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 3m57_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 0.000 174.674 174.600 0.124 0.000 1.055 186 S CA 0.000 58.297 58.200 0.162 0.000 1.107 186 S CB 0.000 63.300 63.200 0.166 0.000 0.593 187 K N 1.996 122.439 120.400 0.072 0.000 3.141 187 K HA 0.319 4.639 4.320 -0.001 0.000 0.248 187 K C -0.189 176.439 176.600 0.046 0.000 1.282 187 K CA -0.169 56.150 56.287 0.053 0.000 1.251 187 K CB 0.017 32.537 32.500 0.033 0.000 1.533 187 K HN 0.556 nan 8.250 nan 0.000 0.409 188 S N -0.568 115.167 115.700 0.059 0.000 2.588 188 S HA 0.416 4.886 4.470 -0.001 0.000 0.275 188 S C -0.687 173.936 174.600 0.038 0.000 1.130 188 S CA -1.211 57.009 58.200 0.034 0.000 0.855 188 S CB 1.759 64.969 63.200 0.015 0.000 1.116 188 S HN 0.113 nan 8.310 nan 0.000 0.472 189 K N 0.700 121.111 120.400 0.019 0.000 2.295 189 K HA 0.294 4.613 4.320 -0.001 0.000 0.270 189 K C -0.446 176.145 176.600 -0.016 0.000 1.011 189 K CA 0.145 56.441 56.287 0.014 0.000 0.953 189 K CB 0.072 32.577 32.500 0.009 0.000 0.956 189 K HN 0.852 nan 8.250 nan 0.000 0.477 190 D N 0.798 121.187 120.400 -0.019 0.000 2.870 190 D HA -0.185 4.455 4.640 -0.001 0.000 0.228 190 D C -0.589 175.624 176.300 -0.144 0.000 1.147 190 D CA 0.749 54.713 54.000 -0.060 0.000 0.757 190 D CB -0.503 40.273 40.800 -0.040 0.000 1.091 190 D HN 0.490 nan 8.370 nan 0.000 0.429 191 R N 0.432 120.775 120.500 -0.260 0.000 2.539 191 R HA 0.214 4.553 4.340 -0.001 0.000 0.275 191 R C -0.135 175.802 176.300 -0.606 0.000 1.077 191 R CA -0.297 55.529 56.100 -0.456 0.000 1.097 191 R CB 0.522 30.439 30.300 -0.639 0.000 1.018 191 R HN -0.196 nan 8.270 nan 0.000 0.483 192 K N 4.089 124.240 120.400 -0.415 0.000 2.267 192 K HA 0.133 4.453 4.320 -0.001 0.000 0.282 192 K C -0.821 175.596 176.600 -0.304 0.000 1.078 192 K CA -0.059 56.056 56.287 -0.287 0.000 0.903 192 K CB 0.398 32.819 32.500 -0.133 0.000 1.111 192 K HN 0.376 nan 8.250 nan 0.000 0.475 193 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