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 2ka9_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVVPFSSSV 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 Q HA 0.000 4.237 4.340 -0.172 0.000 0.214 1 Q C 0.000 175.843 176.000 -0.261 0.000 1.003 1 Q CA 0.000 55.672 55.803 -0.218 0.000 1.022 1 Q CB 0.000 28.656 28.738 -0.136 0.000 1.108 2 V N -1.240 118.525 119.914 -0.249 0.000 3.177 2 V HA 0.169 4.179 4.120 -0.184 0.000 0.219 2 V C -0.633 175.353 176.094 -0.180 0.000 1.344 2 V CA 0.701 62.890 62.300 -0.186 0.000 1.324 2 V CB 1.476 33.249 31.823 -0.084 0.000 1.165 2 V HN -0.085 7.972 8.190 -0.221 0.000 0.510 3 V N 0.221 120.053 119.914 -0.137 0.000 2.581 3 V HA 0.100 4.239 4.120 0.032 0.000 0.240 3 V C -1.440 174.626 176.094 -0.046 0.000 1.054 3 V CA 0.662 62.938 62.300 -0.041 0.000 1.076 3 V CB -0.836 30.981 31.823 -0.011 0.000 0.748 3 V HN -0.185 7.925 8.190 -0.132 0.000 0.474 4 P HA 0.094 4.537 4.420 0.039 0.000 0.285 4 P C -1.870 175.297 177.300 -0.221 0.000 1.259 4 P CA -0.080 62.974 63.100 -0.075 0.000 0.794 4 P CB 0.409 32.070 31.700 -0.065 0.000 0.940 5 F N 1.498 121.448 119.950 -0.000 0.000 2.661 5 F HA 0.203 4.730 4.527 -0.000 0.000 0.347 5 F C 0.539 176.339 175.800 -0.000 0.000 1.086 5 F CA -1.389 56.611 58.000 -0.000 0.000 1.016 5 F CB 1.551 40.551 39.000 -0.000 0.000 1.368 5 F HN -0.359 8.077 8.300 0.226 0.000 0.505 6 S N 0.435 116.285 115.700 0.250 0.000 2.576 6 S HA -0.024 4.498 4.470 0.085 0.000 0.272 6 S C -0.793 173.868 174.600 0.102 0.000 1.352 6 S CA -0.050 58.226 58.200 0.128 0.000 1.021 6 S CB 0.457 63.722 63.200 0.109 0.000 0.887 6 S HN -0.017 8.515 8.310 0.369 0.000 0.542 7 S N 0.320 116.057 115.700 0.062 0.000 2.461 7 S HA 0.108 4.608 4.470 0.049 0.000 0.322 7 S C -0.613 174.006 174.600 0.031 0.000 1.063 7 S CA -0.537 57.689 58.200 0.044 0.000 1.120 7 S CB 0.455 63.676 63.200 0.034 0.000 0.968 7 S HN 0.070 8.412 8.310 0.052 0.000 0.467 8 S N 8.650 124.364 115.700 0.025 0.000 2.642 8 S HA 0.218 4.697 4.470 0.016 0.000 0.309 8 S C -1.033 173.573 174.600 0.010 0.000 1.125 8 S CA -0.228 57.981 58.200 0.015 0.000 1.055 8 S CB -0.576 62.629 63.200 0.008 0.000 1.157 8 S HN 0.425 8.751 8.310 0.026 0.000 0.513 9 V N 0.000 119.920 119.914 0.010 0.000 2.409 9 V HA 0.000 4.123 4.120 0.006 0.000 0.244 9 V CA 0.000 62.305 62.300 0.008 0.000 1.235 9 V CB 0.000 31.828 31.823 0.009 0.000 1.184 9 V HN 0.000 8.197 8.190 0.012 0.000 0.556