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 3m54_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 0.000 174.662 174.600 0.103 0.000 1.055 186 S CA 0.000 58.282 58.200 0.137 0.000 1.107 186 S CB 0.000 63.295 63.200 0.159 0.000 0.593 187 K N 2.266 122.702 120.400 0.060 0.000 3.165 187 K HA 0.338 4.658 4.320 -0.000 0.000 0.259 187 K C -0.014 176.607 176.600 0.035 0.000 1.282 187 K CA -0.175 56.139 56.287 0.045 0.000 1.259 187 K CB -0.010 32.508 32.500 0.030 0.000 1.546 187 K HN 0.636 nan 8.250 nan 0.000 0.384 188 S N -0.675 115.050 115.700 0.041 0.000 2.579 188 S HA 0.387 4.857 4.470 -0.000 0.000 0.272 188 S C -0.755 173.858 174.600 0.021 0.000 1.141 188 S CA -1.266 56.947 58.200 0.021 0.000 0.843 188 S CB 1.602 64.806 63.200 0.006 0.000 1.122 188 S HN 0.124 nan 8.310 nan 0.000 0.468 189 K N 0.799 121.205 120.400 0.010 0.000 2.382 189 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 189 K C -0.437 176.153 176.600 -0.018 0.000 1.009 189 K CA 0.261 56.552 56.287 0.007 0.000 0.970 189 K CB 0.002 32.504 32.500 0.003 0.000 0.934 189 K HN 0.849 nan 8.250 nan 0.000 0.479 190 D N 0.845 121.233 120.400 -0.019 0.000 2.800 190 D HA -0.169 4.471 4.640 -0.000 0.000 0.232 190 D C -0.659 175.564 176.300 -0.127 0.000 1.137 190 D CA 0.706 54.674 54.000 -0.053 0.000 0.718 190 D CB -0.511 40.266 40.800 -0.038 0.000 1.084 190 D HN 0.484 nan 8.370 nan 0.000 0.432 191 R N 0.539 120.909 120.500 -0.215 0.000 2.539 191 R HA 0.304 4.644 4.340 -0.000 0.000 0.275 191 R C -0.272 175.662 176.300 -0.610 0.000 1.077 191 R CA -0.210 55.647 56.100 -0.406 0.000 1.097 191 R CB 0.577 30.576 30.300 -0.503 0.000 1.018 191 R HN -0.208 nan 8.270 nan 0.000 0.483 192 K N 4.128 124.259 120.400 -0.448 0.000 2.285 192 K HA 0.176 4.495 4.320 -0.000 0.000 0.286 192 K C -0.928 175.447 176.600 -0.376 0.000 1.072 192 K CA -0.023 56.063 56.287 -0.336 0.000 0.913 192 K CB 0.522 32.931 32.500 -0.152 0.000 1.067 192 K HN 0.434 nan 8.250 nan 0.000 0.479 193 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