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 1jmq_1_P DATA FIRST_RESID 51 DATA SEQUENCE GTPPPPYTVG 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 51 G C 0.000 174.903 174.900 0.005 0.000 0.946 51 G CA 0.000 45.103 45.100 0.004 0.000 0.502 52 T N 1.650 116.208 114.554 0.006 0.000 2.907 52 T HA 0.069 4.423 4.350 0.007 0.000 0.344 52 T C -2.584 172.122 174.700 0.009 0.000 1.675 52 T CA -0.863 61.242 62.100 0.007 0.000 1.076 52 T CB 0.794 69.666 68.868 0.007 0.000 1.483 52 T HN -0.115 8.128 8.240 0.007 0.000 0.487 53 P HA 0.319 4.746 4.420 0.012 0.000 0.274 53 P C -1.850 175.461 177.300 0.018 0.000 1.237 53 P CA -1.087 62.021 63.100 0.013 0.000 0.793 53 P CB -0.404 31.303 31.700 0.012 0.000 0.977 54 P HA 0.133 4.570 4.420 0.028 0.000 0.274 54 P C -1.524 175.799 177.300 0.038 0.000 1.260 54 P CA -1.151 61.969 63.100 0.033 0.000 0.793 54 P CB -0.720 31.005 31.700 0.043 0.000 1.048 55 P HA 0.239 4.678 4.420 0.032 0.000 0.274 55 P C -1.373 175.970 177.300 0.073 0.000 1.260 55 P CA -1.044 62.082 63.100 0.044 0.000 0.793 55 P CB -1.100 30.618 31.700 0.029 0.000 1.048 56 P HA -0.051 4.420 4.420 0.085 0.000 0.249 56 P C -1.623 175.790 177.300 0.188 0.000 1.241 56 P CA 0.008 63.164 63.100 0.094 0.000 0.781 56 P CB 0.202 31.938 31.700 0.060 0.000 1.088 57 Y N -1.577 118.723 120.300 -0.000 0.000 2.503 57 Y HA -0.318 4.232 4.550 -0.000 0.000 0.051 57 Y C -1.511 174.389 175.900 -0.000 0.000 1.698 57 Y CA 0.865 58.965 58.100 -0.000 0.000 1.421 57 Y CB 0.139 38.599 38.460 -0.000 0.000 2.066 57 Y HN -0.274 7.990 8.280 0.131 0.095 0.253 58 T N 1.909 116.094 114.554 -0.615 0.000 2.653 58 T HA 0.070 4.429 4.350 0.015 0.000 0.306 58 T C -2.345 172.169 174.700 -0.310 0.000 1.426 58 T CA -0.542 61.417 62.100 -0.235 0.000 1.008 58 T CB 1.980 70.739 68.868 -0.181 0.000 1.692 58 T HN -0.007 7.161 8.240 -1.786 0.000 0.483 59 V N -0.208 119.643 119.914 -0.105 0.000 4.595 59 V HA 0.018 4.077 4.120 -0.103 0.000 0.378 59 V C -1.451 174.631 176.094 -0.020 0.000 1.195 59 V CA 0.172 62.444 62.300 -0.048 0.000 1.916 59 V CB 0.168 32.040 31.823 0.081 0.000 0.546 59 V HN 0.234 8.385 8.190 -0.064 0.000 0.480 60 G N 0.000 108.776 108.800 -0.040 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 60 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 60 G HN 0.000 8.250 8.290 -0.067 0.000 0.925