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 3diw_1_D DATA FIRST_RESID 773 DATA SEQUENCE QLAWFDTDL 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 773 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 773 Q C 0.000 176.003 176.000 0.005 0.000 1.003 773 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 773 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 774 L N 0.505 121.733 121.223 0.009 0.000 2.386 774 L HA 0.853 5.193 4.340 0.000 0.000 0.271 774 L C 1.158 178.171 176.870 0.237 0.000 0.993 774 L CA -0.386 54.529 54.840 0.126 0.000 0.819 774 L CB 2.274 44.426 42.059 0.155 0.000 1.294 774 L HN 0.468 8.698 8.230 0.000 0.000 0.414 775 A N 2.426 125.393 122.820 0.246 0.000 2.147 775 A HA 0.050 4.370 4.320 0.000 0.000 0.211 775 A C -0.147 177.627 177.584 0.317 0.000 1.160 775 A CA 0.366 52.549 52.037 0.242 0.000 0.781 775 A CB 0.097 19.204 19.000 0.178 0.000 0.842 775 A HN 0.715 8.865 8.150 0.000 0.000 0.475 776 W N 0.154 121.548 121.300 0.157 0.000 3.042 776 W HA 0.526 5.186 4.660 -0.001 0.000 0.337 776 W C -1.580 175.037 176.519 0.163 0.000 1.086 776 W CA -0.945 56.432 57.345 0.053 0.000 1.236 776 W CB 1.337 30.805 29.460 0.014 0.000 1.381 776 W HN 0.239 8.419 8.180 0.000 0.000 0.472 777 F N 3.134 122.889 119.950 -0.326 0.000 2.686 777 F HA 0.672 5.200 4.527 0.001 0.000 0.311 777 F C -0.921 174.633 175.800 -0.410 0.000 1.128 777 F CA -1.316 56.557 58.000 -0.212 0.000 0.946 777 F CB 0.965 39.911 39.000 -0.090 0.000 1.336 777 F HN 0.225 8.525 8.300 0.000 0.000 0.457 778 D N -0.482 119.919 120.400 0.002 0.000 2.384 778 D HA 0.670 5.311 4.640 0.000 0.000 0.250 778 D C -1.128 175.221 176.300 0.080 0.000 1.029 778 D CA -0.602 53.345 54.000 -0.088 0.000 0.990 778 D CB 1.811 42.595 40.800 -0.027 0.000 1.175 778 D HN 0.651 9.021 8.370 0.000 0.000 0.532 779 T N 0.423 114.980 114.554 0.006 0.000 2.881 779 T HA 0.334 4.684 4.350 0.000 0.000 0.290 779 T C -1.213 173.495 174.700 0.012 0.000 1.000 779 T CA -0.832 61.292 62.100 0.039 0.000 0.978 779 T CB 1.255 70.142 68.868 0.031 0.000 0.997 779 T HN 0.256 8.496 8.240 0.000 0.000 0.443 780 D N 2.521 122.933 120.400 0.020 0.000 2.350 780 D HA 0.510 5.150 4.640 0.000 0.000 0.249 780 D C -0.194 176.110 176.300 0.006 0.000 1.119 780 D CA -0.204 53.804 54.000 0.013 0.000 0.886 780 D CB 1.111 41.920 40.800 0.015 0.000 1.195 780 D HN 0.120 8.490 8.370 0.000 0.000 0.437 781 L N 0.000 121.225 121.223 0.003 0.000 2.949 781 L HA 0.000 4.340 4.340 0.000 0.000 0.249 781 L CA 0.000 54.840 54.840 0.000 0.000 0.813 781 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 781 L HN 0.000 8.230 8.230 0.000 0.000 0.502