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 2zvw_1_L DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH S 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.314 176.300 0.024 0.000 0.893 143 R CA 0.000 56.109 56.100 0.015 0.000 0.921 143 R CB 0.000 30.306 30.300 0.011 0.000 0.687 144 Q N 1.884 121.699 119.800 0.024 0.000 2.323 144 Q HA 0.392 4.732 4.340 -0.000 0.000 0.257 144 Q C 0.698 176.726 176.000 0.047 0.000 1.022 144 Q CA 0.705 56.529 55.803 0.035 0.000 0.919 144 Q CB 1.058 29.813 28.738 0.027 0.000 1.220 144 Q HN 1.010 nan 8.270 nan 0.000 0.427 145 T N 0.870 115.472 114.554 0.080 0.000 2.732 145 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 145 T C 0.160 174.938 174.700 0.130 0.000 0.993 145 T CA -0.284 61.883 62.100 0.112 0.000 0.966 145 T CB 0.793 69.803 68.868 0.237 0.000 1.047 145 T HN 0.645 nan 8.240 nan 0.000 0.527 146 S N 0.120 115.909 115.700 0.147 0.000 2.568 146 S HA 0.432 4.902 4.470 -0.000 0.000 0.293 146 S C 1.225 175.963 174.600 0.230 0.000 1.089 146 S CA -1.109 57.172 58.200 0.135 0.000 0.945 146 S CB 1.576 64.816 63.200 0.067 0.000 1.077 146 S HN 0.557 nan 8.310 nan 0.000 0.485 147 M N 2.062 121.772 119.600 0.184 0.000 2.143 147 M HA -0.110 4.370 4.480 -0.000 0.000 0.258 147 M C 2.365 178.797 176.300 0.219 0.000 1.071 147 M CA 2.403 57.830 55.300 0.211 0.000 1.088 147 M CB -2.144 30.544 32.600 0.145 0.000 1.360 147 M HN 1.035 nan 8.290 nan 0.000 0.404 148 T N -2.478 112.154 114.554 0.131 0.000 2.977 148 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 148 T C 1.018 175.713 174.700 -0.009 0.000 1.105 148 T CA 1.207 63.355 62.100 0.079 0.000 1.116 148 T CB -0.393 68.509 68.868 0.057 0.000 0.878 148 T HN 0.234 nan 8.240 nan 0.000 0.509 149 D N -0.012 120.321 120.400 -0.111 0.000 2.349 149 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 149 D C 0.512 176.324 176.300 -0.813 0.000 1.029 149 D CA 0.339 54.076 54.000 -0.438 0.000 0.879 149 D CB -0.070 40.367 40.800 -0.605 0.000 0.906 149 D HN 0.547 nan 8.370 nan 0.000 0.528 150 F N -1.571 118.239 119.950 -0.232 0.000 2.570 150 F HA 0.178 4.705 4.527 -0.000 0.000 0.290 150 F C 0.005 175.488 175.800 -0.529 0.000 0.910 150 F CA -0.327 57.393 58.000 -0.466 0.000 1.119 150 F CB 0.473 38.999 39.000 -0.789 0.000 0.922 150 F HN -0.267 nan 8.300 nan 0.000 0.703 151 Y N 0.484 120.856 120.300 0.119 0.000 2.446 151 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 151 Y C -0.127 175.734 175.900 -0.065 0.000 0.984 151 Y CA -2.046 56.007 58.100 -0.078 0.000 1.058 151 Y CB 0.506 38.938 38.460 -0.046 0.000 1.220 151 Y HN 0.037 nan 8.280 nan 0.000 0.455 152 H N -2.430 116.761 119.070 0.202 0.000 2.693 152 H HA 0.756 5.312 4.556 -0.000 0.000 0.348 152 H C -0.012 175.371 175.328 0.091 0.000 1.222 152 H CA -1.416 54.699 56.048 0.110 0.000 1.270 152 H CB 0.329 30.131 29.762 0.067 0.000 1.798 152 H HN 0.476 nan 8.280 nan 0.000 0.592 153 S N 0.000 115.853 115.700 0.255 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.294 58.200 0.157 0.000 0.000 153 S CB 0.000 63.261 63.200 0.102 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000