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_N 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 0.000 176.315 176.300 0.025 0.000 0.893 143 R CA 0.000 56.110 56.100 0.016 0.000 0.921 143 R CB 0.000 30.308 30.300 0.013 0.000 0.687 144 Q N 3.149 122.964 119.800 0.025 0.000 2.344 144 Q HA 0.388 4.728 4.340 -0.000 0.000 0.253 144 Q C 0.529 176.557 176.000 0.047 0.000 1.050 144 Q CA 0.632 56.456 55.803 0.034 0.000 0.912 144 Q CB 0.863 29.617 28.738 0.026 0.000 1.258 144 Q HN 0.691 nan 8.270 nan 0.000 0.443 145 T N 0.857 115.458 114.554 0.078 0.000 2.689 145 T HA 0.576 4.926 4.350 -0.000 0.000 0.308 145 T C 0.208 174.981 174.700 0.121 0.000 1.021 145 T CA -0.195 61.971 62.100 0.109 0.000 0.973 145 T CB 0.629 69.629 68.868 0.219 0.000 1.113 145 T HN 0.673 nan 8.240 nan 0.000 0.522 146 S N -0.414 115.372 115.700 0.144 0.000 2.570 146 S HA 0.435 4.905 4.470 -0.000 0.000 0.286 146 S C 1.130 175.859 174.600 0.215 0.000 1.099 146 S CA -1.109 57.169 58.200 0.129 0.000 0.913 146 S CB 1.601 64.841 63.200 0.068 0.000 1.085 146 S HN 0.557 nan 8.310 nan 0.000 0.480 147 M N 1.861 121.563 119.600 0.171 0.000 2.260 147 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 147 M C 2.180 178.599 176.300 0.199 0.000 1.066 147 M CA 2.099 57.519 55.300 0.199 0.000 1.082 147 M CB -1.977 30.713 32.600 0.150 0.000 1.388 147 M HN 1.010 nan 8.290 nan 0.000 0.419 148 T N -2.792 111.838 114.554 0.127 0.000 3.035 148 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 148 T C 1.167 175.864 174.700 -0.005 0.000 1.109 148 T CA 0.902 63.051 62.100 0.081 0.000 1.119 148 T CB -0.279 68.626 68.868 0.062 0.000 0.900 148 T HN 0.229 nan 8.240 nan 0.000 0.503 149 D N 0.209 120.556 120.400 -0.089 0.000 2.363 149 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 149 D C 0.758 176.620 176.300 -0.731 0.000 0.994 149 D CA 0.569 54.333 54.000 -0.393 0.000 0.890 149 D CB -0.062 40.413 40.800 -0.542 0.000 0.906 149 D HN 0.523 nan 8.370 nan 0.000 0.530 150 F N -1.537 118.271 119.950 -0.237 0.000 2.640 150 F HA 0.166 4.693 4.527 0.000 0.000 0.285 150 F C 0.193 175.660 175.800 -0.556 0.000 1.031 150 F CA -0.226 57.487 58.000 -0.479 0.000 1.240 150 F CB 0.424 38.946 39.000 -0.797 0.000 1.011 150 F HN -0.254 nan 8.300 nan 0.000 0.656 151 Y N -0.230 120.148 120.300 0.130 0.000 2.570 151 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 151 Y C -0.183 175.703 175.900 -0.022 0.000 1.014 151 Y CA -2.093 55.982 58.100 -0.043 0.000 1.063 151 Y CB 0.718 39.159 38.460 -0.031 0.000 1.272 151 Y HN 0.005 nan 8.280 nan 0.000 0.477 152 H N -2.636 116.562 119.070 0.213 0.000 2.855 152 H HA 0.683 5.239 4.556 0.000 0.000 0.363 152 H C 0.077 175.458 175.328 0.089 0.000 1.185 152 H CA -1.338 54.778 56.048 0.114 0.000 1.174 152 H CB 0.836 30.641 29.762 0.072 0.000 1.857 152 H HN 0.509 nan 8.280 nan 0.000 0.565 153 S N 0.000 115.869 115.700 0.282 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.306 58.200 0.177 0.000 0.000 153 S CB 0.000 63.265 63.200 0.109 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000