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 1bbr_1_F DATA FIRST_RESID 309 DATA SEQUENCE DFLAEGGGVR 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 309 D HA 0.000 nan 4.640 nan 0.000 0.175 309 D C 0.000 176.369 176.300 0.115 0.000 2.045 309 D CA 0.000 54.053 54.000 0.088 0.000 0.868 309 D CB 0.000 40.831 40.800 0.051 0.000 0.688 310 F N 3.151 123.102 119.950 -0.000 0.000 2.102 310 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 310 F C 1.331 177.131 175.800 -0.000 0.000 1.105 310 F CA 1.404 59.404 58.000 -0.000 0.000 1.239 310 F CB 0.019 39.019 39.000 -0.000 0.000 0.991 310 F HN 0.435 nan 8.300 nan 0.000 0.474 311 L N 0.064 121.353 121.223 0.109 0.000 2.046 311 L HA -0.215 4.125 4.340 0.000 0.000 0.208 311 L C 2.831 179.669 176.870 -0.053 0.000 1.077 311 L CA 1.246 56.090 54.840 0.007 0.000 0.747 311 L CB -1.057 41.063 42.059 0.101 0.000 0.896 311 L HN 0.320 nan 8.230 nan 0.000 0.432 312 A N -0.896 121.911 122.820 -0.022 0.000 1.933 312 A HA -0.186 4.134 4.320 0.000 0.000 0.218 312 A C 1.949 179.498 177.584 -0.059 0.000 1.175 312 A CA 1.392 53.412 52.037 -0.028 0.000 0.628 312 A CB -0.283 18.713 19.000 -0.007 0.000 0.814 312 A HN 0.316 nan 8.150 nan 0.000 0.444 313 E N -1.133 119.013 120.200 -0.090 0.000 2.403 313 E HA 0.229 4.579 4.350 0.000 0.000 0.187 313 E C 1.185 177.685 176.600 -0.167 0.000 1.073 313 E CA 0.580 56.913 56.400 -0.111 0.000 0.888 313 E CB -0.186 29.455 29.700 -0.098 0.000 1.035 313 E HN 0.753 nan 8.360 nan 0.000 0.471 314 G N 0.534 109.219 108.800 -0.192 0.000 2.217 314 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 314 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 314 G C 0.753 175.470 174.900 -0.304 0.000 0.990 314 G CA -0.077 44.902 45.100 -0.202 0.000 0.627 314 G HN 0.499 nan 8.290 nan 0.000 0.522 315 G N 0.591 109.028 108.800 -0.605 0.000 2.305 315 G HA2 0.579 4.539 3.960 0.000 0.000 0.243 315 G HA3 0.579 4.539 3.960 0.000 0.000 0.243 315 G C 0.472 175.081 174.900 -0.485 0.000 1.288 315 G CA 0.789 45.288 45.100 -1.000 0.000 0.901 315 G HN 1.392 nan 8.290 nan 0.000 0.516 316 G N 0.960 109.702 108.800 -0.095 0.000 2.557 316 G HA2 0.484 4.444 3.960 0.000 0.000 0.310 316 G HA3 0.484 4.444 3.960 0.000 0.000 0.310 316 G C -0.301 174.740 174.900 0.234 0.000 1.328 316 G CA -0.440 44.723 45.100 0.105 0.000 0.945 316 G HN 0.688 nan 8.290 nan 0.000 0.494 317 V N 2.466 122.535 119.914 0.257 0.000 2.963 317 V HA 0.293 4.413 4.120 0.000 0.000 0.306 317 V C 0.891 177.042 176.094 0.094 0.000 1.077 317 V CA 0.091 62.486 62.300 0.158 0.000 1.124 317 V CB 1.151 33.039 31.823 0.108 0.000 0.987 317 V HN 0.791 nan 8.190 nan 0.000 0.487 318 R N 0.000 120.537 120.500 0.062 0.000 2.786 318 R HA 0.000 4.340 4.340 0.000 0.000 0.208 318 R CA 0.000 56.125 56.100 0.042 0.000 0.921 318 R CB 0.000 30.323 30.300 0.038 0.000 0.687 318 R HN 0.000 nan 8.270 nan 0.000 0.535