################################### # 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 27485 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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' . . . 27485 1 2 '2D 1H-1H NOESY' . . . 27485 1 3 '2D 1H-15N HSQC' . . . 27485 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 $CcpNmr_Analysis . . 27485 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 GLY HA2 H 1 3.935 0.002 . 2 . . . . . 1 GLY HA2 . 27485 1 2 . 1 1 1 1 GLY HA3 H 1 3.935 0.002 . 2 . . . . . 1 GLY HA3 . 27485 1 3 . 1 1 2 2 CYS H H 1 8.990 0.000 . 1 . . . . . 2 CYS H . 27485 1 4 . 1 1 2 2 CYS HA H 1 4.556 0.002 . 1 . . . . . 2 CYS HA . 27485 1 5 . 1 1 2 2 CYS HB2 H 1 3.238 0.002 . 2 . . . . . 2 CYS HB2 . 27485 1 6 . 1 1 2 2 CYS HB3 H 1 2.640 0.002 . 2 . . . . . 2 CYS HB3 . 27485 1 7 . 1 1 2 2 CYS N N 15 120.057 0.000 . 1 . . . . . 2 CYS N . 27485 1 8 . 1 1 3 3 CYS H H 1 8.671 0.002 . 1 . . . . . 3 CYS H . 27485 1 9 . 1 1 3 3 CYS HA H 1 4.478 0.002 . 1 . . . . . 3 CYS HA . 27485 1 10 . 1 1 3 3 CYS HB2 H 1 3.347 0.005 . 2 . . . . . 3 CYS HB2 . 27485 1 11 . 1 1 3 3 CYS HB3 H 1 2.786 0.002 . 2 . . . . . 3 CYS HB3 . 27485 1 12 . 1 1 3 3 CYS N N 15 112.027 0.000 . 1 . . . . . 3 CYS N . 27485 1 13 . 1 1 4 4 SER H H 1 7.832 0.002 . 1 . . . . . 4 SER H . 27485 1 14 . 1 1 4 4 SER HA H 1 4.485 0.002 . 1 . . . . . 4 SER HA . 27485 1 15 . 1 1 4 4 SER HB2 H 1 3.792 0.008 . 2 . . . . . 4 SER HB2 . 27485 1 16 . 1 1 4 4 SER HB3 H 1 3.792 0.008 . 2 . . . . . 4 SER HB3 . 27485 1 17 . 1 1 4 4 SER N N 15 114.215 0.000 . 1 . . . . . 4 SER N . 27485 1 18 . 1 1 5 5 HIS H H 1 8.170 0.003 . 1 . . . . . 5 HIS H . 27485 1 19 . 1 1 5 5 HIS HA H 1 5.282 0.002 . 1 . . . . . 5 HIS HA . 27485 1 20 . 1 1 5 5 HIS HB2 H 1 3.345 0.001 . 2 . . . . . 5 HIS HB2 . 27485 1 21 . 1 1 5 5 HIS HB3 H 1 3.345 0.001 . 2 . . . . . 5 HIS HB3 . 27485 1 22 . 1 1 5 5 HIS HD2 H 1 7.424 0.001 . 1 . . . . . 5 HIS HD2 . 27485 1 23 . 1 1 5 5 HIS HE1 H 1 8.655 0.000 . 1 . . . . . 5 HIS HE1 . 27485 1 24 . 1 1 5 5 HIS N N 15 120.496 0.000 . 1 . . . . . 5 HIS N . 27485 1 25 . 1 1 6 6 PRO HA H 1 4.458 0.001 . 1 . . . . . 6 PRO HA . 27485 1 26 . 1 1 6 6 PRO HB2 H 1 2.414 0.002 . 2 . . . . . 6 PRO HB2 . 27485 1 27 . 1 1 6 6 PRO HB3 H 1 2.187 0.000 . 2 . . . . . 6 PRO HB3 . 27485 1 28 . 1 1 6 6 PRO HG2 H 1 2.029 0.002 . 2 . . . . . 6 PRO HG2 . 27485 1 29 . 1 1 6 6 PRO HG3 H 1 1.989 0.005 . 2 . . . . . 6 PRO HG3 . 27485 1 30 . 1 1 6 6 PRO HD2 H 1 4.011 0.010 . 2 . . . . . 6 PRO HD2 . 27485 1 31 . 1 1 6 6 PRO HD3 H 1 4.013 0.011 . 2 . . . . . 6 PRO HD3 . 27485 1 32 . 1 1 7 7 ALA H H 1 8.534 0.004 . 1 . . . . . 7 ALA H . 27485 1 33 . 1 1 7 7 ALA HA H 1 4.169 0.003 . 1 . . . . . 7 ALA HA . 27485 1 34 . 1 1 7 7 ALA HB1 H 1 1.398 0.001 . 1 . . . . . 7 ALA QB . 27485 1 35 . 1 1 7 7 ALA HB2 H 1 1.398 0.001 . 1 . . . . . 7 ALA QB . 27485 1 36 . 1 1 7 7 ALA HB3 H 1 1.398 0.001 . 1 . . . . . 7 ALA QB . 27485 1 37 . 1 1 7 7 ALA N N 15 116.821 0.000 . 1 . . . . . 7 ALA N . 27485 1 38 . 1 1 8 8 CYS H H 1 7.968 0.001 . 1 . . . . . 8 CYS H . 27485 1 39 . 1 1 8 8 CYS HA H 1 4.691 0.003 . 1 . . . . . 8 CYS HA . 27485 1 40 . 1 1 8 8 CYS HB2 H 1 4.132 0.007 . 2 . . . . . 8 CYS HB2 . 27485 1 41 . 1 1 8 8 CYS HB3 H 1 3.334 0.007 . 2 . . . . . 8 CYS HB3 . 27485 1 42 . 1 1 8 8 CYS N N 15 115.914 0.000 . 1 . . . . . 8 CYS N . 27485 1 43 . 1 1 9 9 SER H H 1 8.939 0.001 . 1 . . . . . 9 SER H . 27485 1 44 . 1 1 9 9 SER HA H 1 4.172 0.003 . 1 . . . . . 9 SER HA . 27485 1 45 . 1 1 9 9 SER HB2 H 1 3.995 0.001 . 2 . . . . . 9 SER HB2 . 27485 1 46 . 1 1 9 9 SER HB3 H 1 3.995 0.001 . 2 . . . . . 9 SER HB3 . 27485 1 47 . 1 1 9 9 SER N N 15 119.355 0.000 . 1 . . . . . 9 SER N . 27485 1 48 . 1 1 10 10 VAL H H 1 7.906 0.001 . 1 . . . . . 10 VAL H . 27485 1 49 . 1 1 10 10 VAL HA H 1 4.002 0.002 . 1 . . . . . 10 VAL HA . 27485 1 50 . 1 1 10 10 VAL HB H 1 2.220 0.003 . 1 . . . . . 10 VAL HB . 27485 1 51 . 1 1 10 10 VAL HG11 H 1 1.022 0.002 . 2 . . . . . 10 VAL QG1 . 27485 1 52 . 1 1 10 10 VAL HG12 H 1 1.022 0.002 . 2 . . . . . 10 VAL QG1 . 27485 1 53 . 1 1 10 10 VAL HG13 H 1 1.022 0.002 . 2 . . . . . 10 VAL QG1 . 27485 1 54 . 1 1 10 10 VAL HG21 H 1 0.948 0.008 . 2 . . . . . 10 VAL QG2 . 27485 1 55 . 1 1 10 10 VAL HG22 H 1 0.948 0.008 . 2 . . . . . 10 VAL QG2 . 27485 1 56 . 1 1 10 10 VAL HG23 H 1 0.948 0.008 . 2 . . . . . 10 VAL QG2 . 27485 1 57 . 1 1 10 10 VAL N N 15 119.572 0.000 . 1 . . . . . 10 VAL N . 27485 1 58 . 1 1 11 11 ASN H H 1 7.331 0.004 . 1 . . . . . 11 ASN H . 27485 1 59 . 1 1 11 11 ASN HA H 1 4.910 0.012 . 1 . . . . . 11 ASN HA . 27485 1 60 . 1 1 11 11 ASN HB2 H 1 2.755 0.011 . 2 . . . . . 11 ASN HB2 . 27485 1 61 . 1 1 11 11 ASN HB3 H 1 2.750 0.010 . 2 . . . . . 11 ASN HB3 . 27485 1 62 . 1 1 11 11 ASN HD21 H 1 7.609 0.004 . 2 . . . . . 11 ASN HD21 . 27485 1 63 . 1 1 11 11 ASN HD22 H 1 6.919 0.002 . 2 . . . . . 11 ASN HD22 . 27485 1 64 . 1 1 11 11 ASN N N 15 116.635 0.000 . 1 . . . . . 11 ASN N . 27485 1 65 . 1 1 11 11 ASN ND2 N 15 112.956 0.002 . 1 . . . . . 11 ASN ND2 . 27485 1 66 . 1 1 12 12 HIS H H 1 7.926 0.004 . 1 . . . . . 12 HIS H . 27485 1 67 . 1 1 12 12 HIS HA H 1 4.921 0.013 . 1 . . . . . 12 HIS HA . 27485 1 68 . 1 1 12 12 HIS HB2 H 1 3.467 0.005 . 2 . . . . . 12 HIS HB2 . 27485 1 69 . 1 1 12 12 HIS HB3 H 1 2.927 0.007 . 2 . . . . . 12 HIS HB3 . 27485 1 70 . 1 1 12 12 HIS HD2 H 1 7.501 0.001 . 1 . . . . . 12 HIS HD2 . 27485 1 71 . 1 1 12 12 HIS HE1 H 1 8.720 0.000 . 1 . . . . . 12 HIS HE1 . 27485 1 72 . 1 1 12 12 HIS N N 15 119.902 0.000 . 1 . . . . . 12 HIS N . 27485 1 73 . 1 1 13 13 ALA H H 1 8.509 0.002 . 1 . . . . . 13 ALA H . 27485 1 74 . 1 1 13 13 ALA HA H 1 4.144 0.001 . 1 . . . . . 13 ALA HA . 27485 1 75 . 1 1 13 13 ALA HB1 H 1 1.436 0.002 . 1 . . . . . 13 ALA QB . 27485 1 76 . 1 1 13 13 ALA HB2 H 1 1.436 0.002 . 1 . . . . . 13 ALA QB . 27485 1 77 . 1 1 13 13 ALA HB3 H 1 1.436 0.002 . 1 . . . . . 13 ALA QB . 27485 1 78 . 1 1 13 13 ALA N N 15 124.158 0.000 . 1 . . . . . 13 ALA N . 27485 1 79 . 1 1 14 14 GLU H H 1 8.547 0.003 . 1 . . . . . 14 GLU H . 27485 1 80 . 1 1 14 14 GLU HA H 1 4.167 0.001 . 1 . . . . . 14 GLU HA . 27485 1 81 . 1 1 14 14 GLU HB2 H 1 2.118 0.004 . 2 . . . . . 14 GLU HB2 . 27485 1 82 . 1 1 14 14 GLU HB3 H 1 2.118 0.004 . 2 . . . . . 14 GLU HB3 . 27485 1 83 . 1 1 14 14 GLU HG2 H 1 2.545 0.007 . 2 . . . . . 14 GLU HG2 . 27485 1 84 . 1 1 14 14 GLU HG3 H 1 2.491 0.004 . 2 . . . . . 14 GLU HG3 . 27485 1 85 . 1 1 14 14 GLU N N 15 116.844 0.000 . 1 . . . . . 14 GLU N . 27485 1 86 . 1 1 15 15 LEU H H 1 7.826 0.001 . 1 . . . . . 15 LEU H . 27485 1 87 . 1 1 15 15 LEU HA H 1 4.287 0.002 . 1 . . . . . 15 LEU HA . 27485 1 88 . 1 1 15 15 LEU HB2 H 1 1.882 0.003 . 2 . . . . . 15 LEU HB2 . 27485 1 89 . 1 1 15 15 LEU HB3 H 1 1.734 0.004 . 2 . . . . . 15 LEU HB3 . 27485 1 90 . 1 1 15 15 LEU HG H 1 1.540 0.004 . 1 . . . . . 15 LEU HG . 27485 1 91 . 1 1 15 15 LEU HD11 H 1 0.930 0.001 . 2 . . . . . 15 LEU QD1 . 27485 1 92 . 1 1 15 15 LEU HD12 H 1 0.930 0.001 . 2 . . . . . 15 LEU QD1 . 27485 1 93 . 1 1 15 15 LEU HD13 H 1 0.930 0.001 . 2 . . . . . 15 LEU QD1 . 27485 1 94 . 1 1 15 15 LEU HD21 H 1 0.817 0.001 . 2 . . . . . 15 LEU QD2 . 27485 1 95 . 1 1 15 15 LEU HD22 H 1 0.817 0.001 . 2 . . . . . 15 LEU QD2 . 27485 1 96 . 1 1 15 15 LEU HD23 H 1 0.817 0.001 . 2 . . . . . 15 LEU QD2 . 27485 1 97 . 1 1 15 15 LEU N N 15 120.080 0.000 . 1 . . . . . 15 LEU N . 27485 1 98 . 1 1 16 16 CYS H H 1 8.061 0.002 . 1 . . . . . 16 CYS H . 27485 1 99 . 1 1 16 16 CYS HA H 1 4.838 0.008 . 1 . . . . . 16 CYS HA . 27485 1 100 . 1 1 16 16 CYS HB2 H 1 3.408 0.005 . 2 . . . . . 16 CYS HB2 . 27485 1 101 . 1 1 16 16 CYS HB3 H 1 2.726 0.005 . 2 . . . . . 16 CYS HB3 . 27485 1 102 . 1 1 16 16 CYS N N 15 115.557 0.000 . 1 . . . . . 16 CYS N . 27485 1 103 . 1 1 17 17 NH2 HN1 H 1 7.507 0.001 . 2 . . . . . 17 NH2 H1 . 27485 1 104 . 1 1 17 17 NH2 HN2 H 1 7.418 0.001 . 2 . . . . . 17 NH2 H2 . 27485 1 stop_ save_