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 1z6c_1_A DATA FIRST_RESID 159 DATA SEQUENCE KDVDEcSLKP SIcGTAVcKN IPGDFEcEcP EGYRYNLKSK ScEDIDEcSE DATA SEQUENCE NMcAQLcVNY PGGYTcYcDG KKGFKLAQDQ KScEVVS 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 159 K HA 0.000 4.329 4.320 0.015 0.000 0.191 159 K C 0.000 176.607 176.600 0.012 0.000 0.988 159 K CA 0.000 56.295 56.287 0.013 0.000 0.838 159 K CB 0.000 32.509 32.500 0.015 0.000 1.064 160 D N -0.571 119.837 120.400 0.015 0.000 3.074 160 D HA 0.212 4.858 4.640 0.010 0.000 0.227 160 D C -0.752 175.555 176.300 0.012 0.000 1.553 160 D CA 0.145 54.152 54.000 0.012 0.000 1.347 160 D CB 0.819 41.626 40.800 0.013 0.000 1.021 160 D HN 0.318 8.699 8.370 0.018 0.000 0.260 161 V N -0.470 119.453 119.914 0.014 0.000 3.225 161 V HA 0.022 4.150 4.120 0.013 0.000 0.293 161 V C -2.241 173.862 176.094 0.016 0.000 1.405 161 V CA -0.650 61.658 62.300 0.013 0.000 1.038 161 V CB 2.263 34.091 31.823 0.009 0.000 1.123 161 V HN -0.485 7.715 8.190 0.016 0.000 0.447 162 D N 2.490 122.899 120.400 0.016 0.000 4.066 162 D HA -0.234 4.417 4.640 0.018 0.000 0.224 162 D C -0.740 175.577 176.300 0.028 0.000 1.024 162 D CA 1.418 55.428 54.000 0.017 0.000 1.202 162 D CB 0.223 41.027 40.800 0.008 0.000 0.747 162 D HN 0.072 8.450 8.370 0.014 0.000 0.377 163 E N -0.526 119.699 120.200 0.041 0.000 2.184 163 E HA 0.053 4.655 4.350 0.070 -0.209 0.194 163 E C 0.853 177.511 176.600 0.096 0.000 0.978 163 E CA 1.223 57.664 56.400 0.068 0.000 0.998 163 E CB 0.930 30.668 29.700 0.063 0.000 1.240 163 E HN 0.327 8.710 8.360 0.037 0.000 0.492 164 c N -0.331 118.327 118.600 0.097 0.000 2.693 164 c HA 0.381 5.056 4.570 0.174 0.000 0.286 164 c C 0.416 174.552 174.090 0.076 0.000 1.277 164 c CA -0.302 56.102 56.329 0.125 0.000 1.705 164 c CB -1.138 41.454 42.510 0.136 0.000 1.879 164 c HN 0.223 8.499 8.230 0.076 0.000 0.607 165 S N -1.328 114.399 115.700 0.045 0.000 2.846 165 S HA 0.103 4.590 4.470 0.028 0.000 0.249 165 S C -0.110 174.493 174.600 0.005 0.000 1.028 165 S CA -0.316 57.900 58.200 0.026 0.000 1.043 165 S CB 0.042 63.258 63.200 0.027 0.000 0.990 165 S HN -0.290 7.964 8.310 0.044 0.083 0.564 166 L N -0.142 121.078 121.223 -0.005 0.000 2.093 166 L HA -0.201 4.131 4.340 -0.014 0.000 0.208 166 L C -0.515 176.331 176.870 -0.041 0.000 1.085 166 L CA 2.126 56.952 54.840 -0.023 0.000 0.755 166 L CB 0.744 42.783 42.059 -0.033 0.000 0.904 166 L HN -0.512 7.656 8.230 0.003 0.064 0.435 167 K N -3.839 116.527 120.400 -0.057 0.000 2.258 167 K HA 0.316 4.602 4.320 -0.056 0.000 0.236 167 K C -1.630 174.945 176.600 -0.042 0.000 1.008 167 K CA -2.921 53.328 56.287 -0.064 0.000 0.869 167 K CB 1.392 33.828 32.500 -0.107 0.000 1.171 167 K HN -0.724 7.491 8.250 -0.059 0.000 0.447 168 P HA -0.209 4.199 4.420 -0.020 0.000 0.217 168 P C -1.116 176.172 177.300 -0.019 0.000 1.148 168 P CA 1.472 64.556 63.100 -0.027 0.000 0.834 168 P CB 0.393 32.074 31.700 -0.032 0.000 0.783 169 S N -3.931 111.753 115.700 -0.027 0.000 2.382 169 S HA 0.122 4.600 4.470 0.014 0.000 0.228 169 S C -1.069 173.526 174.600 -0.008 0.000 0.996 169 S CA -0.431 57.765 58.200 -0.006 0.000 1.094 169 S CB 1.783 64.975 63.200 -0.012 0.000 1.209 169 S HN -0.605 7.650 8.310 -0.046 0.028 0.420 170 I N 3.509 124.093 120.570 0.024 0.000 3.313 170 I HA 0.104 4.212 4.170 -0.103 0.000 0.233 170 I C -0.138 176.123 176.117 0.240 0.000 1.050 170 I CA 1.299 62.617 61.300 0.030 0.000 1.499 170 I CB 1.051 39.063 38.000 0.020 0.000 1.373 170 I HN 0.504 8.741 8.210 0.045 0.000 0.458 171 c N -3.491 115.289 118.600 0.301 0.000 3.463 171 c HA 0.395 5.416 4.570 0.463 -0.174 0.283 171 c C -0.239 174.085 174.090 0.390 0.000 2.452 171 c CA -0.883 55.679 56.329 0.389 0.000 1.624 171 c CB 0.453 43.175 42.510 0.355 0.000 3.368 171 c HN -0.126 8.245 8.230 0.235 0.000 0.407 172 G N 1.972 110.983 108.800 0.352 0.000 2.416 172 G HA2 -0.440 3.643 3.960 0.206 0.000 0.301 172 G HA3 -0.440 3.887 3.960 0.512 -0.060 0.301 172 G C -0.855 174.152 174.900 0.178 0.000 0.985 172 G CA 1.393 46.684 45.100 0.318 0.000 0.934 172 G HN 0.057 8.505 8.290 0.262 0.000 0.513 173 T N -3.047 111.580 114.554 0.122 0.000 3.622 173 T HA -0.621 3.767 4.350 0.064 0.000 0.380 173 T C -0.652 174.043 174.700 -0.009 0.000 0.764 173 T CA 1.681 63.816 62.100 0.058 0.000 1.908 173 T CB -1.992 66.907 68.868 0.053 0.000 1.771 173 T HN -0.369 7.940 8.240 0.149 0.020 0.706 174 A N 0.568 123.333 122.820 -0.092 0.000 1.838 174 A HA -0.062 4.141 4.320 -0.195 0.000 0.215 174 A C -0.757 176.734 177.584 -0.155 0.000 1.273 174 A CA 1.816 53.712 52.037 -0.235 0.000 0.602 174 A CB 1.392 20.020 19.000 -0.621 0.000 0.934 174 A HN 0.145 8.254 8.150 -0.059 0.005 0.461 175 V N -3.661 116.158 119.914 -0.157 0.000 2.719 175 V HA 0.316 4.386 4.120 -0.085 0.000 0.330 175 V C -1.580 174.450 176.094 -0.107 0.000 1.224 175 V CA -1.042 61.190 62.300 -0.113 0.000 1.314 175 V CB -0.366 31.387 31.823 -0.118 0.000 1.416 175 V HN 0.027 8.104 8.190 -0.190 0.000 0.651 176 c N 0.823 119.377 118.600 -0.076 0.000 2.358 176 c HA 0.403 4.882 4.570 -0.178 -0.016 0.342 176 c C -0.765 173.297 174.090 -0.047 0.000 1.234 176 c CA -2.661 53.613 56.329 -0.091 0.000 1.969 176 c CB 1.178 43.690 42.510 0.002 0.000 2.346 176 c HN 0.013 8.214 8.230 -0.049 0.000 0.525 177 K N 2.970 123.322 120.400 -0.080 0.000 2.357 177 K HA 0.075 4.393 4.320 -0.005 0.000 0.251 177 K C -1.248 175.370 176.600 0.031 0.000 1.069 177 K CA -1.103 55.169 56.287 -0.025 0.000 0.994 177 K CB 0.255 32.729 32.500 -0.043 0.000 1.411 177 K HN 0.297 8.324 8.250 -0.167 0.123 0.450 178 N N 5.366 124.118 118.700 0.087 0.000 2.463 178 N HA 0.082 5.076 4.740 0.222 -0.121 0.270 178 N C -0.647 174.915 175.510 0.087 0.000 1.205 178 N CA 0.125 53.260 53.050 0.143 0.000 0.974 178 N CB 2.355 40.932 38.487 0.150 0.000 1.197 178 N HN -0.074 8.348 8.380 0.070 0.000 0.504 179 I N -6.018 114.605 120.570 0.089 0.000 3.264 179 I HA 0.721 4.917 4.170 0.044 0.000 0.315 179 I C -1.530 174.613 176.117 0.044 0.000 1.154 179 I CA -3.437 57.897 61.300 0.056 0.000 0.962 179 I CB 0.025 38.056 38.000 0.053 0.000 1.265 179 I HN 0.399 8.581 8.210 0.117 0.099 0.463 180 P HA -0.209 4.335 4.420 0.017 -0.115 0.218 180 P C -0.890 176.419 177.300 0.016 0.000 1.147 180 P CA 2.313 65.425 63.100 0.020 0.000 0.827 180 P CB -0.018 31.691 31.700 0.016 0.000 0.778 181 G N -5.790 103.024 108.800 0.023 0.000 5.338 181 G HA2 0.091 4.052 3.960 0.002 0.000 0.198 181 G HA3 0.091 4.055 3.960 0.008 0.000 0.198 181 G C -2.110 172.806 174.900 0.027 0.000 0.708 181 G CA 0.014 45.122 45.100 0.013 0.000 0.626 181 G HN -0.405 7.854 8.290 0.033 0.051 0.419 182 D N -0.813 119.622 120.400 0.057 0.000 2.893 182 D HA 0.132 4.820 4.640 0.081 0.000 0.346 182 D C -2.538 173.912 176.300 0.250 0.000 1.402 182 D CA 0.025 54.096 54.000 0.117 0.000 0.815 182 D CB 2.566 43.434 40.800 0.113 0.000 1.403 182 D HN -0.579 7.827 8.370 0.061 0.000 0.484 183 F N -4.288 115.668 119.950 0.011 0.000 2.900 183 F HA 0.437 5.170 4.527 0.012 -0.199 0.321 183 F C -2.502 173.311 175.800 0.021 0.000 1.160 183 F CA -1.228 56.780 58.000 0.015 0.000 0.890 183 F CB 1.837 40.846 39.000 0.017 0.000 1.334 183 F HN 0.079 8.644 8.300 0.441 0.000 0.459 184 E N -0.473 119.390 120.200 -0.562 0.000 2.445 184 E HA 0.278 4.197 4.350 -0.717 0.000 0.273 184 E C -2.117 174.027 176.600 -0.761 0.000 0.961 184 E CA -1.604 54.406 56.400 -0.650 0.000 0.807 184 E CB 3.757 33.306 29.700 -0.252 0.000 1.362 184 E HN -0.061 8.024 8.360 -0.321 0.082 0.453 185 c N -1.562 116.754 118.600 -0.473 0.000 3.275 185 c HA 0.284 4.906 4.570 -0.246 -0.200 0.345 185 c C -0.375 173.612 174.090 -0.172 0.000 1.257 185 c CA -0.774 55.373 56.329 -0.304 0.000 1.203 185 c CB 1.985 44.315 42.510 -0.300 0.000 1.492 185 c HN 0.553 8.566 8.230 -0.361 0.000 0.484 186 E N 0.669 120.789 120.200 -0.133 0.000 2.418 186 E HA -0.065 4.225 4.350 -0.100 0.000 0.197 186 E C -0.252 176.300 176.600 -0.080 0.000 1.026 186 E CA 1.170 57.506 56.400 -0.105 0.000 0.862 186 E CB 0.198 29.831 29.700 -0.112 0.000 0.799 186 E HN 0.184 8.458 8.360 -0.143 0.000 0.518 187 c N 0.495 119.072 118.600 -0.039 0.000 2.662 187 c HA 0.109 4.691 4.570 0.021 0.000 0.420 187 c C -1.450 172.593 174.090 -0.078 0.000 1.314 187 c CA -0.962 55.384 56.329 0.029 0.000 1.963 187 c CB -1.089 41.547 42.510 0.211 0.000 2.686 187 c HN 0.070 8.205 8.230 -0.047 0.066 0.609 188 P HA -0.142 4.064 4.420 -0.357 0.000 0.267 188 P C -1.168 175.888 177.300 -0.406 0.000 1.175 188 P CA 1.108 63.847 63.100 -0.602 0.000 0.763 188 P CB 0.422 31.352 31.700 -1.283 0.000 0.795 189 E N 0.929 121.035 120.200 -0.156 0.000 3.600 189 E HA -0.419 3.965 4.350 0.057 0.000 0.319 189 E C 0.187 176.889 176.600 0.171 0.000 1.543 189 E CA 2.033 58.496 56.400 0.105 0.000 2.100 189 E CB -1.364 28.525 29.700 0.315 0.000 1.919 189 E HN 0.346 8.598 8.360 -0.180 0.000 0.446 190 G N -0.500 108.456 108.800 0.260 0.000 3.562 190 G HA2 -0.042 3.963 3.960 0.075 0.000 0.279 190 G HA3 -0.042 4.045 3.960 0.210 0.000 0.279 190 G C -0.355 174.743 174.900 0.330 0.000 1.314 190 G CA -0.595 44.631 45.100 0.209 0.000 1.189 190 G HN 0.258 8.725 8.290 0.295 0.000 0.562 191 Y N -0.189 120.169 120.300 0.097 0.000 2.702 191 Y HA -0.383 4.351 4.550 0.128 -0.107 0.336 191 Y C 0.188 176.205 175.900 0.195 0.000 1.235 191 Y CA 1.632 59.809 58.100 0.128 0.000 1.492 191 Y CB 0.201 38.723 38.460 0.103 0.000 1.308 191 Y HN 0.085 8.464 8.280 0.570 0.243 0.589 192 R N 1.127 121.805 120.500 0.296 0.000 2.404 192 R HA 0.067 4.724 4.340 0.433 -0.057 0.291 192 R C -1.640 174.834 176.300 0.290 0.000 1.025 192 R CA -0.754 55.526 56.100 0.300 0.000 0.991 192 R CB 2.297 32.692 30.300 0.158 0.000 1.053 192 R HN 0.214 8.536 8.270 0.156 0.042 0.479 193 Y N 2.970 123.368 120.300 0.164 0.000 2.562 193 Y HA 0.557 5.301 4.550 0.108 -0.130 0.343 193 Y C -2.051 173.900 175.900 0.085 0.000 1.025 193 Y CA -1.547 56.622 58.100 0.115 0.000 1.082 193 Y CB 4.347 42.870 38.460 0.106 0.000 1.264 193 Y HN 0.065 8.592 8.280 0.413 0.000 0.478 194 N N 0.933 119.343 118.700 -0.483 0.000 2.295 194 N HA 0.261 5.007 4.740 0.010 0.000 0.293 194 N C -0.701 174.660 175.510 -0.248 0.000 1.040 194 N CA -1.606 51.313 53.050 -0.217 0.000 0.840 194 N CB 3.151 41.529 38.487 -0.182 0.000 1.468 194 N HN -0.064 7.533 8.380 -1.304 0.000 0.478 195 L N 4.243 125.503 121.223 0.062 0.000 2.313 195 L HA -0.127 4.370 4.340 0.262 0.000 0.214 195 L C -0.324 176.567 176.870 0.034 0.000 1.119 195 L CA 2.327 57.247 54.840 0.133 0.000 0.809 195 L CB 0.194 42.341 42.059 0.146 0.000 0.933 195 L HN 0.438 8.724 8.230 0.093 0.000 0.449 196 K N -3.548 116.846 120.400 -0.011 0.000 2.057 196 K HA -0.206 4.115 4.320 0.000 0.000 0.206 196 K C 1.380 177.958 176.600 -0.038 0.000 1.050 196 K CA 2.661 58.938 56.287 -0.018 0.000 0.935 196 K CB -0.358 32.128 32.500 -0.023 0.000 0.715 196 K HN 0.134 8.336 8.250 -0.019 0.036 0.439 197 S N -3.813 111.834 115.700 -0.089 0.000 2.502 197 S HA 0.088 4.523 4.470 -0.058 0.000 0.215 197 S C -0.527 173.996 174.600 -0.129 0.000 1.009 197 S CA 0.234 58.373 58.200 -0.102 0.000 0.908 197 S CB 0.159 63.286 63.200 -0.122 0.000 0.801 197 S HN -0.080 8.157 8.310 -0.123 0.000 0.505 198 K N -3.908 116.377 120.400 -0.191 0.000 3.035 198 K HA -0.387 3.979 4.320 -0.074 -0.091 0.262 198 K C -0.717 175.740 176.600 -0.238 0.000 1.024 198 K CA 0.963 57.191 56.287 -0.098 0.000 0.748 198 K CB -3.189 29.391 32.500 0.134 0.000 1.247 198 K HN 0.147 8.048 8.250 -0.201 0.229 0.482 199 S N -3.244 112.077 115.700 -0.633 0.000 2.664 199 S HA 0.157 4.588 4.470 -0.065 0.000 0.304 199 S C -1.708 172.626 174.600 -0.443 0.000 1.099 199 S CA -1.266 56.735 58.200 -0.332 0.000 1.003 199 S CB 3.780 66.882 63.200 -0.163 0.000 1.092 199 S HN -0.740 7.107 8.310 -0.732 0.024 0.525 200 c N 2.043 120.672 118.600 0.047 0.000 2.303 200 c HA 0.262 5.037 4.570 0.342 0.000 0.326 200 c C -0.677 173.530 174.090 0.196 0.000 1.285 200 c CA -0.676 55.801 56.329 0.247 0.000 1.675 200 c CB 0.597 43.295 42.510 0.313 0.000 2.289 200 c HN 0.506 8.787 8.230 0.085 0.000 0.512 201 E N 5.571 125.903 120.200 0.220 0.000 2.343 201 E HA 0.269 4.740 4.350 0.202 0.000 0.278 201 E C -1.864 174.737 176.600 0.003 0.000 0.910 201 E CA -1.500 54.986 56.400 0.142 0.000 0.757 201 E CB 4.706 34.420 29.700 0.024 0.000 1.218 201 E HN 0.656 9.163 8.360 0.244 0.000 0.435 202 D N 0.527 120.668 120.400 -0.432 0.000 2.622 202 D HA -0.273 2.888 4.640 -2.466 0.000 0.227 202 D C -1.099 174.965 176.300 -0.395 0.000 1.159 202 D CA 1.140 54.489 54.000 -1.085 0.000 0.865 202 D CB 0.593 40.905 40.800 -0.813 0.000 1.207 202 D HN 0.101 8.321 8.370 -0.250 0.000 0.492 203 I N -1.191 119.201 120.570 -0.297 0.000 3.021 203 I HA -0.022 4.134 4.170 -0.024 0.000 0.303 203 I C -0.077 175.985 176.117 -0.091 0.000 1.044 203 I CA 0.033 61.291 61.300 -0.071 0.000 1.266 203 I CB 1.510 39.552 38.000 0.069 0.000 1.447 203 I HN -0.049 7.901 8.210 -0.432 0.000 0.593 204 D N 5.096 125.450 120.400 -0.077 0.000 3.139 204 D HA 0.145 4.727 4.640 -0.096 0.000 0.268 204 D C -0.376 175.833 176.300 -0.152 0.000 1.322 204 D CA -0.744 53.194 54.000 -0.102 0.000 0.940 204 D CB -1.551 39.194 40.800 -0.092 0.000 1.050 204 D HN 0.368 8.703 8.370 -0.058 0.000 0.503 205 E N -0.906 119.182 120.200 -0.187 0.000 2.187 205 E HA -0.458 3.735 4.350 -0.263 0.000 0.199 205 E C 0.985 177.258 176.600 -0.545 0.000 1.004 205 E CA 3.579 59.751 56.400 -0.380 0.000 0.813 205 E CB -0.402 28.993 29.700 -0.509 0.000 0.736 205 E HN -0.345 7.875 8.360 -0.122 0.067 0.468 206 c N -5.749 112.609 118.600 -0.404 0.000 2.512 206 c HA 0.051 4.384 4.570 -0.396 0.000 0.276 206 c C 1.861 175.839 174.090 -0.186 0.000 1.368 206 c CA 0.431 56.578 56.329 -0.304 0.000 1.755 206 c CB -1.561 40.850 42.510 -0.166 0.000 2.008 206 c HN 0.193 8.217 8.230 -0.285 0.034 0.511 207 S N 1.587 117.194 115.700 -0.155 0.000 2.440 207 S HA -0.258 4.154 4.470 -0.098 0.000 0.238 207 S C 1.242 175.771 174.600 -0.118 0.000 1.010 207 S CA 2.836 60.967 58.200 -0.116 0.000 0.972 207 S CB -0.108 63.031 63.200 -0.102 0.000 0.774 207 S HN -0.300 7.807 8.310 -0.162 0.107 0.501 208 E N -0.548 119.565 120.200 -0.146 0.000 2.011 208 E HA -0.056 4.226 4.350 -0.113 0.000 0.191 208 E C 0.011 176.546 176.600 -0.109 0.000 0.980 208 E CA 1.718 58.041 56.400 -0.129 0.000 0.814 208 E CB 1.147 30.760 29.700 -0.144 0.000 0.775 208 E HN -0.648 7.567 8.360 -0.179 0.037 0.454 209 N N -3.461 115.164 118.700 -0.125 0.000 3.884 209 N HA -0.071 4.619 4.740 -0.084 0.000 0.110 209 N C -1.436 174.021 175.510 -0.089 0.000 0.959 209 N CA 1.091 54.087 53.050 -0.090 0.000 2.629 209 N CB -1.087 37.362 38.487 -0.062 0.000 1.472 209 N HN -0.241 8.038 8.380 -0.168 0.000 0.776 210 M N -2.310 117.213 119.600 -0.128 0.000 2.532 210 M HA 0.300 4.760 4.480 -0.033 0.000 0.244 210 M C -0.654 175.647 176.300 0.003 0.000 1.390 210 M CA -0.561 54.685 55.300 -0.090 0.000 1.132 210 M CB 0.676 33.109 32.600 -0.277 0.000 1.466 210 M HN 0.032 8.225 8.290 -0.163 0.000 0.550 211 c N -0.153 118.433 118.600 -0.023 0.000 2.396 211 c HA 0.237 4.867 4.570 0.100 0.000 0.359 211 c C 0.390 174.484 174.090 0.007 0.000 1.307 211 c CA -0.984 55.366 56.329 0.035 0.000 2.392 211 c CB 1.171 43.700 42.510 0.030 0.000 2.245 211 c HN -0.290 7.885 8.230 -0.092 0.000 0.615 212 A N 0.233 123.062 122.820 0.015 0.000 2.353 212 A HA -0.102 4.229 4.320 0.019 0.000 0.218 212 A C 0.545 178.109 177.584 -0.033 0.000 1.760 212 A CA 2.116 54.162 52.037 0.014 0.000 0.638 212 A CB 0.331 19.370 19.000 0.065 0.000 1.280 212 A HN 0.373 8.542 8.150 0.030 0.000 0.511 213 Q N -3.361 116.395 119.800 -0.072 0.000 2.423 213 Q HA 0.109 4.386 4.340 -0.105 0.000 0.231 213 Q C -0.614 175.233 176.000 -0.256 0.000 0.894 213 Q CA 0.410 56.129 55.803 -0.140 0.000 0.938 213 Q CB 2.108 30.752 28.738 -0.156 0.000 1.079 213 Q HN 0.077 8.316 8.270 -0.052 0.000 0.552 214 L N -0.527 120.445 121.223 -0.418 0.000 2.385 214 L HA 0.279 4.302 4.340 -0.528 0.000 0.273 214 L C -1.882 174.638 176.870 -0.582 0.000 0.990 214 L CA -1.203 53.161 54.840 -0.793 0.000 0.821 214 L CB 2.986 43.902 42.059 -1.905 0.000 1.279 214 L HN -0.583 7.445 8.230 -0.338 0.000 0.412 215 c N 2.856 121.311 118.600 -0.241 0.000 2.647 215 c HA 0.582 5.382 4.570 0.121 -0.158 0.273 215 c C 0.053 174.280 174.090 0.228 0.000 1.088 215 c CA -2.448 53.910 56.329 0.048 0.000 1.529 215 c CB -0.415 42.098 42.510 0.004 0.000 1.810 215 c HN 0.591 8.692 8.230 -0.216 0.000 0.422 216 V N 4.785 124.997 119.914 0.495 0.000 2.341 216 V HA -0.231 4.074 4.120 0.308 0.000 0.248 216 V C -1.127 175.109 176.094 0.236 0.000 1.107 216 V CA 0.616 63.138 62.300 0.369 0.000 1.069 216 V CB -0.241 31.748 31.823 0.277 0.000 1.177 216 V HN 0.130 8.746 8.190 0.709 0.000 0.492 217 N N 7.953 126.745 118.700 0.154 0.000 2.415 217 N HA -0.056 4.785 4.740 0.053 -0.069 0.250 217 N C -0.984 174.556 175.510 0.049 0.000 1.127 217 N CA -0.888 52.203 53.050 0.068 0.000 0.945 217 N CB 0.028 38.537 38.487 0.037 0.000 1.196 217 N HN -0.481 7.969 8.380 0.144 0.016 0.499 218 Y N 2.538 122.887 120.300 0.082 0.000 2.326 218 Y HA 0.263 4.832 4.550 0.031 0.000 0.324 218 Y C -1.744 174.168 175.900 0.021 0.000 1.291 218 Y CA -3.388 54.737 58.100 0.041 0.000 1.348 218 Y CB -1.118 37.362 38.460 0.034 0.000 1.294 218 Y HN -0.583 7.380 8.280 -0.528 0.000 0.525 219 P HA -0.302 4.058 4.420 -0.101 0.000 0.247 219 P C -0.578 176.838 177.300 0.193 0.000 1.147 219 P CA 1.021 64.180 63.100 0.098 0.000 0.964 219 P CB -1.495 30.313 31.700 0.180 0.000 0.944 220 G N 4.999 113.782 108.800 -0.029 0.000 4.024 220 G HA2 -0.245 3.913 3.960 0.330 0.000 0.206 220 G HA3 -0.245 3.984 3.960 0.449 0.000 0.206 220 G C -1.313 173.626 174.900 0.065 0.000 1.608 220 G CA -0.211 45.029 45.100 0.234 0.000 1.221 220 G HN -0.103 8.027 8.290 -0.267 0.000 0.623 221 G N 4.264 113.018 108.800 -0.077 0.000 2.428 221 G HA2 0.418 4.335 3.960 -0.186 0.000 0.320 221 G HA3 0.418 4.213 3.960 -0.275 0.000 0.320 221 G C -0.716 173.475 174.900 -1.182 0.000 1.098 221 G CA -1.483 43.363 45.100 -0.424 0.000 0.984 221 G HN -0.472 7.895 8.290 0.128 0.000 0.444 222 Y N 4.765 124.709 120.300 -0.593 0.000 2.279 222 Y HA -0.099 4.153 4.550 -0.572 -0.045 0.350 222 Y C -1.671 173.997 175.900 -0.388 0.000 1.288 222 Y CA -1.356 56.450 58.100 -0.491 0.000 1.547 222 Y CB 0.562 38.900 38.460 -0.204 0.000 1.381 222 Y HN 0.579 9.191 8.280 0.049 -0.303 0.630 223 T N -0.053 114.495 114.554 -0.009 0.000 2.993 223 T HA 0.243 4.553 4.350 -0.066 0.000 0.312 223 T C -1.911 172.965 174.700 0.292 0.000 1.115 223 T CA -0.744 61.414 62.100 0.097 0.000 1.027 223 T CB 2.648 71.656 68.868 0.233 0.000 1.116 223 T HN -0.706 7.556 8.240 0.187 0.090 0.464 224 c N 7.086 125.842 118.600 0.260 0.000 2.291 224 c HA 0.658 5.535 4.570 0.237 -0.164 0.322 224 c C -1.132 173.124 174.090 0.277 0.000 1.205 224 c CA -0.941 55.540 56.329 0.253 0.000 1.495 224 c CB -0.343 42.290 42.510 0.206 0.000 2.127 224 c HN 0.397 8.731 8.230 0.173 0.000 0.452 225 Y N -0.382 119.977 120.300 0.098 0.000 3.052 225 Y HA 0.398 5.017 4.550 0.115 0.000 0.361 225 Y C -0.331 175.635 175.900 0.111 0.000 1.255 225 Y CA -1.701 56.460 58.100 0.103 0.000 1.111 225 Y CB 0.391 38.901 38.460 0.084 0.000 1.361 225 Y HN 0.204 8.544 8.280 0.259 0.096 0.810 226 c N -2.323 116.301 118.600 0.040 0.000 3.301 226 c HA 0.006 4.512 4.570 -0.254 -0.089 0.172 226 c C -1.654 172.283 174.090 -0.255 0.000 2.629 226 c CA 0.356 56.608 56.329 -0.130 0.000 0.959 226 c CB 1.827 44.450 42.510 0.188 0.000 1.292 226 c HN 0.021 8.461 8.230 0.350 0.000 0.693 227 D N 1.618 121.848 120.400 -0.283 0.000 2.916 227 D HA -0.270 4.186 4.640 -0.524 -0.131 0.209 227 D C -0.644 175.505 176.300 -0.253 0.000 1.255 227 D CA 1.202 55.034 54.000 -0.280 0.000 0.627 227 D CB -1.160 39.659 40.800 0.030 0.000 0.959 227 D HN -0.038 8.245 8.370 -0.146 0.000 0.393 228 G N -0.258 108.304 108.800 -0.397 0.000 3.054 228 G HA2 -0.079 3.783 3.960 -0.164 0.000 0.201 228 G HA3 -0.079 3.741 3.960 -0.234 0.000 0.201 228 G C -0.752 174.012 174.900 -0.227 0.000 1.694 228 G CA -0.590 44.361 45.100 -0.247 0.000 0.742 228 G HN -0.293 7.606 8.290 -0.655 -0.003 0.790 229 K N 0.463 120.748 120.400 -0.192 0.000 2.034 229 K HA -0.319 3.946 4.320 -0.092 0.000 0.214 229 K C 1.923 178.447 176.600 -0.127 0.000 1.051 229 K CA 1.953 58.165 56.287 -0.125 0.000 0.931 229 K CB -0.654 31.795 32.500 -0.085 0.000 0.715 229 K HN 0.003 8.140 8.250 -0.188 0.000 0.446 230 K N -1.720 118.559 120.400 -0.201 0.000 2.116 230 K HA -0.040 4.282 4.320 0.003 0.000 0.203 230 K C 0.114 176.626 176.600 -0.147 0.000 1.052 230 K CA 0.494 56.721 56.287 -0.101 0.000 0.952 230 K CB 0.168 32.743 32.500 0.124 0.000 0.729 230 K HN -0.234 7.839 8.250 -0.296 0.000 0.446 231 G N -0.574 107.992 108.800 -0.390 0.000 2.689 231 G HA2 -0.238 3.574 3.960 -0.246 0.000 0.273 231 G HA3 -0.238 3.664 3.960 -0.096 0.000 0.273 231 G C -1.622 173.238 174.900 -0.067 0.000 1.062 231 G CA 0.325 45.292 45.100 -0.221 0.000 1.279 231 G HN -0.397 7.518 8.290 -0.618 0.005 0.547 232 F N -1.412 118.559 119.950 0.036 0.000 3.309 232 F HA 0.330 4.876 4.527 0.032 0.000 0.220 232 F C -2.146 173.688 175.800 0.057 0.000 1.538 232 F CA -1.426 56.597 58.000 0.038 0.000 0.995 232 F CB 1.323 40.341 39.000 0.030 0.000 1.917 232 F HN -0.550 7.389 8.300 -0.602 0.000 0.291 233 K N -2.446 118.324 120.400 0.616 0.000 2.367 233 K HA 0.345 4.836 4.320 0.285 0.000 0.272 233 K C -2.245 174.578 176.600 0.370 0.000 1.046 233 K CA -1.337 55.162 56.287 0.353 0.000 0.895 233 K CB 4.843 37.460 32.500 0.195 0.000 1.512 233 K HN -0.008 8.751 8.250 0.847 0.000 0.433 234 L N -0.509 120.861 121.223 0.245 0.000 2.280 234 L HA 0.270 4.755 4.340 0.242 0.000 0.287 234 L C -1.314 175.628 176.870 0.120 0.000 1.023 234 L CA -1.431 53.537 54.840 0.213 0.000 0.819 234 L CB 1.394 43.598 42.059 0.242 0.000 1.212 234 L HN 0.065 8.412 8.230 0.194 0.000 0.420 235 A N 6.235 129.106 122.820 0.085 0.000 2.325 235 A HA -0.145 4.194 4.320 0.030 0.000 0.283 235 A C 0.283 177.894 177.584 0.046 0.000 1.211 235 A CA 1.086 53.149 52.037 0.043 0.000 0.850 235 A CB 0.593 19.606 19.000 0.021 0.000 1.122 235 A HN -0.273 7.931 8.150 0.091 0.000 0.515 236 Q N -2.227 117.590 119.800 0.029 0.000 2.280 236 Q HA -0.071 4.286 4.340 0.029 0.000 0.202 236 Q C -0.052 175.963 176.000 0.025 0.000 0.903 236 Q CA 1.463 57.281 55.803 0.025 0.000 0.948 236 Q CB -0.156 28.591 28.738 0.015 0.000 1.058 236 Q HN 0.521 8.803 8.270 0.020 0.000 0.493 237 D N -1.408 119.010 120.400 0.031 0.000 2.271 237 D HA -0.096 4.557 4.640 0.021 0.000 0.206 237 D C -0.177 176.143 176.300 0.033 0.000 0.967 237 D CA 0.630 54.647 54.000 0.029 0.000 0.867 237 D CB -0.155 40.663 40.800 0.030 0.000 0.960 237 D HN 0.000 8.301 8.370 0.036 0.090 0.509 238 Q N -1.966 117.865 119.800 0.050 0.000 2.493 238 Q HA -0.340 4.052 4.340 0.086 0.000 0.278 238 Q C -1.099 174.932 176.000 0.051 0.000 1.216 238 Q CA 1.408 57.245 55.803 0.057 0.000 0.875 238 Q CB -0.886 27.871 28.738 0.032 0.000 1.262 238 Q HN -0.008 8.298 8.270 0.059 0.000 0.468 239 K N -7.103 113.345 120.400 0.080 0.000 2.948 239 K HA 0.085 4.487 4.320 0.136 0.000 0.182 239 K C -1.891 174.773 176.600 0.107 0.000 1.750 239 K CA 0.374 56.723 56.287 0.103 0.000 1.390 239 K CB 0.733 33.283 32.500 0.083 0.000 1.986 239 K HN -0.063 8.237 8.250 0.083 0.000 0.628 240 S N 0.355 116.105 115.700 0.084 0.000 2.722 240 S HA 0.246 4.765 4.470 0.081 0.000 0.292 240 S C -0.972 173.686 174.600 0.096 0.000 1.135 240 S CA -0.461 57.785 58.200 0.076 0.000 1.003 240 S CB 1.633 64.859 63.200 0.044 0.000 1.067 240 S HN -0.279 8.074 8.310 0.071 0.000 0.546 241 c N -1.423 117.238 118.600 0.101 0.000 2.634 241 c HA 0.255 4.991 4.570 0.154 -0.074 0.313 241 c C -1.597 172.452 174.090 -0.067 0.000 1.198 241 c CA -2.682 53.736 56.329 0.149 0.000 1.605 241 c CB 3.181 45.927 42.510 0.393 0.000 2.196 241 c HN 0.369 8.649 8.230 0.084 0.000 0.486 242 E N -0.039 120.070 120.200 -0.152 0.000 2.383 242 E HA 0.199 4.177 4.350 -0.620 0.000 0.275 242 E C -1.919 174.430 176.600 -0.420 0.000 0.918 242 E CA -1.380 54.786 56.400 -0.390 0.000 0.764 242 E CB 3.916 33.511 29.700 -0.174 0.000 1.252 242 E HN 0.143 8.519 8.360 0.026 0.000 0.449 243 V N 1.245 120.839 119.914 -0.534 0.000 2.904 243 V HA 0.098 4.254 4.120 0.061 0.000 0.305 243 V C -1.343 174.725 176.094 -0.043 0.000 1.067 243 V CA -0.861 61.331 62.300 -0.180 0.000 1.044 243 V CB 1.019 32.764 31.823 -0.129 0.000 1.050 243 V HN 0.242 8.080 8.190 -0.586 0.000 0.475 244 V N 3.849 123.789 119.914 0.042 0.000 2.891 244 V HA 0.248 4.372 4.120 0.007 0.000 0.304 244 V C -0.939 175.180 176.094 0.043 0.000 1.171 244 V CA -0.677 61.642 62.300 0.030 0.000 0.943 244 V CB 1.896 33.740 31.823 0.035 0.000 1.037 244 V HN -0.246 8.005 8.190 0.102 0.000 0.427 245 S N 0.000 115.716 115.700 0.027 0.000 2.498 245 S HA 0.000 4.492 4.470 0.036 0.000 0.327 245 S CA 0.000 58.216 58.200 0.027 0.000 1.107 245 S CB 0.000 63.212 63.200 0.020 0.000 0.593 245 S HN 0.000 8.320 8.310 0.017 0.000 0.517