data_Standard_amino_acid_chemical_shifts loop_ _Citation_ID _Citation_full 1 ; Bundi, A. and Wuthrich, K., "1H-NMR Parameters of the Common Amino Acid Residues Measured in Aqueous Solutions of the Linear Tetrapeptides H-Gly-Gly-X-L-Ala-OH," Biopolymers 18, 285-297 (1979). ; 2 ; Richarz, R. and Wuthrich, K., "Carbon-13 NMR Chemical Shifts of the Common Amino Acid Residues Measured in Aqueous Solutions of the Linear Tetrapeptides H-Gly-Gly-X-L-Ala-OH," Biopolymers 17, 2133-2141 (1978). ; 3 ; Wuthrich, K. "NMR in Biological Research: Peptides and Proteins," North Holland, Amsterdam (1975). ; stop_ _Details ; Geminal groups are not stereospecifically assigned, although values have been listed in the table for specific atoms or groups. Users should refer to the references for details about the specific molecules studied and the conditions used. ; loop_ _Conditions_ID _Conditions_citation_ID _Conditions_molecule _Conditions_solvent _Conditions_pD _Conditions_temperature _Conditons_chem_shift_reference _Conditions_chem_shfit_reference_details one 1 'linear tetrapeptide' D2O 7.0 35C TSP . two 2 'linear tetrapeptide' D2O . 35C TMS 'internal ref. dioxane at 67.8ppm' three 3 'free amino acid; protonated' D2O . . DSS . four 3 'free amino acid; zwiterion' D2O . . DSS . five 3 'free amino acid; deprotonated' D2O . . DSS . six 3 'free amino acid' TFA . . TMS . seven 3 'linear tetrapeptide' DMSO . . TMS . stop_ loop_ _Residue_label _Atom_name _Atom_type _Cond_one_chem_shift_value _Cond_two_chem_shift_value _Cond_three_chem_shift_value _Cond_four_chem_shift_value _Cond_five_chem_shift_value _Cond_six_chem_shift_value _Cond_seven_chem_shift_value ALA H H 8.249 . . . . 7.41 8.04 ALA HA H 4.349 . 4.20 4.11 3.22 4.49 4.34 ALA HB H 1.395 . 1.59 . 1.22 1.86 1.22 ALA C C . 175.8 . . . . 171.8 ALA CA C . 50.8 . . . . 48.0 ALA CB C . 17.7 . . . . 18.2 CYS2 H H 8.312 . . . . . 8.29 CYS2 HA H 4.686 . 4.55 . 3.58 . 4.64 CYS2 HB2 H 3.278 . 3.47 . 3.13 . 3.16 CYS2 HB3 H 2.958 . 3.38 . 2.92 . 2.88 CYS2 HG H . . . . . . . CYS2 C C . 173.9 . . . . 169.7 CYS2 CA C . 53.9 . . . . 51.6 CYS2 CB C . 40.0 . . . . 40.3 CYS H H . . . . . 7.58 . CYS HA H . . 4.31 3.98 3.56 4.68 . CYS HB2 H . . 3.16 3.08 2.98 3.41 . CYS HB3 H . . 3.11 3.05 2.80 3.36 . CYS HG H . . . . . 1.84 . CYS C C . . . . . . . CYS CA C . . . . . . . CYS CB C . . . . . . . ASP H H 8.410 . . . . 7.73 8.21 ASP HA H 4.765 . 4.39 4.09 3.56 4.76 4.63 ASP HB2 H 2.837 . 3.14 3.01 2.64 3.54 2.70 ASP HB3 H 2.753 . 3.14 3.00 2.29 3.54 2.44 ASP HD2 H . . . . . . 12.23 ASP C C . 174.2 . . . . 170.3 ASP CA C . 52.7 . . . . 49.2 ASP CB C . 39.8 . . . . 36.3 ASP CG C . 178.5 . . . . 171.5 GLU H H 8.368 . . . . 7.71 8.05 GLU HA H 4.295 . 4.16 3.81 3.23 4.60 4.34 GLU HB2 H 2.092 . 2.28 2.15 1.84 2.63 1.87 GLU HB3 H 1.969 . 2.24 2.15 1.84 2.55 1.87 GLU HG2 H 2.314 . 2.64 2.55 2.21 3.01 2.26 GLU HG3 H 2.283 . 2.64 2.55 2.21 3.01 2.26 GLU HE2 H . . . . . . 12.08 GLU C C . 173.7 . . . . 170.9 GLU CA C . 55.4 . . . . 51.4 GLU CB C . 28.7 . . . . 27.6 GLU CG C . 34.9 . . . . 30.0 GLU CD C . 182.8 . . . . 173.9 PHE H H 8.228 . . . . 7.33 8.14 PHE HA H 4.663 . 4.38 3.98 3.51 4.68 4.56 PHE HB2 H 3.223 . 3.33 3.26 2.99 3.64 3.03 PHE HB3 H 2.991 . 3.26 3.13 2.86 3.37 2.75 PHE HD1 H 7.339 . 7.37 . 7.33 7.43 7.26 PHE HD2 H 7.339 . 7.37 . 7.33 7.43 7.26 PHE HE1 H 7.339 . 7.37 . 7.33 7.43 7.26 PHE HE2 H 7.339 . 7.37 . 7.33 7.43 7.26 PHE HZ H 7.339 . 7.37 . 7.33 7.43 7.26 PHE C C . 172.9 . . . . 170.9 PHE CA C . 56.2 . . . . 53.6 PHE CB C . 38.4 . . . . 37.7 PHE CG C . 137.8 . . . . 137.8 PHE CD1 C . 130.4 . . . . 127.9 PHE CD2 C . 130.4 . . . . 127.9 PHE CE1 C . 129.9 . . . . 129.0 PHE CE2 C . 129.9 . . . . 129.0 PHE CZ C . 128.3 . . . . 126.1 GLY H H 8.391 . . . . 7.47 8.15 GLY HA2 H 3.972 . 3.94 3.55 3.22 4.28 3.76 GLY HA3 H 3.972 . 3.94 3.55 3.22 4.28 3.76 GLY C C . 171.8 . . . . 168.7 GLY CA C . 43.9 . . . . 42.1 HIS H H 8.415 . . . . 7.82 8.31 HIS HA H 4.630 . 4.45 3.98 3.51 4.91 4.66 HIS HB2 H 3.263 . 3.49 3.19 2.97 3.87 3.22 HIS HB3 H 3.198 . 3.49 3.14 2.84 3.87 2.96 HIS HD1 H . . . . . . . HIS HD2 H 7.140 . 7.49 7.05 6.93 7.66 7.35 HIS HE1 H 8.120 . 8.70 7.75 7.68 8.73 8.35 HIS HE2 H . . . . . . 14.20 HIS C C . 172.2 . . . . 170.0 HIS CA C . 53.6 . . . . 51.8 HIS CB C . 28.1 . . . . 27.6 HIS CG C . 129.5 . . . . 130.3 HIS CD2 C . 119.0 . . . . 116.8 HIS CE1 C . 135.2 . . . . 133.6 ILE H H 8.195 . . . . 7.35 8.26 ILE HA H 4.224 . 4.05 3.65 3.10 4.41 4.25 ILE HB H 1.894 . 2.06 1.95 1.64 2.28 . ILE HG12 H 1.478 . 2.42 1.29 1.24 1.70 . ILE HG13 H 1.190 . 2.42 1.29 1.24 1.55 . ILE HG2 H 0.943 . 1.04 1.00 0.93 1.21 0.86 ILE HD1 H 0.885 . 0.96 0.94 0.89 1.10 0.84 ILE C C . 174.2 . . . . 170.6 ILE CA C . 59.6 . . . . 56.2 ILE CB C . 37.5 . . . . 37.1 ILE CG1 C . 25.5 . . . . 24.2 ILE CG2 C . 15.8 . . . . 15.1 ILE CD1 C . 11.1 . . . . 11.0 LYS H H 8.408 . . . . 7.60 8.06 LYS HA H 4.358 . 4.08 3.46 3.24 4.52 4.29 LYS HB2 H 1.870 . 1.94 1.69 1.53 2.35 1.57 LYS HB3 H 1.747 . 1.94 1.69 1.53 2.26 1.57 LYS HG2 H 1.471 . 1.52 1.43 1.28 1.82 1.40 LYS HG3 H 1.471 . 1.52 1.43 1.28 1.82 1.40 LYS HD2 H 1.708 . 1.71 1.69 1.40 2.00 1.57 LYS HD3 H 1.708 . 1.71 1.69 1.40 2.00 1.57 LYS HE2 H 3.023 . 3.06 2.99 2.60 3.38 2.73 LYS HE3 H 3.023 . 3.06 2.99 2.60 3.38 2.73 LYS HZ H 7.519 . . . . 6.97 8.03 LYS C C . 174.5 . . . . 171.2 LYS CA C . 54.6 . . . . 51.8 LYS CB C . 31.9 . . . . 26.6 LYS CG C . 23.2 . . . . 22.1 LYS CD C . 27.6 . . . . 31.5 LYS CE C . 40.4 . . . . 38.6 LEU H H 8.423 . . . . 7.38 7.95 LEU HA H 4.385 . 4.07 3.72 3.27 4.48 4.37 LEU HB2 H 1.649 . 1.80 1.70 1.46 2.00 . LEU HB3 H 1.649 . 1.80 1.70 1.42 2.00 . LEU HG H 1.649 . 1.80 1.70 1.68 2.00 . LEU HD1 H 0.943 . 0.96 0.96 0.92 1.11 0.89 LEU HD2 H 0.899 . 0.96 0.94 0.90 1.10 0.85 LEU C C . 174.7 . . . . 171.7 LEU CA C . 53.8 . . . . 50.5 LEU CB C . 41.2 . . . . 41.0 LEU CG C . 25.7 . . . . 24.0 LEU CD1 C . 23.6 . . . . 23.0 LEU CD2 C . 22.1 . . . . 21.6 MET H H 8.418 . . . . 7.73 8.07 MET HA H 4.513 . 4.24 3.85 3.23 4.67 4.41 MET HB2 H 2.164 . 2.28 2.15 1.88 2.64 1.87 MET HB3 H 2.000 . 2.28 2.15 1.88 2.50 1.87 MET HG2 H 2.633 . 2.69 2.97 2.56 2.96 2.47 MET HG3 H 2.633 . 2.69 2.97 2.56 2.96 2.47 MET HE H 2.128 . 2.12 2.13 2.12 2.27 2.05 MET C C . 173.4 . . . . 170.9 MET CA C . 54.0 . . . . 51.5 MET CB C . 31.7 . . . . 32.0 MET CG C . 30.6 . . . . 29.3 MET CE C . 15.5 . . . . 14.6 ASN H H 8.747 . . . . 7.79 8.14 ASN HA H 4.755 . 4.38 4.00 3.59 4.72 4.61 ASN HB2 H 2.831 . 3.06 2.92 2.67 3.48 2.60 ASN HB3 H 2.755 . 3.06 2.87 2.44 3.48 2.38 ASN HD21 H 6.912 . . . . 7.39 7.28 ASN HD22 H 7.591 . . . . 7.39 6.88 ASN C C . 173.1 . . . . 170.9 ASN CA C . 51.5 . . . . 49.3 ASN CB C . 37.7 . . . . 37.1 ASN CG C . 175.6 . . . . 171.2 PROt H1 H . . . . . 8.08 . PROt H2 H . . . . . 7.71 . PROt HA H 4.471 . 4.45 4.11 3.46 4.78 . PROt HB2 H 2.295 . 2.41 2.31 2.12 2.74 . PROt HB3 H 1.981 . 2.17 2.11 1.72 2.50 . PROt HG2 H 2.030 . 2.06 2.00 1.72 2.35 . PROt HG3 H 2.030 . 2.06 2.00 1.72 2.29 . PROt HD2 H 3.653 . 3.42 3.40 2.74 3.82 . PROt HD3 H 3.653 . 3.42 3.33 3.02 3.76 . PROt C C . 174.1 . . . . . PROt CA C . 61.9 . . . . . PROt CB C . 30.6 . . . . . PROt CG C . 25.6 . . . . . PROt CD C . 48.3 . . . . . PROc C C . 173.7 . . . . . PROc CA C . 61.4 . . . . . PROc CB C . 33.0 . . . . . PROc CG C . 23.3 . . . . . PROc CD C . 48.9 . . . . . GLN H H 8.411 . . . . 7.90 8.06 GLN HA H 4.373 . 4.18 3.77 3.27 4.55 4.32 GLN HB2 H 2.131 . 2.27 2.14 1.86 2.64 1.89 GLN HB3 H 2.010 . 2.27 2.14 1.86 2.55 1.80 GLN HG2 H 2.379 . 2.55 2.45 2.31 2.99 2.13 GLN HG3 H 2.379 . 2.55 2.45 2.31 2.99 2.13 GLN HE21 H 6.875 . . . . 7.58 7.24 GLN HE22 H 7.594 . . . . 7.58 6.76 GLN C C . 174.0 . . . . 170.9 GLN CA C . 54.1 . . . . 51.7 GLN CB C . 28.1 . . . . 27.9 GLN CG C . 32.2 . . . . 31.1 GLN CD C . 179.0 . . . . 173.5 ARG H H 8.274 . . . . 7.60 8.07 ARG HA H 4.396 . 4.13 3.21 3.19 4.46 4.38 ARG HB2 H 1.915 . 2.02 1.63 1.61 2.34 1.56 ARG HB3 H 1.796 . 2.02 1.63 1.61 2.25 1.56 ARG HG2 H 1.719 . 1.88 1.63 1.61 2.06 1.56 ARG HG3 H 1.719 . 1.88 1.63 1.61 2.06 1.56 ARG HD2 H 3.312 . 3.27 3.21 3.19 3.43 3.17 ARG HD3 H 3.312 . 3.27 3.21 3.19 3.43 3.17 ARG HE H . . . . . 6.50 . ARG HH11 H . . . . . 6.19 . ARG HH12 H . . . . . 6.19 . ARG HH21 H . . . . . 6.19 . ARG HH22 H . . . . . 6.19 . ARG C C . 173.4 . . . . 171.0 ARG CA C . 54.6 . . . . 51.7 ARG CB C . 29.6 . . . . 29.5 ARG CG C . 25.5 . . . . 24.7 ARG CD C . 41.8 . . . . 40.3 ARG CZ C . 157.9 . . . . 159.3 ARG NH1 N . . . . . . . ARG NH2 N . . . . . . . SER H H 8.380 . . . . 7.70 7.98 SER HA H 4.498 . 4.22 3.84 3.35 4.65 4.34 SER HB2 H 3.885 . 4.07 3.95 3.75 4.56 3.60 SER HB3 H 3.885 . 4.03 3.95 3.72 4.51 3.60 SER HG H . . . . . . 5.92 SER C C . 172.6 . . . . 169.7 SER CA C . 56.6 . . . . 54.8 SER CB C . 62.3 . . . . 61.6 THR H H 8.236 . . . . 7.63 7.83 THR HA H 4.346 . 4.42 3.58 3.10 4.44 4.22 THR HB H 4.220 . 4.03 4.25 3.95 4.82 3.93 THR HG1 H . . . . . . 4.79 THR HG2 H 1.232 . 1.36 1.32 1.20 1.67 1.07 THR C C . 172.5 . . . . 169.9 THR CA C . 60.1 . . . . 58.0 THR CB C . 68.4 . . . . 66.6 THR CG2 C . 20.0 . . . . 19.7 VAL H H 8.436 . . . . 7.33 7.88 VAL HA H 4.184 . 3.98 3.59 3.05 4.32 4.26 VAL HB H 2.130 . 2.37 2.27 1.92 2.60 1.97 VAL HG1 H 0.969 . 1.05 0.98 0.86 1.25 0.98 VAL HG2 H 0.942 . 1.07 1.33 0.92 1.25 0.92 VAL C C . 173.9 . . . . 170.4 VAL CA C . 60.7 . . . . 57.0 VAL CB C . 31.4 . . . . 30.8 VAL CG1 C . 19.6 . . . . 19.0 VAL CG2 C . 18.6 . . . . 17.9 TRP H H 8.094 . . . . 7.05 8.09 TRP HA H 4.702 . 4.43 4.05 3.59 4.71 4.58 TRP HB2 H 3.322 . 3.45 3.45 3.02 3.79 3.16 TRP HB3 H 3.195 . 3.50 3.31 3.19 3.57 2.93 TRP HD1 H 7.244 . 7.38 7.31 6.72 7.24 7.17 TRP HE1 H 10.220 . . . . . 10.76 TRP HE3 H 7.649 . 7.73 7.72 7.26 7.58 7.65 TRP HZ2 H 7.504 . 7.59 7.52 7.02 7.42 7.35 TRP HZ3 H 7.167 . 7.28 7.28 6.72 7.29 7.01 TRP HH2 H 7.244 . 7.28 7.28 6.72 7.19 7.10 TRP C C . 173.4 . . . . 171.2 TRP CA C . 55.7 . . . . 53.1 TRP CB C . 28.1 . . . . 27.9 TRP CG C . 110.3 . . . . 109.7 TRP CD1 C . 125.9 . . . . 120.5 TRP CD2 C . 128.3 . . . . 127.2 TRP CE2 C . 137.6 . . . . 135.9 TRP CE3 C . 120.7 . . . . 117.9 TRP CZ2 C . 113.2 . . . . 111.0 TRP CZ3 C . 123.2 . . . . 123.5 TRP CH2 C . 119.8 . . . . 118.2 TYR H H 8.183 . . . . 7.37 8.04 TYR HA H 4.604 . 3.32 3.93 3.44 4.64 4.46 TYR HB2 H 3.127 . 3.24 3.05 2.72 3.60 2.91 TYR HB3 H 2.922 . 3.19 3.17 2.88 3.34 2.64 TYR HD1 H 7.149 . 7.18 7.19 7.04 7.27 7.02 TYR HD2 H 7.149 . 7.18 7.19 7.04 7.27 7.02 TYR HE1 H 6.857 . 6.90 6.90 6.67 7.03 6.64 TYR HE2 H 6.857 . 6.90 6.90 6.67 7.03 6.64 TYR HH H . . . . . . 9.13 TYR C C . 172.9 . . . . 171.0 TYR CA C . 56.3 . . . . 53.9 TYR CB C . 37.5 . . . . 36.9 TYR CG C . 129.5 . . . . 127.9 TYR CD1 C . 131.8 . . . . 130.1 TYR CD2 C . 131.8 . . . . 130.1 TYR CE1 C . 116.7 . . . . 114.9 TYR CE2 C . 116.7 . . . . 114.9 TYR CZ C . 155.5 . . . . 155.5 stop_