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 3puk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRDRTHELRQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 R N -0.375 120.146 120.500 0.034 0.000 2.635 2 R HA 0.305 4.645 4.340 0.000 0.000 0.241 2 R C -0.803 175.511 176.300 0.023 0.000 0.941 2 R CA 0.720 56.834 56.100 0.023 0.000 1.014 2 R CB 0.793 31.107 30.300 0.023 0.000 1.517 2 R HN 0.681 nan 8.270 nan 0.000 0.594 3 D N 0.367 120.795 120.400 0.047 0.000 2.542 3 D HA 0.228 4.868 4.640 0.000 0.000 0.252 3 D C -0.499 175.788 176.300 -0.021 0.000 1.222 3 D CA -0.396 53.626 54.000 0.037 0.000 0.895 3 D CB 1.188 42.038 40.800 0.082 0.000 1.207 3 D HN 0.059 nan 8.370 nan 0.000 0.558 4 R N 2.268 122.675 120.500 -0.154 0.000 2.613 4 R HA 0.193 4.533 4.340 0.000 0.000 0.361 4 R C 1.052 177.103 176.300 -0.415 0.000 1.072 4 R CA -0.203 55.673 56.100 -0.372 0.000 1.089 4 R CB 0.552 30.738 30.300 -0.190 0.000 1.343 4 R HN 0.267 nan 8.270 nan 0.000 0.571 5 T N 0.559 114.940 114.554 -0.288 0.000 2.746 5 T HA -0.176 4.174 4.350 0.000 0.000 0.267 5 T C 1.514 176.124 174.700 -0.150 0.000 1.039 5 T CA 2.049 64.061 62.100 -0.147 0.000 1.142 5 T CB -0.222 68.629 68.868 -0.029 0.000 0.866 5 T HN 0.604 nan 8.240 nan 0.000 0.444 6 H N 2.276 121.345 119.070 -0.000 0.000 2.319 6 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 6 H C 2.079 177.407 175.328 -0.000 0.000 1.092 6 H CA 1.691 57.739 56.048 -0.000 0.000 1.302 6 H CB -0.643 29.119 29.762 -0.000 0.000 1.373 6 H HN 0.593 nan 8.280 nan 0.000 0.497 7 E N 1.939 121.994 120.200 -0.241 0.000 2.482 7 E HA -0.055 4.295 4.350 0.000 0.000 0.196 7 E C 2.003 178.556 176.600 -0.079 0.000 1.047 7 E CA 0.269 56.625 56.400 -0.074 0.000 0.869 7 E CB -0.007 29.643 29.700 -0.082 0.000 0.836 7 E HN 0.465 nan 8.360 nan 0.000 0.520 8 L N 1.960 123.116 121.223 -0.111 0.000 2.017 8 L HA -0.174 4.166 4.340 0.000 0.000 0.208 8 L C 2.247 179.097 176.870 -0.032 0.000 1.073 8 L CA 2.489 57.288 54.840 -0.069 0.000 0.745 8 L CB -0.350 41.667 42.059 -0.070 0.000 0.894 8 L HN 0.311 nan 8.230 nan 0.000 0.432 9 R N -0.538 119.951 120.500 -0.018 0.000 2.081 9 R HA 0.467 4.807 4.340 0.000 0.000 0.158 9 R C 0.614 176.918 176.300 0.007 0.000 1.886 9 R CA 0.541 56.639 56.100 -0.004 0.000 1.479 9 R CB -0.144 30.156 30.300 -0.001 0.000 1.254 9 R HN 0.213 nan 8.270 nan 0.000 0.475 10 Q N 0.000 119.810 119.800 0.017 0.000 2.315 10 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 10 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 10 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481