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 1z3l_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKXER QHXDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.001 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 E N 1.155 121.355 120.200 0.000 0.000 2.259 2 E HA 0.234 4.586 4.350 0.004 0.000 0.281 2 E C -0.634 175.968 176.600 0.003 0.000 1.037 2 E CA -0.295 56.105 56.400 0.001 0.000 0.854 2 E CB 0.668 30.368 29.700 -0.001 0.000 1.051 2 E HN 0.549 nan 8.360 nan 0.000 0.409 3 T N 1.237 115.794 114.554 0.004 0.000 2.828 3 T HA 0.333 4.686 4.350 0.004 0.000 0.290 3 T C 1.235 175.941 174.700 0.010 0.000 1.019 3 T CA -0.130 61.974 62.100 0.006 0.000 1.031 3 T CB 1.554 70.426 68.868 0.006 0.000 1.001 3 T HN 0.493 nan 8.240 nan 0.000 0.531 4 A N 1.291 124.118 122.820 0.011 0.000 1.908 4 A HA 0.153 4.475 4.320 0.004 0.000 0.218 4 A C 2.654 180.251 177.584 0.022 0.000 1.181 4 A CA 1.890 53.937 52.037 0.017 0.000 0.627 4 A CB -1.554 17.455 19.000 0.016 0.000 0.818 4 A HN 1.261 nan 8.150 nan 0.000 0.445 5 A N -0.227 122.604 122.820 0.018 0.000 1.902 5 A HA 0.182 4.504 4.320 0.004 0.000 0.217 5 A C 2.499 180.096 177.584 0.022 0.000 1.181 5 A CA 2.029 54.078 52.037 0.020 0.000 0.623 5 A CB -0.967 18.041 19.000 0.014 0.000 0.818 5 A HN 1.042 nan 8.150 nan 0.000 0.443 6 A N -0.256 122.573 122.820 0.015 0.000 1.898 6 A HA -0.028 4.295 4.320 0.004 0.000 0.216 6 A C 1.596 179.187 177.584 0.011 0.000 1.181 6 A CA 1.523 53.566 52.037 0.011 0.000 0.620 6 A CB -0.387 18.617 19.000 0.006 0.000 0.819 6 A HN 0.571 nan 8.150 nan 0.000 0.442 10 R N 1.846 122.341 120.500 -0.007 0.000 2.081 10 R HA -0.088 4.254 4.340 0.004 0.000 0.235 10 R C 1.889 178.142 176.300 -0.078 0.000 1.131 10 R CA 2.026 58.107 56.100 -0.032 0.000 0.960 10 R CB 0.091 30.372 30.300 -0.031 0.000 0.856 10 R HN 0.159 nan 8.270 nan 0.000 0.436 11 Q N -1.170 118.543 119.800 -0.145 0.000 2.331 11 Q HA 0.004 4.346 4.340 0.004 0.000 0.203 11 Q C 0.179 175.878 176.000 -0.502 0.000 0.944 11 Q CA 0.605 56.199 55.803 -0.349 0.000 0.892 11 Q CB 0.333 28.761 28.738 -0.517 0.000 0.983 11 Q HN 0.461 nan 8.270 nan 0.000 0.482 15 S N 0.000 115.707 115.700 0.012 0.000 0.000 15 S HA 0.000 4.472 4.470 0.004 0.000 0.000 15 S CA 0.000 58.206 58.200 0.009 0.000 0.000 15 S CB 0.000 63.205 63.200 0.009 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000