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 3e50_1_D DATA FIRST_RESID 1 DATA SEQUENCE VVSHFXXXXD SHTQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.034 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 V N 3.131 123.070 119.914 0.041 0.000 2.614 2 V HA 0.371 4.491 4.120 0.000 0.000 0.291 2 V C 0.945 177.086 176.094 0.078 0.000 1.049 2 V CA 0.474 62.806 62.300 0.054 0.000 1.038 2 V CB 1.421 33.274 31.823 0.049 0.000 0.980 2 V HN 1.008 nan 8.190 nan 0.000 0.481 3 S N 2.350 118.103 115.700 0.088 0.000 2.558 3 S HA -0.092 4.378 4.470 0.000 0.000 0.293 3 S C 1.232 175.937 174.600 0.176 0.000 1.292 3 S CA -0.146 58.125 58.200 0.118 0.000 1.063 3 S CB -0.207 63.054 63.200 0.102 0.000 0.831 3 S HN 0.939 nan 8.310 nan 0.000 0.499 4 H N 4.570 123.686 119.070 0.077 0.000 2.568 4 H HA -0.079 4.477 4.556 0.000 0.000 0.287 4 H C 0.650 176.077 175.328 0.165 0.000 1.084 4 H CA 0.661 56.767 56.048 0.097 0.000 1.203 4 H CB -0.561 29.236 29.762 0.059 0.000 1.319 4 H HN 0.727 nan 8.280 nan 0.000 0.628 11 S N -0.202 115.487 115.700 -0.018 0.000 3.313 11 S HA 0.120 4.590 4.470 0.000 0.000 0.247 11 S C 0.626 175.110 174.600 -0.193 0.000 1.058 11 S CA -0.059 58.075 58.200 -0.111 0.000 0.794 11 S CB 0.431 63.552 63.200 -0.132 0.000 0.842 11 S HN 0.524 nan 8.310 nan 0.000 0.526 12 H N 1.672 120.744 119.070 0.005 0.000 2.505 12 H HA 0.377 4.933 4.556 0.000 0.000 0.358 12 H C 1.146 176.476 175.328 0.004 0.000 1.304 12 H CA 0.881 56.932 56.048 0.005 0.000 1.393 12 H CB 0.821 30.587 29.762 0.006 0.000 1.591 12 H HN 0.460 nan 8.280 nan 0.000 0.595 13 T N -1.865 112.777 114.554 0.148 0.000 3.039 13 T HA 0.130 4.480 4.350 0.000 0.000 0.250 13 T C 0.686 175.426 174.700 0.068 0.000 1.052 13 T CA 0.250 62.398 62.100 0.079 0.000 1.125 13 T CB 0.680 69.579 68.868 0.052 0.000 0.908 13 T HN 0.474 nan 8.240 nan 0.000 0.473 14 Q N 0.000 119.845 119.800 0.074 0.000 2.315 14 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 14 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 14 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 14 Q HN 0.000 nan 8.270 nan 0.000 0.481