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 1kj3_1_Q DATA FIRST_RESID 1 DATA SEQUENCE KVITFIDL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.587 176.600 -0.021 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 V N 4.261 124.166 119.914 -0.015 0.000 2.881 2 V HA 0.323 4.443 4.120 0.000 0.000 0.303 2 V C 0.545 176.570 176.094 -0.114 0.000 1.070 2 V CA -0.334 61.948 62.300 -0.030 0.000 1.074 2 V CB 0.912 32.757 31.823 0.037 0.000 1.012 2 V HN 0.705 nan 8.190 nan 0.000 0.482 3 I N 3.625 124.049 120.570 -0.244 0.000 3.079 3 I HA 0.244 4.414 4.170 0.000 0.000 0.295 3 I C 0.384 176.212 176.117 -0.482 0.000 1.094 3 I CA -0.183 60.904 61.300 -0.355 0.000 1.295 3 I CB 1.545 39.279 38.000 -0.444 0.000 1.443 3 I HN 0.631 nan 8.210 nan 0.000 0.607 4 T N 5.160 119.492 114.554 -0.371 0.000 2.744 4 T HA 0.373 4.723 4.350 0.000 0.000 0.291 4 T C -0.568 173.933 174.700 -0.332 0.000 0.957 4 T CA -0.115 61.833 62.100 -0.254 0.000 1.002 4 T CB 0.091 68.896 68.868 -0.105 0.000 0.919 4 T HN 0.163 nan 8.240 nan 0.000 0.468 5 F N 3.628 123.578 119.950 -0.000 0.000 2.375 5 F HA 0.514 5.041 4.527 -0.000 0.000 0.333 5 F C 0.919 176.719 175.800 -0.000 0.000 1.104 5 F CA -1.195 56.805 58.000 -0.000 0.000 1.149 5 F CB 0.496 39.496 39.000 -0.000 0.000 1.190 5 F HN 0.448 nan 8.300 nan 0.000 0.533 6 I N -1.508 119.170 120.570 0.180 0.000 3.062 6 I HA 0.557 4.727 4.170 0.000 0.000 0.316 6 I C -0.605 175.572 176.117 0.099 0.000 1.041 6 I CA -1.135 60.226 61.300 0.102 0.000 1.069 6 I CB 1.077 39.112 38.000 0.058 0.000 1.300 6 I HN 0.272 nan 8.210 nan 0.000 0.518 7 D N 2.901 123.337 120.400 0.061 0.000 2.382 7 D HA 0.376 5.016 4.640 0.000 0.000 0.245 7 D C 0.198 176.520 176.300 0.036 0.000 1.120 7 D CA -0.029 53.996 54.000 0.043 0.000 0.890 7 D CB 1.304 42.121 40.800 0.028 0.000 1.201 7 D HN 0.407 nan 8.370 nan 0.000 0.433 8 L N 0.000 121.238 121.223 0.025 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.062 42.059 0.006 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502