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_E 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 0.000 176.405 176.519 -0.189 0.000 1.175 602 W CA 0.000 57.264 57.345 -0.135 0.000 1.226 602 W CB 0.000 29.392 29.460 -0.114 0.000 1.126 603 M N 1.439 120.931 119.600 -0.181 0.000 2.649 603 M HA 0.798 5.278 4.480 -0.000 0.000 0.294 603 M C -0.005 176.153 176.300 -0.238 0.000 1.206 603 M CA -0.579 54.581 55.300 -0.233 0.000 0.928 603 M CB 1.541 33.940 32.600 -0.336 0.000 1.571 603 M HN 0.225 nan 8.290 nan 0.000 0.501 604 T N 0.762 115.233 114.554 -0.139 0.000 2.930 604 T HA 0.304 4.653 4.350 -0.000 0.000 0.313 604 T C -0.164 174.494 174.700 -0.069 0.000 1.019 604 T CA -0.815 61.230 62.100 -0.093 0.000 1.004 604 T CB 0.855 69.683 68.868 -0.068 0.000 0.987 604 T HN 0.845 nan 8.240 nan 0.000 0.456 605 T N 1.936 116.440 114.554 -0.083 0.000 2.788 605 T HA 0.076 4.426 4.350 -0.000 0.000 0.333 605 T C -1.579 173.074 174.700 -0.078 0.000 1.090 605 T CA -0.785 61.254 62.100 -0.102 0.000 1.094 605 T CB 0.058 68.671 68.868 -0.425 0.000 0.999 605 T HN 0.133 nan 8.240 nan 0.000 0.549 606 P HA -0.036 nan 4.420 nan 0.000 0.219 606 P C 1.102 178.520 177.300 0.197 0.000 1.146 606 P CA 0.980 64.162 63.100 0.137 0.000 0.808 606 P CB -0.084 31.727 31.700 0.185 0.000 0.779 607 W N -2.286 119.068 121.300 0.089 0.000 3.388 607 W HA 0.511 5.171 4.660 -0.000 0.000 0.324 607 W C 0.376 176.967 176.519 0.120 0.000 1.250 607 W CA 0.186 57.586 57.345 0.091 0.000 1.809 607 W CB -1.270 28.239 29.460 0.082 0.000 1.083 607 W HN 0.145 nan 8.180 nan 0.000 0.685 608 G N 1.099 109.831 108.800 -0.113 0.000 2.141 608 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.242 608 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.242 608 G C -0.402 174.348 174.900 -0.249 0.000 0.982 608 G CA -0.115 44.908 45.100 -0.128 0.000 0.662 608 G HN 0.311 nan 8.290 nan 0.000 0.527 609 F N 0.948 120.459 119.950 -0.732 0.000 2.444 609 F HA 0.636 5.163 4.527 -0.000 0.000 0.360 609 F C 0.529 176.200 175.800 -0.216 0.000 1.106 609 F CA -1.165 56.475 58.000 -0.601 0.000 1.170 609 F CB 0.706 39.026 39.000 -1.133 0.000 1.113 609 F HN 0.077 nan 8.300 nan 0.000 0.521 610 L N 8.040 129.090 121.223 -0.288 0.000 2.281 610 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 610 L C -0.840 176.141 176.870 0.185 0.000 1.074 610 L CA 0.075 54.897 54.840 -0.030 0.000 0.817 610 L CB -0.045 41.999 42.059 -0.025 0.000 1.168 610 L HN 0.781 nan 8.230 nan 0.000 0.434 611 H N 2.988 122.155 119.070 0.162 0.000 3.017 611 H HA 0.755 5.311 4.556 -0.000 0.000 0.346 611 H C -3.026 172.025 175.328 -0.462 0.000 1.286 611 H CA -2.126 53.850 56.048 -0.119 0.000 1.120 611 H CB 0.861 30.668 29.762 0.076 0.000 1.860 611 H HN 0.287 nan 8.280 nan 0.000 0.542 612 P HA 0.000 nan 4.420 nan 0.000 0.000 612 P CA 0.000 62.622 63.100 -0.796 0.000 0.000 612 P CB 0.000 31.214 31.700 -0.811 0.000 0.000