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 1mnf_1_2 DATA FIRST_RESID 601 DATA SEQUENCE SWMTTPWGFL HP 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 601 S HA 0.000 nan 4.470 nan 0.000 0.327 601 S C 0.000 174.770 174.600 0.283 0.000 1.055 601 S CA 0.000 58.280 58.200 0.133 0.000 1.107 601 S CB 0.000 63.264 63.200 0.107 0.000 0.593 602 W N 2.464 123.728 121.300 -0.059 0.000 2.253 602 W HA 0.827 5.487 4.660 0.000 0.000 0.348 602 W C 0.540 176.970 176.519 -0.149 0.000 1.229 602 W CA -1.110 56.177 57.345 -0.096 0.000 1.335 602 W CB 0.392 29.781 29.460 -0.118 0.000 1.165 602 W HN 0.293 nan 8.180 nan 0.000 0.631 603 M N 0.433 119.975 119.600 -0.096 0.000 2.796 603 M HA 0.516 4.996 4.480 0.000 0.000 0.303 603 M C -0.540 175.518 176.300 -0.402 0.000 1.240 603 M CA -0.624 54.539 55.300 -0.229 0.000 0.831 603 M CB 2.105 34.570 32.600 -0.224 0.000 1.750 603 M HN 0.114 nan 8.290 nan 0.000 0.484 604 T N 0.655 115.047 114.554 -0.270 0.000 2.879 604 T HA 0.430 4.780 4.350 0.000 0.000 0.290 604 T C -0.257 174.350 174.700 -0.155 0.000 0.993 604 T CA -0.811 61.147 62.100 -0.237 0.000 0.975 604 T CB 1.398 70.182 68.868 -0.140 0.000 0.981 604 T HN 0.799 nan 8.240 nan 0.000 0.439 605 T N 1.422 115.871 114.554 -0.175 0.000 2.788 605 T HA 0.281 4.631 4.350 0.000 0.000 0.287 605 T C -1.683 172.961 174.700 -0.093 0.000 1.007 605 T CA -1.467 60.568 62.100 -0.108 0.000 1.005 605 T CB 0.371 69.051 68.868 -0.313 0.000 1.012 605 T HN 0.132 nan 8.240 nan 0.000 0.530 606 P HA -0.067 nan 4.420 nan 0.000 0.215 606 P C 1.366 178.772 177.300 0.177 0.000 1.153 606 P CA 1.110 64.294 63.100 0.139 0.000 0.853 606 P CB -0.138 31.686 31.700 0.207 0.000 0.788 607 W N -1.556 119.790 121.300 0.077 0.000 3.204 607 W HA 0.370 5.030 4.660 -0.000 0.000 0.249 607 W C 0.580 177.163 176.519 0.107 0.000 1.322 607 W CA 0.491 57.885 57.345 0.081 0.000 1.593 607 W CB -1.665 27.841 29.460 0.077 0.000 1.122 607 W HN 0.198 nan 8.180 nan 0.000 0.710 608 G N 0.553 109.265 108.800 -0.146 0.000 2.175 608 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 608 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 608 G C -0.242 174.469 174.900 -0.313 0.000 0.982 608 G CA -0.093 44.907 45.100 -0.166 0.000 0.641 608 G HN 0.271 nan 8.290 nan 0.000 0.527 609 F N 1.188 120.617 119.950 -0.868 0.000 2.502 609 F HA 0.600 5.127 4.527 0.000 0.000 0.371 609 F C 0.628 176.193 175.800 -0.392 0.000 1.083 609 F CA -0.862 56.682 58.000 -0.759 0.000 1.174 609 F CB 0.532 38.708 39.000 -1.375 0.000 1.096 609 F HN 0.061 nan 8.300 nan 0.000 0.545 610 L N 7.425 128.302 121.223 -0.576 0.000 2.290 610 L HA 0.327 4.667 4.340 0.000 0.000 0.284 610 L C -0.673 175.964 176.870 -0.389 0.000 1.078 610 L CA 0.109 54.762 54.840 -0.312 0.000 0.815 610 L CB 0.240 42.263 42.059 -0.061 0.000 1.162 610 L HN 0.791 nan 8.230 nan 0.000 0.435 611 H N 2.443 121.312 119.070 -0.335 0.000 3.003 611 H HA 0.674 5.230 4.556 -0.000 0.000 0.327 611 H C -3.028 171.737 175.328 -0.938 0.000 1.353 611 H CA -2.056 53.526 56.048 -0.776 0.000 1.142 611 H CB 0.631 30.262 29.762 -0.220 0.000 1.864 611 H HN 0.247 nan 8.280 nan 0.000 0.529 612 P HA 0.000 nan 4.420 nan 0.000 0.216 612 P CA 0.000 62.749 63.100 -0.586 0.000 0.800 612 P CB 0.000 31.445 31.700 -0.425 0.000 0.726