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 3m4c_1_E DATA FIRST_RESID 95 DATA SEQUENCE KTTCNACHQ 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 95 K HA 0.000 nan 4.320 nan 0.000 0.191 95 K C 0.000 176.600 176.600 -0.001 0.000 0.988 95 K CA 0.000 56.294 56.287 0.011 0.000 0.838 95 K CB 0.000 32.509 32.500 0.015 0.000 1.064 96 T N 2.518 117.067 114.554 -0.008 0.000 2.746 96 T HA -0.138 4.212 4.350 0.000 0.000 0.267 96 T C 1.938 176.618 174.700 -0.034 0.000 1.039 96 T CA 3.005 65.095 62.100 -0.016 0.000 1.142 96 T CB -0.579 68.281 68.868 -0.012 0.000 0.866 96 T HN 0.588 nan 8.240 nan 0.000 0.444 97 T N 0.529 115.060 114.554 -0.039 0.000 2.746 97 T HA -0.149 4.201 4.350 0.000 0.000 0.267 97 T C 2.253 176.885 174.700 -0.112 0.000 1.039 97 T CA 1.424 63.488 62.100 -0.060 0.000 1.142 97 T CB -1.314 67.526 68.868 -0.046 0.000 0.866 97 T HN 0.483 nan 8.240 nan 0.000 0.444 98 C N 2.150 121.382 119.300 -0.112 0.000 2.436 98 C HA -0.009 4.451 4.460 0.000 0.000 0.277 98 C C 2.828 177.637 174.990 -0.301 0.000 1.241 98 C CA 0.833 59.719 59.018 -0.220 0.000 1.721 98 C CB -1.761 25.963 27.740 -0.027 0.000 2.043 98 C HN 0.666 nan 8.230 nan 0.000 0.472 99 N N 1.401 120.047 118.700 -0.090 0.000 2.272 99 N HA -0.113 4.627 4.740 0.000 0.000 0.185 99 N C 1.787 177.260 175.510 -0.062 0.000 1.014 99 N CA 1.089 54.120 53.050 -0.031 0.000 0.870 99 N CB -0.201 38.289 38.487 0.005 0.000 0.975 99 N HN 0.576 nan 8.380 nan 0.000 0.433 100 A N 0.040 122.807 122.820 -0.090 0.000 2.019 100 A HA -0.138 4.182 4.320 0.000 0.000 0.219 100 A C 2.351 179.886 177.584 -0.082 0.000 1.164 100 A CA 0.985 52.980 52.037 -0.070 0.000 0.644 100 A CB -0.628 18.333 19.000 -0.065 0.000 0.805 100 A HN 0.451 nan 8.150 nan 0.000 0.449 101 C N -2.309 116.897 119.300 -0.157 0.000 2.587 101 C HA 0.187 4.647 4.460 0.000 0.000 0.287 101 C C 2.502 177.467 174.990 -0.042 0.000 1.374 101 C CA 0.688 59.627 59.018 -0.132 0.000 1.770 101 C CB -1.133 26.477 27.740 -0.215 0.000 2.137 101 C HN 0.798 nan 8.230 nan 0.000 0.550 102 H N -0.091 118.979 119.070 -0.000 0.000 2.319 102 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 102 H C 1.065 176.393 175.328 -0.000 0.000 1.092 102 H CA 1.004 57.052 56.048 -0.000 0.000 1.302 102 H CB -0.067 29.695 29.762 -0.000 0.000 1.373 102 H HN 0.463 nan 8.280 nan 0.000 0.497 103 Q N 0.000 119.868 119.800 0.114 0.000 2.315 103 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 103 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 103 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481