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 3l9k_1_X DATA FIRST_RESID 221 DATA SEQUENCE LSEEQKQMII LSENFQRFVV RAGRVIERAL SENVDIYT 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 221 L HA 0.000 nan 4.340 nan 0.000 0.249 221 L C 0.000 176.866 176.870 -0.007 0.000 1.165 221 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 221 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 222 S N 0.128 115.822 115.700 -0.009 0.000 2.598 222 S HA 0.024 4.494 4.470 0.001 0.000 0.256 222 S C 0.849 175.441 174.600 -0.014 0.000 1.350 222 S CA 0.631 58.825 58.200 -0.011 0.000 0.984 222 S CB 1.336 64.529 63.200 -0.011 0.000 0.930 222 S HN 0.326 nan 8.310 nan 0.000 0.577 223 E N 0.663 120.855 120.200 -0.014 0.000 2.021 223 E HA -0.003 4.347 4.350 0.001 0.000 0.189 223 E C 1.865 178.451 176.600 -0.024 0.000 0.980 223 E CA 1.469 57.859 56.400 -0.017 0.000 0.803 223 E CB -0.632 29.060 29.700 -0.013 0.000 0.766 223 E HN 0.756 nan 8.360 nan 0.000 0.449 224 E N 0.415 120.601 120.200 -0.022 0.000 2.333 224 E HA -0.142 4.209 4.350 0.001 0.000 0.198 224 E C 1.947 178.527 176.600 -0.035 0.000 1.007 224 E CA 0.813 57.197 56.400 -0.027 0.000 0.845 224 E CB -0.067 29.620 29.700 -0.021 0.000 0.766 224 E HN 0.381 nan 8.360 nan 0.000 0.507 225 Q N -0.158 119.622 119.800 -0.033 0.000 2.089 225 Q HA -0.004 4.336 4.340 0.001 0.000 0.195 225 Q C 1.934 177.901 176.000 -0.055 0.000 0.963 225 Q CA 0.818 56.598 55.803 -0.037 0.000 0.834 225 Q CB -0.037 28.684 28.738 -0.027 0.000 0.906 225 Q HN 0.139 nan 8.270 nan 0.000 0.452 226 K N 0.593 120.962 120.400 -0.052 0.000 2.107 226 K HA -0.294 4.026 4.320 0.001 0.000 0.211 226 K C 2.172 178.701 176.600 -0.118 0.000 1.049 226 K CA 1.640 57.883 56.287 -0.073 0.000 0.927 226 K CB -0.126 32.344 32.500 -0.049 0.000 0.714 226 K HN 0.043 nan 8.250 nan 0.000 0.452 227 Q N 0.844 120.589 119.800 -0.092 0.000 2.030 227 Q HA -0.103 4.237 4.340 0.001 0.000 0.204 227 Q C 1.979 177.906 176.000 -0.121 0.000 0.986 227 Q CA 1.798 57.540 55.803 -0.102 0.000 0.843 227 Q CB -0.194 28.505 28.738 -0.066 0.000 0.904 227 Q HN 0.299 nan 8.270 nan 0.000 0.420 228 M N -0.536 119.010 119.600 -0.090 0.000 2.106 228 M HA -0.216 4.265 4.480 0.001 0.000 0.259 228 M C 2.095 178.330 176.300 -0.108 0.000 1.068 228 M CA 1.530 56.783 55.300 -0.078 0.000 1.100 228 M CB -0.540 32.029 32.600 -0.051 0.000 1.351 228 M HN 0.259 nan 8.290 nan 0.000 0.404 229 I N 0.110 120.595 120.570 -0.141 0.000 2.163 229 I HA -0.285 3.885 4.170 0.001 0.000 0.240 229 I C 2.302 178.170 176.117 -0.414 0.000 1.081 229 I CA 1.391 62.581 61.300 -0.182 0.000 1.353 229 I CB -0.632 37.277 38.000 -0.151 0.000 1.054 229 I HN 0.241 nan 8.210 nan 0.000 0.407 230 I N 1.037 121.240 120.570 -0.613 0.000 2.300 230 I HA -0.286 3.884 4.170 0.001 0.000 0.252 230 I C 1.741 177.583 176.117 -0.458 0.000 1.119 230 I CA 1.590 62.347 61.300 -0.905 0.000 1.384 230 I CB -0.224 37.473 38.000 -0.505 0.000 1.062 230 I HN 0.265 nan 8.210 nan 0.000 0.426 231 L N 0.193 121.275 121.223 -0.236 0.000 2.791 231 L HA 0.168 4.508 4.340 0.001 0.000 0.239 231 L C 1.087 177.933 176.870 -0.041 0.000 1.203 231 L CA -0.396 54.386 54.840 -0.096 0.000 1.002 231 L CB -0.460 41.558 42.059 -0.068 0.000 1.295 231 L HN 0.213 nan 8.230 nan 0.000 0.504 232 S N -1.245 114.435 115.700 -0.033 0.000 2.671 232 S HA 0.282 4.752 4.470 0.001 0.000 0.272 232 S C 0.654 175.315 174.600 0.102 0.000 1.174 232 S CA -0.527 57.696 58.200 0.037 0.000 1.004 232 S CB 1.441 64.667 63.200 0.043 0.000 1.077 232 S HN 0.240 nan 8.310 nan 0.000 0.553 233 E N -0.405 119.854 120.200 0.097 0.000 2.490 233 E HA 0.166 4.517 4.350 0.001 0.000 0.209 233 E C 1.307 177.979 176.600 0.121 0.000 0.971 233 E CA -0.186 56.275 56.400 0.102 0.000 0.988 233 E CB -0.045 29.694 29.700 0.064 0.000 1.029 233 E HN 0.526 nan 8.360 nan 0.000 0.496 234 N N 0.616 119.394 118.700 0.131 0.000 2.080 234 N HA -0.152 4.588 4.740 0.001 0.000 0.189 234 N C 1.296 176.936 175.510 0.218 0.000 1.036 234 N CA 1.202 54.333 53.050 0.136 0.000 0.846 234 N CB -0.071 38.480 38.487 0.105 0.000 1.015 234 N HN 0.209 nan 8.380 nan 0.000 0.423 235 F N 0.981 120.982 119.950 0.085 0.000 2.179 235 F HA 0.024 4.552 4.527 0.001 0.000 0.292 235 F C 2.622 178.531 175.800 0.181 0.000 1.089 235 F CA 0.827 58.919 58.000 0.154 0.000 1.295 235 F CB -0.358 38.695 39.000 0.087 0.000 1.041 235 F HN 0.045 nan 8.300 nan 0.000 0.487 236 Q N 0.546 120.649 119.800 0.505 0.000 2.197 236 Q HA -0.228 4.112 4.340 0.001 0.000 0.207 236 Q C 1.992 178.076 176.000 0.141 0.000 0.984 236 Q CA 2.016 58.011 55.803 0.321 0.000 0.869 236 Q CB -0.089 28.774 28.738 0.209 0.000 0.906 236 Q HN 0.385 nan 8.270 nan 0.000 0.426 237 R N -1.252 119.323 120.500 0.125 0.000 2.265 237 R HA 0.034 4.374 4.340 0.001 0.000 0.194 237 R C 1.804 178.125 176.300 0.035 0.000 0.931 237 R CA 0.444 56.581 56.100 0.061 0.000 1.032 237 R CB 0.082 30.421 30.300 0.065 0.000 0.980 237 R HN 0.326 nan 8.270 nan 0.000 0.497 238 F N 0.420 120.315 119.950 -0.092 0.000 2.187 238 F HA -0.046 4.481 4.527 0.000 0.000 0.295 238 F C 1.800 177.480 175.800 -0.199 0.000 1.091 238 F CA 0.811 58.726 58.000 -0.142 0.000 1.308 238 F CB -0.295 38.598 39.000 -0.179 0.000 1.030 238 F HN -0.309 nan 8.300 nan 0.000 0.487 239 V N 0.061 119.629 119.914 -0.577 0.000 2.759 239 V HA -0.205 3.915 4.120 0.001 0.000 0.256 239 V C 2.133 177.965 176.094 -0.436 0.000 1.080 239 V CA 1.603 63.497 62.300 -0.677 0.000 1.101 239 V CB -0.157 31.414 31.823 -0.420 0.000 0.698 239 V HN 0.345 nan 8.190 nan 0.000 0.477 240 V N -1.005 118.741 119.914 -0.279 0.000 3.052 240 V HA -0.038 4.083 4.120 0.001 0.000 0.254 240 V C 2.438 178.415 176.094 -0.196 0.000 1.100 240 V CA 1.122 63.316 62.300 -0.176 0.000 1.112 240 V CB -0.381 31.390 31.823 -0.086 0.000 0.738 240 V HN 0.390 nan 8.190 nan 0.000 0.469 241 R N 0.966 121.312 120.500 -0.256 0.000 2.051 241 R HA 0.107 4.448 4.340 0.001 0.000 0.225 241 R C 2.417 178.564 176.300 -0.255 0.000 1.155 241 R CA 1.686 57.662 56.100 -0.207 0.000 0.945 241 R CB -1.281 28.925 30.300 -0.157 0.000 0.840 241 R HN 0.399 nan 8.270 nan 0.000 0.432 242 A N 0.131 122.685 122.820 -0.443 0.000 1.884 242 A HA -0.172 4.149 4.320 0.001 0.000 0.219 242 A C 2.356 179.779 177.584 -0.269 0.000 1.197 242 A CA 2.234 54.034 52.037 -0.394 0.000 0.637 242 A CB -1.689 16.903 19.000 -0.679 0.000 0.827 242 A HN 0.484 nan 8.150 nan 0.000 0.450 243 G N -0.310 108.311 108.800 -0.298 0.000 2.732 243 G HA2 -0.432 3.528 3.960 0.001 0.000 0.222 243 G HA3 -0.432 3.528 3.960 0.001 0.000 0.222 243 G C 1.739 176.564 174.900 -0.125 0.000 1.203 243 G CA 1.926 46.915 45.100 -0.185 0.000 0.780 243 G HN 0.691 nan 8.290 nan 0.000 0.621 244 R N -0.273 120.157 120.500 -0.117 0.000 2.092 244 R HA 0.048 4.388 4.340 0.001 0.000 0.231 244 R C 2.673 178.932 176.300 -0.068 0.000 1.119 244 R CA 1.431 57.484 56.100 -0.079 0.000 0.970 244 R CB -0.498 29.761 30.300 -0.069 0.000 0.864 244 R HN 0.261 nan 8.270 nan 0.000 0.440 245 V N 1.249 121.115 119.914 -0.080 0.000 2.220 245 V HA -0.297 3.823 4.120 0.001 0.000 0.246 245 V C 2.402 178.465 176.094 -0.051 0.000 1.049 245 V CA 2.211 64.475 62.300 -0.061 0.000 1.003 245 V CB -0.424 31.359 31.823 -0.067 0.000 0.634 245 V HN 0.367 nan 8.190 nan 0.000 0.444 246 I N -0.305 120.227 120.570 -0.064 0.000 2.087 246 I HA -0.304 3.866 4.170 0.001 0.000 0.240 246 I C 2.625 178.718 176.117 -0.040 0.000 1.054 246 I CA 1.809 63.079 61.300 -0.051 0.000 1.311 246 I CB -0.504 37.458 38.000 -0.063 0.000 1.024 246 I HN 0.420 nan 8.210 nan 0.000 0.402 247 E N 0.305 120.477 120.200 -0.046 0.000 2.333 247 E HA -0.259 4.091 4.350 0.001 0.000 0.200 247 E C 2.157 178.742 176.600 -0.025 0.000 1.010 247 E CA 1.080 57.458 56.400 -0.037 0.000 0.841 247 E CB -0.060 29.616 29.700 -0.040 0.000 0.757 247 E HN 0.451 nan 8.360 nan 0.000 0.508 248 R N 0.226 120.713 120.500 -0.022 0.000 2.055 248 R HA -0.005 4.336 4.340 0.001 0.000 0.226 248 R C 2.380 178.675 176.300 -0.008 0.000 1.135 248 R CA 1.191 57.284 56.100 -0.011 0.000 0.959 248 R CB -0.510 29.785 30.300 -0.010 0.000 0.854 248 R HN 0.095 nan 8.270 nan 0.000 0.431 249 A N 1.153 123.966 122.820 -0.012 0.000 1.903 249 A HA -0.218 4.102 4.320 0.001 0.000 0.219 249 A C 2.146 179.726 177.584 -0.007 0.000 1.191 249 A CA 1.595 53.627 52.037 -0.008 0.000 0.638 249 A CB -0.915 18.078 19.000 -0.012 0.000 0.823 249 A HN 0.249 nan 8.150 nan 0.000 0.451 250 L N 0.011 121.226 121.223 -0.013 0.000 2.127 250 L HA -0.185 4.155 4.340 0.001 0.000 0.211 250 L C 2.789 179.654 176.870 -0.009 0.000 1.089 250 L CA 1.785 56.617 54.840 -0.013 0.000 0.757 250 L CB -0.367 41.679 42.059 -0.020 0.000 0.899 250 L HN 0.679 nan 8.230 nan 0.000 0.434 251 S N -2.123 113.574 115.700 -0.005 0.000 2.535 251 S HA 0.002 4.472 4.470 0.001 0.000 0.214 251 S C 1.496 176.108 174.600 0.019 0.000 0.980 251 S CA -0.169 58.032 58.200 0.003 0.000 0.907 251 S CB 0.226 63.429 63.200 0.004 0.000 0.790 251 S HN 0.376 nan 8.310 nan 0.000 0.510 252 E N 1.927 122.135 120.200 0.013 0.000 2.046 252 E HA -0.009 4.341 4.350 0.001 0.000 0.190 252 E C 1.065 177.673 176.600 0.013 0.000 0.982 252 E CA 0.934 57.343 56.400 0.016 0.000 0.800 252 E CB -0.118 29.587 29.700 0.009 0.000 0.756 252 E HN 0.471 nan 8.360 nan 0.000 0.449 253 N N 0.217 118.921 118.700 0.007 0.000 2.571 253 N HA -0.025 4.716 4.740 0.001 0.000 0.189 253 N C -0.740 174.774 175.510 0.006 0.000 1.154 253 N CA 0.432 53.485 53.050 0.005 0.000 0.907 253 N CB 0.754 39.242 38.487 0.001 0.000 0.977 253 N HN -0.083 nan 8.380 nan 0.000 0.449 254 V N 0.218 120.138 119.914 0.010 0.000 2.852 254 V HA 0.049 4.169 4.120 0.001 0.000 0.300 254 V C -1.200 174.906 176.094 0.021 0.000 1.205 254 V CA -1.168 61.137 62.300 0.008 0.000 0.940 254 V CB 2.709 34.529 31.823 -0.005 0.000 1.047 254 V HN -0.148 nan 8.190 nan 0.000 0.429 255 D N 3.489 123.906 120.400 0.029 0.000 2.352 255 D HA 0.288 4.928 4.640 0.001 0.000 0.245 255 D C 1.150 177.468 176.300 0.030 0.000 1.224 255 D CA -0.192 53.844 54.000 0.059 0.000 0.879 255 D CB 0.891 41.731 40.800 0.066 0.000 1.057 255 D HN 0.584 nan 8.370 nan 0.000 0.491 256 I N 0.477 121.043 120.570 -0.007 0.000 3.564 256 I HA 0.043 4.213 4.170 0.001 0.000 0.294 256 I C 0.353 176.317 176.117 -0.253 0.000 1.289 256 I CA 0.391 61.593 61.300 -0.162 0.000 1.325 256 I CB -0.188 37.656 38.000 -0.261 0.000 1.039 256 I HN 0.244 nan 8.210 nan 0.000 0.474 257 Y N 1.163 121.461 120.300 -0.004 0.000 2.458 257 Y HA 0.313 4.863 4.550 0.000 0.000 0.256 257 Y C 1.308 177.207 175.900 -0.003 0.000 1.159 257 Y CA -0.158 57.940 58.100 -0.003 0.000 1.261 257 Y CB 0.143 38.601 38.460 -0.003 0.000 1.119 257 Y HN 0.067 nan 8.280 nan 0.000 0.524 258 T N 0.000 114.613 114.554 0.099 0.000 0.000 258 T HA 0.000 4.350 4.350 0.001 0.000 0.000 258 T CA 0.000 62.136 62.100 0.060 0.000 0.000 258 T CB 0.000 68.895 68.868 0.046 0.000 0.000 258 T HN 0.000 nan 8.240 nan 0.000 0.000