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 1c98_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNLWATGHFM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 1 G C 0.000 174.963 174.900 0.105 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 N N 4.885 123.658 118.700 0.122 0.000 2.955 2 N HA 0.195 5.122 4.740 0.312 0.000 0.242 2 N C -0.023 175.696 175.510 0.349 0.000 1.123 2 N CA -0.492 52.702 53.050 0.241 0.000 0.949 2 N CB 0.743 39.290 38.487 0.101 0.000 1.214 2 N HN 0.294 8.730 8.380 0.093 0.000 0.504 3 L N 1.595 123.030 121.223 0.353 0.000 2.189 3 L HA -0.367 4.068 4.340 0.158 0.000 0.214 3 L C 1.775 178.787 176.870 0.236 0.000 1.097 3 L CA 2.455 57.422 54.840 0.212 0.000 0.764 3 L CB 0.175 42.306 42.059 0.120 0.000 0.900 3 L HN 0.165 8.628 8.230 0.387 0.000 0.436 4 W N -1.254 120.074 121.300 0.048 0.000 2.286 4 W HA -0.564 4.125 4.660 0.049 0.000 0.341 4 W C 1.433 178.009 176.519 0.094 0.000 1.359 4 W CA 3.234 60.613 57.345 0.056 0.000 1.269 4 W CB -0.818 28.665 29.460 0.038 0.000 1.123 4 W HN -0.419 8.226 8.180 0.833 0.035 0.467 5 A N -3.220 119.853 122.820 0.420 0.000 2.093 5 A HA -0.346 4.205 4.320 0.386 0.000 0.222 5 A C 1.624 179.416 177.584 0.346 0.000 1.162 5 A CA 2.692 54.958 52.037 0.381 0.000 0.655 5 A CB -0.973 18.224 19.000 0.328 0.000 0.805 5 A HN -0.044 8.387 8.150 0.467 0.000 0.461 6 T N 0.008 114.703 114.554 0.235 0.000 3.118 6 T HA -0.122 4.334 4.350 0.177 0.000 0.260 6 T C 1.026 175.801 174.700 0.124 0.000 1.139 6 T CA 2.814 65.013 62.100 0.164 0.000 1.085 6 T CB -0.284 68.650 68.868 0.110 0.000 0.934 6 T HN 0.299 8.462 8.240 0.230 0.215 0.518 7 G N -0.791 108.079 108.800 0.117 0.000 2.944 7 G HA2 0.064 4.042 3.960 0.030 0.000 0.223 7 G HA3 0.064 4.017 3.960 -0.012 0.000 0.223 7 G C -0.393 174.535 174.900 0.046 0.000 1.071 7 G CA -0.031 45.095 45.100 0.042 0.000 0.806 7 G HN 0.496 8.675 8.290 0.159 0.206 0.538 8 H N 0.613 119.673 119.070 -0.016 0.000 2.451 8 H HA 0.026 4.493 4.556 -0.149 0.000 0.294 8 H C 0.353 175.516 175.328 -0.276 0.000 1.028 8 H CA 1.693 57.639 56.048 -0.170 0.000 1.349 8 H CB 1.000 30.627 29.762 -0.225 0.000 1.444 8 H HN -0.395 7.920 8.280 0.250 0.115 0.538 9 F N -2.212 117.884 119.950 0.245 0.000 2.505 9 F HA -0.014 4.611 4.527 0.165 0.000 0.289 9 F C 0.440 176.280 175.800 0.066 0.000 1.101 9 F CA 1.675 59.771 58.000 0.159 0.000 1.446 9 F CB 1.030 40.124 39.000 0.157 0.000 1.123 9 F HN -0.496 8.039 8.300 0.393 0.000 0.564 10 M N 0.000 119.740 119.600 0.233 0.000 2.572 10 M HA 0.000 4.550 4.480 0.117 0.000 0.227 10 M CA 0.000 55.375 55.300 0.125 0.000 0.988 10 M CB 0.000 32.670 32.600 0.116 0.000 1.302 10 M HN 0.000 8.445 8.290 0.258 0.000 0.411