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_Y 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 58.279 58.200 0.132 0.000 1.107 601 S CB 0.000 63.263 63.200 0.104 0.000 0.593 602 W N 2.468 123.732 121.300 -0.060 0.000 2.253 602 W HA 0.828 5.488 4.660 -0.000 0.000 0.348 602 W C 0.533 176.963 176.519 -0.150 0.000 1.229 602 W CA -1.147 56.141 57.345 -0.096 0.000 1.335 602 W CB 0.414 29.803 29.460 -0.118 0.000 1.165 602 W HN 0.282 nan 8.180 nan 0.000 0.631 603 M N 0.479 120.019 119.600 -0.100 0.000 2.821 603 M HA 0.533 5.013 4.480 -0.000 0.000 0.304 603 M C -0.496 175.555 176.300 -0.416 0.000 1.233 603 M CA -0.592 54.565 55.300 -0.239 0.000 0.851 603 M CB 2.064 34.523 32.600 -0.235 0.000 1.723 603 M HN 0.123 nan 8.290 nan 0.000 0.493 604 T N 0.570 114.953 114.554 -0.285 0.000 2.881 604 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 604 T C -0.322 174.281 174.700 -0.162 0.000 1.000 604 T CA -0.819 61.131 62.100 -0.251 0.000 0.978 604 T CB 1.495 70.275 68.868 -0.148 0.000 0.997 604 T HN 0.798 nan 8.240 nan 0.000 0.443 605 T N 1.253 115.699 114.554 -0.180 0.000 2.788 605 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 605 T C -1.717 172.924 174.700 -0.099 0.000 1.007 605 T CA -1.549 60.485 62.100 -0.110 0.000 1.005 605 T CB 0.451 69.133 68.868 -0.310 0.000 1.012 605 T HN 0.133 nan 8.240 nan 0.000 0.530 606 P HA -0.074 nan 4.420 nan 0.000 0.216 606 P C 1.422 178.824 177.300 0.170 0.000 1.153 606 P CA 1.146 64.327 63.100 0.135 0.000 0.858 606 P CB -0.147 31.675 31.700 0.204 0.000 0.789 607 W N -1.522 119.824 121.300 0.076 0.000 2.961 607 W HA 0.339 4.999 4.660 -0.000 0.000 0.240 607 W C 0.625 177.207 176.519 0.106 0.000 1.305 607 W CA 0.578 57.971 57.345 0.081 0.000 1.465 607 W CB -1.701 27.805 29.460 0.076 0.000 1.135 607 W HN 0.205 nan 8.180 nan 0.000 0.688 608 G N 0.438 109.143 108.800 -0.157 0.000 2.175 608 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 608 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 608 G C -0.246 174.463 174.900 -0.319 0.000 0.982 608 G CA -0.133 44.863 45.100 -0.173 0.000 0.641 608 G HN 0.252 nan 8.290 nan 0.000 0.527 609 F N 1.268 120.691 119.950 -0.878 0.000 2.502 609 F HA 0.595 5.122 4.527 -0.000 0.000 0.371 609 F C 0.642 176.207 175.800 -0.391 0.000 1.083 609 F CA -0.835 56.704 58.000 -0.769 0.000 1.174 609 F CB 0.516 38.691 39.000 -1.374 0.000 1.096 609 F HN 0.063 nan 8.300 nan 0.000 0.545 610 L N 7.395 128.256 121.223 -0.602 0.000 2.290 610 L HA 0.324 4.664 4.340 -0.000 0.000 0.284 610 L C -0.649 175.970 176.870 -0.419 0.000 1.078 610 L CA 0.123 54.762 54.840 -0.334 0.000 0.815 610 L CB 0.255 42.266 42.059 -0.079 0.000 1.162 610 L HN 0.795 nan 8.230 nan 0.000 0.435 611 H N 2.400 121.259 119.070 -0.352 0.000 3.003 611 H HA 0.670 5.226 4.556 -0.000 0.000 0.327 611 H C -3.032 171.733 175.328 -0.938 0.000 1.353 611 H CA -2.024 53.557 56.048 -0.778 0.000 1.142 611 H CB 0.646 30.275 29.762 -0.222 0.000 1.864 611 H HN 0.245 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 62.750 63.100 -0.583 0.000 0.800 612 P CB 0.000 31.444 31.700 -0.427 0.000 0.726