################################### # 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 50997 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name list1 _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-15N HSQC' . . . 50997 1 2 '2D 1H-13C HSQC' . . . 50997 1 3 '3D HNCACB' . . . 50997 1 4 '3D HN(CA)CO' . . . 50997 1 5 '3D H(CCO)NH' . . . 50997 1 6 '3D C(CO)NH' . . . 50997 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 . . 50997 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 3 3 GLU H H 1 8.510 0.020 . 1 . . . . . 3 GLU H . 50997 1 2 . 1 . 1 3 3 GLU C C 13 176.056 0.3 . 1 . . . . . 3 GLU C . 50997 1 3 . 1 . 1 3 3 GLU CA C 13 56.458 0.3 . 1 . . . . . 3 GLU CA . 50997 1 4 . 1 . 1 3 3 GLU CB C 13 29.456 0.3 . 1 . . . . . 3 GLU CB . 50997 1 5 . 1 . 1 3 3 GLU CG C 13 35.891 0.3 . 1 . . . . . 3 GLU CG . 50997 1 6 . 1 . 1 3 3 GLU N N 15 120.996 0.3 . 1 . . . . . 3 GLU N . 50997 1 7 . 1 . 1 4 4 ALA H H 1 8.324 0.020 . 1 . . . . . 4 ALA H . 50997 1 8 . 1 . 1 4 4 ALA HA H 1 4.054 0.020 . 1 . . . . . 4 ALA HA . 50997 1 9 . 1 . 1 4 4 ALA HB1 H 1 1.190 0.020 . 1 . . . . . 4 ALA HB . 50997 1 10 . 1 . 1 4 4 ALA HB2 H 1 1.190 0.020 . 1 . . . . . 4 ALA HB . 50997 1 11 . 1 . 1 4 4 ALA HB3 H 1 1.190 0.020 . 1 . . . . . 4 ALA HB . 50997 1 12 . 1 . 1 4 4 ALA C C 13 177.398 0.3 . 1 . . . . . 4 ALA C . 50997 1 13 . 1 . 1 4 4 ALA CA C 13 52.398 0.3 . 1 . . . . . 4 ALA CA . 50997 1 14 . 1 . 1 4 4 ALA CB C 13 18.487 0.3 . 1 . . . . . 4 ALA CB . 50997 1 15 . 1 . 1 4 4 ALA N N 15 125.450 0.3 . 1 . . . . . 4 ALA N . 50997 1 16 . 1 . 1 5 5 LYS H H 1 8.080 0.020 . 1 . . . . . 5 LYS H . 50997 1 17 . 1 . 1 5 5 LYS HA H 1 4.030 0.020 . 1 . . . . . 5 LYS HA . 50997 1 18 . 1 . 1 5 5 LYS HB2 H 1 1.624 0.020 . 1 . . . . . 5 LYS HB2 . 50997 1 19 . 1 . 1 5 5 LYS HB3 H 1 1.624 0.020 . 1 . . . . . 5 LYS HB3 . 50997 1 20 . 1 . 1 5 5 LYS HG2 H 1 1.245 0.020 . 1 . . . . . 5 LYS HG2 . 50997 1 21 . 1 . 1 5 5 LYS HG3 H 1 1.245 0.020 . 1 . . . . . 5 LYS HG3 . 50997 1 22 . 1 . 1 5 5 LYS HD2 H 1 1.506 0.020 . 1 . . . . . 5 LYS HD2 . 50997 1 23 . 1 . 1 5 5 LYS HD3 H 1 1.506 0.020 . 1 . . . . . 5 LYS HD3 . 50997 1 24 . 1 . 1 5 5 LYS HE2 H 1 2.790 0.020 . 1 . . . . . 5 LYS HE2 . 50997 1 25 . 1 . 1 5 5 LYS HE3 H 1 2.790 0.020 . 1 . . . . . 5 LYS HE3 . 50997 1 26 . 1 . 1 5 5 LYS C C 13 175.650 0.3 . 1 . . . . . 5 LYS C . 50997 1 27 . 1 . 1 5 5 LYS CA C 13 56.061 0.3 . 1 . . . . . 5 LYS CA . 50997 1 28 . 1 . 1 5 5 LYS CB C 13 32.534 0.3 . 1 . . . . . 5 LYS CB . 50997 1 29 . 1 . 1 5 5 LYS CG C 13 24.177 0.3 . 1 . . . . . 5 LYS CG . 50997 1 30 . 1 . 1 5 5 LYS CD C 13 28.693 0.3 . 1 . . . . . 5 LYS CD . 50997 1 31 . 1 . 1 5 5 LYS CE C 13 41.847 0.3 . 1 . . . . . 5 LYS CE . 50997 1 32 . 1 . 1 5 5 LYS N N 15 119.941 0.3 . 1 . . . . . 5 LYS N . 50997 1 33 . 1 . 1 6 6 ALA H H 1 7.983 0.020 . 1 . . . . . 6 ALA H . 50997 1 34 . 1 . 1 6 6 ALA HA H 1 4.086 0.020 . 1 . . . . . 6 ALA HA . 50997 1 35 . 1 . 1 6 6 ALA HB1 H 1 1.128 0.020 . 1 . . . . . 6 ALA HB . 50997 1 36 . 1 . 1 6 6 ALA HB2 H 1 1.128 0.020 . 1 . . . . . 6 ALA HB . 50997 1 37 . 1 . 1 6 6 ALA HB3 H 1 1.128 0.020 . 1 . . . . . 6 ALA HB . 50997 1 38 . 1 . 1 6 6 ALA C C 13 176.453 0.3 . 1 . . . . . 6 ALA C . 50997 1 39 . 1 . 1 6 6 ALA CA C 13 51.742 0.3 . 1 . . . . . 6 ALA CA . 50997 1 40 . 1 . 1 6 6 ALA CB C 13 19.132 0.3 . 1 . . . . . 6 ALA CB . 50997 1 41 . 1 . 1 6 6 ALA N N 15 124.278 0.3 . 1 . . . . . 6 ALA N . 50997 1 42 . 1 . 1 7 7 ARG H H 1 8.041 0.020 . 1 . . . . . 7 ARG H . 50997 1 43 . 1 . 1 7 7 ARG HA H 1 4.043 0.020 . 1 . . . . . 7 ARG HA . 50997 1 44 . 1 . 1 7 7 ARG HB2 H 1 1.446 0.020 . 1 . . . . . 7 ARG HB2 . 50997 1 45 . 1 . 1 7 7 ARG HB3 H 1 1.446 0.020 . 1 . . . . . 7 ARG HB3 . 50997 1 46 . 1 . 1 7 7 ARG HG2 H 1 1.430 0.020 . 1 . . . . . 7 ARG HG2 . 50997 1 47 . 1 . 1 7 7 ARG HG3 H 1 1.430 0.020 . 1 . . . . . 7 ARG HG3 . 50997 1 48 . 1 . 1 7 7 ARG HD2 H 1 2.952 0.020 . 1 . . . . . 7 ARG HD2 . 50997 1 49 . 1 . 1 7 7 ARG HD3 H 1 2.952 0.020 . 1 . . . . . 7 ARG HD3 . 50997 1 50 . 1 . 1 7 7 ARG C C 13 174.449 0.3 . 1 . . . . . 7 ARG C . 50997 1 51 . 1 . 1 7 7 ARG CA C 13 55.515 0.3 . 1 . . . . . 7 ARG CA . 50997 1 52 . 1 . 1 7 7 ARG CB C 13 30.774 0.3 . 1 . . . . . 7 ARG CB . 50997 1 53 . 1 . 1 7 7 ARG CG C 13 26.831 0.3 . 1 . . . . . 7 ARG CG . 50997 1 54 . 1 . 1 7 7 ARG CD C 13 43.035 0.3 . 1 . . . . . 7 ARG CD . 50997 1 55 . 1 . 1 7 7 ARG N N 15 121.231 0.3 . 1 . . . . . 7 ARG N . 50997 1 56 . 1 . 1 8 8 LEU H H 1 8.118 0.020 . 1 . . . . . 8 LEU H . 50997 1 57 . 1 . 1 8 8 LEU HA H 1 4.202 0.020 . 1 . . . . . 8 LEU HA . 50997 1 58 . 1 . 1 8 8 LEU HB2 H 1 1.028 0.020 . 2 . . . . . 8 LEU HB2 . 50997 1 59 . 1 . 1 8 8 LEU HB3 H 1 1.233 0.020 . 2 . . . . . 8 LEU HB3 . 50997 1 60 . 1 . 1 8 8 LEU HG H 1 1.233 0.020 . 1 . . . . . 8 LEU HG . 50997 1 61 . 1 . 1 8 8 LEU HD11 H 1 0.512 0.020 . 2 . . . . . 8 LEU HD1 . 50997 1 62 . 1 . 1 8 8 LEU HD12 H 1 0.512 0.020 . 2 . . . . . 8 LEU HD1 . 50997 1 63 . 1 . 1 8 8 LEU HD13 H 1 0.512 0.020 . 2 . . . . . 8 LEU HD1 . 50997 1 64 . 1 . 1 8 8 LEU HD21 H 1 0.532 0.020 . 2 . . . . . 8 LEU HD2 . 50997 1 65 . 1 . 1 8 8 LEU HD22 H 1 0.532 0.020 . 2 . . . . . 8 LEU HD2 . 50997 1 66 . 1 . 1 8 8 LEU HD23 H 1 0.532 0.020 . 2 . . . . . 8 LEU HD2 . 50997 1 67 . 1 . 1 8 8 LEU C C 13 175.432 0.3 . 1 . . . . . 8 LEU C . 50997 1 68 . 1 . 1 8 8 LEU CA C 13 53.479 0.3 . 1 . . . . . 8 LEU CA . 50997 1 69 . 1 . 1 8 8 LEU CB C 13 43.045 0.3 . 1 . . . . . 8 LEU CB . 50997 1 70 . 1 . 1 8 8 LEU CG C 13 26.690 0.3 . 1 . . . . . 8 LEU CG . 50997 1 71 . 1 . 1 8 8 LEU CD1 C 13 23.483 0.3 . 1 . . . . . 8 LEU CD1 . 50997 1 72 . 1 . 1 8 8 LEU CD2 C 13 24.160 0.3 . 1 . . . . . 8 LEU CD2 . 50997 1 73 . 1 . 1 8 8 LEU N N 15 124.630 0.3 . 1 . . . . . 8 LEU N . 50997 1 74 . 1 . 1 9 9 CYS H H 1 8.214 0.020 . 1 . . . . . 9 CYS H . 50997 1 75 . 1 . 1 9 9 CYS HA H 1 3.978 0.020 . 1 . . . . . 9 CYS HA . 50997 1 76 . 1 . 1 9 9 CYS HB2 H 1 1.861 0.020 . 2 . . . . . 9 CYS HB2 . 50997 1 77 . 1 . 1 9 9 CYS HB3 H 1 2.668 0.020 . 2 . . . . . 9 CYS HB3 . 50997 1 78 . 1 . 1 9 9 CYS C C 13 177.909 0.3 . 1 . . . . . 9 CYS C . 50997 1 79 . 1 . 1 9 9 CYS CA C 13 59.833 0.3 . 1 . . . . . 9 CYS CA . 50997 1 80 . 1 . 1 9 9 CYS CB C 13 29.702 0.3 . 1 . . . . . 9 CYS CB . 50997 1 81 . 1 . 1 9 9 CYS N N 15 127.443 0.3 . 1 . . . . . 9 CYS N . 50997 1 82 . 1 . 1 10 10 LYS H H 1 9.082 0.020 . 1 . . . . . 10 LYS H . 50997 1 83 . 1 . 1 10 10 LYS HA H 1 3.916 0.020 . 1 . . . . . 10 LYS HA . 50997 1 84 . 1 . 1 10 10 LYS HB2 H 1 1.667 0.020 . 1 . . . . . 10 LYS HB2 . 50997 1 85 . 1 . 1 10 10 LYS HB3 H 1 1.667 0.020 . 1 . . . . . 10 LYS HB3 . 50997 1 86 . 1 . 1 10 10 LYS HG2 H 1 1.332 0.020 . 1 . . . . . 10 LYS HG2 . 50997 1 87 . 1 . 1 10 10 LYS HG3 H 1 1.332 0.020 . 1 . . . . . 10 LYS HG3 . 50997 1 88 . 1 . 1 10 10 LYS HD2 H 1 1.456 0.020 . 1 . . . . . 10 LYS HD2 . 50997 1 89 . 1 . 1 10 10 LYS HD3 H 1 1.456 0.020 . 1 . . . . . 10 LYS HD3 . 50997 1 90 . 1 . 1 10 10 LYS HE2 H 1 2.833 0.020 . 1 . . . . . 10 LYS HE2 . 50997 1 91 . 1 . 1 10 10 LYS HE3 H 1 2.833 0.020 . 1 . . . . . 10 LYS HE3 . 50997 1 92 . 1 . 1 10 10 LYS C C 13 176.548 0.3 . 1 . . . . . 10 LYS C . 50997 1 93 . 1 . 1 10 10 LYS CA C 13 58.252 0.3 . 1 . . . . . 10 LYS CA . 50997 1 94 . 1 . 1 10 10 LYS CB C 13 32.484 0.3 . 1 . . . . . 10 LYS CB . 50997 1 95 . 1 . 1 10 10 LYS CG C 13 24.921 0.3 . 1 . . . . . 10 LYS CG . 50997 1 96 . 1 . 1 10 10 LYS CD C 13 28.892 0.3 . 1 . . . . . 10 LYS CD . 50997 1 97 . 1 . 1 10 10 LYS CE C 13 41.648 0.3 . 1 . . . . . 10 LYS CE . 50997 1 98 . 1 . 1 10 10 LYS N N 15 129.905 0.3 . 1 . . . . . 10 LYS N . 50997 1 99 . 1 . 1 11 11 LEU H H 1 9.306 0.020 . 1 . . . . . 11 LEU H . 50997 1 100 . 1 . 1 11 11 LEU HA H 1 4.223 0.020 . 1 . . . . . 11 LEU HA . 50997 1 101 . 1 . 1 11 11 LEU HB2 H 1 2.007 0.020 . 1 . . . . . 11 LEU HB2 . 50997 1 102 . 1 . 1 11 11 LEU HB3 H 1 2.007 0.020 . 1 . . . . . 11 LEU HB3 . 50997 1 103 . 1 . 1 11 11 LEU HG H 1 1.461 0.020 . 1 . . . . . 11 LEU HG . 50997 1 104 . 1 . 1 11 11 LEU HD11 H 1 0.681 0.020 . 2 . . . . . 11 LEU HD1 . 50997 1 105 . 1 . 1 11 11 LEU HD12 H 1 0.681 0.020 . 2 . . . . . 11 LEU HD1 . 50997 1 106 . 1 . 1 11 11 LEU HD13 H 1 0.681 0.020 . 2 . . . . . 11 LEU HD1 . 50997 1 107 . 1 . 1 11 11 LEU HD21 H 1 0.820 0.020 . 2 . . . . . 11 LEU HD2 . 50997 1 108 . 1 . 1 11 11 LEU HD22 H 1 0.820 0.020 . 2 . . . . . 11 LEU HD2 . 50997 1 109 . 1 . 1 11 11 LEU HD23 H 1 0.820 0.020 . 2 . . . . . 11 LEU HD2 . 50997 1 110 . 1 . 1 11 11 LEU C C 13 177.805 0.3 . 1 . . . . . 11 LEU C . 50997 1 111 . 1 . 1 11 11 LEU CA C 13 56.542 0.3 . 1 . . . . . 11 LEU CA . 50997 1 112 . 1 . 1 11 11 LEU CB C 13 42.041 0.3 . 1 . . . . . 11 LEU CB . 50997 1 113 . 1 . 1 11 11 LEU CG C 13 26.686 0.3 . 1 . . . . . 11 LEU CG . 50997 1 114 . 1 . 1 11 11 LEU CD1 C 13 22.221 0.3 . 1 . . . . . 11 LEU CD1 . 50997 1 115 . 1 . 1 11 11 LEU CD2 C 13 25.267 0.3 . 1 . . . . . 11 LEU CD2 . 50997 1 116 . 1 . 1 11 11 LEU N N 15 121.817 0.3 . 1 . . . . . 11 LEU N . 50997 1 117 . 1 . 1 12 12 CYS H H 1 8.266 0.020 . 1 . . . . . 12 CYS H . 50997 1 118 . 1 . 1 12 12 CYS HA H 1 4.861 0.020 . 1 . . . . . 12 CYS HA . 50997 1 119 . 1 . 1 12 12 CYS HB2 H 1 2.356 0.020 . 2 . . . . . 12 CYS HB2 . 50997 1 120 . 1 . 1 12 12 CYS HB3 H 1 3.099 0.020 . 2 . . . . . 12 CYS HB3 . 50997 1 121 . 1 . 1 12 12 CYS C C 13 176.377 0.3 . 1 . . . . . 12 CYS C . 50997 1 122 . 1 . 1 12 12 CYS CA C 13 57.897 0.3 . 1 . . . . . 12 CYS CA . 50997 1 123 . 1 . 1 12 12 CYS CB C 13 31.843 0.3 . 1 . . . . . 12 CYS CB . 50997 1 124 . 1 . 1 12 12 CYS N N 15 116.542 0.3 . 1 . . . . . 12 CYS N . 50997 1 125 . 1 . 1 13 13 GLY H H 1 7.868 0.020 . 1 . . . . . 13 GLY H . 50997 1 126 . 1 . 1 13 13 GLY HA2 H 1 3.658 0.020 . 2 . . . . . 13 GLY HA2 . 50997 1 127 . 1 . 1 13 13 GLY HA3 H 1 3.919 0.020 . 2 . . . . . 13 GLY HA3 . 50997 1 128 . 1 . 1 13 13 GLY C C 13 172.842 0.3 . 1 . . . . . 13 GLY C . 50997 1 129 . 1 . 1 13 13 GLY CA C 13 46.186 0.3 . 1 . . . . . 13 GLY CA . 50997 1 130 . 1 . 1 13 13 GLY N N 15 113.260 0.3 . 1 . . . . . 13 GLY N . 50997 1 131 . 1 . 1 14 14 GLN H H 1 8.054 0.020 . 1 . . . . . 14 GLN H . 50997 1 132 . 1 . 1 14 14 GLN HA H 1 4.315 0.020 . 1 . . . . . 14 GLN HA . 50997 1 133 . 1 . 1 14 14 GLN HB2 H 1 1.810 0.020 . 2 . . . . . 14 GLN HB2 . 50997 1 134 . 1 . 1 14 14 GLN HB3 H 1 2.080 0.020 . 2 . . . . . 14 GLN HB3 . 50997 1 135 . 1 . 1 14 14 GLN HG2 H 1 2.269 0.020 . 2 . . . . . 14 GLN HG2 . 50997 1 136 . 1 . 1 14 14 GLN HG3 H 1 2.396 0.020 . 2 . . . . . 14 GLN HG3 . 50997 1 137 . 1 . 1 14 14 GLN HE21 H 1 6.783 0.020 . 1 . . . . . 14 GLN HE21 . 50997 1 138 . 1 . 1 14 14 GLN HE22 H 1 7.473 0.020 . 1 . . . . . 14 GLN HE22 . 50997 1 139 . 1 . 1 14 14 GLN C C 13 174.364 0.3 . 1 . . . . . 14 GLN C . 50997 1 140 . 1 . 1 14 14 GLN CA C 13 54.472 0.3 . 1 . . . . . 14 GLN CA . 50997 1 141 . 1 . 1 14 14 GLN CB C 13 30.119 0.3 . 1 . . . . . 14 GLN CB . 50997 1 142 . 1 . 1 14 14 GLN CG C 13 34.010 0.3 . 1 . . . . . 14 GLN CG . 50997 1 143 . 1 . 1 14 14 GLN N N 15 118.769 0.3 . 1 . . . . . 14 GLN N . 50997 1 144 . 1 . 1 14 14 GLN NE2 N 15 113.202 0.3 . 1 . . . . . 14 GLN NE2 . 50997 1 145 . 1 . 1 15 15 LYS H H 1 8.189 0.020 . 1 . . . . . 15 LYS H . 50997 1 146 . 1 . 1 15 15 LYS HA H 1 4.462 0.020 . 1 . . . . . 15 LYS HA . 50997 1 147 . 1 . 1 15 15 LYS HB2 H 1 1.538 0.020 . 1 . . . . . 15 LYS HB2 . 50997 1 148 . 1 . 1 15 15 LYS HB3 H 1 1.538 0.020 . 1 . . . . . 15 LYS HB3 . 50997 1 149 . 1 . 1 15 15 LYS HG2 H 1 1.183 0.020 . 1 . . . . . 15 LYS HG2 . 50997 1 150 . 1 . 1 15 15 LYS HG3 H 1 1.183 0.020 . 1 . . . . . 15 LYS HG3 . 50997 1 151 . 1 . 1 15 15 LYS HD2 H 1 1.587 0.020 . 1 . . . . . 15 LYS HD2 . 50997 1 152 . 1 . 1 15 15 LYS HD3 H 1 1.587 0.020 . 1 . . . . . 15 LYS HD3 . 50997 1 153 . 1 . 1 15 15 LYS HE2 H 1 2.753 0.020 . 1 . . . . . 15 LYS HE2 . 50997 1 154 . 1 . 1 15 15 LYS HE3 H 1 2.753 0.020 . 1 . . . . . 15 LYS HE3 . 50997 1 155 . 1 . 1 15 15 LYS C C 13 177.824 0.3 . 1 . . . . . 15 LYS C . 50997 1 156 . 1 . 1 15 15 LYS CA C 13 55.592 0.3 . 1 . . . . . 15 LYS CA . 50997 1 157 . 1 . 1 15 15 LYS CB C 13 33.723 0.3 . 1 . . . . . 15 LYS CB . 50997 1 158 . 1 . 1 15 15 LYS CG C 13 24.673 0.3 . 1 . . . . . 15 LYS CG . 50997 1 159 . 1 . 1 15 15 LYS CD C 13 29.140 0.3 . 1 . . . . . 15 LYS CD . 50997 1 160 . 1 . 1 15 15 LYS CE C 13 41.549 0.3 . 1 . . . . . 15 LYS CE . 50997 1 161 . 1 . 1 15 15 LYS N N 15 118.183 0.3 . 1 . . . . . 15 LYS N . 50997 1 162 . 1 . 1 16 16 GLY H H 1 8.587 0.020 . 1 . . . . . 16 GLY H . 50997 1 163 . 1 . 1 16 16 GLY HA2 H 1 3.565 0.020 . 2 . . . . . 16 GLY HA2 . 50997 1 164 . 1 . 1 16 16 GLY HA3 H 1 4.196 0.020 . 2 . . . . . 16 GLY HA3 . 50997 1 165 . 1 . 1 16 16 GLY C C 13 172.918 0.3 . 1 . . . . . 16 GLY C . 50997 1 166 . 1 . 1 16 16 GLY CA C 13 45.560 0.3 . 1 . . . . . 16 GLY CA . 50997 1 167 . 1 . 1 16 16 GLY N N 15 107.282 0.3 . 1 . . . . . 16 GLY N . 50997 1 168 . 1 . 1 17 17 HIS H H 1 7.090 0.020 . 1 . . . . . 17 HIS H . 50997 1 169 . 1 . 1 17 17 HIS HA H 1 4.559 0.020 . 1 . . . . . 17 HIS HA . 50997 1 170 . 1 . 1 17 17 HIS HB2 H 1 3.025 0.020 . 1 . . . . . 17 HIS HB2 . 50997 1 171 . 1 . 1 17 17 HIS HB3 H 1 3.025 0.020 . 1 . . . . . 17 HIS HB3 . 50997 1 172 . 1 . 1 17 17 HIS C C 13 170.744 0.3 . 1 . . . . . 17 HIS C . 50997 1 173 . 1 . 1 17 17 HIS CA C 13 55.150 0.3 . 1 . . . . . 17 HIS CA . 50997 1 174 . 1 . 1 17 17 HIS CB C 13 29.456 0.3 . 1 . . . . . 17 HIS CB . 50997 1 175 . 1 . 1 17 17 HIS N N 15 113.495 0.3 . 1 . . . . . 17 HIS N . 50997 1 176 . 1 . 1 18 18 ASP H H 1 7.955 0.020 . 1 . . . . . 18 ASP H . 50997 1 177 . 1 . 1 18 18 ASP HA H 1 4.642 0.020 . 1 . . . . . 18 ASP HA . 50997 1 178 . 1 . 1 18 18 ASP HB2 H 1 2.422 0.020 . 2 . . . . . 18 ASP HB2 . 50997 1 179 . 1 . 1 18 18 ASP HB3 H 1 2.846 0.020 . 2 . . . . . 18 ASP HB3 . 50997 1 180 . 1 . 1 18 18 ASP C C 13 176.255 0.3 . 1 . . . . . 18 ASP C . 50997 1 181 . 1 . 1 18 18 ASP CA C 13 51.709 0.3 . 1 . . . . . 18 ASP CA . 50997 1 182 . 1 . 1 18 18 ASP CB C 13 43.244 0.3 . 1 . . . . . 18 ASP CB . 50997 1 183 . 1 . 1 18 18 ASP N N 15 116.022 0.3 . 1 . . . . . 18 ASP N . 50997 1 184 . 1 . 1 19 19 GLU H H 1 8.953 0.020 . 1 . . . . . 19 GLU H . 50997 1 185 . 1 . 1 19 19 GLU HA H 1 4.369 0.020 . 1 . . . . . 19 GLU HA . 50997 1 186 . 1 . 1 19 19 GLU HB2 H 1 2.021 0.020 . 1 . . . . . 19 GLU HB2 . 50997 1 187 . 1 . 1 19 19 GLU HB3 H 1 2.021 0.020 . 1 . . . . . 19 GLU HB3 . 50997 1 188 . 1 . 1 19 19 GLU HG2 H 1 2.324 0.020 . 2 . . . . . 19 GLU HG2 . 50997 1 189 . 1 . 1 19 19 GLU HG3 H 1 2.442 0.020 . 2 . . . . . 19 GLU HG3 . 50997 1 190 . 1 . 1 19 19 GLU C C 13 177.625 0.3 . 1 . . . . . 19 GLU C . 50997 1 191 . 1 . 1 19 19 GLU CA C 13 59.622 0.3 . 1 . . . . . 19 GLU CA . 50997 1 192 . 1 . 1 19 19 GLU CB C 13 28.414 0.3 . 1 . . . . . 19 GLU CB . 50997 1 193 . 1 . 1 19 19 GLU CG C 13 35.831 0.3 . 1 . . . . . 19 GLU CG . 50997 1 194 . 1 . 1 19 19 GLU N N 15 118.066 0.3 . 1 . . . . . 19 GLU N . 50997 1 195 . 1 . 1 20 20 ARG H H 1 8.208 0.020 . 1 . . . . . 20 ARG H . 50997 1 196 . 1 . 1 20 20 ARG HA H 1 4.030 0.020 . 1 . . . . . 20 ARG HA . 50997 1 197 . 1 . 1 20 20 ARG HB2 H 1 1.748 0.020 . 1 . . . . . 20 ARG HB2 . 50997 1 198 . 1 . 1 20 20 ARG HB3 H 1 1.748 0.020 . 1 . . . . . 20 ARG HB3 . 50997 1 199 . 1 . 1 20 20 ARG HG2 H 1 1.535 0.020 . 1 . . . . . 20 ARG HG2 . 50997 1 200 . 1 . 1 20 20 ARG HG3 H 1 1.535 0.020 . 1 . . . . . 20 ARG HG3 . 50997 1 201 . 1 . 1 20 20 ARG HD2 H 1 3.029 0.020 . 1 . . . . . 20 ARG HD2 . 50997 1 202 . 1 . 1 20 20 ARG HD3 H 1 3.029 0.020 . 1 . . . . . 20 ARG HD3 . 50997 1 203 . 1 . 1 20 20 ARG C C 13 176.907 0.3 . 1 . . . . . 20 ARG C . 50997 1 204 . 1 . 1 20 20 ARG CA C 13 57.748 0.3 . 1 . . . . . 20 ARG CA . 50997 1 205 . 1 . 1 20 20 ARG CB C 13 29.456 0.3 . 1 . . . . . 20 ARG CB . 50997 1 206 . 1 . 1 20 20 ARG CG C 13 27.033 0.3 . 1 . . . . . 20 ARG CG . 50997 1 207 . 1 . 1 20 20 ARG CD C 13 42.971 0.3 . 1 . . . . . 20 ARG CD . 50997 1 208 . 1 . 1 20 20 ARG N N 15 119.121 0.3 . 1 . . . . . 20 ARG N . 50997 1 209 . 1 . 1 21 21 SER H H 1 7.803 0.020 . 1 . . . . . 21 SER H . 50997 1 210 . 1 . 1 21 21 SER HA H 1 4.454 0.020 . 1 . . . . . 21 SER HA . 50997 1 211 . 1 . 1 21 21 SER HB2 H 1 3.747 0.020 . 1 . . . . . 21 SER HB2 . 50997 1 212 . 1 . 1 21 21 SER HB3 H 1 3.747 0.020 . 1 . . . . . 21 SER HB3 . 50997 1 213 . 1 . 1 21 21 SER C C 13 172.455 0.3 . 1 . . . . . 21 SER C . 50997 1 214 . 1 . 1 21 21 SER CA C 13 56.837 0.3 . 1 . . . . . 21 SER CA . 50997 1 215 . 1 . 1 21 21 SER CB C 13 63.531 0.3 . 1 . . . . . 21 SER CB . 50997 1 216 . 1 . 1 21 21 SER N N 15 112.791 0.3 . 1 . . . . . 21 SER N . 50997 1 217 . 1 . 1 22 22 CYS H H 1 7.270 0.020 . 1 . . . . . 22 CYS H . 50997 1 218 . 1 . 1 22 22 CYS HA H 1 3.491 0.020 . 1 . . . . . 22 CYS HA . 50997 1 219 . 1 . 1 22 22 CYS HB2 H 1 2.684 0.020 . 2 . . . . . 22 CYS HB2 . 50997 1 220 . 1 . 1 22 22 CYS HB3 H 1 3.033 0.020 . 2 . . . . . 22 CYS HB3 . 50997 1 221 . 1 . 1 22 22 CYS C C 13 175.895 0.3 . 1 . . . . . 22 CYS C . 50997 1 222 . 1 . 1 22 22 CYS CA C 13 61.868 0.3 . 1 . . . . . 22 CYS CA . 50997 1 223 . 1 . 1 22 22 CYS CB C 13 30.301 0.3 . 1 . . . . . 22 CYS CB . 50997 1 224 . 1 . 1 22 22 CYS N N 15 124.864 0.3 . 1 . . . . . 22 CYS N . 50997 1 225 . 1 . 1 23 23 LYS H H 1 8.203 0.020 . 1 . . . . . 23 LYS H . 50997 1 226 . 1 . 1 23 23 LYS HA H 1 4.206 0.020 . 1 . . . . . 23 LYS HA . 50997 1 227 . 1 . 1 23 23 LYS HB2 H 1 1.755 0.020 . 1 . . . . . 23 LYS HB2 . 50997 1 228 . 1 . 1 23 23 LYS HB3 H 1 1.755 0.020 . 1 . . . . . 23 LYS HB3 . 50997 1 229 . 1 . 1 23 23 LYS HG2 H 1 1.171 0.020 . 1 . . . . . 23 LYS HG2 . 50997 1 230 . 1 . 1 23 23 LYS HG3 H 1 1.171 0.020 . 1 . . . . . 23 LYS HG3 . 50997 1 231 . 1 . 1 23 23 LYS HD2 H 1 1.432 0.020 . 1 . . . . . 23 LYS HD2 . 50997 1 232 . 1 . 1 23 23 LYS HD3 H 1 1.432 0.020 . 1 . . . . . 23 LYS HD3 . 50997 1 233 . 1 . 1 23 23 LYS HE2 H 1 2.765 0.020 . 1 . . . . . 23 LYS HE2 . 50997 1 234 . 1 . 1 23 23 LYS HE3 H 1 2.765 0.020 . 1 . . . . . 23 LYS HE3 . 50997 1 235 . 1 . 1 23 23 LYS C C 13 176.500 0.3 . 1 . . . . . 23 LYS C . 50997 1 236 . 1 . 1 23 23 LYS CA C 13 55.434 0.3 . 1 . . . . . 23 LYS CA . 50997 1 237 . 1 . 1 23 23 LYS CB C 13 32.273 0.3 . 1 . . . . . 23 LYS CB . 50997 1 238 . 1 . 1 23 23 LYS CG C 13 24.226 0.3 . 1 . . . . . 23 LYS CG . 50997 1 239 . 1 . 1 23 23 LYS CD C 13 28.346 0.3 . 1 . . . . . 23 LYS CD . 50997 1 240 . 1 . 1 23 23 LYS CE C 13 41.896 0.3 . 1 . . . . . 23 LYS CE . 50997 1 241 . 1 . 1 23 23 LYS N N 15 126.938 0.3 . 1 . . . . . 23 LYS N . 50997 1 242 . 1 . 1 24 24 GLY H H 1 8.709 0.020 . 1 . . . . . 24 GLY H . 50997 1 243 . 1 . 1 24 24 GLY HA2 H 1 3.709 0.020 . 1 . . . . . 24 GLY HA2 . 50997 1 244 . 1 . 1 24 24 GLY HA3 H 1 3.709 0.020 . 1 . . . . . 24 GLY HA3 . 50997 1 245 . 1 . 1 24 24 GLY C C 13 173.296 0.3 . 1 . . . . . 24 GLY C . 50997 1 246 . 1 . 1 24 24 GLY CA C 13 44.773 0.3 . 1 . . . . . 24 GLY CA . 50997 1 247 . 1 . 1 24 24 GLY N N 15 111.971 0.3 . 1 . . . . . 24 GLY N . 50997 1 248 . 1 . 1 25 25 GLU H H 1 8.128 0.020 . 1 . . . . . 25 GLU H . 50997 1 249 . 1 . 1 25 25 GLU HA H 1 4.036 0.020 . 1 . . . . . 25 GLU HA . 50997 1 250 . 1 . 1 25 25 GLU HB2 H 1 1.698 0.020 . 2 . . . . . 25 GLU HB2 . 50997 1 251 . 1 . 1 25 25 GLU HB3 H 1 1.804 0.020 . 2 . . . . . 25 GLU HB3 . 50997 1 252 . 1 . 1 25 25 GLU HG2 H 1 2.021 0.020 . 1 . . . . . 25 GLU HG2 . 50997 1 253 . 1 . 1 25 25 GLU HG3 H 1 2.021 0.020 . 1 . . . . . 25 GLU HG3 . 50997 1 254 . 1 . 1 25 25 GLU C C 13 175.659 0.3 . 1 . . . . . 25 GLU C . 50997 1 255 . 1 . 1 25 25 GLU CA C 13 56.061 0.3 . 1 . . . . . 25 GLU CA . 50997 1 256 . 1 . 1 25 25 GLU CB C 13 30.102 0.3 . 1 . . . . . 25 GLU CB . 50997 1 257 . 1 . 1 25 25 GLU CG C 13 35.891 0.3 . 1 . . . . . 25 GLU CG . 50997 1 258 . 1 . 1 25 25 GLU N N 15 120.200 0.3 . 1 . . . . . 25 GLU N . 50997 1 259 . 1 . 1 26 26 ALA H H 1 8.240 0.020 . 1 . . . . . 26 ALA H . 50997 1 260 . 1 . 1 26 26 ALA HA H 1 4.080 0.020 . 1 . . . . . 26 ALA HA . 50997 1 261 . 1 . 1 26 26 ALA HB1 H 1 1.183 0.020 . 1 . . . . . 26 ALA HB . 50997 1 262 . 1 . 1 26 26 ALA HB2 H 1 1.183 0.020 . 1 . . . . . 26 ALA HB . 50997 1 263 . 1 . 1 26 26 ALA HB3 H 1 1.183 0.020 . 1 . . . . . 26 ALA HB . 50997 1 264 . 1 . 1 26 26 ALA C C 13 177.228 0.3 . 1 . . . . . 26 ALA C . 50997 1 265 . 1 . 1 26 26 ALA CA C 13 52.239 0.3 . 1 . . . . . 26 ALA CA . 50997 1 266 . 1 . 1 26 26 ALA CB C 13 18.636 0.3 . 1 . . . . . 26 ALA CB . 50997 1 267 . 1 . 1 26 26 ALA N N 15 125.099 0.3 . 1 . . . . . 26 ALA N . 50997 1 268 . 1 . 1 27 27 LYS H H 1 8.124 0.020 . 1 . . . . . 27 LYS H . 50997 1 269 . 1 . 1 27 27 LYS HA H 1 4.067 0.020 . 1 . . . . . 27 LYS HA . 50997 1 270 . 1 . 1 27 27 LYS HB2 H 1 1.605 0.020 . 1 . . . . . 27 LYS HB2 . 50997 1 271 . 1 . 1 27 27 LYS HB3 H 1 1.605 0.020 . 1 . . . . . 27 LYS HB3 . 50997 1 272 . 1 . 1 27 27 LYS HG2 H 1 1.245 0.020 . 1 . . . . . 27 LYS HG2 . 50997 1 273 . 1 . 1 27 27 LYS HG3 H 1 1.245 0.020 . 1 . . . . . 27 LYS HG3 . 50997 1 274 . 1 . 1 27 27 LYS HD2 H 1 1.512 0.020 . 1 . . . . . 27 LYS HD2 . 50997 1 275 . 1 . 1 27 27 LYS HD3 H 1 1.512 0.020 . 1 . . . . . 27 LYS HD3 . 50997 1 276 . 1 . 1 27 27 LYS HE2 H 1 2.784 0.020 . 1 . . . . . 27 LYS HE2 . 50997 1 277 . 1 . 1 27 27 LYS HE3 H 1 2.784 0.020 . 1 . . . . . 27 LYS HE3 . 50997 1 278 . 1 . 1 27 27 LYS C C 13 176.122 0.3 . 1 . . . . . 27 LYS C . 50997 1 279 . 1 . 1 27 27 LYS CA C 13 56.011 0.3 . 1 . . . . . 27 LYS CA . 50997 1 280 . 1 . 1 27 27 LYS CB C 13 32.583 0.3 . 1 . . . . . 27 LYS CB . 50997 1 281 . 1 . 1 27 27 LYS CG C 13 24.077 0.3 . 1 . . . . . 27 LYS CG . 50997 1 282 . 1 . 1 27 27 LYS CD C 13 28.743 0.3 . 1 . . . . . 27 LYS CD . 50997 1 283 . 1 . 1 27 27 LYS CE C 13 41.896 0.3 . 1 . . . . . 27 LYS CE . 50997 1 284 . 1 . 1 27 27 LYS N N 15 120.410 0.3 . 1 . . . . . 27 LYS N . 50997 1 285 . 1 . 1 28 28 GLN H H 1 8.234 0.020 . 1 . . . . . 28 GLN H . 50997 1 286 . 1 . 1 28 28 GLN HA H 1 4.092 0.020 . 1 . . . . . 28 GLN HA . 50997 1 287 . 1 . 1 28 28 GLN HB2 H 1 1.773 0.020 . 2 . . . . . 28 GLN HB2 . 50997 1 288 . 1 . 1 28 28 GLN HB3 H 1 1.913 0.020 . 2 . . . . . 28 GLN HB3 . 50997 1 289 . 1 . 1 28 28 GLN HG2 H 1 2.191 0.020 . 1 . . . . . 28 GLN HG2 . 50997 1 290 . 1 . 1 28 28 GLN HG3 H 1 2.191 0.020 . 1 . . . . . 28 GLN HG3 . 50997 1 291 . 1 . 1 28 28 GLN C C 13 175.309 0.3 . 1 . . . . . 28 GLN C . 50997 1 292 . 1 . 1 28 28 GLN CA C 13 55.564 0.3 . 1 . . . . . 28 GLN CA . 50997 1 293 . 1 . 1 28 28 GLN CB C 13 29.289 0.3 . 1 . . . . . 28 GLN CB . 50997 1 294 . 1 . 1 28 28 GLN CG C 13 33.399 0.3 . 1 . . . . . 28 GLN CG . 50997 1 295 . 1 . 1 28 28 GLN N N 15 121.231 0.3 . 1 . . . . . 28 GLN N . 50997 1 296 . 1 . 1 29 29 LYS H H 1 8.266 0.020 . 1 . . . . . 29 LYS H . 50997 1 297 . 1 . 1 29 29 LYS HA H 1 4.098 0.020 . 1 . . . . . 29 LYS HA . 50997 1 298 . 1 . 1 29 29 LYS HB2 H 1 1.636 0.020 . 1 . . . . . 29 LYS HB2 . 50997 1 299 . 1 . 1 29 29 LYS HB3 H 1 1.636 0.020 . 1 . . . . . 29 LYS HB3 . 50997 1 300 . 1 . 1 29 29 LYS HG2 H 1 1.221 0.020 . 1 . . . . . 29 LYS HG2 . 50997 1 301 . 1 . 1 29 29 LYS HD2 H 1 1.494 0.020 . 1 . . . . . 29 LYS HD2 . 50997 1 302 . 1 . 1 29 29 LYS HD3 H 1 1.494 0.020 . 1 . . . . . 29 LYS HD3 . 50997 1 303 . 1 . 1 29 29 LYS HE2 H 1 2.802 0.020 . 1 . . . . . 29 LYS HE2 . 50997 1 304 . 1 . 1 29 29 LYS HE3 H 1 2.802 0.020 . 1 . . . . . 29 LYS HE3 . 50997 1 305 . 1 . 1 29 29 LYS C C 13 175.716 0.3 . 1 . . . . . 29 LYS C . 50997 1 306 . 1 . 1 29 29 LYS CA C 13 56.061 0.3 . 1 . . . . . 29 LYS CA . 50997 1 307 . 1 . 1 29 29 LYS CB C 13 32.831 0.3 . 1 . . . . . 29 LYS CB . 50997 1 308 . 1 . 1 29 29 LYS CG C 13 24.226 0.3 . 1 . . . . . 29 LYS CG . 50997 1 309 . 1 . 1 29 29 LYS CD C 13 28.693 0.3 . 1 . . . . . 29 LYS CD . 50997 1 310 . 1 . 1 29 29 LYS CE C 13 41.648 0.3 . 1 . . . . . 29 LYS CE . 50997 1 311 . 1 . 1 29 29 LYS N N 15 123.106 0.3 . 1 . . . . . 29 LYS N . 50997 1 312 . 1 . 1 30 30 GLN H H 1 8.349 0.020 . 1 . . . . . 30 GLN H . 50997 1 313 . 1 . 1 30 30 GLN C C 13 174.714 0.3 . 1 . . . . . 30 GLN C . 50997 1 314 . 1 . 1 30 30 GLN CA C 13 55.366 0.3 . 1 . . . . . 30 GLN CA . 50997 1 315 . 1 . 1 30 30 GLN CB C 13 29.456 0.3 . 1 . . . . . 30 GLN CB . 50997 1 316 . 1 . 1 30 30 GLN CG C 13 33.458 0.3 . 1 . . . . . 30 GLN CG . 50997 1 317 . 1 . 1 30 30 GLN N N 15 122.520 0.3 . 1 . . . . . 30 GLN N . 50997 1 318 . 1 . 1 31 31 GLY H H 1 7.977 0.020 . 1 . . . . . 31 GLY H . 50997 1 319 . 1 . 1 31 31 GLY HA2 H 1 3.569 0.020 . 1 . . . . . 31 GLY HA2 . 50997 1 320 . 1 . 1 31 31 GLY HA3 H 1 3.569 0.020 . 1 . . . . . 31 GLY HA3 . 50997 1 321 . 1 . 1 31 31 GLY C C 13 178.306 0.3 . 1 . . . . . 31 GLY C . 50997 1 322 . 1 . 1 31 31 GLY CA C 13 45.737 0.3 . 1 . . . . . 31 GLY CA . 50997 1 323 . 1 . 1 31 31 GLY N N 15 116.894 0.3 . 1 . . . . . 31 GLY N . 50997 1 stop_ save_