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 2j7i_1_D DATA FIRST_RESID 324 DATA SEQUENCE KGPPLPRPRV 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 324 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 324 K C 0.000 176.600 176.600 -0.000 0.000 0.988 324 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 324 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 325 G N 3.052 111.852 108.800 -0.000 0.000 2.907 325 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 325 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 325 G C -2.642 172.258 174.900 -0.000 0.000 1.115 325 G CA -0.612 44.488 45.100 -0.000 0.000 0.760 325 G HN 0.047 8.337 8.290 -0.000 0.000 0.620 326 P HA 0.353 4.773 4.420 -0.000 0.000 0.269 326 P C -2.144 175.156 177.300 -0.000 0.000 1.217 326 P CA -0.633 62.468 63.100 -0.000 0.000 0.783 326 P CB -0.367 31.333 31.700 -0.000 0.000 0.898 327 P HA 0.156 4.576 4.420 -0.000 0.000 0.268 327 P C -0.515 176.785 177.300 -0.000 0.000 1.208 327 P CA 0.096 63.196 63.100 -0.000 0.000 0.777 327 P CB 0.332 32.032 31.700 -0.000 0.000 0.875 328 L N 4.469 125.692 121.223 -0.000 0.000 2.280 328 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 328 L C -1.879 174.991 176.870 -0.000 0.000 1.023 328 L CA -1.811 53.029 54.840 -0.000 0.000 0.819 328 L CB 1.282 43.341 42.059 -0.000 0.000 1.212 328 L HN 0.393 8.623 8.230 -0.000 0.000 0.420 329 P HA 0.204 4.624 4.420 -0.000 0.000 0.279 329 P C -0.908 176.392 177.300 -0.000 0.000 1.239 329 P CA -0.660 62.440 63.100 -0.000 0.000 0.789 329 P CB 1.089 32.789 31.700 -0.000 0.000 0.933 330 R N 3.450 123.950 120.500 -0.000 0.000 2.442 330 R HA 0.183 4.523 4.340 -0.000 0.000 0.291 330 R C -1.576 174.724 176.300 -0.000 0.000 1.069 330 R CA -1.157 54.943 56.100 -0.000 0.000 1.022 330 R CB 0.063 30.363 30.300 -0.000 0.000 0.976 330 R HN 0.460 8.730 8.270 -0.000 0.000 0.443 331 P HA 0.039 4.459 4.420 -0.000 0.000 0.269 331 P C -0.639 176.661 177.300 -0.000 0.000 1.215 331 P CA 0.121 63.221 63.100 -0.000 0.000 0.780 331 P CB 1.001 32.701 31.700 -0.000 0.000 0.898 332 R N 0.608 121.108 120.500 -0.000 0.000 2.745 332 R HA 0.558 4.898 4.340 -0.000 0.000 0.214 332 R C 0.379 176.679 176.300 -0.000 0.000 1.456 332 R CA -0.519 55.581 56.100 -0.000 0.000 0.974 332 R CB -0.349 29.951 30.300 -0.000 0.000 2.210 332 R HN 0.534 8.804 8.270 -0.000 0.000 0.520 333 V N 0.000 119.914 119.914 -0.000 0.000 2.409 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 333 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 333 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 333 V HN 0.000 8.190 8.190 -0.000 0.000 0.556