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 1cjf_1_C DATA FIRST_RESID 2 DATA SEQUENCE PPPPPPPPPP PPPPP 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 P HA 0.554 4.974 4.420 -0.000 0.000 0.279 3 P C -2.399 174.901 177.300 -0.000 0.000 1.252 3 P CA -0.852 62.248 63.100 -0.000 0.000 0.811 3 P CB 0.159 31.859 31.700 -0.000 0.000 1.035 4 P HA 0.386 4.806 4.420 -0.000 0.000 0.278 4 P C -2.598 174.702 177.300 -0.000 0.000 1.258 4 P CA -1.428 61.672 63.100 -0.000 0.000 0.811 4 P CB -0.770 30.930 31.700 -0.000 0.000 1.063 5 P HA 0.189 4.609 4.420 -0.000 0.000 0.269 5 P C -2.086 175.214 177.300 -0.000 0.000 1.209 5 P CA -0.669 62.431 63.100 -0.000 0.000 0.776 5 P CB -1.031 30.669 31.700 -0.000 0.000 0.876 6 P HA 0.190 4.610 4.420 -0.000 0.000 0.272 6 P C -2.269 175.031 177.300 -0.000 0.000 1.230 6 P CA -1.001 62.099 63.100 -0.000 0.000 0.788 6 P CB -0.744 30.956 31.700 -0.000 0.000 0.949 7 P HA 0.237 4.657 4.420 -0.000 0.000 0.274 7 P C -2.372 174.928 177.300 -0.000 0.000 1.246 7 P CA -1.369 61.731 63.100 -0.000 0.000 0.795 7 P CB -1.028 30.672 31.700 -0.000 0.000 1.006 8 P HA 0.199 4.619 4.420 -0.000 0.000 0.276 8 P C -2.152 175.148 177.300 -0.000 0.000 1.253 8 P CA -0.997 62.103 63.100 -0.000 0.000 0.766 8 P CB -0.569 31.131 31.700 -0.000 0.000 0.845 9 P HA 0.282 4.702 4.420 -0.000 0.000 0.274 9 P C -2.224 175.076 177.300 -0.000 0.000 1.231 9 P CA -1.113 61.987 63.100 -0.000 0.000 0.790 9 P CB -0.441 31.259 31.700 -0.000 0.000 0.951 10 P HA 0.367 4.787 4.420 -0.000 0.000 0.278 10 P C -2.562 174.738 177.300 -0.000 0.000 1.266 10 P CA -1.745 61.355 63.100 -0.000 0.000 0.807 10 P CB -1.196 30.504 31.700 -0.000 0.000 1.094 11 P HA 0.162 4.582 4.420 -0.000 0.000 0.264 11 P C -1.995 175.305 177.300 -0.000 0.000 1.193 11 P CA -0.470 62.630 63.100 -0.000 0.000 0.763 11 P CB -0.994 30.706 31.700 -0.000 0.000 0.810 12 P HA 0.360 4.780 4.420 -0.000 0.000 0.276 12 P C -2.456 174.844 177.300 -0.000 0.000 1.261 12 P CA -1.351 61.749 63.100 -0.000 0.000 0.800 12 P CB -0.728 30.971 31.700 -0.000 0.000 1.066 13 P HA 0.306 4.726 4.420 -0.000 0.000 0.274 13 P C -2.177 175.123 177.300 -0.000 0.000 1.246 13 P CA -1.108 61.992 63.100 -0.000 0.000 0.795 13 P CB -1.221 30.479 31.700 -0.000 0.000 1.006 14 P HA 0.248 4.668 4.420 -0.000 0.000 0.274 14 P C -2.330 174.970 177.300 -0.000 0.000 1.237 14 P CA -1.093 62.007 63.100 -0.000 0.000 0.793 14 P CB -0.767 30.933 31.700 -0.000 0.000 0.977 15 P HA 0.243 4.663 4.420 -0.000 0.000 0.274 15 P C -1.994 175.306 177.300 -0.000 0.000 1.237 15 P CA -0.913 62.187 63.100 -0.000 0.000 0.793 15 P CB -1.018 30.681 31.700 -0.000 0.000 0.977 16 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 16 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 16 P CB 0.000 31.700 31.700 -0.000 0.000 0.000