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 2hmh_1_B DATA FIRST_RESID 753 DATA SEQUENCE STVEXSTVVH S 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 753 S HA 0.000 nan 4.470 nan 0.000 0.327 753 S C 0.000 174.600 174.600 -0.001 0.000 1.055 753 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 753 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 754 T N 2.493 117.047 114.554 -0.001 0.000 2.834 754 T HA 0.314 4.663 4.350 -0.001 0.000 0.298 754 T C 0.018 174.717 174.700 -0.001 0.000 0.966 754 T CA 0.047 62.146 62.100 -0.001 0.000 1.141 754 T CB 0.184 69.052 68.868 -0.001 0.000 0.905 754 T HN 0.417 nan 8.240 nan 0.000 0.535 755 V N 5.847 125.761 119.914 -0.001 0.000 2.294 755 V HA 0.274 4.394 4.120 -0.001 0.000 0.272 755 V C 0.516 176.610 176.094 -0.001 0.000 1.027 755 V CA -0.560 61.739 62.300 -0.001 0.000 0.823 755 V CB 0.597 32.420 31.823 -0.000 0.000 1.030 755 V HN 0.850 nan 8.190 nan 0.000 0.457 759 T N -1.708 112.838 114.554 -0.012 0.000 2.930 759 T HA 0.810 5.160 4.350 -0.001 0.000 0.290 759 T C -0.755 173.918 174.700 -0.044 0.000 1.052 759 T CA -0.785 61.308 62.100 -0.011 0.000 1.017 759 T CB 1.186 70.057 68.868 0.005 0.000 1.137 759 T HN 0.450 nan 8.240 nan 0.000 0.511 760 V N 2.033 121.902 119.914 -0.075 0.000 2.465 760 V HA 0.390 4.510 4.120 -0.001 0.000 0.279 760 V C 0.158 176.097 176.094 -0.258 0.000 1.045 760 V CA -0.814 61.356 62.300 -0.216 0.000 0.938 760 V CB 1.423 33.013 31.823 -0.388 0.000 0.986 760 V HN 0.841 nan 8.190 nan 0.000 0.467 761 V N 4.927 124.710 119.914 -0.218 0.000 2.389 761 V HA 0.208 4.328 4.120 -0.001 0.000 0.264 761 V C -0.094 175.872 176.094 -0.214 0.000 1.049 761 V CA -0.477 61.737 62.300 -0.142 0.000 0.932 761 V CB -0.113 31.670 31.823 -0.065 0.000 1.011 761 V HN 0.866 nan 8.190 nan 0.000 0.475 762 H N 2.621 121.691 119.070 -0.000 0.000 2.872 762 H HA 0.593 5.149 4.556 -0.000 0.000 0.273 762 H C 0.217 175.545 175.328 -0.000 0.000 1.205 762 H CA 0.162 56.210 56.048 -0.000 0.000 1.342 762 H CB 0.547 30.309 29.762 -0.000 0.000 1.469 762 H HN 0.719 nan 8.280 nan 0.000 0.487 763 S N 0.000 115.743 115.700 0.072 0.000 0.000 763 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 763 S CA 0.000 58.228 58.200 0.046 0.000 0.000 763 S CB 0.000 63.215 63.200 0.024 0.000 0.000 763 S HN 0.000 nan 8.310 nan 0.000 0.000