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_Q 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 58.278 58.200 0.130 0.000 1.107 601 S CB 0.000 63.261 63.200 0.101 0.000 0.593 602 W N 2.439 123.703 121.300 -0.060 0.000 2.253 602 W HA 0.832 5.492 4.660 -0.000 0.000 0.348 602 W C 0.497 176.927 176.519 -0.149 0.000 1.229 602 W CA -1.154 56.134 57.345 -0.096 0.000 1.335 602 W CB 0.478 29.866 29.460 -0.120 0.000 1.165 602 W HN 0.276 nan 8.180 nan 0.000 0.631 603 M N 0.505 120.048 119.600 -0.095 0.000 2.796 603 M HA 0.519 4.999 4.480 -0.000 0.000 0.303 603 M C -0.510 175.541 176.300 -0.415 0.000 1.240 603 M CA -0.603 54.558 55.300 -0.230 0.000 0.831 603 M CB 2.124 34.592 32.600 -0.220 0.000 1.750 603 M HN 0.121 nan 8.290 nan 0.000 0.484 604 T N 0.649 115.035 114.554 -0.280 0.000 2.881 604 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 604 T C -0.280 174.322 174.700 -0.165 0.000 1.000 604 T CA -0.802 61.148 62.100 -0.250 0.000 0.978 604 T CB 1.445 70.225 68.868 -0.146 0.000 0.997 604 T HN 0.796 nan 8.240 nan 0.000 0.443 605 T N 1.345 115.788 114.554 -0.185 0.000 2.788 605 T HA 0.305 4.655 4.350 -0.000 0.000 0.287 605 T C -1.703 172.941 174.700 -0.093 0.000 1.007 605 T CA -1.563 60.473 62.100 -0.107 0.000 1.005 605 T CB 0.464 69.156 68.868 -0.294 0.000 1.012 605 T HN 0.130 nan 8.240 nan 0.000 0.530 606 P HA -0.083 nan 4.420 nan 0.000 0.216 606 P C 1.400 178.807 177.300 0.178 0.000 1.153 606 P CA 1.186 64.371 63.100 0.141 0.000 0.858 606 P CB -0.153 31.672 31.700 0.208 0.000 0.789 607 W N -1.556 119.789 121.300 0.075 0.000 3.096 607 W HA 0.348 5.008 4.660 -0.000 0.000 0.241 607 W C 0.616 177.199 176.519 0.106 0.000 1.316 607 W CA 0.546 57.938 57.345 0.080 0.000 1.520 607 W CB -1.701 27.804 29.460 0.074 0.000 1.128 607 W HN 0.208 nan 8.180 nan 0.000 0.707 608 G N 0.453 109.165 108.800 -0.147 0.000 2.175 608 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 608 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 608 G C -0.253 174.462 174.900 -0.309 0.000 0.982 608 G CA -0.124 44.877 45.100 -0.164 0.000 0.641 608 G HN 0.255 nan 8.290 nan 0.000 0.527 609 F N 1.268 120.701 119.950 -0.862 0.000 2.502 609 F HA 0.601 5.128 4.527 -0.000 0.000 0.371 609 F C 0.633 176.193 175.800 -0.401 0.000 1.083 609 F CA -0.866 56.678 58.000 -0.760 0.000 1.174 609 F CB 0.521 38.712 39.000 -1.348 0.000 1.096 609 F HN 0.059 nan 8.300 nan 0.000 0.545 610 L N 7.401 128.259 121.223 -0.609 0.000 2.290 610 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 610 L C -0.629 175.968 176.870 -0.456 0.000 1.078 610 L CA 0.133 54.764 54.840 -0.349 0.000 0.815 610 L CB 0.237 42.249 42.059 -0.079 0.000 1.162 610 L HN 0.792 nan 8.230 nan 0.000 0.435 611 H N 2.439 121.284 119.070 -0.375 0.000 3.003 611 H HA 0.682 5.237 4.556 -0.000 0.000 0.327 611 H C -3.032 171.723 175.328 -0.955 0.000 1.353 611 H CA -2.059 53.509 56.048 -0.801 0.000 1.142 611 H CB 0.649 30.272 29.762 -0.232 0.000 1.864 611 H HN 0.241 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 62.764 63.100 -0.560 0.000 0.800 612 P CB 0.000 31.452 31.700 -0.414 0.000 0.726