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_Z 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 58.279 58.200 0.131 0.000 1.107 601 S CB 0.000 63.264 63.200 0.106 0.000 0.593 602 W N 2.488 123.752 121.300 -0.060 0.000 2.253 602 W HA 0.825 5.485 4.660 -0.000 0.000 0.348 602 W C 0.519 176.947 176.519 -0.151 0.000 1.229 602 W CA -1.109 56.178 57.345 -0.097 0.000 1.335 602 W CB 0.405 29.795 29.460 -0.117 0.000 1.165 602 W HN 0.287 nan 8.180 nan 0.000 0.631 603 M N 0.511 120.053 119.600 -0.098 0.000 2.761 603 M HA 0.516 4.996 4.480 -0.000 0.000 0.305 603 M C -0.511 175.542 176.300 -0.412 0.000 1.235 603 M CA -0.609 54.548 55.300 -0.238 0.000 0.850 603 M CB 2.111 34.565 32.600 -0.243 0.000 1.744 603 M HN 0.121 nan 8.290 nan 0.000 0.480 604 T N 0.646 115.033 114.554 -0.279 0.000 2.881 604 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 604 T C -0.279 174.321 174.700 -0.167 0.000 1.000 604 T CA -0.809 61.142 62.100 -0.248 0.000 0.978 604 T CB 1.443 70.222 68.868 -0.147 0.000 0.997 604 T HN 0.795 nan 8.240 nan 0.000 0.443 605 T N 1.371 115.810 114.554 -0.191 0.000 2.828 605 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 605 T C -1.700 172.931 174.700 -0.114 0.000 1.019 605 T CA -1.561 60.463 62.100 -0.126 0.000 1.031 605 T CB 0.466 69.129 68.868 -0.341 0.000 1.001 605 T HN 0.130 nan 8.240 nan 0.000 0.531 606 P HA -0.090 nan 4.420 nan 0.000 0.215 606 P C 1.428 178.827 177.300 0.164 0.000 1.157 606 P CA 1.212 64.390 63.100 0.130 0.000 0.874 606 P CB -0.166 31.656 31.700 0.204 0.000 0.790 607 W N -1.496 119.850 121.300 0.077 0.000 3.096 607 W HA 0.325 4.985 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 57.940 57.345 0.081 0.000 1.520 607 W CB -1.737 27.769 29.460 0.077 0.000 1.128 607 W HN 0.212 nan 8.180 nan 0.000 0.707 608 G N 0.471 109.180 108.800 -0.152 0.000 2.157 608 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.239 608 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.239 608 G C -0.271 174.439 174.900 -0.315 0.000 0.982 608 G CA -0.100 44.899 45.100 -0.168 0.000 0.650 608 G HN 0.276 nan 8.290 nan 0.000 0.527 609 F N 1.112 120.544 119.950 -0.864 0.000 2.471 609 F HA 0.617 5.144 4.527 -0.000 0.000 0.365 609 F C 0.586 176.154 175.800 -0.388 0.000 1.095 609 F CA -0.940 56.603 58.000 -0.761 0.000 1.174 609 F CB 0.568 38.728 39.000 -1.401 0.000 1.105 609 F HN 0.050 nan 8.300 nan 0.000 0.535 610 L N 7.417 128.283 121.223 -0.595 0.000 2.290 610 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 610 L C -0.677 175.959 176.870 -0.389 0.000 1.078 610 L CA 0.100 54.750 54.840 -0.317 0.000 0.815 610 L CB 0.246 42.266 42.059 -0.065 0.000 1.162 610 L HN 0.796 nan 8.230 nan 0.000 0.435 611 H N 2.466 121.336 119.070 -0.334 0.000 3.003 611 H HA 0.682 5.238 4.556 -0.000 0.000 0.327 611 H C -3.031 171.746 175.328 -0.919 0.000 1.353 611 H CA -2.043 53.548 56.048 -0.762 0.000 1.142 611 H CB 0.665 30.297 29.762 -0.216 0.000 1.864 611 H HN 0.243 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 62.761 63.100 -0.566 0.000 0.800 612 P CB 0.000 31.446 31.700 -0.424 0.000 0.726