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 3e3q_1_G DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 L N 0.140 121.373 121.223 0.017 0.000 2.448 2 L HA 0.618 4.958 4.340 0.000 0.000 0.258 2 L C 0.975 177.856 176.870 0.019 0.000 1.104 2 L CA -0.354 54.495 54.840 0.016 0.000 0.800 2 L CB 0.822 42.892 42.059 0.019 0.000 1.241 2 L HN 0.693 nan 8.230 nan 0.000 0.472 3 S N 1.535 117.241 115.700 0.011 0.000 2.572 3 S HA 0.326 4.796 4.470 0.000 0.000 0.279 3 S C -2.029 172.591 174.600 0.033 0.000 1.341 3 S CA -0.815 57.390 58.200 0.009 0.000 1.043 3 S CB 0.164 63.357 63.200 -0.012 0.000 0.887 3 S HN 0.516 nan 8.310 nan 0.000 0.516 4 P HA 0.136 nan 4.420 nan 0.000 0.272 4 P C -0.288 177.102 177.300 0.150 0.000 1.240 4 P CA -0.537 62.629 63.100 0.109 0.000 0.791 4 P CB 0.194 31.962 31.700 0.114 0.000 0.978 5 F N 3.062 123.047 119.950 0.058 0.000 2.612 5 F HA 0.052 4.579 4.527 -0.000 0.000 0.389 5 F C -1.424 174.446 175.800 0.117 0.000 1.055 5 F CA -0.725 57.317 58.000 0.070 0.000 1.232 5 F CB -0.141 38.898 39.000 0.065 0.000 1.044 5 F HN 0.239 nan 8.300 nan 0.000 0.560 6 P HA 0.136 nan 4.420 nan 0.000 0.276 6 P C -0.436 176.995 177.300 0.218 0.000 1.252 6 P CA -0.216 62.864 63.100 -0.033 0.000 0.802 6 P CB 0.674 32.277 31.700 -0.161 0.000 1.035 7 F N -0.173 119.776 119.950 -0.002 0.000 2.480 7 F HA 0.040 4.567 4.527 0.000 0.000 0.319 7 F C 1.354 177.163 175.800 0.015 0.000 1.230 7 F CA -0.675 57.352 58.000 0.045 0.000 1.285 7 F CB 0.366 39.385 39.000 0.032 0.000 1.208 7 F HN 0.179 nan 8.300 nan 0.000 0.579 8 D N 1.472 121.999 120.400 0.212 0.000 2.345 8 D HA 0.208 4.848 4.640 0.000 0.000 0.247 8 D C 0.095 176.455 176.300 0.099 0.000 1.108 8 D CA -0.224 53.846 54.000 0.116 0.000 0.894 8 D CB 0.975 41.820 40.800 0.075 0.000 1.203 8 D HN 0.015 nan 8.370 nan 0.000 0.430 9 L N 0.000 121.258 121.223 0.058 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.866 54.840 0.043 0.000 0.813 9 L CB 0.000 42.071 42.059 0.020 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502