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 1kjv_1_P DATA FIRST_RESID 1 DATA SEQUENCE NPRAMQALL 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 P HA 0.348 4.768 4.420 -0.000 0.000 0.276 2 P C -0.324 176.976 177.300 -0.000 0.000 1.252 2 P CA -0.500 62.600 63.100 -0.000 0.000 0.802 2 P CB 1.421 33.121 31.700 -0.000 0.000 1.035 3 R N 0.212 120.712 120.500 -0.000 0.000 2.491 3 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 3 R C 0.892 177.192 176.300 -0.000 0.000 1.072 3 R CA 0.187 56.287 56.100 -0.000 0.000 1.048 3 R CB 0.556 30.856 30.300 -0.000 0.000 0.983 3 R HN 0.620 8.890 8.270 -0.000 0.000 0.450 4 A N 5.371 128.191 122.820 -0.000 0.000 2.132 4 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 4 A C 0.595 178.179 177.584 -0.000 0.000 1.154 4 A CA 0.560 52.597 52.037 -0.000 0.000 0.753 4 A CB 0.227 19.227 19.000 -0.000 0.000 0.826 4 A HN 0.650 8.800 8.150 -0.000 0.000 0.469 5 M N 0.691 120.291 119.600 -0.000 0.000 2.456 5 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 5 M C -1.092 175.208 176.300 -0.000 0.000 1.124 5 M CA -0.623 54.677 55.300 -0.000 0.000 0.959 5 M CB 2.057 34.657 32.600 -0.000 0.000 1.692 5 M HN 0.126 8.416 8.290 -0.000 0.000 0.444 6 Q N 1.055 120.855 119.800 -0.000 0.000 2.351 6 Q HA 0.738 5.078 4.340 -0.000 0.000 0.273 6 Q C -0.868 175.132 176.000 -0.000 0.000 1.077 6 Q CA -0.790 55.013 55.803 -0.000 0.000 0.843 6 Q CB 1.829 30.567 28.738 -0.000 0.000 1.367 6 Q HN 0.815 9.085 8.270 -0.000 0.000 0.449 7 A N 1.959 124.779 122.820 -0.000 0.000 2.363 7 A HA 0.530 4.850 4.320 -0.000 0.000 0.270 7 A C -0.617 176.967 177.584 -0.000 0.000 1.121 7 A CA -0.404 51.633 52.037 -0.000 0.000 0.800 7 A CB 0.270 19.270 19.000 -0.000 0.000 1.052 7 A HN 0.467 8.617 8.150 -0.000 0.000 0.493 8 L N 3.762 124.985 121.223 -0.000 0.000 2.287 8 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 8 L C 0.102 176.972 176.870 -0.000 0.000 1.022 8 L CA 0.105 54.945 54.840 -0.000 0.000 0.814 8 L CB 0.756 42.816 42.059 -0.000 0.000 1.217 8 L HN 0.694 8.924 8.230 -0.000 0.000 0.420 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502