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 1vwd_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQFc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.170 174.090 0.133 0.000 1.270 1 c CA 0.000 56.393 56.329 0.107 0.000 1.963 1 c CB 0.000 42.544 42.510 0.057 0.000 2.134 2 H N 4.619 123.785 119.070 0.161 0.000 2.732 2 H HA 0.190 nan 4.556 nan 0.000 0.351 2 H C -0.749 174.642 175.328 0.104 0.000 1.090 2 H CA -0.182 55.959 56.048 0.155 0.000 1.431 2 H CB 1.669 31.587 29.762 0.260 0.000 1.447 2 H HN 0.125 8.631 8.280 0.377 0.000 0.582 3 P HA -0.189 nan 4.420 nan 0.000 0.226 3 P C 0.166 177.418 177.300 -0.079 0.000 1.146 3 P CA 1.636 64.602 63.100 -0.223 0.000 0.773 3 P CB 0.052 31.574 31.700 -0.296 0.000 0.772 4 Q N -2.954 116.913 119.800 0.112 0.000 2.230 4 Q HA -0.209 nan 4.340 nan 0.000 0.202 4 Q C 1.001 176.618 176.000 -0.639 0.000 0.963 4 Q CA 2.383 57.943 55.803 -0.405 0.000 0.866 4 Q CB 0.571 28.766 28.738 -0.905 0.000 0.931 4 Q HN 0.071 8.800 8.270 0.881 0.069 0.452 5 F N -2.190 117.837 119.950 0.128 0.000 2.537 5 F HA 0.123 nan 4.527 nan 0.000 0.277 5 F C 0.807 176.636 175.800 0.047 0.000 1.013 5 F CA 0.630 58.672 58.000 0.070 0.000 1.332 5 F CB 1.797 40.837 39.000 0.067 0.000 1.108 5 F HN -0.435 7.835 8.300 0.048 0.058 0.679 6 c N 0.000 118.714 118.600 0.190 0.000 2.653 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c CA 0.000 56.390 56.329 0.102 0.000 1.963 6 c CB 0.000 42.569 42.510 0.098 0.000 2.134 6 c HN 0.000 8.360 8.230 0.217 0.000 0.568