data_Standard_amino_acid_chemical_shifts_pentapeptide_GGXGG_in_Urea _Citation_full ; Schwarzinger, S., Kroon, G. J. A., Foss, T. R., Wright, P. E., Dyson, H. J. "Random coil chemical shifts in acidic 8 M urea: implementation of random coil shift data in NMRView", J. Biomol. NMR 18, 43-48 (2000) ; _Details ; Values obtained from a pentapeptide of the following sequence : GGXGG ; _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GGXGG . mM 20 40 . urea 8 M . . . DSS 10 mM . . . HCl 150 mM . . . stop_ loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.3 0.05 n/a temperature 293 0.2 K stop_ loop_ _Residue_label _Atom_name _Atom_type _Chem_shift_value ALA H H 8.35 ALA HA H 4.35 ALA HB H 1.42 ALA C C 178.5 ALA CA C 52.82 ALA CB C 19.26 ALA N N 125 ASN H H 8.51 ASN HA H 4.79 ASN HB2 H 2.88 ASN HB3 H 2.81 ASN HD21 H 7.59 ASN HD22 H 7.01 ASN C C 176.1 ASN CA C 53.33 ASN CB C 39.09 ASN CG C 177.3 ASN N N 119 ASP H H 8.56 ASP HA H 4.82 ASP HB2 H 2.98 ASP HB3 H 2.91 ASP C C 175.9 ASP CA C 52.99 ASP CB C 38.33 ASP CG C 177.4 ASP N N 119.1 ARG H H 8.39 ARG HA H 4.38 ARG HB2 H 1.91 ARG HB3 H 1.79 ARG HG2 H 1.68 ARG HG3 H 1.64 ARG HD2 H 3.2 ARG HD3 H 3.2 ARG HE H 7.2 ARG C C 177.1 ARG CA C 56.48 ARG CB C 30.93 ARG CG C 27.33 ARG CD C 43.55 ARG CZ C 159.7 ARG N N 121.2 CYSS H H 8.54 CYSS HA H 4.76 CYSS HB2 H 3.29 CYSS HB3 H 3.02 CYSS C C 175.5 CYSS CA C 55.63 CYSS CB C 41.22 CYSS N N 118.7 CYS H H 8.44 CYS HA H 4.59 CYS HB2 H 2.98 CYS HB3 H 2.98 CYS C C 175.3 CYS CA C 58.63 CYS CB C 28.34 CYS N N 118.8 GLN H H 8.44 GLN HA H 4.38 GLN HB2 H 2.17 GLN HB3 H 2.01 GLN HG2 H 2.39 GLN HG3 H 2.39 GLN HE21 H 7.5 GLN HE22 H 6.91 GLN C C 176.8 GLN CA C 56.22 GLN CB C 29.53 GLN CG C 33.96 GLN CD C 180.5 GLN N N 120.5 GLU H H 8.4 GLU HA H 4.42 GLU HB2 H 2.18 GLU HB3 H 2.01 GLU HG2 H 2.5 GLU HG3 H 2.5 GLU C C 176.8 GLU CA C 56.09 GLU CB C 28.88 GLU CG C 32.88 GLU CD C 180 GLU N N 120.2 GLY H H 8.41 GLY HA2 H 4.02 GLY C C 174.9 GLY CA C 45.39 GLY N N 107.5 HIS H H 8.56 HIS HA H 4.79 HIS HB2 H 3.35 HIS HB3 H 3.19 HIS HE1 H 8.61 HIS HD2 H 7.31 HIS C C 175.1 HIS CA C 55.39 HIS CB C 29.12 HIS CE1 C 136.4 HIS CD2 C 120.2 HIS CG C 131.4 HIS N N 118.1 ILE H H 8.17 ILE HA H 4.21 ILE HB H 1.89 ILE HG12 H 1.48 ILE HG13 H 1.19 ILE HG2 H 0.93 ILE HD1 H 0.88 ILE C C 177.1 ILE CA C 61.62 ILE CB C 38.91 ILE CG1 C 27.46 ILE CG2 C 17.47 ILE CD1 C 13.16 ILE N N 120.4 LEU H H 8.28 LEU HA H 4.38 LEU HB2 H 1.67 LEU HB3 H 1.62 LEU HG H 1.62 LEU HD1 H 0.93 LEU HD2 H 0.88 LEU C C 178.2 LEU CA C 55.47 LEU CB C 42.46 LEU CG C 27.11 LEU CD1 C 24.99 LEU CD2 C 23.32 LEU N N 122.4 LYS H H 8.36 LYS HA H 4.36 LYS HB2 H 1.89 LYS HB3 H 1.77 LYS HG2 H 1.47 LYS HG3 H 1.42 LYS HD2 H 1.68 LYS HD3 H 1.68 LYS C C 177.4 LYS CA C 56.71 LYS CB C 33.21 LYS CG C 25.01 LYS CD C 29.33 LYS CE C 42.35 LYS N N 121.6 MET H H 8.42 MET HA H 4.52 MET HB2 H 2.15 MET HB3 H 2.03 MET HG2 H 2.63 MET HG3 H 2.64 MET HE H 2.11 MET C C 177.1 MET CA C 55.77 MET CB C 32.94 MET CG C 32.25 MET CE C 16.96 MET N N 120.3 PHE H H 8.31 PHE HA H 4.65 PHE HB2 H 3.19 PHE HB3 H 3.04 PHE HD1 H 7.28 PHE HE1 H 7.38 PHE HZ H 7.33 PHE HE2 H 7.38 PHE HD2 H 7.28 PHE C C 176.6 PHE CA C 58.09 PHE CB C 39.75 PHE CG C 139.2 PHE CD1 C 132 PHE CE1 C 131.5 PHE CZ C 130 PHE CE2 C 131.5 PHE CD2 C 132 PHE N N 120.7 PRO_t HA H 4.45 PRO_t HB2 H 2.29 PRO_t HB3 H 1.99 PRO_t HG2 H 2.04 PRO_t HG3 H 2.04 PRO_t HD2 H 3.67 PRO_t HD3 H 3.61 PRO_t C C 177.8 PRO_t CA C 63.7 PRO_t CB C 32.22 PRO_t CG C 27.32 PRO_t CD C 49.81 PRO_c HA H 4.6 PRO_c HB2 H 2.39 PRO_c HB3 H 2.18 PRO_c HG2 H 1.95 PRO_c HG3 H 1.88 PRO_c HD2 H 3.6 PRO_c HD3 H 3.54 PRO_c CA C 63 PRO_c CB C 34.8 PRO_c CG C 24.9 PRO_c CD C 50.4 SER H H 8.43 SER HA H 4.51 SER HB2 H 3.95 SER HB3 H 3.9 SER C C 175.4 SER CA C 58.67 SER CB C 64.06 SER N N 115.5 THR H H 8.25 THR HA H 4.43 THR HB H 4.33 THR HG2 H 1.22 THR C C 175.6 THR CA C 62.01 THR CB C 70.01 THR CG2 C 21.6 THR N N 112 TRP H H 8.22 TRP HA H 4.7 TRP HB2 H 3.34 TRP HB3 H 3.25 TRP HE1 H 10.63 TRP HD1 H 7.28 TRP HE3 H 7.65 TRP HZ3 H 7.18 TRP HH2 H 7.26 TRP HZ2 H 7.51 TRP C C 177.1 TRP CA C 57.6 TRP CB C 29.75 TRP CD1 C 127.4 TRP CG C 111.7 TRP CE3 C 122.2 TRP CZ3 C 124.8 TRP CH2 C 121.1 TRP CZ2 C 114.8 TRP CE2 C 139 TRP CD2 C 129.6 TRP N N 122.1 TYR H H 8.26 TYR HA H 4.58 TYR HB2 H 3.09 TYR HB3 H 2.97 TYR HD1 H 7.15 TYR HE1 H 6.86 TYR HE2 H 6.86 TYR HD2 H 7.15 TYR C C 176.7 TYR CA C 58.28 TYR CB C 38.94 TYR CG C 130.8 TYR CD1 C 133.3 TYR CE1 C 118.3 TYR CZ C 157.5 TYR CE2 C 118.3 TYR CD2 C 133.3 TYR N N 120.9 VAL H H 8.16 VAL HA H 4.16 VAL HB H 2.11 VAL HG1 H 0.96 VAL HG2 H 0.96 VAL C C 177 VAL CA C 62.61 VAL CB C 32.82 VAL CG1 C 21.11 VAL CG2 C 20.34 VAL N N 119.3 stop_