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_D 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 0.525 4.945 4.420 -0.000 0.000 0.281 3 P C -2.342 174.958 177.300 -0.000 0.000 1.249 3 P CA -0.883 62.217 63.100 -0.000 0.000 0.810 3 P CB 0.164 31.864 31.700 -0.000 0.000 1.008 4 P HA 0.371 4.791 4.420 -0.000 0.000 0.277 4 P C -2.583 174.717 177.300 -0.000 0.000 1.271 4 P CA -1.310 61.790 63.100 -0.000 0.000 0.795 4 P CB -1.028 30.672 31.700 -0.000 0.000 1.101 5 P HA 0.268 4.688 4.420 -0.000 0.000 0.275 5 P C -2.191 175.109 177.300 -0.000 0.000 1.228 5 P CA -1.040 62.060 63.100 -0.000 0.000 0.786 5 P CB -1.081 30.619 31.700 -0.000 0.000 0.927 6 P HA 0.185 4.605 4.420 -0.000 0.000 0.269 6 P C -2.268 175.032 177.300 -0.000 0.000 1.215 6 P CA -0.973 62.127 63.100 -0.000 0.000 0.780 6 P CB -0.723 30.977 31.700 -0.000 0.000 0.898 7 P HA 0.245 4.665 4.420 -0.000 0.000 0.274 7 P C -2.344 174.956 177.300 -0.000 0.000 1.246 7 P CA -1.369 61.731 63.100 -0.000 0.000 0.795 7 P CB -0.936 30.764 31.700 -0.000 0.000 1.006 8 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 8 P C -2.167 175.133 177.300 -0.000 0.000 1.204 8 P CA -0.742 62.358 63.100 -0.000 0.000 0.768 8 P CB -0.736 30.964 31.700 -0.000 0.000 0.842 9 P HA 0.367 4.787 4.420 -0.000 0.000 0.278 9 P C -2.338 174.962 177.300 -0.000 0.000 1.258 9 P CA -1.347 61.753 63.100 -0.000 0.000 0.811 9 P CB -0.597 31.103 31.700 -0.000 0.000 1.063 10 P HA 0.398 4.818 4.420 -0.000 0.000 0.278 10 P C -2.596 174.704 177.300 -0.000 0.000 1.266 10 P CA -1.858 61.242 63.100 -0.000 0.000 0.807 10 P CB -1.253 30.447 31.700 -0.000 0.000 1.094 11 P HA 0.144 4.564 4.420 -0.000 0.000 0.263 11 P C -1.940 175.360 177.300 -0.000 0.000 1.195 11 P CA -0.468 62.632 63.100 -0.000 0.000 0.762 11 P CB -0.969 30.731 31.700 -0.000 0.000 0.799 12 P HA 0.263 4.683 4.420 -0.000 0.000 0.274 12 P C -2.444 174.856 177.300 -0.000 0.000 1.260 12 P CA -1.032 62.068 63.100 -0.000 0.000 0.793 12 P CB -0.799 30.901 31.700 -0.000 0.000 1.048 13 P HA 0.372 4.792 4.420 -0.000 0.000 0.278 13 P C -2.441 174.859 177.300 -0.000 0.000 1.258 13 P CA -1.640 61.461 63.100 -0.000 0.000 0.811 13 P CB -1.413 30.287 31.700 -0.000 0.000 1.063 14 P HA -0.000 4.420 4.420 -0.000 0.000 0.261 14 P C -1.581 175.719 177.300 -0.000 0.000 1.173 14 P CA -0.389 62.711 63.100 -0.000 0.000 0.760 14 P CB -0.767 30.933 31.700 -0.000 0.000 0.783 15 P HA -0.066 4.354 4.420 -0.000 0.000 0.217 15 P C -1.404 175.896 177.300 -0.000 0.000 1.162 15 P CA 2.176 65.276 63.100 -0.000 0.000 0.901 15 P CB -1.418 30.282 31.700 -0.000 0.000 0.793 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