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_1 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 0.000 174.765 174.600 0.275 0.000 1.055 601 S CA 0.000 58.275 58.200 0.125 0.000 1.107 601 S CB 0.000 63.255 63.200 0.092 0.000 0.593 602 W N 2.480 123.741 121.300 -0.065 0.000 2.253 602 W HA 0.825 5.485 4.660 -0.000 0.000 0.348 602 W C 0.503 176.927 176.519 -0.159 0.000 1.229 602 W CA -1.129 56.153 57.345 -0.105 0.000 1.335 602 W CB 0.406 29.789 29.460 -0.128 0.000 1.165 602 W HN 0.287 nan 8.180 nan 0.000 0.631 603 M N 0.513 120.043 119.600 -0.116 0.000 2.761 603 M HA 0.502 4.982 4.480 -0.000 0.000 0.305 603 M C -0.518 175.521 176.300 -0.435 0.000 1.235 603 M CA -0.603 54.546 55.300 -0.251 0.000 0.850 603 M CB 2.134 34.592 32.600 -0.237 0.000 1.744 603 M HN 0.117 nan 8.290 nan 0.000 0.480 604 T N 0.705 115.092 114.554 -0.279 0.000 2.879 604 T HA 0.438 4.788 4.350 -0.000 0.000 0.290 604 T C -0.230 174.379 174.700 -0.152 0.000 0.993 604 T CA -0.798 61.158 62.100 -0.240 0.000 0.975 604 T CB 1.387 70.169 68.868 -0.143 0.000 0.981 604 T HN 0.798 nan 8.240 nan 0.000 0.439 605 T N 1.492 115.941 114.554 -0.175 0.000 2.788 605 T HA 0.287 4.637 4.350 -0.000 0.000 0.287 605 T C -1.689 172.951 174.700 -0.099 0.000 1.007 605 T CA -1.505 60.527 62.100 -0.114 0.000 1.005 605 T CB 0.402 69.069 68.868 -0.334 0.000 1.012 605 T HN 0.130 nan 8.240 nan 0.000 0.530 606 P HA -0.074 nan 4.420 nan 0.000 0.216 606 P C 1.406 178.808 177.300 0.169 0.000 1.153 606 P CA 1.143 64.323 63.100 0.134 0.000 0.858 606 P CB -0.150 31.671 31.700 0.202 0.000 0.789 607 W N -1.505 119.840 121.300 0.076 0.000 3.096 607 W HA 0.346 5.006 4.660 -0.000 0.000 0.241 607 W C 0.596 177.179 176.519 0.106 0.000 1.316 607 W CA 0.533 57.926 57.345 0.080 0.000 1.520 607 W CB -1.701 27.803 29.460 0.074 0.000 1.128 607 W HN 0.204 nan 8.180 nan 0.000 0.707 608 G N 0.489 109.199 108.800 -0.151 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 -0.256 174.457 174.900 -0.312 0.000 0.982 608 G CA -0.109 44.890 45.100 -0.168 0.000 0.650 608 G HN 0.264 nan 8.290 nan 0.000 0.527 609 F N 1.183 120.612 119.950 -0.868 0.000 2.502 609 F HA 0.605 5.131 4.527 -0.000 0.000 0.371 609 F C 0.610 176.177 175.800 -0.390 0.000 1.083 609 F CA -0.895 56.648 58.000 -0.761 0.000 1.174 609 F CB 0.546 38.729 39.000 -1.361 0.000 1.096 609 F HN 0.056 nan 8.300 nan 0.000 0.545 610 L N 7.434 128.283 121.223 -0.623 0.000 2.290 610 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 610 L C -0.666 175.927 176.870 -0.462 0.000 1.078 610 L CA 0.109 54.737 54.840 -0.353 0.000 0.815 610 L CB 0.235 42.246 42.059 -0.080 0.000 1.162 610 L HN 0.796 nan 8.230 nan 0.000 0.435 611 H N 2.451 121.290 119.070 -0.386 0.000 3.003 611 H HA 0.683 5.239 4.556 -0.000 0.000 0.327 611 H C -3.035 171.711 175.328 -0.971 0.000 1.353 611 H CA -2.050 53.506 56.048 -0.819 0.000 1.142 611 H CB 0.684 30.301 29.762 -0.242 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 62.749 63.100 -0.586 0.000 0.800 612 P CB 0.000 31.449 31.700 -0.419 0.000 0.726