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 1kc5_1_P DATA FIRST_RESID 1 DATA SEQUENCE HQLDPAFG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.339 175.328 0.018 0.000 0.993 1 H CA 0.000 56.053 56.048 0.009 0.000 1.023 1 H CB 0.000 29.765 29.762 0.005 0.000 1.292 2 Q N 1.905 121.800 119.800 0.159 0.000 2.377 2 Q HA 0.357 4.696 4.340 -0.002 0.000 0.249 2 Q C -0.849 175.207 176.000 0.093 0.000 1.005 2 Q CA -0.813 55.047 55.803 0.096 0.000 0.912 2 Q CB 2.118 30.904 28.738 0.080 0.000 1.223 2 Q HN 0.210 nan 8.270 nan 0.000 0.459 3 L N 2.536 123.814 121.223 0.093 0.000 2.331 3 L HA 0.359 4.698 4.340 -0.002 0.000 0.275 3 L C 0.172 177.128 176.870 0.144 0.000 1.022 3 L CA -0.322 54.609 54.840 0.153 0.000 0.812 3 L CB 1.241 43.398 42.059 0.165 0.000 1.257 3 L HN 0.500 nan 8.230 nan 0.000 0.435 4 D N 2.734 123.248 120.400 0.191 0.000 2.368 4 D HA 0.121 4.760 4.640 -0.002 0.000 0.240 4 D C -1.448 174.844 176.300 -0.012 0.000 1.169 4 D CA -1.302 52.730 54.000 0.054 0.000 0.906 4 D CB 0.342 41.136 40.800 -0.010 0.000 1.187 4 D HN 0.298 nan 8.370 nan 0.000 0.435 5 P HA -0.245 nan 4.420 nan 0.000 0.217 5 P C 0.995 178.234 177.300 -0.101 0.000 1.162 5 P CA 2.363 65.426 63.100 -0.061 0.000 0.901 5 P CB 0.085 31.747 31.700 -0.064 0.000 0.793 6 A N -1.924 120.758 122.820 -0.230 0.000 2.019 6 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 6 A C 0.940 178.382 177.584 -0.238 0.000 1.164 6 A CA 0.932 52.786 52.037 -0.304 0.000 0.644 6 A CB -1.332 17.372 19.000 -0.493 0.000 0.805 6 A HN 0.167 nan 8.150 nan 0.000 0.449 7 F N 0.240 120.189 119.950 -0.002 0.000 2.411 7 F HA 0.486 5.013 4.527 0.000 0.000 0.355 7 F C 1.355 177.151 175.800 -0.006 0.000 1.117 7 F CA 0.133 58.132 58.000 -0.002 0.000 1.139 7 F CB 0.793 39.793 39.000 0.001 0.000 1.120 7 F HN 0.469 nan 8.300 nan 0.000 0.493 8 G N 0.000 108.919 108.800 0.198 0.000 5.446 8 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 8 G CA 0.000 45.158 45.100 0.097 0.000 0.502 8 G HN 0.000 nan 8.290 nan 0.000 0.925