################################### # 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_1H_15N_assignments_pH_4.0 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H_15N_assignments_pH_4.0 _Assigned_chem_shift_list.Entry_ID 15552 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.0 _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 'Assignments for all observed 1H and 15N resonances at pH 4.0' _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' . . . 15552 1 2 '3D 1H-15N NOESY' . . . 15552 1 3 '3D 1H-15N TOCSY' . . . 15552 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 $SPARKY . . 15552 1 2 $NMRPipe . . 15552 1 3 $Omega_Spectrometer_Operating_Software . . 15552 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 3 3 LYS H H 1 8.461 0.002 . 1 . . . . 716 K HN . 15552 1 2 . 1 1 3 3 LYS HA H 1 4.294 0.003 . 1 . . . . 716 K HA . 15552 1 3 . 1 1 3 3 LYS HB2 H 1 1.769 0.004 . 2 . . . . 716 K QB . 15552 1 4 . 1 1 3 3 LYS HB3 H 1 1.769 0.004 . 2 . . . . 716 K QB . 15552 1 5 . 1 1 3 3 LYS HG2 H 1 1.483 0.000 . 2 . . . . 716 K HG2 . 15552 1 6 . 1 1 3 3 LYS HG3 H 1 1.430 0.000 . 2 . . . . 716 K HG3 . 15552 1 7 . 1 1 3 3 LYS N N 15 122.187 0.003 . 1 . . . . 716 K N . 15552 1 8 . 1 1 4 4 LEU H H 1 8.254 0.002 . 1 . . . . 717 L HN . 15552 1 9 . 1 1 4 4 LEU HA H 1 4.385 0.000 . 1 . . . . 717 L HA . 15552 1 10 . 1 1 4 4 LEU HB2 H 1 1.586 0.000 . 2 . . . . 717 L QB . 15552 1 11 . 1 1 4 4 LEU HB3 H 1 1.586 0.000 . 2 . . . . 717 L QB . 15552 1 12 . 1 1 4 4 LEU HD11 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 13 . 1 1 4 4 LEU HD12 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 14 . 1 1 4 4 LEU HD13 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 15 . 1 1 4 4 LEU HD21 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 16 . 1 1 4 4 LEU HD22 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 17 . 1 1 4 4 LEU HD23 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 18 . 1 1 4 4 LEU N N 15 124.460 0.002 . 1 . . . . 717 L N . 15552 1 19 . 1 1 5 5 LEU H H 1 8.290 0.000 . 1 . . . . 718 L HN . 15552 1 20 . 1 1 5 5 LEU HA H 1 4.384 0.015 . 1 . . . . 718 L HA . 15552 1 21 . 1 1 5 5 LEU HB2 H 1 1.572 0.006 . 2 . . . . 718 L QB . 15552 1 22 . 1 1 5 5 LEU HB3 H 1 1.572 0.006 . 2 . . . . 718 L QB . 15552 1 23 . 1 1 5 5 LEU HD11 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 24 . 1 1 5 5 LEU HD12 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 25 . 1 1 5 5 LEU HD13 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 26 . 1 1 5 5 LEU HD21 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 27 . 1 1 5 5 LEU HD22 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 28 . 1 1 5 5 LEU HD23 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 29 . 1 1 5 5 LEU N N 15 124.419 0.000 . 1 . . . . 718 L N . 15552 1 30 . 1 1 6 6 ILE H H 1 8.129 0.001 . 1 . . . . 719 I HN . 15552 1 31 . 1 1 6 6 ILE HA H 1 4.258 0.000 . 1 . . . . 719 I HA . 15552 1 32 . 1 1 6 6 ILE HB H 1 1.848 0.000 . 1 . . . . 719 I HB . 15552 1 33 . 1 1 6 6 ILE HG12 H 1 1.444 0.000 . 2 . . . . 719 I HG12 . 15552 1 34 . 1 1 6 6 ILE HG13 H 1 1.163 0.000 . 1 . . . . 719 I HG13 . 15552 1 35 . 1 1 6 6 ILE HG21 H 1 0.866 0.001 . 1 . . . . 719 I HG2 . 15552 1 36 . 1 1 6 6 ILE HG22 H 1 0.866 0.001 . 1 . . . . 719 I HG2 . 15552 1 37 . 1 1 6 6 ILE HG23 H 1 0.866 0.001 . 1 . . . . 719 I HG2 . 15552 1 38 . 1 1 6 6 ILE N N 15 122.679 0.007 . 1 . . . . 719 I N . 15552 1 39 . 1 1 7 7 THR H H 1 8.309 0.001 . 1 . . . . 720 T HN . 15552 1 40 . 1 1 7 7 THR HA H 1 4.384 0.002 . 1 . . . . 720 T HA . 15552 1 41 . 1 1 7 7 THR HB H 1 4.253 0.000 . 1 . . . . 720 T HB . 15552 1 42 . 1 1 7 7 THR HG21 H 1 1.124 0.000 . 1 . . . . 720 T QG2 . 15552 1 43 . 1 1 7 7 THR HG22 H 1 1.124 0.000 . 1 . . . . 720 T QG2 . 15552 1 44 . 1 1 7 7 THR HG23 H 1 1.124 0.000 . 1 . . . . 720 T QG2 . 15552 1 45 . 1 1 7 7 THR N N 15 118.783 0.006 . 1 . . . . 720 T N . 15552 1 46 . 1 1 8 8 ILE H H 1 8.186 0.002 . 1 . . . . 721 I HN . 15552 1 47 . 1 1 8 8 ILE HA H 1 4.066 0.002 . 1 . . . . 721 I HA . 15552 1 48 . 1 1 8 8 ILE HB H 1 1.803 0.000 . 1 . . . . 721 I HB . 15552 1 49 . 1 1 8 8 ILE HG12 H 1 1.376 0.001 . 2 . . . . 721 I HG12 . 15552 1 50 . 1 1 8 8 ILE HG13 H 1 1.124 0.000 . 2 . . . . 721 I HG13 . 15552 1 51 . 1 1 8 8 ILE HG21 H 1 0.840 0.002 . 1 . . . . 721 I QG2 . 15552 1 52 . 1 1 8 8 ILE HG22 H 1 0.840 0.002 . 1 . . . . 721 I QG2 . 15552 1 53 . 1 1 8 8 ILE HG23 H 1 0.840 0.002 . 1 . . . . 721 I QG2 . 15552 1 54 . 1 1 8 8 ILE N N 15 123.092 0.002 . 1 . . . . 721 I N . 15552 1 55 . 1 1 9 9 HIS H H 1 8.560 0.002 . 1 . . . . 722 H HN . 15552 1 56 . 1 1 9 9 HIS HA H 1 4.663 0.000 . 1 . . . . 722 H HA . 15552 1 57 . 1 1 9 9 HIS HB2 H 1 3.222 0.001 . 2 . . . . 722 H HB2 . 15552 1 58 . 1 1 9 9 HIS HB3 H 1 3.163 0.001 . 2 . . . . 722 H HB3 . 15552 1 59 . 1 1 9 9 HIS N N 15 121.924 0.005 . 1 . . . . 722 H N . 15552 1 60 . 1 1 10 10 ASP H H 1 8.246 0.001 . 1 . . . . 723 D HN . 15552 1 61 . 1 1 10 10 ASP HA H 1 4.639 0.017 . 1 . . . . 723 D HA . 15552 1 62 . 1 1 10 10 ASP HB2 H 1 2.761 0.001 . 2 . . . . 723 D QB . 15552 1 63 . 1 1 10 10 ASP HB3 H 1 2.761 0.001 . 2 . . . . 723 D QB . 15552 1 64 . 1 1 10 10 ASP N N 15 120.959 0.011 . 1 . . . . 723 D N . 15552 1 65 . 1 1 11 11 ARG H H 1 8.404 0.004 . 1 . . . . 724 R HN . 15552 1 66 . 1 1 11 11 ARG HA H 1 4.208 0.002 . 1 . . . . 724 R HA . 15552 1 67 . 1 1 11 11 ARG HB2 H 1 1.913 0.007 . 2 . . . . 724 R HB2 . 15552 1 68 . 1 1 11 11 ARG HB3 H 1 1.816 0.004 . 2 . . . . 724 R HB3 . 15552 1 69 . 1 1 11 11 ARG HD2 H 1 3.181 0.001 . 2 . . . . 724 R QD . 15552 1 70 . 1 1 11 11 ARG HD3 H 1 3.181 0.001 . 2 . . . . 724 R QD . 15552 1 71 . 1 1 11 11 ARG HE H 1 7.214 0.001 . 1 . . . . 724 R HE . 15552 1 72 . 1 1 11 11 ARG HG2 H 1 1.675 0.001 . 2 . . . . 724 R QG . 15552 1 73 . 1 1 11 11 ARG HG3 H 1 1.675 0.001 . 2 . . . . 724 R QG . 15552 1 74 . 1 1 11 11 ARG N N 15 122.131 0.000 . 1 . . . . 724 R N . 15552 1 75 . 1 1 11 11 ARG NE N 15 84.522 0.000 . 1 . . . . 724 R NE . 15552 1 76 . 1 1 12 12 LYS H H 1 8.388 0.000 . 1 . . . . 725 K HN . 15552 1 77 . 1 1 12 12 LYS HA H 1 4.205 0.000 . 1 . . . . 725 K HA . 15552 1 78 . 1 1 12 12 LYS HB2 H 1 1.923 0.000 . 2 . . . . 725 K HB2 . 15552 1 79 . 1 1 12 12 LYS HB3 H 1 1.812 0.005 . 2 . . . . 725 K HB3 . 15552 1 80 . 1 1 12 12 LYS HG2 H 1 1.480 0.000 . 2 . . . . 725 K HG2 . 15552 1 81 . 1 1 12 12 LYS HG3 H 1 1.397 0.000 . 2 . . . . 725 K HG3 . 15552 1 82 . 1 1 12 12 LYS N N 15 121.722 0.028 . 1 . . . . 725 K N . 15552 1 83 . 1 1 13 13 GLU H H 1 8.254 0.002 . 1 . . . . 726 E HN . 15552 1 84 . 1 1 13 13 GLU HA H 1 4.192 0.004 . 1 . . . . 726 E HA . 15552 1 85 . 1 1 13 13 GLU HB2 H 1 1.971 0.004 . 2 . . . . 726 E QB . 15552 1 86 . 1 1 13 13 GLU HB3 H 1 1.971 0.004 . 2 . . . . 726 E QB . 15552 1 87 . 1 1 13 13 GLU HG2 H 1 2.280 0.005 . 2 . . . . 726 E HG2 . 15552 1 88 . 1 1 13 13 GLU HG3 H 1 2.204 0.003 . 2 . . . . 726 E HG3 . 15552 1 89 . 1 1 13 13 GLU N N 15 120.492 0.004 . 1 . . . . 726 E N . 15552 1 90 . 1 1 14 14 PHE H H 1 8.171 0.001 . 1 . . . . 727 F HN . 15552 1 91 . 1 1 14 14 PHE HA H 1 4.507 0.002 . 1 . . . . 727 F HA . 15552 1 92 . 1 1 14 14 PHE HB2 H 1 3.163 0.010 . 2 . . . . 727 F HB2 . 15552 1 93 . 1 1 14 14 PHE HB3 H 1 3.081 0.002 . 2 . . . . 727 F HB3 . 15552 1 94 . 1 1 14 14 PHE HD1 H 1 7.225 0.000 . 3 . . . . 727 F QD . 15552 1 95 . 1 1 14 14 PHE HD2 H 1 7.225 0.000 . 3 . . . . 727 F QD . 15552 1 96 . 1 1 14 14 PHE HE1 H 1 7.329 0.000 . 3 . . . . 727 F QE . 15552 1 97 . 1 1 14 14 PHE HE2 H 1 7.329 0.000 . 3 . . . . 727 F QE . 15552 1 98 . 1 1 14 14 PHE N N 15 120.559 0.008 . 1 . . . . 727 F N . 15552 1 99 . 1 1 15 15 ALA H H 1 8.120 0.002 . 1 . . . . 728 A HN . 15552 1 100 . 1 1 15 15 ALA HA H 1 4.203 0.000 . 1 . . . . 728 A HA . 15552 1 101 . 1 1 15 15 ALA HB1 H 1 1.411 0.000 . 1 . . . . 728 A QB . 15552 1 102 . 1 1 15 15 ALA HB2 H 1 1.411 0.000 . 1 . . . . 728 A QB . 15552 1 103 . 1 1 15 15 ALA HB3 H 1 1.411 0.000 . 1 . . . . 728 A QB . 15552 1 104 . 1 1 15 15 ALA N N 15 123.540 0.003 . 1 . . . . 728 A N . 15552 1 105 . 1 1 16 16 LYS H H 1 7.946 0.003 . 1 . . . . 729 K HN . 15552 1 106 . 1 1 16 16 LYS HA H 1 4.164 0.022 . 1 . . . . 729 K HA . 15552 1 107 . 1 1 16 16 LYS HB2 H 1 1.766 0.001 . 2 . . . . 729 K QB . 15552 1 108 . 1 1 16 16 LYS HB3 H 1 1.766 0.001 . 2 . . . . 729 K QB . 15552 1 109 . 1 1 16 16 LYS HG2 H 1 1.410 0.003 . 2 . . . . 729 K QG . 15552 1 110 . 1 1 16 16 LYS HG3 H 1 1.410 0.003 . 2 . . . . 729 K QG . 15552 1 111 . 1 1 16 16 LYS N N 15 119.392 0.014 . 1 . . . . 729 K N . 15552 1 112 . 1 1 17 17 PHE H H 1 8.044 0.002 . 1 . . . . 730 F HN . 15552 1 113 . 1 1 17 17 PHE HA H 1 4.486 0.006 . 1 . . . . 730 F HA . 15552 1 114 . 1 1 17 17 PHE HB2 H 1 3.135 0.007 . 2 . . . . 730 F QB . 15552 1 115 . 1 1 17 17 PHE HB3 H 1 3.135 0.007 . 2 . . . . 730 F QB . 15552 1 116 . 1 1 17 17 PHE HD1 H 1 7.212 0.001 . 3 . . . . 730 F QD . 15552 1 117 . 1 1 17 17 PHE HD2 H 1 7.212 0.001 . 3 . . . . 730 F QD . 15552 1 118 . 1 1 17 17 PHE HE1 H 1 7.316 0.006 . 3 . . . . 730 F QE . 15552 1 119 . 1 1 17 17 PHE HE2 H 1 7.316 0.006 . 3 . . . . 730 F QE . 15552 1 120 . 1 1 17 17 PHE N N 15 120.319 0.011 . 1 . . . . 730 F N . 15552 1 121 . 1 1 18 18 GLU H H 1 8.224 0.001 . 1 . . . . 731 E HN . 15552 1 122 . 1 1 18 18 GLU HA H 1 4.059 0.002 . 1 . . . . 731 E HA . 15552 1 123 . 1 1 18 18 GLU HB2 H 1 1.970 0.002 . 2 . . . . 731 E QB . 15552 1 124 . 1 1 18 18 GLU HB3 H 1 1.970 0.002 . 2 . . . . 731 E QB . 15552 1 125 . 1 1 18 18 GLU HG2 H 1 2.239 0.004 . 2 . . . . 731 E QG . 15552 1 126 . 1 1 18 18 GLU HG3 H 1 2.239 0.004 . 2 . . . . 731 E QG . 15552 1 127 . 1 1 18 18 GLU N N 15 120.385 0.010 . 1 . . . . 731 E N . 15552 1 128 . 1 1 19 19 GLU H H 1 8.167 0.001 . 1 . . . . 732 E HN . 15552 1 129 . 1 1 19 19 GLU HA H 1 4.158 0.000 . 1 . . . . 732 E HA . 15552 1 130 . 1 1 19 19 GLU HB2 H 1 2.083 0.000 . 2 . . . . 732 E QB . 15552 1 131 . 1 1 19 19 GLU HB3 H 1 2.083 0.000 . 2 . . . . 732 E QB . 15552 1 132 . 1 1 19 19 GLU HG2 H 1 2.416 0.000 . 2 . . . . 732 E QG . 15552 1 133 . 1 1 19 19 GLU HG3 H 1 2.416 0.000 . 2 . . . . 732 E QG . 15552 1 134 . 1 1 19 19 GLU N N 15 120.862 0.000 . 1 . . . . 732 E N . 15552 1 135 . 1 1 20 20 GLU H H 1 8.202 0.002 . 1 . . . . 733 E HN . 15552 1 136 . 1 1 20 20 GLU HA H 1 4.143 0.000 . 1 . . . . 733 E HA . 15552 1 137 . 1 1 20 20 GLU HB2 H 1 2.068 0.003 . 2 . . . . 733 E QB . 15552 1 138 . 1 1 20 20 GLU HB3 H 1 2.068 0.003 . 2 . . . . 733 E QB . 15552 1 139 . 1 1 20 20 GLU HG2 H 1 2.444 0.003 . 2 . . . . 733 E HG2 . 15552 1 140 . 1 1 20 20 GLU HG3 H 1 2.384 0.004 . 2 . . . . 733 E HG3 . 15552 1 141 . 1 1 20 20 GLU N N 15 120.265 0.037 . 1 . . . . 733 E N . 15552 1 142 . 1 1 21 21 ARG H H 1 8.073 0.001 . 1 . . . . 734 R HN . 15552 1 143 . 1 1 21 21 ARG HA H 1 4.121 0.004 . 1 . . . . 734 R HA . 15552 1 144 . 1 1 21 21 ARG HB2 H 1 1.774 0.007 . 2 . . . . 734 R HB2 . 15552 1 145 . 1 1 21 21 ARG HB3 H 1 1.705 0.002 . 2 . . . . 734 R HB3 . 15552 1 146 . 1 1 21 21 ARG HD2 H 1 3.083 0.002 . 2 . . . . 734 R QD . 15552 1 147 . 1 1 21 21 ARG HD3 H 1 3.083 0.002 . 2 . . . . 734 R QD . 15552 1 148 . 1 1 21 21 ARG HE H 1 7.197 0.001 . 1 . . . . 734 R HE . 15552 1 149 . 1 1 21 21 ARG HG2 H 1 1.550 0.003 . 2 . . . . 734 R QG . 15552 1 150 . 1 1 21 21 ARG HG3 H 1 1.550 0.003 . 2 . . . . 734 R QG . 15552 1 151 . 1 1 21 21 ARG N N 15 120.541 0.012 . 1 . . . . 734 R N . 15552 1 152 . 1 1 21 21 ARG NE N 15 84.682 0.000 . 1 . . . . 734 R NE . 15552 1 153 . 1 1 22 22 ALA H H 1 7.992 0.001 . 1 . . . . 735 A HN . 15552 1 154 . 1 1 22 22 ALA HA H 1 4.214 0.004 . 1 . . . . 735 A HA . 15552 1 155 . 1 1 22 22 ALA HB1 H 1 1.423 0.001 . 1 . . . . 735 A QB . 15552 1 156 . 1 1 22 22 ALA HB2 H 1 1.423 0.001 . 1 . . . . 735 A QB . 15552 1 157 . 1 1 22 22 ALA HB3 H 1 1.423 0.001 . 1 . . . . 735 A QB . 15552 1 158 . 1 1 22 22 ALA N N 15 123.076 0.012 . 1 . . . . 735 A N . 15552 1 159 . 1 1 23 23 ARG H H 1 7.962 0.000 . 1 . . . . 736 R HN . 15552 1 160 . 1 1 23 23 ARG HA H 1 4.144 0.004 . 1 . . . . 736 R HA . 15552 1 161 . 1 1 23 23 ARG HB2 H 1 1.828 0.003 . 2 . . . . 736 R QB . 15552 1 162 . 1 1 23 23 ARG HB3 H 1 1.828 0.003 . 2 . . . . 736 R QB . 15552 1 163 . 1 1 23 23 ARG HD2 H 1 3.138 0.003 . 2 . . . . 736 R QD . 15552 1 164 . 1 1 23 23 ARG HD3 H 1 3.138 0.003 . 2 . . . . 736 R QD . 15552 1 165 . 1 1 23 23 ARG HE H 1 7.243 0.000 . 1 . . . . 736 R HE . 15552 1 166 . 1 1 23 23 ARG HG2 H 1 1.609 0.002 . 2 . . . . 736 R QG . 15552 1 167 . 1 1 23 23 ARG HG3 H 1 1.609 0.002 . 2 . . . . 736 R QG . 15552 1 168 . 1 1 23 23 ARG N N 15 119.006 0.011 . 1 . . . . 736 R N . 15552 1 169 . 1 1 23 23 ARG NE N 15 84.841 0.000 . 1 . . . . 736 R NE . 15552 1 170 . 1 1 24 24 ALA H H 1 7.985 0.001 . 1 . . . . 737 A HN . 15552 1 171 . 1 1 24 24 ALA HA H 1 4.196 0.000 . 1 . . . . 737 A HA . 15552 1 172 . 1 1 24 24 ALA HB1 H 1 1.284 0.000 . 1 . . . . 737 A QB . 15552 1 173 . 1 1 24 24 ALA HB2 H 1 1.284 0.000 . 1 . . . . 737 A QB . 15552 1 174 . 1 1 24 24 ALA HB3 H 1 1.284 0.000 . 1 . . . . 737 A QB . 15552 1 175 . 1 1 24 24 ALA N N 15 123.501 0.011 . 1 . . . . 737 A N . 15552 1 176 . 1 1 25 25 LYS H H 1 7.971 0.002 . 1 . . . . 738 K HN . 15552 1 177 . 1 1 25 25 LYS HA H 1 4.145 0.001 . 1 . . . . 738 K HA . 15552 1 178 . 1 1 25 25 LYS HB2 H 1 1.693 0.003 . 2 . . . . 738 K QB . 15552 1 179 . 1 1 25 25 LYS HB3 H 1 1.693 0.003 . 2 . . . . 738 K QB . 15552 1 180 . 1 1 25 25 LYS HG2 H 1 1.285 0.001 . 2 . . . . 738 K QG . 15552 1 181 . 1 1 25 25 LYS HG3 H 1 1.285 0.001 . 2 . . . . 738 K QG . 15552 1 182 . 1 1 25 25 LYS N N 15 119.074 0.016 . 1 . . . . 738 K N . 15552 1 183 . 1 1 26 26 TRP H H 1 7.852 0.001 . 1 . . . . 739 W HN . 15552 1 184 . 1 1 26 26 TRP HA H 1 4.680 0.004 . 1 . . . . 739 W HA . 15552 1 185 . 1 1 26 26 TRP HB2 H 1 3.309 0.002 . 2 . . . . 739 W HB2 . 15552 1 186 . 1 1 26 26 TRP HB3 H 1 3.254 0.007 . 2 . . . . 739 W HB3 . 15552 1 187 . 1 1 26 26 TRP HD1 H 1 7.220 0.004 . 1 . . . . 739 W HD1 . 15552 1 188 . 1 1 26 26 TRP HE1 H 1 10.129 0.001 . 1 . . . . 739 W HE1 . 15552 1 189 . 1 1 26 26 TRP HZ2 H 1 7.460 0.000 . 1 . . . . 739 W HZ2 . 15552 1 190 . 1 1 26 26 TRP N N 15 120.214 0.007 . 1 . . . . 739 W N . 15552 1 191 . 1 1 26 26 TRP NE1 N 15 129.424 0.005 . 1 . . . . 739 W NE1 . 15552 1 192 . 1 1 27 27 ASP H H 1 8.188 0.001 . 1 . . . . 740 D HN . 15552 1 193 . 1 1 27 27 ASP HA H 1 4.656 0.012 . 1 . . . . 740 D HA . 15552 1 194 . 1 1 27 27 ASP HB2 H 1 2.670 0.003 . 2 . . . . 740 D HB2 . 15552 1 195 . 1 1 27 27 ASP HB3 H 1 2.575 0.003 . 2 . . . . 740 D HB3 . 15552 1 196 . 1 1 27 27 ASP N N 15 121.157 0.040 . 1 . . . . 740 D N . 15552 1 197 . 1 1 28 28 THR H H 1 7.973 0.001 . 1 . . . . 741 T HN . 15552 1 198 . 1 1 28 28 THR HA H 1 4.242 0.000 . 1 . . . . 741 T HA . 15552 1 199 . 1 1 28 28 THR HB H 1 4.198 0.000 . 1 . . . . 741 T HB . 15552 1 200 . 1 1 28 28 THR HG21 H 1 1.164 0.002 . 1 . . . . 741 T QG2 . 15552 1 201 . 1 1 28 28 THR HG22 H 1 1.164 0.002 . 1 . . . . 741 T QG2 . 15552 1 202 . 1 1 28 28 THR HG23 H 1 1.164 0.002 . 1 . . . . 741 T QG2 . 15552 1 203 . 1 1 28 28 THR N N 15 113.968 0.002 . 1 . . . . 741 T N . 15552 1 204 . 1 1 29 29 ALA H H 1 8.126 0.001 . 1 . . . . 742 A HN . 15552 1 205 . 1 1 29 29 ALA HA H 1 4.220 0.003 . 1 . . . . 742 A HA . 15552 1 206 . 1 1 29 29 ALA HB1 H 1 1.367 0.002 . 1 . . . . 742 A QB . 15552 1 207 . 1 1 29 29 ALA HB2 H 1 1.367 0.002 . 1 . . . . 742 A QB . 15552 1 208 . 1 1 29 29 ALA HB3 H 1 1.367 0.002 . 1 . . . . 742 A QB . 15552 1 209 . 1 1 29 29 ALA N N 15 124.629 0.005 . 1 . . . . 742 A N . 15552 1 210 . 1 1 30 30 ASN H H 1 8.109 0.002 . 1 . . . . 743 N HN . 15552 1 211 . 1 1 30 30 ASN HA H 1 4.653 0.005 . 1 . . . . 743 N HA . 15552 1 212 . 1 1 30 30 ASN HB2 H 1 2.741 0.004 . 2 . . . . 743 N HB2 . 15552 1 213 . 1 1 30 30 ASN HB3 H 1 2.591 0.001 . 2 . . . . 743 N HB3 . 15552 1 214 . 1 1 30 30 ASN HD21 H 1 7.516 0.001 . 2 . . . . 743 N HD21 . 15552 1 215 . 1 1 30 30 ASN HD22 H 1 6.825 0.001 . 2 . . . . 743 N HD22 . 15552 1 216 . 1 1 30 30 ASN N N 15 116.115 0.003 . 1 . . . . 743 N N . 15552 1 217 . 1 1 30 30 ASN ND2 N 15 113.240 0.007 . 1 . . . . 743 N ND2 . 15552 1 218 . 1 1 31 31 ASN H H 1 8.066 0.002 . 1 . . . . 744 N HN . 15552 1 219 . 1 1 31 31 ASN HA H 1 4.915 0.002 . 1 . . . . 744 N HA . 15552 1 220 . 1 1 31 31 ASN HB2 H 1 2.876 0.001 . 2 . . . . 744 N HB2 . 15552 1 221 . 1 1 31 31 ASN HB3 H 1 2.708 0.003 . 2 . . . . 744 N HB3 . 15552 1 222 . 1 1 31 31 ASN HD21 H 1 7.659 0.003 . 2 . . . . 744 N HD21 . 15552 1 223 . 1 1 31 31 ASN HD22 H 1 6.869 0.004 . 2 . . . . 744 N HD22 . 15552 1 224 . 1 1 31 31 ASN N N 15 119.807 0.013 . 1 . . . . 744 N N . 15552 1 225 . 1 1 31 31 ASN ND2 N 15 112.789 0.003 . 1 . . . . 744 N ND2 . 15552 1 226 . 1 1 32 32 PRO HA H 1 4.375 0.004 . 1 . . . . 745 P HA . 15552 1 227 . 1 1 32 32 PRO HB2 H 1 2.270 0.000 . 2 . . . . 745 P QB . 15552 1 228 . 1 1 32 32 PRO HB3 H 1 2.270 0.000 . 2 . . . . 745 P QB . 15552 1 229 . 1 1 32 32 PRO HD2 H 1 3.722 0.000 . 2 . . . . 745 P QD . 15552 1 230 . 1 1 32 32 PRO HD3 H 1 3.722 0.000 . 2 . . . . 745 P QD . 15552 1 231 . 1 1 32 32 PRO HG2 H 1 1.956 0.000 . 2 . . . . 745 P HG2 . 15552 1 232 . 1 1 32 32 PRO HG3 H 1 1.874 0.000 . 2 . . . . 745 P HG3 . 15552 1 233 . 1 1 33 33 LEU H H 1 8.063 0.002 . 1 . . . . 746 L HN . 15552 1 234 . 1 1 33 33 LEU HA H 1 4.199 0.002 . 1 . . . . 746 L HA . 15552 1 235 . 1 1 33 33 LEU HB2 H 1 1.502 0.001 . 2 . . . . 746 L QB . 15552 1 236 . 1 1 33 33 LEU HB3 H 1 1.502 0.001 . 2 . . . . 746 L QB . 15552 1 237 . 1 1 33 33 LEU HD11 H 1 0.875 0.001 . 2 . . . . 746 L QD1 . 15552 1 238 . 1 1 33 33 LEU HD12 H 1 0.875 0.001 . 2 . . . . 746 L QD1 . 15552 1 239 . 1 1 33 33 LEU HD13 H 1 0.875 0.001 . 2 . . . . 746 L QD1 . 15552 1 240 . 1 1 33 33 LEU HD21 H 1 0.813 0.001 . 2 . . . . 746 L QD2 . 15552 1 241 . 1 1 33 33 LEU HD22 H 1 0.813 0.001 . 2 . . . . 746 L QD2 . 15552 1 242 . 1 1 33 33 LEU HD23 H 1 0.813 0.001 . 2 . . . . 746 L QD2 . 15552 1 243 . 1 1 33 33 LEU HG H 1 1.382 0.001 . 1 . . . . 746 L HG . 15552 1 244 . 1 1 33 33 LEU N N 15 119.709 0.017 . 1 . . . . 746 L N . 15552 1 245 . 1 1 34 34 TYR H H 1 7.758 0.034 . 1 . . . . 747 Y HN . 15552 1 246 . 1 1 34 34 TYR HA H 1 4.517 0.000 . 1 . . . . 747 Y HA . 15552 1 247 . 1 1 34 34 TYR HB2 H 1 3.083 0.000 . 2 . . . . 747 Y HB2 . 15552 1 248 . 1 1 34 34 TYR HB3 H 1 2.940 0.002 . 2 . . . . 747 Y HB3 . 15552 1 249 . 1 1 34 34 TYR HD1 H 1 7.058 0.007 . 3 . . . . 747 Y QD . 15552 1 250 . 1 1 34 34 TYR HD2 H 1 7.058 0.007 . 3 . . . . 747 Y QD . 15552 1 251 . 1 1 34 34 TYR N N 15 119.493 0.005 . 1 . . . . 747 Y N . 15552 1 252 . 1 1 35 35 LYS H H 1 7.922 0.004 . 1 . . . . 748 K HN . 15552 1 253 . 1 1 35 35 LYS HA H 1 4.217 0.000 . 1 . . . . 748 K HA . 15552 1 254 . 1 1 35 35 LYS HB2 H 1 1.767 0.002 . 2 . . . . 748 K HB2 . 15552 1 255 . 1 1 35 35 LYS HB3 H 1 1.681 0.001 . 2 . . . . 748 K HB3 . 15552 1 256 . 1 1 35 35 LYS HG2 H 1 1.337 0.007 . 2 . . . . 748 K QG . 15552 1 257 . 1 1 35 35 LYS HG3 H 1 1.337 0.007 . 2 . . . . 748 K QG . 15552 1 258 . 1 1 35 35 LYS N N 15 122.687 0.015 . 1 . . . . 748 K N . 15552 1 259 . 1 1 36 36 GLU H H 1 8.188 0.003 . 1 . . . . 749 E HN . 15552 1 260 . 1 1 36 36 GLU HA H 1 4.223 0.000 . 1 . . . . 749 E HA . 15552 1 261 . 1 1 36 36 GLU HB2 H 1 2.087 0.000 . 2 . . . . 749 E HB2 . 15552 1 262 . 1 1 36 36 GLU HB3 H 1 1.967 0.000 . 2 . . . . 749 E HB3 . 15552 1 263 . 1 1 36 36 GLU HG2 H 1 2.399 0.000 . 2 . . . . 749 E QG . 15552 1 264 . 1 1 36 36 GLU HG3 H 1 2.399 0.000 . 2 . . . . 749 E QG . 15552 1 265 . 1 1 36 36 GLU N N 15 121.292 0.016 . 1 . . . . 749 E N . 15552 1 266 . 1 1 37 37 ALA H H 1 8.318 0.004 . 1 . . . . 750 A HN . 15552 1 267 . 1 1 37 37 ALA HA H 1 4.361 0.000 . 1 . . . . 750 A HA . 15552 1 268 . 1 1 37 37 ALA HB1 H 1 1.418 0.001 . 1 . . . . 750 A QB . 15552 1 269 . 1 1 37 37 ALA HB2 H 1 1.418 0.001 . 1 . . . . 750 A QB . 15552 1 270 . 1 1 37 37 ALA HB3 H 1 1.418 0.001 . 1 . . . . 750 A QB . 15552 1 271 . 1 1 37 37 ALA N N 15 125.130 0.005 . 1 . . . . 750 A N . 15552 1 272 . 1 1 38 38 THR H H 1 8.064 0.005 . 1 . . . . 751 T HN . 15552 1 273 . 1 1 38 38 THR HA H 1 4.345 0.011 . 1 . . . . 751 T HA . 15552 1 274 . 1 1 38 38 THR HB H 1 4.245 0.005 . 1 . . . . 751 T HB . 15552 1 275 . 1 1 38 38 THR HG21 H 1 1.191 0.000 . 1 . . . . 751 T QG2 . 15552 1 276 . 1 1 38 38 THR HG22 H 1 1.191 0.000 . 1 . . . . 751 T QG2 . 15552 1 277 . 1 1 38 38 THR HG23 H 1 1.191 0.000 . 1 . . . . 751 T QG2 . 15552 1 278 . 1 1 38 38 THR N N 15 112.678 0.005 . 1 . . . . 751 T N . 15552 1 279 . 1 1 39 39 SER H H 1 8.253 0.005 . 1 . . . . 752 S HN . 15552 1 280 . 1 1 39 39 SER HA H 1 4.507 0.004 . 1 . . . . 752 S HA . 15552 1 281 . 1 1 39 39 SER HB2 H 1 3.852 0.005 . 2 . . . . 752 S QB . 15552 1 282 . 1 1 39 39 SER HB3 H 1 3.852 0.005 . 2 . . . . 752 S QB . 15552 1 283 . 1 1 39 39 SER N N 15 117.802 0.002 . 1 . . . . 752 S N . 15552 1 284 . 1 1 40 40 THR H H 1 8.074 0.003 . 1 . . . . 753 T HN . 15552 1 285 . 1 1 40 40 THR HA H 1 4.288 0.000 . 1 . . . . 753 T HA . 15552 1 286 . 1 1 40 40 THR HB H 1 4.143 0.001 . 1 . . . . 753 T HB . 15552 1 287 . 1 1 40 40 THR HG21 H 1 1.115 0.001 . 1 . . . . 753 T QG2 . 15552 1 288 . 1 1 40 40 THR HG22 H 1 1.115 0.001 . 1 . . . . 753 T QG2 . 15552 1 289 . 1 1 40 40 THR HG23 H 1 1.115 0.001 . 1 . . . . 753 T QG2 . 15552 1 290 . 1 1 40 40 THR N N 15 115.563 0.009 . 1 . . . . 753 T N . 15552 1 291 . 1 1 41 41 PHE H H 1 8.185 0.006 . 1 . . . . 754 F HN . 15552 1 292 . 1 1 41 41 PHE HA H 1 4.709 0.001 . 1 . . . . 754 F HA . 15552 1 293 . 1 1 41 41 PHE HB2 H 1 3.160 0.002 . 2 . . . . 754 F HB2 . 15552 1 294 . 1 1 41 41 PHE HB3 H 1 3.021 0.005 . 2 . . . . 754 F HB3 . 15552 1 295 . 1 1 41 41 PHE HD1 H 1 7.220 0.007 . 3 . . . . 754 F QD . 15552 1 296 . 1 1 41 41 PHE HD2 H 1 7.220 0.007 . 3 . . . . 754 F QD . 15552 1 297 . 1 1 41 41 PHE N N 15 122.109 0.011 . 1 . . . . 754 F N . 15552 1 298 . 1 1 42 42 THR H H 1 8.017 0.004 . 1 . . . . 755 T HN . 15552 1 299 . 1 1 42 42 THR HA H 1 4.300 0.001 . 1 . . . . 755 T HA . 15552 1 300 . 1 1 42 42 THR HB H 1 4.162 0.004 . 1 . . . . 755 T HB . 15552 1 301 . 1 1 42 42 THR HG21 H 1 1.160 0.001 . 1 . . . . 755 T QG2 . 15552 1 302 . 1 1 42 42 THR HG22 H 1 1.160 0.001 . 1 . . . . 755 T QG2 . 15552 1 303 . 1 1 42 42 THR HG23 H 1 1.160 0.001 . 1 . . . . 755 T QG2 . 15552 1 304 . 1 1 42 42 THR N N 15 115.522 0.003 . 1 . . . . 755 T N . 15552 1 305 . 1 1 43 43 ASN H H 1 8.343 0.003 . 1 . . . . 756 N HN . 15552 1 306 . 1 1 43 43 ASN HA H 1 4.712 0.002 . 1 . . . . 756 N HA . 15552 1 307 . 1 1 43 43 ASN HB2 H 1 2.818 0.002 . 2 . . . . 756 N HB2 . 15552 1 308 . 1 1 43 43 ASN HB3 H 1 2.752 0.008 . 2 . . . . 756 N HB3 . 15552 1 309 . 1 1 43 43 ASN HD21 H 1 7.582 0.000 . 2 . . . . 756 N HD21 . 15552 1 310 . 1 1 43 43 ASN HD22 H 1 6.891 0.002 . 2 . . . . 756 N HD22 . 15552 1 311 . 1 1 43 43 ASN N N 15 121.249 0.004 . 1 . . . . 756 N N . 15552 1 312 . 1 1 43 43 ASN ND2 N 15 112.656 0.013 . 1 . . . . 756 N ND2 . 15552 1 313 . 1 1 44 44 ILE H H 1 8.071 0.001 . 1 . . . . 757 I HN . 15552 1 314 . 1 1 44 44 ILE HA H 1 4.191 0.001 . 1 . . . . 757 I HA . 15552 1 315 . 1 1 44 44 ILE HB H 1 1.844 0.000 . 1 . . . . 757 I HB . 15552 1 316 . 1 1 44 44 ILE HG12 H 1 1.421 0.002 . 2 . . . . 757 I HG12 . 15552 1 317 . 1 1 44 44 ILE HG13 H 1 1.150 0.000 . 2 . . . . 757 I HG13 . 15552 1 318 . 1 1 44 44 ILE HG21 H 1 0.813 0.002 . 1 . . . . 757 I QG2 . 15552 1 319 . 1 1 44 44 ILE HG22 H 1 0.813 0.002 . 1 . . . . 757 I QG2 . 15552 1 320 . 1 1 44 44 ILE HG23 H 1 0.813 0.002 . 1 . . . . 757 I QG2 . 15552 1 321 . 1 1 44 44 ILE N N 15 121.171 0.007 . 1 . . . . 757 I N . 15552 1 322 . 1 1 45 45 THR H H 1 8.139 0.001 . 1 . . . . 758 T HN . 15552 1 323 . 1 1 45 45 THR HA H 1 4.300 0.005 . 1 . . . . 758 T HA . 15552 1 324 . 1 1 45 45 THR HB H 1 4.106 0.005 . 1 . . . . 758 T HB . 15552 1 325 . 1 1 45 45 THR HG21 H 1 1.134 0.001 . 1 . . . . 758 T QG2 . 15552 1 326 . 1 1 45 45 THR HG22 H 1 1.134 0.001 . 1 . . . . 758 T QG2 . 15552 1 327 . 1 1 45 45 THR HG23 H 1 1.134 0.001 . 1 . . . . 758 T QG2 . 15552 1 328 . 1 1 45 45 THR N N 15 118.143 0.009 . 1 . . . . 758 T N . 15552 1 329 . 1 1 46 46 TYR H H 1 8.225 0.001 . 1 . . . . 759 Y HN . 15552 1 330 . 1 1 46 46 TYR HA H 1 4.556 0.000 . 1 . . . . 759 Y HA . 15552 1 331 . 1 1 46 46 TYR HB2 H 1 2.970 0.000 . 2 . . . . 759 Y QB . 15552 1 332 . 1 1 46 46 TYR HB3 H 1 2.970 0.000 . 2 . . . . 759 Y QB . 15552 1 333 . 1 1 46 46 TYR HD1 H 1 7.103 0.000 . 3 . . . . 759 Y QD . 15552 1 334 . 1 1 46 46 TYR HD2 H 1 7.103 0.000 . 3 . . . . 759 Y QD . 15552 1 335 . 1 1 46 46 TYR N N 15 123.646 0.007 . 1 . . . . 759 Y N . 15552 1 336 . 1 1 47 47 ARG H H 1 8.221 0.001 . 1 . . . . 760 R HN . 15552 1 337 . 1 1 47 47 ARG HA H 1 4.304 0.001 . 1 . . . . 760 R HA . 15552 1 338 . 1 1 47 47 ARG HB2 H 1 1.833 0.000 . 2 . . . . 760 R QB . 15552 1 339 . 1 1 47 47 ARG HB3 H 1 1.833 0.000 . 2 . . . . 760 R QB . 15552 1 340 . 1 1 47 47 ARG HD2 H 1 3.170 0.000 . 2 . . . . 760 R QD . 15552 1 341 . 1 1 47 47 ARG HD3 H 1 3.170 0.000 . 2 . . . . 760 R QD . 15552 1 342 . 1 1 47 47 ARG HE H 1 7.140 0.001 . 1 . . . . 760 R HE . 15552 1 343 . 1 1 47 47 ARG HG2 H 1 1.674 0.006 . 2 . . . . 760 R HG2 . 15552 1 344 . 1 1 47 47 ARG HG3 H 1 1.571 0.000 . 2 . . . . 760 R HG3 . 15552 1 345 . 1 1 47 47 ARG N N 15 124.319 0.008 . 1 . . . . 760 R N . 15552 1 346 . 1 1 47 47 ARG NE N 15 84.915 0.000 . 1 . . . . 760 R NE . 15552 1 347 . 1 1 48 48 GLY H H 1 7.724 0.002 . 1 . . . . 761 G HN . 15552 1 348 . 1 1 48 48 GLY HA2 H 1 3.937 0.005 . 2 . . . . 761 G QA . 15552 1 349 . 1 1 48 48 GLY HA3 H 1 3.937 0.005 . 2 . . . . 761 G QA . 15552 1 350 . 1 1 48 48 GLY N N 15 109.689 0.011 . 1 . . . . 761 G N . 15552 1 351 . 1 1 49 49 THR H H 1 7.715 0.001 . 1 . . . . 762 T HN . 15552 1 352 . 1 1 49 49 THR HA H 1 4.247 0.000 . 1 . . . . 762 T HA . 15552 1 353 . 1 1 49 49 THR HB H 1 4.116 0.000 . 1 . . . . 762 T HB . 15552 1 354 . 1 1 49 49 THR HG21 H 1 1.193 0.000 . 1 . . . . 762 T QG2 . 15552 1 355 . 1 1 49 49 THR HG22 H 1 1.193 0.000 . 1 . . . . 762 T QG2 . 15552 1 356 . 1 1 49 49 THR HG23 H 1 1.193 0.000 . 1 . . . . 762 T QG2 . 15552 1 357 . 1 1 49 49 THR N N 15 117.597 0.003 . 1 . . . . 762 T N . 15552 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_H-N_assignments_pH_6.1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode H-N_assignments_pH_6.1 _Assigned_chem_shift_list.Entry_ID 15552 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH_6.1 _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 '1H and 15N assignments for backbone amides and asparagine and tryptophan N-H sidechains at pH 6.1' _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 4 '2D 1H-15N HSQC' . . . 15552 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 $SPARKY . . 15552 2 2 $NMRPipe . . 15552 2 3 $Omega_Spectrometer_Operating_Software . . 15552 2 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 3 3 LYS H H 1 8.459 0.000 . 1 . . . . 716 K HN . 15552 2 2 . 1 1 3 3 LYS N N 15 122.209 0.000 . 1 . . . . 716 K N . 15552 2 3 . 1 1 4 4 LEU H H 1 8.251 0.000 . 1 . . . . 717 L HN . 15552 2 4 . 1 1 4 4 LEU N N 15 124.407 0.000 . 1 . . . . 717 L N . 15552 2 5 . 1 1 5 5 LEU H H 1 8.273 0.000 . 1 . . . . 718 L HN . 15552 2 6 . 1 1 5 5 LEU N N 15 124.306 0.000 . 1 . . . . 718 L N . 15552 2 7 . 1 1 6 6 ILE H H 1 8.113 0.000 . 1 . . . . 719 I HN . 15552 2 8 . 1 1 6 6 ILE N N 15 122.547 0.000 . 1 . . . . 719 I N . 15552 2 9 . 1 1 7 7 THR H H 1 8.332 0.000 . 1 . . . . 720 T HN . 15552 2 10 . 1 1 7 7 THR N N 15 118.824 0.000 . 1 . . . . 720 T N . 15552 2 11 . 1 1 8 8 ILE H H 1 8.171 0.000 . 1 . . . . 721 I HN . 15552 2 12 . 1 1 8 8 ILE N N 15 123.006 0.000 . 1 . . . . 721 I N . 15552 2 13 . 1 1 9 9 HIS H H 1 8.415 0.000 . 1 . . . . 722 H HN . 15552 2 14 . 1 1 9 9 HIS N N 15 122.525 0.000 . 1 . . . . 722 H N . 15552 2 15 . 1 1 10 10 ASP H H 1 8.238 0.000 . 1 . . . . 723 D HN . 15552 2 16 . 1 1 10 10 ASP N N 15 121.436 0.000 . 1 . . . . 723 D N . 15552 2 17 . 1 1 11 11 ARG H H 1 8.331 0.000 . 1 . . . . 724 R HN . 15552 2 18 . 1 1 11 11 ARG N N 15 121.679 0.000 . 1 . . . . 724 R N . 15552 2 19 . 1 1 12 12 LYS H H 1 8.397 0.000 . 1 . . . . 725 K HN . 15552 2 20 . 1 1 12 12 LYS N N 15 122.074 0.000 . 1 . . . . 725 K N . 15552 2 21 . 1 1 13 13 GLU H H 1 8.340 0.000 . 1 . . . . 726 E HN . 15552 2 22 . 1 1 13 13 GLU N N 15 120.898 0.000 . 1 . . . . 726 E N . 15552 2 23 . 1 1 14 14 PHE H H 1 8.136 0.000 . 1 . . . . 727 F HN . 15552 2 24 . 1 1 14 14 PHE N N 15 120.367 0.000 . 1 . . . . 727 F N . 15552 2 25 . 1 1 15 15 ALA H H 1 8.125 0.000 . 1 . . . . 728 A HN . 15552 2 26 . 1 1 15 15 ALA N N 15 123.981 0.000 . 1 . . . . 728 A N . 15552 2 27 . 1 1 16 16 LYS H H 1 8.000 0.000 . 1 . . . . 729 K HN . 15552 2 28 . 1 1 16 16 LYS N N 15 119.710 0.000 . 1 . . . . 729 K N . 15552 2 29 . 1 1 17 17 PHE H H 1 8.073 0.000 . 1 . . . . 730 F HN . 15552 2 30 . 1 1 17 17 PHE N N 15 120.602 0.000 . 1 . . . . 730 F N . 15552 2 31 . 1 1 18 18 GLU H H 1 8.280 0.000 . 1 . . . . 731 E HN . 15552 2 32 . 1 1 18 18 GLU N N 15 121.207 0.000 . 1 . . . . 731 E N . 15552 2 33 . 1 1 19 19 GLU H H 1 8.231 0.000 . 1 . . . . 732 E HN . 15552 2 34 . 1 1 19 19 GLU N N 15 121.348 0.000 . 1 . . . . 732 E N . 15552 2 35 . 1 1 20 20 GLU H H 1 8.275 0.000 . 1 . . . . 733 E HN . 15552 2 36 . 1 1 20 20 GLU N N 15 120.852 0.000 . 1 . . . . 733 E N . 15552 2 37 . 1 1 21 21 ARG H H 1 8.114 0.000 . 1 . . . . 734 R HN . 15552 2 38 . 1 1 21 21 ARG N N 15 120.660 0.000 . 1 . . . . 734 R N . 15552 2 39 . 1 1 22 22 ALA H H 1 8.000 0.000 . 1 . . . . 735 A HN . 15552 2 40 . 1 1 22 22 ALA N N 15 122.952 0.000 . 1 . . . . 735 A N . 15552 2 41 . 1 1 23 23 ARG H H 1 7.936 0.000 . 1 . . . . 736 R HN . 15552 2 42 . 1 1 23 23 ARG N N 15 118.993 0.000 . 1 . . . . 736 R N . 15552 2 43 . 1 1 24 24 ALA H H 1 7.986 0.000 . 1 . . . . 737 A HN . 15552 2 44 . 1 1 24 24 ALA N N 15 123.462 0.000 . 1 . . . . 737 A N . 15552 2 45 . 1 1 25 25 LYS H H 1 7.942 0.000 . 1 . . . . 738 K HN . 15552 2 46 . 1 1 25 25 LYS N N 15 119.109 0.000 . 1 . . . . 738 K N . 15552 2 47 . 1 1 26 26 TRP H H 1 7.861 0.000 . 1 . . . . 739 W HN . 15552 2 48 . 1 1 26 26 TRP HE1 H 1 10.136 0.000 . 1 . . . . 739 W HE1 . 15552 2 49 . 1 1 26 26 TRP N N 15 120.417 0.000 . 1 . . . . 739 W N . 15552 2 50 . 1 1 26 26 TRP NE1 N 15 129.437 0.000 . 1 . . . . 739 W NE1 . 15552 2 51 . 1 1 27 27 ASP H H 1 8.195 0.000 . 1 . . . . 740 D HN . 15552 2 52 . 1 1 27 27 ASP N N 15 121.758 0.000 . 1 . . . . 740 D N . 15552 2 53 . 1 1 28 28 THR H H 1 7.983 0.000 . 1 . . . . 741 T HN . 15552 2 54 . 1 1 28 28 THR N N 15 114.011 0.000 . 1 . . . . 741 T N . 15552 2 55 . 1 1 29 29 ALA H H 1 8.147 0.000 . 1 . . . . 742 A HN . 15552 2 56 . 1 1 29 29 ALA N N 15 124.654 0.000 . 1 . . . . 742 A N . 15552 2 57 . 1 1 30 30 ASN H H 1 8.096 0.000 . 1 . . . . 743 N HN . 15552 2 58 . 1 1 30 30 ASN HD21 H 1 7.558 0.000 . 2 . . . . 743 N HD21 . 15552 2 59 . 1 1 30 30 ASN HD22 H 1 6.820 0.000 . 2 . . . . 743 N HD22 . 15552 2 60 . 1 1 30 30 ASN N N 15 116.044 0.000 . 1 . . . . 743 N N . 15552 2 61 . 1 1 30 30 ASN ND2 N 15 113.507 0.001 . 1 . . . . 743 N ND2 . 15552 2 62 . 1 1 31 31 ASN H H 1 8.078 0.000 . 1 . . . . 744 N HN . 15552 2 63 . 1 1 31 31 ASN HD21 H 1 7.673 0.000 . 2 . . . . 744 N HD21 . 15552 2 64 . 1 1 31 31 ASN HD22 H 1 6.888 0.000 . 2 . . . . 744 N HD22 . 15552 2 65 . 1 1 31 31 ASN N N 15 119.847 0.000 . 1 . . . . 744 N N . 15552 2 66 . 1 1 31 31 ASN ND2 N 15 112.953 0.000 . 1 . . . . 744 N ND2 . 15552 2 67 . 1 1 33 33 LEU H H 1 8.078 0.000 . 1 . . . . 746 L HN . 15552 2 68 . 1 1 33 33 LEU N N 15 119.944 0.000 . 1 . . . . 746 L N . 15552 2 69 . 1 1 34 34 TYR H H 1 7.788 0.000 . 1 . . . . 747 Y HN . 15552 2 70 . 1 1 34 34 TYR N N 15 119.698 0.000 . 1 . . . . 747 Y N . 15552 2 71 . 1 1 35 35 LYS H H 1 7.914 0.000 . 1 . . . . 748 K HN . 15552 2 72 . 1 1 35 35 LYS N N 15 123.070 0.000 . 1 . . . . 748 K N . 15552 2 73 . 1 1 36 36 GLU H H 1 8.277 0.000 . 1 . . . . 749 E HN . 15552 2 74 . 1 1 36 36 GLU N N 15 121.934 0.000 . 1 . . . . 749 E N . 15552 2 75 . 1 1 37 37 ALA H H 1 8.335 0.000 . 1 . . . . 750 A HN . 15552 2 76 . 1 1 37 37 ALA N N 15 125.173 0.000 . 1 . . . . 750 A N . 15552 2 77 . 1 1 38 38 THR H H 1 8.071 0.000 . 1 . . . . 751 T HN . 15552 2 78 . 1 1 38 38 THR N N 15 112.711 0.000 . 1 . . . . 751 T N . 15552 2 79 . 1 1 39 39 SER H H 1 8.260 0.000 . 1 . . . . 752 S HN . 15552 2 80 . 1 1 39 39 SER N N 15 117.893 0.000 . 1 . . . . 752 S N . 15552 2 81 . 1 1 40 40 THR H H 1 8.084 0.000 . 1 . . . . 753 T HN . 15552 2 82 . 1 1 40 40 THR N N 15 115.619 0.000 . 1 . . . . 753 T N . 15552 2 83 . 1 1 41 41 PHE H H 1 8.184 0.000 . 1 . . . . 754 F HN . 15552 2 84 . 1 1 41 41 PHE N N 15 122.148 0.000 . 1 . . . . 754 F N . 15552 2 85 . 1 1 42 42 THR H H 1 8.020 0.000 . 1 . . . . 755 T HN . 15552 2 86 . 1 1 42 42 THR N N 15 115.553 0.000 . 1 . . . . 755 T N . 15552 2 87 . 1 1 43 43 ASN H H 1 8.344 0.000 . 1 . . . . 756 N HN . 15552 2 88 . 1 1 43 43 ASN HD21 H 1 7.586 0.000 . 2 . . . . 756 N HD21 . 15552 2 89 . 1 1 43 43 ASN HD22 H 1 6.894 0.000 . 2 . . . . 756 N HD22 . 15552 2 90 . 1 1 43 43 ASN N N 15 121.286 0.000 . 1 . . . . 756 N N . 15552 2 91 . 1 1 43 43 ASN ND2 N 15 112.741 0.003 . 1 . . . . 756 N ND2 . 15552 2 92 . 1 1 44 44 ILE H H 1 8.071 0.000 . 1 . . . . 757 I HN . 15552 2 93 . 1 1 44 44 ILE N N 15 121.205 0.000 . 1 . . . . 757 I N . 15552 2 94 . 1 1 45 45 THR H H 1 8.138 0.000 . 1 . . . . 758 T HN . 15552 2 95 . 1 1 45 45 THR N N 15 118.192 0.000 . 1 . . . . 758 T N . 15552 2 96 . 1 1 46 46 TYR H H 1 8.226 0.000 . 1 . . . . 759 Y HN . 15552 2 97 . 1 1 46 46 TYR N N 15 123.645 0.000 . 1 . . . . 759 Y N . 15552 2 98 . 1 1 47 47 ARG H H 1 8.224 0.000 . 1 . . . . 760 R HN . 15552 2 99 . 1 1 47 47 ARG N N 15 124.322 0.000 . 1 . . . . 760 R N . 15552 2 100 . 1 1 48 48 GLY H H 1 7.728 0.000 . 1 . . . . 761 G HN . 15552 2 101 . 1 1 48 48 GLY N N 15 109.755 0.000 . 1 . . . . 761 G N . 15552 2 102 . 1 1 49 49 THR H H 1 7.672 0.000 . 1 . . . . 762 T HN . 15552 2 103 . 1 1 49 49 THR N N 15 118.302 0.000 . 1 . . . . 762 T N . 15552 2 stop_ save_