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 1jk4_1_B DATA FIRST_RESID 1 DATA SEQUENCE cYFQNc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.949 174.090 -0.235 0.000 1.270 1 c CA 0.000 56.190 56.329 -0.232 0.000 1.963 1 c CB 0.000 42.464 42.510 -0.077 0.000 2.134 2 Y N 1.932 122.269 120.300 0.060 0.000 2.465 2 Y HA 0.328 4.878 4.550 0.000 0.000 0.331 2 Y C 1.633 177.613 175.900 0.132 0.000 1.102 2 Y CA 0.342 58.498 58.100 0.094 0.000 1.358 2 Y CB 0.190 38.691 38.460 0.067 0.000 1.213 2 Y HN 0.778 nan 8.280 nan 0.000 0.525 3 F N 2.077 122.105 119.950 0.129 0.000 2.064 3 F HA -0.424 4.103 4.527 0.000 0.000 0.292 3 F C 2.016 177.854 175.800 0.064 0.000 1.107 3 F CA 2.213 60.256 58.000 0.072 0.000 1.243 3 F CB -0.091 38.949 39.000 0.066 0.000 0.949 3 F HN 0.556 nan 8.300 nan 0.000 0.506 4 Q N -0.607 119.216 119.800 0.038 0.000 2.482 4 Q HA -0.089 4.251 4.340 0.000 0.000 0.209 4 Q C 1.389 177.367 176.000 -0.036 0.000 0.961 4 Q CA 1.041 56.790 55.803 -0.090 0.000 0.945 4 Q CB -0.520 28.228 28.738 0.017 0.000 1.012 4 Q HN 0.642 nan 8.270 nan 0.000 0.515 5 N N -0.934 117.786 118.700 0.032 0.000 2.407 5 N HA -0.009 4.732 4.740 0.000 0.000 0.182 5 N C 0.330 175.843 175.510 0.004 0.000 1.079 5 N CA 0.001 53.080 53.050 0.048 0.000 0.882 5 N CB 0.518 39.092 38.487 0.145 0.000 1.106 5 N HN 0.028 nan 8.380 nan 0.000 0.461 6 c N 0.000 118.588 118.600 -0.020 0.000 2.653 6 c HA 0.000 4.570 4.570 0.000 0.000 0.325 6 c CA 0.000 56.306 56.329 -0.037 0.000 1.963 6 c CB 0.000 42.488 42.510 -0.037 0.000 2.134 6 c HN 0.000 nan 8.230 nan 0.000 0.568