################################### # 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 25394 _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 $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 '3D 1H-13C NOESY' . . . 25394 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 . 2 2 1 1 PHQ HB2 H 1 4.78578 0.0 . 2 . . . . 1 CBZ HB2 . 25394 1 2 . 2 2 1 1 PHQ HD1 H 1 7.107115 0.0 . 3 . . . . 1 CBZ HD1 . 25394 1 3 . 2 2 1 1 PHQ HE1 H 1 7.136735 0.0 . 3 . . . . 1 CBZ HE1 . 25394 1 4 . 2 2 2 2 TRP H H 1 6.98018 0.0 . 1 . . . . 2 TRP H . 25394 1 5 . 2 2 2 2 TRP HA H 1 4.35909 0.0 . 1 . . . . 2 TRP HA . 25394 1 6 . 2 2 2 2 TRP HB2 H 1 3.150195 0.0 . 2 . . . . 2 TRP HB2 . 25394 1 7 . 2 2 2 2 TRP HD1 H 1 7.18582 0.0 . 1 . . . . 2 TRP HD1 . 25394 1 8 . 2 2 2 2 TRP HE3 H 1 7.45886 0.0 . 1 . . . . 2 TRP HE3 . 25394 1 9 . 2 2 2 2 TRP HZ2 H 1 7.31395 0.0 . 1 . . . . 2 TRP HZ2 . 25394 1 10 . 2 2 2 2 TRP HZ3 H 1 7.03466 0.0 . 1 . . . . 2 TRP HZ3 . 25394 1 11 . 2 2 2 2 TRP HH2 H 1 6.9638975 0.0 . 1 . . . . 2 TRP HH2 . 25394 1 12 . 2 2 3 3 VAL H H 1 7.4241 0.0 . 1 . . . . 3 VAL H . 25394 1 13 . 2 2 3 3 VAL HB H 1 1.87134666667 0.0 . 1 . . . . 3 VAL HB . 25394 1 14 . 2 2 3 3 VAL HG11 H 1 0.659175 0.0 . 2 . . . . 3 VAL HG11 . 25394 1 15 . 2 2 3 3 VAL HG12 H 1 0.659175 0.0 . 2 . . . . 3 VAL HG12 . 25394 1 16 . 2 2 3 3 VAL HG13 H 1 0.659175 0.0 . 2 . . . . 3 VAL HG13 . 25394 1 17 . 2 2 3 3 VAL HG21 H 1 0.873865185185 0.0 . 2 . . . . 3 VAL HG21 . 25394 1 18 . 2 2 3 3 VAL HG22 H 1 0.873865185185 0.0 . 2 . . . . 3 VAL HG22 . 25394 1 19 . 2 2 3 3 VAL HG23 H 1 0.873865185185 0.0 . 2 . . . . 3 VAL HG23 . 25394 1 20 . 1 1 9 9 MET HE1 H 1 1.60284 0.0 . 1 . . . A 256 MET HE1 . 25394 1 21 . 1 1 9 9 MET HE2 H 1 1.60284 0.0 . 1 . . . A 256 MET HE2 . 25394 1 22 . 1 1 9 9 MET HE3 H 1 1.60284 0.0 . 1 . . . A 256 MET HE3 . 25394 1 23 . 1 1 9 9 MET CE C 13 12.43449 0.0 . 1 . . . A 256 MET CE . 25394 1 24 . 1 1 15 15 LEU HB2 H 1 1.38502 0.0 . 2 . . . A 262 LEU HB2 . 25394 1 25 . 1 1 15 15 LEU CB C 13 39.4291 0.0 . 1 . . . A 262 LEU CB . 25394 1 26 . 1 1 17 17 ILE HD11 H 1 0.40567 0.0 . 1 . . . A 264 ILE HD11 . 25394 1 27 . 1 1 17 17 ILE HD12 H 1 0.40567 0.0 . 1 . . . A 264 ILE HD12 . 25394 1 28 . 1 1 17 17 ILE HD13 H 1 0.40567 0.0 . 1 . . . A 264 ILE HD13 . 25394 1 29 . 1 1 17 17 ILE CD1 C 13 10.03581 0.0 . 1 . . . A 264 ILE CD1 . 25394 1 30 . 1 1 19 19 ILE HG12 H 1 1.28878 0.0 . 2 . . . A 266 ILE HG12 . 25394 1 31 . 1 1 19 19 ILE HG21 H 1 0.50312 0.0 . 1 . . . A 266 ILE HG21 . 25394 1 32 . 1 1 19 19 ILE HG22 H 1 0.50312 0.0 . 1 . . . A 266 ILE HG22 . 25394 1 33 . 1 1 19 19 ILE HG23 H 1 0.50312 0.0 . 1 . . . A 266 ILE HG23 . 25394 1 34 . 1 1 19 19 ILE HD11 H 1 0.3450075 0.0 . 1 . . . A 266 ILE HD11 . 25394 1 35 . 1 1 19 19 ILE HD12 H 1 0.3450075 0.0 . 1 . . . A 266 ILE HD12 . 25394 1 36 . 1 1 19 19 ILE HD13 H 1 0.3450075 0.0 . 1 . . . A 266 ILE HD13 . 25394 1 37 . 1 1 19 19 ILE CG1 C 13 20.0145033333 0.0 . 1 . . . A 266 ILE CG1 . 25394 1 38 . 1 1 19 19 ILE CG2 C 13 15.65883 0.0 . 1 . . . A 266 ILE CG2 . 25394 1 39 . 1 1 19 19 ILE CD1 C 13 9.0716675 0.0 . 1 . . . A 266 ILE CD1 . 25394 1 40 . 1 1 31 31 ILE HG21 H 1 0.51146 0.0 . 1 . . . A 278 ILE HG21 . 25394 1 41 . 1 1 31 31 ILE HG22 H 1 0.51146 0.0 . 1 . . . A 278 ILE HG22 . 25394 1 42 . 1 1 31 31 ILE HG23 H 1 0.51146 0.0 . 1 . . . A 278 ILE HG23 . 25394 1 43 . 1 1 31 31 ILE CG2 C 13 16.628805 0.0 . 1 . . . A 278 ILE CG2 . 25394 1 44 . 1 1 37 37 MET HB2 H 1 1.68980666667 0.0 . 2 . . . A 284 MET HB2 . 25394 1 45 . 1 1 37 37 MET HE1 H 1 1.167791 0.0 . 1 . . . A 284 MET HE1 . 25394 1 46 . 1 1 37 37 MET HE2 H 1 1.167791 0.0 . 1 . . . A 284 MET HE2 . 25394 1 47 . 1 1 37 37 MET HE3 H 1 1.167791 0.0 . 1 . . . A 284 MET HE3 . 25394 1 48 . 1 1 37 37 MET CB C 13 32.2002333333 0.0 . 1 . . . A 284 MET CB . 25394 1 49 . 1 1 37 37 MET CE C 13 13.838176 0.0 . 1 . . . A 284 MET CE . 25394 1 50 . 1 1 42 42 VAL HA H 1 3.26384 0.0 . 1 . . . A 289 VAL HA . 25394 1 51 . 1 1 42 42 VAL HB H 1 1.81024 0.0 . 1 . . . A 289 VAL HB . 25394 1 52 . 1 1 42 42 VAL CA C 13 24.08885 0.0 . 1 . . . A 289 VAL CA . 25394 1 53 . 1 1 42 42 VAL CB C 13 28.93541 0.0 . 1 . . . A 289 VAL CB . 25394 1 54 . 1 1 43 43 ALA HB1 H 1 1.29119 0.0 . 1 . . . A 290 ALA HB1 . 25394 1 55 . 1 1 43 43 ALA HB2 H 1 1.29119 0.0 . 1 . . . A 290 ALA HB2 . 25394 1 56 . 1 1 43 43 ALA HB3 H 1 1.29119 0.0 . 1 . . . A 290 ALA HB3 . 25394 1 57 . 1 1 43 43 ALA CB C 13 15.97122 0.0 . 1 . . . A 290 ALA CB . 25394 1 58 . 1 1 70 70 ALA HB1 H 1 1.083985 0.0 . 1 . . . A 317 ALA HB1 . 25394 1 59 . 1 1 70 70 ALA HB2 H 1 1.083985 0.0 . 1 . . . A 317 ALA HB2 . 25394 1 60 . 1 1 70 70 ALA HB3 H 1 1.083985 0.0 . 1 . . . A 317 ALA HB3 . 25394 1 61 . 1 1 70 70 ALA CB C 13 16.28361 0.0 . 1 . . . A 317 ALA CB . 25394 1 62 . 1 1 71 71 VAL HB H 1 2.05147 0.0 . 1 . . . A 318 VAL HB . 25394 1 63 . 1 1 71 71 VAL HG11 H 1 0.98104 0.0 . 2 . . . A 318 VAL HG11 . 25394 1 64 . 1 1 71 71 VAL HG12 H 1 0.98104 0.0 . 2 . . . A 318 VAL HG12 . 25394 1 65 . 1 1 71 71 VAL HG13 H 1 0.98104 0.0 . 2 . . . A 318 VAL HG13 . 25394 1 66 . 1 1 71 71 VAL HG21 H 1 0.99332 0.0 . 2 . . . A 318 VAL HG21 . 25394 1 67 . 1 1 71 71 VAL HG22 H 1 0.99332 0.0 . 2 . . . A 318 VAL HG22 . 25394 1 68 . 1 1 71 71 VAL HG23 H 1 0.99332 0.0 . 2 . . . A 318 VAL HG23 . 25394 1 69 . 1 1 71 71 VAL CB C 13 28.72048 0.0 . 1 . . . A 318 VAL CB . 25394 1 70 . 1 1 71 71 VAL CG1 C 13 19.41168 0.0 . 2 . . . A 318 VAL CG1 . 25394 1 71 . 1 1 71 71 VAL CG2 C 13 20.965475 0.0 . 2 . . . A 318 VAL CG2 . 25394 1 72 . 1 1 74 74 LEU HB2 H 1 1.10885 0.0 . 2 . . . A 321 LEU HB2 . 25394 1 73 . 1 1 74 74 LEU HG H 1 1.67262 0.0 . 1 . . . A 321 LEU HG . 25394 1 74 . 1 1 74 74 LEU CB C 13 38.842735 0.0 . 1 . . . A 321 LEU CB . 25394 1 75 . 1 1 74 74 LEU CG C 13 30.96595 0.0 . 1 . . . A 321 LEU CG . 25394 1 76 . 1 1 75 75 ARG HB2 H 1 1.77513 0.0 . 2 . . . A 322 ARG HB2 . 25394 1 77 . 1 1 75 75 ARG HG2 H 1 1.66033 0.0 . 2 . . . A 322 ARG HG2 . 25394 1 78 . 1 1 75 75 ARG HD2 H 1 2.77295 0.0 . 2 . . . A 322 ARG HD2 . 25394 1 79 . 1 1 75 75 ARG CB C 13 27.209345 0.0 . 1 . . . A 322 ARG CB . 25394 1 80 . 1 1 75 75 ARG CG C 13 24.791605 0.0 . 1 . . . A 322 ARG CG . 25394 1 81 . 1 1 75 75 ARG CD C 13 40.998685 0.0 . 1 . . . A 322 ARG CD . 25394 1 82 . 1 1 77 77 ILE HB H 1 1.61825 0.0 . 1 . . . A 324 ILE HB . 25394 1 83 . 1 1 77 77 ILE CB C 13 35.808 0.0 . 1 . . . A 324 ILE CB . 25394 1 84 . 1 1 78 78 VAL HB H 1 15.443985 0.0 . 1 . . . A 325 VAL HB . 25394 1 85 . 1 1 78 78 VAL HG21 H 1 1.11029 0.0 . 2 . . . A 325 VAL HG21 . 25394 1 86 . 1 1 78 78 VAL HG22 H 1 1.11029 0.0 . 2 . . . A 325 VAL HG22 . 25394 1 87 . 1 1 78 78 VAL HG23 H 1 1.11029 0.0 . 2 . . . A 325 VAL HG23 . 25394 1 88 . 1 1 78 78 VAL CB C 13 15.597025 0.0 . 1 . . . A 325 VAL CB . 25394 1 89 . 1 1 78 78 VAL CG2 C 13 19.25132 0.0 . 2 . . . A 325 VAL CG2 . 25394 1 stop_ save_