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_V 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 0.000 174.768 174.600 0.280 0.000 1.055 601 S CA 0.000 58.277 58.200 0.128 0.000 1.107 601 S CB 0.000 63.258 63.200 0.097 0.000 0.593 602 W N 2.462 123.725 121.300 -0.063 0.000 2.213 602 W HA 0.825 5.486 4.660 0.000 0.000 0.356 602 W C 0.513 176.940 176.519 -0.153 0.000 1.273 602 W CA -1.145 56.139 57.345 -0.100 0.000 1.391 602 W CB 0.387 29.774 29.460 -0.122 0.000 1.187 602 W HN 0.286 nan 8.180 nan 0.000 0.649 603 M N 0.477 120.012 119.600 -0.108 0.000 2.761 603 M HA 0.496 4.976 4.480 0.000 0.000 0.305 603 M C -0.531 175.521 176.300 -0.414 0.000 1.235 603 M CA -0.601 54.555 55.300 -0.241 0.000 0.850 603 M CB 2.146 34.602 32.600 -0.240 0.000 1.744 603 M HN 0.118 nan 8.290 nan 0.000 0.480 604 T N 0.704 115.097 114.554 -0.268 0.000 2.841 604 T HA 0.434 4.784 4.350 0.000 0.000 0.285 604 T C -0.219 174.392 174.700 -0.148 0.000 0.991 604 T CA -0.800 61.160 62.100 -0.232 0.000 0.966 604 T CB 1.361 70.146 68.868 -0.137 0.000 0.962 604 T HN 0.795 nan 8.240 nan 0.000 0.438 605 T N 1.438 115.893 114.554 -0.164 0.000 2.828 605 T HA 0.283 4.633 4.350 0.000 0.000 0.290 605 T C -1.678 172.973 174.700 -0.082 0.000 1.019 605 T CA -1.515 60.531 62.100 -0.090 0.000 1.031 605 T CB 0.415 69.122 68.868 -0.267 0.000 1.001 605 T HN 0.129 nan 8.240 nan 0.000 0.531 606 P HA -0.078 nan 4.420 nan 0.000 0.216 606 P C 1.386 178.796 177.300 0.183 0.000 1.153 606 P CA 1.158 64.345 63.100 0.146 0.000 0.858 606 P CB -0.144 31.681 31.700 0.209 0.000 0.789 607 W N -1.595 119.751 121.300 0.075 0.000 3.077 607 W HA 0.364 5.024 4.660 0.000 0.000 0.245 607 W C 0.604 177.187 176.519 0.106 0.000 1.316 607 W CA 0.530 57.923 57.345 0.080 0.000 1.537 607 W CB -1.659 27.846 29.460 0.074 0.000 1.131 607 W HN 0.202 nan 8.180 nan 0.000 0.695 608 G N 0.491 109.198 108.800 -0.154 0.000 2.175 608 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 608 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 608 G C -0.258 174.450 174.900 -0.319 0.000 0.982 608 G CA -0.126 44.871 45.100 -0.172 0.000 0.641 608 G HN 0.256 nan 8.290 nan 0.000 0.527 609 F N 1.236 120.664 119.950 -0.869 0.000 2.502 609 F HA 0.604 5.131 4.527 0.000 0.000 0.371 609 F C 0.619 176.189 175.800 -0.385 0.000 1.083 609 F CA -0.865 56.681 58.000 -0.757 0.000 1.174 609 F CB 0.541 38.726 39.000 -1.357 0.000 1.096 609 F HN 0.056 nan 8.300 nan 0.000 0.545 610 L N 7.433 128.300 121.223 -0.593 0.000 2.290 610 L HA 0.323 4.663 4.340 0.000 0.000 0.284 610 L C -0.666 175.948 176.870 -0.427 0.000 1.078 610 L CA 0.104 54.748 54.840 -0.327 0.000 0.815 610 L CB 0.220 42.241 42.059 -0.064 0.000 1.162 610 L HN 0.788 nan 8.230 nan 0.000 0.435 611 H N 2.483 121.331 119.070 -0.370 0.000 3.014 611 H HA 0.682 5.238 4.556 0.000 0.000 0.337 611 H C -3.025 171.742 175.328 -0.935 0.000 1.320 611 H CA -2.074 53.501 56.048 -0.789 0.000 1.128 611 H CB 0.673 30.294 29.762 -0.234 0.000 1.862 611 H HN 0.246 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 62.752 63.100 -0.580 0.000 0.800 612 P CB 0.000 31.451 31.700 -0.415 0.000 0.726