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 1dkd_1_F DATA FIRST_RESID 602 DATA SEQUENCE WMTTPWGFLH P 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 602 W HA 0.000 nan 4.660 nan 0.000 0.303 602 W C 0.000 176.404 176.519 -0.192 0.000 1.175 602 W CA 0.000 57.258 57.345 -0.145 0.000 1.226 602 W CB 0.000 29.381 29.460 -0.132 0.000 1.126 603 M N 0.983 120.518 119.600 -0.109 0.000 2.658 603 M HA 0.776 5.256 4.480 0.001 0.000 0.295 603 M C -0.585 175.588 176.300 -0.213 0.000 1.248 603 M CA -0.683 54.494 55.300 -0.204 0.000 0.843 603 M CB 2.518 34.922 32.600 -0.328 0.000 1.749 603 M HN 0.177 nan 8.290 nan 0.000 0.464 604 T N 0.824 115.307 114.554 -0.118 0.000 2.890 604 T HA 0.416 4.766 4.350 0.001 0.000 0.295 604 T C -0.171 174.486 174.700 -0.072 0.000 0.993 604 T CA -0.795 61.251 62.100 -0.090 0.000 0.979 604 T CB 1.040 69.864 68.868 -0.073 0.000 0.967 604 T HN 0.850 nan 8.240 nan 0.000 0.441 605 T N 1.813 116.303 114.554 -0.107 0.000 2.795 605 T HA 0.158 4.508 4.350 0.001 0.000 0.314 605 T C -1.558 173.062 174.700 -0.134 0.000 1.069 605 T CA -1.068 60.940 62.100 -0.154 0.000 1.071 605 T CB 0.206 68.765 68.868 -0.515 0.000 0.988 605 T HN 0.132 nan 8.240 nan 0.000 0.543 606 P HA -0.042 nan 4.420 nan 0.000 0.218 606 P C 1.064 178.488 177.300 0.207 0.000 1.146 606 P CA 1.031 64.217 63.100 0.144 0.000 0.813 606 P CB -0.072 31.762 31.700 0.223 0.000 0.778 607 W N -2.511 118.842 121.300 0.087 0.000 3.353 607 W HA 0.537 5.197 4.660 0.000 0.000 0.304 607 W C 0.512 177.102 176.519 0.117 0.000 1.273 607 W CA 0.280 57.677 57.345 0.087 0.000 1.773 607 W CB -1.324 28.180 29.460 0.073 0.000 1.095 607 W HN 0.144 nan 8.180 nan 0.000 0.676 608 G N 0.927 109.674 108.800 -0.088 0.000 2.157 608 G HA2 -0.306 3.654 3.960 0.001 0.000 0.239 608 G HA3 -0.306 3.654 3.960 0.001 0.000 0.239 608 G C -0.404 174.393 174.900 -0.170 0.000 0.982 608 G CA -0.230 44.819 45.100 -0.084 0.000 0.650 608 G HN 0.224 nan 8.290 nan 0.000 0.527 609 F N 1.979 121.543 119.950 -0.643 0.000 2.444 609 F HA 0.590 5.118 4.527 0.000 0.000 0.360 609 F C 0.776 176.439 175.800 -0.228 0.000 1.106 609 F CA -0.856 56.813 58.000 -0.553 0.000 1.170 609 F CB 0.545 38.857 39.000 -1.146 0.000 1.113 609 F HN 0.090 nan 8.300 nan 0.000 0.521 610 L N 7.680 128.642 121.223 -0.435 0.000 2.319 610 L HA 0.312 4.653 4.340 0.001 0.000 0.280 610 L C -0.986 175.860 176.870 -0.039 0.000 1.099 610 L CA -0.293 54.437 54.840 -0.184 0.000 0.828 610 L CB 0.199 42.160 42.059 -0.164 0.000 1.150 610 L HN 0.854 nan 8.230 nan 0.000 0.442 611 H N 3.329 122.470 119.070 0.118 0.000 3.064 611 H HA 0.621 5.178 4.556 0.000 0.000 0.352 611 H C -2.970 172.241 175.328 -0.194 0.000 1.260 611 H CA -1.782 54.299 56.048 0.055 0.000 1.160 611 H CB 1.280 31.114 29.762 0.120 0.000 1.879 611 H HN 0.254 nan 8.280 nan 0.000 0.544 612 P HA 0.000 nan 4.420 nan 0.000 0.000 612 P CA 0.000 62.506 63.100 -0.991 0.000 0.000 612 P CB 0.000 31.103 31.700 -0.995 0.000 0.000