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 1g2l_1_B DATA FIRST_RESID 251 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLER 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 251 T HA 0.000 nan 4.350 nan 0.000 0.228 251 T C 0.000 174.701 174.700 0.002 0.000 1.109 251 T CA 0.000 62.101 62.100 0.001 0.000 1.349 251 T CB 0.000 68.868 68.868 0.001 0.000 0.612 252 R N 2.518 123.019 120.500 0.002 0.000 2.575 252 R HA 0.791 5.131 4.340 0.000 0.000 0.293 252 R C -1.389 174.913 176.300 0.003 0.000 0.983 252 R CA -0.667 55.435 56.100 0.003 0.000 0.887 252 R CB 1.805 32.107 30.300 0.004 0.000 1.184 252 R HN 0.854 nan 8.270 nan 0.000 0.445 253 K N 3.692 124.094 120.400 0.004 0.000 2.675 253 K HA 0.300 4.620 4.320 0.000 0.000 0.280 253 K C -0.897 175.706 176.600 0.004 0.000 0.993 253 K CA -0.530 55.759 56.287 0.004 0.000 0.863 253 K CB 1.274 33.775 32.500 0.002 0.000 1.438 253 K HN 0.437 nan 8.250 nan 0.000 0.389 254 L N -0.088 121.138 121.223 0.005 0.000 2.825 254 L HA 0.293 4.633 4.340 0.000 0.000 0.222 254 L C 1.506 178.378 176.870 0.003 0.000 1.823 254 L CA -0.866 53.978 54.840 0.007 0.000 2.706 254 L CB -0.365 41.702 42.059 0.012 0.000 2.541 254 L HN 0.750 nan 8.230 nan 0.000 0.690 255 c N 0.522 119.124 118.600 0.004 0.000 2.400 255 c HA -0.127 4.443 4.570 0.000 0.000 0.291 255 c C 2.879 176.964 174.090 -0.008 0.000 1.372 255 c CA 1.235 57.561 56.329 -0.005 0.000 1.800 255 c CB -1.026 41.478 42.510 -0.011 0.000 1.869 255 c HN 0.577 nan 8.230 nan 0.000 0.533 256 S N -0.266 115.431 115.700 -0.004 0.000 2.489 256 S HA 0.040 4.510 4.470 0.000 0.000 0.228 256 S C 0.469 175.067 174.600 -0.004 0.000 0.995 256 S CA 0.239 58.437 58.200 -0.004 0.000 0.934 256 S CB -0.142 63.057 63.200 -0.001 0.000 0.771 256 S HN 0.526 nan 8.310 nan 0.000 0.522 257 L N 3.024 124.245 121.223 -0.004 0.000 2.270 257 L HA 0.382 4.722 4.340 0.000 0.000 0.286 257 L C -0.287 176.579 176.870 -0.007 0.000 1.059 257 L CA -0.069 54.769 54.840 -0.004 0.000 0.839 257 L CB -0.320 41.737 42.059 -0.002 0.000 1.221 257 L HN 0.033 nan 8.230 nan 0.000 0.431 258 D N 4.228 124.623 120.400 -0.008 0.000 2.686 258 D HA -0.329 4.311 4.640 0.000 0.000 0.235 258 D C 0.874 177.165 176.300 -0.014 0.000 1.160 258 D CA 1.399 55.392 54.000 -0.011 0.000 0.645 258 D CB -1.168 39.626 40.800 -0.010 0.000 1.039 258 D HN 0.993 nan 8.370 nan 0.000 0.423 259 N N -0.937 117.754 118.700 -0.015 0.000 2.693 259 N HA -0.285 4.455 4.740 0.000 0.000 0.249 259 N C 0.975 176.475 175.510 -0.017 0.000 1.119 259 N CA 1.258 54.297 53.050 -0.019 0.000 0.717 259 N CB -1.232 37.240 38.487 -0.025 0.000 1.071 259 N HN 1.155 nan 8.380 nan 0.000 0.555 260 G N 0.522 109.315 108.800 -0.011 0.000 2.203 260 G HA2 -0.319 3.642 3.960 0.000 0.000 0.263 260 G HA3 -0.319 3.642 3.960 0.000 0.000 0.263 260 G C 0.331 175.225 174.900 -0.010 0.000 1.012 260 G CA 1.149 46.245 45.100 -0.007 0.000 0.749 260 G HN 0.820 nan 8.290 nan 0.000 0.512 261 D N -2.775 117.616 120.400 -0.015 0.000 3.076 261 D HA -0.205 4.435 4.640 0.000 0.000 0.218 261 D C 0.811 177.096 176.300 -0.026 0.000 1.156 261 D CA 1.323 55.313 54.000 -0.018 0.000 0.921 261 D CB -1.653 39.139 40.800 -0.012 0.000 1.113 261 D HN 0.835 nan 8.370 nan 0.000 0.418 262 c N 0.013 118.594 118.600 -0.031 0.000 2.539 262 c HA 0.255 4.825 4.570 0.000 0.000 0.392 262 c C 1.899 175.945 174.090 -0.073 0.000 1.269 262 c CA -0.740 55.561 56.329 -0.046 0.000 2.250 262 c CB 1.067 43.553 42.510 -0.039 0.000 2.584 262 c HN 0.244 nan 8.230 nan 0.000 0.589 263 D N -0.131 120.207 120.400 -0.103 0.000 2.123 263 D HA -0.039 4.601 4.640 0.000 0.000 0.200 263 D C 1.582 177.762 176.300 -0.200 0.000 0.976 263 D CA 1.565 55.481 54.000 -0.139 0.000 0.831 263 D CB 0.321 41.023 40.800 -0.163 0.000 0.974 263 D HN 0.709 nan 8.370 nan 0.000 0.469 264 Q N -1.449 118.193 119.800 -0.263 0.000 3.016 264 Q HA 0.249 4.589 4.340 0.000 0.000 0.209 264 Q C -0.397 175.474 176.000 -0.214 0.000 1.139 264 Q CA -0.729 54.844 55.803 -0.384 0.000 0.342 264 Q CB 0.197 28.464 28.738 -0.785 0.000 5.522 264 Q HN -0.027 nan 8.270 nan 0.000 0.305 265 F N 1.066 120.952 119.950 -0.108 0.000 2.563 265 F HA 0.199 4.726 4.527 0.000 0.000 0.363 265 F C 0.227 175.942 175.800 -0.142 0.000 1.123 265 F CA -1.106 56.814 58.000 -0.134 0.000 1.307 265 F CB 0.298 39.240 39.000 -0.096 0.000 1.115 265 F HN 0.220 nan 8.300 nan 0.000 0.592 266 c N 5.097 123.679 118.600 -0.030 0.000 2.397 266 c HA 0.572 5.142 4.570 0.000 0.000 0.325 266 c C -0.903 173.060 174.090 -0.213 0.000 1.201 266 c CA -0.358 55.931 56.329 -0.067 0.000 1.377 266 c CB -0.104 42.381 42.510 -0.041 0.000 2.038 266 c HN 0.788 nan 8.230 nan 0.000 0.457 267 H N 2.841 121.940 119.070 0.047 0.000 2.637 267 H HA 0.393 4.949 4.556 -0.000 0.000 0.363 267 H C -0.792 174.547 175.328 0.018 0.000 1.131 267 H CA -0.314 55.749 56.048 0.025 0.000 1.183 267 H CB 2.018 31.792 29.762 0.021 0.000 1.637 267 H HN 0.665 nan 8.280 nan 0.000 0.531 268 E N 2.305 122.596 120.200 0.151 0.000 2.035 268 E HA 0.211 4.561 4.350 0.000 0.000 0.271 268 E C -0.659 175.980 176.600 0.064 0.000 0.953 268 E CA -0.526 55.923 56.400 0.082 0.000 0.777 268 E CB 1.080 30.812 29.700 0.054 0.000 1.104 268 E HN 0.364 nan 8.360 nan 0.000 0.408 269 E N 1.872 122.102 120.200 0.051 0.000 2.171 269 E HA 0.100 4.450 4.350 0.000 0.000 0.271 269 E C 0.181 176.792 176.600 0.019 0.000 0.916 269 E CA -0.348 56.068 56.400 0.026 0.000 0.774 269 E CB 1.364 31.075 29.700 0.018 0.000 1.128 269 E HN 0.513 nan 8.360 nan 0.000 0.403 270 Q N 2.875 122.682 119.800 0.011 0.000 2.261 270 Q HA -0.461 3.879 4.340 0.000 0.000 0.155 270 Q C 0.201 176.207 176.000 0.011 0.000 0.598 270 Q CA 2.246 58.054 55.803 0.009 0.000 1.376 270 Q CB -1.618 27.125 28.738 0.009 0.000 1.356 270 Q HN 0.991 nan 8.270 nan 0.000 0.947 271 N N -1.711 116.998 118.700 0.015 0.000 2.967 271 N HA -0.086 4.654 4.740 0.000 0.000 0.176 271 N C -0.375 175.145 175.510 0.017 0.000 1.025 271 N CA 1.319 54.378 53.050 0.015 0.000 1.150 271 N CB -1.538 36.955 38.487 0.011 0.000 0.988 271 N HN 0.606 nan 8.380 nan 0.000 0.543 272 S N -0.436 115.277 115.700 0.020 0.000 2.664 272 S HA 0.805 5.275 4.470 0.000 0.000 0.304 272 S C 0.096 174.714 174.600 0.030 0.000 1.099 272 S CA 0.124 58.337 58.200 0.021 0.000 1.003 272 S CB 1.654 64.865 63.200 0.019 0.000 1.092 272 S HN 0.949 nan 8.310 nan 0.000 0.525 273 V N 3.094 123.025 119.914 0.028 0.000 2.555 273 V HA 0.398 4.518 4.120 0.000 0.000 0.286 273 V C -0.463 175.657 176.094 0.043 0.000 1.044 273 V CA -0.160 62.160 62.300 0.034 0.000 1.026 273 V CB 1.126 32.962 31.823 0.021 0.000 0.981 273 V HN 0.656 nan 8.190 nan 0.000 0.480 274 V N 4.617 124.570 119.914 0.066 0.000 2.482 274 V HA 0.325 4.445 4.120 0.000 0.000 0.295 274 V C -0.175 175.976 176.094 0.095 0.000 1.026 274 V CA -0.552 61.795 62.300 0.077 0.000 0.856 274 V CB 1.596 33.474 31.823 0.092 0.000 1.001 274 V HN 0.986 nan 8.190 nan 0.000 0.424 275 c N 3.884 122.524 118.600 0.067 0.000 2.405 275 c HA 0.888 5.458 4.570 0.000 0.000 0.365 275 c C 0.790 174.932 174.090 0.086 0.000 1.233 275 c CA -0.334 56.030 56.329 0.059 0.000 2.230 275 c CB 0.931 43.447 42.510 0.012 0.000 2.443 275 c HN 1.012 nan 8.230 nan 0.000 0.556 276 S N 0.434 116.200 115.700 0.110 0.000 2.651 276 S HA 0.842 5.312 4.470 0.000 0.000 0.279 276 S C -1.102 173.495 174.600 -0.004 0.000 1.148 276 S CA -0.654 57.635 58.200 0.147 0.000 0.837 276 S CB 0.863 64.253 63.200 0.317 0.000 1.138 276 S HN 0.820 nan 8.310 nan 0.000 0.478 277 c N 0.697 119.290 118.600 -0.011 0.000 2.971 277 c HA 0.972 5.542 4.570 0.000 0.000 0.310 277 c C 1.004 175.038 174.090 -0.095 0.000 1.285 277 c CA -0.549 55.604 56.329 -0.293 0.000 1.593 277 c CB 1.076 43.486 42.510 -0.166 0.000 2.076 277 c HN 1.225 nan 8.230 nan 0.000 0.472 278 A N 0.981 123.644 122.820 -0.261 0.000 2.310 278 A HA 0.567 4.887 4.320 0.000 0.000 0.260 278 A C 0.358 178.086 177.584 0.239 0.000 1.112 278 A CA -0.153 51.975 52.037 0.153 0.000 0.804 278 A CB 0.146 19.205 19.000 0.098 0.000 1.081 278 A HN 0.920 nan 8.150 nan 0.000 0.499 279 R N -0.662 119.976 120.500 0.230 0.000 2.623 279 R HA 0.369 4.709 4.340 0.000 0.000 0.271 279 R C 1.086 177.489 176.300 0.173 0.000 1.043 279 R CA 1.341 57.545 56.100 0.173 0.000 1.083 279 R CB -0.043 30.332 30.300 0.125 0.000 0.974 279 R HN 1.691 nan 8.270 nan 0.000 0.436 280 G N 1.964 110.817 108.800 0.089 0.000 2.176 280 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 280 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 280 G C -0.814 173.968 174.900 -0.196 0.000 0.986 280 G CA 0.041 45.110 45.100 -0.052 0.000 0.643 280 G HN 0.568 nan 8.290 nan 0.000 0.522 281 Y N 0.171 120.467 120.300 -0.006 0.000 2.536 281 Y HA 0.718 5.268 4.550 -0.000 0.000 0.347 281 Y C 0.439 176.330 175.900 -0.014 0.000 1.000 281 Y CA -0.538 57.548 58.100 -0.023 0.000 1.051 281 Y CB 2.317 40.745 38.460 -0.054 0.000 1.259 281 Y HN 0.052 nan 8.280 nan 0.000 0.468 282 T N 2.933 117.581 114.554 0.157 0.000 2.863 282 T HA 0.344 4.695 4.350 0.000 0.000 0.285 282 T C -1.200 173.545 174.700 0.074 0.000 1.009 282 T CA -0.645 61.508 62.100 0.088 0.000 0.989 282 T CB 1.229 70.126 68.868 0.049 0.000 1.004 282 T HN 0.403 nan 8.240 nan 0.000 0.455 283 L N 3.801 125.054 121.223 0.050 0.000 2.462 283 L HA 0.568 4.908 4.340 0.000 0.000 0.272 283 L C 0.645 177.529 176.870 0.024 0.000 1.166 283 L CA 0.023 54.880 54.840 0.028 0.000 0.880 283 L CB -0.404 41.671 42.059 0.028 0.000 1.142 283 L HN 0.826 nan 8.230 nan 0.000 0.473 284 A N 3.937 126.767 122.820 0.016 0.000 2.366 284 A HA 0.125 4.445 4.320 0.000 0.000 0.250 284 A C 1.045 178.635 177.584 0.010 0.000 1.099 284 A CA 0.127 52.172 52.037 0.013 0.000 0.794 284 A CB 0.003 19.007 19.000 0.008 0.000 1.056 284 A HN 0.864 nan 8.150 nan 0.000 0.499 285 D N 0.407 120.812 120.400 0.008 0.000 2.178 285 D HA -0.163 4.477 4.640 0.000 0.000 0.201 285 D C 1.198 177.502 176.300 0.006 0.000 0.980 285 D CA 1.773 55.777 54.000 0.007 0.000 0.842 285 D CB -0.231 40.572 40.800 0.006 0.000 0.948 285 D HN 0.736 nan 8.370 nan 0.000 0.472 286 N N 0.268 118.970 118.700 0.004 0.000 2.521 286 N HA -0.009 4.731 4.740 0.000 0.000 0.188 286 N C 1.356 176.867 175.510 0.003 0.000 1.146 286 N CA 0.972 54.023 53.050 0.002 0.000 0.893 286 N CB -0.412 38.074 38.487 -0.001 0.000 0.975 286 N HN 0.122 nan 8.380 nan 0.000 0.451 287 G N -0.225 108.578 108.800 0.005 0.000 2.203 287 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 287 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 287 G C 0.705 175.607 174.900 0.002 0.000 1.012 287 G CA 1.052 46.157 45.100 0.008 0.000 0.749 287 G HN 0.557 nan 8.290 nan 0.000 0.512 288 K N -0.895 119.501 120.400 -0.007 0.000 2.585 288 K HA 0.526 4.846 4.320 0.000 0.000 0.198 288 K C 1.410 177.988 176.600 -0.037 0.000 1.403 288 K CA 0.361 56.637 56.287 -0.019 0.000 1.021 288 K CB 0.495 32.985 32.500 -0.016 0.000 1.558 288 K HN 0.519 nan 8.250 nan 0.000 0.524 289 A N 1.250 124.053 122.820 -0.029 0.000 2.351 289 A HA 0.348 4.668 4.320 0.000 0.000 0.257 289 A C -0.265 177.298 177.584 -0.036 0.000 1.087 289 A CA -0.205 51.810 52.037 -0.036 0.000 0.798 289 A CB 0.256 19.246 19.000 -0.016 0.000 1.033 289 A HN 0.401 nan 8.150 nan 0.000 0.488 290 c N 2.881 121.448 118.600 -0.054 0.000 2.281 290 c HA 0.496 5.066 4.570 0.000 0.000 0.323 290 c C -0.148 174.031 174.090 0.148 0.000 1.270 290 c CA -0.667 55.650 56.329 -0.021 0.000 1.559 290 c CB -0.444 41.903 42.510 -0.272 0.000 2.239 290 c HN 0.578 nan 8.230 nan 0.000 0.488 291 I N 5.220 125.892 120.570 0.170 0.000 2.331 291 I HA 0.323 4.493 4.170 0.000 0.000 0.292 291 I C -2.174 174.014 176.117 0.117 0.000 0.998 291 I CA -3.036 58.345 61.300 0.135 0.000 1.267 291 I CB 0.794 38.825 38.000 0.053 0.000 1.386 291 I HN 0.253 nan 8.210 nan 0.000 0.476 292 P HA 0.103 nan 4.420 nan 0.000 0.268 292 P C 0.973 178.155 177.300 -0.197 0.000 1.205 292 P CA 0.063 62.964 63.100 -0.332 0.000 0.771 292 P CB 0.587 32.106 31.700 -0.302 0.000 0.858 293 T N -0.410 114.012 114.554 -0.220 0.000 3.051 293 T HA 0.274 4.624 4.350 0.000 0.000 0.255 293 T C 0.856 175.490 174.700 -0.110 0.000 1.085 293 T CA 0.421 62.450 62.100 -0.118 0.000 1.109 293 T CB -0.265 68.553 68.868 -0.082 0.000 0.921 293 T HN 0.450 nan 8.240 nan 0.000 0.488 294 G N 1.226 109.936 108.800 -0.149 0.000 2.949 294 G HA2 0.578 4.538 3.960 0.000 0.000 0.285 294 G HA3 0.578 4.538 3.960 0.000 0.000 0.285 294 G C -2.127 172.668 174.900 -0.174 0.000 1.395 294 G CA -1.210 43.820 45.100 -0.118 0.000 0.901 294 G HN -0.082 nan 8.290 nan 0.000 0.519 295 P HA 0.018 nan 4.420 nan 0.000 0.226 295 P C -0.621 176.219 177.300 -0.767 0.000 1.153 295 P CA 0.923 63.750 63.100 -0.456 0.000 0.777 295 P CB 0.189 31.612 31.700 -0.462 0.000 0.794 296 Y N 1.319 121.577 120.300 -0.069 0.000 2.470 296 Y HA 0.336 4.886 4.550 0.000 0.000 0.352 296 Y C -1.847 174.001 175.900 -0.087 0.000 0.967 296 Y CA -2.737 55.328 58.100 -0.059 0.000 1.121 296 Y CB 0.040 38.478 38.460 -0.036 0.000 1.149 296 Y HN 0.018 nan 8.280 nan 0.000 0.641 297 P HA 0.088 nan 4.420 nan 0.000 0.272 297 P C 0.294 177.590 177.300 -0.006 0.000 1.223 297 P CA -0.235 62.737 63.100 -0.212 0.000 0.784 297 P CB 1.044 32.398 31.700 -0.576 0.000 0.923 298 C N -0.597 118.745 119.300 0.069 0.000 2.703 298 C HA 0.530 4.990 4.460 0.000 0.000 0.411 298 C C 1.671 176.784 174.990 0.204 0.000 1.290 298 C CA 0.466 59.576 59.018 0.154 0.000 2.054 298 C CB -0.976 26.868 27.740 0.173 0.000 2.732 298 C HN 1.026 nan 8.230 nan 0.000 0.650 299 G N 1.680 110.561 108.800 0.134 0.000 2.168 299 G HA2 -0.195 3.765 3.960 0.000 0.000 0.263 299 G HA3 -0.195 3.765 3.960 0.000 0.000 0.263 299 G C -0.110 174.850 174.900 0.099 0.000 0.977 299 G CA 0.595 45.758 45.100 0.106 0.000 0.659 299 G HN 0.874 nan 8.290 nan 0.000 0.533 300 K N 0.907 121.374 120.400 0.110 0.000 2.235 300 K HA 0.400 4.720 4.320 0.000 0.000 0.266 300 K C 0.654 177.301 176.600 0.078 0.000 0.980 300 K CA -0.492 55.848 56.287 0.088 0.000 0.849 300 K CB 1.362 33.913 32.500 0.084 0.000 1.098 300 K HN 0.518 nan 8.250 nan 0.000 0.445 301 Q N 0.697 120.532 119.800 0.060 0.000 2.395 301 Q HA 0.044 4.384 4.340 0.000 0.000 0.271 301 Q C 0.173 176.216 176.000 0.070 0.000 1.026 301 Q CA 0.380 56.218 55.803 0.057 0.000 0.900 301 Q CB 0.345 29.107 28.738 0.040 0.000 1.266 301 Q HN 0.535 nan 8.270 nan 0.000 0.430 302 T N 0.643 115.251 114.554 0.089 0.000 3.316 302 T HA 0.500 4.850 4.350 0.000 0.000 0.341 302 T C -0.132 174.614 174.700 0.077 0.000 1.397 302 T CA -0.524 61.648 62.100 0.120 0.000 1.085 302 T CB -0.397 68.591 68.868 0.200 0.000 1.160 302 T HN 0.294 nan 8.240 nan 0.000 0.694 303 L N 2.375 123.628 121.223 0.049 0.000 2.332 303 L HA 0.618 4.958 4.340 0.000 0.000 0.269 303 L C 1.222 178.107 176.870 0.026 0.000 1.016 303 L CA -0.925 53.935 54.840 0.034 0.000 0.809 303 L CB 1.634 43.707 42.059 0.024 0.000 1.280 303 L HN 0.712 nan 8.230 nan 0.000 0.447 304 E N 0.063 120.275 120.200 0.020 0.000 2.617 304 E HA 0.195 4.545 4.350 0.000 0.000 0.208 304 E C -0.023 176.582 176.600 0.010 0.000 0.888 304 E CA -0.475 55.934 56.400 0.014 0.000 1.485 304 E CB 0.880 30.592 29.700 0.019 0.000 1.482 304 E HN 0.668 nan 8.360 nan 0.000 0.813 305 R N 0.000 120.506 120.500 0.011 0.000 2.786 305 R HA 0.000 4.340 4.340 0.000 0.000 0.208 305 R CA 0.000 56.105 56.100 0.008 0.000 0.921 305 R CB 0.000 30.304 30.300 0.007 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535