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 3gjo_1_D DATA FIRST_RESID 192 DATA SEQUENCE EAAELMQQVN VLKLTVEDLE KERDFYFGKL RNIELICQEN XXXXDPVLQR DATA SEQUENCE IVDILYAT 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.600 176.600 -0.000 0.000 1.382 192 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 192 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 193 A N 1.015 123.835 122.820 -0.000 0.000 1.929 193 A HA 0.159 4.542 4.320 0.105 0.000 0.216 193 A C 2.146 179.729 177.584 -0.000 0.000 1.176 193 A CA 2.182 54.218 52.037 -0.000 0.000 0.628 193 A CB -0.834 18.166 19.000 -0.000 0.000 0.816 193 A HN 0.478 nan 8.150 nan 0.000 0.444 194 A N 1.192 124.011 122.820 -0.000 0.000 1.927 194 A HA -0.292 4.091 4.320 0.105 0.000 0.220 194 A C 1.973 179.557 177.584 -0.001 0.000 1.185 194 A CA 2.085 54.122 52.037 -0.001 0.000 0.639 194 A CB -0.725 18.275 19.000 -0.001 0.000 0.820 194 A HN 0.799 nan 8.150 nan 0.000 0.451 195 E N -0.408 119.792 120.200 -0.000 0.000 2.112 195 E HA -0.045 4.368 4.350 0.105 0.000 0.190 195 E C 1.884 178.484 176.600 -0.000 0.000 0.979 195 E CA 0.992 57.392 56.400 -0.000 0.000 0.814 195 E CB -0.439 29.261 29.700 -0.000 0.000 0.762 195 E HN 0.569 nan 8.360 nan 0.000 0.460 196 L N 0.075 121.298 121.223 -0.000 0.000 2.156 196 L HA -0.076 4.327 4.340 0.105 0.000 0.208 196 L C 2.620 179.490 176.870 -0.000 0.000 1.095 196 L CA 0.697 55.537 54.840 -0.000 0.000 0.770 196 L CB -0.239 41.820 42.059 -0.000 0.000 0.914 196 L HN 0.163 nan 8.230 nan 0.000 0.439 197 M N -0.299 119.301 119.600 -0.000 0.000 2.213 197 M HA -0.211 4.332 4.480 0.105 0.000 0.263 197 M C 2.181 178.480 176.300 -0.001 0.000 1.062 197 M CA 1.621 56.921 55.300 -0.001 0.000 1.105 197 M CB -0.344 32.256 32.600 -0.001 0.000 1.385 197 M HN 0.109 nan 8.290 nan 0.000 0.417 198 Q N 0.181 119.981 119.800 -0.001 0.000 2.030 198 Q HA -0.202 4.201 4.340 0.105 0.000 0.204 198 Q C 1.983 177.983 176.000 -0.001 0.000 0.986 198 Q CA 2.191 57.994 55.803 -0.001 0.000 0.843 198 Q CB -0.417 28.321 28.738 -0.001 0.000 0.904 198 Q HN 0.667 nan 8.270 nan 0.000 0.420 199 Q N -0.839 118.961 119.800 -0.000 0.000 2.096 199 Q HA -0.147 4.256 4.340 0.105 0.000 0.204 199 Q C 2.138 178.138 176.000 -0.000 0.000 0.982 199 Q CA 1.836 57.639 55.803 0.000 0.000 0.850 199 Q CB -0.181 28.557 28.738 0.000 0.000 0.901 199 Q HN 0.300 nan 8.270 nan 0.000 0.422 200 V N 1.897 121.810 119.914 -0.000 0.000 2.287 200 V HA -0.282 3.901 4.120 0.105 0.000 0.248 200 V C 1.850 177.944 176.094 -0.001 0.000 1.053 200 V CA 1.924 64.224 62.300 -0.000 0.000 1.027 200 V CB -0.733 31.090 31.823 -0.001 0.000 0.646 200 V HN 0.357 nan 8.190 nan 0.000 0.447 201 N N 0.380 119.079 118.700 -0.001 0.000 2.036 201 N HA -0.165 4.638 4.740 0.105 0.000 0.195 201 N C 1.749 177.258 175.510 -0.001 0.000 1.037 201 N CA 1.722 54.772 53.050 -0.001 0.000 0.855 201 N CB -0.800 37.686 38.487 -0.001 0.000 1.033 201 N HN 0.369 nan 8.380 nan 0.000 0.423 202 V N 1.433 121.347 119.914 -0.001 0.000 2.307 202 V HA -0.149 4.034 4.120 0.105 0.000 0.245 202 V C 2.412 178.505 176.094 -0.001 0.000 1.045 202 V CA 1.172 63.472 62.300 -0.001 0.000 1.024 202 V CB -0.598 31.224 31.823 -0.001 0.000 0.651 202 V HN 0.238 nan 8.190 nan 0.000 0.449 203 L N -0.508 120.715 121.223 0.000 0.000 2.079 203 L HA -0.217 4.186 4.340 0.105 0.000 0.210 203 L C 2.612 179.483 176.870 0.000 0.000 1.081 203 L CA 1.675 56.515 54.840 0.001 0.000 0.752 203 L CB -0.581 41.478 42.059 0.001 0.000 0.896 203 L HN 0.302 nan 8.230 nan 0.000 0.433 204 K N -0.061 120.339 120.400 -0.000 0.000 2.148 204 K HA -0.102 4.281 4.320 0.105 0.000 0.204 204 K C 2.066 178.665 176.600 -0.002 0.000 1.050 204 K CA 1.001 57.287 56.287 -0.001 0.000 0.942 204 K CB -0.060 32.439 32.500 -0.001 0.000 0.724 204 K HN 0.303 nan 8.250 nan 0.000 0.446 205 L N 0.392 121.614 121.223 -0.002 0.000 2.093 205 L HA -0.137 4.266 4.340 0.105 0.000 0.208 205 L C 2.284 179.152 176.870 -0.003 0.000 1.085 205 L CA 1.092 55.930 54.840 -0.004 0.000 0.755 205 L CB -0.789 41.267 42.059 -0.005 0.000 0.904 205 L HN 0.183 nan 8.230 nan 0.000 0.435 206 T N -0.219 114.335 114.554 -0.001 0.000 2.674 206 T HA -0.159 4.254 4.350 0.105 0.000 0.265 206 T C 2.071 176.773 174.700 0.003 0.000 1.039 206 T CA 1.333 63.434 62.100 0.001 0.000 1.150 206 T CB -0.324 68.546 68.868 0.003 0.000 0.864 206 T HN 0.040 nan 8.240 nan 0.000 0.427 207 V N 1.519 121.435 119.914 0.003 0.000 2.324 207 V HA -0.198 3.985 4.120 0.105 0.000 0.250 207 V C 2.657 178.753 176.094 0.003 0.000 1.060 207 V CA 2.058 64.360 62.300 0.004 0.000 1.042 207 V CB -0.623 31.202 31.823 0.002 0.000 0.650 207 V HN 0.420 nan 8.190 nan 0.000 0.450 208 E N 0.408 120.608 120.200 -0.000 0.000 2.072 208 E HA -0.204 4.209 4.350 0.105 0.000 0.191 208 E C 1.798 178.395 176.600 -0.004 0.000 0.985 208 E CA 1.581 57.980 56.400 -0.002 0.000 0.801 208 E CB -0.352 29.345 29.700 -0.004 0.000 0.750 208 E HN 0.608 nan 8.360 nan 0.000 0.452 209 D N -0.120 120.277 120.400 -0.006 0.000 2.117 209 D HA -0.131 4.572 4.640 0.105 0.000 0.197 209 D C 2.021 178.319 176.300 -0.004 0.000 0.987 209 D CA 0.899 54.891 54.000 -0.013 0.000 0.829 209 D CB -0.225 40.567 40.800 -0.013 0.000 0.961 209 D HN 0.255 nan 8.370 nan 0.000 0.460 210 L N 0.720 121.948 121.223 0.008 0.000 2.093 210 L HA -0.125 4.278 4.340 0.105 0.000 0.208 210 L C 2.304 179.193 176.870 0.031 0.000 1.085 210 L CA 1.008 55.863 54.840 0.025 0.000 0.755 210 L CB -0.354 41.722 42.059 0.028 0.000 0.904 210 L HN 0.021 nan 8.230 nan 0.000 0.435 211 E N 0.185 120.396 120.200 0.019 0.000 2.118 211 E HA -0.286 4.127 4.350 0.105 0.000 0.195 211 E C 2.112 178.730 176.600 0.029 0.000 0.992 211 E CA 1.298 57.710 56.400 0.020 0.000 0.804 211 E CB 0.031 29.736 29.700 0.010 0.000 0.741 211 E HN 0.228 nan 8.360 nan 0.000 0.458 212 K N 1.042 121.450 120.400 0.013 0.000 2.097 212 K HA -0.145 4.238 4.320 0.105 0.000 0.205 212 K C 1.776 178.381 176.600 0.008 0.000 1.050 212 K CA 1.237 57.527 56.287 0.005 0.000 0.938 212 K CB 0.141 32.623 32.500 -0.031 0.000 0.718 212 K HN 0.082 nan 8.250 nan 0.000 0.442 213 E N -0.266 119.932 120.200 -0.004 0.000 2.047 213 E HA -0.167 4.246 4.350 0.105 0.000 0.191 213 E C 2.058 178.702 176.600 0.072 0.000 0.987 213 E CA 0.703 57.095 56.400 -0.014 0.000 0.799 213 E CB -0.107 29.613 29.700 0.032 0.000 0.752 213 E HN 0.129 nan 8.360 nan 0.000 0.449 214 R N 1.345 121.919 120.500 0.125 0.000 2.091 214 R HA -0.192 4.212 4.340 0.105 0.000 0.238 214 R C 1.240 177.659 176.300 0.198 0.000 1.136 214 R CA 1.764 57.972 56.100 0.180 0.000 0.959 214 R CB -0.312 30.054 30.300 0.109 0.000 0.856 214 R HN 0.161 nan 8.270 nan 0.000 0.437 215 D N -0.073 120.417 120.400 0.149 0.000 2.144 215 D HA -0.155 4.548 4.640 0.105 0.000 0.200 215 D C 1.638 178.055 176.300 0.195 0.000 0.978 215 D CA 0.847 54.958 54.000 0.186 0.000 0.833 215 D CB -0.495 40.383 40.800 0.129 0.000 0.961 215 D HN 0.167 nan 8.370 nan 0.000 0.470 216 F N 0.910 120.823 119.950 -0.062 0.000 2.065 216 F HA -0.301 4.280 4.527 0.091 0.000 0.298 216 F C 1.986 177.716 175.800 -0.117 0.000 1.112 216 F CA 1.511 59.408 58.000 -0.171 0.000 1.212 216 F CB -0.494 38.286 39.000 -0.368 0.000 0.975 216 F HN -0.054 nan 8.300 nan 0.000 0.476 217 Y N -1.457 118.858 120.300 0.026 0.000 2.243 217 Y HA -0.097 4.517 4.550 0.108 0.000 0.293 217 Y C 2.296 178.184 175.900 -0.020 0.000 1.124 217 Y CA 1.048 59.099 58.100 -0.082 0.000 1.159 217 Y CB -1.503 36.981 38.460 0.039 0.000 1.008 217 Y HN 0.160 nan 8.280 nan 0.000 0.527 218 F N 0.708 120.724 119.950 0.110 0.000 2.095 218 F HA -0.150 4.388 4.527 0.018 0.000 0.298 218 F C 2.405 178.208 175.800 0.004 0.000 1.104 218 F CA 1.740 59.771 58.000 0.053 0.000 1.232 218 F CB -0.845 38.189 39.000 0.056 0.000 0.987 218 F HN 0.035 nan 8.300 nan 0.000 0.475 219 G N 0.078 108.855 108.800 -0.038 0.000 2.469 219 G HA2 -0.313 3.710 3.960 0.105 0.000 0.219 219 G HA3 -0.313 3.710 3.960 0.105 0.000 0.219 219 G C 1.802 176.573 174.900 -0.215 0.000 1.150 219 G CA 1.095 46.114 45.100 -0.135 0.000 0.763 219 G HN 0.358 nan 8.290 nan 0.000 0.561 220 K N -0.115 120.149 120.400 -0.227 0.000 2.009 220 K HA 0.020 4.403 4.320 0.105 0.000 0.210 220 K C 2.560 179.039 176.600 -0.203 0.000 1.049 220 K CA 1.067 57.227 56.287 -0.211 0.000 0.929 220 K CB -0.420 31.954 32.500 -0.210 0.000 0.714 220 K HN 0.269 nan 8.250 nan 0.000 0.440 221 L N 0.708 121.796 121.223 -0.226 0.000 2.021 221 L HA -0.272 4.132 4.340 0.105 0.000 0.215 221 L C 2.586 179.268 176.870 -0.313 0.000 1.074 221 L CA 1.522 56.208 54.840 -0.257 0.000 0.760 221 L CB -0.509 41.392 42.059 -0.263 0.000 0.889 221 L HN 0.210 nan 8.230 nan 0.000 0.433 222 R N -0.368 119.863 120.500 -0.448 0.000 2.120 222 R HA -0.117 4.287 4.340 0.105 0.000 0.234 222 R C 2.089 178.273 176.300 -0.193 0.000 1.123 222 R CA 1.139 57.029 56.100 -0.350 0.000 0.975 222 R CB -0.287 29.776 30.300 -0.393 0.000 0.866 222 R HN 0.488 nan 8.270 nan 0.000 0.446 223 N N 0.468 119.063 118.700 -0.175 0.000 2.250 223 N HA -0.045 4.758 4.740 0.105 0.000 0.181 223 N C 1.818 177.265 175.510 -0.106 0.000 1.017 223 N CA 0.929 53.909 53.050 -0.117 0.000 0.866 223 N CB 0.123 38.547 38.487 -0.105 0.000 0.985 223 N HN 0.200 nan 8.380 nan 0.000 0.429 224 I N 1.372 121.867 120.570 -0.127 0.000 2.353 224 I HA -0.192 4.041 4.170 0.105 0.000 0.248 224 I C 2.514 178.558 176.117 -0.122 0.000 1.119 224 I CA 0.869 62.099 61.300 -0.116 0.000 1.417 224 I CB -0.142 37.783 38.000 -0.125 0.000 1.078 224 I HN 0.174 nan 8.210 nan 0.000 0.421 225 E N 1.514 121.629 120.200 -0.143 0.000 2.077 225 E HA -0.236 4.177 4.350 0.105 0.000 0.193 225 E C 2.373 178.930 176.600 -0.072 0.000 0.989 225 E CA 1.254 57.578 56.400 -0.127 0.000 0.800 225 E CB -0.045 29.588 29.700 -0.112 0.000 0.746 225 E HN 0.430 nan 8.360 nan 0.000 0.452 226 L N 0.681 121.866 121.223 -0.064 0.000 2.042 226 L HA -0.221 4.182 4.340 0.105 0.000 0.210 226 L C 2.528 179.376 176.870 -0.037 0.000 1.076 226 L CA 0.618 55.434 54.840 -0.039 0.000 0.749 226 L CB -0.321 41.714 42.059 -0.040 0.000 0.893 226 L HN 0.316 nan 8.230 nan 0.000 0.432 227 I N -0.620 119.921 120.570 -0.049 0.000 2.179 227 I HA -0.330 3.903 4.170 0.105 0.000 0.242 227 I C 2.670 178.763 176.117 -0.040 0.000 1.088 227 I CA 1.349 62.623 61.300 -0.043 0.000 1.357 227 I CB -1.287 36.684 38.000 -0.049 0.000 1.051 227 I HN 0.402 nan 8.210 nan 0.000 0.409 228 C N 0.153 119.422 119.300 -0.053 0.000 2.429 228 C HA -0.163 4.360 4.460 0.105 0.000 0.277 228 C C 2.800 177.775 174.990 -0.025 0.000 1.262 228 C CA 0.560 59.548 59.018 -0.049 0.000 1.733 228 C CB -1.116 26.575 27.740 -0.080 0.000 2.010 228 C HN 0.536 nan 8.230 nan 0.000 0.483 229 Q N 0.301 120.092 119.800 -0.016 0.000 2.224 229 Q HA -0.202 4.201 4.340 0.105 0.000 0.203 229 Q C 1.953 177.952 176.000 -0.001 0.000 0.970 229 Q CA 1.123 56.928 55.803 0.004 0.000 0.865 229 Q CB -0.235 28.513 28.738 0.016 0.000 0.922 229 Q HN 0.696 nan 8.270 nan 0.000 0.445 230 E N 0.256 120.451 120.200 -0.009 0.000 2.401 230 E HA -0.091 4.322 4.350 0.105 0.000 0.199 230 E C -0.107 176.489 176.600 -0.008 0.000 1.023 230 E CA 0.380 56.775 56.400 -0.009 0.000 0.859 230 E CB 0.346 30.038 29.700 -0.014 0.000 0.780 230 E HN 0.276 nan 8.360 nan 0.000 0.523 237 P HA -0.035 nan 4.420 nan 0.000 0.223 237 P C 1.181 178.473 177.300 -0.013 0.000 1.151 237 P CA 0.376 63.471 63.100 -0.009 0.000 0.787 237 P CB 0.308 32.004 31.700 -0.007 0.000 0.788 238 V N -0.851 119.054 119.914 -0.016 0.000 2.535 238 V HA -0.110 4.073 4.120 0.105 0.000 0.246 238 V C 2.230 178.308 176.094 -0.027 0.000 1.045 238 V CA 1.217 63.505 62.300 -0.020 0.000 1.058 238 V CB -1.144 30.667 31.823 -0.020 0.000 0.689 238 V HN 0.059 nan 8.190 nan 0.000 0.461 239 L N -0.454 120.752 121.223 -0.029 0.000 2.313 239 L HA -0.082 4.321 4.340 0.105 0.000 0.214 239 L C 2.584 179.430 176.870 -0.041 0.000 1.119 239 L CA 0.887 55.703 54.840 -0.040 0.000 0.809 239 L CB -0.695 41.341 42.059 -0.037 0.000 0.933 239 L HN 0.339 nan 8.230 nan 0.000 0.449 240 Q N 0.291 120.075 119.800 -0.026 0.000 2.045 240 Q HA -0.262 4.141 4.340 0.105 0.000 0.206 240 Q C 2.381 178.366 176.000 -0.026 0.000 0.991 240 Q CA 1.806 57.598 55.803 -0.018 0.000 0.851 240 Q CB -0.169 28.564 28.738 -0.008 0.000 0.911 240 Q HN 0.391 nan 8.270 nan 0.000 0.418 241 R N 0.222 120.705 120.500 -0.028 0.000 2.075 241 R HA -0.089 4.314 4.340 0.105 0.000 0.232 241 R C 2.216 178.486 176.300 -0.049 0.000 1.126 241 R CA 1.107 57.189 56.100 -0.030 0.000 0.963 241 R CB -0.123 30.162 30.300 -0.026 0.000 0.858 241 R HN 0.265 nan 8.270 nan 0.000 0.435 242 I N -0.114 120.418 120.570 -0.063 0.000 2.315 242 I HA -0.233 4.000 4.170 0.105 0.000 0.248 242 I C 2.073 178.105 176.117 -0.142 0.000 1.117 242 I CA 0.851 62.097 61.300 -0.090 0.000 1.404 242 I CB -0.029 37.921 38.000 -0.083 0.000 1.071 242 I HN 0.015 nan 8.210 nan 0.000 0.419 243 V N 0.629 120.455 119.914 -0.146 0.000 2.626 243 V HA -0.259 3.924 4.120 0.105 0.000 0.252 243 V C 1.819 177.786 176.094 -0.213 0.000 1.067 243 V CA 1.759 63.916 62.300 -0.238 0.000 1.081 243 V CB -0.597 31.148 31.823 -0.131 0.000 0.686 243 V HN 0.394 nan 8.190 nan 0.000 0.468 244 D N -0.269 120.080 120.400 -0.084 0.000 2.194 244 D HA 0.011 4.714 4.640 0.105 0.000 0.204 244 D C 2.041 178.327 176.300 -0.023 0.000 0.964 244 D CA 0.900 54.891 54.000 -0.015 0.000 0.846 244 D CB 0.035 40.837 40.800 0.004 0.000 0.962 244 D HN 0.386 nan 8.370 nan 0.000 0.490 245 I N 0.396 120.929 120.570 -0.062 0.000 2.233 245 I HA -0.199 4.034 4.170 0.105 0.000 0.243 245 I C 2.345 178.422 176.117 -0.066 0.000 1.093 245 I CA 0.573 61.842 61.300 -0.052 0.000 1.380 245 I CB -0.187 37.776 38.000 -0.060 0.000 1.067 245 I HN -0.052 nan 8.210 nan 0.000 0.413 246 L N -0.253 120.871 121.223 -0.164 0.000 2.043 246 L HA -0.267 4.136 4.340 0.105 0.000 0.212 246 L C 2.244 179.076 176.870 -0.062 0.000 1.075 246 L CA 1.689 56.398 54.840 -0.218 0.000 0.752 246 L CB -0.584 41.178 42.059 -0.495 0.000 0.891 246 L HN 0.287 nan 8.230 nan 0.000 0.432 247 Y N -0.613 119.691 120.300 0.007 0.000 2.462 247 Y HA 0.340 4.949 4.550 0.099 0.000 0.261 247 Y C 1.394 177.302 175.900 0.014 0.000 1.146 247 Y CA -0.850 57.259 58.100 0.014 0.000 1.283 247 Y CB -0.887 37.579 38.460 0.010 0.000 1.090 247 Y HN -0.020 nan 8.280 nan 0.000 0.526 248 A N 1.330 124.230 122.820 0.133 0.000 2.573 248 A HA 0.111 4.494 4.320 0.105 0.000 0.250 248 A C 1.024 178.653 177.584 0.075 0.000 1.049 248 A CA 0.392 52.478 52.037 0.081 0.000 0.767 248 A CB -0.537 18.488 19.000 0.042 0.000 0.965 248 A HN 0.332 nan 8.150 nan 0.000 0.514 249 T N 0.000 114.590 114.554 0.060 0.000 3.816 249 T HA 0.000 4.413 4.350 0.105 0.000 0.228 249 T CA 0.000 62.128 62.100 0.046 0.000 1.349 249 T CB 0.000 68.886 68.868 0.031 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658