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 2zlf_1_B DATA FIRST_RESID 1 DATA SEQUENCE FTLDADF 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 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 2 T N 6.925 121.174 114.554 -0.508 0.000 2.916 2 T HA 0.521 4.871 4.350 0.000 0.000 0.298 2 T C -0.118 174.316 174.700 -0.444 0.000 1.031 2 T CA -0.545 61.362 62.100 -0.322 0.000 0.993 2 T CB 1.407 70.198 68.868 -0.129 0.000 1.045 2 T HN 0.672 nan 8.240 nan 0.000 0.454 3 L N 2.496 123.576 121.223 -0.238 0.000 2.616 3 L HA 0.366 4.706 4.340 0.000 0.000 0.229 3 L C -0.212 176.645 176.870 -0.022 0.000 1.110 3 L CA 0.109 54.862 54.840 -0.144 0.000 0.884 3 L CB 0.137 42.174 42.059 -0.036 0.000 1.115 3 L HN 0.641 nan 8.230 nan 0.000 0.481 4 D N 1.459 121.852 120.400 -0.011 0.000 2.479 4 D HA 0.540 5.180 4.640 0.000 0.000 0.247 4 D C -0.126 176.196 176.300 0.037 0.000 1.119 4 D CA 0.129 54.149 54.000 0.033 0.000 0.922 4 D CB 1.330 42.145 40.800 0.025 0.000 1.014 4 D HN 0.098 nan 8.370 nan 0.000 0.510 5 A N 1.421 124.297 122.820 0.093 0.000 2.515 5 A HA 0.515 4.835 4.320 0.000 0.000 0.296 5 A C -1.106 176.572 177.584 0.156 0.000 1.094 5 A CA -0.989 51.105 52.037 0.095 0.000 0.718 5 A CB 1.319 20.357 19.000 0.063 0.000 1.307 5 A HN 0.196 nan 8.150 nan 0.000 0.408 6 D N 1.806 122.255 120.400 0.081 0.000 2.342 6 D HA 0.493 5.133 4.640 0.000 0.000 0.260 6 D C -0.462 175.901 176.300 0.105 0.000 1.278 6 D CA 1.013 55.028 54.000 0.026 0.000 0.910 6 D CB -0.151 40.648 40.800 -0.001 0.000 1.079 6 D HN 0.406 nan 8.370 nan 0.000 0.496 7 F N 0.000 119.936 119.950 -0.023 0.000 2.286 7 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 7 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 7 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 7 F HN 0.000 nan 8.300 nan 0.000 0.574