################################### # 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 51389 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name INF2-2-19_5H _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 '2D 1H-1H TOCSY' . . . 51389 1 3 '2D 1H-1H NOESY' . . . 51389 1 4 '2D 1H-13C HSQC aliphatic' . . . 51389 1 5 '2D 1H-13C HSQC aromatic' . . . 51389 1 6 '2D DQF-COSY' . . . 51389 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 2 $software_2 . . 51389 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 1 1 SER HA H 1 4.121 0.002 . 1 . . . . . 1 SER HA . 51389 1 2 . 1 . 1 1 1 SER HB2 H 1 3.955 0.002 . 2 . . . . . 1 SER HB2 . 51389 1 3 . 1 . 1 1 1 SER HB3 H 1 3.955 0.002 . 2 . . . . . 1 SER HB3 . 51389 1 4 . 1 . 1 1 1 SER CA C 13 57.398 0.000 . 1 . . . . . 1 SER CA . 51389 1 5 . 1 . 1 1 1 SER CB C 13 63.739 0.000 . 1 . . . . . 1 SER CB . 51389 1 6 . 1 . 1 2 2 VAL HA H 1 4.162 0.003 . 1 . . . . . 2 VAL HA . 51389 1 7 . 1 . 1 2 2 VAL HB H 1 2.082 0.005 . 1 . . . . . 2 VAL HB . 51389 1 8 . 1 . 1 2 2 VAL HG11 H 1 0.955 0.003 . 2 . . . . . 2 VAL QG1 . 51389 1 9 . 1 . 1 2 2 VAL HG12 H 1 0.955 0.003 . 2 . . . . . 2 VAL QG1 . 51389 1 10 . 1 . 1 2 2 VAL HG13 H 1 0.955 0.003 . 2 . . . . . 2 VAL QG1 . 51389 1 11 . 1 . 1 2 2 VAL HG21 H 1 0.948 0.001 . 2 . . . . . 2 VAL QG2 . 51389 1 12 . 1 . 1 2 2 VAL HG22 H 1 0.948 0.001 . 2 . . . . . 2 VAL QG2 . 51389 1 13 . 1 . 1 2 2 VAL HG23 H 1 0.948 0.001 . 2 . . . . . 2 VAL QG2 . 51389 1 14 . 1 . 1 2 2 VAL CA C 13 62.572 0.000 . 1 . . . . . 2 VAL CA . 51389 1 15 . 1 . 1 2 2 VAL CB C 13 32.866 0.000 . 1 . . . . . 2 VAL CB . 51389 1 16 . 1 . 1 2 2 VAL CG1 C 13 20.502 0.000 . 1 . . . . . 2 VAL CG1 . 51389 1 17 . 1 . 1 2 2 VAL CG2 C 13 21.097 0.000 . 1 . . . . . 2 VAL CG2 . 51389 1 18 . 1 . 1 3 3 LYS H H 1 8.610 0.001 . 1 . . . . . 3 LYS H . 51389 1 19 . 1 . 1 3 3 LYS HA H 1 4.288 0.005 . 1 . . . . . 3 LYS HA . 51389 1 20 . 1 . 1 3 3 LYS HB2 H 1 1.768 0.004 . 2 . . . . . 3 LYS HB2 . 51389 1 21 . 1 . 1 3 3 LYS HB3 H 1 1.804 0.003 . 2 . . . . . 3 LYS HB3 . 51389 1 22 . 1 . 1 3 3 LYS HG2 H 1 1.433 0.007 . 2 . . . . . 3 LYS HG2 . 51389 1 23 . 1 . 1 3 3 LYS HG3 H 1 1.433 0.007 . 2 . . . . . 3 LYS HG3 . 51389 1 24 . 1 . 1 3 3 LYS HD2 H 1 1.676 0.005 . 2 . . . . . 3 LYS HD2 . 51389 1 25 . 1 . 1 3 3 LYS HD3 H 1 1.676 0.005 . 2 . . . . . 3 LYS HD3 . 51389 1 26 . 1 . 1 3 3 LYS HE2 H 1 2.984 0.002 . 2 . . . . . 3 LYS HE2 . 51389 1 27 . 1 . 1 3 3 LYS HE3 H 1 2.984 0.002 . 2 . . . . . 3 LYS HE3 . 51389 1 28 . 1 . 1 3 3 LYS CA C 13 56.538 0.000 . 1 . . . . . 3 LYS CA . 51389 1 29 . 1 . 1 3 3 LYS CB C 13 32.811 0.009 . 1 . . . . . 3 LYS CB . 51389 1 30 . 1 . 1 3 3 LYS CG C 13 24.776 0.000 . 1 . . . . . 3 LYS CG . 51389 1 31 . 1 . 1 3 3 LYS CD C 13 29.121 0.000 . 1 . . . . . 3 LYS CD . 51389 1 32 . 1 . 1 4 4 GLU H H 1 8.580 0.002 . 1 . . . . . 4 GLU H . 51389 1 33 . 1 . 1 4 4 GLU HA H 1 4.250 0.003 . 1 . . . . . 4 GLU HA . 51389 1 34 . 1 . 1 4 4 GLU HB2 H 1 1.979 0.003 . 2 . . . . . 4 GLU HB2 . 51389 1 35 . 1 . 1 4 4 GLU HB3 H 1 2.037 0.002 . 2 . . . . . 4 GLU HB3 . 51389 1 36 . 1 . 1 4 4 GLU HG2 H 1 2.288 0.002 . 2 . . . . . 4 GLU HG2 . 51389 1 37 . 1 . 1 4 4 GLU HG3 H 1 2.288 0.002 . 2 . . . . . 4 GLU HG3 . 51389 1 38 . 1 . 1 4 4 GLU CA C 13 56.988 0.000 . 1 . . . . . 4 GLU CA . 51389 1 39 . 1 . 1 4 4 GLU CB C 13 30.257 0.007 . 1 . . . . . 4 GLU CB . 51389 1 40 . 1 . 1 4 4 GLU CG C 13 36.235 0.000 . 1 . . . . . 4 GLU CG . 51389 1 41 . 1 . 1 5 5 GLY H H 1 8.604 0.002 . 1 . . . . . 5 GLY H . 51389 1 42 . 1 . 1 5 5 GLY HA2 H 1 3.958 0.002 . 2 . . . . . 5 GLY HA2 . 51389 1 43 . 1 . 1 5 5 GLY HA3 H 1 3.958 0.002 . 2 . . . . . 5 GLY HA3 . 51389 1 44 . 1 . 1 5 5 GLY CA C 13 45.386 0.000 . 1 . . . . . 5 GLY CA . 51389 1 45 . 1 . 1 6 6 ALA H H 1 8.313 0.003 . 1 . . . . . 6 ALA H . 51389 1 46 . 1 . 1 6 6 ALA HA H 1 4.263 0.006 . 1 . . . . . 6 ALA HA . 51389 1 47 . 1 . 1 6 6 ALA HB1 H 1 1.397 0.003 . 1 . . . . . 6 ALA HB# . 51389 1 48 . 1 . 1 6 6 ALA HB2 H 1 1.397 0.003 . 1 . . . . . 6 ALA HB# . 51389 1 49 . 1 . 1 6 6 ALA HB3 H 1 1.397 0.003 . 1 . . . . . 6 ALA HB# . 51389 1 50 . 1 . 1 6 6 ALA CA C 13 53.000 0.000 . 1 . . . . . 6 ALA CA . 51389 1 51 . 1 . 1 6 6 ALA CB C 13 19.080 0.000 . 1 . . . . . 6 ALA CB . 51389 1 52 . 1 . 1 7 7 GLN H H 1 8.498 0.001 . 1 . . . . . 7 GLN H . 51389 1 53 . 1 . 1 7 7 GLN HA H 1 4.240 0.005 . 1 . . . . . 7 GLN HA . 51389 1 54 . 1 . 1 7 7 GLN HB2 H 1 2.003 0.002 . 2 . . . . . 7 GLN HB2 . 51389 1 55 . 1 . 1 7 7 GLN HB3 H 1 2.095 0.002 . 2 . . . . . 7 GLN HB3 . 51389 1 56 . 1 . 1 7 7 GLN HG2 H 1 2.385 0.006 . 2 . . . . . 7 GLN HG2 . 51389 1 57 . 1 . 1 7 7 GLN HG3 H 1 2.385 0.006 . 2 . . . . . 7 GLN HG3 . 51389 1 58 . 1 . 1 7 7 GLN HE21 H 1 6.985 0.002 . 2 . . . . . 7 GLN HE21 . 51389 1 59 . 1 . 1 7 7 GLN HE22 H 1 7.641 0.004 . 2 . . . . . 7 GLN HE22 . 51389 1 60 . 1 . 1 7 7 GLN CA C 13 56.988 0.000 . 1 . . . . . 7 GLN CA . 51389 1 61 . 1 . 1 7 7 GLN CB C 13 29.087 0.005 . 1 . . . . . 7 GLN CB . 51389 1 62 . 1 . 1 7 7 GLN CG C 13 33.805 0.000 . 1 . . . . . 7 GLN CG . 51389 1 63 . 1 . 1 8 8 ARG H H 1 8.381 0.002 . 1 . . . . . 8 ARG H . 51389 1 64 . 1 . 1 8 8 ARG HA H 1 4.198 0.004 . 1 . . . . . 8 ARG HA . 51389 1 65 . 1 . 1 8 8 ARG HB2 H 1 1.701 0.002 . 2 . . . . . 8 ARG HB2 . 51389 1 66 . 1 . 1 8 8 ARG HB3 H 1 1.701 0.002 . 2 . . . . . 8 ARG HB3 . 51389 1 67 . 1 . 1 8 8 ARG HG2 H 1 1.513 0.005 . 2 . . . . . 8 ARG HG2 . 51389 1 68 . 1 . 1 8 8 ARG HG3 H 1 1.552 0.005 . 2 . . . . . 8 ARG HG3 . 51389 1 69 . 1 . 1 8 8 ARG HD2 H 1 3.107 0.002 . 2 . . . . . 8 ARG HD2 . 51389 1 70 . 1 . 1 8 8 ARG HD3 H 1 3.107 0.002 . 2 . . . . . 8 ARG HD3 . 51389 1 71 . 1 . 1 8 8 ARG HE H 1 7.162 0.002 . 1 . . . . . 8 ARG HE . 51389 1 72 . 1 . 1 8 8 ARG CA C 13 56.653 0.000 . 1 . . . . . 8 ARG CA . 51389 1 73 . 1 . 1 8 8 ARG CB C 13 30.512 0.000 . 1 . . . . . 8 ARG CB . 51389 1 74 . 1 . 1 8 8 ARG CG C 13 27.054 0.009 . 1 . . . . . 8 ARG CG . 51389 1 75 . 1 . 1 8 8 ARG CD C 13 43.254 0.000 . 1 . . . . . 8 ARG CD . 51389 1 76 . 1 . 1 9 9 LYS H H 1 8.354 0.001 . 1 . . . . . 9 LYS H . 51389 1 77 . 1 . 1 9 9 LYS HA H 1 4.229 0.005 . 1 . . . . . 9 LYS HA . 51389 1 78 . 1 . 1 9 9 LYS HB2 H 1 1.699 0.002 . 2 . . . . . 9 LYS HB2 . 51389 1 79 . 1 . 1 9 9 LYS HB3 H 1 1.699 0.002 . 2 . . . . . 9 LYS HB3 . 51389 1 80 . 1 . 1 9 9 LYS HG2 H 1 1.258 0.005 . 2 . . . . . 9 LYS HG2 . 51389 1 81 . 1 . 1 9 9 LYS HG3 H 1 1.345 0.002 . 2 . . . . . 9 LYS HG3 . 51389 1 82 . 1 . 1 9 9 LYS HD2 H 1 1.608 0.001 . 2 . . . . . 9 LYS HD2 . 51389 1 83 . 1 . 1 9 9 LYS HD3 H 1 1.608 0.001 . 2 . . . . . 9 LYS HD3 . 51389 1 84 . 1 . 1 9 9 LYS HE2 H 1 2.904 0.001 . 2 . . . . . 9 LYS HE2 . 51389 1 85 . 1 . 1 9 9 LYS HE3 H 1 2.904 0.001 . 2 . . . . . 9 LYS HE3 . 51389 1 86 . 1 . 1 9 9 LYS CA C 13 56.301 0.000 . 1 . . . . . 9 LYS CA . 51389 1 87 . 1 . 1 9 9 LYS CB C 13 32.817 0.000 . 1 . . . . . 9 LYS CB . 51389 1 88 . 1 . 1 9 9 LYS CG C 13 24.758 0.013 . 1 . . . . . 9 LYS CG . 51389 1 89 . 1 . 1 9 9 LYS CD C 13 29.098 0.000 . 1 . . . . . 9 LYS CD . 51389 1 90 . 1 . 1 9 9 LYS CE C 13 42.044 0.000 . 1 . . . . . 9 LYS CE . 51389 1 91 . 1 . 1 10 10 TRP H H 1 8.261 0.002 . 1 . . . . . 10 TRP H . 51389 1 92 . 1 . 1 10 10 TRP HA H 1 4.602 0.003 . 1 . . . . . 10 TRP HA . 51389 1 93 . 1 . 1 10 10 TRP HB2 H 1 3.240 0.003 . 2 . . . . . 10 TRP HB2 . 51389 1 94 . 1 . 1 10 10 TRP HB3 H 1 3.312 0.004 . 2 . . . . . 10 TRP HB3 . 51389 1 95 . 1 . 1 10 10 TRP HD1 H 1 7.262 0.001 . 1 . . . . . 10 TRP HD1 . 51389 1 96 . 1 . 1 10 10 TRP HE1 H 1 10.220 0.001 . 1 . . . . . 10 TRP HE1 . 51389 1 97 . 1 . 1 10 10 TRP HE3 H 1 7.620 0.003 . 1 . . . . . 10 TRP HE3 . 51389 1 98 . 1 . 1 10 10 TRP HZ2 H 1 7.485 0.002 . 1 . . . . . 10 TRP HZ2 . 51389 1 99 . 1 . 1 10 10 TRP HZ3 H 1 7.142 0.007 . 1 . . . . . 10 TRP HZ3 . 51389 1 100 . 1 . 1 10 10 TRP HH2 H 1 7.233 0.004 . 1 . . . . . 10 TRP HH2 . 51389 1 101 . 1 . 1 10 10 TRP CA C 13 57.644 0.000 . 1 . . . . . 10 TRP CA . 51389 1 102 . 1 . 1 10 10 TRP CB C 13 29.608 0.001 . 1 . . . . . 10 TRP CB . 51389 1 103 . 1 . 1 10 10 TRP CD1 C 13 127.354 0.000 . 1 . . . . . 10 TRP CD1 . 51389 1 104 . 1 . 1 10 10 TRP CE3 C 13 120.957 0.000 . 1 . . . . . 10 TRP CE3 . 51389 1 105 . 1 . 1 10 10 TRP CZ2 C 13 114.546 0.000 . 1 . . . . . 10 TRP CZ2 . 51389 1 106 . 1 . 1 10 10 TRP CZ3 C 13 122.065 0.000 . 1 . . . . . 10 TRP CZ3 . 51389 1 107 . 1 . 1 10 10 TRP CH2 C 13 124.655 0.000 . 1 . . . . . 10 TRP CH2 . 51389 1 108 . 1 . 1 11 11 ALA H H 1 8.119 0.003 . 1 . . . . . 11 ALA H . 51389 1 109 . 1 . 1 11 11 ALA HA H 1 4.146 0.003 . 1 . . . . . 11 ALA HA . 51389 1 110 . 1 . 1 11 11 ALA HB1 H 1 1.316 0.003 . 1 . . . . . 11 ALA HB# . 51389 1 111 . 1 . 1 11 11 ALA HB2 H 1 1.316 0.003 . 1 . . . . . 11 ALA HB# . 51389 1 112 . 1 . 1 11 11 ALA HB3 H 1 1.316 0.003 . 1 . . . . . 11 ALA HB# . 51389 1 113 . 1 . 1 11 11 ALA CA C 13 52.689 0.000 . 1 . . . . . 11 ALA CA . 51389 1 114 . 1 . 1 11 11 ALA CB C 13 19.357 0.000 . 1 . . . . . 11 ALA CB . 51389 1 115 . 1 . 1 12 12 ALA H H 1 8.135 0.003 . 1 . . . . . 12 ALA H . 51389 1 116 . 1 . 1 12 12 ALA HA H 1 4.162 0.004 . 1 . . . . . 12 ALA HA . 51389 1 117 . 1 . 1 12 12 ALA HB1 H 1 1.375 0.003 . 1 . . . . . 12 ALA HB# . 51389 1 118 . 1 . 1 12 12 ALA HB2 H 1 1.375 0.003 . 1 . . . . . 12 ALA HB# . 51389 1 119 . 1 . 1 12 12 ALA HB3 H 1 1.375 0.003 . 1 . . . . . 12 ALA HB# . 51389 1 120 . 1 . 1 12 12 ALA CA C 13 52.690 0.000 . 1 . . . . . 12 ALA CA . 51389 1 121 . 1 . 1 12 12 ALA CB C 13 18.933 0.000 . 1 . . . . . 12 ALA CB . 51389 1 122 . 1 . 1 13 13 LEU H H 1 8.181 0.001 . 1 . . . . . 13 LEU H . 51389 1 123 . 1 . 1 13 13 LEU HA H 1 4.258 0.002 . 1 . . . . . 13 LEU HA . 51389 1 124 . 1 . 1 13 13 LEU HB2 H 1 1.581 0.002 . 2 . . . . . 13 LEU HB2 . 51389 1 125 . 1 . 1 13 13 LEU HB3 H 1 1.669 0.001 . 2 . . . . . 13 LEU HB3 . 51389 1 126 . 1 . 1 13 13 LEU HG H 1 1.653 0.000 . 1 . . . . . 13 LEU HG . 51389 1 127 . 1 . 1 13 13 LEU HD11 H 1 0.883 0.002 . 2 . . . . . 13 LEU QD1 . 51389 1 128 . 1 . 1 13 13 LEU HD12 H 1 0.883 0.002 . 2 . . . . . 13 LEU QD1 . 51389 1 129 . 1 . 1 13 13 LEU HD13 H 1 0.883 0.002 . 2 . . . . . 13 LEU QD1 . 51389 1 130 . 1 . 1 13 13 LEU HD21 H 1 0.925 0.002 . 2 . . . . . 13 LEU QD2 . 51389 1 131 . 1 . 1 13 13 LEU HD22 H 1 0.925 0.002 . 2 . . . . . 13 LEU QD2 . 51389 1 132 . 1 . 1 13 13 LEU HD23 H 1 0.925 0.002 . 2 . . . . . 13 LEU QD2 . 51389 1 133 . 1 . 1 13 13 LEU CA C 13 55.544 0.000 . 1 . . . . . 13 LEU CA . 51389 1 134 . 1 . 1 13 13 LEU CB C 13 42.178 0.004 . 1 . . . . . 13 LEU CB . 51389 1 135 . 1 . 1 13 13 LEU CG C 13 26.962 0.000 . 1 . . . . . 13 LEU CG . 51389 1 136 . 1 . 1 13 13 LEU CD1 C 13 23.470 0.000 . 1 . . . . . 13 LEU CD1 . 51389 1 137 . 1 . 1 13 13 LEU CD2 C 13 24.912 0.000 . 1 . . . . . 13 LEU CD2 . 51389 1 138 . 1 . 1 14 14 LYS H H 1 8.309 0.001 . 1 . . . . . 14 LYS H . 51389 1 139 . 1 . 1 14 14 LYS HA H 1 4.221 0.005 . 1 . . . . . 14 LYS HA . 51389 1 140 . 1 . 1 14 14 LYS HB2 H 1 1.741 0.009 . 2 . . . . . 14 LYS HB2 . 51389 1 141 . 1 . 1 14 14 LYS HB3 H 1 1.800 0.004 . 2 . . . . . 14 LYS HB3 . 51389 1 142 . 1 . 1 14 14 LYS HG2 H 1 1.391 0.005 . 2 . . . . . 14 LYS HG2 . 51389 1 143 . 1 . 1 14 14 LYS HG3 H 1 1.391 0.005 . 2 . . . . . 14 LYS HG3 . 51389 1 144 . 1 . 1 14 14 LYS HD2 H 1 1.656 0.003 . 2 . . . . . 14 LYS HD2 . 51389 1 145 . 1 . 1 14 14 LYS HD3 H 1 1.656 0.003 . 2 . . . . . 14 LYS HD3 . 51389 1 146 . 1 . 1 14 14 LYS HE2 H 1 2.965 0.005 . 2 . . . . . 14 LYS HE2 . 51389 1 147 . 1 . 1 14 14 LYS HE3 H 1 2.965 0.005 . 2 . . . . . 14 LYS HE3 . 51389 1 148 . 1 . 1 14 14 LYS CA C 13 56.293 0.000 . 1 . . . . . 14 LYS CA . 51389 1 149 . 1 . 1 14 14 LYS CB C 13 32.904 0.015 . 1 . . . . . 14 LYS CB . 51389 1 150 . 1 . 1 14 14 LYS CG C 13 24.748 0.000 . 1 . . . . . 14 LYS CG . 51389 1 151 . 1 . 1 14 14 LYS CD C 13 29.108 0.000 . 1 . . . . . 14 LYS CD . 51389 1 152 . 1 . 1 14 14 LYS CE C 13 42.082 0.000 . 1 . . . . . 14 LYS CE . 51389 1 153 . 1 . 1 15 15 GLU H H 1 8.368 0.001 . 1 . . . . . 15 GLU H . 51389 1 154 . 1 . 1 15 15 GLU HA H 1 4.205 0.004 . 1 . . . . . 15 GLU HA . 51389 1 155 . 1 . 1 15 15 GLU HB2 H 1 1.944 0.001 . 2 . . . . . 15 GLU HB2 . 51389 1 156 . 1 . 1 15 15 GLU HB3 H 1 2.024 0.002 . 2 . . . . . 15 GLU HB3 . 51389 1 157 . 1 . 1 15 15 GLU HG2 H 1 2.268 0.002 . 2 . . . . . 15 GLU HG2 . 51389 1 158 . 1 . 1 15 15 GLU HG3 H 1 2.268 0.002 . 2 . . . . . 15 GLU HG3 . 51389 1 159 . 1 . 1 15 15 GLU CA C 13 56.684 0.000 . 1 . . . . . 15 GLU CA . 51389 1 160 . 1 . 1 15 15 GLU CB C 13 30.330 0.001 . 1 . . . . . 15 GLU CB . 51389 1 161 . 1 . 1 15 15 GLU CG C 13 36.228 0.000 . 1 . . . . . 15 GLU CG . 51389 1 162 . 1 . 1 16 16 LYS H H 1 8.419 0.002 . 1 . . . . . 16 LYS H . 51389 1 163 . 1 . 1 16 16 LYS HA H 1 4.262 0.002 . 1 . . . . . 16 LYS HA . 51389 1 164 . 1 . 1 16 16 LYS HB2 H 1 1.784 0.002 . 2 . . . . . 16 LYS HB2 . 51389 1 165 . 1 . 1 16 16 LYS HB3 H 1 1.826 0.001 . 2 . . . . . 16 LYS HB3 . 51389 1 166 . 1 . 1 16 16 LYS HG2 H 1 1.422 0.004 . 2 . . . . . 16 LYS HG2 . 51389 1 167 . 1 . 1 16 16 LYS HG3 H 1 1.422 0.004 . 2 . . . . . 16 LYS HG3 . 51389 1 168 . 1 . 1 16 16 LYS HD2 H 1 1.676 0.002 . 2 . . . . . 16 LYS HD2 . 51389 1 169 . 1 . 1 16 16 LYS HD3 H 1 1.676 0.002 . 2 . . . . . 16 LYS HD3 . 51389 1 170 . 1 . 1 16 16 LYS HE2 H 1 2.983 0.001 . 2 . . . . . 16 LYS HE2 . 51389 1 171 . 1 . 1 16 16 LYS HE3 H 1 2.983 0.001 . 2 . . . . . 16 LYS HE3 . 51389 1 172 . 1 . 1 16 16 LYS CA C 13 56.480 0.000 . 1 . . . . . 16 LYS CA . 51389 1 173 . 1 . 1 16 16 LYS CB C 13 32.900 0.008 . 1 . . . . . 16 LYS CB . 51389 1 174 . 1 . 1 16 16 LYS CG C 13 24.771 0.000 . 1 . . . . . 16 LYS CG . 51389 1 175 . 1 . 1 16 16 LYS CD C 13 29.116 0.000 . 1 . . . . . 16 LYS CD . 51389 1 176 . 1 . 1 17 17 LEU H H 1 8.470 0.002 . 1 . . . . . 17 LEU H . 51389 1 177 . 1 . 1 17 17 LEU HA H 1 4.331 0.004 . 1 . . . . . 17 LEU HA . 51389 1 178 . 1 . 1 17 17 LEU HB2 H 1 1.597 0.004 . 2 . . . . . 17 LEU HB2 . 51389 1 179 . 1 . 1 17 17 LEU HB3 H 1 1.691 0.003 . 2 . . . . . 17 LEU HB3 . 51389 1 180 . 1 . 1 17 17 LEU HG H 1 1.653 0.000 . 1 . . . . . 17 LEU HG . 51389 1 181 . 1 . 1 17 17 LEU HD11 H 1 0.877 0.005 . 2 . . . . . 17 LEU QD1 . 51389 1 182 . 1 . 1 17 17 LEU HD12 H 1 0.877 0.005 . 2 . . . . . 17 LEU QD1 . 51389 1 183 . 1 . 1 17 17 LEU HD13 H 1 0.877 0.005 . 2 . . . . . 17 LEU QD1 . 51389 1 184 . 1 . 1 17 17 LEU HD21 H 1 0.923 0.006 . 2 . . . . . 17 LEU QD2 . 51389 1 185 . 1 . 1 17 17 LEU HD22 H 1 0.923 0.006 . 2 . . . . . 17 LEU QD2 . 51389 1 186 . 1 . 1 17 17 LEU HD23 H 1 0.923 0.006 . 2 . . . . . 17 LEU QD2 . 51389 1 187 . 1 . 1 17 17 LEU CA C 13 55.464 0.000 . 1 . . . . . 17 LEU CA . 51389 1 188 . 1 . 1 17 17 LEU CB C 13 42.103 0.003 . 1 . . . . . 17 LEU CB . 51389 1 189 . 1 . 1 17 17 LEU CG C 13 26.962 0.000 . 1 . . . . . 17 LEU CG . 51389 1 190 . 1 . 1 17 17 LEU CD1 C 13 23.347 0.000 . 1 . . . . . 17 LEU CD1 . 51389 1 191 . 1 . 1 17 17 LEU CD2 C 13 24.912 0.000 . 1 . . . . . 17 LEU CD2 . 51389 1 192 . 1 . 1 18 18 GLY H H 1 8.582 0.001 . 1 . . . . . 18 GLY H . 51389 1 193 . 1 . 1 18 18 GLY HA2 H 1 3.860 0.005 . 2 . . . . . 18 GLY HA2 . 51389 1 194 . 1 . 1 18 18 GLY HA3 H 1 3.934 0.004 . 2 . . . . . 18 GLY HA3 . 51389 1 195 . 1 . 1 18 18 GLY CA C 13 44.973 0.001 . 1 . . . . . 18 GLY CA . 51389 1 196 . 1 . 1 19 19 NH2 HN1 H 1 7.223 0.001 . 2 . . . . . 19 NH2 HN1 . 51389 1 197 . 1 . 1 19 19 NH2 HN2 H 1 7.521 0.001 . 2 . . . . . 19 NH2 HN2 . 51389 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 51389 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name INF2-2-19_25H _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 8 '2D DQF-COSY' . . . 51389 2 9 '2D 1H-1H TOCSY' . . . 51389 2 10 '2D 1H-1H NOESY' . . . 51389 2 11 '2D 1H-13C HSQC aliphatic' . . . 51389 2 12 '2D 1H-13C HSQC aromatic' . . . 51389 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 2 $software_2 . . 51389 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 . 1 . 1 1 1 SER HA H 1 4.071 0.012 . 1 . . . . . 1 SER HA . 51389 2 2 . 1 . 1 1 1 SER HB2 H 1 3.932 0.006 . 2 . . . . . 1 SER HB2 . 51389 2 3 . 1 . 1 1 1 SER HB3 H 1 3.932 0.006 . 2 . . . . . 1 SER HB3 . 51389 2 4 . 1 . 1 1 1 SER CA C 13 57.649 0.000 . 1 . . . . . 1 SER CA . 51389 2 5 . 1 . 1 1 1 SER CB C 13 64.209 0.000 . 1 . . . . . 1 SER CB . 51389 2 6 . 1 . 1 2 2 VAL HA H 1 4.173 0.003 . 1 . . . . . 2 VAL HA . 51389 2 7 . 1 . 1 2 2 VAL HB H 1 2.094 0.003 . 1 . . . . . 2 VAL HB . 51389 2 8 . 1 . 1 2 2 VAL HG11 H 1 0.954 0.004 . 2 . . . . . 2 VAL QG1 . 51389 2 9 . 1 . 1 2 2 VAL HG12 H 1 0.954 0.004 . 2 . . . . . 2 VAL QG1 . 51389 2 10 . 1 . 1 2 2 VAL HG13 H 1 0.954 0.004 . 2 . . . . . 2 VAL QG1 . 51389 2 11 . 1 . 1 2 2 VAL HG21 H 1 0.947 0.000 . 2 . . . . . 2 VAL QG2 . 51389 2 12 . 1 . 1 2 2 VAL HG22 H 1 0.947 0.000 . 2 . . . . . 2 VAL QG2 . 51389 2 13 . 1 . 1 2 2 VAL HG23 H 1 0.947 0.000 . 2 . . . . . 2 VAL QG2 . 51389 2 14 . 1 . 1 2 2 VAL CA C 13 62.577 0.000 . 1 . . . . . 2 VAL CA . 51389 2 15 . 1 . 1 2 2 VAL CB C 13 32.868 0.000 . 1 . . . . . 2 VAL CB . 51389 2 16 . 1 . 1 2 2 VAL CG1 C 13 20.466 0.000 . 1 . . . . . 2 VAL CG1 . 51389 2 17 . 1 . 1 2 2 VAL CG2 C 13 21.140 0.000 . 1 . . . . . 2 VAL CG2 . 51389 2 18 . 1 . 1 3 3 LYS H H 1 8.448 0.004 . 1 . . . . . 3 LYS H . 51389 2 19 . 1 . 1 3 3 LYS HA H 1 4.290 0.004 . 1 . . . . . 3 LYS HA . 51389 2 20 . 1 . 1 3 3 LYS HB2 H 1 1.764 0.011 . 2 . . . . . 3 LYS HB2 . 51389 2 21 . 1 . 1 3 3 LYS HB3 H 1 1.807 0.000 . 2 . . . . . 3 LYS HB3 . 51389 2 22 . 1 . 1 3 3 LYS HG2 H 1 1.433 0.002 . 2 . . . . . 3 LYS HG2 . 51389 2 23 . 1 . 1 3 3 LYS HG3 H 1 1.433 0.002 . 2 . . . . . 3 LYS HG3 . 51389 2 24 . 1 . 1 3 3 LYS HD2 H 1 1.677 0.004 . 2 . . . . . 3 LYS HD2 . 51389 2 25 . 1 . 1 3 3 LYS HD3 H 1 1.677 0.004 . 2 . . . . . 3 LYS HD3 . 51389 2 26 . 1 . 1 3 3 LYS HE2 H 1 2.989 0.004 . 2 . . . . . 3 LYS HE2 . 51389 2 27 . 1 . 1 3 3 LYS HE3 H 1 2.989 0.004 . 2 . . . . . 3 LYS HE3 . 51389 2 28 . 1 . 1 3 3 LYS CA C 13 56.553 0.000 . 1 . . . . . 3 LYS CA . 51389 2 29 . 1 . 1 3 3 LYS CB C 13 32.811 0.009 . 1 . . . . . 3 LYS CB . 51389 2 30 . 1 . 1 3 3 LYS CG C 13 24.776 0.000 . 1 . . . . . 3 LYS CG . 51389 2 31 . 1 . 1 3 3 LYS CD C 13 29.121 0.000 . 1 . . . . . 3 LYS CD . 51389 2 32 . 1 . 1 4 4 GLU H H 1 8.439 0.001 . 1 . . . . . 4 GLU H . 51389 2 33 . 1 . 1 4 4 GLU HA H 1 4.265 0.001 . 1 . . . . . 4 GLU HA . 51389 2 34 . 1 . 1 4 4 GLU HB2 H 1 1.973 0.003 . 2 . . . . . 4 GLU HB2 . 51389 2 35 . 1 . 1 4 4 GLU HB3 H 1 2.047 0.001 . 2 . . . . . 4 GLU HB3 . 51389 2 36 . 1 . 1 4 4 GLU HG2 H 1 2.277 0.001 . 2 . . . . . 4 GLU HG2 . 51389 2 37 . 1 . 1 4 4 GLU HG3 H 1 2.277 0.001 . 2 . . . . . 4 GLU HG3 . 51389 2 38 . 1 . 1 4 4 GLU CA C 13 57.034 0.000 . 1 . . . . . 4 GLU CA . 51389 2 39 . 1 . 1 4 4 GLU CB C 13 30.337 0.010 . 1 . . . . . 4 GLU CB . 51389 2 40 . 1 . 1 4 4 GLU CG C 13 36.315 0.000 . 1 . . . . . 4 GLU CG . 51389 2 41 . 1 . 1 5 5 GLY H H 1 8.463 0.002 . 1 . . . . . 5 GLY H . 51389 2 42 . 1 . 1 5 5 GLY HA2 H 1 3.956 0.002 . 2 . . . . . 5 GLY HA2 . 51389 2 43 . 1 . 1 5 5 GLY HA3 H 1 3.956 0.002 . 2 . . . . . 5 GLY HA3 . 51389 2 44 . 1 . 1 5 5 GLY CA C 13 45.487 0.000 . 1 . . . . . 5 GLY CA . 51389 2 45 . 1 . 1 6 6 ALA H H 1 8.187 0.001 . 1 . . . . . 6 ALA H . 51389 2 46 . 1 . 1 6 6 ALA HA H 1 4.274 0.004 . 1 . . . . . 6 ALA HA . 51389 2 47 . 1 . 1 6 6 ALA HB1 H 1 1.396 0.003 . 1 . . . . . 6 ALA HB# . 51389 2 48 . 1 . 1 6 6 ALA HB2 H 1 1.396 0.003 . 1 . . . . . 6 ALA HB# . 51389 2 49 . 1 . 1 6 6 ALA HB3 H 1 1.396 0.003 . 1 . . . . . 6 ALA HB# . 51389 2 50 . 1 . 1 6 6 ALA CA C 13 52.988 0.000 . 1 . . . . . 6 ALA CA . 51389 2 51 . 1 . 1 6 6 ALA CB C 13 19.164 0.000 . 1 . . . . . 6 ALA CB . 51389 2 52 . 1 . 1 7 7 GLN H H 1 8.353 0.003 . 1 . . . . . 7 GLN H . 51389 2 53 . 1 . 1 7 7 GLN HA H 1 4.249 0.004 . 1 . . . . . 7 GLN HA . 51389 2 54 . 1 . 1 7 7 GLN HB2 H 1 1.994 0.002 . 2 . . . . . 7 GLN HB2 . 51389 2 55 . 1 . 1 7 7 GLN HB3 H 1 2.088 0.007 . 2 . . . . . 7 GLN HB3 . 51389 2 56 . 1 . 1 7 7 GLN HG2 H 1 2.374 0.004 . 2 . . . . . 7 GLN HG2 . 51389 2 57 . 1 . 1 7 7 GLN HG3 H 1 2.374 0.004 . 2 . . . . . 7 GLN HG3 . 51389 2 58 . 1 . 1 7 7 GLN HE21 H 1 6.877 0.001 . 2 . . . . . 7 GLN HE21 . 51389 2 59 . 1 . 1 7 7 GLN HE22 H 1 7.524 0.001 . 2 . . . . . 7 GLN HE22 . 51389 2 60 . 1 . 1 7 7 GLN CA C 13 57.041 0.000 . 1 . . . . . 7 GLN CA . 51389 2 61 . 1 . 1 7 7 GLN CB C 13 29.167 0.006 . 1 . . . . . 7 GLN CB . 51389 2 62 . 1 . 1 7 7 GLN CG C 13 33.882 0.000 . 1 . . . . . 7 GLN CG . 51389 2 63 . 1 . 1 8 8 ARG H H 1 8.237 0.001 . 1 . . . . . 8 ARG H . 51389 2 64 . 1 . 1 8 8 ARG HA H 1 4.206 0.004 . 1 . . . . . 8 ARG HA . 51389 2 65 . 1 . 1 8 8 ARG HB2 H 1 1.691 0.002 . 2 . . . . . 8 ARG HB2 . 51389 2 66 . 1 . 1 8 8 ARG HB3 H 1 1.691 0.002 . 2 . . . . . 8 ARG HB3 . 51389 2 67 . 1 . 1 8 8 ARG HG2 H 1 1.514 0.005 . 2 . . . . . 8 ARG HG2 . 51389 2 68 . 1 . 1 8 8 ARG HG3 H 1 1.550 0.003 . 2 . . . . . 8 ARG HG3 . 51389 2 69 . 1 . 1 8 8 ARG HD2 H 1 3.113 0.003 . 2 . . . . . 8 ARG HD2 . 51389 2 70 . 1 . 1 8 8 ARG HD3 H 1 3.113 0.003 . 2 . . . . . 8 ARG HD3 . 51389 2 71 . 1 . 1 8 8 ARG CA C 13 56.499 0.000 . 1 . . . . . 8 ARG CA . 51389 2 72 . 1 . 1 8 8 ARG CB C 13 30.551 0.000 . 1 . . . . . 8 ARG CB . 51389 2 73 . 1 . 1 8 8 ARG CG C 13 27.100 0.003 . 1 . . . . . 8 ARG CG . 51389 2 74 . 1 . 1 8 8 ARG CD C 13 43.322 0.000 . 1 . . . . . 8 ARG CD . 51389 2 75 . 1 . 1 9 9 LYS H H 1 8.210 0.003 . 1 . . . . . 9 LYS H . 51389 2 76 . 1 . 1 9 9 LYS HA H 1 4.223 0.013 . 1 . . . . . 9 LYS HA . 51389 2 77 . 1 . 1 9 9 LYS HB2 H 1 1.682 0.002 . 2 . . . . . 9 LYS HB2 . 51389 2 78 . 1 . 1 9 9 LYS HB3 H 1 1.682 0.002 . 2 . . . . . 9 LYS HB3 . 51389 2 79 . 1 . 1 9 9 LYS HG2 H 1 1.242 0.005 . 2 . . . . . 9 LYS HG2 . 51389 2 80 . 1 . 1 9 9 LYS HG3 H 1 1.318 0.004 . 2 . . . . . 9 LYS HG3 . 51389 2 81 . 1 . 1 9 9 LYS HD2 H 1 1.596 0.002 . 2 . . . . . 9 LYS HD2 . 51389 2 82 . 1 . 1 9 9 LYS HD3 H 1 1.596 0.002 . 2 . . . . . 9 LYS HD3 . 51389 2 83 . 1 . 1 9 9 LYS HE2 H 1 2.901 0.002 . 2 . . . . . 9 LYS HE2 . 51389 2 84 . 1 . 1 9 9 LYS HE3 H 1 2.901 0.002 . 2 . . . . . 9 LYS HE3 . 51389 2 85 . 1 . 1 9 9 LYS CA C 13 56.324 0.000 . 1 . . . . . 9 LYS CA . 51389 2 86 . 1 . 1 9 9 LYS CB C 13 32.821 0.000 . 1 . . . . . 9 LYS CB . 51389 2 87 . 1 . 1 9 9 LYS CG C 13 24.732 0.006 . 1 . . . . . 9 LYS CG . 51389 2 88 . 1 . 1 9 9 LYS CD C 13 29.096 0.000 . 1 . . . . . 9 LYS CD . 51389 2 89 . 1 . 1 9 9 LYS CE C 13 42.114 0.000 . 1 . . . . . 9 LYS CE . 51389 2 90 . 1 . 1 10 10 TRP H H 1 8.078 0.002 . 1 . . . . . 10 TRP H . 51389 2 91 . 1 . 1 10 10 TRP HA H 1 4.623 0.003 . 1 . . . . . 10 TRP HA . 51389 2 92 . 1 . 1 10 10 TRP HB2 H 1 3.237 0.003 . 2 . . . . . 10 TRP HB2 . 51389 2 93 . 1 . 1 10 10 TRP HB3 H 1 3.319 0.006 . 2 . . . . . 10 TRP HB3 . 51389 2 94 . 1 . 1 10 10 TRP HD1 H 1 7.260 0.001 . 1 . . . . . 10 TRP HD1 . 51389 2 95 . 1 . 1 10 10 TRP HE1 H 1 10.155 0.003 . 1 . . . . . 10 TRP HE1 . 51389 2 96 . 1 . 1 10 10 TRP HE3 H 1 7.619 0.004 . 1 . . . . . 10 TRP HE3 . 51389 2 97 . 1 . 1 10 10 TRP HZ2 H 1 7.494 0.003 . 1 . . . . . 10 TRP HZ2 . 51389 2 98 . 1 . 1 10 10 TRP HZ3 H 1 7.152 0.003 . 1 . . . . . 10 TRP HZ3 . 51389 2 99 . 1 . 1 10 10 TRP HH2 H 1 7.244 0.003 . 1 . . . . . 10 TRP HH2 . 51389 2 100 . 1 . 1 10 10 TRP CA C 13 57.525 0.000 . 1 . . . . . 10 TRP CA . 51389 2 101 . 1 . 1 10 10 TRP CB C 13 29.637 0.004 . 1 . . . . . 10 TRP CB . 51389 2 102 . 1 . 1 10 10 TRP CD1 C 13 127.359 0.000 . 1 . . . . . 10 TRP CD1 . 51389 2 103 . 1 . 1 10 10 TRP CE3 C 13 121.002 0.000 . 1 . . . . . 10 TRP CE3 . 51389 2 104 . 1 . 1 10 10 TRP CZ2 C 13 114.613 0.000 . 1 . . . . . 10 TRP CZ2 . 51389 2 105 . 1 . 1 10 10 TRP CZ3 C 13 122.107 0.000 . 1 . . . . . 10 TRP CZ3 . 51389 2 106 . 1 . 1 10 10 TRP CH2 C 13 124.712 0.000 . 1 . . . . . 10 TRP CH2 . 51389 2 107 . 1 . 1 11 11 ALA H H 1 8.023 0.003 . 1 . . . . . 11 ALA H . 51389 2 108 . 1 . 1 11 11 ALA HA H 1 4.172 0.003 . 1 . . . . . 11 ALA HA . 51389 2 109 . 1 . 1 11 11 ALA HB1 H 1 1.315 0.003 . 1 . . . . . 11 ALA HB# . 51389 2 110 . 1 . 1 11 11 ALA HB2 H 1 1.315 0.003 . 1 . . . . . 11 ALA HB# . 51389 2 111 . 1 . 1 11 11 ALA HB3 H 1 1.315 0.003 . 1 . . . . . 11 ALA HB# . 51389 2 112 . 1 . 1 11 11 ALA CA C 13 52.796 0.000 . 1 . . . . . 11 ALA CA . 51389 2 113 . 1 . 1 11 11 ALA CB C 13 19.344 0.000 . 1 . . . . . 11 ALA CB . 51389 2 114 . 1 . 1 12 12 ALA H H 1 8.005 0.001 . 1 . . . . . 12 ALA H . 51389 2 115 . 1 . 1 12 12 ALA HA H 1 4.194 0.003 . 1 . . . . . 12 ALA HA . 51389 2 116 . 1 . 1 12 12 ALA HB1 H 1 1.370 0.002 . 1 . . . . . 12 ALA HB# . 51389 2 117 . 1 . 1 12 12 ALA HB2 H 1 1.370 0.002 . 1 . . . . . 12 ALA HB# . 51389 2 118 . 1 . 1 12 12 ALA HB3 H 1 1.370 0.002 . 1 . . . . . 12 ALA HB# . 51389 2 119 . 1 . 1 12 12 ALA CA C 13 52.713 0.000 . 1 . . . . . 12 ALA CA . 51389 2 120 . 1 . 1 12 12 ALA CB C 13 19.024 0.000 . 1 . . . . . 12 ALA CB . 51389 2 121 . 1 . 1 13 13 LEU H H 1 8.032 0.002 . 1 . . . . . 13 LEU H . 51389 2 122 . 1 . 1 13 13 LEU HA H 1 4.268 0.002 . 1 . . . . . 13 LEU HA . 51389 2 123 . 1 . 1 13 13 LEU HB2 H 1 1.600 0.008 . 2 . . . . . 13 LEU HB2 . 51389 2 124 . 1 . 1 13 13 LEU HB3 H 1 1.662 0.003 . 2 . . . . . 13 LEU HB3 . 51389 2 125 . 1 . 1 13 13 LEU HG H 1 1.643 0.000 . 1 . . . . . 13 LEU HG . 51389 2 126 . 1 . 1 13 13 LEU HD11 H 1 0.892 0.016 . 2 . . . . . 13 LEU QD1 . 51389 2 127 . 1 . 1 13 13 LEU HD12 H 1 0.892 0.016 . 2 . . . . . 13 LEU QD1 . 51389 2 128 . 1 . 1 13 13 LEU HD13 H 1 0.892 0.016 . 2 . . . . . 13 LEU QD1 . 51389 2 129 . 1 . 1 13 13 LEU HD21 H 1 0.917 0.005 . 2 . . . . . 13 LEU QD2 . 51389 2 130 . 1 . 1 13 13 LEU HD22 H 1 0.917 0.005 . 2 . . . . . 13 LEU QD2 . 51389 2 131 . 1 . 1 13 13 LEU HD23 H 1 0.917 0.005 . 2 . . . . . 13 LEU QD2 . 51389 2 132 . 1 . 1 13 13 LEU CA C 13 55.624 0.000 . 1 . . . . . 13 LEU CA . 51389 2 133 . 1 . 1 13 13 LEU CB C 13 42.291 0.009 . 1 . . . . . 13 LEU CB . 51389 2 134 . 1 . 1 13 13 LEU CG C 13 27.005 0.000 . 1 . . . . . 13 LEU CG . 51389 2 135 . 1 . 1 13 13 LEU CD1 C 13 23.574 0.000 . 1 . . . . . 13 LEU CD1 . 51389 2 136 . 1 . 1 13 13 LEU CD2 C 13 24.956 0.000 . 1 . . . . . 13 LEU CD2 . 51389 2 137 . 1 . 1 14 14 LYS H H 1 8.177 0.005 . 1 . . . . . 14 LYS H . 51389 2 138 . 1 . 1 14 14 LYS HA H 1 4.226 0.007 . 1 . . . . . 14 LYS HA . 51389 2 139 . 1 . 1 14 14 LYS HB2 H 1 1.745 0.005 . 2 . . . . . 14 LYS HB2 . 51389 2 140 . 1 . 1 14 14 LYS HB3 H 1 1.801 0.008 . 2 . . . . . 14 LYS HB3 . 51389 2 141 . 1 . 1 14 14 LYS HG2 H 1 1.396 0.000 . 2 . . . . . 14 LYS HG2 . 51389 2 142 . 1 . 1 14 14 LYS HG3 H 1 1.396 0.000 . 2 . . . . . 14 LYS HG3 . 51389 2 143 . 1 . 1 14 14 LYS HD2 H 1 1.659 0.000 . 2 . . . . . 14 LYS HD2 . 51389 2 144 . 1 . 1 14 14 LYS HD3 H 1 1.659 0.000 . 2 . . . . . 14 LYS HD3 . 51389 2 145 . 1 . 1 14 14 LYS HE2 H 1 2.973 0.005 . 2 . . . . . 14 LYS HE2 . 51389 2 146 . 1 . 1 14 14 LYS HE3 H 1 2.973 0.005 . 2 . . . . . 14 LYS HE3 . 51389 2 147 . 1 . 1 14 14 LYS CA C 13 56.316 0.000 . 1 . . . . . 14 LYS CA . 51389 2 148 . 1 . 1 14 14 LYS CB C 13 32.904 0.015 . 1 . . . . . 14 LYS CB . 51389 2 149 . 1 . 1 14 14 LYS CG C 13 24.748 0.000 . 1 . . . . . 14 LYS CG . 51389 2 150 . 1 . 1 14 14 LYS CD C 13 29.108 0.000 . 1 . . . . . 14 LYS CD . 51389 2 151 . 1 . 1 14 14 LYS CE C 13 42.168 0.000 . 1 . . . . . 14 LYS CE . 51389 2 152 . 1 . 1 15 15 GLU H H 1 8.249 0.002 . 1 . . . . . 15 GLU H . 51389 2 153 . 1 . 1 15 15 GLU HA H 1 4.216 0.002 . 1 . . . . . 15 GLU HA . 51389 2 154 . 1 . 1 15 15 GLU HB2 H 1 1.948 0.001 . 2 . . . . . 15 GLU HB2 . 51389 2 155 . 1 . 1 15 15 GLU HB3 H 1 2.028 0.002 . 2 . . . . . 15 GLU HB3 . 51389 2 156 . 1 . 1 15 15 GLU HG2 H 1 2.259 0.000 . 2 . . . . . 15 GLU HG2 . 51389 2 157 . 1 . 1 15 15 GLU HG3 H 1 2.259 0.000 . 2 . . . . . 15 GLU HG3 . 51389 2 158 . 1 . 1 15 15 GLU CA C 13 56.823 0.000 . 1 . . . . . 15 GLU CA . 51389 2 159 . 1 . 1 15 15 GLU CB C 13 30.390 0.013 . 1 . . . . . 15 GLU CB . 51389 2 160 . 1 . 1 15 15 GLU CG C 13 36.308 0.000 . 1 . . . . . 15 GLU CG . 51389 2 161 . 1 . 1 16 16 LYS H H 1 8.265 0.003 . 1 . . . . . 16 LYS H . 51389 2 162 . 1 . 1 16 16 LYS HA H 1 4.271 0.002 . 1 . . . . . 16 LYS HA . 51389 2 163 . 1 . 1 16 16 LYS HB2 H 1 1.777 0.005 . 2 . . . . . 16 LYS HB2 . 51389 2 164 . 1 . 1 16 16 LYS HB3 H 1 1.826 0.010 . 2 . . . . . 16 LYS HB3 . 51389 2 165 . 1 . 1 16 16 LYS HG2 H 1 1.418 0.008 . 2 . . . . . 16 LYS HG2 . 51389 2 166 . 1 . 1 16 16 LYS HG3 H 1 1.418 0.008 . 2 . . . . . 16 LYS HG3 . 51389 2 167 . 1 . 1 16 16 LYS HD2 H 1 1.675 0.003 . 2 . . . . . 16 LYS HD2 . 51389 2 168 . 1 . 1 16 16 LYS HD3 H 1 1.675 0.003 . 2 . . . . . 16 LYS HD3 . 51389 2 169 . 1 . 1 16 16 LYS HE2 H 1 2.987 0.001 . 2 . . . . . 16 LYS HE2 . 51389 2 170 . 1 . 1 16 16 LYS HE3 H 1 2.987 0.001 . 2 . . . . . 16 LYS HE3 . 51389 2 171 . 1 . 1 16 16 LYS CA C 13 56.457 0.000 . 1 . . . . . 16 LYS CA . 51389 2 172 . 1 . 1 16 16 LYS CB C 13 32.900 0.008 . 1 . . . . . 16 LYS CB . 51389 2 173 . 1 . 1 16 16 LYS CG C 13 24.771 0.000 . 1 . . . . . 16 LYS CG . 51389 2 174 . 1 . 1 16 16 LYS CD C 13 29.116 0.000 . 1 . . . . . 16 LYS CD . 51389 2 175 . 1 . 1 17 17 LEU H H 1 8.289 0.001 . 1 . . . . . 17 LEU H . 51389 2 176 . 1 . 1 17 17 LEU HA H 1 4.340 0.002 . 1 . . . . . 17 LEU HA . 51389 2 177 . 1 . 1 17 17 LEU HB2 H 1 1.609 0.000 . 2 . . . . . 17 LEU HB2 . 51389 2 178 . 1 . 1 17 17 LEU HB3 H 1 1.684 0.000 . 2 . . . . . 17 LEU HB3 . 51389 2 179 . 1 . 1 17 17 LEU HG H 1 1.643 0.002 . 1 . . . . . 17 LEU HG . 51389 2 180 . 1 . 1 17 17 LEU HD11 H 1 0.872 0.008 . 2 . . . . . 17 LEU QD1 . 51389 2 181 . 1 . 1 17 17 LEU HD12 H 1 0.872 0.008 . 2 . . . . . 17 LEU QD1 . 51389 2 182 . 1 . 1 17 17 LEU HD13 H 1 0.872 0.008 . 2 . . . . . 17 LEU QD1 . 51389 2 183 . 1 . 1 17 17 LEU HD21 H 1 0.924 0.008 . 2 . . . . . 17 LEU QD2 . 51389 2 184 . 1 . 1 17 17 LEU HD22 H 1 0.924 0.008 . 2 . . . . . 17 LEU QD2 . 51389 2 185 . 1 . 1 17 17 LEU HD23 H 1 0.924 0.008 . 2 . . . . . 17 LEU QD2 . 51389 2 186 . 1 . 1 17 17 LEU CA C 13 55.470 0.000 . 1 . . . . . 17 LEU CA . 51389 2 187 . 1 . 1 17 17 LEU CB C 13 42.245 0.003 . 1 . . . . . 17 LEU CB . 51389 2 188 . 1 . 1 17 17 LEU CG C 13 27.005 0.000 . 1 . . . . . 17 LEU CG . 51389 2 189 . 1 . 1 17 17 LEU CD1 C 13 23.387 0.000 . 1 . . . . . 17 LEU CD1 . 51389 2 190 . 1 . 1 17 17 LEU CD2 C 13 24.956 0.000 . 1 . . . . . 17 LEU CD2 . 51389 2 191 . 1 . 1 18 18 GLY H H 1 8.413 0.003 . 1 . . . . . 18 GLY H . 51389 2 192 . 1 . 1 18 18 GLY HA2 H 1 3.870 0.007 . 2 . . . . . 18 GLY HA2 . 51389 2 193 . 1 . 1 18 18 GLY HA3 H 1 3.927 0.004 . 2 . . . . . 18 GLY HA3 . 51389 2 194 . 1 . 1 18 18 GLY CA C 13 45.038 0.000 . 1 . . . . . 18 GLY CA . 51389 2 195 . 1 . 1 19 19 NH2 HN1 H 1 7.099 0.001 . 2 . . . . . 19 NH2 HN1 . 51389 2 196 . 1 . 1 19 19 NH2 HN2 H 1 7.428 0.003 . 2 . . . . . 19 NH2 HN2 . 51389 2 stop_ save_