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 1awv_1_L DATA FIRST_RESID 101 DATA SEQUENCE HVGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 V N 1.102 121.151 119.914 0.226 0.000 2.547 102 V HA 0.780 4.900 4.120 -0.000 0.000 0.299 102 V C 0.193 176.279 176.094 -0.013 0.000 1.040 102 V CA 0.370 62.715 62.300 0.075 0.000 0.913 102 V CB 1.262 33.134 31.823 0.082 0.000 0.992 102 V HN 1.042 nan 8.190 nan 0.000 0.449 103 G N 4.334 113.130 108.800 -0.006 0.000 2.760 103 G HA2 0.199 4.159 3.960 -0.000 0.000 0.540 103 G HA3 0.199 4.159 3.960 -0.000 0.000 0.540 103 G C -2.514 172.377 174.900 -0.014 0.000 1.476 103 G CA -0.834 44.253 45.100 -0.023 0.000 0.949 103 G HN 0.711 nan 8.290 nan 0.000 0.633 104 P HA 0.631 nan 4.420 nan 0.000 0.269 104 P C -0.017 177.277 177.300 -0.011 0.000 1.215 104 P CA -0.061 63.034 63.100 -0.007 0.000 0.780 104 P CB 1.084 32.780 31.700 -0.006 0.000 0.898 105 I N -1.914 118.652 120.570 -0.008 0.000 3.595 105 I HA 0.858 5.028 4.170 -0.000 0.000 0.289 105 I C -0.034 176.079 176.117 -0.006 0.000 1.145 105 I CA -1.194 60.100 61.300 -0.009 0.000 1.071 105 I CB 0.583 38.578 38.000 -0.008 0.000 1.364 105 I HN 0.732 nan 8.210 nan 0.000 0.486 106 A N 0.000 122.816 122.820 -0.006 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 106 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486