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 1lez_1_B DATA FIRST_RESID 97 DATA SEQUENCE KKDLRISC 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 97 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 97 K C 0.000 176.600 176.600 -0.000 0.000 0.988 97 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 97 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 98 K N 0.534 120.934 120.400 -0.000 0.000 2.533 98 K HA 0.621 4.941 4.320 -0.000 0.000 0.284 98 K C -0.972 175.628 176.600 -0.000 0.000 1.025 98 K CA 0.110 56.397 56.287 -0.000 0.000 0.900 98 K CB 0.784 33.284 32.500 -0.000 0.000 1.519 98 K HN 0.864 9.114 8.250 -0.000 0.000 0.432 99 D N 1.579 121.979 120.400 -0.000 0.000 4.216 99 D HA -0.122 4.518 4.640 -0.000 0.000 0.187 99 D C -0.214 176.086 176.300 -0.000 0.000 1.247 99 D CA 0.858 54.858 54.000 -0.000 0.000 0.671 99 D CB -1.181 39.619 40.800 -0.000 0.000 1.061 99 D HN 0.404 8.774 8.370 -0.000 0.000 0.511 100 L N 0.655 121.878 121.223 -0.000 0.000 2.439 100 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 100 L C 1.406 178.276 176.870 -0.000 0.000 1.153 100 L CA -0.238 54.602 54.840 -0.000 0.000 0.808 100 L CB 0.493 42.552 42.059 -0.000 0.000 1.126 100 L HN 0.118 8.348 8.230 -0.000 0.000 0.460 101 R N 1.808 122.308 120.500 -0.000 0.000 2.598 101 R HA 0.637 4.977 4.340 -0.000 0.000 0.279 101 R C -0.301 175.999 176.300 -0.000 0.000 0.984 101 R CA -0.575 55.525 56.100 -0.000 0.000 0.999 101 R CB 1.029 31.329 30.300 -0.000 0.000 1.114 101 R HN 0.686 8.956 8.270 -0.000 0.000 0.493 102 I N 0.314 120.884 120.570 -0.000 0.000 4.240 102 I HA 0.134 4.304 4.170 -0.000 0.000 0.331 102 I C 0.195 176.312 176.117 -0.000 0.000 1.381 102 I CA -0.046 61.254 61.300 -0.000 0.000 1.136 102 I CB 1.157 39.157 38.000 -0.000 0.000 1.137 102 I HN 0.617 8.827 8.210 -0.000 0.000 0.411 103 S N -0.363 115.337 115.700 -0.000 0.000 2.570 103 S HA 0.640 5.110 4.470 -0.000 0.000 0.286 103 S C -0.774 173.826 174.600 -0.000 0.000 1.099 103 S CA -0.384 57.816 58.200 -0.000 0.000 0.913 103 S CB 1.837 65.037 63.200 -0.000 0.000 1.085 103 S HN 0.155 8.465 8.310 -0.000 0.000 0.480 104 C N 0.000 119.300 119.300 -0.000 0.000 2.653 104 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 104 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 104 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 104 C HN 0.000 8.230 8.230 -0.000 0.000 0.568