################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27722 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 ; Additional rows: 105 7 0.82671 14.95639 (171Ile/134Ile)Hd1* (171Ile/134Ile)Cd1 106 51 0.84540 25.16110 (177Leu/135Leu)(Hdb*/Hda*) (177Leu/135Leu)Cd* 107 50 0.75277 23.40624 (177Leu/213Val)(Hda*/Hgb*) (177Leu/213Val)(Cda/Cgb) 108 6 0.73059 14.32032 (240Ile/200Ile)Hd1* (240Ile/200Ile)Cd1 113 79 0.84564 19.97143 (240IleHg2*/127ValHga*/202ValHga*) 114 72 1.12795 22.18189 (243ThrHg2*/116ValHga*/202ValHgb*) ; _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 '3D HNCACB' . . isotropic 27722 1 2 '2D 1H-15N HSQC' . . isotropic 27722 1 3 '3D CCH-TOCSY' . . isotropic 27722 1 4 '3D HCCH-TOCSY' . . isotropic 27722 1 5 '2D 1H-13C HSQC' . . isotropic 27722 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU HD11 H 1 0.28792 . . 2 . . . . . 114 LEU HD1 . 27722 1 2 . 1 1 2 2 LEU HD12 H 1 0.28792 . . 2 . . . . . 114 LEU HD1 . 27722 1 3 . 1 1 2 2 LEU HD13 H 1 0.28792 . . 2 . . . . . 114 LEU HD1 . 27722 1 4 . 1 1 2 2 LEU HD21 H 1 0.75586 . . 2 . . . . . 114 LEU HD2 . 27722 1 5 . 1 1 2 2 LEU HD22 H 1 0.75586 . . 2 . . . . . 114 LEU HD2 . 27722 1 6 . 1 1 2 2 LEU HD23 H 1 0.75586 . . 2 . . . . . 114 LEU HD2 . 27722 1 7 . 1 1 2 2 LEU CD1 C 13 24.19071 . . 2 . . . . . 114 LEU CD1 . 27722 1 8 . 1 1 2 2 LEU CD2 C 13 22.45489 . . 2 . . . . . 114 LEU CD2 . 27722 1 9 . 1 1 3 3 ILE HG21 H 1 0.99828 . . 1 . . . . . 115 ILE HG2 . 27722 1 10 . 1 1 3 3 ILE HG22 H 1 0.99828 . . 1 . . . . . 115 ILE HG2 . 27722 1 11 . 1 1 3 3 ILE HG23 H 1 0.99828 . . 1 . . . . . 115 ILE HG2 . 27722 1 12 . 1 1 3 3 ILE HD11 H 1 0.97030 . . 1 . . . . . 115 ILE HD1 . 27722 1 13 . 1 1 3 3 ILE HD12 H 1 0.97030 . . 1 . . . . . 115 ILE HD1 . 27722 1 14 . 1 1 3 3 ILE HD13 H 1 0.97030 . . 1 . . . . . 115 ILE HD1 . 27722 1 15 . 1 1 3 3 ILE CG2 C 13 17.70213 . . 1 . . . . . 115 ILE CG2 . 27722 1 16 . 1 1 3 3 ILE CD1 C 13 12.75466 . . 1 . . . . . 115 ILE CD1 . 27722 1 17 . 1 1 4 4 VAL HG21 H 1 1.21400 . . 2 . . . . . 116 VAL HG2 . 27722 1 18 . 1 1 4 4 VAL HG22 H 1 1.21400 . . 2 . . . . . 116 VAL HG2 . 27722 1 19 . 1 1 4 4 VAL HG23 H 1 1.21400 . . 2 . . . . . 116 VAL HG2 . 27722 1 20 . 1 1 4 4 VAL CG2 C 13 21.83769 . . 2 . . . . . 116 VAL CG2 . 27722 1 21 . 1 1 8 8 LEU HD11 H 1 0.89383 . . 2 . . . . . 120 LEU HD1 . 27722 1 22 . 1 1 8 8 LEU HD12 H 1 0.89383 . . 2 . . . . . 120 LEU HD1 . 27722 1 23 . 1 1 8 8 LEU HD13 H 1 0.89383 . . 2 . . . . . 120 LEU HD1 . 27722 1 24 . 1 1 8 8 LEU HD21 H 1 1.23710 . . 2 . . . . . 120 LEU HD2 . 27722 1 25 . 1 1 8 8 LEU HD22 H 1 1.23710 . . 2 . . . . . 120 LEU HD2 . 27722 1 26 . 1 1 8 8 LEU HD23 H 1 1.23710 . . 2 . . . . . 120 LEU HD2 . 27722 1 27 . 1 1 8 8 LEU CD1 C 13 26.58645 . . 2 . . . . . 120 LEU CD1 . 27722 1 28 . 1 1 8 8 LEU CD2 C 13 24.56505 . . 2 . . . . . 120 LEU CD2 . 27722 1 29 . 1 1 10 10 LEU HD11 H 1 0.55854 . . 2 . . . . . 122 LEU HD1 . 27722 1 30 . 1 1 10 10 LEU HD12 H 1 0.55854 . . 2 . . . . . 122 LEU HD1 . 27722 1 31 . 1 1 10 10 LEU HD13 H 1 0.55854 . . 2 . . . . . 122 LEU HD1 . 27722 1 32 . 1 1 10 10 LEU HD21 H 1 0.74772 . . 2 . . . . . 122 LEU HD2 . 27722 1 33 . 1 1 10 10 LEU HD22 H 1 0.74772 . . 2 . . . . . 122 LEU HD2 . 27722 1 34 . 1 1 10 10 LEU HD23 H 1 0.74772 . . 2 . . . . . 122 LEU HD2 . 27722 1 35 . 1 1 10 10 LEU CD1 C 13 23.60795 . . 2 . . . . . 122 LEU CD1 . 27722 1 36 . 1 1 10 10 LEU CD2 C 13 26.56772 . . 2 . . . . . 122 LEU CD2 . 27722 1 37 . 1 1 14 14 VAL HG11 H 1 1.03424 . . 2 . . . . . 126 VAL HG1 . 27722 1 38 . 1 1 14 14 VAL HG12 H 1 1.03424 . . 2 . . . . . 126 VAL HG1 . 27722 1 39 . 1 1 14 14 VAL HG13 H 1 1.03424 . . 2 . . . . . 126 VAL HG1 . 27722 1 40 . 1 1 14 14 VAL HG21 H 1 1.04833 . . 2 . . . . . 126 VAL HG2 . 27722 1 41 . 1 1 14 14 VAL HG22 H 1 1.04833 . . 2 . . . . . 126 VAL HG2 . 27722 1 42 . 1 1 14 14 VAL HG23 H 1 1.04833 . . 2 . . . . . 126 VAL HG2 . 27722 1 43 . 1 1 14 14 VAL CG1 C 13 22.61574 . . 2 . . . . . 126 VAL CG1 . 27722 1 44 . 1 1 14 14 VAL CG2 C 13 23.98903 . . 2 . . . . . 126 VAL CG2 . 27722 1 45 . 1 1 15 15 VAL HG21 H 1 0.93265 . . 2 . . . . . 127 VAL HG2 . 27722 1 46 . 1 1 15 15 VAL HG22 H 1 0.93265 . . 2 . . . . . 127 VAL HG2 . 27722 1 47 . 1 1 15 15 VAL HG23 H 1 0.93265 . . 2 . . . . . 127 VAL HG2 . 27722 1 48 . 1 1 15 15 VAL CG2 C 13 21.55393 . . 2 . . . . . 127 VAL CG2 . 27722 1 49 . 1 1 18 18 MET HE1 H 1 1.78643 . . 1 . . . . . 130 MET HE . 27722 1 50 . 1 1 18 18 MET HE2 H 1 1.78643 . . 1 . . . . . 130 MET HE . 27722 1 51 . 1 1 18 18 MET HE3 H 1 1.78643 . . 1 . . . . . 130 MET HE . 27722 1 52 . 1 1 18 18 MET CE C 13 17.66786 . . 1 . . . . . 130 MET CE . 27722 1 53 . 1 1 19 19 LEU HD11 H 1 0.83416 . . 2 . . . . . 131 LEU HD1 . 27722 1 54 . 1 1 19 19 LEU HD12 H 1 0.83416 . . 2 . . . . . 131 LEU HD1 . 27722 1 55 . 1 1 19 19 LEU HD13 H 1 0.83416 . . 2 . . . . . 131 LEU HD1 . 27722 1 56 . 1 1 19 19 LEU HD21 H 1 0.87889 . . 2 . . . . . 131 LEU HD2 . 27722 1 57 . 1 1 19 19 LEU HD22 H 1 0.87889 . . 2 . . . . . 131 LEU HD2 . 27722 1 58 . 1 1 19 19 LEU HD23 H 1 0.87889 . . 2 . . . . . 131 LEU HD2 . 27722 1 59 . 1 1 19 19 LEU CD1 C 13 26.35496 . . 2 . . . . . 131 LEU CD1 . 27722 1 60 . 1 1 19 19 LEU CD2 C 13 24.27596 . . 2 . . . . . 131 LEU CD2 . 27722 1 61 . 1 1 20 20 ILE HG21 H 1 0.93879 . . 1 . . . . . 132 ILE HG2 . 27722 1 62 . 1 1 20 20 ILE HG22 H 1 0.93879 . . 1 . . . . . 132 ILE HG2 . 27722 1 63 . 1 1 20 20 ILE HG23 H 1 0.93879 . . 1 . . . . . 132 ILE HG2 . 27722 1 64 . 1 1 20 20 ILE HD11 H 1 1.21453 . . 1 . . . . . 132 ILE HD1 . 27722 1 65 . 1 1 20 20 ILE HD12 H 1 1.21453 . . 1 . . . . . 132 ILE HD1 . 27722 1 66 . 1 1 20 20 ILE HD13 H 1 1.21453 . . 1 . . . . . 132 ILE HD1 . 27722 1 67 . 1 1 20 20 ILE CG2 C 13 18.13742 . . 1 . . . . . 132 ILE CG2 . 27722 1 68 . 1 1 20 20 ILE CD1 C 13 15.63279 . . 1 . . . . . 132 ILE CD1 . 27722 1 69 . 1 1 21 21 THR HG21 H 1 1.12017 . . 1 . . . . . 133 THR HG2 . 27722 1 70 . 1 1 21 21 THR HG22 H 1 1.12017 . . 1 . . . . . 133 THR HG2 . 27722 1 71 . 1 1 21 21 THR HG23 H 1 1.12017 . . 1 . . . . . 133 THR HG2 . 27722 1 72 . 1 1 21 21 THR CG2 C 13 21.52031 . . 1 . . . . . 133 THR CG2 . 27722 1 73 . 1 1 22 22 ILE HG21 H 1 1.02114 . . 1 . . . . . 134 ILE HG2 . 27722 1 74 . 1 1 22 22 ILE HG22 H 1 1.02114 . . 1 . . . . . 134 ILE HG2 . 27722 1 75 . 1 1 22 22 ILE HG23 H 1 1.02114 . . 1 . . . . . 134 ILE HG2 . 27722 1 76 . 1 1 22 22 ILE CG2 C 13 18.88410 . . 1 . . . . . 134 ILE CG2 . 27722 1 77 . 1 1 23 23 LEU HD21 H 1 0.92515 . . 2 . . . . . 135 LEU HD2 . 27722 1 78 . 1 1 23 23 LEU HD22 H 1 0.92515 . . 2 . . . . . 135 LEU HD2 . 27722 1 79 . 1 1 23 23 LEU HD23 H 1 0.92515 . . 2 . . . . . 135 LEU HD2 . 27722 1 80 . 1 1 23 23 LEU CD2 C 13 24.21289 . . 2 . . . . . 135 LEU CD2 . 27722 1 81 . 1 1 25 25 THR HG21 H 1 1.00179 . . 1 . . . . . 137 THR HG2 . 27722 1 82 . 1 1 25 25 THR HG22 H 1 1.00179 . . 1 . . . . . 137 THR HG2 . 27722 1 83 . 1 1 25 25 THR HG23 H 1 1.00179 . . 1 . . . . . 137 THR HG2 . 27722 1 84 . 1 1 25 25 THR CG2 C 13 21.71565 . . 1 . . . . . 137 THR CG2 . 27722 1 85 . 1 1 26 26 VAL HG11 H 1 1.09489 . . 2 . . . . . 138 VAL HG1 . 27722 1 86 . 1 1 26 26 VAL HG12 H 1 1.09489 . . 2 . . . . . 138 VAL HG1 . 27722 1 87 . 1 1 26 26 VAL HG13 H 1 1.09489 . . 2 . . . . . 138 VAL HG1 . 27722 1 88 . 1 1 26 26 VAL HG21 H 1 1.31491 . . 2 . . . . . 138 VAL HG2 . 27722 1 89 . 1 1 26 26 VAL HG22 H 1 1.31491 . . 2 . . . . . 138 VAL HG2 . 27722 1 90 . 1 1 26 26 VAL HG23 H 1 1.31491 . . 2 . . . . . 138 VAL HG2 . 27722 1 91 . 1 1 26 26 VAL CG1 C 13 24.34627 . . 2 . . . . . 138 VAL CG1 . 27722 1 92 . 1 1 26 26 VAL CG2 C 13 24.69614 . . 2 . . . . . 138 VAL CG2 . 27722 1 93 . 1 1 30 30 ALA HB1 H 1 0.60344 . . 1 . . . . . 142 ALA HB . 27722 1 94 . 1 1 30 30 ALA HB2 H 1 0.60344 . . 1 . . . . . 142 ALA HB . 27722 1 95 . 1 1 30 30 ALA HB3 H 1 0.60344 . . 1 . . . . . 142 ALA HB . 27722 1 96 . 1 1 30 30 ALA CB C 13 20.33046 . . 1 . . . . . 142 ALA CB . 27722 1 97 . 1 1 33 33 ILE HG21 H 1 0.58016 . . 1 . . . . . 145 ILE HG2 . 27722 1 98 . 1 1 33 33 ILE HG22 H 1 0.58016 . . 1 . . . . . 145 ILE HG2 . 27722 1 99 . 1 1 33 33 ILE HG23 H 1 0.58016 . . 1 . . . . . 145 ILE HG2 . 27722 1 100 . 1 1 33 33 ILE HD11 H 1 0.00572 . . 1 . . . . . 145 ILE HD1 . 27722 1 101 . 1 1 33 33 ILE HD12 H 1 0.00572 . . 1 . . . . . 145 ILE HD1 . 27722 1 102 . 1 1 33 33 ILE HD13 H 1 0.00572 . . 1 . . . . . 145 ILE HD1 . 27722 1 103 . 1 1 33 33 ILE CG2 C 13 15.50614 . . 1 . . . . . 145 ILE CG2 . 27722 1 104 . 1 1 33 33 ILE CD1 C 13 13.75171 . . 1 . . . . . 145 ILE CD1 . 27722 1 105 . 1 1 34 34 ALA HB1 H 1 0.68459 . . 1 . . . . . 146 ALA HB . 27722 1 106 . 1 1 34 34 ALA HB2 H 1 0.68459 . . 1 . . . . . 146 ALA HB . 27722 1 107 . 1 1 34 34 ALA HB3 H 1 0.68459 . . 1 . . . . . 146 ALA HB . 27722 1 108 . 1 1 34 34 ALA CB C 13 21.87337 . . 1 . . . . . 146 ALA CB . 27722 1 109 . 1 1 35 35 LEU HD11 H 1 0.66874 . . 2 . . . . . 147 LEU HD1 . 27722 1 110 . 1 1 35 35 LEU HD12 H 1 0.66874 . . 2 . . . . . 147 LEU HD1 . 27722 1 111 . 1 1 35 35 LEU HD13 H 1 0.66874 . . 2 . . . . . 147 LEU HD1 . 27722 1 112 . 1 1 35 35 LEU HD21 H 1 0.75307 . . 2 . . . . . 147 LEU HD2 . 27722 1 113 . 1 1 35 35 LEU HD22 H 1 0.75307 . . 2 . . . . . 147 LEU HD2 . 27722 1 114 . 1 1 35 35 LEU HD23 H 1 0.75307 . . 2 . . . . . 147 LEU HD2 . 27722 1 115 . 1 1 35 35 LEU CD1 C 13 24.16216 . . 2 . . . . . 147 LEU CD1 . 27722 1 116 . 1 1 35 35 LEU CD2 C 13 25.45711 . . 2 . . . . . 147 LEU CD2 . 27722 1 117 . 1 1 43 43 VAL HG11 H 1 0.77334 . . 2 . . . . . 155 VAL HG1 . 27722 1 118 . 1 1 43 43 VAL HG12 H 1 0.77334 . . 2 . . . . . 155 VAL HG1 . 27722 1 119 . 1 1 43 43 VAL HG13 H 1 0.77334 . . 2 . . . . . 155 VAL HG1 . 27722 1 120 . 1 1 43 43 VAL HG21 H 1 1.16907 . . 2 . . . . . 155 VAL HG2 . 27722 1 121 . 1 1 43 43 VAL HG22 H 1 1.16907 . . 2 . . . . . 155 VAL HG2 . 27722 1 122 . 1 1 43 43 VAL HG23 H 1 1.16907 . . 2 . . . . . 155 VAL HG2 . 27722 1 123 . 1 1 43 43 VAL CG1 C 13 20.30544 . . 2 . . . . . 155 VAL CG1 . 27722 1 124 . 1 1 43 43 VAL CG2 C 13 22.84005 . . 2 . . . . . 155 VAL CG2 . 27722 1 125 . 1 1 44 44 ALA HB1 H 1 1.57079 . . 1 . . . . . 156 ALA HB . 27722 1 126 . 1 1 44 44 ALA HB2 H 1 1.57079 . . 1 . . . . . 156 ALA HB . 27722 1 127 . 1 1 44 44 ALA HB3 H 1 1.57079 . . 1 . . . . . 156 ALA HB . 27722 1 128 . 1 1 44 44 ALA CB C 13 19.52591 . . 1 . . . . . 156 ALA CB . 27722 1 129 . 1 1 58 58 VAL HG11 H 1 0.66183 . . 2 . . . . . 170 VAL HG1 . 27722 1 130 . 1 1 58 58 VAL HG12 H 1 0.66183 . . 2 . . . . . 170 VAL HG1 . 27722 1 131 . 1 1 58 58 VAL HG13 H 1 0.66183 . . 2 . . . . . 170 VAL HG1 . 27722 1 132 . 1 1 58 58 VAL HG21 H 1 0.79381 . . 2 . . . . . 170 VAL HG2 . 27722 1 133 . 1 1 58 58 VAL HG22 H 1 0.79381 . . 2 . . . . . 170 VAL HG2 . 27722 1 134 . 1 1 58 58 VAL HG23 H 1 0.79381 . . 2 . . . . . 170 VAL HG2 . 27722 1 135 . 1 1 58 58 VAL CG1 C 13 19.27653 . . 2 . . . . . 170 VAL CG1 . 27722 1 136 . 1 1 58 58 VAL CG2 C 13 21.05554 . . 2 . . . . . 170 VAL CG2 . 27722 1 137 . 1 1 59 59 ILE HG21 H 1 0.14389 . . 1 . . . . . 171 ILE HG2 . 27722 1 138 . 1 1 59 59 ILE HG22 H 1 0.14389 . . 1 . . . . . 171 ILE HG2 . 27722 1 139 . 1 1 59 59 ILE HG23 H 1 0.14389 . . 1 . . . . . 171 ILE HG2 . 27722 1 140 . 1 1 59 59 ILE CG2 C 13 17.80626 . . 1 . . . . . 171 ILE CG2 . 27722 1 141 . 1 1 60 60 VAL HG11 H 1 0.63412 . . 2 . . . . . 172 VAL HG1 . 27722 1 142 . 1 1 60 60 VAL HG12 H 1 0.63412 . . 2 . . . . . 172 VAL HG1 . 27722 1 143 . 1 1 60 60 VAL HG13 H 1 0.63412 . . 2 . . . . . 172 VAL HG1 . 27722 1 144 . 1 1 60 60 VAL HG21 H 1 0.79615 . . 2 . . . . . 172 VAL HG2 . 27722 1 145 . 1 1 60 60 VAL HG22 H 1 0.79615 . . 2 . . . . . 172 VAL HG2 . 27722 1 146 . 1 1 60 60 VAL HG23 H 1 0.79615 . . 2 . . . . . 172 VAL HG2 . 27722 1 147 . 1 1 60 60 VAL CG1 C 13 21.38977 . . 2 . . . . . 172 VAL CG1 . 27722 1 148 . 1 1 60 60 VAL CG2 C 13 21.66276 . . 2 . . . . . 172 VAL CG2 . 27722 1 149 . 1 1 63 63 THR HG21 H 1 1.49739 . . 1 . . . . . 175 THR HG2 . 27722 1 150 . 1 1 63 63 THR HG22 H 1 1.49739 . . 1 . . . . . 175 THR HG2 . 27722 1 151 . 1 1 63 63 THR HG23 H 1 1.49739 . . 1 . . . . . 175 THR HG2 . 27722 1 152 . 1 1 63 63 THR CG2 C 13 21.57786 . . 1 . . . . . 175 THR CG2 . 27722 1 153 . 1 1 77 77 VAL HG11 H 1 0.84875 . . 2 . . . . . 189 VAL HG1 . 27722 1 154 . 1 1 77 77 VAL HG12 H 1 0.84875 . . 2 . . . . . 189 VAL HG1 . 27722 1 155 . 1 1 77 77 VAL HG13 H 1 0.84875 . . 2 . . . . . 189 VAL HG1 . 27722 1 156 . 1 1 77 77 VAL HG21 H 1 1.04100 . . 2 . . . . . 189 VAL HG2 . 27722 1 157 . 1 1 77 77 VAL HG22 H 1 1.04100 . . 2 . . . . . 189 VAL HG2 . 27722 1 158 . 1 1 77 77 VAL HG23 H 1 1.04100 . . 2 . . . . . 189 VAL HG2 . 27722 1 159 . 1 1 77 77 VAL CG1 C 13 21.32471 . . 2 . . . . . 189 VAL CG1 . 27722 1 160 . 1 1 77 77 VAL CG2 C 13 21.56698 . . 2 . . . . . 189 VAL CG2 . 27722 1 161 . 1 1 88 88 ILE HG21 H 1 0.65707 . . 1 . . . . . 200 ILE HG2 . 27722 1 162 . 1 1 88 88 ILE HG22 H 1 0.65707 . . 1 . . . . . 200 ILE HG2 . 27722 1 163 . 1 1 88 88 ILE HG23 H 1 0.65707 . . 1 . . . . . 200 ILE HG2 . 27722 1 164 . 1 1 88 88 ILE CG2 C 13 17.47909 . . 1 . . . . . 200 ILE CG2 . 27722 1 165 . 1 1 91 91 LEU HD11 H 1 0.90686 . . 2 . . . . . 203 LEU HD1 . 27722 1 166 . 1 1 91 91 LEU HD12 H 1 0.90686 . . 2 . . . . . 203 LEU HD1 . 27722 1 167 . 1 1 91 91 LEU HD13 H 1 0.90686 . . 2 . . . . . 203 LEU HD1 . 27722 1 168 . 1 1 91 91 LEU HD21 H 1 0.91060 . . 2 . . . . . 203 LEU HD2 . 27722 1 169 . 1 1 91 91 LEU HD22 H 1 0.91060 . . 2 . . . . . 203 LEU HD2 . 27722 1 170 . 1 1 91 91 LEU HD23 H 1 0.91060 . . 2 . . . . . 203 LEU HD2 . 27722 1 171 . 1 1 91 91 LEU CD1 C 13 23.47388 . . 2 . . . . . 203 LEU CD1 . 27722 1 172 . 1 1 91 91 LEU CD2 C 13 26.43615 . . 2 . . . . . 203 LEU CD2 . 27722 1 173 . 1 1 92 92 VAL HG11 H 1 0.44331 . . 2 . . . . . 204 VAL HG1 . 27722 1 174 . 1 1 92 92 VAL HG12 H 1 0.44331 . . 2 . . . . . 204 VAL HG1 . 27722 1 175 . 1 1 92 92 VAL HG13 H 1 0.44331 . . 2 . . . . . 204 VAL HG1 . 27722 1 176 . 1 1 92 92 VAL HG21 H 1 1.07212 . . 2 . . . . . 204 VAL HG2 . 27722 1 177 . 1 1 92 92 VAL HG22 H 1 1.07212 . . 2 . . . . . 204 VAL HG2 . 27722 1 178 . 1 1 92 92 VAL HG23 H 1 1.07212 . . 2 . . . . . 204 VAL HG2 . 27722 1 179 . 1 1 92 92 VAL CG1 C 13 21.39221 . . 2 . . . . . 204 VAL CG1 . 27722 1 180 . 1 1 92 92 VAL CG2 C 13 20.54607 . . 2 . . . . . 204 VAL CG2 . 27722 1 181 . 1 1 99 99 VAL HG11 H 1 0.45984 . . 2 . . . . . 211 VAL HG1 . 27722 1 182 . 1 1 99 99 VAL HG12 H 1 0.45984 . . 2 . . . . . 211 VAL HG1 . 27722 1 183 . 1 1 99 99 VAL HG13 H 1 0.45984 . . 2 . . . . . 211 VAL HG1 . 27722 1 184 . 1 1 99 99 VAL HG21 H 1 0.82417 . . 2 . . . . . 211 VAL HG2 . 27722 1 185 . 1 1 99 99 VAL HG22 H 1 0.82417 . . 2 . . . . . 211 VAL HG2 . 27722 1 186 . 1 1 99 99 VAL HG23 H 1 0.82417 . . 2 . . . . . 211 VAL HG2 . 27722 1 187 . 1 1 99 99 VAL CG1 C 13 21.23605 . . 2 . . . . . 211 VAL CG1 . 27722 1 188 . 1 1 99 99 VAL CG2 C 13 21.31051 . . 2 . . . . . 211 VAL CG2 . 27722 1 189 . 1 1 100 100 ALA HB1 H 1 1.31392 . . 1 . . . . . 212 ALA HB . 27722 1 190 . 1 1 100 100 ALA HB2 H 1 1.31392 . . 1 . . . . . 212 ALA HB . 27722 1 191 . 1 1 100 100 ALA HB3 H 1 1.31392 . . 1 . . . . . 212 ALA HB . 27722 1 192 . 1 1 100 100 ALA CB C 13 22.27782 . . 1 . . . . . 212 ALA CB . 27722 1 193 . 1 1 101 101 VAL HG11 H 1 0.32876 . . 2 . . . . . 213 VAL HG1 . 27722 1 194 . 1 1 101 101 VAL HG12 H 1 0.32876 . . 2 . . . . . 213 VAL HG1 . 27722 1 195 . 1 1 101 101 VAL HG13 H 1 0.32876 . . 2 . . . . . 213 VAL HG1 . 27722 1 196 . 1 1 101 101 VAL CG1 C 13 20.60036 . . 2 . . . . . 213 VAL CG1 . 27722 1 197 . 1 1 104 104 ALA HB1 H 1 1.38635 . . 1 . . . . . 216 ALA HB . 27722 1 198 . 1 1 104 104 ALA HB2 H 1 1.38635 . . 1 . . . . . 216 ALA HB . 27722 1 199 . 1 1 104 104 ALA HB3 H 1 1.38635 . . 1 . . . . . 216 ALA HB . 27722 1 200 . 1 1 104 104 ALA CB C 13 21.07915 . . 1 . . . . . 216 ALA CB . 27722 1 201 . 1 1 106 106 LEU HD11 H 1 0.85978 . . 2 . . . . . 218 LEU HD1 . 27722 1 202 . 1 1 106 106 LEU HD12 H 1 0.85978 . . 2 . . . . . 218 LEU HD1 . 27722 1 203 . 1 1 106 106 LEU HD13 H 1 0.85978 . . 2 . . . . . 218 LEU HD1 . 27722 1 204 . 1 1 106 106 LEU HD21 H 1 0.89302 . . 2 . . . . . 218 LEU HD2 . 27722 1 205 . 1 1 106 106 LEU HD22 H 1 0.89302 . . 2 . . . . . 218 LEU HD2 . 27722 1 206 . 1 1 106 106 LEU HD23 H 1 0.89302 . . 2 . . . . . 218 LEU HD2 . 27722 1 207 . 1 1 106 106 LEU CD1 C 13 22.35483 . . 2 . . . . . 218 LEU CD1 . 27722 1 208 . 1 1 106 106 LEU CD2 C 13 26.96729 . . 2 . . . . . 218 LEU CD2 . 27722 1 209 . 1 1 107 107 LEU HD11 H 1 0.97119 . . 2 . . . . . 219 LEU HD1 . 27722 1 210 . 1 1 107 107 LEU HD12 H 1 0.97119 . . 2 . . . . . 219 LEU HD1 . 27722 1 211 . 1 1 107 107 LEU HD13 H 1 0.97119 . . 2 . . . . . 219 LEU HD1 . 27722 1 212 . 1 1 107 107 LEU HD21 H 1 1.00380 . . 2 . . . . . 219 LEU HD2 . 27722 1 213 . 1 1 107 107 LEU HD22 H 1 1.00380 . . 2 . . . . . 219 LEU HD2 . 27722 1 214 . 1 1 107 107 LEU HD23 H 1 1.00380 . . 2 . . . . . 219 LEU HD2 . 27722 1 215 . 1 1 107 107 LEU CD1 C 13 24.78923 . . 2 . . . . . 219 LEU CD1 . 27722 1 216 . 1 1 107 107 LEU CD2 C 13 28.58929 . . 2 . . . . . 219 LEU CD2 . 27722 1 217 . 1 1 113 113 VAL HG11 H 1 0.86800 . . 2 . . . . . 225 VAL HG1 . 27722 1 218 . 1 1 113 113 VAL HG12 H 1 0.86800 . . 2 . . . . . 225 VAL HG1 . 27722 1 219 . 1 1 113 113 VAL HG13 H 1 0.86800 . . 2 . . . . . 225 VAL HG1 . 27722 1 220 . 1 1 113 113 VAL HG21 H 1 1.06209 . . 2 . . . . . 225 VAL HG2 . 27722 1 221 . 1 1 113 113 VAL HG22 H 1 1.06209 . . 2 . . . . . 225 VAL HG2 . 27722 1 222 . 1 1 113 113 VAL HG23 H 1 1.06209 . . 2 . . . . . 225 VAL HG2 . 27722 1 223 . 1 1 113 113 VAL CG1 C 13 20.83118 . . 2 . . . . . 225 VAL CG1 . 27722 1 224 . 1 1 113 113 VAL CG2 C 13 21.97300 . . 2 . . . . . 225 VAL CG2 . 27722 1 225 . 1 1 116 116 LEU HD11 H 1 -0.23603 . . 2 . . . . . 228 LEU HD1 . 27722 1 226 . 1 1 116 116 LEU HD12 H 1 -0.23603 . . 2 . . . . . 228 LEU HD1 . 27722 1 227 . 1 1 116 116 LEU HD13 H 1 -0.23603 . . 2 . . . . . 228 LEU HD1 . 27722 1 228 . 1 1 116 116 LEU HD21 H 1 0.34368 . . 2 . . . . . 228 LEU HD2 . 27722 1 229 . 1 1 116 116 LEU HD22 H 1 0.34368 . . 2 . . . . . 228 LEU HD2 . 27722 1 230 . 1 1 116 116 LEU HD23 H 1 0.34368 . . 2 . . . . . 228 LEU HD2 . 27722 1 231 . 1 1 116 116 LEU CD1 C 13 20.04411 . . 2 . . . . . 228 LEU CD1 . 27722 1 232 . 1 1 116 116 LEU CD2 C 13 24.33660 . . 2 . . . . . 228 LEU CD2 . 27722 1 233 . 1 1 119 119 ILE HG21 H 1 1.13118 . . 1 . . . . . 231 ILE HG2 . 27722 1 234 . 1 1 119 119 ILE HG22 H 1 1.13118 . . 1 . . . . . 231 ILE HG2 . 27722 1 235 . 1 1 119 119 ILE HG23 H 1 1.13118 . . 1 . . . . . 231 ILE HG2 . 27722 1 236 . 1 1 119 119 ILE HD11 H 1 0.93121 . . 1 . . . . . 231 ILE HD1 . 27722 1 237 . 1 1 119 119 ILE HD12 H 1 0.93121 . . 1 . . . . . 231 ILE HD1 . 27722 1 238 . 1 1 119 119 ILE HD13 H 1 0.93121 . . 1 . . . . . 231 ILE HD1 . 27722 1 239 . 1 1 119 119 ILE CG2 C 13 19.26891 . . 1 . . . . . 231 ILE CG2 . 27722 1 240 . 1 1 119 119 ILE CD1 C 13 15.11498 . . 1 . . . . . 231 ILE CD1 . 27722 1 241 . 1 1 122 122 LEU HD11 H 1 -0.32106 . . 2 . . . . . 234 LEU HD1 . 27722 1 242 . 1 1 122 122 LEU HD12 H 1 -0.32106 . . 2 . . . . . 234 LEU HD1 . 27722 1 243 . 1 1 122 122 LEU HD13 H 1 -0.32106 . . 2 . . . . . 234 LEU HD1 . 27722 1 244 . 1 1 122 122 LEU HD21 H 1 0.59492 . . 2 . . . . . 234 LEU HD2 . 27722 1 245 . 1 1 122 122 LEU HD22 H 1 0.59492 . . 2 . . . . . 234 LEU HD2 . 27722 1 246 . 1 1 122 122 LEU HD23 H 1 0.59492 . . 2 . . . . . 234 LEU HD2 . 27722 1 247 . 1 1 122 122 LEU CD1 C 13 22.12918 . . 2 . . . . . 234 LEU CD1 . 27722 1 248 . 1 1 122 122 LEU CD2 C 13 26.84527 . . 2 . . . . . 234 LEU CD2 . 27722 1 249 . 1 1 124 124 ILE HG21 H 1 0.92920 . . 1 . . . . . 236 ILE HG2 . 27722 1 250 . 1 1 124 124 ILE HG22 H 1 0.92920 . . 1 . . . . . 236 ILE HG2 . 27722 1 251 . 1 1 124 124 ILE HG23 H 1 0.92920 . . 1 . . . . . 236 ILE HG2 . 27722 1 252 . 1 1 124 124 ILE HD11 H 1 0.92818 . . 1 . . . . . 236 ILE HD1 . 27722 1 253 . 1 1 124 124 ILE HD12 H 1 0.92818 . . 1 . . . . . 236 ILE HD1 . 27722 1 254 . 1 1 124 124 ILE HD13 H 1 0.92818 . . 1 . . . . . 236 ILE HD1 . 27722 1 255 . 1 1 124 124 ILE CG2 C 13 18.74269 . . 1 . . . . . 236 ILE CG2 . 27722 1 256 . 1 1 124 124 ILE CD1 C 13 15.99690 . . 1 . . . . . 236 ILE CD1 . 27722 1 257 . 1 1 130 130 LEU HD11 H 1 0.53416 . . 2 . . . . . 242 LEU HD1 . 27722 1 258 . 1 1 130 130 LEU HD12 H 1 0.53416 . . 2 . . . . . 242 LEU HD1 . 27722 1 259 . 1 1 130 130 LEU HD13 H 1 0.53416 . . 2 . . . . . 242 LEU HD1 . 27722 1 260 . 1 1 130 130 LEU HD21 H 1 0.90258 . . 2 . . . . . 242 LEU HD2 . 27722 1 261 . 1 1 130 130 LEU HD22 H 1 0.90258 . . 2 . . . . . 242 LEU HD2 . 27722 1 262 . 1 1 130 130 LEU HD23 H 1 0.90258 . . 2 . . . . . 242 LEU HD2 . 27722 1 263 . 1 1 130 130 LEU CD1 C 13 27.51433 . . 2 . . . . . 242 LEU CD1 . 27722 1 264 . 1 1 130 130 LEU CD2 C 13 24.23449 . . 2 . . . . . 242 LEU CD2 . 27722 1 265 . 1 1 133 133 ALA HB1 H 1 1.24383 . . 1 . . . . . 245 ALA HB . 27722 1 266 . 1 1 133 133 ALA HB2 H 1 1.24383 . . 1 . . . . . 245 ALA HB . 27722 1 267 . 1 1 133 133 ALA HB3 H 1 1.24383 . . 1 . . . . . 245 ALA HB . 27722 1 268 . 1 1 133 133 ALA CB C 13 21.78582 . . 1 . . . . . 245 ALA CB . 27722 1 269 . 1 1 136 136 THR HG21 H 1 1.17889 . . 1 . . . . . 248 THR HG2 . 27722 1 270 . 1 1 136 136 THR HG22 H 1 1.17889 . . 1 . . . . . 248 THR HG2 . 27722 1 271 . 1 1 136 136 THR HG23 H 1 1.17889 . . 1 . . . . . 248 THR HG2 . 27722 1 272 . 1 1 136 136 THR CG2 C 13 19.49509 . . 1 . . . . . 248 THR CG2 . 27722 1 273 . 1 1 137 137 MET HE1 H 1 2.09431 . . 1 . . . . . 249 MET HE . 27722 1 274 . 1 1 137 137 MET HE2 H 1 2.09431 . . 1 . . . . . 249 MET HE . 27722 1 275 . 1 1 137 137 MET HE3 H 1 2.09431 . . 1 . . . . . 249 MET HE . 27722 1 276 . 1 1 137 137 MET CE C 13 16.26738 . . 1 . . . . . 249 MET CE . 27722 1 277 . 1 1 138 138 ILE HG21 H 1 0.92525 . . 1 . . . . . 250 ILE HG2 . 27722 1 278 . 1 1 138 138 ILE HG22 H 1 0.92525 . . 1 . . . . . 250 ILE HG2 . 27722 1 279 . 1 1 138 138 ILE HG23 H 1 0.92525 . . 1 . . . . . 250 ILE HG2 . 27722 1 280 . 1 1 138 138 ILE HD11 H 1 0.89693 . . 1 . . . . . 250 ILE HD1 . 27722 1 281 . 1 1 138 138 ILE HD12 H 1 0.89693 . . 1 . . . . . 250 ILE HD1 . 27722 1 282 . 1 1 138 138 ILE HD13 H 1 0.89693 . . 1 . . . . . 250 ILE HD1 . 27722 1 283 . 1 1 138 138 ILE CG2 C 13 19.55085 . . 1 . . . . . 250 ILE CG2 . 27722 1 284 . 1 1 138 138 ILE CD1 C 13 14.99609 . . 1 . . . . . 250 ILE CD1 . 27722 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27722 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 ; Additional rows: 111 14 9.13133 123.60415 (133Thr/211Val)H (133Thr/211Val)N 112 24 8.71271 117.44623 (144Arg/164Asn)H (144Arg/164Asn)N 113 35 8.94236 127.99917 (156Ala/218Leu)H (156Ala/218Leu)N 114 62 9.24118 119.99955 (193Glu/237Ser)H (193Glu/237Ser)N ; _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 '3D HNCACB' . . isotropic 27722 2 2 '2D 1H-15N HSQC' . . isotropic 27722 2 3 '3D CCH-TOCSY' . . isotropic 27722 2 4 '3D HCCH-TOCSY' . . isotropic 27722 2 5 '2D 1H-13C HSQC' . . isotropic 27722 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.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 ILE H H 1 8.29736 . . 1 . . . . . 115 ILE H . 27722 2 2 . 1 1 3 3 ILE N N 15 123.08802 . . 1 . . . . . 115 ILE N . 27722 2 3 . 1 1 4 4 VAL H H 1 7.92976 . . 1 . . . . . 116 VAL H . 27722 2 4 . 1 1 4 4 VAL N N 15 122.48540 . . 1 . . . . . 116 VAL N . 27722 2 5 . 1 1 6 6 TYR H H 1 9.18463 . . 1 . . . . . 118 TYR H . 27722 2 6 . 1 1 6 6 TYR N N 15 125.98273 . . 1 . . . . . 118 TYR N . 27722 2 7 . 1 1 7 7 ASN H H 1 7.76626 . . 1 . . . . . 119 ASN H . 27722 2 8 . 1 1 7 7 ASN N N 15 126.08127 . . 1 . . . . . 119 ASN N . 27722 2 9 . 1 1 8 8 LEU H H 1 9.41497 . . 1 . . . . . 120 LEU H . 27722 2 10 . 1 1 8 8 LEU N N 15 128.07202 . . 1 . . . . . 120 LEU N . 27722 2 11 . 1 1 10 10 LEU H H 1 7.85734 . . 1 . . . . . 122 LEU H . 27722 2 12 . 1 1 10 10 LEU N N 15 122.44483 . . 1 . . . . . 122 LEU N . 27722 2 13 . 1 1 13 13 GLY H H 1 8.27512 . . 1 . . . . . 125 GLY H . 27722 2 14 . 1 1 13 13 GLY N N 15 108.96300 . . 1 . . . . . 125 GLY N . 27722 2 15 . 1 1 14 14 VAL H H 1 7.17479 . . 1 . . . . . 126 VAL H . 27722 2 16 . 1 1 14 14 VAL N N 15 113.53099 . . 1 . . . . . 126 VAL N . 27722 2 17 . 1 1 15 15 VAL H H 1 6.55131 . . 1 . . . . . 127 VAL H . 27722 2 18 . 1 1 15 15 VAL N N 15 116.82166 . . 1 . . . . . 127 VAL N . 27722 2 19 . 1 1 17 17 ARG H H 1 8.75834 . . 1 . . . . . 129 ARG H . 27722 2 20 . 1 1 17 17 ARG N N 15 112.59759 . . 1 . . . . . 129 ARG N . 27722 2 21 . 1 1 18 18 MET H H 1 7.89220 . . 1 . . . . . 130 MET H . 27722 2 22 . 1 1 18 18 MET N N 15 119.35756 . . 1 . . . . . 130 MET N . 27722 2 23 . 1 1 19 19 LEU H H 1 9.21091 . . 1 . . . . . 131 LEU H . 27722 2 24 . 1 1 19 19 LEU N N 15 128.54801 . . 1 . . . . . 131 LEU N . 27722 2 25 . 1 1 20 20 ILE H H 1 9.93534 . . 1 . . . . . 132 ILE H . 27722 2 26 . 1 1 20 20 ILE N N 15 132.36563 . . 1 . . . . . 132 ILE N . 27722 2 27 . 1 1 22 22 ILE H H 1 9.67900 . . 1 . . . . . 134 ILE H . 27722 2 28 . 1 1 22 22 ILE N N 15 130.08061 . . 1 . . . . . 134 ILE N . 27722 2 29 . 1 1 23 23 LEU H H 1 8.82088 . . 1 . . . . . 135 LEU H . 27722 2 30 . 1 1 23 23 LEU N N 15 126.96788 . . 1 . . . . . 135 LEU N . 27722 2 31 . 1 1 24 24 GLY H H 1 6.96818 . . 1 . . . . . 136 GLY H . 27722 2 32 . 1 1 24 24 GLY N N 15 108.51879 . . 1 . . . . . 136 GLY N . 27722 2 33 . 1 1 25 25 THR H H 1 8.97228 . . 1 . . . . . 137 THR H . 27722 2 34 . 1 1 25 25 THR N N 15 115.95228 . . 1 . . . . . 137 THR N . 27722 2 35 . 1 1 26 26 VAL H H 1 8.40082 . . 1 . . . . . 138 VAL H . 27722 2 36 . 1 1 26 26 VAL N N 15 128.26188 . . 1 . . . . . 138 VAL N . 27722 2 37 . 1 1 27 27 LYS H H 1 8.20009 . . 1 . . . . . 139 LYS H . 27722 2 38 . 1 1 27 27 LYS N N 15 128.54803 . . 1 . . . . . 139 LYS N . 27722 2 39 . 1 1 30 30 ALA H H 1 6.90649 . . 1 . . . . . 142 ALA H . 27722 2 40 . 1 1 30 30 ALA N N 15 119.47449 . . 1 . . . . . 142 ALA N . 27722 2 41 . 1 1 31 31 ASN H H 1 9.74437 . . 1 . . . . . 143 ASN H . 27722 2 42 . 1 1 31 31 ASN N N 15 116.66849 . . 1 . . . . . 143 ASN N . 27722 2 43 . 1 1 33 33 ILE H H 1 8.17033 . . 1 . . . . . 145 ILE H . 27722 2 44 . 1 1 33 33 ILE N N 15 119.80284 . . 1 . . . . . 145 ILE N . 27722 2 45 . 1 1 34 34 ALA H H 1 8.76061 . . 1 . . . . . 146 ALA H . 27722 2 46 . 1 1 34 34 ALA N N 15 126.41126 . . 1 . . . . . 146 ALA N . 27722 2 47 . 1 1 35 35 LEU H H 1 8.30808 . . 1 . . . . . 147 LEU H . 27722 2 48 . 1 1 35 35 LEU N N 15 120.83243 . . 1 . . . . . 147 LEU N . 27722 2 49 . 1 1 36 36 ASP H H 1 9.02539 . . 1 . . . . . 148 ASP H . 27722 2 50 . 1 1 36 36 ASP N N 15 120.54886 . . 1 . . . . . 148 ASP N . 27722 2 51 . 1 1 37 37 PHE H H 1 9.33251 . . 1 . . . . . 149 PHE H . 27722 2 52 . 1 1 37 37 PHE N N 15 125.47394 . . 1 . . . . . 149 PHE N . 27722 2 53 . 1 1 38 38 GLN H H 1 9.15270 . . 1 . . . . . 150 GLN H . 27722 2 54 . 1 1 38 38 GLN N N 15 127.30151 . . 1 . . . . . 150 GLN N . 27722 2 55 . 1 1 39 39 ARG H H 1 8.16259 . . 1 . . . . . 151 ARG H . 27722 2 56 . 1 1 39 39 ARG N N 15 125.48091 . . 1 . . . . . 151 ARG N . 27722 2 57 . 1 1 42 42 ASP H H 1 8.48193 . . 1 . . . . . 154 ASP H . 27722 2 58 . 1 1 42 42 ASP N N 15 119.94045 . . 1 . . . . . 154 ASP N . 27722 2 59 . 1 1 43 43 VAL H H 1 9.27392 . . 1 . . . . . 155 VAL H . 27722 2 60 . 1 1 43 43 VAL N N 15 120.94851 . . 1 . . . . . 155 VAL N . 27722 2 61 . 1 1 45 45 PHE H H 1 7.64204 . . 1 . . . . . 157 PHE H . 27722 2 62 . 1 1 45 45 PHE N N 15 118.85833 . . 1 . . . . . 157 PHE N . 27722 2 63 . 1 1 46 46 HIS H H 1 9.32658 . . 1 . . . . . 158 HIS H . 27722 2 64 . 1 1 46 46 HIS N N 15 133.36553 . . 1 . . . . . 158 HIS N . 27722 2 65 . 1 1 47 47 PHE H H 1 8.39652 . . 1 . . . . . 159 PHE H . 27722 2 66 . 1 1 47 47 PHE N N 15 127.25396 . . 1 . . . . . 159 PHE N . 27722 2 67 . 1 1 48 48 ASN H H 1 8.43003 . . 1 . . . . . 160 ASN H . 27722 2 68 . 1 1 48 48 ASN N N 15 122.93990 . . 1 . . . . . 160 ASN N . 27722 2 69 . 1 1 50 50 ARG H H 1 9.31901 . . 1 . . . . . 162 ARG H . 27722 2 70 . 1 1 50 50 ARG N N 15 125.69973 . . 1 . . . . . 162 ARG N . 27722 2 71 . 1 1 51 51 PHE H H 1 8.22781 . . 1 . . . . . 163 PHE H . 27722 2 72 . 1 1 51 51 PHE N N 15 118.67702 . . 1 . . . . . 163 PHE N . 27722 2 73 . 1 1 53 53 GLU H H 1 8.98962 . . 1 . . . . . 165 GLU H . 27722 2 74 . 1 1 53 53 GLU N N 15 125.78442 . . 1 . . . . . 165 GLU N . 27722 2 75 . 1 1 55 55 ASN H H 1 8.03706 . . 1 . . . . . 167 ASN H . 27722 2 76 . 1 1 55 55 ASN N N 15 107.99966 . . 1 . . . . . 167 ASN N . 27722 2 77 . 1 1 56 56 ARG H H 1 7.43344 . . 1 . . . . . 168 ARG H . 27722 2 78 . 1 1 56 56 ARG N N 15 117.27572 . . 1 . . . . . 168 ARG N . 27722 2 79 . 1 1 57 57 ARG H H 1 7.89388 . . 1 . . . . . 169 ARG H . 27722 2 80 . 1 1 57 57 ARG N N 15 118.77889 . . 1 . . . . . 169 ARG N . 27722 2 81 . 1 1 58 58 VAL H H 1 8.60552 . . 1 . . . . . 170 VAL H . 27722 2 82 . 1 1 58 58 VAL N N 15 121.84706 . . 1 . . . . . 170 VAL N . 27722 2 83 . 1 1 59 59 ILE H H 1 8.74684 . . 1 . . . . . 171 ILE H . 27722 2 84 . 1 1 59 59 ILE N N 15 124.72550 . . 1 . . . . . 171 ILE N . 27722 2 85 . 1 1 60 60 VAL H H 1 7.30011 . . 1 . . . . . 172 VAL H . 27722 2 86 . 1 1 60 60 VAL N N 15 128.00149 . . 1 . . . . . 172 VAL N . 27722 2 87 . 1 1 61 61 CYS H H 1 8.91304 . . 1 . . . . . 173 CYS H . 27722 2 88 . 1 1 61 61 CYS N N 15 123.93245 . . 1 . . . . . 173 CYS N . 27722 2 89 . 1 1 62 62 ASN H H 1 9.02654 . . 1 . . . . . 174 ASN H . 27722 2 90 . 1 1 62 62 ASN N N 15 119.36452 . . 1 . . . . . 174 ASN N . 27722 2 91 . 1 1 63 63 THR H H 1 10.09114 . . 1 . . . . . 175 THR H . 27722 2 92 . 1 1 63 63 THR N N 15 118.71737 . . 1 . . . . . 175 THR N . 27722 2 93 . 1 1 64 64 LYS H H 1 9.12323 . . 1 . . . . . 176 LYS H . 27722 2 94 . 1 1 64 64 LYS N N 15 130.59790 . . 1 . . . . . 176 LYS N . 27722 2 95 . 1 1 65 65 LEU H H 1 7.96078 . . 1 . . . . . 177 LEU H . 27722 2 96 . 1 1 65 65 LEU N N 15 126.21321 . . 1 . . . . . 177 LEU N . 27722 2 97 . 1 1 66 66 ASP H H 1 9.02548 . . 1 . . . . . 178 ASP H . 27722 2 98 . 1 1 66 66 ASP N N 15 126.09702 . . 1 . . . . . 178 ASP N . 27722 2 99 . 1 1 67 67 ASN H H 1 9.23291 . . 1 . . . . . 179 ASN H . 27722 2 100 . 1 1 67 67 ASN N N 15 108.48653 . . 1 . . . . . 179 ASN N . 27722 2 101 . 1 1 68 68 ASN H H 1 7.83211 . . 1 . . . . . 180 ASN H . 27722 2 102 . 1 1 68 68 ASN N N 15 117.84129 . . 1 . . . . . 180 ASN N . 27722 2 103 . 1 1 69 69 TRP H H 1 8.97999 . . 1 . . . . . 181 TRP H . 27722 2 104 . 1 1 69 69 TRP N N 15 126.93995 . . 1 . . . . . 181 TRP N . 27722 2 105 . 1 1 70 70 GLY H H 1 8.26142 . . 1 . . . . . 182 GLY H . 27722 2 106 . 1 1 70 70 GLY N N 15 110.43593 . . 1 . . . . . 182 GLY N . 27722 2 107 . 1 1 71 71 ARG H H 1 8.75006 . . 1 . . . . . 183 ARG H . 27722 2 108 . 1 1 71 71 ARG N N 15 125.20710 . . 1 . . . . . 183 ARG N . 27722 2 109 . 1 1 72 72 GLU H H 1 8.95272 . . 1 . . . . . 184 GLU H . 27722 2 110 . 1 1 72 72 GLU N N 15 125.33675 . . 1 . . . . . 184 GLU N . 27722 2 111 . 1 1 73 73 GLU H H 1 9.21123 . . 1 . . . . . 185 GLU H . 27722 2 112 . 1 1 73 73 GLU N N 15 122.27296 . . 1 . . . . . 185 GLU N . 27722 2 113 . 1 1 75 75 GLN H H 1 8.76984 . . 1 . . . . . 187 GLN H . 27722 2 114 . 1 1 75 75 GLN N N 15 121.62896 . . 1 . . . . . 187 GLN N . 27722 2 115 . 1 1 77 77 VAL H H 1 7.88288 . . 1 . . . . . 189 VAL H . 27722 2 116 . 1 1 77 77 VAL N N 15 125.59098 . . 1 . . . . . 189 VAL N . 27722 2 117 . 1 1 78 78 PHE H H 1 8.38372 . . 1 . . . . . 190 PHE H . 27722 2 118 . 1 1 78 78 PHE N N 15 125.69930 . . 1 . . . . . 190 PHE N . 27722 2 119 . 1 1 80 80 PHE H H 1 5.81187 . . 1 . . . . . 192 PHE H . 27722 2 120 . 1 1 80 80 PHE N N 15 113.89278 . . 1 . . . . . 192 PHE N . 27722 2 121 . 1 1 82 82 SER H H 1 9.08690 . . 1 . . . . . 194 SER H . 27722 2 122 . 1 1 82 82 SER N N 15 120.54392 . . 1 . . . . . 194 SER N . 27722 2 123 . 1 1 83 83 GLY H H 1 7.09860 . . 1 . . . . . 195 GLY H . 27722 2 124 . 1 1 83 83 GLY N N 15 112.64482 . . 1 . . . . . 195 GLY N . 27722 2 125 . 1 1 84 84 LYS H H 1 7.80667 . . 1 . . . . . 196 LYS H . 27722 2 126 . 1 1 84 84 LYS N N 15 118.10048 . . 1 . . . . . 196 LYS N . 27722 2 127 . 1 1 86 86 PHE H H 1 8.76797 . . 1 . . . . . 198 PHE H . 27722 2 128 . 1 1 86 86 PHE N N 15 116.38547 . . 1 . . . . . 198 PHE N . 27722 2 129 . 1 1 87 87 LYS H H 1 8.15506 . . 1 . . . . . 199 LYS H . 27722 2 130 . 1 1 87 87 LYS N N 15 121.68476 . . 1 . . . . . 199 LYS N . 27722 2 131 . 1 1 88 88 ILE H H 1 9.83442 . . 1 . . . . . 200 ILE H . 27722 2 132 . 1 1 88 88 ILE N N 15 127.40548 . . 1 . . . . . 200 ILE N . 27722 2 133 . 1 1 89 89 GLN H H 1 9.33035 . . 1 . . . . . 201 GLN H . 27722 2 134 . 1 1 89 89 GLN N N 15 125.28237 . . 1 . . . . . 201 GLN N . 27722 2 135 . 1 1 90 90 VAL H H 1 9.59770 . . 1 . . . . . 202 VAL H . 27722 2 136 . 1 1 90 90 VAL N N 15 124.09343 . . 1 . . . . . 202 VAL N . 27722 2 137 . 1 1 91 91 LEU H H 1 9.47665 . . 1 . . . . . 203 LEU H . 27722 2 138 . 1 1 91 91 LEU N N 15 130.51458 . . 1 . . . . . 203 LEU N . 27722 2 139 . 1 1 92 92 VAL H H 1 9.04327 . . 1 . . . . . 204 VAL H . 27722 2 140 . 1 1 92 92 VAL N N 15 127.47356 . . 1 . . . . . 204 VAL N . 27722 2 141 . 1 1 93 93 GLU H H 1 8.37158 . . 1 . . . . . 205 GLU H . 27722 2 142 . 1 1 93 93 GLU N N 15 128.28326 . . 1 . . . . . 205 GLU N . 27722 2 143 . 1 1 95 95 ASP H H 1 8.03052 . . 1 . . . . . 207 ASP H . 27722 2 144 . 1 1 95 95 ASP N N 15 107.19295 . . 1 . . . . . 207 ASP N . 27722 2 145 . 1 1 96 96 HIS H H 1 6.51476 . . 1 . . . . . 208 HIS H . 27722 2 146 . 1 1 96 96 HIS N N 15 116.21731 . . 1 . . . . . 208 HIS N . 27722 2 147 . 1 1 97 97 PHE H H 1 8.57119 . . 1 . . . . . 209 PHE H . 27722 2 148 . 1 1 97 97 PHE N N 15 114.67609 . . 1 . . . . . 209 PHE N . 27722 2 149 . 1 1 98 98 LYS H H 1 9.72962 . . 1 . . . . . 210 LYS H . 27722 2 150 . 1 1 98 98 LYS N N 15 123.65884 . . 1 . . . . . 210 LYS N . 27722 2 151 . 1 1 100 100 ALA H H 1 9.29322 . . 1 . . . . . 212 ALA H . 27722 2 152 . 1 1 100 100 ALA N N 15 130.44118 . . 1 . . . . . 212 ALA N . 27722 2 153 . 1 1 101 101 VAL H H 1 8.50300 . . 1 . . . . . 213 VAL H . 27722 2 154 . 1 1 101 101 VAL N N 15 121.11889 . . 1 . . . . . 213 VAL N . 27722 2 155 . 1 1 102 102 ASN H H 1 9.92319 . . 1 . . . . . 214 ASN H . 27722 2 156 . 1 1 102 102 ASN N N 15 127.43268 . . 1 . . . . . 214 ASN N . 27722 2 157 . 1 1 103 103 ASP H H 1 8.99760 . . 1 . . . . . 215 ASP H . 27722 2 158 . 1 1 103 103 ASP N N 15 107.79398 . . 1 . . . . . 215 ASP N . 27722 2 159 . 1 1 104 104 ALA H H 1 7.69786 . . 1 . . . . . 216 ALA H . 27722 2 160 . 1 1 104 104 ALA N N 15 121.59334 . . 1 . . . . . 216 ALA N . 27722 2 161 . 1 1 107 107 LEU H H 1 7.58258 . . 1 . . . . . 219 LEU H . 27722 2 162 . 1 1 107 107 LEU N N 15 110.07925 . . 1 . . . . . 219 LEU N . 27722 2 163 . 1 1 108 108 GLN H H 1 8.79113 . . 1 . . . . . 220 GLN H . 27722 2 164 . 1 1 108 108 GLN N N 15 119.13226 . . 1 . . . . . 220 GLN N . 27722 2 165 . 1 1 109 109 TYR H H 1 8.95766 . . 1 . . . . . 221 TYR H . 27722 2 166 . 1 1 109 109 TYR N N 15 125.75188 . . 1 . . . . . 221 TYR N . 27722 2 167 . 1 1 110 110 ASN H H 1 9.37634 . . 1 . . . . . 222 ASN H . 27722 2 168 . 1 1 110 110 ASN N N 15 129.92053 . . 1 . . . . . 222 ASN N . 27722 2 169 . 1 1 111 111 HIS H H 1 7.17937 . . 1 . . . . . 223 HIS H . 27722 2 170 . 1 1 111 111 HIS N N 15 117.25057 . . 1 . . . . . 223 HIS N . 27722 2 171 . 1 1 112 112 ARG H H 1 9.50221 . . 1 . . . . . 224 ARG H . 27722 2 172 . 1 1 112 112 ARG N N 15 125.48634 . . 1 . . . . . 224 ARG N . 27722 2 173 . 1 1 113 113 VAL H H 1 8.40537 . . 1 . . . . . 225 VAL H . 27722 2 174 . 1 1 113 113 VAL N N 15 120.54763 . . 1 . . . . . 225 VAL N . 27722 2 175 . 1 1 115 115 LYS H H 1 7.10662 . . 1 . . . . . 227 LYS H . 27722 2 176 . 1 1 115 115 LYS N N 15 120.79516 . . 1 . . . . . 227 LYS N . 27722 2 177 . 1 1 116 116 LEU H H 1 7.66511 . . 1 . . . . . 228 LEU H . 27722 2 178 . 1 1 116 116 LEU N N 15 122.87772 . . 1 . . . . . 228 LEU N . 27722 2 179 . 1 1 117 117 ASN H H 1 8.42346 . . 1 . . . . . 229 ASN H . 27722 2 180 . 1 1 117 117 ASN N N 15 112.91860 . . 1 . . . . . 229 ASN N . 27722 2 181 . 1 1 118 118 GLU H H 1 7.43822 . . 1 . . . . . 230 GLU H . 27722 2 182 . 1 1 118 118 GLU N N 15 116.45225 . . 1 . . . . . 230 GLU N . 27722 2 183 . 1 1 119 119 ILE H H 1 7.71884 . . 1 . . . . . 231 ILE H . 27722 2 184 . 1 1 119 119 ILE N N 15 122.24037 . . 1 . . . . . 231 ILE N . 27722 2 185 . 1 1 120 120 SER H H 1 7.72806 . . 1 . . . . . 232 SER H . 27722 2 186 . 1 1 120 120 SER N N 15 116.21297 . . 1 . . . . . 232 SER N . 27722 2 187 . 1 1 121 121 LYS H H 1 7.88938 . . 1 . . . . . 233 LYS H . 27722 2 188 . 1 1 121 121 LYS N N 15 120.95636 . . 1 . . . . . 233 LYS N . 27722 2 189 . 1 1 122 122 LEU H H 1 8.62624 . . 1 . . . . . 234 LEU H . 27722 2 190 . 1 1 122 122 LEU N N 15 124.60078 . . 1 . . . . . 234 LEU N . 27722 2 191 . 1 1 123 123 GLY H H 1 9.37162 . . 1 . . . . . 235 GLY H . 27722 2 192 . 1 1 123 123 GLY N N 15 114.47925 . . 1 . . . . . 235 GLY N . 27722 2 193 . 1 1 124 124 ILE H H 1 9.22215 . . 1 . . . . . 236 ILE H . 27722 2 194 . 1 1 124 124 ILE N N 15 126.39759 . . 1 . . . . . 236 ILE N . 27722 2 195 . 1 1 126 126 GLY H H 1 9.08713 . . 1 . . . . . 238 GLY H . 27722 2 196 . 1 1 126 126 GLY N N 15 106.57969 . . 1 . . . . . 238 GLY N . 27722 2 197 . 1 1 127 127 ASP H H 1 8.76837 . . 1 . . . . . 239 ASP H . 27722 2 198 . 1 1 127 127 ASP N N 15 122.35201 . . 1 . . . . . 239 ASP N . 27722 2 199 . 1 1 128 128 ILE H H 1 8.02645 . . 1 . . . . . 240 ILE H . 27722 2 200 . 1 1 128 128 ILE N N 15 112.49735 . . 1 . . . . . 240 ILE N . 27722 2 201 . 1 1 129 129 ASP H H 1 8.92531 . . 1 . . . . . 241 ASP H . 27722 2 202 . 1 1 129 129 ASP N N 15 121.17786 . . 1 . . . . . 241 ASP N . 27722 2 203 . 1 1 130 130 LEU H H 1 9.30545 . . 1 . . . . . 242 LEU H . 27722 2 204 . 1 1 130 130 LEU N N 15 126.44715 . . 1 . . . . . 242 LEU N . 27722 2 205 . 1 1 131 131 THR H H 1 9.05671 . . 1 . . . . . 243 THR H . 27722 2 206 . 1 1 131 131 THR N N 15 121.56136 . . 1 . . . . . 243 THR N . 27722 2 207 . 1 1 132 132 SER H H 1 7.81000 . . 1 . . . . . 244 SER H . 27722 2 208 . 1 1 132 132 SER N N 15 111.98295 . . 1 . . . . . 244 SER N . 27722 2 209 . 1 1 133 133 ALA H H 1 8.32477 . . 1 . . . . . 245 ALA H . 27722 2 210 . 1 1 133 133 ALA N N 15 125.83651 . . 1 . . . . . 245 ALA N . 27722 2 211 . 1 1 134 134 SER H H 1 8.60261 . . 1 . . . . . 246 SER H . 27722 2 212 . 1 1 134 134 SER N N 15 115.23711 . . 1 . . . . . 246 SER N . 27722 2 213 . 1 1 135 135 TYR H H 1 8.39155 . . 1 . . . . . 247 TYR H . 27722 2 214 . 1 1 135 135 TYR N N 15 115.29180 . . 1 . . . . . 247 TYR N . 27722 2 215 . 1 1 136 136 THR H H 1 8.91500 . . 1 . . . . . 248 THR H . 27722 2 216 . 1 1 136 136 THR N N 15 115.16077 . . 1 . . . . . 248 THR N . 27722 2 217 . 1 1 137 137 MET H H 1 8.15233 . . 1 . . . . . 249 MET H . 27722 2 218 . 1 1 137 137 MET N N 15 120.85440 . . 1 . . . . . 249 MET N . 27722 2 219 . 1 1 138 138 ILE H H 1 8.63671 . . 1 . . . . . 250 ILE H . 27722 2 220 . 1 1 138 138 ILE N N 15 125.15855 . . 1 . . . . . 250 ILE N . 27722 2 stop_ save_