################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50709 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RGGmini_pH3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-13C HSQC aliphatic' . . . 50709 1 3 '2D 1H-1H COSY' . . . 50709 1 4 '2D 1H-1H TOCSY' . . . 50709 1 5 '2D 1H-1H NOESY' . . . 50709 1 6 '2D 1H-13C HSQC aromatic' . . . 50709 1 7 '2D 1H-15N HSQC' . . . 50709 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50709 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ARG HA H 1 4.08 0.01 . 1 . . . . . 1 ARG HA . 50709 1 2 . 1 . 1 2 2 ARG HB2 H 1 1.92 0.01 . 1 . . . . . 1 ARG HB2 . 50709 1 3 . 1 . 1 2 2 ARG HB3 H 1 1.93 0.01 . 1 . . . . . 1 ARG HB3 . 50709 1 4 . 1 . 1 2 2 ARG HG2 H 1 1.66 0.01 . 1 . . . . . 1 ARG HG2 . 50709 1 5 . 1 . 1 2 2 ARG HG3 H 1 1.66 0.01 . 1 . . . . . 1 ARG HG3 . 50709 1 6 . 1 . 1 2 2 ARG HD2 H 1 3.19 0.01 . 1 . . . . . 1 ARG HD2 . 50709 1 7 . 1 . 1 2 2 ARG HD3 H 1 3.19 0.01 . 1 . . . . . 1 ARG HD3 . 50709 1 8 . 1 . 1 2 2 ARG HE H 1 7.22 0.01 . 1 . . . . . 1 ARG HE . 50709 1 9 . 1 . 1 2 2 ARG CA C 13 58.25 0.1 . 1 . . . . . 1 ARG CA . 50709 1 10 . 1 . 1 2 2 ARG CB C 13 30.95 0.1 . 1 . . . . . 1 ARG CB . 50709 1 11 . 1 . 1 2 2 ARG CG C 13 27.0 0.1 . 1 . . . . . 1 ARG CG . 50709 1 12 . 1 . 1 2 2 ARG CD C 13 43.1 0.1 . 1 . . . . . 1 ARG CD . 50709 1 13 . 1 . 1 3 3 GLY H H 1 8.90 0.01 . 1 . . . . . 2 GLY H . 50709 1 14 . 1 . 1 3 3 GLY HA2 H 1 4.01 0.01 . 1 . . . . . 2 GLY HA2 . 50709 1 15 . 1 . 1 3 3 GLY HA3 H 1 4.01 0.01 . 1 . . . . . 2 GLY HA3 . 50709 1 16 . 1 . 1 3 3 GLY CA C 13 45.1 0.2 . 1 . . . . . 2 GLY CA . 50709 1 17 . 1 . 1 4 4 GLY H H 1 8.44 0.01 . 1 . . . . . 3 GLY H . 50709 1 18 . 1 . 1 4 4 GLY HA2 H 1 3.87 0.01 . 1 . . . . . 3 GLY HA2 . 50709 1 19 . 1 . 1 4 4 GLY HA3 H 1 3.87 0.01 . 1 . . . . . 3 GLY HA3 . 50709 1 20 . 1 . 1 4 4 GLY CA C 13 45.1 0.2 . 1 . . . . . 3 GLY CA . 50709 1 21 . 1 . 1 5 5 TYR H H 1 8.39 0.01 . 1 . . . . . 4 TYR H . 50709 1 22 . 1 . 1 5 5 TYR HA H 1 4.51 0.01 . 1 . . . . . 4 TYR HA . 50709 1 23 . 1 . 1 5 5 TYR HB2 H 1 3.01 0.01 . 2 . . . . . 4 TYR HB2 . 50709 1 24 . 1 . 1 5 5 TYR HB3 H 1 2.91 0.01 . 2 . . . . . 4 TYR HB3 . 50709 1 25 . 1 . 1 5 5 TYR HD1 H 1 7.07 0.01 . 3 . . . . . 4 TYR HD1 . 50709 1 26 . 1 . 1 5 5 TYR HD2 H 1 7.07 0.01 . 3 . . . . . 4 TYR HD2 . 50709 1 27 . 1 . 1 5 5 TYR HE1 H 1 6.79 0.01 . 3 . . . . . 4 TYR HE1 . 50709 1 28 . 1 . 1 5 5 TYR HE2 H 1 6.79 0.01 . 3 . . . . . 4 TYR HE2 . 50709 1 29 . 1 . 1 5 5 TYR CA C 13 58.37 0.1 . 1 . . . . . 4 TYR CA . 50709 1 30 . 1 . 1 5 5 TYR CB C 13 38.46 0.1 . 1 . . . . . 4 TYR CB . 50709 1 31 . 1 . 1 5 5 TYR CD1 C 13 133.0 0.1 . 3 . . . . . 4 TYR CD1 . 50709 1 32 . 1 . 1 5 5 TYR CD2 C 13 133.0 0.1 . 3 . . . . . 4 TYR CD2 . 50709 1 33 . 1 . 1 5 5 TYR CE1 C 13 117.9 0.1 . 3 . . . . . 4 TYR CE1 . 50709 1 34 . 1 . 1 5 5 TYR CE2 C 13 117.9 0.1 . 3 . . . . . 4 TYR CE2 . 50709 1 35 . 1 . 1 6 6 GLY H H 1 8.60 0.01 . 1 . . . . . 5 GLY H . 50709 1 36 . 1 . 1 6 6 GLY HA2 H 1 3.82 0.01 . 1 . . . . . 5 GLY HA2 . 50709 1 37 . 1 . 1 6 6 GLY HA3 H 1 3.82 0.01 . 1 . . . . . 5 GLY HA3 . 50709 1 38 . 1 . 1 6 6 GLY CA C 13 45.1 0.1 . 1 . . . . . 5 GLY CA . 50709 1 39 . 1 . 1 7 7 GLY H H 1 7.89 0.01 . 1 . . . . . 6 GLY H . 50709 1 40 . 1 . 1 7 7 GLY HA2 H 1 3.89 0.01 . 1 . . . . . 6 GLY HA2 . 50709 1 41 . 1 . 1 7 7 GLY HA3 H 1 3.89 0.01 . 1 . . . . . 6 GLY HA3 . 50709 1 42 . 1 . 1 7 7 GLY CA C 13 45.1 0.1 . 1 . . . . . 6 GLY CA . 50709 1 43 . 1 . 1 8 8 ARG H H 1 8.42 0.01 . 1 . . . . . 7 ARG H . 50709 1 44 . 1 . 1 8 8 ARG HA H 1 4.28 0.01 . 1 . . . . . 7 ARG HA . 50709 1 45 . 1 . 1 8 8 ARG HB2 H 1 1.87 0.01 . 2 . . . . . 7 ARG HB2 . 50709 1 46 . 1 . 1 8 8 ARG HB3 H 1 1.74 0.01 . 2 . . . . . 7 ARG HB3 . 50709 1 47 . 1 . 1 8 8 ARG HG2 H 1 1.62 0.01 . 2 . . . . . 7 ARG HG2 . 50709 1 48 . 1 . 1 8 8 ARG HG3 H 1 1.56 0.01 . 2 . . . . . 7 ARG HG3 . 50709 1 49 . 1 . 1 8 8 ARG HD2 H 1 3.19 0.01 . 1 . . . . . 7 ARG HD2 . 50709 1 50 . 1 . 1 8 8 ARG HD3 H 1 3.19 0.01 . 1 . . . . . 7 ARG HD3 . 50709 1 51 . 1 . 1 8 8 ARG HE H 1 7.19 0.01 . 1 . . . . . 7 ARG HE . 50709 1 52 . 1 . 1 8 8 ARG CA C 13 56.3 0.1 . 1 . . . . . 7 ARG CA . 50709 1 53 . 1 . 1 8 8 ARG CB C 13 30.4 0.1 . 1 . . . . . 7 ARG CB . 50709 1 54 . 1 . 1 8 8 ARG CG C 13 27.0 0.1 . 1 . . . . . 7 ARG CG . 50709 1 55 . 1 . 1 8 8 ARG CD C 13 43.1 0.1 . 1 . . . . . 7 ARG CD . 50709 1 56 . 1 . 1 9 9 GLY H H 1 8.62 0.01 . 1 . . . . . 8 GLY H . 50709 1 57 . 1 . 1 9 9 GLY HA2 H 1 3.91 0.01 . 1 . . . . . 8 GLY HA2 . 50709 1 58 . 1 . 1 9 9 GLY HA3 H 1 3.91 0.01 . 1 . . . . . 8 GLY HA3 . 50709 1 59 . 1 . 1 9 9 GLY CA C 13 45.1 0.2 . 1 . . . . . 8 GLY CA . 50709 1 60 . 1 . 1 10 10 GLY H H 1 8.25 0.01 . 1 . . . . . 9 GLY H . 50709 1 61 . 1 . 1 10 10 GLY HA2 H 1 3.87 0.01 . 1 . . . . . 9 GLY HA2 . 50709 1 62 . 1 . 1 10 10 GLY HA3 H 1 3.87 0.01 . 1 . . . . . 9 GLY HA3 . 50709 1 63 . 1 . 1 10 10 GLY CA C 13 45.1 0.2 . 1 . . . . . 9 GLY CA . 50709 1 64 . 1 . 1 11 11 TRP H H 1 8.28 0.01 . 1 . . . . . 10 TRP H . 50709 1 65 . 1 . 1 11 11 TRP HA H 1 4.64 0.01 . 1 . . . . . 10 TRP HA . 50709 1 66 . 1 . 1 11 11 TRP HB2 H 1 3.29 0.01 . . . . . . . 10 TRP HB2 . 50709 1 67 . 1 . 1 11 11 TRP HB3 H 1 3.21 0.01 . . . . . . . 10 TRP HB3 . 50709 1 68 . 1 . 1 11 11 TRP HD1 H 1 7.21 0.01 . 1 . . . . . 10 TRP HD1 . 50709 1 69 . 1 . 1 11 11 TRP HE1 H 1 10.17 0.01 . 1 . . . . . 10 TRP HE1 . 50709 1 70 . 1 . 1 11 11 TRP HE3 H 1 7.58 0.01 . 1 . . . . . 10 TRP HE3 . 50709 1 71 . 1 . 1 11 11 TRP HZ2 H 1 7.45 0.01 . 1 . . . . . 10 TRP HZ2 . 50709 1 72 . 1 . 1 11 11 TRP HZ3 H 1 7.13 0.01 . 1 . . . . . 10 TRP HZ3 . 50709 1 73 . 1 . 1 11 11 TRP HH2 H 1 7.22 0.01 . 1 . . . . . 10 TRP HH2 . 50709 1 74 . 1 . 1 11 11 TRP CA C 13 57.5 0.1 . 1 . . . . . 10 TRP CA . 50709 1 75 . 1 . 1 11 11 TRP CB C 13 29.3 0.1 . 1 . . . . . 10 TRP CB . 50709 1 76 . 1 . 1 11 11 TRP CD1 C 13 126.8 0.1 . 1 . . . . . 10 TRP CD1 . 50709 1 77 . 1 . 1 11 11 TRP CE3 C 13 120.7 0.1 . 1 . . . . . 10 TRP CE3 . 50709 1 78 . 1 . 1 11 11 TRP CZ2 C 13 114.4 0.1 . 1 . . . . . 10 TRP CZ2 . 50709 1 79 . 1 . 1 11 11 TRP CZ3 C 13 121.9 0.1 . 1 . . . . . 10 TRP CZ3 . 50709 1 80 . 1 . 1 11 11 TRP CH2 C 13 124.5 0.1 . 1 . . . . . 10 TRP CH2 . 50709 1 81 . 1 . 1 11 11 TRP NE1 N 15 129.5 0.2 . 1 . . . . . 10 TRP NE1 . 50709 1 82 . 1 . 1 12 12 GLY H H 1 8.56 0.01 . 1 . . . . . 11 GLY H . 50709 1 83 . 1 . 1 12 12 GLY HA2 H 1 3.79 0.01 . 1 . . . . . 11 GLY HA2 . 50709 1 84 . 1 . 1 12 12 GLY HA3 H 1 3.79 0.01 . 1 . . . . . 11 GLY HA3 . 50709 1 85 . 1 . 1 12 12 GLY CA C 13 45.1 0.2 . 1 . . . . . 11 GLY CA . 50709 1 86 . 1 . 1 13 13 GLY H H 1 8.24 0.01 . 1 . . . . . 12 GLY H . 50709 1 87 . 1 . 1 13 13 GLY HA2 H 1 3.81 0.01 . 1 . . . . . 12 GLY HA2 . 50709 1 88 . 1 . 1 13 13 GLY HA3 H 1 3.81 0.01 . 1 . . . . . 12 GLY HA3 . 50709 1 89 . 1 . 1 13 13 GLY CA C 13 45.1 0.1 . 1 . . . . . 12 GLY CA . 50709 1 90 . 1 . 1 14 14 ARG H H 1 8.29 0.01 . 1 . . . . . 13 ARG H . 50709 1 91 . 1 . 1 14 14 ARG HA H 1 4.33 0.01 . 1 . . . . . 13 ARG HA . 50709 1 92 . 1 . 1 14 14 ARG HB2 H 1 1.90 0.01 . 2 . . . . . 13 ARG HB2 . 50709 1 93 . 1 . 1 14 14 ARG HB3 H 1 1.77 0.01 . 2 . . . . . 13 ARG HB3 . 50709 1 94 . 1 . 1 14 14 ARG HG2 H 1 1.61 0.01 . 1 . . . . . 13 ARG HG2 . 50709 1 95 . 1 . 1 14 14 ARG HG3 H 1 1.61 0.01 . 1 . . . . . 13 ARG HG3 . 50709 1 96 . 1 . 1 14 14 ARG HD2 H 1 3.19 0.01 . 1 . . . . . 13 ARG HD2 . 50709 1 97 . 1 . 1 14 14 ARG HD3 H 1 3.19 0.01 . 1 . . . . . 13 ARG HD3 . 50709 1 98 . 1 . 1 14 14 ARG HE H 1 7.19 0.01 . 1 . . . . . 13 ARG HE . 50709 1 99 . 1 . 1 14 14 ARG CA C 13 56.1 0.1 . 1 . . . . . 13 ARG CA . 50709 1 100 . 1 . 1 14 14 ARG CB C 13 30.6 0.1 . 1 . . . . . 13 ARG CB . 50709 1 101 . 1 . 1 14 14 ARG CG C 13 27.0 0.1 . 1 . . . . . 13 ARG CG . 50709 1 102 . 1 . 1 14 14 ARG CD C 13 43.1 0.1 . 1 . . . . . 13 ARG CD . 50709 1 103 . 1 . 1 15 15 GLY H H 1 8.61 0.01 . 1 . . . . . 14 GLY H . 50709 1 104 . 1 . 1 15 15 GLY HA2 H 1 3.91 0.01 . 1 . . . . . 14 GLY HA2 . 50709 1 105 . 1 . 1 15 15 GLY HA3 H 1 3.91 0.01 . 1 . . . . . 14 GLY HA3 . 50709 1 106 . 1 . 1 15 15 GLY CA C 13 45.1 0.2 . 1 . . . . . 14 GLY CA . 50709 1 107 . 1 . 1 16 16 GLY H H 1 7.88 0.01 . 1 . . . . . 15 GLY H . 50709 1 108 . 1 . 1 16 16 GLY HA2 H 1 3.80 0.01 . 2 . . . . . 15 GLY HA2 . 50709 1 109 . 1 . 1 16 16 GLY HA3 H 1 3.80 0.01 . 2 . . . . . 15 GLY HA3 . 50709 1 110 . 1 . 1 16 16 GLY CA C 13 45.1 0.1 . 1 . . . . . 15 GLY CA . 50709 1 111 . 1 . 1 17 17 TYR H H 1 7.94 0.01 . 1 . . . . . 16 TYR H . 50709 1 112 . 1 . 1 17 17 TYR HA H 1 4.45 0.01 . 1 . . . . . 16 TYR HA . 50709 1 113 . 1 . 1 17 17 TYR HB2 H 1 3.06 0.01 . 2 . . . . . 16 TYR HB2 . 50709 1 114 . 1 . 1 17 17 TYR HB3 H 1 2.87 0.01 . 2 . . . . . 16 TYR HB3 . 50709 1 115 . 1 . 1 17 17 TYR HD1 H 1 7.07 0.01 . 3 . . . . . 16 TYR HD1 . 50709 1 116 . 1 . 1 17 17 TYR HD2 H 1 7.07 0.01 . 3 . . . . . 16 TYR HD2 . 50709 1 117 . 1 . 1 17 17 TYR HE1 H 1 6.79 0.01 . 3 . . . . . 16 TYR HE1 . 50709 1 118 . 1 . 1 17 17 TYR HE2 H 1 6.79 0.01 . 3 . . . . . 16 TYR HE2 . 50709 1 119 . 1 . 1 17 17 TYR CA C 13 59.2 0.1 . 1 . . . . . 16 TYR CA . 50709 1 120 . 1 . 1 17 17 TYR CB C 13 39.2 0.1 . 1 . . . . . 16 TYR CB . 50709 1 121 . 1 . 1 17 17 TYR CD1 C 13 133.0 0.1 . 3 . . . . . 16 TYR CD1 . 50709 1 122 . 1 . 1 17 17 TYR CD2 C 13 133.0 0.1 . 3 . . . . . 16 TYR CD2 . 50709 1 123 . 1 . 1 17 17 TYR CE1 C 13 117.9 0.1 . 3 . . . . . 16 TYR CE1 . 50709 1 124 . 1 . 1 17 17 TYR CE2 C 13 117.9 0.1 . 3 . . . . . 16 TYR CE2 . 50709 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50709 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'RGGmini_pH 10' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 9 '2D 1H-13C HSQC aliphatic' . . . 50709 2 10 '2D 1H-1H COSY' . . . 50709 2 11 '2D 1H-1H TOCSY' . . . 50709 2 12 '2D 1H-1H NOESY' . . . 50709 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50709 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ARG HA H 1 4.08 0.01 . 1 . . . . . 1 ARG HA . 50709 2 2 . 1 . 1 2 2 ARG HB2 H 1 1.89 0.01 . 2 . . . . . 1 ARG HB2 . 50709 2 3 . 1 . 1 2 2 ARG HB3 H 1 1.75 0.01 . 2 . . . . . 1 ARG HB3 . 50709 2 4 . 1 . 1 2 2 ARG HG2 H 1 1.60 0.01 . 1 . . . . . 1 ARG HG2 . 50709 2 5 . 1 . 1 2 2 ARG HG3 H 1 1.60 0.01 . 1 . . . . . 1 ARG HG3 . 50709 2 6 . 1 . 1 2 2 ARG HD2 H 1 3.11 0.01 . 1 . . . . . 1 ARG HD2 . 50709 2 7 . 1 . 1 2 2 ARG HD3 H 1 3.11 0.01 . 1 . . . . . 1 ARG HD3 . 50709 2 8 . 1 . 1 2 2 ARG CA C 13 58.3 0.1 . 1 . . . . . 1 ARG CA . 50709 2 9 . 1 . 1 2 2 ARG CB C 13 31.0 0.1 . 1 . . . . . 1 ARG CB . 50709 2 10 . 1 . 1 2 2 ARG CG C 13 27.0 0.1 . 1 . . . . . 1 ARG CG . 50709 2 11 . 1 . 1 2 2 ARG CD C 13 43.1 0.1 . 1 . . . . . 1 ARG CD . 50709 2 12 . 1 . 1 3 3 GLY HA2 H 1 3.93 0.01 . 2 . . . . . 2 GLY HA2 . 50709 2 13 . 1 . 1 3 3 GLY HA3 H 1 3.93 0.01 . 2 . . . . . 2 GLY HA3 . 50709 2 14 . 1 . 1 3 3 GLY CA C 13 45.1 0.4 . 1 . . . . . 2 GLY CA . 50709 2 15 . 1 . 1 4 4 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 3 GLY HA2 . 50709 2 16 . 1 . 1 4 4 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 3 GLY HA3 . 50709 2 17 . 1 . 1 4 4 GLY CA C 13 45.1 0.4 . 1 . . . . . 3 GLY CA . 50709 2 18 . 1 . 1 5 5 TYR HA H 1 4.47 0.01 . 1 . . . . . 4 TYR HA . 50709 2 19 . 1 . 1 5 5 TYR HB2 H 1 3.03 0.01 . 2 . . . . . 4 TYR HB2 . 50709 2 20 . 1 . 1 5 5 TYR HB3 H 1 2.92 0.01 . 2 . . . . . 4 TYR HB3 . 50709 2 21 . 1 . 1 5 5 TYR HD1 H 1 7.00 0.01 . 3 . . . . . 4 TYR HD1 . 50709 2 22 . 1 . 1 5 5 TYR HD2 H 1 7.00 0.01 . 3 . . . . . 4 TYR HD2 . 50709 2 23 . 1 . 1 5 5 TYR HE1 H 1 6.68 0.01 . 3 . . . . . 4 TYR HE1 . 50709 2 24 . 1 . 1 5 5 TYR HE2 H 1 6.68 0.01 . 3 . . . . . 4 TYR HE2 . 50709 2 25 . 1 . 1 5 5 TYR CA C 13 58.4 0.1 . 1 . . . . . 4 TYR CA . 50709 2 26 . 1 . 1 5 5 TYR CB C 13 38.5 0.1 . 1 . . . . . 4 TYR CB . 50709 2 27 . 1 . 1 5 5 TYR CD1 C 13 133.2 0.1 . 3 . . . . . 4 TYR CD1 . 50709 2 28 . 1 . 1 5 5 TYR CD2 C 13 133.2 0.1 . 3 . . . . . 4 TYR CD2 . 50709 2 29 . 1 . 1 5 5 TYR CE1 C 13 119.6 0.1 . 3 . . . . . 4 TYR CE1 . 50709 2 30 . 1 . 1 5 5 TYR CE2 C 13 119.6 0.1 . 3 . . . . . 4 TYR CE2 . 50709 2 31 . 1 . 1 6 6 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 5 GLY HA2 . 50709 2 32 . 1 . 1 6 6 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 5 GLY HA3 . 50709 2 33 . 1 . 1 6 6 GLY CA C 13 45.1 0.4 . 1 . . . . . 5 GLY CA . 50709 2 34 . 1 . 1 7 7 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 6 GLY HA2 . 50709 2 35 . 1 . 1 7 7 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 6 GLY HA3 . 50709 2 36 . 1 . 1 7 7 GLY CA C 13 45.1 0.4 . 1 . . . . . 6 GLY CA . 50709 2 37 . 1 . 1 8 8 ARG HA H 1 4.34 0.01 . 1 . . . . . 7 ARG HA . 50709 2 38 . 1 . 1 8 8 ARG HB2 H 1 1.95 0.01 . 2 . . . . . 7 ARG HB2 . 50709 2 39 . 1 . 1 8 8 ARG HB3 H 1 1.83 0.01 . 2 . . . . . 7 ARG HB3 . 50709 2 40 . 1 . 1 8 8 ARG HG2 H 1 1.60 0.01 . 1 . . . . . 7 ARG HG2 . 50709 2 41 . 1 . 1 8 8 ARG HG3 H 1 1.60 0.01 . 1 . . . . . 7 ARG HG3 . 50709 2 42 . 1 . 1 8 8 ARG HD2 H 1 3.11 0.01 . 1 . . . . . 7 ARG HD2 . 50709 2 43 . 1 . 1 8 8 ARG HD3 H 1 3.11 0.01 . 1 . . . . . 7 ARG HD3 . 50709 2 44 . 1 . 1 8 8 ARG CA C 13 56.3 0.1 . 1 . . . . . 7 ARG CA . 50709 2 45 . 1 . 1 8 8 ARG CB C 13 30.4 0.1 . 1 . . . . . 7 ARG CB . 50709 2 46 . 1 . 1 8 8 ARG CG C 13 27.0 0.1 . 1 . . . . . 7 ARG CG . 50709 2 47 . 1 . 1 8 8 ARG CD C 13 43.1 0.1 . 1 . . . . . 7 ARG CD . 50709 2 48 . 1 . 1 9 9 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 8 GLY HA2 . 50709 2 49 . 1 . 1 9 9 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 8 GLY HA3 . 50709 2 50 . 1 . 1 9 9 GLY CA C 13 45.1 0.4 . 1 . . . . . 8 GLY CA . 50709 2 51 . 1 . 1 10 10 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 9 GLY HA2 . 50709 2 52 . 1 . 1 10 10 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 9 GLY HA3 . 50709 2 53 . 1 . 1 10 10 GLY CA C 13 45.1 0.4 . 1 . . . . . 9 GLY CA . 50709 2 54 . 1 . 1 11 11 TRP HA H 1 4.72 0.01 . 1 . . . . . 10 TRP HA . 50709 2 55 . 1 . 1 11 11 TRP HB2 H 1 3.31 0.01 . 2 . . . . . 10 TRP HB2 . 50709 2 56 . 1 . 1 11 11 TRP HB3 H 1 3.29 0.01 . 2 . . . . . 10 TRP HB3 . 50709 2 57 . 1 . 1 11 11 TRP HD1 H 1 7.20 0.01 . 1 . . . . . 10 TRP HD1 . 50709 2 58 . 1 . 1 11 11 TRP HE3 H 1 7.56 0.01 . 1 . . . . . 10 TRP HE3 . 50709 2 59 . 1 . 1 11 11 TRP HZ2 H 1 7.44 0.01 . 1 . . . . . 10 TRP HZ2 . 50709 2 60 . 1 . 1 11 11 TRP HZ3 H 1 7.11 0.01 . 1 . . . . . 10 TRP HZ3 . 50709 2 61 . 1 . 1 11 11 TRP HH2 H 1 7.20 0.01 . 1 . . . . . 10 TRP HH2 . 50709 2 62 . 1 . 1 11 11 TRP CA C 13 57.5 0.1 . 1 . . . . . 10 TRP CA . 50709 2 63 . 1 . 1 11 11 TRP CB C 13 29.3 0.1 . 1 . . . . . 10 TRP CB . 50709 2 64 . 1 . 1 11 11 TRP CD1 C 13 127.2 0.1 . 1 . . . . . 10 TRP CD1 . 50709 2 65 . 1 . 1 11 11 TRP CE3 C 13 120.9 0.1 . 1 . . . . . 10 TRP CE3 . 50709 2 66 . 1 . 1 11 11 TRP CZ2 C 13 114.7 0.1 . 1 . . . . . 10 TRP CZ2 . 50709 2 67 . 1 . 1 11 11 TRP CZ3 C 13 122.1 0.1 . 1 . . . . . 10 TRP CZ3 . 50709 2 68 . 1 . 1 11 11 TRP CH2 C 13 124.7 0.1 . 1 . . . . . 10 TRP CH2 . 50709 2 69 . 1 . 1 12 12 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 11 GLY HA2 . 50709 2 70 . 1 . 1 12 12 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 11 GLY HA3 . 50709 2 71 . 1 . 1 12 12 GLY CA C 13 45.1 0.4 . 1 . . . . . 11 GLY CA . 50709 2 72 . 1 . 1 13 13 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 12 GLY HA2 . 50709 2 73 . 1 . 1 13 13 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 12 GLY HA3 . 50709 2 74 . 1 . 1 13 13 GLY CA C 13 45.1 0.4 . 1 . . . . . 12 GLY CA . 50709 2 75 . 1 . 1 14 14 ARG HA H 1 4.22 0.01 . 1 . . . . . 13 ARG HA . 50709 2 76 . 1 . 1 14 14 ARG HB2 H 1 1.97 0.01 . 2 . . . . . 13 ARG HB2 . 50709 2 77 . 1 . 1 14 14 ARG HB3 H 1 1.85 0.01 . 2 . . . . . 13 ARG HB3 . 50709 2 78 . 1 . 1 14 14 ARG HG2 H 1 1.70 0.01 . 1 . . . . . 13 ARG HG2 . 50709 2 79 . 1 . 1 14 14 ARG HG3 H 1 1.70 0.01 . 1 . . . . . 13 ARG HG3 . 50709 2 80 . 1 . 1 14 14 ARG HD2 H 1 3.11 0.01 . 1 . . . . . 13 ARG HD2 . 50709 2 81 . 1 . 1 14 14 ARG HD3 H 1 3.11 0.01 . 1 . . . . . 13 ARG HD3 . 50709 2 82 . 1 . 1 14 14 ARG CA C 13 56.1 0.1 . 1 . . . . . 13 ARG CA . 50709 2 83 . 1 . 1 14 14 ARG CB C 13 30.6 0.1 . 1 . . . . . 13 ARG CB . 50709 2 84 . 1 . 1 14 14 ARG CG C 13 27.0 0.1 . 1 . . . . . 13 ARG CG . 50709 2 85 . 1 . 1 14 14 ARG CD C 13 43.1 0.1 . 1 . . . . . 13 ARG CD . 50709 2 86 . 1 . 1 15 15 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 14 GLY HA2 . 50709 2 87 . 1 . 1 15 15 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 14 GLY HA3 . 50709 2 88 . 1 . 1 15 15 GLY CA C 13 45.1 0.4 . 1 . . . . . 14 GLY CA . 50709 2 89 . 1 . 1 16 16 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 15 GLY HA2 . 50709 2 90 . 1 . 1 16 16 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 15 GLY HA3 . 50709 2 91 . 1 . 1 16 16 GLY CA C 13 45.1 0.4 . 1 . . . . . 15 GLY CA . 50709 2 92 . 1 . 1 17 17 TYR HA H 1 4.42 0.01 . 1 . . . . . 16 TYR HA . 50709 2 93 . 1 . 1 17 17 TYR HB2 H 1 3.05 0.01 . 2 . . . . . 16 TYR HB2 . 50709 2 94 . 1 . 1 17 17 TYR HB3 H 1 2.86 0.01 . 2 . . . . . 16 TYR HB3 . 50709 2 95 . 1 . 1 17 17 TYR HD1 H 1 7.00 0.01 . 3 . . . . . 16 TYR HD1 . 50709 2 96 . 1 . 1 17 17 TYR HD2 H 1 7.00 0.01 . 3 . . . . . 16 TYR HD2 . 50709 2 97 . 1 . 1 17 17 TYR HE1 H 1 6.68 0.01 . 3 . . . . . 16 TYR HE1 . 50709 2 98 . 1 . 1 17 17 TYR HE2 H 1 6.68 0.01 . 3 . . . . . 16 TYR HE2 . 50709 2 99 . 1 . 1 17 17 TYR CA C 13 59.2 0.1 . 1 . . . . . 16 TYR CA . 50709 2 100 . 1 . 1 17 17 TYR CB C 13 39.2 0.1 . 1 . . . . . 16 TYR CB . 50709 2 101 . 1 . 1 17 17 TYR CD1 C 13 133.2 0.1 . 3 . . . . . 16 TYR CD1 . 50709 2 102 . 1 . 1 17 17 TYR CD2 C 13 133.2 0.1 . 3 . . . . . 16 TYR CD2 . 50709 2 103 . 1 . 1 17 17 TYR CE1 C 13 119.6 0.1 . 3 . . . . . 16 TYR CE1 . 50709 2 104 . 1 . 1 17 17 TYR CE2 C 13 119.6 0.1 . 3 . . . . . 16 TYR CE2 . 50709 2 stop_ save_