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 2joa_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSRIWWV 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 D HA 0.000 4.653 4.640 0.022 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 S N 0.911 116.634 115.700 0.038 0.000 2.303 2 S HA -0.084 4.406 4.470 0.034 0.000 0.207 2 S C 0.125 174.775 174.600 0.084 0.000 1.025 2 S CA 0.301 58.528 58.200 0.045 0.000 0.953 2 S CB 0.230 63.450 63.200 0.034 0.000 0.932 2 S HN 0.197 8.529 8.310 0.036 0.000 0.472 3 R N 0.174 120.743 120.500 0.114 0.000 2.983 3 R HA -0.225 4.231 4.340 0.193 0.000 0.272 3 R C -1.595 174.900 176.300 0.325 0.000 0.926 3 R CA 0.060 56.291 56.100 0.218 0.000 0.667 3 R CB -0.789 29.658 30.300 0.245 0.000 1.540 3 R HN 0.147 8.467 8.270 0.084 0.000 0.467 4 I N -4.314 116.396 120.570 0.235 0.000 2.441 4 I HA 0.064 4.386 4.170 0.255 0.000 0.287 4 I C -0.139 176.193 176.117 0.359 0.000 1.049 4 I CA -0.190 61.258 61.300 0.246 0.000 1.381 4 I CB 0.394 38.442 38.000 0.081 0.000 1.409 4 I HN -0.395 7.898 8.210 0.140 0.000 0.523 5 W N 7.643 128.983 121.300 0.066 0.000 2.394 5 W HA 0.253 4.979 4.660 0.111 0.000 0.312 5 W C -0.633 176.001 176.519 0.192 0.000 0.981 5 W CA -1.746 55.663 57.345 0.107 0.000 1.519 5 W CB -0.133 29.371 29.460 0.073 0.000 1.304 5 W HN 0.106 8.565 8.180 0.465 0.000 0.412 6 W N 6.213 127.580 121.300 0.113 0.000 1.539 6 W HA -0.069 4.642 4.660 0.085 0.000 0.502 6 W C -0.570 175.992 176.519 0.072 0.000 0.689 6 W CA -0.847 56.541 57.345 0.073 0.000 2.088 6 W CB -1.257 28.217 29.460 0.023 0.000 1.686 6 W HN 0.390 8.780 8.180 0.351 0.000 0.211 7 V N 0.000 120.097 119.914 0.306 0.000 2.409 7 V HA 0.000 4.163 4.120 0.072 0.000 0.244 7 V CA 0.000 62.392 62.300 0.154 0.000 1.235 7 V CB 0.000 31.947 31.823 0.207 0.000 1.184 7 V HN 0.000 8.369 8.190 0.371 0.044 0.556