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 1bb0_1_C DATA FIRST_RESID 56 DATA SEQUENCE FEGIPGG 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 56 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 56 F C 0.000 175.800 175.800 -0.000 0.000 0.967 56 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 56 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 57 E N 2.710 122.964 120.200 0.089 0.000 2.376 57 E HA 0.440 4.791 4.350 0.002 0.000 0.266 57 E C 0.587 177.255 176.600 0.114 0.000 1.009 57 E CA -0.080 56.363 56.400 0.073 0.000 0.902 57 E CB 0.998 30.718 29.700 0.033 0.000 0.972 57 E HN 0.810 nan 8.360 nan 0.000 0.439 58 G N 3.866 112.714 108.800 0.081 0.000 2.562 58 G HA2 0.263 4.225 3.960 0.002 0.000 0.233 58 G HA3 0.263 4.225 3.960 0.002 0.000 0.233 58 G C -0.000 174.934 174.900 0.057 0.000 1.266 58 G CA -0.011 45.129 45.100 0.066 0.000 0.852 58 G HN 0.653 nan 8.290 nan 0.000 0.581 59 I N -0.879 119.716 120.570 0.043 0.000 2.750 59 I HA 0.626 4.798 4.170 0.002 0.000 0.308 59 I C -2.146 173.983 176.117 0.020 0.000 1.016 59 I CA -2.794 58.526 61.300 0.033 0.000 1.098 59 I CB 0.939 38.955 38.000 0.027 0.000 1.279 59 I HN 0.284 nan 8.210 nan 0.000 0.454 60 P HA 0.118 nan 4.420 nan 0.000 0.263 60 P C 0.927 178.231 177.300 0.007 0.000 1.168 60 P CA 0.120 63.227 63.100 0.011 0.000 0.759 60 P CB 0.457 32.163 31.700 0.010 0.000 0.782 61 G N 2.102 110.905 108.800 0.006 0.000 2.484 61 G HA2 0.035 3.996 3.960 0.002 0.000 0.218 61 G HA3 0.035 3.996 3.960 0.002 0.000 0.218 61 G C 0.873 175.774 174.900 0.001 0.000 1.130 61 G CA 0.446 45.548 45.100 0.003 0.000 0.784 61 G HN 0.772 nan 8.290 nan 0.000 0.543 62 G N 0.000 108.801 108.800 0.002 0.000 5.446 62 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 62 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 62 G CA 0.000 45.100 45.100 0.001 0.000 0.502 62 G HN 0.000 nan 8.290 nan 0.000 0.925