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_P 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 0.024 0.000 0.893 143 R CA 0.000 56.109 56.100 0.015 0.000 0.921 143 R CB 0.000 30.305 30.300 0.009 0.000 0.687 144 Q N 1.699 121.515 119.800 0.026 0.000 2.296 144 Q HA 0.411 4.751 4.340 -0.000 0.000 0.263 144 Q C 0.772 176.801 176.000 0.048 0.000 1.026 144 Q CA 0.787 56.613 55.803 0.038 0.000 0.912 144 Q CB 1.125 29.882 28.738 0.032 0.000 1.198 144 Q HN 1.059 nan 8.270 nan 0.000 0.407 145 T N 0.833 115.437 114.554 0.082 0.000 2.833 145 T HA 0.722 5.072 4.350 -0.000 0.000 0.312 145 T C 0.025 174.803 174.700 0.130 0.000 1.085 145 T CA -0.177 61.982 62.100 0.098 0.000 0.955 145 T CB 0.675 69.650 68.868 0.178 0.000 1.353 145 T HN 0.705 nan 8.240 nan 0.000 0.544 146 S N -0.855 114.940 115.700 0.159 0.000 2.579 146 S HA 0.423 4.893 4.470 -0.000 0.000 0.272 146 S C 1.051 175.813 174.600 0.271 0.000 1.141 146 S CA -1.072 57.225 58.200 0.162 0.000 0.843 146 S CB 1.505 64.751 63.200 0.077 0.000 1.122 146 S HN 0.514 nan 8.310 nan 0.000 0.468 147 M N 1.965 121.702 119.600 0.229 0.000 2.108 147 M HA -0.109 4.371 4.480 -0.000 0.000 0.257 147 M C 2.337 178.794 176.300 0.260 0.000 1.071 147 M CA 2.517 57.981 55.300 0.273 0.000 1.093 147 M CB -2.304 30.416 32.600 0.200 0.000 1.345 147 M HN 1.033 nan 8.290 nan 0.000 0.403 148 T N -2.365 112.278 114.554 0.148 0.000 2.977 148 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 148 T C 1.008 175.701 174.700 -0.012 0.000 1.105 148 T CA 1.200 63.353 62.100 0.088 0.000 1.116 148 T CB -0.377 68.526 68.868 0.059 0.000 0.878 148 T HN 0.238 nan 8.240 nan 0.000 0.509 149 D N -0.063 120.253 120.400 -0.141 0.000 2.340 149 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 149 D C 0.526 176.357 176.300 -0.781 0.000 1.039 149 D CA 0.267 53.990 54.000 -0.461 0.000 0.866 149 D CB -0.027 40.390 40.800 -0.639 0.000 0.913 149 D HN 0.534 nan 8.370 nan 0.000 0.523 150 F N -1.505 118.321 119.950 -0.207 0.000 2.570 150 F HA 0.192 4.719 4.527 -0.000 0.000 0.290 150 F C -0.021 175.518 175.800 -0.435 0.000 0.910 150 F CA -0.330 57.411 58.000 -0.431 0.000 1.119 150 F CB 0.438 38.961 39.000 -0.795 0.000 0.922 150 F HN -0.269 nan 8.300 nan 0.000 0.703 151 Y N 0.461 120.900 120.300 0.231 0.000 2.446 151 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 151 Y C -0.051 175.902 175.900 0.090 0.000 0.984 151 Y CA -2.074 56.083 58.100 0.096 0.000 1.058 151 Y CB 0.379 38.861 38.460 0.036 0.000 1.220 151 Y HN 0.058 nan 8.280 nan 0.000 0.455 152 H N -2.027 117.163 119.070 0.200 0.000 2.615 152 H HA 0.757 5.313 4.556 -0.000 0.000 0.346 152 H C 0.030 175.414 175.328 0.093 0.000 1.200 152 H CA -1.128 54.987 56.048 0.111 0.000 1.264 152 H CB 0.762 30.565 29.762 0.068 0.000 1.699 152 H HN 0.509 nan 8.280 nan 0.000 0.567 153 S N 0.000 115.808 115.700 0.180 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.259 58.200 0.098 0.000 0.000 153 S CB 0.000 63.256 63.200 0.093 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000