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 1o8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRcTKSIPPI cFPD 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 R N -0.260 120.270 120.500 0.049 0.000 2.686 2 R HA 0.448 4.791 4.340 0.005 0.000 0.286 2 R C -1.602 174.646 176.300 -0.087 0.000 0.969 2 R CA -1.442 54.674 56.100 0.027 0.000 0.898 2 R CB 3.538 33.902 30.300 0.107 0.000 1.183 2 R HN 0.420 9.158 8.270 0.095 -0.411 0.456 3 c N 1.036 119.557 118.600 -0.132 0.000 2.595 3 c HA 0.702 5.068 4.570 -0.531 -0.115 0.338 3 c C 0.344 174.319 174.090 -0.193 0.000 1.219 3 c CA -1.805 54.356 56.329 -0.279 0.000 1.811 3 c CB 3.147 45.543 42.510 -0.190 0.000 2.313 3 c HN 0.526 8.713 8.230 -0.072 0.000 0.499 4 T N 0.071 114.484 114.554 -0.235 0.000 2.912 4 T HA 0.151 4.488 4.350 -0.021 0.000 0.280 4 T C -0.918 173.746 174.700 -0.060 0.000 0.989 4 T CA -0.819 61.231 62.100 -0.082 0.000 0.995 4 T CB 1.010 69.850 68.868 -0.047 0.000 1.077 4 T HN 0.210 8.232 8.240 -0.364 0.000 0.531 5 K N 0.841 121.227 120.400 -0.022 0.000 3.239 5 K HA 0.191 4.493 4.320 -0.030 0.000 0.204 5 K C -1.008 175.587 176.600 -0.007 0.000 1.126 5 K CA -0.451 55.825 56.287 -0.020 0.000 0.948 5 K CB -0.898 31.594 32.500 -0.013 0.000 0.818 5 K HN 0.787 9.036 8.250 -0.002 0.000 0.480 6 S N -2.140 113.579 115.700 0.031 0.000 4.055 6 S HA -0.236 4.234 4.470 0.001 0.000 0.323 6 S C -2.172 172.426 174.600 -0.003 0.000 1.068 6 S CA 0.159 58.364 58.200 0.010 0.000 0.892 6 S CB -1.213 61.994 63.200 0.012 0.000 0.846 6 S HN 0.238 nan 8.310 nan 0.000 0.532 7 I N 0.521 121.091 120.570 -0.000 0.000 2.602 7 I HA 0.261 4.463 4.170 -0.010 -0.037 0.274 7 I C -2.174 173.941 176.117 -0.003 0.000 1.191 7 I CA -1.567 59.731 61.300 -0.004 0.000 1.068 7 I CB 1.329 39.329 38.000 0.001 0.000 1.274 7 I HN -0.614 7.600 8.210 0.007 0.000 0.485 8 P HA 0.402 4.812 4.420 -0.017 0.000 0.270 8 P C -2.504 174.781 177.300 -0.025 0.000 1.223 8 P CA -1.461 61.629 63.100 -0.017 0.000 0.785 8 P CB -0.767 30.921 31.700 -0.019 0.000 0.923 9 P HA -0.089 4.300 4.420 -0.046 0.004 0.269 9 P C -1.237 176.002 177.300 -0.101 0.000 1.215 9 P CA -0.351 62.711 63.100 -0.064 0.000 0.780 9 P CB 0.782 32.438 31.700 -0.074 0.000 0.898 10 I N 1.330 121.806 120.570 -0.157 0.000 2.441 10 I HA 0.205 4.281 4.170 -0.157 0.000 0.295 10 I C -0.249 175.494 176.117 -0.624 0.000 0.994 10 I CA -2.433 58.724 61.300 -0.238 0.000 1.144 10 I CB 1.794 39.755 38.000 -0.065 0.000 1.314 10 I HN 0.327 8.451 8.210 -0.143 0.000 0.445 11 c N 4.554 122.836 118.600 -0.529 0.000 2.358 11 c HA 0.263 4.444 4.570 -0.825 -0.106 0.354 11 c C -0.211 173.508 174.090 -0.617 0.000 1.183 11 c CA -0.936 55.005 56.329 -0.647 0.000 2.150 11 c CB 2.320 44.671 42.510 -0.265 0.000 2.361 11 c HN 0.384 8.438 8.230 -0.292 0.000 0.535 12 F N 0.226 120.176 119.950 -0.000 0.000 2.579 12 F HA 0.509 5.036 4.527 -0.000 0.000 0.324 12 F C -1.141 174.659 175.800 -0.000 0.000 1.058 12 F CA -3.540 54.460 58.000 -0.000 0.000 0.944 12 F CB -0.234 38.766 39.000 -0.000 0.000 1.245 12 F HN 0.484 8.561 8.300 -0.371 0.000 0.477 13 P HA -0.132 4.335 4.420 0.079 0.000 0.228 13 P C -1.584 175.773 177.300 0.094 0.000 1.151 13 P CA 1.297 64.461 63.100 0.107 0.000 0.770 13 P CB -0.446 31.302 31.700 0.080 0.000 0.786 14 D N 0.000 120.479 120.400 0.132 0.000 6.856 14 D HA 0.000 4.679 4.640 0.065 0.000 0.175 14 D CA 0.000 54.057 54.000 0.095 0.000 0.868 14 D CB 0.000 40.871 40.800 0.118 0.000 0.688 14 D HN 0.000 8.425 8.370 0.207 0.070 0.683