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 3ch8_1_P DATA FIRST_RESID 6 DATA SEQUENCE PQPVDSWV 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.306 177.300 0.010 0.000 1.155 6 P CA 0.000 63.104 63.100 0.007 0.000 0.800 6 P CB 0.000 31.705 31.700 0.008 0.000 0.726 7 Q N -0.138 119.668 119.800 0.010 0.000 2.544 7 Q HA 0.681 5.017 4.340 -0.006 0.000 0.291 7 Q C -2.496 173.513 176.000 0.015 0.000 1.068 7 Q CA -1.686 54.125 55.803 0.013 0.000 0.785 7 Q CB 1.101 29.846 28.738 0.011 0.000 1.481 7 Q HN 0.287 nan 8.270 nan 0.000 0.430 8 P HA -0.001 nan 4.420 nan 0.000 0.271 8 P C 0.377 177.681 177.300 0.007 0.000 1.216 8 P CA -0.185 62.929 63.100 0.023 0.000 0.776 8 P CB 0.638 32.363 31.700 0.042 0.000 0.881 9 V N -1.226 118.687 119.914 -0.001 0.000 2.871 9 V HA 0.017 4.134 4.120 -0.006 0.000 0.256 9 V C 0.572 176.645 176.094 -0.036 0.000 1.082 9 V CA 1.035 63.326 62.300 -0.016 0.000 1.105 9 V CB -0.993 30.819 31.823 -0.019 0.000 0.713 9 V HN 0.626 nan 8.190 nan 0.000 0.473 10 D N -0.348 120.025 120.400 -0.046 0.000 2.433 10 D HA 0.533 5.170 4.640 -0.006 0.000 0.236 10 D C -0.948 175.299 176.300 -0.088 0.000 1.026 10 D CA -0.403 53.535 54.000 -0.102 0.000 0.884 10 D CB 2.165 42.858 40.800 -0.177 0.000 1.384 10 D HN 0.162 nan 8.370 nan 0.000 0.477 11 S N 0.148 115.769 115.700 -0.133 0.000 2.521 11 S HA 0.390 4.857 4.470 -0.006 0.000 0.295 11 S C -1.093 173.416 174.600 -0.152 0.000 1.098 11 S CA -0.829 57.338 58.200 -0.054 0.000 0.999 11 S CB 0.926 64.117 63.200 -0.014 0.000 1.034 11 S HN 0.404 nan 8.310 nan 0.000 0.483 12 W N 2.682 123.982 121.300 -0.000 0.000 2.316 12 W HA 0.542 5.202 4.660 -0.000 0.000 0.321 12 W C 0.349 176.868 176.519 -0.000 0.000 1.203 12 W CA -0.268 57.077 57.345 -0.000 0.000 1.214 12 W CB 0.746 30.206 29.460 -0.000 0.000 1.169 12 W HN 0.523 nan 8.180 nan 0.000 0.561 13 V N 0.000 120.029 119.914 0.192 0.000 2.409 13 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 13 V CA 0.000 62.378 62.300 0.129 0.000 1.235 13 V CB 0.000 31.850 31.823 0.044 0.000 1.184 13 V HN 0.000 nan 8.190 nan 0.000 0.556