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 2h6p_1_C DATA FIRST_RESID 1 DATA SEQUENCE KPIVVLHGY 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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 P HA 0.221 nan 4.420 nan 0.000 0.274 2 P C -0.161 177.143 177.300 0.006 0.000 1.246 2 P CA -0.616 62.489 63.100 0.007 0.000 0.795 2 P CB 0.601 32.306 31.700 0.009 0.000 1.006 3 I N 1.183 121.758 120.570 0.007 0.000 2.882 3 I HA 0.016 4.186 4.170 0.000 0.000 0.286 3 I C 0.702 176.823 176.117 0.006 0.000 1.139 3 I CA -0.739 60.564 61.300 0.005 0.000 1.379 3 I CB 1.058 39.061 38.000 0.005 0.000 1.410 3 I HN 0.280 nan 8.210 nan 0.000 0.594 4 V N 5.226 125.142 119.914 0.004 0.000 3.178 4 V HA 0.036 4.156 4.120 0.000 0.000 0.306 4 V C 0.324 176.421 176.094 0.005 0.000 1.107 4 V CA -0.830 61.472 62.300 0.004 0.000 1.195 4 V CB 0.440 32.265 31.823 0.003 0.000 0.993 4 V HN 0.453 nan 8.190 nan 0.000 0.493 5 V N 5.250 125.166 119.914 0.003 0.000 2.475 5 V HA 0.062 4.182 4.120 0.000 0.000 0.292 5 V C 0.562 176.657 176.094 0.001 0.000 1.003 5 V CA 0.484 62.785 62.300 0.002 0.000 1.120 5 V CB -0.710 31.111 31.823 -0.003 0.000 0.937 5 V HN 0.684 nan 8.190 nan 0.000 0.476 6 L N 3.868 125.092 121.223 0.001 0.000 2.387 6 L HA 0.476 4.816 4.340 0.000 0.000 0.266 6 L C 0.519 177.395 176.870 0.009 0.000 1.059 6 L CA -0.972 53.872 54.840 0.007 0.000 0.801 6 L CB 0.685 42.739 42.059 -0.009 0.000 1.223 6 L HN 0.598 nan 8.230 nan 0.000 0.456 7 H N -0.019 119.015 119.070 -0.059 0.000 3.092 7 H HA 0.063 4.619 4.556 0.000 0.000 0.332 7 H C 0.516 175.793 175.328 -0.085 0.000 1.029 7 H CA 0.941 56.953 56.048 -0.059 0.000 1.376 7 H CB 0.757 30.480 29.762 -0.065 0.000 1.329 7 H HN 0.670 nan 8.280 nan 0.000 0.598 8 G N 2.802 111.497 108.800 -0.175 0.000 2.684 8 G HA2 0.046 4.006 3.960 0.000 0.000 0.255 8 G HA3 0.046 4.006 3.960 0.000 0.000 0.255 8 G C -0.842 174.133 174.900 0.124 0.000 1.219 8 G CA -0.485 44.623 45.100 0.014 0.000 0.901 8 G HN 0.538 nan 8.290 nan 0.000 0.548 9 Y N 0.000 120.342 120.300 0.070 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 9 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758