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 1dkd_1_H DATA FIRST_RESID 602 DATA SEQUENCE WMTTPWGFLH P 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 602 W HA 0.000 nan 4.660 nan 0.000 0.303 602 W C 0.000 176.418 176.519 -0.168 0.000 1.175 602 W CA 0.000 57.262 57.345 -0.139 0.000 1.226 602 W CB 0.000 29.392 29.460 -0.113 0.000 1.126 603 M N 1.356 120.891 119.600 -0.109 0.000 2.761 603 M HA 0.728 5.207 4.480 -0.000 0.000 0.305 603 M C -0.415 175.817 176.300 -0.114 0.000 1.235 603 M CA -0.805 54.416 55.300 -0.133 0.000 0.850 603 M CB 2.485 34.963 32.600 -0.203 0.000 1.744 603 M HN 0.239 nan 8.290 nan 0.000 0.480 604 T N 0.874 115.409 114.554 -0.032 0.000 2.809 604 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 604 T C -0.015 174.696 174.700 0.018 0.000 0.992 604 T CA -0.718 61.386 62.100 0.006 0.000 0.957 604 T CB 1.223 70.082 68.868 -0.016 0.000 0.942 604 T HN 0.811 nan 8.240 nan 0.000 0.439 605 T N 1.751 116.311 114.554 0.010 0.000 2.734 605 T HA 0.139 4.489 4.350 -0.000 0.000 0.314 605 T C -1.583 173.095 174.700 -0.037 0.000 1.057 605 T CA -1.067 61.013 62.100 -0.033 0.000 1.047 605 T CB 0.073 68.760 68.868 -0.302 0.000 0.991 605 T HN 0.159 nan 8.240 nan 0.000 0.540 606 P HA -0.039 nan 4.420 nan 0.000 0.219 606 P C 1.084 178.515 177.300 0.218 0.000 1.146 606 P CA 1.026 64.225 63.100 0.166 0.000 0.808 606 P CB -0.083 31.746 31.700 0.215 0.000 0.779 607 W N -2.329 119.022 121.300 0.086 0.000 3.388 607 W HA 0.533 5.193 4.660 -0.000 0.000 0.324 607 W C 0.356 176.944 176.519 0.116 0.000 1.250 607 W CA 0.179 57.575 57.345 0.085 0.000 1.809 607 W CB -1.280 28.223 29.460 0.072 0.000 1.083 607 W HN 0.147 nan 8.180 nan 0.000 0.685 608 G N 1.115 109.832 108.800 -0.138 0.000 2.132 608 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.234 608 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.234 608 G C -0.534 174.206 174.900 -0.266 0.000 0.989 608 G CA -0.215 44.801 45.100 -0.141 0.000 0.676 608 G HN 0.277 nan 8.290 nan 0.000 0.522 609 F N 1.244 120.756 119.950 -0.730 0.000 2.424 609 F HA 0.653 5.180 4.527 -0.000 0.000 0.356 609 F C 0.675 176.377 175.800 -0.163 0.000 1.110 609 F CA -0.931 56.702 58.000 -0.611 0.000 1.161 609 F CB 0.612 38.921 39.000 -1.152 0.000 1.115 609 F HN 0.060 nan 8.300 nan 0.000 0.507 610 L N 7.135 128.138 121.223 -0.367 0.000 2.290 610 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 610 L C -0.919 176.064 176.870 0.188 0.000 1.078 610 L CA -0.323 54.527 54.840 0.017 0.000 0.815 610 L CB 0.470 42.560 42.059 0.052 0.000 1.162 610 L HN 0.826 nan 8.230 nan 0.000 0.435 611 H N 2.342 121.438 119.070 0.043 0.000 3.064 611 H HA 0.558 5.114 4.556 -0.000 0.000 0.352 611 H C -2.909 171.935 175.328 -0.808 0.000 1.260 611 H CA -1.916 53.888 56.048 -0.406 0.000 1.160 611 H CB 1.197 30.931 29.762 -0.047 0.000 1.879 611 H HN 0.246 nan 8.280 nan 0.000 0.544 612 P HA 0.000 nan 4.420 nan 0.000 0.000 612 P CA 0.000 62.417 63.100 -1.138 0.000 0.000 612 P CB 0.000 31.175 31.700 -0.875 0.000 0.000