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 1slg_1_P DATA FIRST_RESID 1 DATA SEQUENCE FSHPQNT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.829 175.800 0.048 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.023 39.000 0.039 0.000 1.145 2 S N 1.581 117.380 115.700 0.164 0.000 2.774 2 S HA -0.200 4.270 4.470 -0.000 0.000 0.857 2 S C -2.462 172.099 174.600 -0.065 0.000 0.840 2 S CA 0.126 58.355 58.200 0.049 0.000 1.521 2 S CB -0.063 63.147 63.200 0.016 0.000 1.094 2 S HN 0.164 8.653 8.310 0.297 0.000 0.241 3 H N 5.798 124.802 119.070 -0.109 0.000 3.037 3 H HA 0.260 4.816 4.556 0.000 0.000 0.355 3 H C -1.553 173.733 175.328 -0.070 0.000 1.263 3 H CA -0.875 55.085 56.048 -0.147 0.000 1.129 3 H CB 1.976 31.653 29.762 -0.142 0.000 1.861 3 H HN 0.031 8.353 8.280 0.070 0.000 0.546 4 P HA -0.032 4.388 4.420 -0.000 0.000 0.223 4 P C 0.070 177.383 177.300 0.021 0.000 1.151 4 P CA 0.993 63.975 63.100 -0.197 0.000 0.787 4 P CB 0.444 31.991 31.700 -0.256 0.000 0.788 5 Q N -2.706 117.269 119.800 0.292 0.000 2.170 5 Q HA -0.246 4.094 4.340 -0.000 0.000 0.203 5 Q C 0.048 176.115 176.000 0.112 0.000 0.976 5 Q CA 1.731 57.663 55.803 0.216 0.000 0.858 5 Q CB 0.710 29.587 28.738 0.233 0.000 0.907 5 Q HN -0.057 8.658 8.270 0.830 0.053 0.433 6 N N -2.473 116.291 118.700 0.106 0.000 2.277 6 N HA 0.170 4.910 4.740 -0.000 0.000 0.286 6 N C -0.805 174.734 175.510 0.049 0.000 1.140 6 N CA -0.152 52.935 53.050 0.061 0.000 0.799 6 N CB 1.850 40.368 38.487 0.052 0.000 1.596 6 N HN -0.372 8.092 8.380 0.140 0.000 0.473 7 T N 0.000 114.573 114.554 0.031 0.000 3.816 7 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 7 T CA 0.000 62.112 62.100 0.021 0.000 1.349 7 T CB 0.000 68.882 68.868 0.022 0.000 0.612 7 T HN 0.000 8.257 8.240 0.028 0.000 0.658