################################### # 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 27038 _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 '2D 1H-15N HSQC' . . . 27038 1 3 '2D 1H-13C HSQC CT aliphatic' . . . 27038 1 5 '3D 1H-15N NOESY' . . . 27038 1 7 '3D CBCA(CO)NH' . . . 27038 1 8 '3D HNCACB' . . . 27038 1 9 '3D HBHA(CO)NH' . . . 27038 1 10 '3D HNCO' . . . 27038 1 11 '3D HNCA' . . . 27038 1 12 '3D HN(CO)CA' . . . 27038 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 3 $SPARKY . . 27038 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 8 8 ALA H H 1 8.05 0.02 . 1 . . . . 517 ALA H . 27038 1 2 . 1 1 8 8 ALA HA H 1 4.14 0.02 . 1 . . . . 517 ALA HA . 27038 1 3 . 1 1 8 8 ALA HB1 H 1 1.52 0.02 . 1 . . . . 517 ALA MB . 27038 1 4 . 1 1 8 8 ALA HB2 H 1 1.52 0.02 . 1 . . . . 517 ALA MB . 27038 1 5 . 1 1 8 8 ALA HB3 H 1 1.52 0.02 . 1 . . . . 517 ALA MB . 27038 1 6 . 1 1 8 8 ALA C C 13 179.4 0.2 . 1 . . . . 517 ALA C . 27038 1 7 . 1 1 8 8 ALA CA C 13 54.5 0.2 . 1 . . . . 517 ALA CA . 27038 1 8 . 1 1 8 8 ALA CB C 13 18.0 0.2 . 1 . . . . 517 ALA CB . 27038 1 9 . 1 1 8 8 ALA N N 15 120.6 0.2 . 1 . . . . 517 ALA N . 27038 1 10 . 1 1 28 28 ALA H H 1 6.95 0.02 . 1 . . . . 537 ALA H . 27038 1 11 . 1 1 28 28 ALA HA H 1 5.12 0.02 . 1 . . . . 537 ALA HA . 27038 1 12 . 1 1 28 28 ALA HB1 H 1 1.26 0.02 . 1 . . . . 537 ALA MB . 27038 1 13 . 1 1 28 28 ALA HB2 H 1 1.26 0.02 . 1 . . . . 537 ALA MB . 27038 1 14 . 1 1 28 28 ALA HB3 H 1 1.26 0.02 . 1 . . . . 537 ALA MB . 27038 1 15 . 1 1 28 28 ALA C C 13 175.3 0.2 . 1 . . . . 537 ALA C . 27038 1 16 . 1 1 28 28 ALA CA C 13 51.0 0.2 . 1 . . . . 537 ALA CA . 27038 1 17 . 1 1 28 28 ALA CB C 13 23.6 0.2 . 1 . . . . 537 ALA CB . 27038 1 18 . 1 1 28 28 ALA N N 15 116.9 0.2 . 1 . . . . 537 ALA N . 27038 1 19 . 1 1 34 34 ALA H H 1 8.28 0.02 . 1 . . . . 543 ALA H . 27038 1 20 . 1 1 34 34 ALA HA H 1 4.24 0.02 . 1 . . . . 543 ALA HA . 27038 1 21 . 1 1 34 34 ALA HB1 H 1 1.39 0.02 . 1 . . . . 543 ALA MB . 27038 1 22 . 1 1 34 34 ALA HB2 H 1 1.39 0.02 . 1 . . . . 543 ALA MB . 27038 1 23 . 1 1 34 34 ALA HB3 H 1 1.39 0.02 . 1 . . . . 543 ALA MB . 27038 1 24 . 1 1 34 34 ALA C C 13 177.8 0.2 . 1 . . . . 543 ALA C . 27038 1 25 . 1 1 34 34 ALA CA C 13 53.3 0.2 . 1 . . . . 543 ALA CA . 27038 1 26 . 1 1 34 34 ALA CB C 13 19.1 0.2 . 1 . . . . 543 ALA CB . 27038 1 27 . 1 1 34 34 ALA N N 15 124.9 0.2 . 1 . . . . 543 ALA N . 27038 1 28 . 1 1 42 42 ALA H H 1 8.08 0.02 . 1 . . . . 551 ALA H . 27038 1 29 . 1 1 42 42 ALA HA H 1 4.18 0.02 . 1 . . . . 551 ALA HA . 27038 1 30 . 1 1 42 42 ALA HB1 H 1 1.48 0.02 . 1 . . . . 551 ALA MB . 27038 1 31 . 1 1 42 42 ALA HB2 H 1 1.48 0.02 . 1 . . . . 551 ALA MB . 27038 1 32 . 1 1 42 42 ALA HB3 H 1 1.48 0.02 . 1 . . . . 551 ALA MB . 27038 1 33 . 1 1 42 42 ALA C C 13 179.5 0.2 . 1 . . . . 551 ALA C . 27038 1 34 . 1 1 42 42 ALA CA C 13 54.6 0.2 . 1 . . . . 551 ALA CA . 27038 1 35 . 1 1 42 42 ALA CB C 13 18.4 0.2 . 1 . . . . 551 ALA CB . 27038 1 36 . 1 1 42 42 ALA N N 15 122.2 0.2 . 1 . . . . 551 ALA N . 27038 1 37 . 1 1 46 46 ALA H H 1 8.02 0.02 . 1 . . . . 555 ALA H . 27038 1 38 . 1 1 46 46 ALA HA H 1 4.30 0.02 . 1 . . . . 555 ALA HA . 27038 1 39 . 1 1 46 46 ALA HB1 H 1 1.46 0.02 . 1 . . . . 555 ALA MB . 27038 1 40 . 1 1 46 46 ALA HB2 H 1 1.46 0.02 . 1 . . . . 555 ALA MB . 27038 1 41 . 1 1 46 46 ALA HB3 H 1 1.46 0.02 . 1 . . . . 555 ALA MB . 27038 1 42 . 1 1 46 46 ALA C C 13 179.3 0.2 . 1 . . . . 555 ALA C . 27038 1 43 . 1 1 46 46 ALA CA C 13 53.7 0.2 . 1 . . . . 555 ALA CA . 27038 1 44 . 1 1 46 46 ALA CB C 13 18.7 0.2 . 1 . . . . 555 ALA CB . 27038 1 45 . 1 1 46 46 ALA N N 15 123.0 0.2 . 1 . . . . 555 ALA N . 27038 1 46 . 1 1 47 47 ALA H H 1 8.00 0.02 . 1 . . . . 556 ALA H . 27038 1 47 . 1 1 47 47 ALA HA H 1 4.26 0.02 . 1 . . . . 556 ALA HA . 27038 1 48 . 1 1 47 47 ALA HB1 H 1 1.47 0.02 . 1 . . . . 556 ALA MB . 27038 1 49 . 1 1 47 47 ALA HB2 H 1 1.47 0.02 . 1 . . . . 556 ALA MB . 27038 1 50 . 1 1 47 47 ALA HB3 H 1 1.47 0.02 . 1 . . . . 556 ALA MB . 27038 1 51 . 1 1 47 47 ALA C C 13 178.0 0.2 . 1 . . . . 556 ALA C . 27038 1 52 . 1 1 47 47 ALA CA C 13 53.3 0.2 . 1 . . . . 556 ALA CA . 27038 1 53 . 1 1 47 47 ALA CB C 13 18.7 0.2 . 1 . . . . 556 ALA CB . 27038 1 54 . 1 1 47 47 ALA N N 15 122.1 0.2 . 1 . . . . 556 ALA N . 27038 1 55 . 1 1 48 48 ALA H H 1 7.84 0.02 . 1 . . . . 557 ALA H . 27038 1 56 . 1 1 48 48 ALA HA H 1 4.37 0.02 . 1 . . . . 557 ALA HA . 27038 1 57 . 1 1 48 48 ALA HB1 H 1 1.46 0.02 . 1 . . . . 557 ALA MB . 27038 1 58 . 1 1 48 48 ALA HB2 H 1 1.46 0.02 . 1 . . . . 557 ALA MB . 27038 1 59 . 1 1 48 48 ALA HB3 H 1 1.46 0.02 . 1 . . . . 557 ALA MB . 27038 1 60 . 1 1 48 48 ALA C C 13 178.2 0.2 . 1 . . . . 557 ALA C . 27038 1 61 . 1 1 48 48 ALA CA C 13 52.5 0.2 . 1 . . . . 557 ALA CA . 27038 1 62 . 1 1 48 48 ALA CB C 13 18.9 0.2 . 1 . . . . 557 ALA CB . 27038 1 63 . 1 1 48 48 ALA N N 15 120.8 0.2 . 1 . . . . 557 ALA N . 27038 1 64 . 1 1 71 71 ALA H H 1 7.27 0.02 . 1 . . . . 580 ALA H . 27038 1 65 . 1 1 71 71 ALA HA H 1 3.64 0.02 . 1 . . . . 580 ALA HA . 27038 1 66 . 1 1 71 71 ALA HB1 H 1 1.31 0.02 . 1 . . . . 580 ALA MB . 27038 1 67 . 1 1 71 71 ALA HB2 H 1 1.31 0.02 . 1 . . . . 580 ALA MB . 27038 1 68 . 1 1 71 71 ALA HB3 H 1 1.31 0.02 . 1 . . . . 580 ALA MB . 27038 1 69 . 1 1 71 71 ALA C C 13 178.8 0.2 . 1 . . . . 580 ALA C . 27038 1 70 . 1 1 71 71 ALA CA C 13 55.7 0.2 . 1 . . . . 580 ALA CA . 27038 1 71 . 1 1 71 71 ALA CB C 13 17.3 0.2 . 1 . . . . 580 ALA CB . 27038 1 72 . 1 1 71 71 ALA N N 15 122.1 0.2 . 1 . . . . 580 ALA N . 27038 1 73 . 1 1 72 72 ALA H H 1 8.20 0.02 . 1 . . . . 581 ALA H . 27038 1 74 . 1 1 72 72 ALA HA H 1 3.93 0.02 . 1 . . . . 581 ALA HA . 27038 1 75 . 1 1 72 72 ALA HB1 H 1 0.68 0.02 . 1 . . . . 581 ALA MB . 27038 1 76 . 1 1 72 72 ALA HB2 H 1 0.68 0.02 . 1 . . . . 581 ALA MB . 27038 1 77 . 1 1 72 72 ALA HB3 H 1 0.68 0.02 . 1 . . . . 581 ALA MB . 27038 1 78 . 1 1 72 72 ALA C C 13 179.2 0.2 . 1 . . . . 581 ALA C . 27038 1 79 . 1 1 72 72 ALA CA C 13 54.8 0.2 . 1 . . . . 581 ALA CA . 27038 1 80 . 1 1 72 72 ALA CB C 13 17.3 0.2 . 1 . . . . 581 ALA CB . 27038 1 81 . 1 1 72 72 ALA N N 15 117.8 0.2 . 1 . . . . 581 ALA N . 27038 1 82 . 1 1 78 78 ALA H H 1 8.26 0.02 . 1 . . . . 587 ALA H . 27038 1 83 . 1 1 78 78 ALA HA H 1 4.28 0.02 . 1 . . . . 587 ALA HA . 27038 1 84 . 1 1 78 78 ALA HB1 H 1 1.55 0.02 . 1 . . . . 587 ALA MB . 27038 1 85 . 1 1 78 78 ALA HB2 H 1 1.55 0.02 . 1 . . . . 587 ALA MB . 27038 1 86 . 1 1 78 78 ALA HB3 H 1 1.55 0.02 . 1 . . . . 587 ALA MB . 27038 1 87 . 1 1 78 78 ALA C C 13 180.7 0.2 . 1 . . . . 587 ALA C . 27038 1 88 . 1 1 78 78 ALA CA C 13 55.2 0.2 . 1 . . . . 587 ALA CA . 27038 1 89 . 1 1 78 78 ALA CB C 13 17.9 0.2 . 1 . . . . 587 ALA CB . 27038 1 90 . 1 1 78 78 ALA N N 15 123.1 0.2 . 1 . . . . 587 ALA N . 27038 1 91 . 1 1 91 91 ALA H H 1 7.73 0.02 . 1 . . . . 600 ALA H . 27038 1 92 . 1 1 91 91 ALA HA H 1 4.26 0.02 . 1 . . . . 600 ALA HA . 27038 1 93 . 1 1 91 91 ALA HB1 H 1 1.55 0.02 . 1 . . . . 600 ALA MB . 27038 1 94 . 1 1 91 91 ALA HB2 H 1 1.55 0.02 . 1 . . . . 600 ALA MB . 27038 1 95 . 1 1 91 91 ALA HB3 H 1 1.55 0.02 . 1 . . . . 600 ALA MB . 27038 1 96 . 1 1 91 91 ALA C C 13 181.0 0.2 . 1 . . . . 600 ALA C . 27038 1 97 . 1 1 91 91 ALA CA C 13 54.7 0.2 . 1 . . . . 600 ALA CA . 27038 1 98 . 1 1 91 91 ALA CB C 13 18.0 0.2 . 1 . . . . 600 ALA CB . 27038 1 99 . 1 1 91 91 ALA N N 15 122.3 0.2 . 1 . . . . 600 ALA N . 27038 1 100 . 1 1 94 94 ALA H H 1 8.04 0.02 . 1 . . . . 603 ALA H . 27038 1 101 . 1 1 94 94 ALA HA H 1 3.83 0.02 . 1 . . . . 603 ALA HA . 27038 1 102 . 1 1 94 94 ALA HB1 H 1 1.55 0.02 . 1 . . . . 603 ALA MB . 27038 1 103 . 1 1 94 94 ALA HB2 H 1 1.55 0.02 . 1 . . . . 603 ALA MB . 27038 1 104 . 1 1 94 94 ALA HB3 H 1 1.55 0.02 . 1 . . . . 603 ALA MB . 27038 1 105 . 1 1 94 94 ALA C C 13 179.1 0.2 . 1 . . . . 603 ALA C . 27038 1 106 . 1 1 94 94 ALA CA C 13 55.0 0.2 . 1 . . . . 603 ALA CA . 27038 1 107 . 1 1 94 94 ALA CB C 13 18.5 0.2 . 1 . . . . 603 ALA CB . 27038 1 108 . 1 1 94 94 ALA N N 15 119.4 0.2 . 1 . . . . 603 ALA N . 27038 1 stop_ save_