################################### # 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 35011 _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 $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 NOESY' . . . 35011 1 2 '2D HOESY' . . . 35011 1 3 '2D TOCSY' . . . 35011 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 . 3 . 2 1 1 DT H1' H 1 6.338 0.00 . 1 . . . . C 1 DT H1' . 35011 1 2 . 3 . 2 1 1 DT H2' H 1 2.640 0.00 . . . . . . C 1 DT H2' . 35011 1 3 . 3 . 2 1 1 DT H2'' H 1 2.179 0.00 . . . . . . C 1 DT H2'' . 35011 1 4 . 3 . 2 1 1 DT H3 H 1 11.468 0.00 . 1 . . . . C 1 DT H3 . 35011 1 5 . 3 . 2 1 1 DT H3' H 1 4.840 0.00 . 1 . . . . C 1 DT H3' . 35011 1 6 . 3 . 2 1 1 DT H4' H 1 4.034 0.00 . 1 . . . . C 1 DT H4' . 35011 1 7 . 3 . 2 1 1 DT H5' H 1 3.864 0.00 . . . . . . C 1 DT H5' . 35011 1 8 . 3 . 2 1 1 DT H5'' H 1 3.959 0.01 . . . . . . C 1 DT H5'' . 35011 1 9 . 3 . 2 1 1 DT H6 H 1 7.647 0.00 . 1 . . . . C 1 DT H6 . 35011 1 10 . 3 . 2 1 1 DT H71 H 1 1.772 0.00 . 1 . . . . C 1 DT H71 . 35011 1 11 . 3 . 2 2 2 DNR H1' H 1 6.484 0.00 . . . . . . C 2 DNR H1' . 35011 1 12 . 3 . 2 2 2 DNR H2' H 1 2.084 0.00 . . . . . . C 2 DNR H2' . 35011 1 13 . 3 . 2 2 2 DNR H3' H 1 4.853 0.00 . . . . . . C 2 DNR H3' . 35011 1 14 . 3 . 2 2 2 DNR H4' H 1 4.170 0.00 . . . . . . C 2 DNR H4' . 35011 1 15 . 3 . 2 2 2 DNR H5 H 1 5.944 0.00 . . . . . . C 2 DNR H5 . 35011 1 16 . 3 . 2 2 2 DNR H6 H 1 7.918 0.00 . . . . . . C 2 DNR H6 . 35011 1 17 . 3 . 2 2 2 DNR H41 H 1 9.268 0.00 . . . . . . C 2 DNR H41 . 35011 1 18 . 3 . 2 2 2 DNR H42 H 1 8.254 0.00 . . . . . . C 2 DNR H42 . 35011 1 19 . 3 . 2 2 2 DNR HN3 H 1 15.865 0.00 . 1 . . . . C 2 DNR HN3 . 35011 1 20 . 3 . 2 3 3 DNR H1' H 1 6.384 0.01 . . . . . . C 3 DNR H1' . 35011 1 21 . 3 . 2 3 3 DNR H2' H 1 2.017 0.00 . . . . . . C 3 DNR H2' . 35011 1 22 . 3 . 2 3 3 DNR H3' H 1 4.822 0.00 . . . . . . C 3 DNR H3' . 35011 1 23 . 3 . 2 3 3 DNR H4' H 1 4.104 0.01 . . . . . . C 3 DNR H4' . 35011 1 24 . 3 . 2 3 3 DNR H5 H 1 5.959 0.00 . . . . . . C 3 DNR H5 . 35011 1 25 . 3 . 2 3 3 DNR H6 H 1 7.678 0.00 . . . . . . C 3 DNR H6 . 35011 1 26 . 3 . 2 3 3 DNR H41 H 1 9.242 0.00 . . . . . . C 3 DNR H41 . 35011 1 27 . 3 . 2 3 3 DNR H42 H 1 8.208 0.00 . . . . . . C 3 DNR H42 . 35011 1 28 . 3 . 2 3 3 DNR HN3 H 1 15.582 0.00 . 1 . . . . C 3 DNR HN3 . 35011 1 29 . 3 . 2 4 4 CFZ H1' H 1 6.518 0.00 . 1 . . . . C 4 CFZ H1' . 35011 1 30 . 3 . 2 4 4 CFZ H2' H 1 4.934 0.00 . 1 . . . . C 4 CFZ H2' . 35011 1 31 . 3 . 2 4 4 CFZ H3' H 1 4.631 0.00 . 1 . . . . C 4 CFZ H3' . 35011 1 32 . 3 . 2 4 4 CFZ H4' H 1 4.334 0.00 . 1 . . . . C 4 CFZ H4' . 35011 1 33 . 3 . 2 4 4 CFZ H5 H 1 5.962 0.00 . 1 . . . . C 4 CFZ H5 . 35011 1 34 . 3 . 2 4 4 CFZ H5'A H 1 4.459 0.00 . . . . . . C 4 CFZ H5'A . 35011 1 35 . 3 . 2 4 4 CFZ H6 H 1 7.498 0.00 . 1 . . . . C 4 CFZ H6 . 35011 1 36 . 3 . 2 4 4 CFZ F2' F 19 -115.124 0.00 . . . . . . C 4 CFZ F2' . 35011 1 37 . 3 . 2 4 4 CFZ HN3 H 1 15.288 0.00 . . . . . . C 4 CFZ HN3 . 35011 1 38 . 3 . 2 4 4 CFZ HN4 H 1 9.087 0.00 . . . . . . C 4 CFZ HN4 . 35011 1 39 . 3 . 2 4 4 CFZ HN4A H 1 8.639 0.00 . . . . . . C 4 CFZ HN4A . 35011 1 40 . 3 . 2 5 5 DC H1' H 1 6.350 0.00 . . . . . . C 5 DC H1' . 35011 1 41 . 3 . 2 5 5 DC H2' H 1 2.163 0.00 . . . . . . C 5 DC H2' . 35011 1 42 . 3 . 2 5 5 DC H3' H 1 4.650 0.00 . . . . . . C 5 DC H3' . 35011 1 43 . 3 . 2 5 5 DC H4' H 1 4.045 0.00 . . . . . . C 5 DC H4' . 35011 1 44 . 3 . 2 5 5 DC H5 H 1 5.923 0.00 . . . . . . C 5 DC H5 . 35011 1 45 . 3 . 2 5 5 DC H6 H 1 7.612 0.00 . . . . . . C 5 DC H6 . 35011 1 46 . 3 . 2 5 5 DC H41 H 1 9.316 0.00 . . . . . . C 5 DC H41 . 35011 1 47 . 3 . 2 5 5 DC H42 H 1 8.370 0.00 . . . . . . C 5 DC H42 . 35011 1 48 . 3 . 2 5 5 DC HN3 H 1 15.656 0.00 . 1 . . . . C 5 DC HN3 . 35011 1 49 . 3 . 2 6 6 DNR H1' H 1 6.192 0.00 . . . . . . C 6 DNR H1' . 35011 1 50 . 3 . 2 6 6 DNR H2' H 1 2.202 0.01 . . . . . . C 6 DNR H2' . 35011 1 51 . 3 . 2 6 6 DNR H3' H 1 4.301 0.00 . . . . . . C 6 DNR H3' . 35011 1 52 . 3 . 2 6 6 DNR H4' H 1 3.948 0.00 . . . . . . C 6 DNR H4' . 35011 1 53 . 3 . 2 6 6 DNR H5 H 1 5.972 0.00 . . . . . . C 6 DNR H5 . 35011 1 54 . 3 . 2 6 6 DNR H5' H 1 4.215 0.00 . . . . . . C 6 DNR H5' . 35011 1 55 . 3 . 2 6 6 DNR H5'' H 1 4.032 0.00 . . . . . . C 6 DNR H5'' . 35011 1 56 . 3 . 2 6 6 DNR H6 H 1 7.740 0.00 . . . . . . C 6 DNR H6 . 35011 1 57 . 3 . 2 6 6 DNR H41 H 1 9.197 0.00 . . . . . . C 6 DNR H41 . 35011 1 58 . 3 . 2 6 6 DNR H42 H 1 8.307 0.00 . . . . . . C 6 DNR H42 . 35011 1 59 . 3 . 2 6 6 DNR HN3 H 1 15.655 0.00 . 1 . . . . C 6 DNR HN3 . 35011 1 stop_ save_