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 1d2j_1_A DATA FIRST_RESID 212 DATA SEQUENCE VATcRPDEFQ cSDGNcIHGS RQcDREYDcK DLSDEVGcVN 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 212 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 212 V C 0.000 176.082 176.094 -0.021 0.000 1.182 212 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 212 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 213 A N 0.713 123.512 122.820 -0.036 0.000 2.758 213 A HA 0.314 4.604 4.320 -0.049 0.000 0.223 213 A C -0.789 176.763 177.584 -0.054 0.000 0.877 213 A CA 0.546 52.551 52.037 -0.053 0.000 1.152 213 A CB 0.631 19.584 19.000 -0.079 0.000 1.239 213 A HN 0.420 8.548 8.150 -0.036 0.000 0.470 214 T N -3.255 111.273 114.554 -0.042 0.000 6.974 214 T HA -0.335 3.996 4.350 -0.032 0.000 0.287 214 T C -0.524 174.147 174.700 -0.048 0.000 2.146 214 T CA 1.156 63.231 62.100 -0.040 0.000 3.451 214 T CB -1.679 67.164 68.868 -0.041 0.000 1.630 214 T HN -0.146 8.073 8.240 -0.035 0.000 1.173 215 c N -1.246 117.318 118.600 -0.061 0.000 3.030 215 c HA -0.010 4.516 4.570 -0.073 0.000 0.232 215 c C -0.409 173.625 174.090 -0.093 0.000 2.248 215 c CA 0.751 57.031 56.329 -0.082 0.000 1.528 215 c CB 1.231 43.680 42.510 -0.102 0.000 1.255 215 c HN 0.039 8.205 8.230 -0.060 0.028 0.775 216 R N -0.571 119.865 120.500 -0.107 0.000 2.828 216 R HA 0.457 4.747 4.340 -0.083 0.000 0.264 216 R C -2.312 173.972 176.300 -0.027 0.000 1.022 216 R CA -3.422 52.623 56.100 -0.092 0.000 1.021 216 R CB 0.277 30.470 30.300 -0.179 0.000 1.163 216 R HN 0.012 8.776 8.270 -0.103 -0.556 0.494 217 P HA 0.150 4.574 4.420 0.008 0.000 0.255 217 P C -1.429 175.892 177.300 0.034 0.000 1.301 217 P CA 0.683 63.794 63.100 0.017 0.000 0.817 217 P CB 0.281 31.995 31.700 0.024 0.000 1.259 218 D N -1.995 118.433 120.400 0.048 0.000 3.773 218 D HA 0.064 4.739 4.640 0.058 0.000 0.213 218 D C -1.191 175.173 176.300 0.106 0.000 1.452 218 D CA 0.237 54.279 54.000 0.069 0.000 1.257 218 D CB 0.128 40.970 40.800 0.070 0.000 1.229 218 D HN 0.026 8.311 8.370 0.037 0.107 0.805 219 E N -2.263 117.995 120.200 0.096 0.000 2.678 219 E HA 0.183 4.657 4.350 0.206 0.000 0.204 219 E C -2.538 174.187 176.600 0.209 0.000 0.743 219 E CA -1.489 55.002 56.400 0.151 0.000 1.082 219 E CB 1.879 31.615 29.700 0.060 0.000 1.721 219 E HN -0.293 8.102 8.360 0.058 0.000 0.390 220 F N -0.577 119.391 119.950 0.032 0.000 2.556 220 F HA 0.293 4.832 4.527 0.020 0.000 0.327 220 F C -2.372 173.434 175.800 0.010 0.000 1.059 220 F CA -1.793 56.221 58.000 0.023 0.000 0.953 220 F CB 3.571 42.591 39.000 0.034 0.000 1.227 220 F HN 0.065 8.515 8.300 0.249 0.000 0.478 221 Q N 3.634 122.746 119.800 -1.148 0.000 2.401 221 Q HA 0.507 4.730 4.340 -0.527 -0.199 0.260 221 Q C -1.158 174.156 176.000 -1.144 0.000 1.034 221 Q CA -1.684 53.619 55.803 -0.833 0.000 0.737 221 Q CB 0.405 28.896 28.738 -0.411 0.000 1.227 221 Q HN 0.119 7.582 8.270 -1.344 0.000 0.488 222 c N 4.822 122.932 118.600 -0.817 0.000 2.465 222 c HA -0.300 4.060 4.570 -0.350 0.000 0.402 222 c C 2.157 176.093 174.090 -0.257 0.000 1.448 222 c CA 0.650 56.732 56.329 -0.412 0.000 1.589 222 c CB -1.136 41.289 42.510 -0.141 0.000 2.535 222 c HN 0.407 8.222 8.230 -0.581 0.066 0.600 223 S N 5.194 120.818 115.700 -0.126 0.000 2.380 223 S HA -0.461 3.959 4.470 -0.084 0.000 0.229 223 S C 0.869 175.431 174.600 -0.064 0.000 1.043 223 S CA 3.254 61.413 58.200 -0.068 0.000 1.038 223 S CB 0.123 63.322 63.200 -0.002 0.000 0.872 223 S HN 0.196 8.484 8.310 -0.037 0.000 0.456 224 D N -1.784 118.586 120.400 -0.050 0.000 2.239 224 D HA -0.203 4.419 4.640 -0.030 0.000 0.202 224 D C -0.088 176.181 176.300 -0.053 0.000 0.993 224 D CA 0.791 54.767 54.000 -0.040 0.000 0.874 224 D CB 0.265 41.047 40.800 -0.030 0.000 0.922 224 D HN -0.324 8.019 8.370 -0.039 0.003 0.464 225 G N -3.126 105.625 108.800 -0.081 0.000 2.610 225 G HA2 -0.302 3.600 3.960 -0.097 0.000 0.136 225 G HA3 -0.302 3.621 3.960 -0.062 0.000 0.136 225 G C -1.584 173.262 174.900 -0.090 0.000 1.070 225 G CA -0.364 44.686 45.100 -0.083 0.000 0.812 225 G HN -0.027 8.021 8.290 -0.104 0.179 0.495 226 N N -0.964 117.660 118.700 -0.126 0.000 2.774 226 N HA 0.280 4.969 4.740 -0.086 0.000 0.264 226 N C -2.019 173.395 175.510 -0.160 0.000 1.415 226 N CA -1.049 51.935 53.050 -0.110 0.000 0.815 226 N CB 2.814 41.257 38.487 -0.073 0.000 1.514 226 N HN -0.337 7.942 8.380 -0.169 0.000 0.523 227 c N -1.985 116.545 118.600 -0.116 0.000 2.529 227 c HA 1.016 5.682 4.570 -0.184 -0.206 0.329 227 c C -0.708 173.348 174.090 -0.056 0.000 1.194 227 c CA -3.202 53.055 56.329 -0.120 0.000 1.779 227 c CB 2.386 44.836 42.510 -0.101 0.000 2.322 227 c HN 0.437 8.617 8.230 -0.083 0.000 0.500 228 I N -5.062 115.507 120.570 -0.001 0.000 2.841 228 I HA 0.389 4.591 4.170 0.053 0.000 0.298 228 I C -2.358 173.848 176.117 0.148 0.000 1.304 228 I CA -1.395 59.960 61.300 0.091 0.000 1.019 228 I CB 4.200 42.313 38.000 0.187 0.000 1.282 228 I HN 0.496 8.701 8.210 -0.008 0.000 0.432 229 H N 5.066 124.186 119.070 0.084 0.000 2.819 229 H HA 0.140 4.737 4.556 0.069 0.000 0.303 229 H C 1.318 176.694 175.328 0.081 0.000 1.058 229 H CA 1.277 57.368 56.048 0.072 0.000 1.471 229 H CB 0.787 30.577 29.762 0.047 0.000 1.480 229 H HN 0.478 8.882 8.280 0.207 0.000 0.517 230 G N 5.596 114.563 108.800 0.279 0.000 2.708 230 G HA2 -0.254 3.779 3.960 0.121 0.000 0.210 230 G HA3 -0.254 3.776 3.960 0.117 0.000 0.210 230 G C 1.106 176.033 174.900 0.046 0.000 1.141 230 G CA 1.171 46.351 45.100 0.133 0.000 0.788 230 G HN 0.675 9.184 8.290 0.364 0.000 0.531 231 S N 1.634 117.326 115.700 -0.013 0.000 2.440 231 S HA -0.180 4.239 4.470 -0.085 0.000 0.238 231 S C 0.650 175.235 174.600 -0.024 0.000 1.010 231 S CA 2.244 60.393 58.200 -0.085 0.000 0.972 231 S CB 0.125 63.197 63.200 -0.212 0.000 0.774 231 S HN -0.096 8.115 8.310 0.002 0.100 0.501 232 R N -1.151 119.362 120.500 0.021 0.000 2.586 232 R HA 0.211 4.555 4.340 0.006 0.000 0.336 232 R C -1.634 174.681 176.300 0.026 0.000 1.060 232 R CA -1.448 54.667 56.100 0.025 0.000 1.079 232 R CB 0.446 30.776 30.300 0.050 0.000 1.317 232 R HN -0.416 7.739 8.270 0.058 0.150 0.568 233 Q N -0.907 118.901 119.800 0.014 0.000 2.361 233 Q HA -0.228 4.091 4.340 -0.033 0.000 0.276 233 Q C -0.215 175.762 176.000 -0.038 0.000 1.022 233 Q CA 1.402 57.191 55.803 -0.025 0.000 0.898 233 Q CB 0.723 29.441 28.738 -0.034 0.000 1.246 233 Q HN -0.145 7.917 8.270 0.014 0.217 0.410 234 c N 3.920 122.484 118.600 -0.059 0.000 2.527 234 c HA -0.283 4.270 4.570 -0.027 0.000 0.230 234 c C -0.443 173.637 174.090 -0.017 0.000 1.222 234 c CA 1.103 57.410 56.329 -0.037 0.000 2.667 234 c CB -2.838 39.641 42.510 -0.051 0.000 1.625 234 c HN 0.425 8.596 8.230 -0.099 0.000 0.361 235 D N 1.683 122.080 120.400 -0.005 0.000 2.712 235 D HA -0.082 4.583 4.640 -0.018 -0.037 0.300 235 D C -0.155 176.125 176.300 -0.034 0.000 1.521 235 D CA -1.467 52.524 54.000 -0.016 0.000 0.790 235 D CB 2.158 42.950 40.800 -0.013 0.000 1.155 235 D HN 0.484 9.241 8.370 0.010 -0.381 0.456 236 R N -2.903 117.581 120.500 -0.028 0.000 3.416 236 R HA -0.338 3.965 4.340 -0.061 0.000 0.263 236 R C -1.178 174.997 176.300 -0.210 0.000 1.053 236 R CA 1.493 57.539 56.100 -0.091 0.000 0.705 236 R CB -1.371 28.884 30.300 -0.075 0.000 1.124 236 R HN -0.163 8.099 8.270 0.004 0.010 0.444 237 E N -0.872 119.225 120.200 -0.172 0.000 3.011 237 E HA 0.006 4.146 4.350 -0.350 0.000 0.315 237 E C -1.538 175.040 176.600 -0.036 0.000 1.176 237 E CA -1.130 55.151 56.400 -0.198 0.000 0.819 237 E CB 1.351 31.001 29.700 -0.083 0.000 1.508 237 E HN -0.452 8.291 8.360 -0.050 -0.413 0.381 238 Y N 0.794 121.107 120.300 0.022 0.000 2.702 238 Y HA -0.327 4.467 4.550 0.039 -0.220 0.415 238 Y C 0.456 176.386 175.900 0.049 0.000 1.395 238 Y CA -0.735 57.386 58.100 0.036 0.000 1.862 238 Y CB -2.425 36.054 38.460 0.032 0.000 1.262 238 Y HN 0.303 8.021 8.280 -0.936 0.000 0.458 239 D N 2.545 123.073 120.400 0.213 0.000 2.183 239 D HA -0.162 4.551 4.640 0.122 0.000 0.203 239 D C 0.320 176.715 176.300 0.158 0.000 0.969 239 D CA 3.031 57.124 54.000 0.156 0.000 0.842 239 D CB 0.460 41.351 40.800 0.152 0.000 0.957 239 D HN 0.273 9.448 8.370 0.218 -0.674 0.484 240 c N -2.733 115.982 118.600 0.192 0.000 2.468 240 c HA -0.002 4.634 4.570 0.111 0.000 0.277 240 c C 0.825 174.980 174.090 0.108 0.000 1.400 240 c CA 0.407 56.823 56.329 0.145 0.000 1.770 240 c CB -0.582 42.046 42.510 0.196 0.000 1.905 240 c HN 0.186 8.689 8.230 0.228 -0.136 0.519 241 K N -3.369 117.121 120.400 0.149 0.000 4.378 241 K HA -0.450 4.005 4.320 0.224 0.000 0.416 241 K C -0.474 176.154 176.600 0.047 0.000 0.469 241 K CA 2.593 58.961 56.287 0.135 0.000 1.807 241 K CB -1.656 30.901 32.500 0.095 0.000 0.965 241 K HN 0.080 8.291 8.250 0.213 0.167 0.530 242 D N 0.087 120.498 120.400 0.019 0.000 2.324 242 D HA -0.077 4.548 4.640 -0.026 0.000 0.235 242 D C -1.594 174.662 176.300 -0.074 0.000 1.095 242 D CA 0.432 54.419 54.000 -0.022 0.000 0.871 242 D CB 0.357 41.154 40.800 -0.006 0.000 0.906 242 D HN -0.008 8.261 8.370 0.039 0.124 0.522 243 L N -3.656 117.492 121.223 -0.125 0.000 2.648 243 L HA -0.196 3.919 4.340 -0.376 0.000 0.643 243 L C -1.261 175.585 176.870 -0.040 0.000 1.007 243 L CA 0.385 55.091 54.840 -0.223 0.000 1.346 243 L CB -1.143 40.744 42.059 -0.286 0.000 1.929 243 L HN -0.453 7.616 8.230 -0.078 0.115 0.915 244 S N 0.444 116.182 115.700 0.064 0.000 1.913 244 S HA 0.060 4.619 4.470 0.148 0.000 0.231 244 S C -0.845 173.903 174.600 0.247 0.000 0.854 244 S CA 0.997 59.333 58.200 0.226 0.000 1.513 244 S CB 1.576 64.956 63.200 0.300 0.000 1.020 244 S HN 0.110 8.455 8.310 0.059 0.000 0.455 245 D N -0.686 119.832 120.400 0.196 0.000 2.216 245 D HA -0.056 3.730 4.640 -1.423 0.000 0.208 245 D C 0.400 176.543 176.300 -0.261 0.000 0.960 245 D CA 2.455 56.282 54.000 -0.288 0.000 0.861 245 D CB 0.321 41.207 40.800 0.143 0.000 0.985 245 D HN 0.073 8.589 8.370 0.244 0.000 0.493 246 E N -4.084 116.092 120.200 -0.040 0.000 2.783 246 E HA 0.004 4.308 4.350 -0.077 0.000 0.205 246 E C -0.461 176.175 176.600 0.061 0.000 0.955 246 E CA -0.100 56.297 56.400 -0.005 0.000 1.594 246 E CB 0.530 30.265 29.700 0.058 0.000 1.686 246 E HN -0.464 7.930 8.360 0.056 0.000 0.902 247 V N 4.509 124.510 119.914 0.145 0.000 2.954 247 V HA -0.549 3.804 4.120 0.389 0.000 0.254 247 V C -0.252 175.845 176.094 0.004 0.000 0.947 247 V CA 2.607 64.961 62.300 0.090 0.000 1.154 247 V CB -1.042 30.531 31.823 -0.417 0.000 0.870 247 V HN -0.484 7.837 8.190 0.219 0.000 0.470 248 G N 5.775 114.601 108.800 0.043 0.000 2.234 248 G HA2 -0.189 3.781 3.960 0.016 0.000 0.153 248 G HA3 -0.189 3.765 3.960 -0.011 0.000 0.153 248 G C -1.122 173.780 174.900 0.004 0.000 1.013 248 G CA -0.388 44.718 45.100 0.010 0.000 0.712 248 G HN -0.344 8.148 8.290 0.090 -0.148 0.491 249 c N -2.323 116.282 118.600 0.008 0.000 3.798 249 c HA 0.611 5.174 4.570 -0.011 0.000 0.303 249 c C 0.300 174.390 174.090 0.001 0.000 3.510 249 c CA -2.105 54.220 56.329 -0.008 0.000 1.778 249 c CB 1.639 44.130 42.510 -0.032 0.000 3.915 249 c HN -0.261 7.986 8.230 0.029 0.000 0.510 250 V N 2.410 122.319 119.914 -0.008 0.000 2.794 250 V HA -0.256 3.861 4.120 -0.004 0.000 0.260 250 V C 0.222 176.317 176.094 0.002 0.000 1.103 250 V CA 1.453 63.749 62.300 -0.006 0.000 1.125 250 V CB 0.155 31.970 31.823 -0.013 0.000 0.702 250 V HN 0.255 8.434 8.190 -0.018 0.000 0.494 251 N N 0.000 118.707 118.700 0.012 0.000 1.763 251 N HA 0.000 4.767 4.740 0.045 0.000 0.220 251 N CA 0.000 53.062 53.050 0.021 0.000 0.885 251 N CB 0.000 38.503 38.487 0.026 0.000 1.341 251 N HN 0.000 8.322 8.380 0.013 0.066 0.667