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 3dm1_1_D DATA FIRST_RESID 160 DATA SEQUENCE VHRARXTMSK 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 160 V HA 0.000 nan 4.120 nan 0.000 0.244 160 V C 0.000 175.947 176.094 -0.245 0.000 1.182 160 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 160 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 161 H N 3.521 122.591 119.070 -0.000 0.000 2.473 161 H HA 0.692 5.248 4.556 -0.000 0.000 0.327 161 H C -0.081 175.247 175.328 -0.000 0.000 1.105 161 H CA -0.337 55.711 56.048 -0.000 0.000 1.280 161 H CB 2.293 32.055 29.762 -0.000 0.000 1.450 161 H HN 0.496 nan 8.280 nan 0.000 0.492 162 R N 0.644 121.213 120.500 0.115 0.000 2.902 162 R HA 0.742 5.081 4.340 -0.001 0.000 0.258 162 R C -0.844 175.495 176.300 0.064 0.000 1.071 162 R CA -0.968 55.174 56.100 0.068 0.000 1.024 162 R CB 2.060 32.381 30.300 0.035 0.000 1.184 162 R HN 0.652 nan 8.270 nan 0.000 0.492 163 A N 0.449 123.293 122.820 0.039 0.000 2.413 163 A HA 0.790 5.109 4.320 -0.001 0.000 0.307 163 A C -0.182 177.414 177.584 0.020 0.000 1.087 163 A CA -0.625 51.428 52.037 0.028 0.000 0.750 163 A CB 1.311 20.322 19.000 0.018 0.000 1.296 163 A HN 0.808 nan 8.150 nan 0.000 0.423 167 M N 3.843 123.445 119.600 0.003 0.000 2.435 167 M HA 0.660 5.139 4.480 -0.001 0.000 0.344 167 M C -0.400 175.902 176.300 0.003 0.000 1.329 167 M CA -0.058 55.243 55.300 0.002 0.000 1.320 167 M CB 0.242 32.843 32.600 0.002 0.000 1.309 167 M HN 0.566 nan 8.290 nan 0.000 0.451 168 S N -0.183 115.519 115.700 0.003 0.000 2.643 168 S HA 0.752 5.221 4.470 -0.001 0.000 0.266 168 S C -0.474 174.128 174.600 0.003 0.000 1.130 168 S CA -1.103 57.099 58.200 0.003 0.000 0.817 168 S CB 1.000 64.203 63.200 0.003 0.000 1.107 168 S HN 0.535 nan 8.310 nan 0.000 0.471 169 K N 0.000 120.402 120.400 0.003 0.000 2.780 169 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 169 K CA 0.000 56.288 56.287 0.002 0.000 0.838 169 K CB 0.000 32.501 32.500 0.002 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543