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 2v8c_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPPPPPGPPP PPG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.598 5.018 4.420 -0.000 0.000 0.278 2 P C -2.428 174.872 177.300 -0.000 0.000 1.266 2 P CA -0.961 62.139 63.100 -0.000 0.000 0.807 2 P CB 0.381 32.081 31.700 -0.000 0.000 1.094 3 P HA 0.204 4.624 4.420 -0.000 0.000 0.269 3 P C -2.278 175.022 177.300 -0.000 0.000 1.209 3 P CA -0.792 62.308 63.100 -0.000 0.000 0.776 3 P CB -0.700 31.000 31.700 -0.000 0.000 0.876 4 P HA 0.220 4.640 4.420 -0.000 0.000 0.272 4 P C -2.270 175.030 177.300 -0.000 0.000 1.230 4 P CA -1.050 62.050 63.100 -0.000 0.000 0.788 4 P CB -0.934 30.766 31.700 -0.000 0.000 0.949 5 P HA 0.148 4.568 4.420 -0.000 0.000 0.272 5 P C -1.633 175.667 177.300 -0.000 0.000 1.230 5 P CA -1.099 62.001 63.100 -0.000 0.000 0.788 5 P CB -0.575 31.125 31.700 -0.000 0.000 0.949 6 P HA 0.046 4.466 4.420 -0.000 0.000 0.223 6 P C 0.642 177.942 177.300 -0.000 0.000 1.151 6 P CA 1.015 64.115 63.100 -0.000 0.000 0.787 6 P CB 0.098 31.798 31.700 -0.000 0.000 0.788 7 G N -0.358 108.442 108.800 -0.000 0.000 2.341 7 G HA2 0.385 4.345 3.960 -0.000 0.000 0.299 7 G HA3 0.385 4.345 3.960 -0.000 0.000 0.299 7 G C -3.162 171.738 174.900 -0.000 0.000 1.274 7 G CA -0.744 44.356 45.100 -0.000 0.000 0.853 7 G HN -0.129 8.161 8.290 -0.000 0.000 0.493 8 P HA 0.351 4.771 4.420 -0.000 0.000 0.272 8 P C -2.174 175.126 177.300 -0.000 0.000 1.230 8 P CA -0.635 62.465 63.100 -0.000 0.000 0.788 8 P CB 0.091 31.791 31.700 -0.000 0.000 0.949 9 P HA 0.277 4.697 4.420 -0.000 0.000 0.274 9 P C -2.406 174.894 177.300 -0.000 0.000 1.260 9 P CA -0.997 62.103 63.100 -0.000 0.000 0.793 9 P CB -1.266 30.434 31.700 -0.000 0.000 1.048 10 P HA 0.231 4.651 4.420 -0.000 0.000 0.272 10 P C -2.206 175.094 177.300 -0.000 0.000 1.240 10 P CA -1.126 61.974 63.100 -0.000 0.000 0.791 10 P CB -1.370 30.330 31.700 -0.000 0.000 0.978 11 P HA 0.122 4.542 4.420 -0.000 0.000 0.266 11 P C -2.180 175.120 177.300 -0.000 0.000 1.195 11 P CA -0.714 62.386 63.100 -0.000 0.000 0.768 11 P CB -0.921 30.779 31.700 -0.000 0.000 0.838 12 P HA 0.150 4.570 4.420 -0.000 0.000 0.271 12 P C -0.366 176.934 177.300 -0.000 0.000 1.218 12 P CA 0.046 63.146 63.100 -0.000 0.000 0.780 12 P CB 0.898 32.598 31.700 -0.000 0.000 0.901 13 G N 0.000 108.800 108.800 -0.000 0.000 0.000 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.000