################################### # 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 31236 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '1D 1H' . . . 31236 1 2 '2D TOCSY (mix = 15 ms)' . . . 31236 1 3 '2D TOCSY (mix = 60 ms)' . . . 31236 1 4 '2D NOESY (mix = 200 ms)' . . . 31236 1 5 '2D 1H-15N sofastHMQC' . . . 31236 1 6 '3D 1H-1H-15N-NOESY-HSQC (mix = 200 ms)' . . . 31236 1 7 '2D 1H-13C HSQC' . . . 31236 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 GLY H H 1 8 0.005 . 1 . . 1 . A 1 GLY H . 31236 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.23 0.005 . 2 . . 3 . A 1 GLY HA2 . 31236 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.79 0.005 . 2 . . 4 . A 1 GLY HA3 . 31236 1 4 . 1 . 1 1 1 GLY CA C 13 45.4 0.05 . 1 . . 5 . A 1 GLY CA . 31236 1 5 . 1 . 1 1 1 GLY N N 15 110.6 0.05 . 1 . . 2 . A 1 GLY N . 31236 1 6 . 1 . 1 2 2 GLY H H 1 8.87 0.005 . 1 . . 6 . A 2 GLY H . 31236 1 7 . 1 . 1 2 2 GLY HA2 H 1 4.44 0.005 . 2 . . 8 . A 2 GLY HA2 . 31236 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.91 0.005 . 2 . . 9 . A 2 GLY HA3 . 31236 1 9 . 1 . 1 2 2 GLY CA C 13 46.8 0.05 . 1 . . 10 . A 2 GLY CA . 31236 1 10 . 1 . 1 2 2 GLY N N 15 111.6 0.05 . 1 . . 7 . A 2 GLY N . 31236 1 11 . 1 . 1 3 3 LYS H H 1 8.7 0.005 . 1 . . 11 . A 3 LYS H . 31236 1 12 . 1 . 1 3 3 LYS HA H 1 4.68 0.005 . 1 . . 13 . A 3 LYS HA . 31236 1 13 . 1 . 1 3 3 LYS HB2 H 1 1.72 0.005 . 2 . . 16 . A 3 LYS HB2 . 31236 1 14 . 1 . 1 3 3 LYS HB3 H 1 1.78 0.005 . 2 . . 15 . A 3 LYS HB3 . 31236 1 15 . 1 . 1 3 3 LYS HG2 H 1 1.42 0.005 . 2 . . 19 . A 3 LYS HG2 . 31236 1 16 . 1 . 1 3 3 LYS HG3 H 1 1.5 0.005 . 2 . . 18 . A 3 LYS HG3 . 31236 1 17 . 1 . 1 3 3 LYS HD2 H 1 1.68 0.005 . 2 . . 22 . A 3 LYS HD2 . 31236 1 18 . 1 . 1 3 3 LYS HD3 H 1 1.68 0.005 . 2 . . 21 . A 3 LYS HD3 . 31236 1 19 . 1 . 1 3 3 LYS HE2 H 1 3 0.005 . 2 . . 25 . A 3 LYS HE2 . 31236 1 20 . 1 . 1 3 3 LYS HE3 H 1 3 0.005 . 2 . . 24 . A 3 LYS HE3 . 31236 1 21 . 1 . 1 3 3 LYS HZ1 H 1 7.52 0.005 . 1 . . 27 . A 3 LYS HZ1 . 31236 1 22 . 1 . 1 3 3 LYS HZ2 H 1 7.52 0.005 . 1 . . 28 . A 3 LYS HZ2 . 31236 1 23 . 1 . 1 3 3 LYS HZ3 H 1 7.52 0.005 . 1 . . 29 . A 3 LYS HZ3 . 31236 1 24 . 1 . 1 3 3 LYS CA C 13 55.1 0.05 . 1 . . 14 . A 3 LYS CA . 31236 1 25 . 1 . 1 3 3 LYS CB C 13 33.7 0.05 . 1 . . 17 . A 3 LYS CB . 31236 1 26 . 1 . 1 3 3 LYS CG C 13 24.7 0.05 . 1 . . 20 . A 3 LYS CG . 31236 1 27 . 1 . 1 3 3 LYS CD C 13 28.8 0.05 . 1 . . 23 . A 3 LYS CD . 31236 1 28 . 1 . 1 3 3 LYS CE C 13 41.9 0.05 . 1 . . 26 . A 3 LYS CE . 31236 1 29 . 1 . 1 3 3 LYS N N 15 129.2 0.05 . 1 . . 12 . A 3 LYS N . 31236 1 30 . 1 . 1 3 3 LYS NZ N 15 33.6 0.05 . 1 . . 30 . A 3 LYS NZ . 31236 1 31 . 1 . 1 4 4 GLY H H 1 8.07 0.005 . 1 . . 31 . A 4 GLY H . 31236 1 32 . 1 . 1 4 4 GLY HA2 H 1 4.11 0.005 . 2 . . 33 . A 4 GLY HA2 . 31236 1 33 . 1 . 1 4 4 GLY HA3 H 1 3.6 0.005 . 2 . . 34 . A 4 GLY HA3 . 31236 1 34 . 1 . 1 4 4 GLY CA C 13 44.9 0.05 . 1 . . 35 . A 4 GLY CA . 31236 1 35 . 1 . 1 4 4 GLY N N 15 108.1 0.05 . 1 . . 32 . A 4 GLY N . 31236 1 36 . 1 . 1 5 5 HIS H H 1 7.87 0.005 . 1 . . 36 . A 5 HIS H . 31236 1 37 . 1 . 1 5 5 HIS HA H 1 4.48 0.005 . 1 . . 38 . A 5 HIS HA . 31236 1 38 . 1 . 1 5 5 HIS HB2 H 1 3.05 0.005 . 2 . . 41 . A 5 HIS HB2 . 31236 1 39 . 1 . 1 5 5 HIS HB3 H 1 3.28 0.005 . 2 . . 40 . A 5 HIS HB3 . 31236 1 40 . 1 . 1 5 5 HIS HD2 H 1 7.33 0.005 . 1 . . 45 . A 5 HIS HD2 . 31236 1 41 . 1 . 1 5 5 HIS HE1 H 1 8.55 0.005 . 1 . . 43 . A 5 HIS HE1 . 31236 1 42 . 1 . 1 5 5 HIS CA C 13 56.3 0.05 . 1 . . 39 . A 5 HIS CA . 31236 1 43 . 1 . 1 5 5 HIS CB C 13 30.6 0.05 . 1 . . 42 . A 5 HIS CB . 31236 1 44 . 1 . 1 5 5 HIS CD2 C 13 119.8 0.05 . 1 . . 46 . A 5 HIS CD2 . 31236 1 45 . 1 . 1 5 5 HIS CE1 C 13 136 0.05 . 1 . . 44 . A 5 HIS CE1 . 31236 1 46 . 1 . 1 5 5 HIS N N 15 116 0.05 . 1 . . 37 . A 5 HIS N . 31236 1 47 . 1 . 1 6 6 VAL H H 1 8.99 0.005 . 1 . . 47 . A 6 VAL H . 31236 1 48 . 1 . 1 6 6 VAL HA H 1 4.64 0.005 . 1 . . 49 . A 6 VAL HA . 31236 1 49 . 1 . 1 6 6 VAL HB H 1 1.58 0.005 . 1 . . 51 . A 6 VAL HB . 31236 1 50 . 1 . 1 6 6 VAL HG11 H 1 1.03 0.005 . 2 . . 53 . A 6 VAL HG11 . 31236 1 51 . 1 . 1 6 6 VAL HG12 H 1 1.03 0.005 . 2 . . 54 . A 6 VAL HG12 . 31236 1 52 . 1 . 1 6 6 VAL HG13 H 1 1.03 0.005 . 2 . . 55 . A 6 VAL HG13 . 31236 1 53 . 1 . 1 6 6 VAL HG21 H 1 0.76 0.005 . 2 . . 56 . A 6 VAL HG21 . 31236 1 54 . 1 . 1 6 6 VAL HG22 H 1 0.76 0.005 . 2 . . 57 . A 6 VAL HG22 . 31236 1 55 . 1 . 1 6 6 VAL HG23 H 1 0.76 0.005 . 2 . . 58 . A 6 VAL HG23 . 31236 1 56 . 1 . 1 6 6 VAL CA C 13 59.5 0.05 . 1 . . 50 . A 6 VAL CA . 31236 1 57 . 1 . 1 6 6 VAL CB C 13 33.1 0.05 . 1 . . 52 . A 6 VAL CB . 31236 1 58 . 1 . 1 6 6 VAL CG1 C 13 21 0.05 . 2 . . 59 . A 6 VAL CG1 . 31236 1 59 . 1 . 1 6 6 VAL CG2 C 13 20.3 0.05 . 2 . . 60 . A 6 VAL CG2 . 31236 1 60 . 1 . 1 6 6 VAL N N 15 124.4 0.05 . 1 . . 48 . A 6 VAL N . 31236 1 61 . 1 . 1 7 7 PRO HA H 1 4.18 0.005 . 1 . . 61 . A 7 PRO HA . 31236 1 62 . 1 . 1 7 7 PRO HB2 H 1 1.65 0.005 . 2 . . 64 . A 7 PRO HB2 . 31236 1 63 . 1 . 1 7 7 PRO HB3 H 1 2.04 0.005 . 2 . . 63 . A 7 PRO HB3 . 31236 1 64 . 1 . 1 7 7 PRO HG2 H 1 2.01 0.005 . 2 . . 67 . A 7 PRO HG2 . 31236 1 65 . 1 . 1 7 7 PRO HG3 H 1 2.18 0.005 . 2 . . 66 . A 7 PRO HG3 . 31236 1 66 . 1 . 1 7 7 PRO HD2 H 1 3.82 0.005 . 2 . . 70 . A 7 PRO HD2 . 31236 1 67 . 1 . 1 7 7 PRO HD3 H 1 4.1 0.005 . 2 . . 69 . A 7 PRO HD3 . 31236 1 68 . 1 . 1 7 7 PRO CA C 13 63.5 0.05 . 1 . . 62 . A 7 PRO CA . 31236 1 69 . 1 . 1 7 7 PRO CB C 13 32 0.05 . 1 . . 65 . A 7 PRO CB . 31236 1 70 . 1 . 1 7 7 PRO CG C 13 27.8 0.05 . 1 . . 68 . A 7 PRO CG . 31236 1 71 . 1 . 1 7 7 PRO CD C 13 51 0.05 . 1 . . 71 . A 7 PRO CD . 31236 1 72 . 1 . 1 8 8 GLU H H 1 8.07 0.005 . 1 . . 72 . A 8 GLU H . 31236 1 73 . 1 . 1 8 8 GLU HA H 1 4.21 0.005 . 1 . . 74 . A 8 GLU HA . 31236 1 74 . 1 . 1 8 8 GLU HB2 H 1 1.55 0.005 . 2 . . 77 . A 8 GLU HB2 . 31236 1 75 . 1 . 1 8 8 GLU HB3 H 1 1.55 0.005 . 2 . . 76 . A 8 GLU HB3 . 31236 1 76 . 1 . 1 8 8 GLU HG2 H 1 1.86 0.005 . 2 . . 80 . A 8 GLU HG2 . 31236 1 77 . 1 . 1 8 8 GLU HG3 H 1 1.91 0.005 . 2 . . 79 . A 8 GLU HG3 . 31236 1 78 . 1 . 1 8 8 GLU CA C 13 55 0.05 . 1 . . 75 . A 8 GLU CA . 31236 1 79 . 1 . 1 8 8 GLU CB C 13 28.7 0.05 . 1 . . 78 . A 8 GLU CB . 31236 1 80 . 1 . 1 8 8 GLU CG C 13 35.2 0.05 . 1 . . 81 . A 8 GLU CG . 31236 1 81 . 1 . 1 8 8 GLU N N 15 120.1 0.05 . 1 . . 73 . A 8 GLU N . 31236 1 82 . 1 . 1 9 9 TYR H H 1 7.96 0.005 . 1 . . 82 . A 9 TYR H . 31236 1 83 . 1 . 1 9 9 TYR HA H 1 4.4 0.005 . 1 . . 84 . A 9 TYR HA . 31236 1 84 . 1 . 1 9 9 TYR HB2 H 1 2.9 0.005 . 2 . . 87 . A 9 TYR HB2 . 31236 1 85 . 1 . 1 9 9 TYR HB3 H 1 2.9 0.005 . 2 . . 86 . A 9 TYR HB3 . 31236 1 86 . 1 . 1 9 9 TYR HD1 H 1 7.02 0.005 . 3 . . 89 . A 9 TYR HD1 . 31236 1 87 . 1 . 1 9 9 TYR HD2 H 1 7.02 0.005 . 3 . . 90 . A 9 TYR HD2 . 31236 1 88 . 1 . 1 9 9 TYR HE1 H 1 6.77 0.005 . 3 . . 93 . A 9 TYR HE1 . 31236 1 89 . 1 . 1 9 9 TYR HE2 H 1 6.77 0.005 . 3 . . 94 . A 9 TYR HE2 . 31236 1 90 . 1 . 1 9 9 TYR CA C 13 58.1 0.05 . 1 . . 85 . A 9 TYR CA . 31236 1 91 . 1 . 1 9 9 TYR CB C 13 38.2 0.05 . 1 . . 88 . A 9 TYR CB . 31236 1 92 . 1 . 1 9 9 TYR CD1 C 13 132.9 0.05 . 3 . . 91 . A 9 TYR CD1 . 31236 1 93 . 1 . 1 9 9 TYR CD2 C 13 132.9 0.05 . 3 . . 92 . A 9 TYR CD2 . 31236 1 94 . 1 . 1 9 9 TYR CE1 C 13 117.9 0.05 . 3 . . 95 . A 9 TYR CE1 . 31236 1 95 . 1 . 1 9 9 TYR CE2 C 13 117.9 0.05 . 3 . . 96 . A 9 TYR CE2 . 31236 1 96 . 1 . 1 9 9 TYR N N 15 120.3 0.05 . 1 . . 83 . A 9 TYR N . 31236 1 97 . 1 . 1 10 10 PHE H H 1 7.78 0.005 . 1 . . 97 . A 10 PHE H . 31236 1 98 . 1 . 1 10 10 PHE HA H 1 4.54 0.005 . 1 . . 99 . A 10 PHE HA . 31236 1 99 . 1 . 1 10 10 PHE HB2 H 1 2.98 0.005 . 2 . . 102 . A 10 PHE HB2 . 31236 1 100 . 1 . 1 10 10 PHE HB3 H 1 3.01 0.005 . 2 . . 101 . A 10 PHE HB3 . 31236 1 101 . 1 . 1 10 10 PHE HD1 H 1 7.08 0.005 . 3 . . 104 . A 10 PHE HD1 . 31236 1 102 . 1 . 1 10 10 PHE HD2 H 1 7.08 0.005 . 3 . . 105 . A 10 PHE HD2 . 31236 1 103 . 1 . 1 10 10 PHE HE1 H 1 7.2 0.005 . 3 . . 108 . A 10 PHE HE1 . 31236 1 104 . 1 . 1 10 10 PHE HE2 H 1 7.2 0.005 . 3 . . 109 . A 10 PHE HE2 . 31236 1 105 . 1 . 1 10 10 PHE HZ H 1 7.22 0.005 . 1 . . 112 . A 10 PHE HZ . 31236 1 106 . 1 . 1 10 10 PHE CA C 13 57 0.05 . 1 . . 100 . A 10 PHE CA . 31236 1 107 . 1 . 1 10 10 PHE CB C 13 39.2 0.05 . 1 . . 103 . A 10 PHE CB . 31236 1 108 . 1 . 1 10 10 PHE CD1 C 13 131.6 0.05 . 3 . . 106 . A 10 PHE CD1 . 31236 1 109 . 1 . 1 10 10 PHE CD2 C 13 131.6 0.05 . 3 . . 107 . A 10 PHE CD2 . 31236 1 110 . 1 . 1 10 10 PHE CE1 C 13 131 0.05 . 3 . . 110 . A 10 PHE CE1 . 31236 1 111 . 1 . 1 10 10 PHE CE2 C 13 131 0.05 . 3 . . 111 . A 10 PHE CE2 . 31236 1 112 . 1 . 1 10 10 PHE CZ C 13 129.5 0.05 . 1 . . 113 . A 10 PHE CZ . 31236 1 113 . 1 . 1 10 10 PHE N N 15 121.2 0.05 . 1 . . 98 . A 10 PHE N . 31236 1 114 . 1 . 1 11 11 VAL H H 1 7.77 0.005 . 1 . . 114 . A 11 VAL H . 31236 1 115 . 1 . 1 11 11 VAL HA H 1 3.97 0.005 . 1 . . 116 . A 11 VAL HA . 31236 1 116 . 1 . 1 11 11 VAL HB H 1 1.9 0.005 . 1 . . 118 . A 11 VAL HB . 31236 1 117 . 1 . 1 11 11 VAL HG11 H 1 0.82 0.005 . 2 . . 120 . A 11 VAL HG11 . 31236 1 118 . 1 . 1 11 11 VAL HG12 H 1 0.82 0.005 . 2 . . 121 . A 11 VAL HG12 . 31236 1 119 . 1 . 1 11 11 VAL HG13 H 1 0.82 0.005 . 2 . . 122 . A 11 VAL HG13 . 31236 1 120 . 1 . 1 11 11 VAL HG21 H 1 0.78 0.005 . 2 . . 123 . A 11 VAL HG21 . 31236 1 121 . 1 . 1 11 11 VAL HG22 H 1 0.78 0.005 . 2 . . 124 . A 11 VAL HG22 . 31236 1 122 . 1 . 1 11 11 VAL HG23 H 1 0.78 0.005 . 2 . . 125 . A 11 VAL HG23 . 31236 1 123 . 1 . 1 11 11 VAL CA C 13 61.5 0.05 . 1 . . 117 . A 11 VAL CA . 31236 1 124 . 1 . 1 11 11 VAL CB C 13 33 0.05 . 1 . . 119 . A 11 VAL CB . 31236 1 125 . 1 . 1 11 11 VAL CG1 C 13 20.8 0.05 . 2 . . 126 . A 11 VAL CG1 . 31236 1 126 . 1 . 1 11 11 VAL CG2 C 13 20.5 0.05 . 2 . . 127 . A 11 VAL CG2 . 31236 1 127 . 1 . 1 11 11 VAL N N 15 122.9 0.05 . 1 . . 115 . A 11 VAL N . 31236 1 128 . 1 . 1 12 12 ARG H H 1 8.25 0.005 . 1 . . 128 . A 12 ARG H . 31236 1 129 . 1 . 1 12 12 ARG HA H 1 4.15 0.005 . 1 . . 130 . A 12 ARG HA . 31236 1 130 . 1 . 1 12 12 ARG HB2 H 1 1.76 0.005 . 2 . . 133 . A 12 ARG HB2 . 31236 1 131 . 1 . 1 12 12 ARG HB3 H 1 1.8 0.005 . 2 . . 132 . A 12 ARG HB3 . 31236 1 132 . 1 . 1 12 12 ARG HG2 H 1 1.59 0.005 . 2 . . 136 . A 12 ARG HG2 . 31236 1 133 . 1 . 1 12 12 ARG HG3 H 1 1.66 0.005 . 2 . . 135 . A 12 ARG HG3 . 31236 1 134 . 1 . 1 12 12 ARG HD2 H 1 3.21 0.005 . 2 . . 139 . A 12 ARG HD2 . 31236 1 135 . 1 . 1 12 12 ARG HD3 H 1 3.21 0.005 . 2 . . 138 . A 12 ARG HD3 . 31236 1 136 . 1 . 1 12 12 ARG HE H 1 7.24 0.005 . 1 . . 141 . A 12 ARG HE . 31236 1 137 . 1 . 1 12 12 ARG CA C 13 56.6 0.05 . 1 . . 131 . A 12 ARG CA . 31236 1 138 . 1 . 1 12 12 ARG CB C 13 30.1 0.05 . 1 . . 134 . A 12 ARG CB . 31236 1 139 . 1 . 1 12 12 ARG CG C 13 26.8 0.05 . 1 . . 137 . A 12 ARG CG . 31236 1 140 . 1 . 1 12 12 ARG CD C 13 43.1 0.05 . 1 . . 140 . A 12 ARG CD . 31236 1 141 . 1 . 1 12 12 ARG N N 15 124.7 0.05 . 1 . . 129 . A 12 ARG N . 31236 1 142 . 1 . 1 12 12 ARG NE N 15 85 0.05 . 1 . . 142 . A 12 ARG NE . 31236 1 143 . 1 . 1 13 13 GLY H H 1 8.54 0.005 . 1 . . 143 . A 13 GLY H . 31236 1 144 . 1 . 1 13 13 GLY HA2 H 1 4.13 0.005 . 2 . . 145 . A 13 GLY HA2 . 31236 1 145 . 1 . 1 13 13 GLY HA3 H 1 3.76 0.005 . 2 . . 146 . A 13 GLY HA3 . 31236 1 146 . 1 . 1 13 13 GLY CA C 13 45.2 0.05 . 1 . . 147 . A 13 GLY CA . 31236 1 147 . 1 . 1 13 13 GLY N N 15 112.2 0.05 . 1 . . 144 . A 13 GLY N . 31236 1 148 . 1 . 1 14 14 ASP H H 1 8.25 0.005 . 1 . . 148 . A 14 ASP H . 31236 1 149 . 1 . 1 14 14 ASP HA H 1 4.74 0.005 . 1 . . 150 . A 14 ASP HA . 31236 1 150 . 1 . 1 14 14 ASP HB2 H 1 2.86 0.005 . 2 . . 153 . A 14 ASP HB2 . 31236 1 151 . 1 . 1 14 14 ASP HB3 H 1 2.87 0.005 . 2 . . 152 . A 14 ASP HB3 . 31236 1 152 . 1 . 1 14 14 ASP CA C 13 52.4 0.05 . 1 . . 151 . A 14 ASP CA . 31236 1 153 . 1 . 1 14 14 ASP CB C 13 38.5 0.05 . 1 . . 154 . A 14 ASP CB . 31236 1 154 . 1 . 1 14 14 ASP N N 15 119.4 0.05 . 1 . . 149 . A 14 ASP N . 31236 1 155 . 1 . 1 15 15 LEU H H 1 8.09 0.005 . 1 . . 155 . A 15 LEU H . 31236 1 156 . 1 . 1 15 15 LEU HA H 1 4.37 0.005 . 1 . . 157 . A 15 LEU HA . 31236 1 157 . 1 . 1 15 15 LEU HB2 H 1 1.58 0.005 . 2 . . 160 . A 15 LEU HB2 . 31236 1 158 . 1 . 1 15 15 LEU HB3 H 1 1.58 0.005 . 2 . . 159 . A 15 LEU HB3 . 31236 1 159 . 1 . 1 15 15 LEU HG H 1 1.59 0.005 . 1 . . 162 . A 15 LEU HG . 31236 1 160 . 1 . 1 15 15 LEU HD11 H 1 0.91 0.005 . 2 . . 164 . A 15 LEU HD11 . 31236 1 161 . 1 . 1 15 15 LEU HD12 H 1 0.91 0.005 . 2 . . 165 . A 15 LEU HD12 . 31236 1 162 . 1 . 1 15 15 LEU HD13 H 1 0.91 0.005 . 2 . . 166 . A 15 LEU HD13 . 31236 1 163 . 1 . 1 15 15 LEU HD21 H 1 0.87 0.005 . 2 . . 167 . A 15 LEU HD21 . 31236 1 164 . 1 . 1 15 15 LEU HD22 H 1 0.87 0.005 . 2 . . 168 . A 15 LEU HD22 . 31236 1 165 . 1 . 1 15 15 LEU HD23 H 1 0.87 0.005 . 2 . . 169 . A 15 LEU HD23 . 31236 1 166 . 1 . 1 15 15 LEU CA C 13 54.6 0.05 . 1 . . 158 . A 15 LEU CA . 31236 1 167 . 1 . 1 15 15 LEU CB C 13 42.3 0.05 . 1 . . 161 . A 15 LEU CB . 31236 1 168 . 1 . 1 15 15 LEU CG C 13 26.7 0.05 . 1 . . 163 . A 15 LEU CG . 31236 1 169 . 1 . 1 15 15 LEU CD1 C 13 24.6 0.05 . 2 . . 170 . A 15 LEU CD1 . 31236 1 170 . 1 . 1 15 15 LEU CD2 C 13 23.4 0.05 . 2 . . 171 . A 15 LEU CD2 . 31236 1 171 . 1 . 1 15 15 LEU N N 15 122 0.05 . 1 . . 156 . A 15 LEU N . 31236 1 172 . 1 . 1 16 16 GLN H H 1 8.43 0.005 . 1 . . 172 . A 16 GLN H . 31236 1 173 . 1 . 1 16 16 GLN HA H 1 4.11 0.005 . 1 . . 174 . A 16 GLN HA . 31236 1 174 . 1 . 1 16 16 GLN HB2 H 1 1.87 0.005 . 2 . . 177 . A 16 GLN HB2 . 31236 1 175 . 1 . 1 16 16 GLN HB3 H 1 1.94 0.005 . 2 . . 176 . A 16 GLN HB3 . 31236 1 176 . 1 . 1 16 16 GLN HG2 H 1 2.07 0.005 . 2 . . 180 . A 16 GLN HG2 . 31236 1 177 . 1 . 1 16 16 GLN HG3 H 1 2.07 0.005 . 2 . . 179 . A 16 GLN HG3 . 31236 1 178 . 1 . 1 16 16 GLN HE21 H 1 7.48 0.005 . 2 . . 182 . A 16 GLN HE21 . 31236 1 179 . 1 . 1 16 16 GLN HE22 H 1 6.83 0.005 . 2 . . 183 . A 16 GLN HE22 . 31236 1 180 . 1 . 1 16 16 GLN CA C 13 55.8 0.05 . 1 . . 175 . A 16 GLN CA . 31236 1 181 . 1 . 1 16 16 GLN CB C 13 29.2 0.05 . 1 . . 178 . A 16 GLN CB . 31236 1 182 . 1 . 1 16 16 GLN CG C 13 33.8 0.05 . 1 . . 181 . A 16 GLN CG . 31236 1 183 . 1 . 1 16 16 GLN N N 15 123.1 0.05 . 1 . . 173 . A 16 GLN N . 31236 1 184 . 1 . 1 16 16 GLN NE2 N 15 113.5 0.05 . 1 . . 184 . A 16 GLN NE2 . 31236 1 185 . 1 . 1 17 17 SER H H 1 7.94 0.005 . 1 . . 185 . A 17 SER H . 31236 1 186 . 1 . 1 17 17 SER HA H 1 4.54 0.005 . 1 . . 187 . A 17 SER HA . 31236 1 187 . 1 . 1 17 17 SER HB2 H 1 3.79 0.005 . 2 . . 190 . A 17 SER HB2 . 31236 1 188 . 1 . 1 17 17 SER HB3 H 1 3.93 0.005 . 2 . . 189 . A 17 SER HB3 . 31236 1 189 . 1 . 1 17 17 SER CA C 13 57.6 0.05 . 1 . . 188 . A 17 SER CA . 31236 1 190 . 1 . 1 17 17 SER CB C 13 64 0.05 . 1 . . 191 . A 17 SER CB . 31236 1 191 . 1 . 1 17 17 SER N N 15 119.1 0.05 . 1 . . 186 . A 17 SER N . 31236 1 192 . 1 . 1 18 18 PHE H H 1 8.6 0.005 . 1 . . 192 . A 18 PHE H . 31236 1 193 . 1 . 1 18 18 PHE HA H 1 5.42 0.005 . 1 . . 194 . A 18 PHE HA . 31236 1 194 . 1 . 1 18 18 PHE HB2 H 1 2.47 0.005 . 2 . . 197 . A 18 PHE HB2 . 31236 1 195 . 1 . 1 18 18 PHE HB3 H 1 2.59 0.005 . 2 . . 196 . A 18 PHE HB3 . 31236 1 196 . 1 . 1 18 18 PHE HD1 H 1 6.84 0.005 . 3 . . 199 . A 18 PHE HD1 . 31236 1 197 . 1 . 1 18 18 PHE HD2 H 1 6.84 0.005 . 3 . . 200 . A 18 PHE HD2 . 31236 1 198 . 1 . 1 18 18 PHE HE1 H 1 7.23 0.005 . 3 . . 203 . A 18 PHE HE1 . 31236 1 199 . 1 . 1 18 18 PHE HE2 H 1 7.23 0.005 . 3 . . 204 . A 18 PHE HE2 . 31236 1 200 . 1 . 1 18 18 PHE HZ H 1 7.23 0.005 . 1 . . 207 . A 18 PHE HZ . 31236 1 201 . 1 . 1 18 18 PHE CA C 13 58.3 0.05 . 1 . . 195 . A 18 PHE CA . 31236 1 202 . 1 . 1 18 18 PHE CB C 13 44.7 0.05 . 1 . . 198 . A 18 PHE CB . 31236 1 203 . 1 . 1 18 18 PHE CD1 C 13 131.3 0.05 . 3 . . 201 . A 18 PHE CD1 . 31236 1 204 . 1 . 1 18 18 PHE CD2 C 13 131.3 0.05 . 3 . . 202 . A 18 PHE CD2 . 31236 1 205 . 1 . 1 18 18 PHE CE1 C 13 131 0.05 . 3 . . 205 . A 18 PHE CE1 . 31236 1 206 . 1 . 1 18 18 PHE CE2 C 13 131 0.05 . 3 . . 206 . A 18 PHE CE2 . 31236 1 207 . 1 . 1 18 18 PHE CZ C 13 129.7 0.05 . 1 . . 208 . A 18 PHE CZ . 31236 1 208 . 1 . 1 18 18 PHE N N 15 119 0.05 . 1 . . 193 . A 18 PHE N . 31236 1 209 . 1 . 1 19 19 TYR H H 1 9.58 0.005 . 1 . . 209 . A 19 TYR H . 31236 1 210 . 1 . 1 19 19 TYR HA H 1 4.87 0.005 . 1 . . 211 . A 19 TYR HA . 31236 1 211 . 1 . 1 19 19 TYR HB2 H 1 3.09 0.005 . 2 . . 214 . A 19 TYR HB2 . 31236 1 212 . 1 . 1 19 19 TYR HB3 H 1 3.09 0.005 . 2 . . 213 . A 19 TYR HB3 . 31236 1 213 . 1 . 1 19 19 TYR HD1 H 1 7.05 0.005 . 3 . . 216 . A 19 TYR HD1 . 31236 1 214 . 1 . 1 19 19 TYR HD2 H 1 7.05 0.005 . 3 . . 217 . A 19 TYR HD2 . 31236 1 215 . 1 . 1 19 19 TYR HE1 H 1 6.82 0.005 . 3 . . 220 . A 19 TYR HE1 . 31236 1 216 . 1 . 1 19 19 TYR HE2 H 1 6.82 0.005 . 3 . . 221 . A 19 TYR HE2 . 31236 1 217 . 1 . 1 19 19 TYR CA C 13 56.6 0.05 . 1 . . 212 . A 19 TYR CA . 31236 1 218 . 1 . 1 19 19 TYR CB C 13 39.8 0.05 . 1 . . 215 . A 19 TYR CB . 31236 1 219 . 1 . 1 19 19 TYR CD1 C 13 133.3 0.05 . 3 . . 218 . A 19 TYR CD1 . 31236 1 220 . 1 . 1 19 19 TYR CD2 C 13 133.3 0.05 . 3 . . 219 . A 19 TYR CD2 . 31236 1 221 . 1 . 1 19 19 TYR CE1 C 13 118 0.05 . 3 . . 222 . A 19 TYR CE1 . 31236 1 222 . 1 . 1 19 19 TYR CE2 C 13 118 0.05 . 3 . . 223 . A 19 TYR CE2 . 31236 1 223 . 1 . 1 19 19 TYR N N 15 118.9 0.05 . 1 . . 210 . A 19 TYR N . 31236 1 224 . 1 . 1 20 20 GLY H H 1 8.54 0.005 . 1 . . 224 . A 20 GLY H . 31236 1 225 . 1 . 1 20 20 GLY HA2 H 1 3.81 0.005 . 2 . . 226 . A 20 GLY HA2 . 31236 1 226 . 1 . 1 20 20 GLY HA3 H 1 3.74 0.005 . 2 . . 227 . A 20 GLY HA3 . 31236 1 227 . 1 . 1 20 20 GLY CA C 13 46.1 0.05 . 1 . . 228 . A 20 GLY CA . 31236 1 228 . 1 . 1 20 20 GLY N N 15 113.6 0.05 . 1 . . 225 . A 20 GLY N . 31236 1 stop_ save_