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 1fgl_1_B DATA FIRST_RESID 6 DATA SEQUENCE VHAGPIAPGQ XR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.020 176.094 -0.124 0.000 1.182 6 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 6 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 7 H N 2.284 121.354 119.070 -0.000 0.000 2.527 7 H HA 0.333 4.889 4.556 -0.000 0.000 0.321 7 H C -0.615 174.713 175.328 -0.000 0.000 1.087 7 H CA -0.503 55.545 56.048 -0.000 0.000 1.337 7 H CB 1.084 30.846 29.762 -0.000 0.000 1.440 7 H HN 0.097 8.476 8.280 0.165 0.000 0.490 8 A N 1.875 124.755 122.820 0.100 0.000 2.346 8 A HA 0.120 nan 4.320 nan 0.000 0.252 8 A C -0.621 176.998 177.584 0.059 0.000 1.089 8 A CA 0.508 52.581 52.037 0.059 0.000 0.797 8 A CB 0.706 19.727 19.000 0.036 0.000 1.047 8 A HN 0.515 8.714 8.150 0.082 0.000 0.494 9 G N -0.868 107.954 108.800 0.036 0.000 2.334 9 G HA2 -0.123 nan 3.960 nan 0.000 0.566 9 G HA3 -0.123 nan 3.960 nan 0.000 0.566 9 G C -3.223 171.688 174.900 0.018 0.000 1.413 9 G CA -0.755 44.360 45.100 0.025 0.000 0.993 9 G HN 0.001 8.310 8.290 0.030 0.000 0.642 10 P HA 0.119 nan 4.420 nan 0.000 0.269 10 P C -0.680 176.625 177.300 0.007 0.000 1.209 10 P CA -0.474 62.632 63.100 0.009 0.000 0.776 10 P CB 0.732 32.436 31.700 0.006 0.000 0.876 11 I N 1.258 121.832 120.570 0.007 0.000 2.471 11 I HA -0.095 nan 4.170 nan 0.000 0.286 11 I C -0.270 175.848 176.117 0.002 0.000 1.079 11 I CA -1.548 59.755 61.300 0.005 0.000 1.398 11 I CB -1.237 36.767 38.000 0.006 0.000 1.403 11 I HN 0.035 8.249 8.210 0.007 0.000 0.530 12 A N 9.787 132.607 122.820 -0.000 0.000 2.407 12 A HA 0.216 nan 4.320 nan 0.000 0.248 12 A C -0.761 176.822 177.584 -0.002 0.000 1.082 12 A CA -1.581 50.455 52.037 -0.002 0.000 0.785 12 A CB -0.408 18.588 19.000 -0.006 0.000 1.020 12 A HN 0.180 8.716 8.150 -0.001 -0.386 0.489 13 P HA -0.280 nan 4.420 nan 0.000 0.218 13 P C 1.344 178.642 177.300 -0.002 0.000 1.154 13 P CA 2.919 66.018 63.100 -0.002 0.000 0.872 13 P CB 0.003 31.702 31.700 -0.002 0.000 0.790 14 G N -6.319 102.478 108.800 -0.003 0.000 2.448 14 G HA2 -0.130 nan 3.960 nan 0.000 0.218 14 G HA3 -0.130 nan 3.960 nan 0.000 0.218 14 G C 0.119 175.017 174.900 -0.003 0.000 1.135 14 G CA 0.007 45.104 45.100 -0.004 0.000 0.784 14 G HN 0.114 8.382 8.290 -0.004 0.020 0.543 17 R N 0.000 120.500 120.500 -0.001 0.000 2.786 17 R HA 0.000 4.340 4.340 0.001 0.000 0.208 17 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 17 R HN 0.000 8.269 8.270 -0.001 0.000 0.535