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 4gbq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPPPVPPRRR 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 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 P HA 0.328 4.748 4.420 -0.000 0.000 0.272 2 P C -2.196 175.104 177.300 -0.000 0.000 1.230 2 P CA -1.127 61.973 63.100 -0.000 0.000 0.788 2 P CB -0.349 31.351 31.700 -0.000 0.000 0.949 3 P HA 0.089 4.509 4.420 -0.000 0.000 0.269 3 P C -2.038 175.262 177.300 -0.000 0.000 1.217 3 P CA -0.910 62.190 63.100 -0.000 0.000 0.783 3 P CB -0.358 31.342 31.700 -0.000 0.000 0.898 4 P HA 0.005 4.425 4.420 -0.000 0.000 0.276 4 P C -0.764 176.536 177.300 -0.000 0.000 1.243 4 P CA -0.298 62.802 63.100 -0.000 0.000 0.768 4 P CB 0.212 31.913 31.700 -0.000 0.000 0.856 5 V N 5.356 125.270 119.914 -0.000 0.000 2.811 5 V HA 0.087 4.207 4.120 -0.000 0.000 0.302 5 V C -0.801 175.293 176.094 -0.000 0.000 1.063 5 V CA -1.410 60.890 62.300 -0.000 0.000 1.088 5 V CB -0.834 30.989 31.823 -0.000 0.000 0.982 5 V HN -0.044 8.146 8.190 -0.000 0.000 0.485 6 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 6 P C -2.390 174.910 177.300 -0.000 0.000 1.237 6 P CA -1.473 61.627 63.100 -0.000 0.000 0.793 6 P CB -0.125 31.575 31.700 -0.000 0.000 0.977 7 P HA 0.050 4.470 4.420 -0.000 0.000 0.276 7 P C -1.010 176.290 177.300 -0.000 0.000 1.253 7 P CA -0.155 62.945 63.100 -0.000 0.000 0.766 7 P CB 0.623 32.323 31.700 -0.000 0.000 0.845 8 R N 2.257 122.757 120.500 -0.000 0.000 2.679 8 R HA -0.010 4.330 4.340 -0.000 0.000 0.269 8 R C 0.034 176.334 176.300 -0.000 0.000 1.076 8 R CA -0.170 55.930 56.100 -0.000 0.000 1.160 8 R CB 0.377 30.677 30.300 -0.000 0.000 1.054 8 R HN 0.088 8.358 8.270 -0.000 0.000 0.507 9 R N -0.432 120.068 120.500 -0.000 0.000 3.407 9 R HA -0.291 4.049 4.340 -0.000 0.000 0.277 9 R C -0.771 175.529 176.300 -0.000 0.000 1.119 9 R CA 0.142 56.242 56.100 -0.000 0.000 0.750 9 R CB -1.736 28.564 30.300 -0.000 0.000 1.258 9 R HN 0.434 8.704 8.270 -0.000 0.000 0.432 10 R N 0.000 120.500 120.500 -0.000 0.000 2.786 10 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 10 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 10 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 10 R HN 0.000 8.270 8.270 -0.000 0.000 0.535