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 1nb3_1_P DATA FIRST_RESID 76 DATA SEQUENCE EPQNCSAT 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 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 76 E C 0.000 176.600 176.600 -0.000 0.000 1.382 76 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 76 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 77 P HA 0.109 4.529 4.420 -0.000 0.000 0.271 77 P C -0.971 176.329 177.300 -0.000 0.000 1.218 77 P CA -0.282 62.818 63.100 -0.000 0.000 0.780 77 P CB 0.628 32.328 31.700 -0.000 0.000 0.901 78 Q N 1.820 121.620 119.800 -0.000 0.000 2.263 78 Q HA 0.079 4.419 4.340 -0.000 0.000 0.270 78 Q C 0.017 176.016 176.000 -0.000 0.000 1.104 78 Q CA 0.176 55.979 55.803 -0.000 0.000 0.909 78 Q CB 0.057 28.795 28.738 -0.000 0.000 1.214 78 Q HN 0.430 8.700 8.270 -0.000 0.000 0.400 79 N N 1.804 120.504 118.700 -0.000 0.000 2.422 79 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 79 N C -0.182 175.328 175.510 -0.000 0.000 1.063 79 N CA -0.174 52.876 53.050 -0.000 0.000 0.959 79 N CB 0.648 39.136 38.487 -0.000 0.000 1.087 79 N HN 0.773 9.153 8.380 -0.000 0.000 0.483 80 C N 1.663 120.963 119.300 -0.000 0.000 5.250 80 C HA 0.107 4.567 4.460 -0.000 0.000 0.280 80 C C -0.109 174.881 174.990 -0.000 0.000 0.781 80 C CA -0.045 58.974 59.018 -0.000 0.000 2.200 80 C CB -0.856 26.884 27.740 -0.000 0.000 1.744 80 C HN 0.581 8.811 8.230 -0.000 0.000 0.341 81 S N 1.158 116.858 115.700 -0.000 0.000 3.315 81 S HA 0.767 5.237 4.470 -0.000 0.000 0.195 81 S C 0.313 174.913 174.600 -0.000 0.000 1.394 81 S CA 1.007 59.206 58.200 -0.000 0.000 0.983 81 S CB 0.170 63.370 63.200 -0.000 0.000 1.370 81 S HN 1.237 9.547 8.310 -0.000 0.000 0.491 82 A N 2.633 125.453 122.820 -0.000 0.000 1.758 82 A HA 0.798 5.118 4.320 -0.000 0.000 0.172 82 A C 0.301 177.885 177.584 -0.000 0.000 1.924 82 A CA 0.271 52.308 52.037 -0.000 0.000 1.449 82 A CB 0.262 19.262 19.000 -0.000 0.000 1.075 82 A HN 0.694 8.844 8.150 -0.000 0.000 0.777 83 T N 0.000 114.554 114.554 -0.000 0.000 3.816 83 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 83 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 83 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 83 T HN 0.000 8.240 8.240 -0.000 0.000 0.658