################################### # 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 52459 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'orf6-ctr trans-P57 chemical shift assignment' _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 1H-13C HSQC' . . . 52459 1 2 '3D HNCO' . . . 52459 1 3 '2D 1H-15N HSQC' . . . 52459 1 4 '2D 1H-1H TOCSY' . . . 52459 1 5 '3D HNCACB' . . . 52459 1 6 '3D 15N-separated NOESY' . . . 52459 1 8 '3D HNCACO' . . . 52459 1 9 '3D CCCONH' . . . 52459 1 10 '2D CON' . . . 52459 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 1 $software_1 . . 52459 1 2 $software_2 . . 52459 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 2 2 LYS HB2 H 1 1.832 . . . . . . . . 42 K HB2 . 52459 1 2 . 1 . 1 2 2 LYS HG2 H 1 1.439 . . . . . . . . 42 K HG2 . 52459 1 3 . 1 . 1 2 2 LYS HG3 H 1 1.439 . . . . . . . . 42 K HG3 . 52459 1 4 . 1 . 1 2 2 LYS HD2 H 1 1.672 . . . . . . . . 42 K HD2 . 52459 1 5 . 1 . 1 2 2 LYS HD3 H 1 1.672 . . . . . . . . 42 K HD3 . 52459 1 6 . 1 . 1 2 2 LYS C C 13 176.6 . . . . . . . . 42 K C . 52459 1 7 . 1 . 1 2 2 LYS CA C 13 56.83 . . . . . . . . 42 K CA . 52459 1 8 . 1 . 1 2 2 LYS CB C 13 33.26 . . . . . . . . 42 K CB . 52459 1 9 . 1 . 1 2 2 LYS CG C 13 24.73 . . . . . . . . 42 K CG . 52459 1 10 . 1 . 1 2 2 LYS CD C 13 29.18 . . . . . . . . 42 K CD . 52459 1 11 . 1 . 1 2 2 LYS CE C 13 42.15 . . . . . . . . 42 K CE . 52459 1 12 . 1 . 1 3 3 SER H H 1 8.529 . . . . . . . . 43 S HN . 52459 1 13 . 1 . 1 3 3 SER HA H 1 4.438 . . . . . . . . 43 S HA . 52459 1 14 . 1 . 1 3 3 SER HB2 H 1 3.847 . . . . . . . . 43 S HB2 . 52459 1 15 . 1 . 1 3 3 SER HB3 H 1 3.838 . . . . . . . . 43 S HB3 . 52459 1 16 . 1 . 1 3 3 SER C C 13 174.8 . . . . . . . . 43 S C . 52459 1 17 . 1 . 1 3 3 SER CA C 13 58.36 . . . . . . . . 43 S CA . 52459 1 18 . 1 . 1 3 3 SER CB C 13 63.72 . . . . . . . . 43 S CB . 52459 1 19 . 1 . 1 3 3 SER N N 15 117.8 . . . . . . . . 43 S N . 52459 1 20 . 1 . 1 4 4 LEU H H 1 8.533 . . . . . . . . 44 L HN . 52459 1 21 . 1 . 1 4 4 LEU HA H 1 4.42 . . . . . . . . 44 L HA . 52459 1 22 . 1 . 1 4 4 LEU HB2 H 1 1.681 . . . . . . . . 44 L HB2 . 52459 1 23 . 1 . 1 4 4 LEU HB3 H 1 1.698 . . . . . . . . 44 L HB3 . 52459 1 24 . 1 . 1 4 4 LEU HG H 1 1.673 . . . . . . . . 44 L HG . 52459 1 25 . 1 . 1 4 4 LEU HD11 H 1 0.908 . . . . . . . . 44 L HD1 . 52459 1 26 . 1 . 1 4 4 LEU HD12 H 1 0.908 . . . . . . . . 44 L HD1 . 52459 1 27 . 1 . 1 4 4 LEU HD13 H 1 0.908 . . . . . . . . 44 L HD1 . 52459 1 28 . 1 . 1 4 4 LEU HD21 H 1 0.9277 . . . . . . . . 44 L HD2 . 52459 1 29 . 1 . 1 4 4 LEU HD22 H 1 0.9277 . . . . . . . . 44 L HD2 . 52459 1 30 . 1 . 1 4 4 LEU HD23 H 1 0.9277 . . . . . . . . 44 L HD2 . 52459 1 31 . 1 . 1 4 4 LEU C C 13 177.8 . . . . . . . . 44 L C . 52459 1 32 . 1 . 1 4 4 LEU CA C 13 55.64 . . . . . . . . 44 L CA . 52459 1 33 . 1 . 1 4 4 LEU CB C 13 42.25 . . . . . . . . 44 L CB . 52459 1 34 . 1 . 1 4 4 LEU CG C 13 27.06 . . . . . . . . 44 L CG . 52459 1 35 . 1 . 1 4 4 LEU CD1 C 13 25.07 . . . . . . . . 44 L CD1 . 52459 1 36 . 1 . 1 4 4 LEU CD2 C 13 23.35 . . . . . . . . 44 L CD2 . 52459 1 37 . 1 . 1 4 4 LEU N N 15 124.7 . . . . . . . . 44 L N . 52459 1 38 . 1 . 1 5 5 THR H H 1 8.12 . . . . . . . . 45 T HN . 52459 1 39 . 1 . 1 5 5 THR HA H 1 4.322 . . . . . . . . 45 T HA . 52459 1 40 . 1 . 1 5 5 THR HB H 1 4.238 . . . . . . . . 45 T HB . 52459 1 41 . 1 . 1 5 5 THR HG21 H 1 1.183 . . . . . . . . 45 T HG2 . 52459 1 42 . 1 . 1 5 5 THR HG22 H 1 1.183 . . . . . . . . 45 T HG2 . 52459 1 43 . 1 . 1 5 5 THR HG23 H 1 1.183 . . . . . . . . 45 T HG2 . 52459 1 44 . 1 . 1 5 5 THR C C 13 174.6 . . . . . . . . 45 T C . 52459 1 45 . 1 . 1 5 5 THR CA C 13 62.01 . . . . . . . . 45 T CA . 52459 1 46 . 1 . 1 5 5 THR CB C 13 69.74 . . . . . . . . 45 T CB . 52459 1 47 . 1 . 1 5 5 THR CG2 C 13 21.67 . . . . . . . . 45 T CG2 . 52459 1 48 . 1 . 1 5 5 THR N N 15 113.7 . . . . . . . . 45 T N . 52459 1 49 . 1 . 1 6 6 GLU H H 1 8.329 . . . . . . . . 46 E HN . 52459 1 50 . 1 . 1 6 6 GLU HA H 1 4.267 . . . . . . . . 46 E HA . 52459 1 51 . 1 . 1 6 6 GLU HB2 H 1 1.947 . . . . . . . . 46 E HB2 . 52459 1 52 . 1 . 1 6 6 GLU HB3 H 1 1.947 . . . . . . . . 46 E HB3 . 52459 1 53 . 1 . 1 6 6 GLU HG2 H 1 2.236 . . . . . . . . 46 E HG2 . 52459 1 54 . 1 . 1 6 6 GLU HG3 H 1 2.236 . . . . . . . . 46 E HG3 . 52459 1 55 . 1 . 1 6 6 GLU C C 13 176.1 . . . . . . . . 46 E C . 52459 1 56 . 1 . 1 6 6 GLU CA C 13 56.7 . . . . . . . . 46 E CA . 52459 1 57 . 1 . 1 6 6 GLU CB C 13 30.43 . . . . . . . . 46 E CB . 52459 1 58 . 1 . 1 6 6 GLU N N 15 123.1 . . . . . . . . 46 E N . 52459 1 59 . 1 . 1 7 7 ASN H H 1 8.497 . . . . . . . . 47 N HN . 52459 1 60 . 1 . 1 7 7 ASN HA H 1 4.647 . . . . . . . . 47 N HA . 52459 1 61 . 1 . 1 7 7 ASN HB2 H 1 2.742 . . . . . . . . 47 N HB2 . 52459 1 62 . 1 . 1 7 7 ASN HB3 H 1 2.732 . . . . . . . . 47 N HB3 . 52459 1 63 . 1 . 1 7 7 ASN C C 13 175.2 . . . . . . . . 47 N C . 52459 1 64 . 1 . 1 7 7 ASN CA C 13 53.34 . . . . . . . . 47 N CA . 52459 1 65 . 1 . 1 7 7 ASN CB C 13 38.87 . . . . . . . . 47 N CB . 52459 1 66 . 1 . 1 7 7 ASN N N 15 120.2 . . . . . . . . 47 N N . 52459 1 67 . 1 . 1 8 8 LYS H H 1 8.312 . . . . . . . . 48 K HN . 52459 1 68 . 1 . 1 8 8 LYS HA H 1 4.247 . . . . . . . . 48 K HA . 52459 1 69 . 1 . 1 8 8 LYS HB2 H 1 1.633 . . . . . . . . 48 K HB2 . 52459 1 70 . 1 . 1 8 8 LYS HB3 H 1 1.626 . . . . . . . . 48 K HB3 . 52459 1 71 . 1 . 1 8 8 LYS HG2 H 1 1.2 . . . . . . . . 48 K HG2 . 52459 1 72 . 1 . 1 8 8 LYS HG3 H 1 1.215 . . . . . . . . 48 K HG3 . 52459 1 73 . 1 . 1 8 8 LYS HD2 H 1 1.615 . . . . . . . . 48 K HD2 . 52459 1 74 . 1 . 1 8 8 LYS HD3 H 1 1.615 . . . . . . . . 48 K HD3 . 52459 1 75 . 1 . 1 8 8 LYS HE2 H 1 2.931 . . . . . . . . 48 K HE2 . 52459 1 76 . 1 . 1 8 8 LYS HE3 H 1 2.916 . . . . . . . . 48 K HE3 . 52459 1 77 . 1 . 1 8 8 LYS C C 13 176.3 . . . . . . . . 48 K C . 52459 1 78 . 1 . 1 8 8 LYS CA C 13 56.7 . . . . . . . . 48 K CA . 52459 1 79 . 1 . 1 8 8 LYS CB C 13 32.88 . . . . . . . . 48 K CB . 52459 1 80 . 1 . 1 8 8 LYS CG C 13 24.5 . . . . . . . . 48 K CG . 52459 1 81 . 1 . 1 8 8 LYS CD C 13 29.06 . . . . . . . . 48 K CD . 52459 1 82 . 1 . 1 8 8 LYS CE C 13 42 . . . . . . . . 48 K CE . 52459 1 83 . 1 . 1 8 8 LYS N N 15 121.9 . . . . . . . . 48 K N . 52459 1 84 . 1 . 1 9 9 TYR H H 1 8.238 . . . . . . . . 49 Y HN . 52459 1 85 . 1 . 1 9 9 TYR HA H 1 4.614 . . . . . . . . 49 Y HA . 52459 1 86 . 1 . 1 9 9 TYR HB2 H 1 3.113 . . . . . . . . 49 Y HB2 . 52459 1 87 . 1 . 1 9 9 TYR HB3 H 1 2.934 . . . . . . . . 49 Y HB3 . 52459 1 88 . 1 . 1 9 9 TYR C C 13 175.9 . . . . . . . . 49 Y C . 52459 1 89 . 1 . 1 9 9 TYR CA C 13 57.89 . . . . . . . . 49 Y CA . 52459 1 90 . 1 . 1 9 9 TYR CB C 13 38.6 . . . . . . . . 49 Y CB . 52459 1 91 . 1 . 1 9 9 TYR N N 15 120.6 . . . . . . . . 49 Y N . 52459 1 92 . 1 . 1 10 10 SER H H 1 8.177 . . . . . . . . 50 S HN . 52459 1 93 . 1 . 1 10 10 SER HA H 1 4.401 . . . . . . . . 50 S HA . 52459 1 94 . 1 . 1 10 10 SER HB2 H 1 3.825 . . . . . . . . 50 S HB2 . 52459 1 95 . 1 . 1 10 10 SER HB3 H 1 3.82 . . . . . . . . 50 S HB3 . 52459 1 96 . 1 . 1 10 10 SER C C 13 174.2 . . . . . . . . 50 S C . 52459 1 97 . 1 . 1 10 10 SER CA C 13 58.28 . . . . . . . . 50 S CA . 52459 1 98 . 1 . 1 10 10 SER CB C 13 63.95 . . . . . . . . 50 S CB . 52459 1 99 . 1 . 1 10 10 SER N N 15 117.5 . . . . . . . . 50 S N . 52459 1 100 . 1 . 1 11 11 GLN H H 1 8.44 . . . . . . . . 51 Q HN . 52459 1 101 . 1 . 1 11 11 GLN HA H 1 4.296 . . . . . . . . 51 Q HA . 52459 1 102 . 1 . 1 11 11 GLN HB2 H 1 2.076 . . . . . . . . 51 Q HB2 . 52459 1 103 . 1 . 1 11 11 GLN HB3 H 1 1.963 . . . . . . . . 51 Q HB3 . 52459 1 104 . 1 . 1 11 11 GLN HG2 H 1 2.369 . . . . . . . . 51 Q HG2 . 52459 1 105 . 1 . 1 11 11 GLN HG3 H 1 2.369 . . . . . . . . 51 Q HG3 . 52459 1 106 . 1 . 1 11 11 GLN C C 13 175.9 . . . . . . . . 51 Q C . 52459 1 107 . 1 . 1 11 11 GLN CA C 13 55.88 . . . . . . . . 51 Q CA . 52459 1 108 . 1 . 1 11 11 GLN CB C 13 29.25 . . . . . . . . 51 Q CB . 52459 1 109 . 1 . 1 11 11 GLN CG C 13 33.87 . . . . . . . . 51 Q CG . 52459 1 110 . 1 . 1 11 11 GLN N N 15 122.5 . . . . . . . . 51 Q N . 52459 1 111 . 1 . 1 12 12 LEU H H 1 8.267 . . . . . . . . 52 L HN . 52459 1 112 . 1 . 1 12 12 LEU HA H 1 4.317 . . . . . . . . 52 L HA . 52459 1 113 . 1 . 1 12 12 LEU HB2 H 1 1.596 . . . . . . . . 52 L HB2 . 52459 1 114 . 1 . 1 12 12 LEU HB3 H 1 1.596 . . . . . . . . 52 L HB3 . 52459 1 115 . 1 . 1 12 12 LEU HG H 1 1.607 . . . . . . . . 52 L HG . 52459 1 116 . 1 . 1 12 12 LEU HD11 H 1 0.8927 . . . . . . . . 52 L HD1 . 52459 1 117 . 1 . 1 12 12 LEU HD12 H 1 0.8927 . . . . . . . . 52 L HD1 . 52459 1 118 . 1 . 1 12 12 LEU HD13 H 1 0.8927 . . . . . . . . 52 L HD1 . 52459 1 119 . 1 . 1 12 12 LEU HD21 H 1 0.8955 . . . . . . . . 52 L HD2 . 52459 1 120 . 1 . 1 12 12 LEU HD22 H 1 0.8955 . . . . . . . . 52 L HD2 . 52459 1 121 . 1 . 1 12 12 LEU HD23 H 1 0.8955 . . . . . . . . 52 L HD2 . 52459 1 122 . 1 . 1 12 12 LEU C C 13 177.2 . . . . . . . . 52 L C . 52459 1 123 . 1 . 1 12 12 LEU CA C 13 55.19 . . . . . . . . 52 L CA . 52459 1 124 . 1 . 1 12 12 LEU CB C 13 42.34 . . . . . . . . 52 L CB . 52459 1 125 . 1 . 1 12 12 LEU CG C 13 26.98 . . . . . . . . 52 L CG . 52459 1 126 . 1 . 1 12 12 LEU CD1 C 13 24.99 . . . . . . . . 52 L CD1 . 52459 1 127 . 1 . 1 12 12 LEU CD2 C 13 23.39 . . . . . . . . 52 L CD2 . 52459 1 128 . 1 . 1 12 12 LEU N N 15 122.9 . . . . . . . . 52 L N . 52459 1 129 . 1 . 1 13 13 ASP H H 1 8.326 . . . . . . . . 53 D HN . 52459 1 130 . 1 . 1 13 13 ASP HA H 1 4.57 . . . . . . . . 53 D HA . 52459 1 131 . 1 . 1 13 13 ASP HB2 H 1 2.646 . . . . . . . . 53 D HB2 . 52459 1 132 . 1 . 1 13 13 ASP HB3 H 1 2.624 . . . . . . . . 53 D HB3 . 52459 1 133 . 1 . 1 13 13 ASP C C 13 176.2 . . . . . . . . 53 D C . 52459 1 134 . 1 . 1 13 13 ASP CA C 13 54.57 . . . . . . . . 53 D CA . 52459 1 135 . 1 . 1 13 13 ASP CB C 13 41.07 . . . . . . . . 53 D CB . 52459 1 136 . 1 . 1 13 13 ASP N N 15 121.1 . . . . . . . . 53 D N . 52459 1 137 . 1 . 1 14 14 GLU H H 1 8.292 . . . . . . . . 54 E HN . 52459 1 138 . 1 . 1 14 14 GLU HA H 1 4.252 . . . . . . . . 54 E HA . 52459 1 139 . 1 . 1 14 14 GLU HB2 H 1 1.962 . . . . . . . . 54 E HB2 . 52459 1 140 . 1 . 1 14 14 GLU HB3 H 1 1.962 . . . . . . . . 54 E HB3 . 52459 1 141 . 1 . 1 14 14 GLU HG2 H 1 2.248 . . . . . . . . 54 E HG2 . 52459 1 142 . 1 . 1 14 14 GLU HG3 H 1 2.24 . . . . . . . . 54 E HG3 . 52459 1 143 . 1 . 1 14 14 GLU C C 13 176.4 . . . . . . . . 54 E C . 52459 1 144 . 1 . 1 14 14 GLU CA C 13 56.53 . . . . . . . . 54 E CA . 52459 1 145 . 1 . 1 14 14 GLU CB C 13 30.52 . . . . . . . . 54 E CB . 52459 1 146 . 1 . 1 14 14 GLU CG C 13 36.33 . . . . . . . . 54 E CG . 52459 1 147 . 1 . 1 14 14 GLU N N 15 120.8 . . . . . . . . 54 E N . 52459 1 148 . 1 . 1 15 15 GLU H H 1 8.445 . . . . . . . . 55 E HN . 52459 1 149 . 1 . 1 15 15 GLU HA H 1 4.245 . . . . . . . . 55 E HA . 52459 1 150 . 1 . 1 15 15 GLU HB2 H 1 1.99 . . . . . . . . 55 E HB2 . 52459 1 151 . 1 . 1 15 15 GLU HB3 H 1 1.99 . . . . . . . . 55 E HB3 . 52459 1 152 . 1 . 1 15 15 GLU HG2 H 1 2.258 . . . . . . . . 55 E HG2 . 52459 1 153 . 1 . 1 15 15 GLU HG3 H 1 2.259 . . . . . . . . 55 E HG3 . 52459 1 154 . 1 . 1 15 15 GLU C C 13 176.3 . . . . . . . . 55 E C . 52459 1 155 . 1 . 1 15 15 GLU CA C 13 56.54 . . . . . . . . 55 E CA . 52459 1 156 . 1 . 1 15 15 GLU CB C 13 30.31 . . . . . . . . 55 E CB . 52459 1 157 . 1 . 1 15 15 GLU CG C 13 36.34 . . . . . . . . 55 E CG . 52459 1 158 . 1 . 1 15 15 GLU N N 15 122 . . . . . . . . 55 E N . 52459 1 159 . 1 . 1 16 16 GLN H H 1 8.452 . . . . . . . . 56 Q HN . 52459 1 160 . 1 . 1 16 16 GLN HA H 1 4.592 . . . . . . . . 56 Q HA . 52459 1 161 . 1 . 1 16 16 GLN HB2 H 1 2.049 . . . . . . . . 56 Q HB2 . 52459 1 162 . 1 . 1 16 16 GLN HB3 H 1 1.928 . . . . . . . . 56 Q HB3 . 52459 1 163 . 1 . 1 16 16 GLN HG2 H 1 2.385 . . . . . . . . 56 Q HG2 . 52459 1 164 . 1 . 1 16 16 GLN HG3 H 1 2.385 . . . . . . . . 56 Q HG3 . 52459 1 165 . 1 . 1 16 16 GLN C C 13 173.8 . . . . . . . . 56 Q C . 52459 1 166 . 1 . 1 16 16 GLN CA C 13 53.49 . . . . . . . . 56 Q CA . 52459 1 167 . 1 . 1 16 16 GLN CB C 13 28.93 . . . . . . . . 56 Q CB . 52459 1 168 . 1 . 1 16 16 GLN N N 15 122.9 . . . . . . . . 56 Q N . 52459 1 169 . 1 . 1 17 17 PRO HA H 1 4.409 . . . . . . . . 57 P HA . 52459 1 170 . 1 . 1 17 17 PRO HD2 H 1 3.759 . . . . . . . . 57 P HD2 . 52459 1 171 . 1 . 1 17 17 PRO HD3 H 1 3.626 . . . . . . . . 57 P HD3 . 52459 1 172 . 1 . 1 17 17 PRO C C 13 176.8 . . . . . . . . 57 P C . 52459 1 173 . 1 . 1 17 17 PRO CA C 13 63.14 . . . . . . . . 57 P CA . 52459 1 174 . 1 . 1 17 17 PRO CB C 13 32.17 . . . . . . . . 57 P CB . 52459 1 175 . 1 . 1 17 17 PRO CG C 13 27.52 . . . . . . . . 57 P CG . 52459 1 176 . 1 . 1 17 17 PRO CD C 13 50.68 . . . . . . . . 57 P CD . 52459 1 177 . 1 . 1 17 17 PRO N N 15 137.3 . . . . . . . . 57 P N . 52459 1 178 . 1 . 1 18 18 MET H H 1 8.53 . . . . . . . . 58 M HN . 52459 1 179 . 1 . 1 18 18 MET HA H 1 4.434 . . . . . . . . 58 M HA . 52459 1 180 . 1 . 1 18 18 MET HB2 H 1 2 . . . . . . . . 58 M HB2 . 52459 1 181 . 1 . 1 18 18 MET HB3 H 1 1.997 . . . . . . . . 58 M HB3 . 52459 1 182 . 1 . 1 18 18 MET HG2 H 1 2.604 . . . . . . . . 58 M HG2 . 52459 1 183 . 1 . 1 18 18 MET HG3 H 1 2.599 . . . . . . . . 58 M HG3 . 52459 1 184 . 1 . 1 18 18 MET HE1 H 1 2.021 . . . . . . . . 58 M HE . 52459 1 185 . 1 . 1 18 18 MET HE2 H 1 2.021 . . . . . . . . 58 M HE . 52459 1 186 . 1 . 1 18 18 MET HE3 H 1 2.021 . . . . . . . . 58 M HE . 52459 1 187 . 1 . 1 18 18 MET C C 13 176.1 . . . . . . . . 58 M C . 52459 1 188 . 1 . 1 18 18 MET CA C 13 55.41 . . . . . . . . 58 M CA . 52459 1 189 . 1 . 1 18 18 MET CB C 13 33.38 . . . . . . . . 58 M CB . 52459 1 190 . 1 . 1 18 18 MET CG C 13 31.93 . . . . . . . . 58 M CG . 52459 1 191 . 1 . 1 18 18 MET N N 15 121.4 . . . . . . . . 58 M N . 52459 1 192 . 1 . 1 19 19 GLU H H 1 8.518 . . . . . . . . 59 E HN . 52459 1 193 . 1 . 1 19 19 GLU HA H 1 4.353 . . . . . . . . 59 E HA . 52459 1 194 . 1 . 1 19 19 GLU HB2 H 1 1.924 . . . . . . . . 59 E HB2 . 52459 1 195 . 1 . 1 19 19 GLU HB3 H 1 1.924 . . . . . . . . 59 E HB3 . 52459 1 196 . 1 . 1 19 19 GLU HG2 H 1 2.259 . . . . . . . . 59 E HG2 . 52459 1 197 . 1 . 1 19 19 GLU HG3 H 1 2.25 . . . . . . . . 59 E HG3 . 52459 1 198 . 1 . 1 19 19 GLU C C 13 176 . . . . . . . . 59 E C . 52459 1 199 . 1 . 1 19 19 GLU CA C 13 56.35 . . . . . . . . 59 E CA . 52459 1 200 . 1 . 1 19 19 GLU CB C 13 30.3 . . . . . . . . 59 E CB . 52459 1 201 . 1 . 1 19 19 GLU CG C 13 36.3 . . . . . . . . 59 E CG . 52459 1 202 . 1 . 1 19 19 GLU N N 15 123.1 . . . . . . . . 59 E N . 52459 1 203 . 1 . 1 20 20 ILE H H 1 8.283 . . . . . . . . 60 I HN . 52459 1 204 . 1 . 1 20 20 ILE HA H 1 4.246 . . . . . . . . 60 I HA . 52459 1 205 . 1 . 1 20 20 ILE HB H 1 1.89 . . . . . . . . 60 I HB . 52459 1 206 . 1 . 1 20 20 ILE HG12 H 1 1.442 . . . . . . . . 60 I HG12 . 52459 1 207 . 1 . 1 20 20 ILE HG13 H 1 1.203 . . . . . . . . 60 I HG13 . 52459 1 208 . 1 . 1 20 20 ILE HG21 H 1 0.9097 . . . . . . . . 60 I HG2 . 52459 1 209 . 1 . 1 20 20 ILE HG22 H 1 0.9097 . . . . . . . . 60 I HG2 . 52459 1 210 . 1 . 1 20 20 ILE HG23 H 1 0.9097 . . . . . . . . 60 I HG2 . 52459 1 211 . 1 . 1 20 20 ILE HD11 H 1 0.8947 . . . . . . . . 60 I HD1 . 52459 1 212 . 1 . 1 20 20 ILE HD12 H 1 0.8947 . . . . . . . . 60 I HD1 . 52459 1 213 . 1 . 1 20 20 ILE HD13 H 1 0.8947 . . . . . . . . 60 I HD1 . 52459 1 214 . 1 . 1 20 20 ILE C C 13 175.1 . . . . . . . . 60 I C . 52459 1 215 . 1 . 1 20 20 ILE CA C 13 60.94 . . . . . . . . 60 I CA . 52459 1 216 . 1 . 1 20 20 ILE CB C 13 39.23 . . . . . . . . 60 I CB . 52459 1 217 . 1 . 1 20 20 ILE CG1 C 13 26.9 . . . . . . . . 60 I CG1 . 52459 1 218 . 1 . 1 20 20 ILE CG2 C 13 17.63 . . . . . . . . 60 I CG2 . 52459 1 219 . 1 . 1 20 20 ILE CD1 C 13 13.13 . . . . . . . . 60 I CD1 . 52459 1 220 . 1 . 1 20 20 ILE N N 15 122.1 . . . . . . . . 60 I N . 52459 1 221 . 1 . 1 21 21 ASP H H 1 8.031 . . . . . . . . 61 D HN . 52459 1 222 . 1 . 1 21 21 ASP HA H 1 4.337 . . . . . . . . 61 D HA . 52459 1 223 . 1 . 1 21 21 ASP HB2 H 1 2.59 . . . . . . . . 61 D HB2 . 52459 1 224 . 1 . 1 21 21 ASP HB3 H 1 2.569 . . . . . . . . 61 D HB3 . 52459 1 225 . 1 . 1 21 21 ASP C C 13 173.8 . . . . . . . . 61 D C . 52459 1 226 . 1 . 1 21 21 ASP CA C 13 55.96 . . . . . . . . 61 D CA . 52459 1 227 . 1 . 1 21 21 ASP CB C 13 42.22 . . . . . . . . 61 D CB . 52459 1 228 . 1 . 1 21 21 ASP N N 15 129.7 . . . . . . . . 61 D N . 52459 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52459 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'orf6-ctr cis-P57 chemical shift assignment' _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 2 '3D HNCO' . . . 52459 2 3 '2D 1H-15N HSQC' . . . 52459 2 5 '3D HNCACB' . . . 52459 2 6 '3D 15N-separated NOESY' . . . 52459 2 7 '3D 1H-15N NOESY' . . . 52459 2 8 '3D HNCACO' . . . 52459 2 9 '3D CCCONH' . . . 52459 2 10 '2D CON' . . . 52459 2 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 1 $software_1 . . 52459 2 2 $software_2 . . 52459 2 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 . 2 . 1 12 12 LEU H H 1 8.387 . . . . . . . . 52 L HN . 52459 2 2 . 2 . 1 12 12 LEU N N 15 122.6 . . . . . . . . 52 L N . 52459 2 3 . 2 . 1 14 14 GLU C C 13 176.3 . . . . . . . . 54 E C . 52459 2 4 . 2 . 1 15 15 GLU H H 1 8.388 . . . . . . . . 55 E HN . 52459 2 5 . 2 . 1 15 15 GLU HA H 1 4.285 . . . . . . . . 55 E HA . 52459 2 6 . 2 . 1 15 15 GLU HB2 H 1 1.992 . . . . . . . . 55 E HB2 . 52459 2 7 . 2 . 1 15 15 GLU HB3 H 1 1.983 . . . . . . . . 55 E HB3 . 52459 2 8 . 2 . 1 15 15 GLU HG2 H 1 2.259 . . . . . . . . 55 E HG2 . 52459 2 9 . 2 . 1 15 15 GLU HG3 H 1 2.259 . . . . . . . . 55 E HG3 . 52459 2 10 . 2 . 1 15 15 GLU C C 13 175.3 . . . . . . . . 55 E C . 52459 2 11 . 2 . 1 15 15 GLU CA C 13 56.64 . . . . . . . . 55 E CA . 52459 2 12 . 2 . 1 15 15 GLU CB C 13 30.16 . . . . . . . . 55 E CB . 52459 2 13 . 2 . 1 15 15 GLU CG C 13 36.42 . . . . . . . . 55 E CG . 52459 2 14 . 2 . 1 15 15 GLU N N 15 122.1 . . . . . . . . 55 E N . 52459 2 15 . 2 . 1 16 16 GLN H H 1 8.05 . . . . . . . . 56 Q HN . 52459 2 16 . 2 . 1 16 16 GLN HA H 1 4.376 . . . . . . . . 56 Q HA . 52459 2 17 . 2 . 1 16 16 GLN HB2 H 1 2.032 . . . . . . . . 56 Q HB2 . 52459 2 18 . 2 . 1 16 16 GLN HB3 H 1 1.824 . . . . . . . . 56 Q HB3 . 52459 2 19 . 2 . 1 16 16 GLN HG2 H 1 2.365 . . . . . . . . 56 Q HG2 . 52459 2 20 . 2 . 1 16 16 GLN HG3 H 1 2.376 . . . . . . . . 56 Q HG3 . 52459 2 21 . 2 . 1 16 16 GLN CA C 13 53.29 . . . . . . . . 56 Q CA . 52459 2 22 . 2 . 1 16 16 GLN CB C 13 29.8 . . . . . . . . 56 Q CB . 52459 2 23 . 2 . 1 16 16 GLN N N 15 119.8 . . . . . . . . 56 Q N . 52459 2 24 . 2 . 1 17 17 PRO C C 13 175.8 . . . . . . . . 57 P C . 52459 2 25 . 2 . 1 17 17 PRO CA C 13 62.53 . . . . . . . . 57 P CA . 52459 2 26 . 2 . 1 17 17 PRO CB C 13 34.29 . . . . . . . . 57 P CB . 52459 2 27 . 2 . 1 17 17 PRO CG C 13 24.66 . . . . . . . . 57 P CG . 52459 2 28 . 2 . 1 17 17 PRO CD C 13 50.35 . . . . . . . . 57 P CD . 52459 2 29 . 2 . 1 18 18 MET H H 1 8.487 . . . . . . . . 58 M HN . 52459 2 30 . 2 . 1 18 18 MET HA H 1 4.454 . . . . . . . . 58 M HA . 52459 2 31 . 2 . 1 18 18 MET C C 13 176 . . . . . . . . 58 M C . 52459 2 32 . 2 . 1 18 18 MET CA C 13 55.64 . . . . . . . . 58 M CA . 52459 2 33 . 2 . 1 18 18 MET CB C 13 33.53 . . . . . . . . 58 M CB . 52459 2 34 . 2 . 1 18 18 MET CG C 13 32.02 . . . . . . . . 58 M CG . 52459 2 35 . 2 . 1 18 18 MET N N 15 121.2 . . . . . . . . 58 M N . 52459 2 36 . 2 . 1 19 19 GLU H H 1 8.597 . . . . . . . . 59 E HN . 52459 2 37 . 2 . 1 19 19 GLU HA H 1 4.357 . . . . . . . . 59 E HA . 52459 2 38 . 2 . 1 19 19 GLU HB2 H 1 1.951 . . . . . . . . 59 E HB2 . 52459 2 39 . 2 . 1 19 19 GLU HB3 H 1 1.931 . . . . . . . . 59 E HB3 . 52459 2 40 . 2 . 1 19 19 GLU HG2 H 1 2.258 . . . . . . . . 59 E HG2 . 52459 2 41 . 2 . 1 19 19 GLU HG3 H 1 2.246 . . . . . . . . 59 E HG3 . 52459 2 42 . 2 . 1 19 19 GLU C C 13 176 . . . . . . . . 59 E C . 52459 2 43 . 2 . 1 19 19 GLU CA C 13 56.21 . . . . . . . . 59 E CA . 52459 2 44 . 2 . 1 19 19 GLU CB C 13 30.32 . . . . . . . . 59 E CB . 52459 2 45 . 2 . 1 19 19 GLU N N 15 123.6 . . . . . . . . 59 E N . 52459 2 stop_ save_