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 2jdl_1_D DATA FIRST_RESID 3 DATA SEQUENCE DDMGFGLFD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.270 176.300 -0.050 0.000 2.045 3 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 3 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 4 D N -1.322 119.023 120.400 -0.092 0.000 2.516 4 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 4 D C 0.979 177.179 176.300 -0.166 0.000 1.246 4 D CA 0.022 53.967 54.000 -0.092 0.000 0.808 4 D CB 0.719 41.474 40.800 -0.075 0.000 1.147 4 D HN 0.041 nan 8.370 nan 0.000 0.527 5 M N -0.405 119.014 119.600 -0.302 0.000 2.447 5 M HA 0.210 4.690 4.480 -0.000 0.000 0.264 5 M C 1.558 177.574 176.300 -0.474 0.000 1.095 5 M CA 0.847 55.759 55.300 -0.647 0.000 1.125 5 M CB -0.849 30.956 32.600 -1.325 0.000 1.389 5 M HN 0.152 nan 8.290 nan 0.000 0.459 6 G N 1.620 110.331 108.800 -0.147 0.000 2.321 6 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 6 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 6 G C -0.036 175.032 174.900 0.280 0.000 1.018 6 G CA -0.089 45.112 45.100 0.169 0.000 0.855 6 G HN 0.483 nan 8.290 nan 0.000 0.507 7 F N 0.315 120.348 119.950 0.139 0.000 2.533 7 F HA 0.352 4.879 4.527 -0.000 0.000 0.378 7 F C 1.714 177.571 175.800 0.094 0.000 1.070 7 F CA 0.707 58.772 58.000 0.108 0.000 1.172 7 F CB 0.810 39.847 39.000 0.061 0.000 1.085 7 F HN 0.512 nan 8.300 nan 0.000 0.552 8 G N 4.095 113.082 108.800 0.312 0.000 2.143 8 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 8 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 8 G C 0.306 175.255 174.900 0.082 0.000 0.991 8 G CA 0.116 45.313 45.100 0.162 0.000 0.689 8 G HN 0.667 nan 8.290 nan 0.000 0.522 9 L N -1.894 119.364 121.223 0.058 0.000 2.808 9 L HA 0.485 4.825 4.340 -0.000 0.000 0.246 9 L C 1.529 178.032 176.870 -0.611 0.000 1.153 9 L CA -0.304 54.389 54.840 -0.245 0.000 0.956 9 L CB -0.142 41.715 42.059 -0.337 0.000 1.270 9 L HN 0.175 nan 8.230 nan 0.000 0.528 10 F N -0.021 119.954 119.950 0.042 0.000 2.171 10 F HA 0.211 4.738 4.527 0.000 0.000 0.220 10 F C 1.148 176.965 175.800 0.029 0.000 1.118 10 F CA -0.592 57.428 58.000 0.033 0.000 1.229 10 F CB -0.401 38.620 39.000 0.035 0.000 1.616 10 F HN -0.048 nan 8.300 nan 0.000 0.477 11 D N 0.000 120.533 120.400 0.222 0.000 6.856 11 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 11 D CA 0.000 54.072 54.000 0.121 0.000 0.868 11 D CB 0.000 40.862 40.800 0.104 0.000 0.688 11 D HN 0.000 nan 8.370 nan 0.000 0.683