################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6818 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 TOCSY' 1 $sample_1 . 6818 1 2 '2D NOESY' 1 $sample_1 . 6818 1 3 DQF-COSY 1 $sample_1 . 6818 1 4 E-COSY 1 $sample_1 . 6818 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.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 GLY HA2 H 1 3.810 0.001 . 2 . . . . . . . . . 6818 1 2 . 1 1 1 1 GLY HA3 H 1 3.912 0.000 . 2 . . . . . . . . . 6818 1 3 . 1 1 1 1 GLY H H 1 8.552 0.004 . 1 . . . . . . . . . 6818 1 4 . 1 1 2 2 CYS HA H 1 4.553 0.002 . 1 . . . . . . . . . 6818 1 5 . 1 1 2 2 CYS HB2 H 1 2.764 0.017 . 2 . . . . . . . . . 6818 1 6 . 1 1 2 2 CYS HB3 H 1 3.192 0.001 . 2 . . . . . . . . . 6818 1 7 . 1 1 2 2 CYS H H 1 8.627 0.001 . 1 . . . . . . . . . 6818 1 8 . 1 1 3 3 CYS HA H 1 4.166 0.004 . 1 . . . . . . . . . 6818 1 9 . 1 1 3 3 CYS HB2 H 1 3.148 0.001 . 2 . . . . . . . . . 6818 1 10 . 1 1 3 3 CYS HB3 H 1 2.843 0.003 . 2 . . . . . . . . . 6818 1 11 . 1 1 3 3 CYS H H 1 8.275 0.001 . 1 . . . . . . . . . 6818 1 12 . 1 1 4 4 SER HA H 1 4.459 0.001 . 1 . . . . . . . . . 6818 1 13 . 1 1 4 4 SER H H 1 7.782 0.004 . 1 . . . . . . . . . 6818 1 14 . 1 1 4 4 SER HB2 H 1 3.931 0.001 . 2 . . . . . . . . . 6818 1 15 . 1 1 5 5 ASN HA H 1 5.216 0.002 . 1 . . . . . . . . . 6818 1 16 . 1 1 5 5 ASN HB2 H 1 2.848 0.000 . 2 . . . . . . . . . 6818 1 17 . 1 1 5 5 ASN HB3 H 1 3.163 0.006 . 2 . . . . . . . . . 6818 1 18 . 1 1 5 5 ASN H H 1 7.924 0.001 . 1 . . . . . . . . . 6818 1 19 . 1 1 6 6 PRO HA H 1 4.229 0.002 . 1 . . . . . . . . . 6818 1 20 . 1 1 6 6 PRO HB2 H 1 1.981 0.011 . 2 . . . . . . . . . 6818 1 21 . 1 1 6 6 PRO HB3 H 1 2.343 0.002 . 2 . . . . . . . . . 6818 1 22 . 1 1 6 6 PRO HD2 H 1 3.875 0.003 . 2 . . . . . . . . . 6818 1 23 . 1 1 6 6 PRO HD3 H 1 4.022 0.001 . 2 . . . . . . . . . 6818 1 24 . 1 1 6 6 PRO HG2 H 1 2.031 0.003 . 2 . . . . . . . . . 6818 1 25 . 1 1 6 6 PRO HG3 H 1 2.103 0.006 . 2 . . . . . . . . . 6818 1 26 . 1 1 7 7 VAL HA H 1 3.751 0.003 . 1 . . . . . . . . . 6818 1 27 . 1 1 7 7 VAL HB H 1 2.039 0.006 . 2 . . . . . . . . . 6818 1 28 . 1 1 7 7 VAL H H 1 7.442 0.003 . 1 . . . . . . . . . 6818 1 29 . 1 1 7 7 VAL HG11 H 1 0.856 0.002 . 2 . . . . . . . . . 6818 1 30 . 1 1 7 7 VAL HG12 H 1 0.856 0.002 . 2 . . . . . . . . . 6818 1 31 . 1 1 7 7 VAL HG13 H 1 0.856 0.002 . 2 . . . . . . . . . 6818 1 32 . 1 1 7 7 VAL HG21 H 1 0.984 0.001 . 2 . . . . . . . . . 6818 1 33 . 1 1 7 7 VAL HG22 H 1 0.984 0.001 . 2 . . . . . . . . . 6818 1 34 . 1 1 7 7 VAL HG23 H 1 0.984 0.001 . 2 . . . . . . . . . 6818 1 35 . 1 1 8 8 CYS HA H 1 4.257 0.004 . 1 . . . . . . . . . 6818 1 36 . 1 1 8 8 CYS HB2 H 1 3.252 0.000 . 2 . . . . . . . . . 6818 1 37 . 1 1 8 8 CYS HB3 H 1 4.162 0.008 . 2 . . . . . . . . . 6818 1 38 . 1 1 8 8 CYS H H 1 7.877 0.001 . 1 . . . . . . . . . 6818 1 39 . 1 1 9 9 HIS HA H 1 4.148 0.008 . 1 . . . . . . . . . 6818 1 40 . 1 1 9 9 HIS HB2 H 1 3.253 0.005 . 2 . . . . . . . . . 6818 1 41 . 1 1 9 9 HIS HB3 H 1 3.407 0.005 . 2 . . . . . . . . . 6818 1 42 . 1 1 9 9 HIS H H 1 9.079 0.003 . 1 . . . . . . . . . 6818 1 43 . 1 1 10 10 LEU HA H 1 4.138 0.002 . 1 . . . . . . . . . 6818 1 44 . 1 1 10 10 LEU HG H 1 1.669 0.060 . 2 . . . . . . . . . 6818 1 45 . 1 1 10 10 LEU H H 1 7.529 0.003 . 1 . . . . . . . . . 6818 1 46 . 1 1 10 10 LEU HB2 H 1 1.735 0.051 . 2 . . . . . . . . . 6818 1 47 . 1 1 10 10 LEU HD11 H 1 0.877 0.010 . 2 . . . . . . . . . 6818 1 48 . 1 1 10 10 LEU HD12 H 1 0.877 0.010 . 2 . . . . . . . . . 6818 1 49 . 1 1 10 10 LEU HD13 H 1 0.877 0.010 . 2 . . . . . . . . . 6818 1 50 . 1 1 11 11 GLU HA H 1 4.059 0.002 . 1 . . . . . . . . . 6818 1 51 . 1 1 11 11 GLU HB2 H 1 1.973 0.010 . 2 . . . . . . . . . 6818 1 52 . 1 1 11 11 GLU HB3 H 1 1.722 0.004 . 2 . . . . . . . . . 6818 1 53 . 1 1 11 11 GLU HG2 H 1 2.270 0.004 . 2 . . . . . . . . . 6818 1 54 . 1 1 11 11 GLU HG3 H 1 2.485 0.002 . 2 . . . . . . . . . 6818 1 55 . 1 1 11 11 GLU H H 1 7.720 0.001 . 1 . . . . . . . . . 6818 1 56 . 1 1 12 12 HIS HA H 1 4.969 0.005 . 1 . . . . . . . . . 6818 1 57 . 1 1 12 12 HIS HB2 H 1 3.012 0.005 . 2 . . . . . . . . . 6818 1 58 . 1 1 12 12 HIS HB3 H 1 3.257 0.004 . 2 . . . . . . . . . 6818 1 59 . 1 1 12 12 HIS H H 1 7.956 0.002 . 1 . . . . . . . . . 6818 1 60 . 1 1 13 13 SER HA H 1 3.992 0.000 . 1 . . . . . . . . . 6818 1 61 . 1 1 13 13 SER H H 1 7.867 0.004 . 1 . . . . . . . . . 6818 1 62 . 1 1 13 13 SER HB2 H 1 3.967 0.005 . 2 . . . . . . . . . 6818 1 63 . 1 1 14 14 ASN HA H 1 4.499 0.001 . 1 . . . . . . . . . 6818 1 64 . 1 1 14 14 ASN H H 1 8.620 0.002 . 1 . . . . . . . . . 6818 1 65 . 1 1 14 14 ASN HB2 H 1 2.848 0.010 . 2 . . . . . . . . . 6818 1 66 . 1 1 15 15 LEU HA H 1 4.394 0.003 . 1 . . . . . . . . . 6818 1 67 . 1 1 15 15 LEU HB2 H 1 1.758 0.003 . 2 . . . . . . . . . 6818 1 68 . 1 1 15 15 LEU HB3 H 1 1.675 0.004 . 2 . . . . . . . . . 6818 1 69 . 1 1 15 15 LEU HG H 1 1.566 0.002 . 2 . . . . . . . . . 6818 1 70 . 1 1 15 15 LEU H H 1 7.842 0.004 . 1 . . . . . . . . . 6818 1 71 . 1 1 15 15 LEU HD11 H 1 0.771 0.005 . 2 . . . . . . . . . 6818 1 72 . 1 1 15 15 LEU HD12 H 1 0.771 0.005 . 2 . . . . . . . . . 6818 1 73 . 1 1 15 15 LEU HD13 H 1 0.771 0.005 . 2 . . . . . . . . . 6818 1 74 . 1 1 15 15 LEU HD21 H 1 0.846 0.004 . 2 . . . . . . . . . 6818 1 75 . 1 1 15 15 LEU HD22 H 1 0.846 0.004 . 2 . . . . . . . . . 6818 1 76 . 1 1 15 15 LEU HD23 H 1 0.846 0.004 . 2 . . . . . . . . . 6818 1 77 . 1 1 16 16 CYS HA H 1 4.779 0.002 . 1 . . . . . . . . . 6818 1 78 . 1 1 16 16 CYS HB2 H 1 2.300 0.003 . 2 . . . . . . . . . 6818 1 79 . 1 1 16 16 CYS HB3 H 1 2.861 0.003 . 2 . . . . . . . . . 6818 1 80 . 1 1 16 16 CYS H H 1 7.676 0.005 . 1 . . . . . . . . . 6818 1 81 . 1 1 17 17 GLY HA2 H 1 3.855 0.005 . 2 . . . . . . . . . 6818 1 82 . 1 1 17 17 GLY HA3 H 1 4.035 0.001 . 2 . . . . . . . . . 6818 1 83 . 1 1 17 17 GLY H H 1 8.288 0.003 . 1 . . . . . . . . . 6818 1 84 . 1 1 19 19 ALA HA H 1 4.317 0.008 . 1 . . . . . . . . . 6818 1 85 . 1 1 19 19 ALA H H 1 8.170 0.003 . 1 . . . . . . . . . 6818 1 86 . 1 1 19 19 ALA HB1 H 1 1.354 0.003 . 1 . . . . . . . . . 6818 1 87 . 1 1 19 19 ALA HB2 H 1 1.354 0.003 . 1 . . . . . . . . . 6818 1 88 . 1 1 19 19 ALA HB3 H 1 1.354 0.003 . 1 . . . . . . . . . 6818 1 89 . 1 1 20 20 ALA HA H 1 4.282 0.006 . 1 . . . . . . . . . 6818 1 90 . 1 1 20 20 ALA H H 1 8.080 0.002 . 1 . . . . . . . . . 6818 1 91 . 1 1 20 20 ALA HB1 H 1 1.341 0.016 . 1 . . . . . . . . . 6818 1 92 . 1 1 20 20 ALA HB2 H 1 1.341 0.016 . 1 . . . . . . . . . 6818 1 93 . 1 1 20 20 ALA HB3 H 1 1.341 0.016 . 1 . . . . . . . . . 6818 1 94 . 1 1 21 21 GLY HA2 H 1 3.872 0.006 . 2 . . . . . . . . . 6818 1 95 . 1 1 21 21 GLY HA3 H 1 3.993 0.000 . 2 . . . . . . . . . 6818 1 96 . 1 1 21 21 GLY H H 1 8.148 0.000 . 1 . . . . . . . . . 6818 1 97 . 1 1 22 22 GLY HA2 H 1 3.896 0.006 . 2 . . . . . . . . . 6818 1 98 . 1 1 22 22 GLY HA3 H 1 4.101 0.001 . 2 . . . . . . . . . 6818 1 99 . 1 1 22 22 GLY H H 1 8.193 0.007 . 1 . . . . . . . . . 6818 1 stop_ save_