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 1f95_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSCDKSTQT 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 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 1.369 117.069 115.700 -0.000 0.000 2.550 2 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 2 S C -1.821 172.779 174.600 -0.000 0.000 1.110 2 S CA -0.058 58.142 58.200 -0.000 0.000 1.013 2 S CB 1.964 65.163 63.200 -0.000 0.000 1.152 2 S HN 0.562 8.872 8.310 -0.000 0.000 0.450 3 C N 4.368 123.668 119.300 -0.000 0.000 3.178 3 C HA 0.023 4.483 4.460 -0.000 0.000 0.428 3 C C -1.727 173.263 174.990 -0.000 0.000 0.967 3 C CA -0.233 58.785 59.018 -0.000 0.000 1.205 3 C CB 1.016 28.756 27.740 -0.000 0.000 1.584 3 C HN 0.113 8.343 8.230 -0.000 0.000 0.591 4 D N 3.691 124.091 120.400 -0.000 0.000 2.341 4 D HA 0.053 4.693 4.640 -0.000 0.000 0.245 4 D C -1.255 175.045 176.300 -0.000 0.000 1.106 4 D CA 0.224 54.224 54.000 -0.000 0.000 0.905 4 D CB 0.690 41.490 40.800 -0.000 0.000 1.202 4 D HN 0.010 8.380 8.370 -0.000 0.000 0.426 5 K N 1.421 121.821 120.400 -0.000 0.000 2.575 5 K HA 0.101 4.421 4.320 -0.000 0.000 0.255 5 K C -1.063 175.537 176.600 -0.000 0.000 0.953 5 K CA -0.224 56.063 56.287 -0.000 0.000 0.840 5 K CB 0.755 33.255 32.500 -0.000 0.000 1.303 5 K HN -0.164 8.086 8.250 -0.000 0.000 0.438 6 S N 4.201 119.901 115.700 -0.000 0.000 2.600 6 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 6 S C -0.660 173.940 174.600 -0.000 0.000 1.325 6 S CA 0.280 58.480 58.200 -0.000 0.000 1.002 6 S CB 0.555 63.755 63.200 -0.000 0.000 0.921 6 S HN 0.253 8.563 8.310 -0.000 0.000 0.554 7 T N -2.202 112.352 114.554 -0.000 0.000 3.097 7 T HA 0.269 4.619 4.350 -0.000 0.000 0.332 7 T C -1.839 172.861 174.700 -0.000 0.000 1.269 7 T CA -0.475 61.625 62.100 -0.000 0.000 1.076 7 T CB 2.386 71.254 68.868 -0.000 0.000 1.209 7 T HN 0.383 8.623 8.240 -0.000 0.000 0.474 8 Q N 3.331 123.131 119.800 -0.000 0.000 2.386 8 Q HA 0.355 4.695 4.340 -0.000 0.000 0.274 8 Q C -0.628 175.372 176.000 -0.000 0.000 1.011 8 Q CA -0.939 54.864 55.803 -0.000 0.000 0.867 8 Q CB 1.459 30.197 28.738 -0.000 0.000 1.409 8 Q HN 0.836 9.106 8.270 -0.000 0.000 0.395 9 T N 0.000 114.554 114.554 -0.000 0.000 3.816 9 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 9 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 9 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 9 T HN 0.000 8.240 8.240 -0.000 0.000 0.658