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_O 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 0.000 176.316 176.300 0.027 0.000 0.893 143 R CA 0.000 56.110 56.100 0.017 0.000 0.921 143 R CB 0.000 30.308 30.300 0.013 0.000 0.687 144 Q N 1.703 121.519 119.800 0.027 0.000 2.296 144 Q HA 0.464 4.804 4.340 -0.000 0.000 0.262 144 Q C 0.675 176.705 176.000 0.050 0.000 0.981 144 Q CA 0.914 56.741 55.803 0.039 0.000 0.905 144 Q CB 1.256 30.014 28.738 0.033 0.000 1.186 144 Q HN 1.003 nan 8.270 nan 0.000 0.399 145 T N 0.576 115.180 114.554 0.084 0.000 2.849 145 T HA 0.781 5.131 4.350 -0.000 0.000 0.276 145 T C -0.023 174.757 174.700 0.132 0.000 0.971 145 T CA -0.352 61.812 62.100 0.106 0.000 0.949 145 T CB 1.080 70.071 68.868 0.205 0.000 1.093 145 T HN 0.650 nan 8.240 nan 0.000 0.545 146 S N -0.210 115.574 115.700 0.140 0.000 2.599 146 S HA 0.433 4.903 4.470 -0.000 0.000 0.294 146 S C 1.184 175.937 174.600 0.255 0.000 1.094 146 S CA -1.079 57.209 58.200 0.147 0.000 0.931 146 S CB 1.508 64.751 63.200 0.072 0.000 1.093 146 S HN 0.552 nan 8.310 nan 0.000 0.488 147 M N 1.855 121.592 119.600 0.229 0.000 2.202 147 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 147 M C 2.288 178.751 176.300 0.273 0.000 1.063 147 M CA 2.230 57.703 55.300 0.289 0.000 1.097 147 M CB -2.088 30.638 32.600 0.210 0.000 1.382 147 M HN 1.018 nan 8.290 nan 0.000 0.413 148 T N -2.448 112.201 114.554 0.158 0.000 3.007 148 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 148 T C 1.162 175.871 174.700 0.015 0.000 1.107 148 T CA 1.113 63.280 62.100 0.112 0.000 1.118 148 T CB -0.360 68.556 68.868 0.080 0.000 0.889 148 T HN 0.236 nan 8.240 nan 0.000 0.506 149 D N 0.403 120.723 120.400 -0.134 0.000 2.348 149 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 149 D C 0.866 176.720 176.300 -0.744 0.000 0.970 149 D CA 0.675 54.390 54.000 -0.474 0.000 0.889 149 D CB -0.108 40.251 40.800 -0.735 0.000 0.912 149 D HN 0.581 nan 8.370 nan 0.000 0.524 150 F N -1.808 118.011 119.950 -0.219 0.000 2.699 150 F HA 0.195 4.722 4.527 -0.000 0.000 0.295 150 F C 0.102 175.551 175.800 -0.584 0.000 1.052 150 F CA -0.344 57.363 58.000 -0.487 0.000 1.239 150 F CB 0.444 38.938 39.000 -0.844 0.000 1.018 150 F HN -0.252 nan 8.300 nan 0.000 0.627 151 Y N -0.511 119.872 120.300 0.139 0.000 2.576 151 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 151 Y C -0.326 175.548 175.900 -0.044 0.000 1.018 151 Y CA -2.034 56.020 58.100 -0.077 0.000 1.050 151 Y CB 1.045 39.489 38.460 -0.027 0.000 1.280 151 Y HN 0.023 nan 8.280 nan 0.000 0.474 152 H N -2.992 116.208 119.070 0.217 0.000 2.933 152 H HA 0.674 5.230 4.556 -0.000 0.000 0.310 152 H C -0.506 174.875 175.328 0.088 0.000 1.351 152 H CA -1.291 54.828 56.048 0.118 0.000 1.137 152 H CB 0.184 29.989 29.762 0.072 0.000 1.853 152 H HN 0.528 nan 8.280 nan 0.000 0.539 153 S N 0.000 115.842 115.700 0.236 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.284 58.200 0.140 0.000 0.000 153 S CB 0.000 63.261 63.200 0.101 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000