################################### # 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 20001 _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-1H TOCSY' . . . 20001 1 2 '2D 1H-1H NOESY' . . . 20001 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 . . 20001 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.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 TYR HD1 H 1 7.607 0.003 . 1 . . . . . 1 Y HD# . 20001 1 2 . 1 1 1 1 TYR HD2 H 1 7.607 0.003 . 1 . . . . . 1 Y HD# . 20001 1 3 . 1 1 1 1 TYR HE1 H 1 6.934 0.004 . 1 . . . . . 1 Y HE# . 20001 1 4 . 1 1 1 1 TYR HE2 H 1 6.934 0.004 . 1 . . . . . 1 Y HE# . 20001 1 5 . 1 1 3 3 SER H H 1 8.324 0.001 . 1 . . . . . 3 S HN . 20001 1 6 . 1 1 3 3 SER HA H 1 4.706 0.002 . 1 . . . . . 3 S HA . 20001 1 7 . 1 1 3 3 SER HB2 H 1 3.896 0.002 . 2 . . . . . 3 S HB1 . 20001 1 8 . 1 1 3 3 SER HB3 H 1 3.847 0.003 . 2 . . . . . 3 S HB2 . 20001 1 9 . 1 1 4 4 PRO HA H 1 4.484 0.002 . 1 . . . . . 4 P HA . 20001 1 10 . 1 1 4 4 PRO HB2 H 1 2.282 0.004 . 2 . . . . . 4 P HB1 . 20001 1 11 . 1 1 4 4 PRO HB3 H 1 2.028 0.008 . 2 . . . . . 4 P HB2 . 20001 1 12 . 1 1 4 4 PRO HD2 H 1 3.862 0.004 . 2 . . . . . 4 P HD1 . 20001 1 13 . 1 1 4 4 PRO HD3 H 1 3.736 0.005 . 2 . . . . . 4 P HD2 . 20001 1 14 . 1 1 4 4 PRO HG2 H 1 2.037 0.005 . 2 . . . . . 4 P HG1 . 20001 1 15 . 1 1 4 4 PRO HG3 H 1 1.903 0.008 . 2 . . . . . 4 P HG2 . 20001 1 16 . 1 1 5 5 LYS H H 1 8.532 0.004 . 1 . . . . . 5 K HN . 20001 1 17 . 1 1 5 5 LYS HA H 1 4.413 0.003 . 1 . . . . . 5 K HA . 20001 1 18 . 1 1 5 5 LYS HB2 H 1 1.876 0.005 . 2 . . . . . 5 K HB1 . 20001 1 19 . 1 1 5 5 LYS HB3 H 1 1.788 0.007 . 2 . . . . . 5 K HB2 . 20001 1 20 . 1 1 5 5 LYS HD2 H 1 1.691 0.006 . 2 . . . . . 5 K HD# . 20001 1 21 . 1 1 5 5 LYS HD3 H 1 1.691 0.006 . 2 . . . . . 5 K HD# . 20001 1 22 . 1 1 5 5 LYS HE2 H 1 2.987 0.007 . 2 . . . . . 5 K HE# . 20001 1 23 . 1 1 5 5 LYS HE3 H 1 2.987 0.007 . 2 . . . . . 5 K HE# . 20001 1 24 . 1 1 5 5 LYS HG2 H 1 1.468 0.004 . 2 . . . . . 5 K HG1 . 20001 1 25 . 1 1 5 5 LYS HG3 H 1 1.399 0.004 . 2 . . . . . 5 K HG2 . 20001 1 26 . 1 1 6 6 CYS H H 1 8.312 0.005 . 1 . . . . . 6 C HN . 20001 1 27 . 1 1 6 6 CYS HA H 1 5.430 0.003 . 1 . . . . . 6 C HA . 20001 1 28 . 1 1 6 6 CYS HB2 H 1 3.065 0.006 . 2 . . . . . 6 C HB1 . 20001 1 29 . 1 1 6 6 CYS HB3 H 1 2.725 0.001 . 2 . . . . . 6 C HB2 . 20001 1 30 . 1 1 7 7 PHE H H 1 8.798 0.004 . 1 . . . . . 7 F HN . 20001 1 31 . 1 1 7 7 PHE HA H 1 4.616 0.003 . 1 . . . . . 7 F HA . 20001 1 32 . 1 1 7 7 PHE HB2 H 1 2.930 0.005 . 2 . . . . . 7 F HB# . 20001 1 33 . 1 1 7 7 PHE HB3 H 1 2.930 0.005 . 2 . . . . . 7 F HB# . 20001 1 34 . 1 1 7 7 PHE HD1 H 1 6.974 0.006 . 1 . . . . . 7 F HD# . 20001 1 35 . 1 1 7 7 PHE HD2 H 1 6.974 0.006 . 1 . . . . . 7 F HD# . 20001 1 36 . 1 1 7 7 PHE HE1 H 1 7.146 0.002 . 1 . . . . . 7 F HE# . 20001 1 37 . 1 1 7 7 PHE HE2 H 1 7.146 0.002 . 1 . . . . . 7 F HE# . 20001 1 38 . 1 1 8 8 ARG H H 1 8.131 0.004 . 1 . . . . . 8 R HN . 20001 1 39 . 1 1 8 8 ARG HA H 1 4.868 0.002 . 1 . . . . . 8 R HA . 20001 1 40 . 1 1 8 8 ARG HB2 H 1 1.622 0.006 . 2 . . . . . 8 R HB1 . 20001 1 41 . 1 1 8 8 ARG HB3 H 1 1.511 0.006 . 2 . . . . . 8 R HB2 . 20001 1 42 . 1 1 8 8 ARG HD2 H 1 3.111 0.004 . 2 . . . . . 8 R HD1 . 20001 1 43 . 1 1 8 8 ARG HD3 H 1 3.091 0.006 . 2 . . . . . 8 R HD2 . 20001 1 44 . 1 1 8 8 ARG HG2 H 1 1.514 0.003 . 2 . . . . . 8 R HG1 . 20001 1 45 . 1 1 8 8 ARG HG3 H 1 1.381 0.009 . 2 . . . . . 8 R HG2 . 20001 1 46 . 1 1 9 9 TYR H H 1 8.861 0.004 . 1 . . . . . 9 Y HN . 20001 1 47 . 1 1 9 9 TYR HA H 1 4.671 0.004 . 2 . . . . . 9 Y HA . 20001 1 48 . 1 1 9 9 TYR HB2 H 1 3.259 0.009 . 2 . . . . . 9 Y HB1 . 20001 1 49 . 1 1 9 9 TYR HB3 H 1 3.120 0.008 . 2 . . . . . 9 Y HB2 . 20001 1 50 . 1 1 9 9 TYR HD1 H 1 7.291 0.004 . 1 . . . . . 9 Y HD# . 20001 1 51 . 1 1 9 9 TYR HD2 H 1 7.291 0.004 . 1 . . . . . 9 Y HD# . 20001 1 52 . 1 1 9 9 TYR HE1 H 1 6.866 0.005 . 1 . . . . . 9 Y HE# . 20001 1 53 . 1 1 9 9 TYR HE2 H 1 6.866 0.005 . 1 . . . . . 9 Y HE# . 20001 1 54 . 1 1 10 10 PRO HA H 1 4.405 0.005 . 1 . . . . . 10 P HA . 20001 1 55 . 1 1 10 10 PRO HB2 H 1 2.460 0.005 . 2 . . . . . 10 P HB1 . 20001 1 56 . 1 1 10 10 PRO HB3 H 1 2.227 0.005 . 2 . . . . . 10 P HB2 . 20001 1 57 . 1 1 10 10 PRO HD2 H 1 4.048 0.003 . 1 . . . . . 10 P HD# . 20001 1 58 . 1 1 10 10 PRO HD3 H 1 4.048 0.003 . 1 . . . . . 10 P HD# . 20001 1 59 . 1 1 10 10 PRO HG2 H 1 2.126 0.007 . 2 . . . . . 10 P HG1 . 20001 1 60 . 1 1 10 10 PRO HG3 H 1 1.996 0.008 . 2 . . . . . 10 P HG2 . 20001 1 61 . 1 1 11 11 ASN H H 1 7.796 0.004 . 1 . . . . . 11 N HN . 20001 1 62 . 1 1 11 11 ASN HA H 1 4.586 0.002 . 1 . . . . . 11 N HA . 20001 1 63 . 1 1 11 11 ASN HB2 H 1 3.210 0.007 . 2 . . . . . 11 N HB1 . 20001 1 64 . 1 1 11 11 ASN HB3 H 1 2.876 0.004 . 2 . . . . . 11 N HB2 . 20001 1 65 . 1 1 11 11 ASN HD21 H 1 7.412 0.004 . 2 . . . . . 11 N HD21 . 20001 1 66 . 1 1 11 11 ASN HD22 H 1 6.563 0.004 . 2 . . . . . 11 N HD22 . 20001 1 67 . 1 1 12 12 GLY H H 1 8.523 0.004 . 1 . . . . . 12 G HN . 20001 1 68 . 1 1 12 12 GLY HA2 H 1 4.304 0.002 . 2 . . . . . 12 G HA1 . 20001 1 69 . 1 1 12 12 GLY HA3 H 1 3.626 0.001 . 2 . . . . . 12 G HA2 . 20001 1 70 . 1 1 13 13 VAL H H 1 7.542 0.004 . 1 . . . . . 13 V HN . 20001 1 71 . 1 1 13 13 VAL HA H 1 3.864 0.008 . 1 . . . . . 13 V HA . 20001 1 72 . 1 1 13 13 VAL HB H 1 2.146 0.005 . 1 . . . . . 13 V HB . 20001 1 73 . 1 1 13 13 VAL HG11 H 1 0.941 0.005 . 1 . . . . . 13 V HG11 . 20001 1 74 . 1 1 13 13 VAL HG12 H 1 0.941 0.005 . 1 . . . . . 13 V HG11 . 20001 1 75 . 1 1 13 13 VAL HG13 H 1 0.941 0.005 . 1 . . . . . 13 V HG11 . 20001 1 76 . 1 1 13 13 VAL HG21 H 1 0.910 0.007 . 1 . . . . . 13 V HG21 . 20001 1 77 . 1 1 13 13 VAL HG22 H 1 0.910 0.007 . 1 . . . . . 13 V HG21 . 20001 1 78 . 1 1 13 13 VAL HG23 H 1 0.910 0.007 . 1 . . . . . 13 V HG21 . 20001 1 79 . 1 1 14 14 LEU H H 1 8.413 0.004 . 1 . . . . . 14 L HN . 20001 1 80 . 1 1 14 14 LEU HA H 1 4.774 0.001 . 1 . . . . . 14 L HA . 20001 1 81 . 1 1 14 14 LEU HB2 H 1 1.707 0.007 . 2 . . . . . 14 L HB1 . 20001 1 82 . 1 1 14 14 LEU HB3 H 1 1.439 0.006 . 2 . . . . . 14 L HB2 . 20001 1 83 . 1 1 14 14 LEU HD11 H 1 0.814 0.003 . 1 . . . . . 14 L HD11 . 20001 1 84 . 1 1 14 14 LEU HD12 H 1 0.814 0.003 . 1 . . . . . 14 L HD11 . 20001 1 85 . 1 1 14 14 LEU HD13 H 1 0.814 0.003 . 1 . . . . . 14 L HD11 . 20001 1 86 . 1 1 14 14 LEU HD21 H 1 0.765 0.004 . 1 . . . . . 14 L HD21 . 20001 1 87 . 1 1 14 14 LEU HD22 H 1 0.765 0.004 . 1 . . . . . 14 L HD21 . 20001 1 88 . 1 1 14 14 LEU HD23 H 1 0.765 0.004 . 1 . . . . . 14 L HD21 . 20001 1 89 . 1 1 14 14 LEU HG H 1 1.491 0.008 . 1 . . . . . 14 L HG . 20001 1 90 . 1 1 15 15 ALA H H 1 8.929 0.004 . 1 . . . . . 15 A HN . 20001 1 91 . 1 1 15 15 ALA HA H 1 4.683 0.000 . 1 . . . . . 15 A HA . 20001 1 92 . 1 1 15 15 ALA HB1 H 1 1.253 0.003 . 1 . . . . . 15 A HB# . 20001 1 93 . 1 1 15 15 ALA HB2 H 1 1.253 0.003 . 1 . . . . . 15 A HB# . 20001 1 94 . 1 1 15 15 ALA HB3 H 1 1.253 0.003 . 1 . . . . . 15 A HB# . 20001 1 95 . 1 1 16 16 CYS H H 1 8.689 0.005 . 1 . . . . . 16 C HN . 20001 1 96 . 1 1 16 16 CYS HA H 1 5.429 0.006 . 1 . . . . . 16 C HA . 20001 1 97 . 1 1 16 16 CYS HB2 H 1 3.027 0.008 . 2 . . . . . 16 C HB# . 20001 1 98 . 1 1 16 16 CYS HB3 H 1 3.027 0.008 . 2 . . . . . 16 C HB# . 20001 1 99 . 1 1 17 17 THR H H 1 8.320 0.006 . 1 . . . . . 17 T HN . 20001 1 100 . 1 1 17 17 THR HA H 1 4.314 0.003 . 1 . . . . . 17 T HA . 20001 1 101 . 1 1 17 17 THR HB H 1 4.237 0.002 . 1 . . . . . 17 T HB . 20001 1 102 . 1 1 17 17 THR HG21 H 1 1.244 0.004 . 1 . . . . . 17 T HG21 . 20001 1 103 . 1 1 17 17 THR HG22 H 1 1.244 0.004 . 1 . . . . . 17 T HG21 . 20001 1 104 . 1 1 17 17 THR HG23 H 1 1.244 0.004 . 1 . . . . . 17 T HG21 . 20001 1 stop_ save_