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 1tmc_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVAPPEYHRK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 0.001 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 V N 2.005 121.917 119.914 -0.004 0.000 2.963 2 V HA 0.825 4.945 4.120 -0.000 0.000 0.306 2 V C 0.853 176.942 176.094 -0.008 0.000 1.077 2 V CA 0.003 62.298 62.300 -0.008 0.000 1.124 2 V CB 0.981 32.795 31.823 -0.014 0.000 0.987 2 V HN 0.838 nan 8.190 nan 0.000 0.487 3 A N 5.161 127.974 122.820 -0.012 0.000 2.406 3 A HA 0.585 4.905 4.320 -0.000 0.000 0.243 3 A C -1.345 176.225 177.584 -0.022 0.000 1.082 3 A CA -0.950 51.081 52.037 -0.010 0.000 0.786 3 A CB -0.838 18.156 19.000 -0.011 0.000 1.029 3 A HN 1.001 nan 8.150 nan 0.000 0.495 4 P HA 0.222 nan 4.420 nan 0.000 0.270 4 P C -2.534 174.681 177.300 -0.142 0.000 1.223 4 P CA -0.814 62.270 63.100 -0.026 0.000 0.785 4 P CB -0.523 31.213 31.700 0.060 0.000 0.923 5 P HA 0.116 nan 4.420 nan 0.000 0.271 5 P C -0.182 176.701 177.300 -0.695 0.000 1.216 5 P CA 0.092 62.930 63.100 -0.437 0.000 0.776 5 P CB 0.489 31.915 31.700 -0.456 0.000 0.881 6 E N 1.795 121.761 120.200 -0.390 0.000 2.299 6 E HA 0.029 4.379 4.350 -0.000 0.000 0.272 6 E C -0.398 176.000 176.600 -0.338 0.000 1.043 6 E CA 0.201 56.449 56.400 -0.253 0.000 0.895 6 E CB -0.086 29.569 29.700 -0.075 0.000 1.011 6 E HN 0.337 nan 8.360 nan 0.000 0.432 7 Y N 1.916 122.167 120.300 -0.081 0.000 2.497 7 Y HA 0.160 4.710 4.550 0.000 0.000 0.265 7 Y C 0.137 175.870 175.900 -0.277 0.000 1.111 7 Y CA -0.042 57.935 58.100 -0.206 0.000 1.288 7 Y CB 0.083 38.360 38.460 -0.305 0.000 1.082 7 Y HN 0.524 nan 8.280 nan 0.000 0.536 8 H N 0.970 120.119 119.070 0.132 0.000 2.723 8 H HA 0.311 4.867 4.556 -0.000 0.000 0.294 8 H C 0.018 175.371 175.328 0.041 0.000 1.079 8 H CA -0.602 55.493 56.048 0.078 0.000 1.411 8 H CB 0.469 30.270 29.762 0.065 0.000 1.439 8 H HN 0.016 nan 8.280 nan 0.000 0.474 9 R N 2.695 123.267 120.500 0.120 0.000 2.694 9 R HA 0.140 4.480 4.340 -0.000 0.000 0.268 9 R C 0.281 176.623 176.300 0.070 0.000 1.061 9 R CA -0.284 55.859 56.100 0.071 0.000 1.133 9 R CB 0.838 31.167 30.300 0.049 0.000 1.020 9 R HN 0.569 nan 8.270 nan 0.000 0.475 10 K N 0.000 120.427 120.400 0.044 0.000 2.780 10 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 10 K CA 0.000 56.307 56.287 0.033 0.000 0.838 10 K CB 0.000 32.513 32.500 0.022 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543