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 3e7c_1_H DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD K 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 741 E HA 0.000 nan 4.350 nan 0.000 0.291 741 E C 0.000 176.609 176.600 0.014 0.000 1.382 741 E CA 0.000 56.407 56.400 0.011 0.000 0.976 741 E CB 0.000 29.705 29.700 0.009 0.000 0.812 742 N N 1.077 119.788 118.700 0.019 0.000 2.851 742 N HA 0.320 5.060 4.740 -0.000 0.000 0.248 742 N C 0.376 175.908 175.510 0.037 0.000 1.221 742 N CA 0.366 53.430 53.050 0.024 0.000 0.847 742 N CB 1.086 39.586 38.487 0.022 0.000 1.150 742 N HN 0.143 nan 8.380 nan 0.000 0.507 743 A N 3.090 125.933 122.820 0.038 0.000 1.933 743 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 743 A C 1.997 179.641 177.584 0.100 0.000 1.175 743 A CA 1.038 53.107 52.037 0.054 0.000 0.628 743 A CB -0.266 18.752 19.000 0.030 0.000 0.814 743 A HN 0.618 nan 8.150 nan 0.000 0.444 744 L N -1.214 120.064 121.223 0.091 0.000 1.976 744 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 744 L C 2.531 179.479 176.870 0.129 0.000 1.071 744 L CA 1.284 56.207 54.840 0.139 0.000 0.746 744 L CB -0.749 41.364 42.059 0.090 0.000 0.890 744 L HN 0.432 nan 8.230 nan 0.000 0.432 745 L N 0.206 121.470 121.223 0.068 0.000 1.989 745 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 745 L C 2.770 179.657 176.870 0.029 0.000 1.071 745 L CA 1.801 56.662 54.840 0.034 0.000 0.749 745 L CB -0.697 41.374 42.059 0.021 0.000 0.890 745 L HN 0.141 nan 8.230 nan 0.000 0.431 746 R N -1.928 118.602 120.500 0.049 0.000 2.094 746 R HA -0.285 4.055 4.340 -0.000 0.000 0.239 746 R C 2.429 178.768 176.300 0.064 0.000 1.137 746 R CA 2.165 58.293 56.100 0.047 0.000 0.943 746 R CB -0.771 29.561 30.300 0.054 0.000 0.850 746 R HN 0.540 nan 8.270 nan 0.000 0.433 747 Y N 1.279 121.579 120.300 -0.000 0.000 2.081 747 Y HA -0.262 4.288 4.550 -0.000 0.000 0.280 747 Y C 1.847 177.747 175.900 -0.000 0.000 1.163 747 Y CA 1.967 60.067 58.100 -0.000 0.000 1.135 747 Y CB -0.625 37.835 38.460 -0.000 0.000 0.970 747 Y HN 0.078 nan 8.280 nan 0.000 0.498 748 L N -0.555 120.465 121.223 -0.339 0.000 2.079 748 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 748 L C 2.599 179.318 176.870 -0.251 0.000 1.081 748 L CA 1.294 55.900 54.840 -0.390 0.000 0.752 748 L CB -0.600 41.365 42.059 -0.155 0.000 0.896 748 L HN 0.327 nan 8.230 nan 0.000 0.433 749 L N -0.699 120.439 121.223 -0.141 0.000 2.023 749 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 749 L C 1.003 177.819 176.870 -0.091 0.000 1.073 749 L CA 0.685 55.471 54.840 -0.090 0.000 0.745 749 L CB -0.255 41.777 42.059 -0.045 0.000 0.900 749 L HN 0.145 nan 8.230 nan 0.000 0.435 750 D N 1.775 122.127 120.400 -0.080 0.000 2.662 750 D HA 0.234 4.874 4.640 -0.000 0.000 0.228 750 D C 0.519 176.772 176.300 -0.079 0.000 1.093 750 D CA 0.639 54.609 54.000 -0.050 0.000 1.075 750 D CB -0.532 40.267 40.800 -0.002 0.000 1.122 750 D HN 0.183 nan 8.370 nan 0.000 0.475 751 K N 0.000 120.342 120.400 -0.096 0.000 0.000 751 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 751 K CA 0.000 56.225 56.287 -0.104 0.000 0.000 751 K CB 0.000 32.472 32.500 -0.047 0.000 0.000 751 K HN 0.000 nan 8.250 nan 0.000 0.000