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 3mlr_1_P DATA FIRST_RESID 303 DATA SEQUENCE TKKGIAIXXG PGRTLY 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 0.000 174.716 174.700 0.027 0.000 1.109 303 T CA 0.000 62.120 62.100 0.033 0.000 1.349 303 T CB 0.000 68.890 68.868 0.037 0.000 0.612 304 K N 0.100 120.507 120.400 0.011 0.000 2.439 304 K HA 0.106 4.426 4.320 0.001 0.000 0.197 304 K C 1.848 178.443 176.600 -0.008 0.000 1.041 304 K CA 0.619 56.907 56.287 0.002 0.000 0.970 304 K CB -0.040 32.456 32.500 -0.007 0.000 0.773 304 K HN 0.495 nan 8.250 nan 0.000 0.479 305 K N 1.346 121.738 120.400 -0.013 0.000 2.426 305 K HA 0.012 4.332 4.320 0.001 0.000 0.193 305 K C 0.496 177.112 176.600 0.027 0.000 1.028 305 K CA -0.097 56.152 56.287 -0.065 0.000 1.047 305 K CB 0.203 32.609 32.500 -0.158 0.000 0.821 305 K HN 0.091 nan 8.250 nan 0.000 0.513 306 G N 1.433 110.285 108.800 0.087 0.000 2.353 306 G HA2 0.204 4.164 3.960 0.001 0.000 0.239 306 G HA3 0.204 4.164 3.960 0.001 0.000 0.239 306 G C -0.509 174.460 174.900 0.115 0.000 1.295 306 G CA -0.178 45.003 45.100 0.136 0.000 0.884 306 G HN 0.252 nan 8.290 nan 0.000 0.537 307 I N 1.741 122.399 120.570 0.147 0.000 2.439 307 I HA 0.355 4.526 4.170 0.001 0.000 0.283 307 I C 0.348 176.503 176.117 0.063 0.000 1.023 307 I CA -0.781 60.581 61.300 0.102 0.000 1.100 307 I CB 1.956 40.038 38.000 0.137 0.000 1.238 307 I HN 0.557 nan 8.210 nan 0.000 0.445 308 A N 7.915 130.760 122.820 0.041 0.000 2.343 308 A HA 0.565 4.885 4.320 0.001 0.000 0.305 308 A C 0.192 177.787 177.584 0.018 0.000 1.308 308 A CA -0.381 51.671 52.037 0.024 0.000 0.949 308 A CB 0.005 19.016 19.000 0.019 0.000 1.148 308 A HN 0.512 nan 8.150 nan 0.000 0.545 313 P HA 0.315 nan 4.420 nan 0.000 0.262 313 P C 0.967 178.266 177.300 -0.002 0.000 1.182 313 P CA 1.861 64.960 63.100 -0.000 0.000 0.761 313 P CB 0.766 32.466 31.700 -0.000 0.000 0.795 314 G N 2.108 110.907 108.800 -0.002 0.000 2.233 314 G HA2 -0.290 3.670 3.960 0.001 0.000 0.270 314 G HA3 -0.290 3.670 3.960 0.001 0.000 0.270 314 G C 0.283 175.178 174.900 -0.007 0.000 1.011 314 G CA 0.195 45.293 45.100 -0.004 0.000 0.762 314 G HN 0.675 nan 8.290 nan 0.000 0.511 315 R N 0.191 120.687 120.500 -0.007 0.000 2.625 315 R HA 0.579 4.919 4.340 0.001 0.000 0.286 315 R C -0.774 175.519 176.300 -0.011 0.000 1.406 315 R CA -0.099 55.993 56.100 -0.013 0.000 1.052 315 R CB 0.714 31.006 30.300 -0.013 0.000 1.203 315 R HN 0.084 nan 8.270 nan 0.000 0.502 316 T N 4.389 118.934 114.554 -0.015 0.000 2.886 316 T HA 0.503 4.853 4.350 0.001 0.000 0.292 316 T C -0.562 174.118 174.700 -0.034 0.000 1.012 316 T CA -0.584 61.511 62.100 -0.008 0.000 0.982 316 T CB 1.258 70.131 68.868 0.009 0.000 1.018 316 T HN 0.263 nan 8.240 nan 0.000 0.451 317 L N 3.206 124.404 121.223 -0.042 0.000 2.344 317 L HA 0.638 4.978 4.340 0.001 0.000 0.272 317 L C -0.446 176.394 176.870 -0.049 0.000 1.035 317 L CA -0.890 53.846 54.840 -0.173 0.000 0.807 317 L CB 0.627 42.497 42.059 -0.315 0.000 1.237 317 L HN 0.821 nan 8.230 nan 0.000 0.442 318 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 318 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 318 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 318 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 318 Y HN 0.000 nan 8.280 nan 0.000 0.758