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 2zc9_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.953 174.900 0.088 0.000 0.946 54 G CA 0.000 45.158 45.100 0.096 0.000 0.502 55 D N -0.613 119.861 120.400 0.124 0.000 2.449 55 D HA 0.327 4.968 4.640 0.001 0.000 0.210 55 D C -0.296 175.932 176.300 -0.120 0.000 1.094 55 D CA -0.452 53.541 54.000 -0.011 0.000 0.846 55 D CB 0.291 41.046 40.800 -0.076 0.000 1.003 55 D HN 0.051 nan 8.370 nan 0.000 0.504 56 F N 1.892 121.842 119.950 -0.000 0.000 2.394 56 F HA 0.269 4.796 4.527 -0.000 0.000 0.340 56 F C 0.909 176.709 175.800 -0.000 0.000 1.105 56 F CA -0.874 57.126 58.000 -0.000 0.000 1.124 56 F CB 1.001 40.001 39.000 -0.000 0.000 1.145 56 F HN -0.176 nan 8.300 nan 0.000 0.505 57 E N 3.587 123.856 120.200 0.115 0.000 2.414 57 E HA -0.011 4.339 4.350 0.001 0.000 0.263 57 E C -0.039 176.625 176.600 0.107 0.000 1.000 57 E CA -0.490 55.958 56.400 0.080 0.000 0.914 57 E CB 0.493 30.219 29.700 0.043 0.000 0.948 57 E HN 0.706 nan 8.360 nan 0.000 0.444 58 E N 5.526 125.769 120.200 0.071 0.000 2.413 58 E HA 0.001 4.352 4.350 0.001 0.000 0.263 58 E C 0.166 176.795 176.600 0.047 0.000 1.015 58 E CA -0.342 56.092 56.400 0.057 0.000 0.916 58 E CB 0.475 30.198 29.700 0.038 0.000 0.947 58 E HN 0.528 nan 8.360 nan 0.000 0.440 59 I N -0.367 120.225 120.570 0.038 0.000 2.797 59 I HA 0.450 4.621 4.170 0.001 0.000 0.310 59 I C -2.231 173.897 176.117 0.018 0.000 0.990 59 I CA -2.878 58.439 61.300 0.028 0.000 1.228 59 I CB 0.640 38.653 38.000 0.021 0.000 1.406 59 I HN 0.362 nan 8.210 nan 0.000 0.534 60 P HA 0.104 nan 4.420 nan 0.000 0.263 60 P C 0.139 177.443 177.300 0.007 0.000 1.195 60 P CA 0.137 63.243 63.100 0.010 0.000 0.762 60 P CB 0.578 32.283 31.700 0.009 0.000 0.799 61 E N 1.755 121.958 120.200 0.006 0.000 2.187 61 E HA -0.225 4.125 4.350 0.001 0.000 0.199 61 E C 0.836 177.437 176.600 0.001 0.000 1.004 61 E CA 0.982 57.384 56.400 0.003 0.000 0.813 61 E CB 0.016 29.718 29.700 0.003 0.000 0.736 61 E HN 0.664 nan 8.360 nan 0.000 0.468 62 E N 0.000 120.201 120.200 0.002 0.000 2.725 62 E HA 0.000 4.350 4.350 0.001 0.000 0.291 62 E CA 0.000 56.401 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440