################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27960 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.30 _Assigned_chem_shift_list.Chem_shift_15N_err 0.10 _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 1 '2D 1H-15N HSQC' . . . 27960 1 2 '2D 1H-13C HSQC aliphatic' . . . 27960 1 3 '3D HNCO' . . . 27960 1 4 '3D HNCA' . . . 27960 1 5 '3D HNCACB' . . . 27960 1 6 '3D HN(CO)CA' . . . 27960 1 7 '3D CBCA(CO)NH' . . . 27960 1 8 '3D 1H-15N TOCSY' . . . 27960 1 9 '3D CCH-TOCSY' . . . 27960 1 10 '3D HNHA' . . . 27960 1 11 '3D 1H-15N NOESY' . . . 27960 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 1 1 SUC H H 1 9.84 0.01 . 1 . . . . . 1 SUC H . 27960 1 2 . 1 . 1 1 1 SUC HA1 H 1 2.60 0.05 . 2 . . . . . 1 SUC HA . 27960 1 3 . 1 . 1 1 1 SUC HA2 H 1 2.60 0.05 . 2 . . . . . 1 SUC HA . 27960 1 4 . 1 . 1 1 1 SUC HB1 H 1 2.68 0.05 . 2 . . . . . 1 SUC HB . 27960 1 5 . 1 . 1 1 1 SUC HB2 H 1 2.68 0.05 . 2 . . . . . 1 SUC HB . 27960 1 6 . 1 . 1 1 1 SUC C C 13 180.66 0.10 . 1 . . . . . 1 SUC C . 27960 1 7 . 1 . 1 1 1 SUC CA C 13 35.66 0.30 . 1 . . . . . 1 SUC CA . 27960 1 8 . 1 . 1 1 1 SUC CB C 13 34.86 0.30 . 1 . . . . . 1 SUC CB . 27960 1 9 . 1 . 1 1 1 SUC N N 15 120.59 0.10 . 1 . . . . . 1 SUC N . 27960 1 10 . 1 . 1 2 2 CHR H H 1 8.70 0.01 . 1 . . . . . 2 CHR H . 27960 1 11 . 1 . 1 2 2 CHR H121 H 1 2.44 0.05 . 2 . . . . . 2 CHR H121 . 27960 1 12 . 1 . 1 2 2 CHR H122 H 1 2.67 0.05 . 2 . . . . . 2 CHR H122 . 27960 1 13 . 1 . 1 2 2 CHR H131 H 1 3.37 0.05 . 2 . . . . . 2 CHR H131 . 27960 1 14 . 1 . 1 2 2 CHR H132 H 1 3.68 0.05 . 2 . . . . . 2 CHR H132 . 27960 1 15 . 1 . 1 2 2 CHR H11 H 1 5.76 0.01 . 1 . . . . . 2 CHR H11 . 27960 1 16 . 1 . 1 2 2 CHR C13 C 13 37.76 0.30 . 1 . . . . . 2 CHR C13 . 27960 1 17 . 1 . 1 2 2 CHR C12 C 13 24.70 0.30 . 1 . . . . . 2 CHR C12 . 27960 1 18 . 1 . 1 2 2 CHR C11 C 13 59.40 0.30 . 1 . . . . . 2 CHR C11 . 27960 1 19 . 1 . 1 2 2 CHR N N 15 92.43 0.10 . 1 . . . . . 2 CHR N . 27960 1 20 . 1 . 1 3 3 DSN H H 1 9.96 0.01 . 1 . . . . . 3 SER H . 27960 1 21 . 1 . 1 3 3 DSN HA H 1 4.34 0.05 . 1 . . . . . 3 SER HA . 27960 1 22 . 1 . 1 3 3 DSN HB2 H 1 3.64 0.05 . 2 . . . . . 3 SER HB2 . 27960 1 23 . 1 . 1 3 3 DSN HB3 H 1 3.68 0.05 . 2 . . . . . 3 SER HB3 . 27960 1 24 . 1 . 1 3 3 DSN C C 13 176.15 0.10 . 1 . . . . . 3 SER C . 27960 1 25 . 1 . 1 3 3 DSN CA C 13 60.96 0.30 . 1 . . . . . 3 SER CA . 27960 1 26 . 1 . 1 3 3 DSN CB C 13 63.66 0.30 . 1 . . . . . 3 SER CB . 27960 1 27 . 1 . 1 3 3 DSN N N 15 118.97 0.08 . 1 . . . . . 3 SER N . 27960 1 28 . 1 . 1 4 4 ARG H H 1 8.67 0.01 . 1 . . . . . 4 ARG H . 27960 1 29 . 1 . 1 4 4 ARG HA H 1 4.50 0.05 . 1 . . . . . 4 ARG HA . 27960 1 30 . 1 . 1 4 4 ARG HB2 H 1 1.94 0.05 . 2 . . . . . 4 ARG HB2 . 27960 1 31 . 1 . 1 4 4 ARG HB3 H 1 1.94 0.05 . 2 . . . . . 4 ARG HB3 . 27960 1 32 . 1 . 1 4 4 ARG HG2 H 1 0.93 0.05 . 2 . . . . . 4 ARG HG2 . 27960 1 33 . 1 . 1 4 4 ARG HG3 H 1 1.18 0.05 . 2 . . . . . 4 ARG HG3 . 27960 1 34 . 1 . 1 4 4 ARG HD2 H 1 2.29 0.05 . 2 . . . . . 4 ARG HD2 . 27960 1 35 . 1 . 1 4 4 ARG HD3 H 1 2.77 0.05 . 2 . . . . . 4 ARG HD3 . 27960 1 36 . 1 . 1 4 4 ARG HE H 1 6.62 0.05 . 1 . . . . . 4 ARG HE . 27960 1 37 . 1 . 1 4 4 ARG C C 13 176.40 0.10 . 1 . . . . . 4 ARG C . 27960 1 38 . 1 . 1 4 4 ARG CA C 13 56.06 0.30 . 1 . . . . . 4 ARG CA . 27960 1 39 . 1 . 1 4 4 ARG CB C 13 30.36 0.30 . 1 . . . . . 4 ARG CB . 27960 1 40 . 1 . 1 4 4 ARG CG C 13 27.23 0.30 . 1 . . . . . 4 ARG CG . 27960 1 41 . 1 . 1 4 4 ARG CD C 13 43.40 0.30 . 1 . . . . . 4 ARG CD . 27960 1 42 . 1 . 1 4 4 ARG N N 15 121.30 0.10 . 1 . . . . . 4 ARG N . 27960 1 43 . 1 . 1 4 4 ARG NE N 15 84.79 0.10 . 1 . . . . . 4 ARG NE . 27960 1 44 . 1 . 1 5 5 DSN H H 1 8.46 0.01 . 1 . . . . . 5 SER H . 27960 1 45 . 1 . 1 5 5 DSN HA H 1 4.29 0.05 . 1 . . . . . 5 SER HA . 27960 1 46 . 1 . 1 5 5 DSN HB2 H 1 3.75 0.05 . 2 . . . . . 5 SER HB2 . 27960 1 47 . 1 . 1 5 5 DSN HB3 H 1 3.82 0.05 . 2 . . . . . 5 SER HB3 . 27960 1 48 . 1 . 1 5 5 DSN C C 13 174.93 0.10 . 1 . . . . . 5 SER C . 27960 1 49 . 1 . 1 5 5 DSN CA C 13 61.01 0.30 . 1 . . . . . 5 SER CA . 27960 1 50 . 1 . 1 5 5 DSN CB C 13 63.62 0.30 . 1 . . . . . 5 SER CB . 27960 1 51 . 1 . 1 5 5 DSN N N 15 116.25 0.10 . 1 . . . . . 5 SER N . 27960 1 52 . 1 . 1 6 6 FOH H H 1 8.41 0.01 . 1 . . . . . 6 FOH H . 27960 1 53 . 1 . 1 6 6 FOH HA H 1 4.50 0.05 . 1 . . . . . 6 FOH HA . 27960 1 54 . 1 . 1 6 6 FOH HB2 H 1 1.73 0.05 . 2 . . . . . 6 FOH HB2 . 27960 1 55 . 1 . 1 6 6 FOH HB3 H 1 1.81 0.05 . 2 . . . . . 6 FOH HB3 . 27960 1 56 . 1 . 1 6 6 FOH HG2 H 1 1.54 0.05 . 2 . . . . . 6 FOH HG2 . 27960 1 57 . 1 . 1 6 6 FOH HG3 H 1 1.77 0.05 . 2 . . . . . 6 FOH HG3 . 27960 1 58 . 1 . 1 6 6 FOH HD2 H 1 3.60 0.05 . 2 . . . . . 6 FOH HD2 . 27960 1 59 . 1 . 1 6 6 FOH HD3 H 1 3.60 0.05 . 2 . . . . . 6 FOH HD3 . 27960 1 60 . 1 . 1 6 6 FOH C C 13 175.99 0.10 . 1 . . . . . 6 FOH C . 27960 1 61 . 1 . 1 6 6 FOH CA C 13 56.17 0.30 . 1 . . . . . 6 FOH CA . 27960 1 62 . 1 . 1 6 6 FOH CB C 13 30.59 0.30 . 1 . . . . . 6 FOH CB . 27960 1 63 . 1 . 1 6 6 FOH CG C 13 25.27 0.30 . 1 . . . . . 6 FOH CG . 27960 1 64 . 1 . 1 6 6 FOH CD C 13 52.50 0.30 . 1 . . . . . 6 FOH CD . 27960 1 65 . 1 . 1 6 6 FOH N N 15 121.66 0.10 . 1 . . . . . 6 FOH N . 27960 1 66 . 1 . 1 7 7 LYS H H 1 8.41 0.01 . 1 . . . . . 7 LYS H . 27960 1 67 . 1 . 1 7 7 LYS HA H 1 4.28 0.05 . 1 . . . . . 7 LYS HA . 27960 1 68 . 1 . 1 7 7 LYS HB2 H 1 1.76 0.05 . 2 . . . . . 7 LYS HB2 . 27960 1 69 . 1 . 1 7 7 LYS HB3 H 1 1.76 0.05 . 2 . . . . . 7 LYS HB3 . 27960 1 70 . 1 . 1 7 7 LYS HG2 H 1 1.17 0.05 . 2 . . . . . 7 LYS HG2 . 27960 1 71 . 1 . 1 7 7 LYS HG3 H 1 1.30 0.05 . 2 . . . . . 7 LYS HG3 . 27960 1 72 . 1 . 1 7 7 LYS HD2 H 1 1.51 0.05 . 2 . . . . . 7 LYS HD2 . 27960 1 73 . 1 . 1 7 7 LYS HD3 H 1 1.51 0.05 . 2 . . . . . 7 LYS HD3 . 27960 1 74 . 1 . 1 7 7 LYS HE2 H 1 3.12 0.05 . 2 . . . . . 7 LYS HE2 . 27960 1 75 . 1 . 1 7 7 LYS HE3 H 1 3.37 0.05 . 2 . . . . . 7 LYS HE3 . 27960 1 76 . 1 . 1 7 7 LYS HZ1 H 1 8.07 0.01 . 1 . . . . . 7 LYS HZ . 27960 1 77 . 1 . 1 7 7 LYS HZ2 H 1 8.07 0.01 . 1 . . . . . 7 LYS HZ . 27960 1 78 . 1 . 1 7 7 LYS HZ3 H 1 8.07 0.01 . 1 . . . . . 7 LYS HZ . 27960 1 79 . 1 . 1 7 7 LYS C C 13 176.62 0.10 . 1 . . . . . 7 LYS C . 27960 1 80 . 1 . 1 7 7 LYS CA C 13 56.47 0.30 . 1 . . . . . 7 LYS CA . 27960 1 81 . 1 . 1 7 7 LYS CB C 13 33.42 0.30 . 1 . . . . . 7 LYS CB . 27960 1 82 . 1 . 1 7 7 LYS CG C 13 24.33 0.30 . 1 . . . . . 7 LYS CG . 27960 1 83 . 1 . 1 7 7 LYS CD C 13 30.19 0.30 . 1 . . . . . 7 LYS CD . 27960 1 84 . 1 . 1 7 7 LYS CE C 13 42.21 0.30 . 1 . . . . . 7 LYS CE . 27960 1 85 . 1 . 1 7 7 LYS N N 15 123.96 0.10 . 1 . . . . . 7 LYS N . 27960 1 86 . 1 . 1 7 7 LYS NZ N 15 121.93 0.10 . 1 . . . . . 7 LYS NZ . 27960 1 87 . 1 . 1 8 8 FOH H H 1 8.79 0.01 . 1 . . . . . 8 FOH H . 27960 1 88 . 1 . 1 8 8 FOH HA H 1 4.30 0.05 . 2 . . . . . 8 FOH HA . 27960 1 89 . 1 . 1 8 8 FOH HB2 H 1 1.82 0.05 . 2 . . . . . 8 FOH HB2 . 27960 1 90 . 1 . 1 8 8 FOH HB3 H 1 1.90 0.05 . 2 . . . . . 8 FOH HB3 . 27960 1 91 . 1 . 1 8 8 FOH HG2 H 1 1.76 0.05 . 2 . . . . . 8 FOH HG2 . 27960 1 92 . 1 . 1 8 8 FOH HG3 H 1 1.86 0.05 . 2 . . . . . 8 FOH HG3 . 27960 1 93 . 1 . 1 8 8 FOH HD2 H 1 3.60 0.05 . 2 . . . . . 8 FOH HD2 . 27960 1 94 . 1 . 1 8 8 FOH HD3 H 1 3.60 0.05 . 2 . . . . . 8 FOH HD3 . 27960 1 95 . 1 . 1 8 8 FOH C C 13 177.56 0.10 . 1 . . . . . 8 FOH C . 27960 1 96 . 1 . 1 8 8 FOH CA C 13 57.39 0.30 . 1 . . . . . 8 FOH CA . 27960 1 97 . 1 . 1 8 8 FOH CB C 13 30.40 0.30 . 1 . . . . . 8 FOH CB . 27960 1 98 . 1 . 1 8 8 FOH CG C 13 25.04 0.30 . 1 . . . . . 8 FOH CG . 27960 1 99 . 1 . 1 8 8 FOH CD C 13 48.90 0.30 . 1 . . . . . 8 FOH CD . 27960 1 100 . 1 . 1 8 8 FOH N N 15 124.79 0.10 . 1 . . . . . 8 FOH N . 27960 1 101 . 1 . 1 9 9 THR H H 1 8.33 0.01 . 1 . . . . . 9 THR H . 27960 1 102 . 1 . 1 9 9 THR HA H 1 4.19 0.05 . 1 . . . . . 9 THR HA . 27960 1 103 . 1 . 1 9 9 THR HB H 1 4.44 0.05 . 1 . . . . . 9 THR HB . 27960 1 104 . 1 . 1 9 9 THR HG21 H 1 1.22 0.05 . 1 . . . . . 9 THR HG1 . 27960 1 105 . 1 . 1 9 9 THR HG22 H 1 1.22 0.05 . 1 . . . . . 9 THR HG1 . 27960 1 106 . 1 . 1 9 9 THR HG23 H 1 1.22 0.05 . 1 . . . . . 9 THR HG1 . 27960 1 107 . 1 . 1 9 9 THR C C 13 175.15 0.10 . 1 . . . . . 9 THR C . 27960 1 108 . 1 . 1 9 9 THR CA C 13 61.94 0.30 . 1 . . . . . 9 THR CA . 27960 1 109 . 1 . 1 9 9 THR CB C 13 69.44 0.30 . 1 . . . . . 9 THR CB . 27960 1 110 . 1 . 1 9 9 THR CG2 C 13 22.09 0.30 . 1 . . . . . 9 THR CG2 . 27960 1 111 . 1 . 1 9 9 THR N N 15 112.04 0.10 . 1 . . . . . 9 THR N . 27960 1 112 . 1 . 1 10 10 THR H H 1 8.53 0.01 . 1 . . . . . 10 THR H . 27960 1 113 . 1 . 1 10 10 THR HA H 1 4.09 0.05 . 1 . . . . . 10 THR HA . 27960 1 114 . 1 . 1 10 10 THR HB H 1 4.37 0.05 . 1 . . . . . 10 THR HB . 27960 1 115 . 1 . 1 10 10 THR HG21 H 1 1.22 0.05 . 1 . . . . . 10 THR HG1 . 27960 1 116 . 1 . 1 10 10 THR HG22 H 1 1.22 0.05 . 1 . . . . . 10 THR HG1 . 27960 1 117 . 1 . 1 10 10 THR HG23 H 1 1.22 0.05 . 1 . . . . . 10 THR HG1 . 27960 1 118 . 1 . 1 10 10 THR C C 13 174.64 0.10 . 1 . . . . . 10 THR C . 27960 1 119 . 1 . 1 10 10 THR CA C 13 62.60 0.30 . 1 . . . . . 10 THR CA . 27960 1 120 . 1 . 1 10 10 THR CB C 13 69.06 0.30 . 1 . . . . . 10 THR CB . 27960 1 121 . 1 . 1 10 10 THR CG2 C 13 22.09 0.30 . 1 . . . . . 10 THR CG2 . 27960 1 122 . 1 . 1 10 10 THR N N 15 114.64 0.10 . 1 . . . . . 10 THR N . 27960 1 stop_ save_