data_Chemical_Shift_Index_Parameters loop_ _Citation_full ; Wishart, D.S., Sykes, B.D., and Richards, F.M., "Relationship between Nuclear Magnetic Resonance Chemical Shift and Protein Secondary Structure," J. Mol. Biol. 222, 311-333 (1991). ; ; Wishart, D.S., Sykes, B.D., and Richards, F.M., "The Chemical Shift Index: A Fast and Simple Method for the Assignment of Protein Secondary Structure through NMR Spectroscopy," Biochemistry 31, 1647-1651 (1992). ; ; Wishart, D.S. and Sykes, B.D., "The 13C Chemical-Shift Index: A Simple Method for the Identification of Protein Secondary Structure Using 13C Chemical-Shift Data," J. Biomol. NMR 4, 171-180 (1994). ; stop_ _Details ; The CSI Chemical shift values are referenced to TSP. ; loop_ _Residue_label _Atom_name _Atom_type _All_chem_shift_value _Coil_chem_shift_value _Beta_strand_chem_shift_value _Helix_chem_shift_value _CSI_chem_shift_value _CSI_chem_shift_range ALA H H 8.12 8.11 8.25 8.08 . . ALA HA H 4.20 4.19 4.67 4.05 4.35 0.10 ALA C C 176.8 176.1 175.6 177.7 177.1 0.5 ALA CA C 51.9 51.7 49.7 53.2 52.5 0.7 ALA CB C . . . . 19.0 0.7 ALA N N 122.5 122.2 122.6 122.6 . . CYS ox H H 8.35 8.18 8.62 7.90 . . CYS ox HA H 4.74 4.52 5.10 4.15 4.65 0.10 CYS ox C C 172.9 . 173.8 172.8 175.1 0.5 CYS ox CA C 56.0 56.3 . 55.7 58.0 0.7 CYS ox CB C . . . . 41.8 0.7 CYS ox N N 117.9 117.9 118.5 117.6 . . CYS red C C . . . . 174.8 0.5 CYS red CA C . . . . 58.3 0.7 CYS red CB C . . . . 28.6 0.7 ASP H H 8.33 8.38 8.56 8.16 . . ASP HA H 4.62 4.63 5.07 4.45 4.76 0.10 ASP C C 175.9 175.3 . 176.1 177.2 0.5 ASP CA C 53.2 53.4 51.1 53.5 54.1 0.7 ASP CB C . . . . 40.8 0.7 ASP N N 119.9 120.0 122.6 119.2 . . GLU H H 8.30 8.40 8.49 8.20 . . GLU HA H 4.22 4.24 4.85 4.00 4.29 0.10 GLU C C 176.7 174.6 . 177.0 176.1 0.5 GLU CA C 56.5 54.9 52.9 57.5 56.7 0.7 GLU CB C . . . . 29.7 0.7 GLU N N 120.5 121.3 122.9 119.7 . . PHE H H 8.36 7.93 8.78 8.19 . . PHE HA H 4.58 4.42 5.08 4.16 4.66 0.10 PHE C C 174.1 173.4 172.2 175.4 175.8 0.5 PHE CA C 57.5 . 55.4 58.9 57.9 0.7 PHE CB C . . . . 39.3 0.7 PHE N N 121.1 120.3 122.5 120.0 . . GLY H H 8.33 8.36 8.44 8.07 . . GLY HA2 H 4.14 4.11 4.47 3.88 3.97 0.10 GLY HA3 H 3.64 3.65 3.69 3.57 . . GLY C C 172.2 172.1 171.0 174.3 173.6 0.5 GLY CA C 44.2 44.0 43.1 45.7 45.0 0.7 GLY N N 109.0 109.2 109.7 107.9 . . HIS H H 8.26 8.36 8.57 7.90 . . HIS HA H 4.57 4.59 4.97 4.20 4.63 0.10 HIS C C 174.8 . . 174.7 175.1 0.5 HIS CA C 54.2 54.5 . 54.7 55.8 0.7 HIS CB C . . . . 32.0 0.7 HIS N N 119.2 119.6 121.1 116.6 . . ILE H H 8.27 7.99 8.57 8.06 . . ILE HA H 4.14 4.09 4.61 3.67 3.95 0.10 ILE C C 175.5 . 174.1 175.7 176.9 0.5 ILE CA C 60.6 . 58.8 63.2 62.6 0.7 ILE CB C . . . . 37.5 0.7 ILE N N 123.2 123.0 125.7 120.8 . . LYS H H 8.19 8.29 8.55 7.91 . . LYS HA H 4.23 4.23 4.72 3.95 4.36 0.10 LYS C C 175.7 176.2 174.2 176.4 176.5 0.5 LYS CA C 55.7 55.2 54.0 57.4 56.7 0.7 LYS CB C . . . . 32.3 0.7 LYS N N 121.0 121.5 122.5 120.4 . . LEU H H 8.25 7.99 8.58 8.11 . . LEU HA H 4.29 4.35 4.69 3.98 4.17 0.10 LEU C C 175.2 174.9 173.6 176.4 177.1 0.5 LEU CA C 53.9 52.8 52.6 55.6 55.7 0.7 LEU CB C . . . . 41.9 0.7 LEU N N 121.4 122.2 123.1 120.2 . . MET H H 8.21 8.12 8.72 8.03 . . MET HA H 4.32 4.32 4.88 4.07 4.52 0.10 MET C C 176.1 174.5 . 176.1 175.8 0.5 MET CA C 55.7 . 53.9 56.1 56.6 0.7 MET CB C . . . . 32.8 0.7 MET N N 117.7 124.1 123.2 114.1 . . ASN H H 8.38 8.33 8.62 8.20 . . ASN HA H 4.68 4.62 5.03 4.41 4.75 0.10 ASN C C 173.7 174.6 172.8 174.8 175.1 0.5 ASN CA C 50.9 50.5 49.9 53.3 53.6 0.7 ASN CB C . . . . 39.0 0.7 ASN N N 119.1 119.1 121.5 118.0 . . PRO H H . . . . . . PRO HA H 4.41 4.33 4.79 4.12 4.44 0.10 PRO C C 174.9 174.7 174.5 . 176.0 4.0 PRO CA C 61.8 61.7 61.2 . 62.9 4.0 PRO CB C . . . . 31.7 4.0 PRO N N 128.9 133.6 127.5 123.2 . . GLN H H 8.23 8.19 8.51 8.11 . . GLN HA H 4.31 4.28 4.88 4.02 4.37 0.10 GLN C C 174.1 . 173.3 175.4 176.3 0.5 GLN CA C 53.6 55.5 53.6 56.0 56.2 0.7 GLN CB C . . . . 30.1 0.7 GLN N N 120.1 120.7 121.7 118.5 . . ARG H H 8.22 8.23 8.50 8.09 . . ARG HA H 4.24 4.32 4.65 3.99 4.38 0.10 ARG C C 175.9 . . 177.3 176.5 0.5 ARG CA C 55.7 55.0 52.1 57.7 56.3 0.7 ARG CB C . . . . 30.3 0.7 ARG N N 120.3 119.5 123.0 119.8 . . SER H H 8.32 8.30 8.56 8.07 . . SER HA H 4.52 4.38 4.96 4.25 4.50 0.10 SER C C 172.6 172.3 . . 173.7 0.5 SER CA C 57.4 58.1 55.5 . 58.3 0.7 SER CB C . . . . 62.7 0.7 SER N N 116.4 116.5 118.7 114.8 . . THR H H 8.27 8.17 8.44 8.10 . . THR HA H 4.50 4.37 4.85 4.02 4.35 0.10 THR C C 173.5 173.8 172.5 174.7 175.2 0.5 THR CA C 60.8 61.0 59.0 63.5 63.1 0.7 THR CB C . . . . 68.1 0.7 THR N N 114.3 113.2 114.4 115.1 . . VAL H H 8.26 8.08 8.54 7.96 . . VAL HA H 4.13 4.11 4.56 3.58 3.95 0.10 VAL C C 174.2 . 173.0 175.9 177.1 0.5 VAL CA C 60.2 61.4 58.2 63.6 63.0 0.7 VAL CB C . . . . 31.7 0.7 VAL N N 120.8 122.3 121.4 119.7 . . TRP H H 8.22 8.03 8.56 7.94 . . TRP HA H 4.63 4.42 5.03 4.29 4.70 0.10 TRP C C 172.9 . . . 175.8 0.5 TRP CA C 53.5 . . . 57.8 0.7 TRP CB C . . . . 28.3 0.7 TRP N N 120.5 121.7 . 118.0 . . TYR H H 8.36 8.10 8.69 8.04 . . TYR HA H 4.62 4.43 5.03 4.15 4.60 0.10 TYR C C 173.1 . 172.9 . 175.7 0.5 TYR CA C 55.8 55.6 55.8 . 58.6 0.7 TYR CB C . . . . 38.7 0.7 TYR N N 122.0 122.1 122.1 121.7 . . stop_