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 2dyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSTAPPLPR 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 S N 0.306 116.006 115.700 -0.000 0.000 2.335 2 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 2 S C 0.353 174.953 174.600 -0.000 0.000 1.032 2 S CA 1.020 59.220 58.200 -0.000 0.000 0.985 2 S CB 0.243 63.443 63.200 -0.000 0.000 0.896 2 S HN -0.131 8.179 8.310 -0.000 0.000 0.445 3 T N 4.748 119.302 114.554 -0.000 0.000 2.831 3 T HA -0.093 4.257 4.350 -0.000 0.000 0.291 3 T C -1.453 173.247 174.700 -0.000 0.000 0.981 3 T CA 1.063 63.163 62.100 -0.000 0.000 1.174 3 T CB 0.317 69.185 68.868 -0.000 0.000 0.929 3 T HN -0.334 7.906 8.240 -0.000 0.000 0.532 4 A N 5.374 128.194 122.820 -0.000 0.000 2.594 4 A HA 0.312 4.632 4.320 -0.000 0.000 0.291 4 A C -2.530 175.054 177.584 -0.000 0.000 1.105 4 A CA -1.725 50.312 52.037 -0.000 0.000 0.694 4 A CB 1.428 20.428 19.000 -0.000 0.000 1.291 4 A HN -0.234 7.916 8.150 -0.000 0.000 0.410 5 P HA 0.305 4.725 4.420 -0.000 0.000 0.273 5 P C -1.886 175.414 177.300 -0.000 0.000 1.250 5 P CA -1.069 62.031 63.100 -0.000 0.000 0.793 5 P CB -0.718 30.982 31.700 -0.000 0.000 1.011 6 P HA 0.055 4.475 4.420 -0.000 0.000 0.274 6 P C -1.101 176.199 177.300 -0.000 0.000 1.260 6 P CA -0.490 62.611 63.100 -0.000 0.000 0.793 6 P CB 0.470 32.170 31.700 -0.000 0.000 1.048 7 L N 0.287 121.510 121.223 -0.000 0.000 2.357 7 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 7 L C -1.667 175.203 176.870 -0.000 0.000 1.080 7 L CA -2.374 52.466 54.840 -0.000 0.000 0.803 7 L CB -0.427 41.632 42.059 -0.000 0.000 1.174 7 L HN -0.011 8.219 8.230 -0.000 0.000 0.443 8 P HA 0.163 4.583 4.420 -0.000 0.000 0.271 8 P C -1.586 175.714 177.300 -0.000 0.000 1.233 8 P CA -0.293 62.807 63.100 -0.000 0.000 0.764 8 P CB 0.033 31.733 31.700 -0.000 0.000 0.825 9 R N 0.000 120.500 120.500 -0.000 0.000 2.786 9 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 9 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 9 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 9 R HN 0.000 8.270 8.270 -0.000 0.000 0.535