################################### # 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 19226 _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 . _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 NOESY' . . . 19226 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 CFZ H1' H 1 5.749 . . . . . . . . 1 CFZ H1' . 19226 1 2 . 1 . 1 1 1 CFZ H2' H 1 5.386 . . . . . . . . 1 CFZ H2' . 19226 1 3 . 1 . 1 1 1 CFZ H3' H 1 4.584 . . . . . . . . 1 CFZ H3' . 19226 1 4 . 1 . 1 1 1 CFZ H4' H 1 4.354 . . . . . . . . 1 CFZ H4' . 19226 1 5 . 1 . 1 1 1 CFZ H5 H 1 5.958 . . . . . . . . 1 CFZ H5 . 19226 1 6 . 1 . 1 1 1 CFZ H5' H 1 4.062 . . . . . . . . 1 CFZ H5' . 19226 1 7 . 1 . 1 1 1 CFZ H5'A H 1 3.932 . . . . . . . . 1 CFZ H5'A . 19226 1 8 . 1 . 1 1 1 CFZ H6 H 1 8.009 . . . . . . . . 1 CFZ H6 . 19226 1 9 . 1 . 1 2 2 GF2 H1' H 1 5.915 . . . . . . . . 2 GF2 H1' . 19226 1 10 . 1 . 1 2 2 GF2 H2' H 1 5.318 . . . . . . . . 2 GF2 H2' . 19226 1 11 . 1 . 1 2 2 GF2 H3' H 1 4.823 . . . . . . . . 2 GF2 H3' . 19226 1 12 . 1 . 1 2 2 GF2 H4' H 1 4.569 . . . . . . . . 2 GF2 H4' . 19226 1 13 . 1 . 1 2 2 GF2 H5' H 1 4.469 . . . . . . . . 2 GF2 H5' . 19226 1 14 . 1 . 1 2 2 GF2 H5'A H 1 4.216 . . . . . . . . 2 GF2 H5'A . 19226 1 15 . 1 . 1 2 2 GF2 H8 H 1 7.551 . . . . . . . . 2 GF2 H8 . 19226 1 16 . 1 . 1 2 2 GF2 HN1 H 1 13.204 . . . . . . . . 2 GF2 HN1 . 19226 1 17 . 1 . 1 3 3 CFZ H1' H 1 5.785 . . . . . . . . 3 CFZ H1' . 19226 1 18 . 1 . 1 3 3 CFZ H2' H 1 5.358 . . . . . . . . 3 CFZ H2' . 19226 1 19 . 1 . 1 3 3 CFZ H3' H 1 4.622 . . . . . . . . 3 CFZ H3' . 19226 1 20 . 1 . 1 3 3 CFZ H4' H 1 4.522 . . . . . . . . 3 CFZ H4' . 19226 1 21 . 1 . 1 3 3 CFZ H5 H 1 5.365 . . . . . . . . 3 CFZ H5 . 19226 1 22 . 1 . 1 3 3 CFZ H5' H 1 4.192 . . . . . . . . 3 CFZ H5' . 19226 1 23 . 1 . 1 3 3 CFZ H6 H 1 7.484 . . . . . . . . 3 CFZ H6 . 19226 1 24 . 1 . 1 3 3 CFZ HN4 H 1 6.946 . . . . . . . . 3 CFZ HN4 . 19226 1 25 . 1 . 1 3 3 CFZ HN4A H 1 8.529 . . . . . . . . 3 CFZ HN4A . 19226 1 26 . 1 . 1 4 4 GF2 H1' H 1 6.040 . . . . . . . . 4 GF2 H1' . 19226 1 27 . 1 . 1 4 4 GF2 H2' H 1 5.358 . . . . . . . . 4 GF2 H2' . 19226 1 28 . 1 . 1 4 4 GF2 H4' H 1 4.560 . . . . . . . . 4 GF2 H4' . 19226 1 29 . 1 . 1 4 4 GF2 H5' H 1 4.195 . . . . . . . . 4 GF2 H5' . 19226 1 30 . 1 . 1 4 4 GF2 H5'A H 1 4.451 . . . . . . . . 4 GF2 H5'A . 19226 1 31 . 1 . 1 4 4 GF2 H8 H 1 7.520 . . . . . . . . 4 GF2 H8 . 19226 1 32 . 1 . 1 4 4 GF2 HN1 H 1 12.032 . . . . . . . . 4 GF2 HN1 . 19226 1 33 . 1 . 1 4 4 GF2 HN2 H 1 5.529 . . . . . . . . 4 GF2 HN2 . 19226 1 34 . 1 . 1 4 4 GF2 HN2A H 1 7.837 . . . . . . . . 4 GF2 HN2A . 19226 1 35 . 1 . 1 5 5 AF2 H1' H 1 6.080 . . . . . . . . 5 AF2 H1' . 19226 1 36 . 1 . 1 5 5 AF2 H2 H 1 7.323 . . . . . . . . 5 AF2 H2 . 19226 1 37 . 1 . 1 5 5 AF2 H2' H 1 5.364 . . . . . . . . 5 AF2 H2' . 19226 1 38 . 1 . 1 5 5 AF2 H3' H 1 4.754 . . . . . . . . 5 AF2 H3' . 19226 1 39 . 1 . 1 5 5 AF2 H4' H 1 4.614 . . . . . . . . 5 AF2 H4' . 19226 1 40 . 1 . 1 5 5 AF2 H5' H 1 4.194 . . . . . . . . 5 AF2 H5' . 19226 1 41 . 1 . 1 5 5 AF2 H5'A H 1 4.479 . . . . . . . . 5 AF2 H5'A . 19226 1 42 . 1 . 1 5 5 AF2 H8 H 1 7.598 . . . . . . . . 5 AF2 H8 . 19226 1 43 . 1 . 1 5 5 AF2 HN6 H 1 6.935 . . . . . . . . 5 AF2 HN6 . 19226 1 44 . 1 . 1 5 5 AF2 HN6A H 1 7.705 . . . . . . . . 5 AF2 HN6A . 19226 1 45 . 1 . 1 6 6 AF2 H1' H 1 6.045 . . . . . . . . 6 AF2 H1' . 19226 1 46 . 1 . 1 6 6 AF2 H2 H 1 7.883 . . . . . . . . 6 AF2 H2 . 19226 1 47 . 1 . 1 6 6 AF2 H2' H 1 5.236 . . . . . . . . 6 AF2 H2' . 19226 1 48 . 1 . 1 6 6 AF2 H3' H 1 4.346 . . . . . . . . 6 AF2 H3' . 19226 1 49 . 1 . 1 6 6 AF2 H4' H 1 4.553 . . . . . . . . 6 AF2 H4' . 19226 1 50 . 1 . 1 6 6 AF2 H5' H 1 4.138 . . . . . . . . 6 AF2 H5' . 19226 1 51 . 1 . 1 6 6 AF2 H5'A H 1 4.441 . . . . . . . . 6 AF2 H5'A . 19226 1 52 . 1 . 1 6 6 AF2 H8 H 1 7.363 . . . . . . . . 6 AF2 H8 . 19226 1 53 . 1 . 1 6 6 AF2 HN6 H 1 7.066 . . . . . . . . 6 AF2 HN6 . 19226 1 54 . 1 . 1 7 7 TAF H71 H 1 1.292 . . . . . . . . 7 TAF C5M . 19226 1 55 . 1 . 1 7 7 TAF H72 H 1 1.292 . . . . . . . . 7 TAF C5M . 19226 1 56 . 1 . 1 7 7 TAF H73 H 1 1.292 . . . . . . . . 7 TAF C5M . 19226 1 57 . 1 . 1 7 7 TAF H1' H 1 6.004 . . . . . . . . 7 TAF H1' . 19226 1 58 . 1 . 1 7 7 TAF H2' H 1 5.428 . . . . . . . . 7 TAF H2' . 19226 1 59 . 1 . 1 7 7 TAF H3 H 1 14.128 . . . . . . . . 7 TAF H3 . 19226 1 60 . 1 . 1 7 7 TAF H3' H 1 4.691 . . . . . . . . 7 TAF H3' . 19226 1 61 . 1 . 1 7 7 TAF H4' H 1 4.342 . . . . . . . . 7 TAF H4' . 19226 1 62 . 1 . 1 7 7 TAF H5' H 1 4.085 . . . . . . . . 7 TAF H5' . 19226 1 63 . 1 . 1 7 7 TAF H5'' H 1 4.262 . . . . . . . . 7 TAF H5'' . 19226 1 64 . 1 . 1 7 7 TAF H6 H 1 6.902 . . . . . . . . 7 TAF H6 . 19226 1 65 . 1 . 1 8 8 UFT H1' H 1 5.984 . . . . . . . . 8 UFT H1' . 19226 1 66 . 1 . 1 8 8 UFT H2' H 1 5.237 . . . . . . . . 8 UFT H2' . 19226 1 67 . 1 . 1 8 8 UFT H4' H 1 4.487 . . . . . . . . 8 UFT H4' . 19226 1 68 . 1 . 1 8 8 UFT H5 H 1 5.389 . . . . . . . . 8 UFT H5 . 19226 1 69 . 1 . 1 8 8 UFT H6 H 1 7.523 . . . . . . . . 8 UFT H6 . 19226 1 70 . 1 . 1 8 8 UFT HN3 H 1 13.818 . . . . . . . . 8 UFT HN3 . 19226 1 71 . 1 . 1 9 9 CFL H1' H 1 5.986 . . . . . . . . 9 CFL H1' . 19226 1 72 . 1 . 1 9 9 CFL H2' H 1 5.399 . . . . . . . . 9 CFL H2' . 19226 1 73 . 1 . 1 9 9 CFL H3' H 1 4.766 . . . . . . . . 9 CFL H3' . 19226 1 74 . 1 . 1 9 9 CFL H4' H 1 4.412 . . . . . . . . 9 CFL H4' . 19226 1 75 . 1 . 1 9 9 CFL H5 H 1 5.509 . . . . . . . . 9 CFL H5 . 19226 1 76 . 1 . 1 9 9 CFL H5'1 H 1 4.210 . . . . . . . . 9 CFL H5'2 . 19226 1 77 . 1 . 1 9 9 CFL H5'2 H 1 4.145 . . . . . . . . 9 CFL H5'2 . 19226 1 78 . 1 . 1 9 9 CFL H6 H 1 7.438 . . . . . . . . 9 CFL H6 . 19226 1 79 . 1 . 1 9 9 CFL HN41 H 1 6.846 . . . . . . . . 9 CFL HN41 . 19226 1 80 . 1 . 1 9 9 CFL HN42 H 1 8.302 . . . . . . . . 9 CFL HN42 . 19226 1 81 . 1 . 1 10 10 GF2 H1' H 1 5.909 . . . . . . . . 10 GF2 H1' . 19226 1 82 . 1 . 1 10 10 GF2 H2' H 1 5.486 . . . . . . . . 10 GF2 H2' . 19226 1 83 . 1 . 1 10 10 GF2 H4' H 1 4.509 . . . . . . . . 10 GF2 H4' . 19226 1 84 . 1 . 1 10 10 GF2 H8 H 1 7.488 . . . . . . . . 10 GF2 H8 . 19226 1 85 . 1 . 1 10 10 GF2 HN1 H 1 12.618 . . . . . . . . 10 GF2 HN1 . 19226 1 86 . 1 . 1 11 11 CFL H1' H 1 6.004 . . . . . . . . 11 CFL H1' . 19226 1 87 . 1 . 1 11 11 CFL H2' H 1 5.241 . . . . . . . . 11 CFL H2' . 19226 1 88 . 1 . 1 11 11 CFL H3' H 1 4.762 . . . . . . . . 11 CFL H3' . 19226 1 89 . 1 . 1 11 11 CFL H4' H 1 4.370 . . . . . . . . 11 CFL H4' . 19226 1 90 . 1 . 1 11 11 CFL H5 H 1 5.124 . . . . . . . . 11 CFL H5 . 19226 1 91 . 1 . 1 11 11 CFL H5'1 H 1 4.141 . . . . . . . . 11 CFL H5'1 . 19226 1 92 . 1 . 1 11 11 CFL H5'2 H 1 4.252 . . . . . . . . 11 CFL H5'2 . 19226 1 93 . 1 . 1 11 11 CFL H6 H 1 7.196 . . . . . . . . 11 CFL H6 . 19226 1 94 . 1 . 1 11 11 CFL HN41 H 1 6.789 . . . . . . . . 11 CFL HN41 . 19226 1 95 . 1 . 1 11 11 CFL HN42 H 1 8.488 . . . . . . . . 11 CFL HN42 . 19226 1 96 . 1 . 1 12 12 GF2 H1' H 1 6.113 . . . . . . . . 12 GF2 H1' . 19226 1 97 . 1 . 1 12 12 GF2 H2' H 1 5.031 . . . . . . . . 12 GF2 H2' . 19226 1 98 . 1 . 1 12 12 GF2 H3' H 1 4.506 . . . . . . . . 12 GF2 H3' . 19226 1 99 . 1 . 1 12 12 GF2 H4' H 1 4.267 . . . . . . . . 12 GF2 H4' . 19226 1 100 . 1 . 1 12 12 GF2 H8 H 1 7.484 . . . . . . . . 12 GF2 H8 . 19226 1 stop_ save_