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 1ox1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ScTRSIPPQc 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 c N 2.197 120.797 118.600 -0.000 0.000 2.802 2 c HA 0.910 5.480 4.570 -0.000 0.000 0.307 2 c C 0.974 175.064 174.090 -0.000 0.000 1.222 2 c CA -0.382 55.947 56.329 -0.000 0.000 1.580 2 c CB 1.613 44.123 42.510 -0.000 0.000 2.119 2 c HN 1.132 9.362 8.230 -0.000 0.000 0.479 3 T N -0.498 114.056 114.554 -0.000 0.000 2.813 3 T HA 0.290 4.640 4.350 -0.000 0.000 0.297 3 T C 0.238 174.938 174.700 -0.000 0.000 1.036 3 T CA -0.286 61.814 62.100 -0.000 0.000 1.044 3 T CB 0.393 69.261 68.868 -0.000 0.000 0.993 3 T HN 0.680 8.920 8.240 -0.000 0.000 0.535 4 R N 1.025 121.525 120.500 -0.000 0.000 3.179 4 R HA 0.283 4.623 4.340 -0.000 0.000 0.317 4 R C 0.429 176.729 176.300 -0.000 0.000 1.331 4 R CA -0.393 55.707 56.100 -0.000 0.000 1.184 4 R CB 0.010 30.310 30.300 -0.000 0.000 1.408 4 R HN 0.824 9.094 8.270 -0.000 0.000 0.598 5 S N -0.773 114.927 115.700 -0.000 0.000 2.758 5 S HA 0.538 5.008 4.470 -0.000 0.000 0.292 5 S C 0.165 174.765 174.600 -0.000 0.000 1.131 5 S CA -0.805 57.395 58.200 -0.000 0.000 0.997 5 S CB 1.519 64.719 63.200 -0.000 0.000 1.111 5 S HN 0.120 8.430 8.310 -0.000 0.000 0.552 6 I N 2.414 122.984 120.570 -0.000 0.000 2.390 6 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 6 I C -1.952 174.165 176.117 -0.000 0.000 1.016 6 I CA -1.677 59.623 61.300 -0.000 0.000 1.151 6 I CB 1.485 39.485 38.000 -0.000 0.000 1.293 6 I HN 0.643 8.853 8.210 -0.000 0.000 0.458 7 P HA 0.467 4.887 4.420 -0.000 0.000 0.278 7 P C -2.791 174.509 177.300 -0.000 0.000 1.258 7 P CA -1.493 61.607 63.100 -0.000 0.000 0.811 7 P CB 0.438 32.138 31.700 -0.000 0.000 1.063 8 P HA 0.160 4.580 4.420 -0.000 0.000 0.274 8 P C -0.897 176.403 177.300 -0.000 0.000 1.237 8 P CA -0.100 63.000 63.100 -0.000 0.000 0.793 8 P CB 0.785 32.485 31.700 -0.000 0.000 0.977 9 Q N 0.637 120.437 119.800 -0.000 0.000 2.341 9 Q HA 0.444 4.784 4.340 -0.000 0.000 0.268 9 Q C -0.681 175.319 176.000 -0.000 0.000 1.013 9 Q CA -0.476 55.327 55.803 -0.000 0.000 0.798 9 Q CB 1.180 29.918 28.738 -0.000 0.000 1.253 9 Q HN 0.483 8.753 8.270 -0.000 0.000 0.457 10 c N 0.000 118.600 118.600 -0.000 0.000 2.653 10 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 10 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 10 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 10 c HN 0.000 8.230 8.230 -0.000 0.000 0.568