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 3m53_1_B DATA FIRST_RESID 186 DATA SEQUENCE SKSKDRKY 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 186 S HA 0.000 nan 4.470 nan 0.000 0.327 186 S C 0.000 174.680 174.600 0.133 0.000 1.055 186 S CA 0.000 58.322 58.200 0.204 0.000 1.107 186 S CB 0.000 63.307 63.200 0.179 0.000 0.593 187 K N 3.210 123.655 120.400 0.076 0.000 3.173 187 K HA 0.387 4.707 4.320 -0.001 0.000 0.255 187 K C -0.137 176.491 176.600 0.046 0.000 1.235 187 K CA 0.363 56.683 56.287 0.054 0.000 1.250 187 K CB 0.279 32.799 32.500 0.034 0.000 1.382 187 K HN 0.568 nan 8.250 nan 0.000 0.421 188 S N -0.571 115.164 115.700 0.058 0.000 2.588 188 S HA 0.422 4.892 4.470 -0.001 0.000 0.275 188 S C -0.706 173.916 174.600 0.038 0.000 1.130 188 S CA -1.225 56.995 58.200 0.033 0.000 0.855 188 S CB 1.736 64.945 63.200 0.014 0.000 1.116 188 S HN 0.096 nan 8.310 nan 0.000 0.472 189 K N 0.659 121.071 120.400 0.020 0.000 2.258 189 K HA 0.338 4.658 4.320 -0.001 0.000 0.264 189 K C -0.441 176.153 176.600 -0.010 0.000 1.007 189 K CA 0.100 56.398 56.287 0.018 0.000 0.941 189 K CB 0.065 32.572 32.500 0.011 0.000 0.966 189 K HN 0.839 nan 8.250 nan 0.000 0.480 190 D N 0.561 120.955 120.400 -0.010 0.000 2.907 190 D HA -0.164 4.475 4.640 -0.001 0.000 0.226 190 D C -0.586 175.638 176.300 -0.125 0.000 1.141 190 D CA 0.707 54.679 54.000 -0.046 0.000 0.779 190 D CB -0.511 40.270 40.800 -0.032 0.000 1.095 190 D HN 0.492 nan 8.370 nan 0.000 0.430 191 R N 0.243 120.600 120.500 -0.238 0.000 2.679 191 R HA 0.303 4.642 4.340 -0.001 0.000 0.269 191 R C 0.305 176.280 176.300 -0.541 0.000 1.076 191 R CA -0.095 55.736 56.100 -0.448 0.000 1.160 191 R CB 0.549 30.438 30.300 -0.686 0.000 1.054 191 R HN -0.225 nan 8.270 nan 0.000 0.507 192 K N 3.657 123.809 120.400 -0.414 0.000 3.141 192 K HA 0.100 4.420 4.320 -0.001 0.000 0.248 192 K C -0.662 175.816 176.600 -0.203 0.000 1.282 192 K CA -0.188 55.949 56.287 -0.251 0.000 1.251 192 K CB -0.684 31.741 32.500 -0.125 0.000 1.533 192 K HN 0.393 nan 8.250 nan 0.000 0.409 193 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 193 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 193 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 193 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758