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 1sle_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQGPPc 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 0.000 174.109 174.090 0.032 0.000 1.270 1 c CA 0.000 56.348 56.329 0.032 0.000 1.963 1 c CB 0.000 42.519 42.510 0.014 0.000 2.134 2 H N 6.833 125.903 119.070 -0.000 0.000 3.094 2 H HA 0.039 4.595 4.556 -0.000 0.000 0.320 2 H C -0.045 175.283 175.328 -0.000 0.000 1.000 2 H CA -0.853 55.195 56.048 -0.000 0.000 1.413 2 H CB 1.124 30.886 29.762 -0.000 0.000 1.405 2 H HN 0.040 8.423 8.280 0.172 0.000 0.586 3 P HA -0.150 nan 4.420 nan 0.000 0.226 3 P C 0.010 177.326 177.300 0.027 0.000 1.146 3 P CA 1.291 64.300 63.100 -0.152 0.000 0.773 3 P CB 0.098 31.677 31.700 -0.202 0.000 0.772 4 Q N -0.915 119.046 119.800 0.268 0.000 2.331 4 Q HA -0.069 nan 4.340 nan 0.000 0.203 4 Q C 1.031 177.106 176.000 0.126 0.000 0.944 4 Q CA 0.232 56.156 55.803 0.202 0.000 0.892 4 Q CB 0.808 29.680 28.738 0.224 0.000 0.983 4 Q HN -0.093 8.569 8.270 0.733 0.048 0.482 5 G N 1.357 110.241 108.800 0.140 0.000 2.553 5 G HA2 0.057 nan 3.960 nan 0.000 0.278 5 G HA3 0.057 nan 3.960 nan 0.000 0.278 5 G C -2.051 172.876 174.900 0.047 0.000 1.349 5 G CA -0.680 44.464 45.100 0.073 0.000 1.037 5 G HN -0.491 7.885 8.290 0.205 0.037 0.508 6 P HA 0.290 nan 4.420 nan 0.000 0.275 6 P C -2.382 174.929 177.300 0.018 0.000 1.270 6 P CA -0.905 62.207 63.100 0.021 0.000 0.791 6 P CB -1.009 30.701 31.700 0.016 0.000 1.089 7 P HA -0.009 nan 4.420 nan 0.000 0.264 7 P C -1.013 176.293 177.300 0.010 0.000 1.179 7 P CA 0.228 63.333 63.100 0.008 0.000 0.763 7 P CB 0.157 31.861 31.700 0.006 0.000 0.806 8 c N 0.000 118.605 118.600 0.009 0.000 2.653 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c CA 0.000 56.335 56.329 0.010 0.000 1.963 8 c CB 0.000 42.518 42.510 0.014 0.000 2.134 8 c HN 0.000 8.234 8.230 0.006 0.000 0.568