################################### # 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 30152 _Assigned_chem_shift_list.ID 1 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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-1H TOCSY' . . . 30152 1 2 '2D 1H-1H ROESY' . . . 30152 1 3 '2D DQF-COSY' . . . 30152 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 1 $software_1 . . 30152 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 CYS HA H 1 4.332 0.000 . 1 . . . A 1 CYS HA . 30152 1 2 . 1 1 1 1 CYS HB2 H 1 3.220 0.013 . 2 . . . A 1 CYS HB2 . 30152 1 3 . 1 1 1 1 CYS HB3 H 1 3.267 0.001 . 2 . . . A 1 CYS HB3 . 30152 1 4 . 1 1 1 1 CYS CA C 13 54.766 0.000 . 1 . . . A 1 CYS CA . 30152 1 5 . 1 1 1 1 CYS CB C 13 40.867 0.000 . 1 . . . A 1 CYS CB . 30152 1 6 . 1 1 2 2 ARG H H 1 8.877 0.002 . 1 . . . A 2 ARG H . 30152 1 7 . 1 1 2 2 ARG HA H 1 4.519 0.005 . 1 . . . A 2 ARG HA . 30152 1 8 . 1 1 2 2 ARG HB2 H 1 1.339 0.005 . 2 . . . A 2 ARG HB2 . 30152 1 9 . 1 1 2 2 ARG HB3 H 1 1.425 0.002 . 2 . . . A 2 ARG HB3 . 30152 1 10 . 1 1 2 2 ARG HG3 H 1 0.993 0.005 . 1 . . . A 2 ARG HG3 . 30152 1 11 . 1 1 2 2 ARG HD2 H 1 2.796 0.002 . 2 . . . A 2 ARG HD2 . 30152 1 12 . 1 1 2 2 ARG HD3 H 1 2.882 0.003 . 2 . . . A 2 ARG HD3 . 30152 1 13 . 1 1 2 2 ARG HE H 1 6.896 0.004 . 1 . . . A 2 ARG HE . 30152 1 14 . 1 1 2 2 ARG CA C 13 55.454 0.000 . 1 . . . A 2 ARG CA . 30152 1 15 . 1 1 2 2 ARG CB C 13 31.537 0.021 . 1 . . . A 2 ARG CB . 30152 1 16 . 1 1 2 2 ARG CG C 13 26.010 0.000 . 1 . . . A 2 ARG CG . 30152 1 17 . 1 1 2 2 ARG CD C 13 43.264 0.005 . 1 . . . A 2 ARG CD . 30152 1 18 . 1 1 2 2 ARG N N 15 122.434 0.000 . 1 . . . A 2 ARG N . 30152 1 19 . 1 1 3 3 DTR H H 1 8.615 0.003 . 1 . . . A 3 DTR H . 30152 1 20 . 1 1 3 3 DTR N N 15 123.691 0.000 . 1 . . . A 3 DTR N . 30152 1 21 . 1 1 3 3 DTR CA C 13 57.078 0.000 . 1 . . . A 3 DTR CA . 30152 1 22 . 1 1 3 3 DTR CB C 13 29.230 0.022 . 1 . . . A 3 DTR CB . 30152 1 23 . 1 1 3 3 DTR CD1 C 13 127.386 0.000 . 1 . . . A 3 DTR CD1 . 30152 1 24 . 1 1 3 3 DTR CE3 C 13 120.892 0.000 . 1 . . . A 3 DTR CE3 . 30152 1 25 . 1 1 3 3 DTR CH2 C 13 124.669 0.000 . 1 . . . A 3 DTR CH2 . 30152 1 26 . 1 1 3 3 DTR CZ2 C 13 114.524 0.000 . 1 . . . A 3 DTR CZ2 . 30152 1 27 . 1 1 3 3 DTR CZ3 C 13 121.858 0.000 . 1 . . . A 3 DTR CZ3 . 30152 1 28 . 1 1 3 3 DTR HA H 1 4.821 0.005 . 1 . . . A 3 DTR HA . 30152 1 29 . 1 1 3 3 DTR HB2 H 1 3.215 0.002 . 2 . . . A 3 DTR HB2 . 30152 1 30 . 1 1 3 3 DTR HB3 H 1 3.411 0.006 . 2 . . . A 3 DTR HB3 . 30152 1 31 . 1 1 3 3 DTR HD1 H 1 7.331 0.003 . 1 . . . A 3 DTR HD1 . 30152 1 32 . 1 1 3 3 DTR HE1 H 1 10.214 0.004 . 1 . . . A 3 DTR HE1 . 30152 1 33 . 1 1 3 3 DTR HE3 H 1 7.613 0.004 . 1 . . . A 3 DTR HE3 . 30152 1 34 . 1 1 3 3 DTR HH2 H 1 7.227 0.003 . 1 . . . A 3 DTR HH2 . 30152 1 35 . 1 1 3 3 DTR HZ2 H 1 7.469 0.004 . 1 . . . A 3 DTR HZ2 . 30152 1 36 . 1 1 3 3 DTR HZ3 H 1 7.144 0.006 . 1 . . . A 3 DTR HZ3 . 30152 1 37 . 1 1 3 3 DTR NE1 N 15 129.402 0.000 . 1 . . . A 3 DTR NE1 . 30152 1 38 . 1 1 4 4 THR H H 1 7.221 0.006 . 1 . . . A 4 THR H . 30152 1 39 . 1 1 4 4 THR HA H 1 4.668 0.007 . 1 . . . A 4 THR HA . 30152 1 40 . 1 1 4 4 THR HB H 1 4.399 0.005 . 1 . . . A 4 THR HB . 30152 1 41 . 1 1 4 4 THR HG21 H 1 1.133 0.005 . 1 . . . A 4 THR HG21 . 30152 1 42 . 1 1 4 4 THR HG22 H 1 1.133 0.005 . 1 . . . A 4 THR HG22 . 30152 1 43 . 1 1 4 4 THR HG23 H 1 1.133 0.005 . 1 . . . A 4 THR HG23 . 30152 1 44 . 1 1 4 4 THR CA C 13 58.653 0.000 . 1 . . . A 4 THR CA . 30152 1 45 . 1 1 4 4 THR CB C 13 69.530 0.000 . 1 . . . A 4 THR CB . 30152 1 46 . 1 1 4 4 THR CG2 C 13 21.323 0.000 . 1 . . . A 4 THR CG2 . 30152 1 47 . 1 1 4 4 THR N N 15 113.624 0.000 . 1 . . . A 4 THR N . 30152 1 48 . 1 1 5 5 PRO HA H 1 4.233 0.002 . 1 . . . A 5 PRO HA . 30152 1 49 . 1 1 5 5 PRO HB2 H 1 2.383 0.004 . 2 . . . A 5 PRO HB2 . 30152 1 50 . 1 1 5 5 PRO HB3 H 1 1.985 0.004 . 2 . . . A 5 PRO HB3 . 30152 1 51 . 1 1 5 5 PRO HG3 H 1 2.064 0.002 . 1 . . . A 5 PRO HG3 . 30152 1 52 . 1 1 5 5 PRO HD2 H 1 3.849 0.005 . 2 . . . A 5 PRO HD2 . 30152 1 53 . 1 1 5 5 PRO HD3 H 1 3.716 0.004 . 2 . . . A 5 PRO HD3 . 30152 1 54 . 1 1 5 5 PRO CA C 13 64.729 0.000 . 1 . . . A 5 PRO CA . 30152 1 55 . 1 1 5 5 PRO CB C 13 32.033 0.008 . 1 . . . A 5 PRO CB . 30152 1 56 . 1 1 5 5 PRO CG C 13 27.425 0.000 . 1 . . . A 5 PRO CG . 30152 1 57 . 1 1 5 5 PRO CD C 13 51.056 0.021 . 1 . . . A 5 PRO CD . 30152 1 58 . 1 1 6 6 VAL H H 1 7.447 0.003 . 1 . . . A 6 VAL H . 30152 1 59 . 1 1 6 6 VAL HA H 1 4.184 0.002 . 1 . . . A 6 VAL HA . 30152 1 60 . 1 1 6 6 VAL HB H 1 2.074 0.003 . 1 . . . A 6 VAL HB . 30152 1 61 . 1 1 6 6 VAL HG11 H 1 0.895 0.005 . 2 . . . A 6 VAL HG11 . 30152 1 62 . 1 1 6 6 VAL HG12 H 1 0.895 0.005 . 2 . . . A 6 VAL HG12 . 30152 1 63 . 1 1 6 6 VAL HG13 H 1 0.895 0.005 . 2 . . . A 6 VAL HG13 . 30152 1 64 . 1 1 6 6 VAL HG21 H 1 0.889 0.000 . 2 . . . A 6 VAL HG21 . 30152 1 65 . 1 1 6 6 VAL HG22 H 1 0.889 0.000 . 2 . . . A 6 VAL HG22 . 30152 1 66 . 1 1 6 6 VAL HG23 H 1 0.889 0.000 . 2 . . . A 6 VAL HG23 . 30152 1 67 . 1 1 6 6 VAL CA C 13 61.829 0.000 . 1 . . . A 6 VAL CA . 30152 1 68 . 1 1 6 6 VAL CB C 13 32.677 0.000 . 1 . . . A 6 VAL CB . 30152 1 69 . 1 1 6 6 VAL CG1 C 13 21.252 0.000 . 2 . . . A 6 VAL CG1 . 30152 1 70 . 1 1 6 6 VAL CG2 C 13 20.189 0.000 . 2 . . . A 6 VAL CG2 . 30152 1 71 . 1 1 6 6 VAL N N 15 114.598 0.000 . 1 . . . A 6 VAL N . 30152 1 72 . 1 1 7 7 CYS H H 1 8.271 0.004 . 1 . . . A 7 CYS H . 30152 1 73 . 1 1 7 7 CYS HA H 1 4.572 0.003 . 1 . . . A 7 CYS HA . 30152 1 74 . 1 1 7 7 CYS HB2 H 1 2.965 0.003 . 2 . . . A 7 CYS HB2 . 30152 1 75 . 1 1 7 7 CYS HB3 H 1 3.163 0.008 . 2 . . . A 7 CYS HB3 . 30152 1 76 . 1 1 7 7 CYS CA C 13 55.549 0.000 . 1 . . . A 7 CYS CA . 30152 1 77 . 1 1 7 7 CYS CB C 13 40.036 0.028 . 1 . . . A 7 CYS CB . 30152 1 78 . 1 1 7 7 CYS N N 15 121.460 0.000 . 1 . . . A 7 CYS N . 30152 1 79 . 1 1 8 8 NH2 N N 15 108.052 0.002 . 1 . . . A 8 NH2 N . 30152 1 80 . 1 1 8 8 NH2 HN1 H 1 7.411 0.001 . 1 . . . A 8 NH2 HN1 . 30152 1 81 . 1 1 8 8 NH2 HN2 H 1 7.535 0.004 . 1 . . . A 8 NH2 HN2 . 30152 1 stop_ save_