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 1vwn_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQFc 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 4.643 4.570 0.122 0.000 0.325 1 c C 0.000 174.211 174.090 0.202 0.000 1.270 1 c CA 0.000 56.406 56.329 0.128 0.000 1.963 1 c CB 0.000 42.570 42.510 0.101 0.000 2.134 2 H N 3.211 122.403 119.070 0.204 0.000 2.622 2 H HA 0.403 5.020 4.556 0.102 0.000 0.363 2 H C -1.127 174.273 175.328 0.119 0.000 1.151 2 H CA -1.333 54.819 56.048 0.174 0.000 1.184 2 H CB 2.915 32.823 29.762 0.244 0.000 1.643 2 H HN 0.174 8.728 8.280 0.456 0.000 0.531 3 P HA -0.288 4.344 4.420 -0.089 -0.266 0.217 3 P C 0.775 177.995 177.300 -0.134 0.000 1.148 3 P CA 1.762 64.743 63.100 -0.197 0.000 0.834 3 P CB 0.370 31.893 31.700 -0.295 0.000 0.783 4 Q N -2.933 116.819 119.800 -0.079 0.000 2.234 4 Q HA -0.264 3.895 4.340 -0.301 0.000 0.206 4 Q C 1.336 176.913 176.000 -0.704 0.000 0.980 4 Q CA 2.453 57.971 55.803 -0.475 0.000 0.869 4 Q CB 0.376 28.589 28.738 -0.874 0.000 0.912 4 Q HN -0.194 8.216 8.270 0.286 0.032 0.436 5 F N -2.949 117.080 119.950 0.131 0.000 2.490 5 F HA 0.104 4.662 4.527 0.052 0.000 0.280 5 F C 0.467 176.292 175.800 0.042 0.000 1.030 5 F CA 0.645 58.686 58.000 0.069 0.000 1.367 5 F CB 1.793 40.834 39.000 0.069 0.000 1.131 5 F HN 0.009 8.116 8.300 -0.063 0.155 0.632 6 c N 0.000 118.707 118.600 0.179 0.000 2.653 6 c HA 0.000 4.623 4.570 0.088 0.000 0.325 6 c CA 0.000 56.385 56.329 0.093 0.000 1.963 6 c CB 0.000 42.568 42.510 0.096 0.000 2.134 6 c HN 0.000 8.245 8.230 0.208 0.110 0.568