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 3loz_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSFSKD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.901 176.870 0.052 0.000 1.165 1 L CA 0.000 54.862 54.840 0.037 0.000 0.813 1 L CB 0.000 42.079 42.059 0.033 0.000 0.961 2 S N 3.250 118.992 115.700 0.069 0.000 2.536 2 S HA 0.804 5.264 4.470 -0.016 0.000 0.271 2 S C -1.320 173.367 174.600 0.144 0.000 1.134 2 S CA -0.648 57.605 58.200 0.087 0.000 0.897 2 S CB 2.046 65.272 63.200 0.044 0.000 1.094 2 S HN 0.672 nan 8.310 nan 0.000 0.473 3 F N 2.264 122.214 119.950 -0.000 0.000 2.569 3 F HA 0.785 5.312 4.527 -0.000 0.000 0.312 3 F C -0.711 175.089 175.800 -0.000 0.000 1.109 3 F CA -0.000 58.000 58.000 -0.000 0.000 0.919 3 F CB 2.122 41.122 39.000 -0.000 0.000 1.211 3 F HN 1.034 nan 8.300 nan 0.000 0.446 4 S N 5.286 120.392 115.700 -0.990 0.000 2.546 4 S HA 0.645 5.106 4.470 -0.016 0.000 0.274 4 S C -1.692 172.355 174.600 -0.921 0.000 1.121 4 S CA -0.937 56.804 58.200 -0.764 0.000 0.887 4 S CB 2.180 65.188 63.200 -0.321 0.000 1.094 4 S HN 0.906 nan 8.310 nan 0.000 0.474 5 K N 0.966 121.070 120.400 -0.494 0.000 2.464 5 K HA 0.457 4.768 4.320 -0.016 0.000 0.253 5 K C -1.459 175.076 176.600 -0.109 0.000 0.933 5 K CA -0.555 55.585 56.287 -0.244 0.000 0.801 5 K CB 1.537 33.998 32.500 -0.066 0.000 1.271 5 K HN 0.756 nan 8.250 nan 0.000 0.430 6 D N 0.000 120.354 120.400 -0.077 0.000 6.856 6 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 6 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 6 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 6 D HN 0.000 nan 8.370 nan 0.000 0.683