 S CA 2.919 61.118 58.200 -0.002 0.000 1.024 210 S CB -0.076 63.123 63.200 -0.002 0.000 0.861 210 S HN -0.464 7.846 8.310 0.000 0.000 0.456 211 D N -0.872 119.528 120.400 -0.001 0.000 2.194 211 D HA -0.065 4.574 4.640 -0.002 0.000 0.204 211 D C 1.216 177.515 176.300 -0.000 0.000 0.964 211 D CA 0.993 54.993 54.000 -0.001 0.000 0.846 211 D CB 0.847 41.647 40.800 -0.001 0.000 0.962 211 D HN -0.307 7.946 8.370 -0.000 0.116 0.490 212 G N -2.826 105.975 108.800 0.001 0.000 2.175 212 G HA2 -0.330 3.689 3.960 0.001 0.000 0.182 212 G HA3 -0.330 3.631 3.960 0.001 0.000 0.182 212 G C 0.489 175.391 174.900 0.003 0.000 1.003 212 G CA -0.222 44.878 45.100 0.001 0.000 0.666 212 G HN -0.203 7.987 8.290 0.001 0.100 0.506 213 V N -0.992 118.925 119.914 0.004 0.000 2.255 213 V HA -0.306 3.818 4.120 0.007 0.000 0.247 213 V C 0.125 176.224 176.094 0.009 0.000 1.051 213 V CA 3.444 65.749 62.300 0.007 0.000 1.018 213 V CB 0.345 32.173 31.823 0.009 0.000 0.641 213 V HN 0.276 8.468 8.190 0.004 0.000 0.445 214 L N 0.000 121.228 121.223 0.008 0.000 2.949 214 L HA 0.000 4.345 4.340 0.008 0.000 0.249 214 L CA 0.000 54.844 54.840 0.008 0.000 0.813 214 L CB 0.000 42.066 42.059 0.012 0.000 0.961 214 L HN 0.000 8.234 8.230 0.007 0.000 0.502