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 1ywh_1_N DATA FIRST_RESID 501 DATA SEQUENCE KSDXFXXYLW SSK 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.622 176.600 0.037 0.000 0.988 501 K CA 0.000 56.304 56.287 0.028 0.000 0.838 501 K CB 0.000 32.514 32.500 0.023 0.000 1.064 502 S N 1.566 117.291 115.700 0.042 0.000 2.576 502 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 502 S C -0.385 174.263 174.600 0.080 0.000 1.339 502 S CA -0.147 58.087 58.200 0.056 0.000 1.039 502 S CB 1.194 64.426 63.200 0.053 0.000 0.902 502 S HN 0.334 nan 8.310 nan 0.000 0.516 509 L N -0.266 120.807 121.223 -0.250 0.000 2.013 509 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 509 L C 1.328 177.952 176.870 -0.409 0.000 1.073 509 L CA 2.421 57.013 54.840 -0.414 0.000 0.753 509 L CB -0.406 41.380 42.059 -0.454 0.000 0.890 509 L HN 0.420 nan 8.230 nan 0.000 0.432 510 W N -2.389 118.859 121.300 -0.086 0.000 3.197 510 W HA 0.183 4.843 4.660 0.000 0.000 0.274 510 W C 2.074 178.539 176.519 -0.089 0.000 1.297 510 W CA 0.444 57.750 57.345 -0.065 0.000 1.662 510 W CB 0.227 29.664 29.460 -0.038 0.000 1.106 510 W HN -0.007 nan 8.180 nan 0.000 0.663 511 S N -1.247 114.460 115.700 0.011 0.000 2.648 511 S HA 0.008 4.478 4.470 -0.000 0.000 0.270 511 S C 0.790 175.280 174.600 -0.183 0.000 1.080 511 S CA -0.176 57.978 58.200 -0.077 0.000 1.159 511 S CB -0.299 62.840 63.200 -0.103 0.000 1.091 511 S HN 0.042 nan 8.310 nan 0.000 0.605 512 S N 2.704 118.269 115.700 -0.226 0.000 2.552 512 S HA 0.216 4.686 4.470 -0.000 0.000 0.289 512 S C 0.217 174.753 174.600 -0.107 0.000 1.304 512 S CA -0.088 57.981 58.200 -0.218 0.000 1.063 512 S CB 0.345 63.535 63.200 -0.018 0.000 0.848 512 S HN 0.147 nan 8.310 nan 0.000 0.499 513 K N 0.000 120.348 120.400 -0.087 0.000 0.000 513 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 513 K CA 0.000 56.260 56.287 -0.046 0.000 0.000 513 K CB 0.000 32.479 32.500 -0.034 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000