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_M 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 0.000 176.312 176.300 0.019 0.000 0.893 143 R CA 0.000 56.107 56.100 0.012 0.000 0.921 143 R CB 0.000 30.305 30.300 0.008 0.000 0.687 144 Q N 1.828 121.639 119.800 0.019 0.000 2.323 144 Q HA 0.396 4.736 4.340 0.000 0.000 0.257 144 Q C 0.729 176.752 176.000 0.039 0.000 1.022 144 Q CA 0.705 56.524 55.803 0.027 0.000 0.919 144 Q CB 1.077 29.827 28.738 0.020 0.000 1.220 144 Q HN 1.028 nan 8.270 nan 0.000 0.427 145 T N 0.731 115.326 114.554 0.069 0.000 2.689 145 T HA 0.565 4.915 4.350 0.000 0.000 0.308 145 T C 0.090 174.857 174.700 0.111 0.000 1.021 145 T CA -0.676 61.485 62.100 0.102 0.000 0.973 145 T CB 0.793 69.797 68.868 0.226 0.000 1.113 145 T HN 0.457 nan 8.240 nan 0.000 0.522 146 S N 0.050 115.830 115.700 0.132 0.000 2.634 146 S HA 0.427 4.897 4.470 0.000 0.000 0.296 146 S C 1.178 175.896 174.600 0.196 0.000 1.104 146 S CA -0.995 57.272 58.200 0.112 0.000 0.920 146 S CB 1.665 64.895 63.200 0.051 0.000 1.111 146 S HN 0.641 nan 8.310 nan 0.000 0.493 147 M N 1.776 121.450 119.600 0.124 0.000 2.229 147 M HA -0.069 4.411 4.480 0.000 0.000 0.264 147 M C 2.267 178.644 176.300 0.129 0.000 1.063 147 M CA 1.545 56.913 55.300 0.113 0.000 1.114 147 M CB -1.998 30.648 32.600 0.076 0.000 1.387 147 M HN 0.921 nan 8.290 nan 0.000 0.420 148 T N -2.286 112.324 114.554 0.094 0.000 3.007 148 T HA -0.108 4.242 4.350 0.000 0.000 0.270 148 T C 1.151 175.856 174.700 0.009 0.000 1.107 148 T CA 1.163 63.304 62.100 0.070 0.000 1.118 148 T CB -0.358 68.540 68.868 0.051 0.000 0.889 148 T HN 0.205 nan 8.240 nan 0.000 0.506 149 D N 0.226 120.582 120.400 -0.074 0.000 2.347 149 D HA 0.135 4.775 4.640 0.000 0.000 0.215 149 D C 0.962 176.920 176.300 -0.570 0.000 0.976 149 D CA 0.564 54.363 54.000 -0.335 0.000 0.884 149 D CB -0.132 40.364 40.800 -0.508 0.000 0.915 149 D HN 0.537 nan 8.370 nan 0.000 0.526 150 F N -1.299 118.542 119.950 -0.182 0.000 2.592 150 F HA 0.156 4.683 4.527 0.000 0.000 0.280 150 F C 0.172 175.902 175.800 -0.116 0.000 1.083 150 F CA -0.184 57.645 58.000 -0.285 0.000 1.365 150 F CB 0.347 38.944 39.000 -0.672 0.000 1.100 150 F HN -0.244 nan 8.300 nan 0.000 0.633 151 Y N 0.191 120.615 120.300 0.205 0.000 2.429 151 Y HA 0.441 4.991 4.550 0.000 0.000 0.342 151 Y C 0.074 176.017 175.900 0.071 0.000 1.004 151 Y CA -2.351 55.801 58.100 0.088 0.000 1.075 151 Y CB 0.126 38.608 38.460 0.037 0.000 1.214 151 Y HN 0.045 nan 8.280 nan 0.000 0.455 152 H N -1.603 117.590 119.070 0.205 0.000 2.559 152 H HA 0.766 5.322 4.556 0.000 0.000 0.343 152 H C 0.080 175.459 175.328 0.085 0.000 1.209 152 H CA -0.945 55.168 56.048 0.109 0.000 1.287 152 H CB 0.771 30.576 29.762 0.072 0.000 1.650 152 H HN 0.525 nan 8.280 nan 0.000 0.567 153 S N 0.000 115.839 115.700 0.231 0.000 0.000 153 S HA 0.000 4.470 4.470 0.000 0.000 0.000 153 S CA 0.000 58.285 58.200 0.141 0.000 0.000 153 S CB 0.000 63.271 63.200 0.118 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000