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 1tg4_1_I DATA FIRST_RESID 1 DATA SEQUENCE FLAYK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.793 175.800 -0.011 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 39.001 39.000 0.002 0.000 1.145 2 L N 1.484 122.794 121.223 0.144 0.000 2.397 2 L HA 0.961 5.301 4.340 0.000 0.000 0.263 2 L C -0.262 176.683 176.870 0.126 0.000 1.136 2 L CA -0.698 54.240 54.840 0.163 0.000 1.019 2 L CB -0.519 41.562 42.059 0.035 0.000 1.352 2 L HN 0.820 nan 8.230 nan 0.000 0.420 3 A N 2.135 125.062 122.820 0.178 0.000 2.441 3 A HA 0.619 4.939 4.320 0.000 0.000 0.295 3 A C -1.397 176.301 177.584 0.190 0.000 0.992 3 A CA -0.615 51.495 52.037 0.122 0.000 0.603 3 A CB 0.086 19.082 19.000 -0.006 0.000 1.385 3 A HN 0.508 nan 8.150 nan 0.000 0.470 4 Y N -0.804 119.507 120.300 0.018 0.000 2.688 4 Y HA -0.090 4.460 4.550 0.000 0.000 0.027 4 Y C 0.382 176.247 175.900 -0.058 0.000 1.920 4 Y CA 0.695 58.778 58.100 -0.028 0.000 1.290 4 Y CB -0.757 37.675 38.460 -0.046 0.000 1.952 4 Y HN 1.131 nan 8.280 nan 0.000 0.277 5 K N 0.000 120.407 120.400 0.012 0.000 0.000 5 K HA 0.000 4.320 4.320 0.000 0.000 0.000 5 K CA 0.000 56.258 56.287 -0.049 0.000 0.000 5 K CB 0.000 32.458 32.500 -0.069 0.000 0.000 5 K HN 0.000 nan 8.250 nan 0.000 0.000