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 3lko_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPFDRTTIM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.859 54.840 0.032 0.000 0.813 1 L CB 0.000 42.076 42.059 0.029 0.000 0.961 2 P HA 0.377 nan 4.420 nan 0.000 0.278 2 P C -0.896 176.484 177.300 0.133 0.000 1.258 2 P CA -0.421 62.730 63.100 0.084 0.000 0.811 2 P CB 0.480 32.215 31.700 0.059 0.000 1.063 3 F N 2.289 122.239 119.950 -0.000 0.000 2.518 3 F HA 0.031 4.558 4.527 -0.000 0.000 0.359 3 F C 1.262 177.062 175.800 -0.000 0.000 1.118 3 F CA -0.307 57.693 58.000 -0.000 0.000 1.287 3 F CB 0.500 39.500 39.000 -0.000 0.000 1.132 3 F HN 0.395 nan 8.300 nan 0.000 0.587 4 D N 3.546 123.580 120.400 -0.610 0.000 2.389 4 D HA -0.002 4.638 4.640 0.000 0.000 0.206 4 D C 0.136 176.090 176.300 -0.577 0.000 1.055 4 D CA 0.192 53.931 54.000 -0.435 0.000 0.856 4 D CB -0.002 40.655 40.800 -0.238 0.000 0.957 4 D HN 0.261 nan 8.370 nan 0.000 0.509 5 R N 1.341 121.157 120.500 -1.140 0.000 2.312 5 R HA 0.366 4.706 4.340 0.000 0.000 0.311 5 R C 0.209 176.267 176.300 -0.403 0.000 1.004 5 R CA -0.250 55.434 56.100 -0.692 0.000 0.902 5 R CB 1.065 31.031 30.300 -0.558 0.000 1.073 5 R HN 0.145 nan 8.270 nan 0.000 0.457 6 T N -0.998 113.453 114.554 -0.170 0.000 2.909 6 T HA 0.528 4.878 4.350 0.000 0.000 0.289 6 T C -0.018 174.685 174.700 0.006 0.000 1.005 6 T CA -0.510 61.561 62.100 -0.048 0.000 1.084 6 T CB 1.306 70.150 68.868 -0.040 0.000 0.975 6 T HN 0.399 nan 8.240 nan 0.000 0.509 7 T N 2.686 117.269 114.554 0.050 0.000 3.170 7 T HA 0.358 4.708 4.350 0.000 0.000 0.315 7 T C 0.254 174.978 174.700 0.039 0.000 0.967 7 T CA -0.666 61.463 62.100 0.048 0.000 1.024 7 T CB 0.409 69.322 68.868 0.075 0.000 1.018 7 T HN 0.680 nan 8.240 nan 0.000 0.449 8 I N 3.636 124.221 120.570 0.024 0.000 2.845 8 I HA -0.002 4.168 4.170 0.000 0.000 0.296 8 I C 1.039 177.168 176.117 0.021 0.000 1.216 8 I CA 0.405 61.717 61.300 0.019 0.000 1.438 8 I CB 0.331 38.339 38.000 0.012 0.000 1.342 8 I HN 0.494 nan 8.210 nan 0.000 0.577 9 M N 0.000 119.612 119.600 0.019 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.018 0.000 0.988 9 M CB 0.000 32.610 32.600 0.016 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411