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_T 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 58.275 58.200 0.125 0.000 1.107 601 S CB 0.000 63.254 63.200 0.090 0.000 0.593 602 W N 2.444 123.708 121.300 -0.061 0.000 2.253 602 W HA 0.832 5.492 4.660 0.000 0.000 0.348 602 W C 0.501 176.930 176.519 -0.150 0.000 1.229 602 W CA -1.168 56.119 57.345 -0.097 0.000 1.335 602 W CB 0.477 29.866 29.460 -0.119 0.000 1.165 602 W HN 0.283 nan 8.180 nan 0.000 0.631 603 M N 0.490 120.033 119.600 -0.095 0.000 2.796 603 M HA 0.524 5.004 4.480 0.000 0.000 0.303 603 M C -0.513 175.538 176.300 -0.415 0.000 1.240 603 M CA -0.605 54.555 55.300 -0.234 0.000 0.831 603 M CB 2.121 34.582 32.600 -0.230 0.000 1.750 603 M HN 0.120 nan 8.290 nan 0.000 0.484 604 T N 0.615 114.999 114.554 -0.284 0.000 2.881 604 T HA 0.445 4.795 4.350 0.000 0.000 0.290 604 T C -0.300 174.298 174.700 -0.170 0.000 1.000 604 T CA -0.806 61.141 62.100 -0.255 0.000 0.978 604 T CB 1.478 70.255 68.868 -0.151 0.000 0.997 604 T HN 0.797 nan 8.240 nan 0.000 0.443 605 T N 1.263 115.701 114.554 -0.193 0.000 2.828 605 T HA 0.307 4.657 4.350 0.000 0.000 0.290 605 T C -1.705 172.934 174.700 -0.103 0.000 1.019 605 T CA -1.568 60.460 62.100 -0.120 0.000 1.031 605 T CB 0.484 69.162 68.868 -0.316 0.000 1.001 605 T HN 0.132 nan 8.240 nan 0.000 0.531 606 P HA -0.084 nan 4.420 nan 0.000 0.216 606 P C 1.377 178.779 177.300 0.170 0.000 1.153 606 P CA 1.186 64.367 63.100 0.134 0.000 0.858 606 P CB -0.150 31.673 31.700 0.205 0.000 0.789 607 W N -1.591 119.754 121.300 0.076 0.000 3.096 607 W HA 0.360 5.020 4.660 0.000 0.000 0.241 607 W C 0.599 177.182 176.519 0.106 0.000 1.316 607 W CA 0.505 57.898 57.345 0.080 0.000 1.520 607 W CB -1.674 27.831 29.460 0.075 0.000 1.128 607 W HN 0.205 nan 8.180 nan 0.000 0.707 608 G N 0.525 109.230 108.800 -0.158 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 -0.247 174.463 174.900 -0.318 0.000 0.982 608 G CA -0.098 44.899 45.100 -0.172 0.000 0.650 608 G HN 0.265 nan 8.290 nan 0.000 0.527 609 F N 1.164 120.594 119.950 -0.866 0.000 2.502 609 F HA 0.601 5.128 4.527 0.000 0.000 0.371 609 F C 0.608 176.167 175.800 -0.402 0.000 1.083 609 F CA -0.864 56.676 58.000 -0.767 0.000 1.174 609 F CB 0.542 38.710 39.000 -1.386 0.000 1.096 609 F HN 0.056 nan 8.300 nan 0.000 0.545 610 L N 7.397 128.238 121.223 -0.637 0.000 2.290 610 L HA 0.333 4.674 4.340 0.000 0.000 0.284 610 L C -0.671 175.921 176.870 -0.463 0.000 1.078 610 L CA 0.081 54.705 54.840 -0.360 0.000 0.815 610 L CB 0.288 42.297 42.059 -0.083 0.000 1.162 610 L HN 0.792 nan 8.230 nan 0.000 0.435 611 H N 2.436 121.270 119.070 -0.394 0.000 3.014 611 H HA 0.683 5.239 4.556 0.000 0.000 0.337 611 H C -3.024 171.731 175.328 -0.954 0.000 1.320 611 H CA -2.082 53.482 56.048 -0.806 0.000 1.128 611 H CB 0.669 30.285 29.762 -0.244 0.000 1.862 611 H HN 0.244 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 62.758 63.100 -0.570 0.000 0.800 612 P CB 0.000 31.457 31.700 -0.405 0.000 0.726