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_W 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 0.000 174.767 174.600 0.279 0.000 1.055 601 S CA 0.000 58.277 58.200 0.129 0.000 1.107 601 S CB 0.000 63.261 63.200 0.102 0.000 0.593 602 W N 2.485 123.747 121.300 -0.064 0.000 2.253 602 W HA 0.824 5.484 4.660 0.000 0.000 0.348 602 W C 0.530 176.956 176.519 -0.156 0.000 1.229 602 W CA -1.108 56.176 57.345 -0.102 0.000 1.335 602 W CB 0.423 29.810 29.460 -0.122 0.000 1.165 602 W HN 0.288 nan 8.180 nan 0.000 0.631 603 M N 0.511 120.045 119.600 -0.109 0.000 2.821 603 M HA 0.519 4.999 4.480 0.000 0.000 0.304 603 M C -0.502 175.553 176.300 -0.408 0.000 1.233 603 M CA -0.607 54.546 55.300 -0.243 0.000 0.851 603 M CB 2.099 34.547 32.600 -0.254 0.000 1.723 603 M HN 0.123 nan 8.290 nan 0.000 0.493 604 T N 0.614 115.003 114.554 -0.274 0.000 2.881 604 T HA 0.446 4.796 4.350 0.000 0.000 0.290 604 T C -0.280 174.326 174.700 -0.157 0.000 1.000 604 T CA -0.807 61.149 62.100 -0.240 0.000 0.978 604 T CB 1.480 70.263 68.868 -0.142 0.000 0.997 604 T HN 0.797 nan 8.240 nan 0.000 0.443 605 T N 1.274 115.723 114.554 -0.175 0.000 2.788 605 T HA 0.307 4.657 4.350 0.000 0.000 0.287 605 T C -1.720 172.922 174.700 -0.096 0.000 1.007 605 T CA -1.557 60.477 62.100 -0.110 0.000 1.005 605 T CB 0.448 69.127 68.868 -0.314 0.000 1.012 605 T HN 0.132 nan 8.240 nan 0.000 0.530 606 P HA -0.073 nan 4.420 nan 0.000 0.216 606 P C 1.403 178.808 177.300 0.176 0.000 1.153 606 P CA 1.137 64.319 63.100 0.137 0.000 0.858 606 P CB -0.142 31.680 31.700 0.203 0.000 0.789 607 W N -1.557 119.789 121.300 0.077 0.000 2.961 607 W HA 0.349 5.009 4.660 0.000 0.000 0.240 607 W C 0.597 177.181 176.519 0.107 0.000 1.305 607 W CA 0.547 57.941 57.345 0.081 0.000 1.465 607 W CB -1.687 27.818 29.460 0.075 0.000 1.135 607 W HN 0.199 nan 8.180 nan 0.000 0.688 608 G N 0.491 109.206 108.800 -0.143 0.000 2.157 608 G HA2 -0.313 3.647 3.960 0.000 0.000 0.239 608 G HA3 -0.313 3.647 3.960 0.000 0.000 0.239 608 G C -0.285 174.431 174.900 -0.306 0.000 0.982 608 G CA -0.139 44.864 45.100 -0.161 0.000 0.650 608 G HN 0.260 nan 8.290 nan 0.000 0.527 609 F N 1.156 120.590 119.950 -0.861 0.000 2.502 609 F HA 0.612 5.139 4.527 0.000 0.000 0.371 609 F C 0.616 176.189 175.800 -0.379 0.000 1.083 609 F CA -0.923 56.625 58.000 -0.753 0.000 1.174 609 F CB 0.555 38.732 39.000 -1.372 0.000 1.096 609 F HN 0.054 nan 8.300 nan 0.000 0.545 610 L N 7.403 128.274 121.223 -0.586 0.000 2.290 610 L HA 0.320 4.660 4.340 0.000 0.000 0.284 610 L C -0.654 175.965 176.870 -0.418 0.000 1.078 610 L CA 0.132 54.777 54.840 -0.325 0.000 0.815 610 L CB 0.214 42.230 42.059 -0.071 0.000 1.162 610 L HN 0.796 nan 8.230 nan 0.000 0.435 611 H N 2.447 121.299 119.070 -0.362 0.000 3.003 611 H HA 0.678 5.234 4.556 0.000 0.000 0.327 611 H C -3.027 171.729 175.328 -0.953 0.000 1.353 611 H CA -2.041 53.532 56.048 -0.791 0.000 1.142 611 H CB 0.666 30.289 29.762 -0.232 0.000 1.864 611 H HN 0.246 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 62.746 63.100 -0.591 0.000 0.800 612 P CB 0.000 31.447 31.700 -0.422 0.000 0.726