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 3mgt_1_I DATA FIRST_RESID 1 DATA SEQUENCE KLYQNPTTYI 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 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.301 56.287 0.024 0.000 0.838 1 K CB 0.000 32.513 32.500 0.021 0.000 1.064 2 L N 2.686 123.931 121.223 0.037 0.000 2.506 2 L HA 0.036 4.376 4.340 0.000 0.000 0.281 2 L C 0.244 177.172 176.870 0.096 0.000 1.228 2 L CA 0.428 55.303 54.840 0.058 0.000 0.850 2 L CB -0.398 41.679 42.059 0.030 0.000 1.110 2 L HN 0.478 nan 8.230 nan 0.000 0.496 3 Y N 2.358 122.649 120.300 -0.014 0.000 2.497 3 Y HA 0.158 4.708 4.550 -0.000 0.000 0.334 3 Y C 0.312 176.200 175.900 -0.020 0.000 1.199 3 Y CA -0.478 57.612 58.100 -0.017 0.000 1.425 3 Y CB 0.407 38.856 38.460 -0.019 0.000 1.291 3 Y HN 0.654 nan 8.280 nan 0.000 0.562 4 Q N 6.259 125.691 119.800 -0.612 0.000 2.430 4 Q HA 0.293 4.633 4.340 0.000 0.000 0.245 4 Q C -1.494 173.942 176.000 -0.940 0.000 1.021 4 Q CA -0.278 55.182 55.803 -0.571 0.000 0.867 4 Q CB -0.098 28.463 28.738 -0.294 0.000 1.210 4 Q HN 0.746 nan 8.270 nan 0.000 0.487 5 N N 3.549 121.835 118.700 -0.691 0.000 2.370 5 N HA 0.360 5.100 4.740 0.000 0.000 0.303 5 N C -2.144 173.217 175.510 -0.249 0.000 1.103 5 N CA -1.811 50.936 53.050 -0.505 0.000 0.848 5 N CB 1.521 39.854 38.487 -0.256 0.000 1.235 5 N HN 0.270 nan 8.380 nan 0.000 0.496 6 P HA -0.190 nan 4.420 nan 0.000 0.216 6 P C 0.971 178.197 177.300 -0.124 0.000 1.154 6 P CA 1.795 64.825 63.100 -0.118 0.000 0.865 6 P CB 0.039 31.692 31.700 -0.077 0.000 0.789 7 T N -4.901 109.539 114.554 -0.190 0.000 2.906 7 T HA 0.454 4.804 4.350 0.000 0.000 0.283 7 T C -0.024 174.505 174.700 -0.287 0.000 1.098 7 T CA -0.483 61.479 62.100 -0.230 0.000 0.960 7 T CB 0.739 69.448 68.868 -0.265 0.000 1.776 7 T HN -0.094 nan 8.240 nan 0.000 0.594 8 T N 0.133 114.515 114.554 -0.286 0.000 2.848 8 T HA 0.576 4.926 4.350 0.000 0.000 0.285 8 T C -1.826 172.713 174.700 -0.269 0.000 0.995 8 T CA -0.673 61.296 62.100 -0.218 0.000 0.970 8 T CB 0.304 69.144 68.868 -0.047 0.000 0.976 8 T HN 0.471 nan 8.240 nan 0.000 0.441 9 Y N 4.211 124.526 120.300 0.024 0.000 2.387 9 Y HA 0.495 5.045 4.550 0.000 0.000 0.330 9 Y C 1.211 177.121 175.900 0.017 0.000 1.133 9 Y CA -1.415 56.697 58.100 0.019 0.000 1.152 9 Y CB 0.616 39.084 38.460 0.013 0.000 1.215 9 Y HN 0.467 nan 8.280 nan 0.000 0.466 10 I N 0.000 120.687 120.570 0.195 0.000 2.984 10 I HA 0.000 4.170 4.170 0.000 0.000 0.288 10 I CA 0.000 61.365 61.300 0.108 0.000 1.566 10 I CB 0.000 38.050 38.000 0.083 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494