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 1y49_5_A DATA FIRST_RESID 1 DATA SEQUENCE PFcNAFTGc 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 1 P HA 0.000 4.377 4.420 -0.072 0.000 0.216 1 P C 0.000 177.277 177.300 -0.038 0.000 1.155 1 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 1 P CB 0.000 31.488 31.700 -0.354 0.000 0.726 2 F N -2.372 117.576 119.950 -0.004 0.000 2.496 2 F HA 0.430 5.064 4.527 0.012 -0.100 0.341 2 F C 0.129 175.929 175.800 0.001 0.000 1.134 2 F CA -1.250 56.752 58.000 0.003 0.000 0.968 2 F CB 0.776 39.774 39.000 -0.003 0.000 1.205 2 F HN -0.324 7.280 8.300 -1.161 0.000 0.436 3 c N 3.273 121.936 118.600 0.105 0.000 2.443 3 c HA -0.114 4.452 4.570 -0.008 0.000 0.290 3 c C 0.371 174.542 174.090 0.136 0.000 1.476 3 c CA 1.048 57.415 56.329 0.063 0.000 1.772 3 c CB -1.050 41.487 42.510 0.045 0.000 1.714 3 c HN 0.552 8.794 8.230 0.108 0.053 0.562 4 N N -0.460 118.390 118.700 0.250 0.000 2.994 4 N HA -0.047 4.789 4.740 0.160 0.000 0.216 4 N C -1.274 174.407 175.510 0.286 0.000 1.166 4 N CA 1.069 54.252 53.050 0.221 0.000 1.155 4 N CB 0.685 39.280 38.487 0.180 0.000 1.489 4 N HN -0.229 8.258 8.380 0.333 0.093 0.556 5 A N -5.338 117.560 122.820 0.131 0.000 2.402 5 A HA -0.056 3.754 4.320 -0.850 0.000 0.220 5 A C -1.588 175.526 177.584 -0.784 0.000 2.882 5 A CA 0.378 52.169 52.037 -0.410 0.000 1.576 5 A CB -0.535 18.309 19.000 -0.260 0.000 0.195 5 A HN -0.111 8.119 8.150 0.133 0.000 0.557 6 F N -2.399 117.402 119.950 -0.249 0.000 2.912 6 F HA 0.216 4.585 4.527 -0.264 0.000 0.357 6 F C 0.332 176.064 175.800 -0.113 0.000 1.003 6 F CA 2.863 60.747 58.000 -0.193 0.000 1.132 6 F CB 2.241 41.180 39.000 -0.101 0.000 1.055 6 F HN -0.013 8.310 8.300 0.039 0.000 0.572 7 T N -5.569 109.068 114.554 0.137 0.000 3.714 7 T HA 0.055 4.474 4.350 0.116 0.000 0.244 7 T C 0.000 174.818 174.700 0.196 0.000 0.900 7 T CA 0.355 62.539 62.100 0.140 0.000 1.114 7 T CB 1.270 70.207 68.868 0.115 0.000 1.072 7 T HN -0.378 7.948 8.240 0.144 0.000 0.379 8 G N 1.757 110.671 108.800 0.190 0.000 4.657 8 G HA2 -0.043 4.031 3.960 0.247 0.000 0.224 8 G HA3 -0.043 4.001 3.960 0.140 0.000 0.224 8 G C -0.327 174.648 174.900 0.125 0.000 1.018 8 G CA -0.239 44.968 45.100 0.179 0.000 1.236 8 G HN -0.375 8.015 8.290 0.166 0.000 0.677 9 c N 0.000 118.678 118.600 0.130 0.000 2.653 9 c HA 0.000 4.628 4.570 0.096 0.000 0.325 9 c CA 0.000 56.386 56.329 0.095 0.000 1.963 9 c CB 0.000 42.563 42.510 0.089 0.000 2.134 9 c HN 0.000 8.326 8.230 0.159 0.000 0.568