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 1lvb_1_D DATA FIRST_RESID 301 DATA SEQUENCE TENLYFQSGT 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.692 174.700 -0.013 0.000 1.109 301 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 301 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 302 E N 2.813 123.005 120.200 -0.013 0.000 2.404 302 E HA 0.318 4.668 4.350 0.000 0.000 0.261 302 E C -0.271 176.317 176.600 -0.020 0.000 1.074 302 E CA -0.858 55.535 56.400 -0.012 0.000 0.917 302 E CB 0.448 30.143 29.700 -0.008 0.000 0.965 302 E HN 0.523 nan 8.360 nan 0.000 0.433 303 N N 1.475 120.166 118.700 -0.016 0.000 2.503 303 N HA 0.312 5.052 4.740 0.000 0.000 0.267 303 N C -0.315 175.181 175.510 -0.023 0.000 1.214 303 N CA -0.067 52.968 53.050 -0.025 0.000 0.959 303 N CB 0.695 39.172 38.487 -0.016 0.000 1.142 303 N HN 0.410 nan 8.380 nan 0.000 0.455 304 L N 0.228 121.416 121.223 -0.059 0.000 2.301 304 L HA 0.593 4.933 4.340 0.000 0.000 0.249 304 L C -1.108 175.725 176.870 -0.062 0.000 1.069 304 L CA -1.201 53.596 54.840 -0.072 0.000 0.865 304 L CB 1.425 43.378 42.059 -0.177 0.000 1.467 304 L HN 0.559 nan 8.230 nan 0.000 0.419 305 Y N -1.518 118.656 120.300 -0.210 0.000 2.470 305 Y HA 0.613 5.163 4.550 0.000 0.000 0.341 305 Y C -1.311 174.484 175.900 -0.174 0.000 1.021 305 Y CA -1.364 56.609 58.100 -0.212 0.000 1.025 305 Y CB 0.893 39.304 38.460 -0.082 0.000 1.266 305 Y HN 0.242 nan 8.280 nan 0.000 0.448 306 F N 3.050 122.983 119.950 -0.027 0.000 2.538 306 F HA 0.160 4.687 4.527 0.000 0.000 0.371 306 F C 1.091 176.816 175.800 -0.126 0.000 1.087 306 F CA 0.068 58.007 58.000 -0.102 0.000 1.250 306 F CB 1.020 40.013 39.000 -0.010 0.000 1.110 306 F HN 0.583 nan 8.300 nan 0.000 0.570 307 Q N 2.617 122.408 119.800 -0.015 0.000 2.642 307 Q HA 0.069 4.409 4.340 0.000 0.000 0.319 307 Q C 0.107 176.150 176.000 0.072 0.000 1.030 307 Q CA -0.404 55.389 55.803 -0.017 0.000 0.943 307 Q CB 0.053 28.727 28.738 -0.105 0.000 1.323 307 Q HN 0.686 nan 8.270 nan 0.000 0.419 308 S N -1.470 114.300 115.700 0.116 0.000 2.645 308 S HA 0.642 5.112 4.470 0.000 0.000 0.266 308 S C 0.539 175.190 174.600 0.084 0.000 1.258 308 S CA -0.630 57.612 58.200 0.071 0.000 0.990 308 S CB 1.724 64.952 63.200 0.047 0.000 0.967 308 S HN 0.295 nan 8.310 nan 0.000 0.556 309 G N 0.062 108.894 108.800 0.054 0.000 2.511 309 G HA2 0.549 4.509 3.960 0.000 0.000 0.316 309 G HA3 0.549 4.509 3.960 0.000 0.000 0.316 309 G C -0.108 174.819 174.900 0.045 0.000 1.210 309 G CA -0.786 44.345 45.100 0.052 0.000 0.969 309 G HN 0.792 nan 8.290 nan 0.000 0.492 310 T N 0.000 114.577 114.554 0.039 0.000 3.816 310 T HA 0.000 4.350 4.350 0.000 0.000 0.228 310 T CA 0.000 62.118 62.100 0.031 0.000 1.349 310 T CB 0.000 68.883 68.868 0.025 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658