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 3mlt_1_C DATA FIRST_RESID 303 DATA SEQUENCE TRKSIHLXXG PGRAFY 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 303 T HA 0.000 nan 4.350 nan 0.000 0.228 303 T C 0.000 174.726 174.700 0.043 0.000 1.109 303 T CA 0.000 62.123 62.100 0.038 0.000 1.349 303 T CB 0.000 68.894 68.868 0.044 0.000 0.612 304 R N 0.364 120.878 120.500 0.024 0.000 2.586 304 R HA 0.308 4.648 4.340 0.000 0.000 0.336 304 R C 1.494 177.800 176.300 0.009 0.000 1.060 304 R CA -0.182 55.931 56.100 0.022 0.000 1.079 304 R CB 0.314 30.620 30.300 0.009 0.000 1.317 304 R HN 0.446 nan 8.270 nan 0.000 0.568 305 K N 0.784 121.187 120.400 0.006 0.000 2.374 305 K HA 0.103 4.423 4.320 0.000 0.000 0.202 305 K C -0.158 176.457 176.600 0.025 0.000 1.040 305 K CA 0.040 56.307 56.287 -0.034 0.000 1.085 305 K CB 0.681 33.119 32.500 -0.104 0.000 0.873 305 K HN 0.080 nan 8.250 nan 0.000 0.539 306 S N 0.884 116.627 115.700 0.071 0.000 2.531 306 S HA 0.293 4.763 4.470 0.000 0.000 0.279 306 S C 0.001 174.622 174.600 0.035 0.000 1.305 306 S CA -0.697 57.534 58.200 0.052 0.000 1.058 306 S CB 0.688 63.903 63.200 0.025 0.000 0.899 306 S HN 0.121 nan 8.310 nan 0.000 0.493 307 I N 3.198 123.764 120.570 -0.007 0.000 2.437 307 I HA 0.336 4.506 4.170 0.000 0.000 0.298 307 I C 0.272 176.269 176.117 -0.199 0.000 0.984 307 I CA -0.294 61.013 61.300 0.012 0.000 1.214 307 I CB 1.152 39.212 38.000 0.100 0.000 1.365 307 I HN 0.672 nan 8.210 nan 0.000 0.469 308 H N 6.303 125.415 119.070 0.069 0.000 2.727 308 H HA 0.423 4.979 4.556 -0.000 0.000 0.330 308 H C -0.675 174.678 175.328 0.041 0.000 0.986 308 H CA -0.882 55.197 56.048 0.052 0.000 1.251 308 H CB 1.475 31.261 29.762 0.040 0.000 1.493 308 H HN 0.378 nan 8.280 nan 0.000 0.515 313 P HA 0.375 nan 4.420 nan 0.000 0.271 313 P C 0.914 178.240 177.300 0.044 0.000 1.220 313 P CA 1.404 64.529 63.100 0.041 0.000 0.768 313 P CB 1.017 32.730 31.700 0.022 0.000 0.848 314 G N 2.947 111.781 108.800 0.057 0.000 2.179 314 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 314 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 314 G C 0.060 174.981 174.900 0.036 0.000 0.977 314 G CA 0.217 45.342 45.100 0.043 0.000 0.641 314 G HN 0.893 nan 8.290 nan 0.000 0.533 315 R N -1.491 119.038 120.500 0.049 0.000 2.515 315 R HA 0.802 5.142 4.340 0.000 0.000 0.291 315 R C -0.684 175.622 176.300 0.010 0.000 1.046 315 R CA -0.268 55.841 56.100 0.014 0.000 0.914 315 R CB 1.786 32.079 30.300 -0.011 0.000 1.191 315 R HN 1.422 nan 8.270 nan 0.000 0.435 316 A N 3.740 126.534 122.820 -0.043 0.000 2.500 316 A HA 0.500 4.820 4.320 0.000 0.000 0.288 316 A C -1.850 175.696 177.584 -0.062 0.000 1.045 316 A CA -0.674 51.270 52.037 -0.154 0.000 0.830 316 A CB 1.061 19.871 19.000 -0.316 0.000 1.337 316 A HN 0.574 nan 8.150 nan 0.000 0.400 317 F N 2.421 122.208 119.950 -0.272 0.000 2.403 317 F HA 0.780 5.307 4.527 0.000 0.000 0.326 317 F C 0.450 176.077 175.800 -0.288 0.000 1.081 317 F CA -0.733 57.042 58.000 -0.375 0.000 1.041 317 F CB 0.083 38.737 39.000 -0.576 0.000 1.234 317 F HN 0.801 nan 8.300 nan 0.000 0.503 318 Y N 0.000 120.178 120.300 -0.204 0.000 2.660 318 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 318 Y CA 0.000 57.913 58.100 -0.312 0.000 1.940 318 Y CB 0.000 38.255 38.460 -0.342 0.000 1.050 318 Y HN 0.000 nan 8.280 nan 0.000 0.758