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_O 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 0.000 174.771 174.600 0.285 0.000 1.055 601 S CA 0.000 58.280 58.200 0.133 0.000 1.107 601 S CB 0.000 63.263 63.200 0.105 0.000 0.593 602 W N 2.469 123.732 121.300 -0.062 0.000 2.253 602 W HA 0.830 5.490 4.660 -0.000 0.000 0.348 602 W C 0.494 176.922 176.519 -0.152 0.000 1.229 602 W CA -1.148 56.137 57.345 -0.099 0.000 1.335 602 W CB 0.470 29.858 29.460 -0.120 0.000 1.165 602 W HN 0.282 nan 8.180 nan 0.000 0.631 603 M N 0.538 120.076 119.600 -0.104 0.000 2.777 603 M HA 0.521 5.001 4.480 -0.000 0.000 0.307 603 M C -0.489 175.564 176.300 -0.412 0.000 1.228 603 M CA -0.604 54.555 55.300 -0.236 0.000 0.871 603 M CB 2.101 34.559 32.600 -0.236 0.000 1.721 603 M HN 0.124 nan 8.290 nan 0.000 0.487 604 T N 0.612 115.002 114.554 -0.274 0.000 2.881 604 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 604 T C -0.258 174.347 174.700 -0.159 0.000 1.000 604 T CA -0.811 61.145 62.100 -0.241 0.000 0.978 604 T CB 1.464 70.247 68.868 -0.142 0.000 0.997 604 T HN 0.796 nan 8.240 nan 0.000 0.443 605 T N 1.263 115.709 114.554 -0.181 0.000 2.788 605 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 605 T C -1.711 172.932 174.700 -0.095 0.000 1.007 605 T CA -1.570 60.462 62.100 -0.114 0.000 1.005 605 T CB 0.456 69.132 68.868 -0.320 0.000 1.012 605 T HN 0.131 nan 8.240 nan 0.000 0.530 606 P HA -0.078 nan 4.420 nan 0.000 0.216 606 P C 1.390 178.796 177.300 0.177 0.000 1.153 606 P CA 1.167 64.350 63.100 0.138 0.000 0.858 606 P CB -0.150 31.674 31.700 0.206 0.000 0.789 607 W N -1.540 119.806 121.300 0.076 0.000 3.096 607 W HA 0.349 5.009 4.660 0.000 0.000 0.241 607 W C 0.598 177.182 176.519 0.108 0.000 1.316 607 W CA 0.521 57.915 57.345 0.081 0.000 1.520 607 W CB -1.694 27.811 29.460 0.075 0.000 1.128 607 W HN 0.206 nan 8.180 nan 0.000 0.707 608 G N 0.513 109.227 108.800 -0.142 0.000 2.157 608 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.239 608 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.239 608 G C -0.241 174.477 174.900 -0.302 0.000 0.982 608 G CA -0.096 44.907 45.100 -0.161 0.000 0.650 608 G HN 0.272 nan 8.290 nan 0.000 0.527 609 F N 1.174 120.614 119.950 -0.849 0.000 2.502 609 F HA 0.597 5.124 4.527 -0.000 0.000 0.371 609 F C 0.620 176.189 175.800 -0.385 0.000 1.083 609 F CA -0.865 56.686 58.000 -0.748 0.000 1.174 609 F CB 0.535 38.714 39.000 -1.369 0.000 1.096 609 F HN 0.055 nan 8.300 nan 0.000 0.545 610 L N 7.497 128.373 121.223 -0.580 0.000 2.290 610 L HA 0.320 4.659 4.340 -0.000 0.000 0.284 610 L C -0.651 175.979 176.870 -0.401 0.000 1.078 610 L CA 0.113 54.764 54.840 -0.314 0.000 0.815 610 L CB 0.182 42.204 42.059 -0.061 0.000 1.162 610 L HN 0.791 nan 8.230 nan 0.000 0.435 611 H N 2.570 121.429 119.070 -0.352 0.000 3.014 611 H HA 0.699 5.255 4.556 -0.000 0.000 0.337 611 H C -3.030 171.723 175.328 -0.959 0.000 1.320 611 H CA -2.105 53.470 56.048 -0.788 0.000 1.128 611 H CB 0.702 30.328 29.762 -0.227 0.000 1.862 611 H HN 0.240 nan 8.280 nan 0.000 0.536 612 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 31.447 31.700 -0.421 0.000 0.726