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 1jbp_1_S DATA FIRST_RESID 361 DATA SEQUENCE TTYADFIASG RTGRRASIHD 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 361 T HA 0.000 nan 4.350 nan 0.000 0.228 361 T C 0.000 174.763 174.700 0.105 0.000 1.109 361 T CA 0.000 62.153 62.100 0.089 0.000 1.349 361 T CB 0.000 68.942 68.868 0.124 0.000 0.612 362 T N 0.269 114.890 114.554 0.111 0.000 2.788 362 T HA -0.049 4.303 4.350 0.004 0.000 0.268 362 T C 1.335 176.133 174.700 0.164 0.000 1.044 362 T CA 1.842 64.008 62.100 0.111 0.000 1.139 362 T CB -0.711 68.209 68.868 0.088 0.000 0.867 362 T HN 0.596 nan 8.240 nan 0.000 0.454 363 Y N 1.692 122.035 120.300 0.072 0.000 2.114 363 Y HA -0.191 4.360 4.550 0.002 0.000 0.282 363 Y C 2.574 178.557 175.900 0.139 0.000 1.165 363 Y CA 1.241 59.410 58.100 0.115 0.000 1.148 363 Y CB -0.347 38.157 38.460 0.074 0.000 0.972 363 Y HN 0.215 nan 8.280 nan 0.000 0.504 364 A N -0.077 122.815 122.820 0.119 0.000 1.933 364 A HA -0.192 4.130 4.320 0.004 0.000 0.218 364 A C 1.817 179.385 177.584 -0.027 0.000 1.175 364 A CA 1.911 53.961 52.037 0.022 0.000 0.628 364 A CB -0.657 18.384 19.000 0.068 0.000 0.814 364 A HN 0.561 nan 8.150 nan 0.000 0.444 365 D N -1.085 119.327 120.400 0.021 0.000 2.149 365 D HA -0.101 4.541 4.640 0.004 0.000 0.201 365 D C 1.590 177.898 176.300 0.013 0.000 0.972 365 D CA 0.925 54.934 54.000 0.016 0.000 0.835 365 D CB -0.428 40.396 40.800 0.041 0.000 0.966 365 D HN 0.432 nan 8.370 nan 0.000 0.476 366 F N 2.403 122.267 119.950 -0.144 0.000 2.046 366 F HA -0.206 4.323 4.527 0.003 0.000 0.297 366 F C 2.127 177.802 175.800 -0.209 0.000 1.123 366 F CA 1.009 58.901 58.000 -0.179 0.000 1.199 366 F CB -0.408 38.446 39.000 -0.244 0.000 0.972 366 F HN -0.190 nan 8.300 nan 0.000 0.474 367 I N 0.798 121.100 120.570 -0.448 0.000 2.315 367 I HA -0.287 3.885 4.170 0.004 0.000 0.251 367 I C 2.426 178.348 176.117 -0.325 0.000 1.125 367 I CA 1.596 62.619 61.300 -0.461 0.000 1.392 367 I CB -2.374 35.420 38.000 -0.343 0.000 1.065 367 I HN 0.294 nan 8.210 nan 0.000 0.424 368 A N 0.290 122.974 122.820 -0.227 0.000 2.275 368 A HA 0.093 4.415 4.320 0.004 0.000 0.212 368 A C 1.417 178.906 177.584 -0.159 0.000 1.201 368 A CA 0.339 52.283 52.037 -0.155 0.000 0.843 368 A CB -0.314 18.631 19.000 -0.092 0.000 0.873 368 A HN 0.496 nan 8.150 nan 0.000 0.492 369 S N -1.194 114.373 115.700 -0.221 0.000 2.624 369 S HA 0.442 4.914 4.470 0.004 0.000 0.263 369 S C 1.051 175.544 174.600 -0.178 0.000 1.287 369 S CA 0.104 58.202 58.200 -0.170 0.000 0.990 369 S CB 1.203 64.313 63.200 -0.150 0.000 0.950 369 S HN 0.529 nan 8.310 nan 0.000 0.561 370 G N -0.282 108.450 108.800 -0.113 0.000 3.262 370 G HA2 0.190 4.152 3.960 0.004 0.000 0.228 370 G HA3 0.190 4.152 3.960 0.004 0.000 0.228 370 G C 0.542 175.383 174.900 -0.098 0.000 1.197 370 G CA -0.556 44.484 45.100 -0.099 0.000 0.819 370 G HN 0.681 nan 8.290 nan 0.000 0.531 371 R N 0.248 120.670 120.500 -0.131 0.000 2.772 371 R HA 0.126 4.468 4.340 0.004 0.000 0.358 371 R C 1.287 177.516 176.300 -0.118 0.000 1.143 371 R CA 0.297 56.353 56.100 -0.074 0.000 1.153 371 R CB 0.341 30.653 30.300 0.021 0.000 1.329 371 R HN 0.281 nan 8.270 nan 0.000 0.615 372 T N -3.718 110.678 114.554 -0.263 0.000 3.037 372 T HA 0.123 4.475 4.350 0.004 0.000 0.251 372 T C 1.133 175.782 174.700 -0.085 0.000 1.079 372 T CA 0.137 62.048 62.100 -0.315 0.000 1.067 372 T CB 0.603 69.162 68.868 -0.513 0.000 0.948 372 T HN 0.224 nan 8.240 nan 0.000 0.496 373 G N 0.938 109.699 108.800 -0.066 0.000 2.543 373 G HA2 0.513 4.475 3.960 0.004 0.000 0.290 373 G HA3 0.513 4.475 3.960 0.004 0.000 0.290 373 G C -0.529 174.374 174.900 0.005 0.000 1.310 373 G CA -1.260 43.825 45.100 -0.026 0.000 1.025 373 G HN 0.389 nan 8.290 nan 0.000 0.502 374 R N -0.139 120.365 120.500 0.007 0.000 2.538 374 R HA 0.124 4.467 4.340 0.004 0.000 0.282 374 R C 0.043 176.349 176.300 0.010 0.000 1.009 374 R CA 0.391 56.499 56.100 0.014 0.000 1.063 374 R CB 0.437 30.743 30.300 0.009 0.000 0.945 374 R HN 0.361 nan 8.270 nan 0.000 0.414 375 R N 1.612 122.122 120.500 0.017 0.000 2.312 375 R HA 0.346 4.688 4.340 0.004 0.000 0.311 375 R C -0.255 176.043 176.300 -0.003 0.000 1.004 375 R CA -0.388 55.717 56.100 0.009 0.000 0.902 375 R CB 1.681 31.992 30.300 0.020 0.000 1.073 375 R HN 0.603 nan 8.270 nan 0.000 0.457 376 A N 1.884 124.695 122.820 -0.016 0.000 2.286 376 A HA 0.416 4.738 4.320 0.004 0.000 0.286 376 A C -0.284 177.274 177.584 -0.043 0.000 1.097 376 A CA -0.530 51.489 52.037 -0.029 0.000 0.821 376 A CB 0.826 19.801 19.000 -0.042 0.000 1.076 376 A HN 0.673 nan 8.150 nan 0.000 0.490 377 S N 0.240 115.909 115.700 -0.052 0.000 2.545 377 S HA 0.468 4.941 4.470 0.004 0.000 0.275 377 S C 0.147 174.656 174.600 -0.152 0.000 1.299 377 S CA -0.316 57.845 58.200 -0.064 0.000 1.048 377 S CB 0.343 63.527 63.200 -0.027 0.000 0.938 377 S HN 0.644 nan 8.310 nan 0.000 0.496 378 I N 0.005 120.488 120.570 -0.144 0.000 2.924 378 I HA 0.692 4.864 4.170 0.004 0.000 0.316 378 I C -0.025 175.979 176.117 -0.189 0.000 1.014 378 I CA -0.549 60.608 61.300 -0.238 0.000 1.106 378 I CB 1.050 38.973 38.000 -0.128 0.000 1.311 378 I HN 0.792 nan 8.210 nan 0.000 0.502 379 H N 0.810 119.882 119.070 0.004 0.000 3.137 379 H HA 0.326 4.883 4.556 0.003 0.000 0.336 379 H C -1.248 174.081 175.328 0.003 0.000 1.055 379 H CA -0.701 55.349 56.048 0.003 0.000 1.349 379 H CB 1.101 30.865 29.762 0.003 0.000 1.939 379 H HN 1.052 nan 8.280 nan 0.000 0.487 380 D N 0.000 120.496 120.400 0.160 0.000 0.000 380 D HA 0.000 4.642 4.640 0.004 0.000 0.000 380 D CA 0.000 54.059 54.000 0.098 0.000 0.000 380 D CB 0.000 40.842 40.800 0.069 0.000 0.000 380 D HN 0.000 nan 8.370 nan 0.000 0.000