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_P 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 58.276 58.200 0.126 0.000 1.107 601 S CB 0.000 63.256 63.200 0.093 0.000 0.593 602 W N 2.476 123.737 121.300 -0.066 0.000 2.253 602 W HA 0.827 5.487 4.660 -0.000 0.000 0.348 602 W C 0.520 176.943 176.519 -0.159 0.000 1.229 602 W CA -1.151 56.131 57.345 -0.105 0.000 1.335 602 W CB 0.431 29.817 29.460 -0.124 0.000 1.165 602 W HN 0.281 nan 8.180 nan 0.000 0.631 603 M N 0.507 120.036 119.600 -0.117 0.000 2.821 603 M HA 0.522 5.002 4.480 -0.000 0.000 0.304 603 M C -0.500 175.555 176.300 -0.409 0.000 1.233 603 M CA -0.597 54.554 55.300 -0.249 0.000 0.851 603 M CB 2.065 34.509 32.600 -0.259 0.000 1.723 603 M HN 0.119 nan 8.290 nan 0.000 0.493 604 T N 0.647 115.036 114.554 -0.274 0.000 2.879 604 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 604 T C -0.286 174.323 174.700 -0.151 0.000 0.993 604 T CA -0.805 61.154 62.100 -0.236 0.000 0.975 604 T CB 1.435 70.218 68.868 -0.141 0.000 0.981 604 T HN 0.801 nan 8.240 nan 0.000 0.439 605 T N 1.417 115.869 114.554 -0.169 0.000 2.788 605 T HA 0.298 4.648 4.350 -0.000 0.000 0.287 605 T C -1.689 172.956 174.700 -0.090 0.000 1.007 605 T CA -1.511 60.528 62.100 -0.102 0.000 1.005 605 T CB 0.425 69.121 68.868 -0.288 0.000 1.012 605 T HN 0.130 nan 8.240 nan 0.000 0.530 606 P HA -0.079 nan 4.420 nan 0.000 0.216 606 P C 1.420 178.828 177.300 0.180 0.000 1.153 606 P CA 1.181 64.366 63.100 0.142 0.000 0.858 606 P CB -0.151 31.675 31.700 0.210 0.000 0.789 607 W N -1.557 119.789 121.300 0.077 0.000 2.961 607 W HA 0.340 5.000 4.660 -0.000 0.000 0.240 607 W C 0.637 177.220 176.519 0.107 0.000 1.305 607 W CA 0.594 57.988 57.345 0.081 0.000 1.465 607 W CB -1.672 27.833 29.460 0.076 0.000 1.135 607 W HN 0.210 nan 8.180 nan 0.000 0.688 608 G N 0.384 109.093 108.800 -0.152 0.000 2.176 608 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.232 608 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.232 608 G C -0.224 174.490 174.900 -0.310 0.000 0.986 608 G CA -0.141 44.861 45.100 -0.163 0.000 0.643 608 G HN 0.240 nan 8.290 nan 0.000 0.522 609 F N 1.465 120.897 119.950 -0.863 0.000 2.502 609 F HA 0.599 5.126 4.527 -0.000 0.000 0.371 609 F C 0.632 176.201 175.800 -0.384 0.000 1.083 609 F CA -0.791 56.754 58.000 -0.759 0.000 1.174 609 F CB 0.512 38.679 39.000 -1.387 0.000 1.096 609 F HN 0.064 nan 8.300 nan 0.000 0.545 610 L N 7.335 128.197 121.223 -0.602 0.000 2.305 610 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 610 L C -0.625 175.981 176.870 -0.439 0.000 1.085 610 L CA 0.102 54.740 54.840 -0.337 0.000 0.813 610 L CB 0.322 42.334 42.059 -0.078 0.000 1.157 610 L HN 0.796 nan 8.230 nan 0.000 0.436 611 H N 2.345 121.183 119.070 -0.387 0.000 3.003 611 H HA 0.681 5.237 4.556 -0.000 0.000 0.327 611 H C -3.020 171.723 175.328 -0.976 0.000 1.353 611 H CA -2.016 53.548 56.048 -0.806 0.000 1.142 611 H CB 0.678 30.297 29.762 -0.237 0.000 1.864 611 H HN 0.248 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 62.748 63.100 -0.587 0.000 0.800 612 P CB 0.000 31.455 31.700 -0.409 0.000 0.726