################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19929 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4cz4/ebi/HP24stabNmrStar_sorted.csh' _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 NOESY 1 $sample_1 solution 19929 1 2 TOCSY 1 $sample_1 solution 19929 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 3 $CYANA 1 $NOEs 19929 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 1.955 . . 1 . 1 . . 52 ACE H1 . 19929 1 2 . 1 1 1 1 ACE H2 H 1 1.955 . . 1 . 1 . . 52 ACE H2 . 19929 1 3 . 1 1 1 1 ACE H3 H 1 1.955 . . 1 . 1 . . 52 ACE H3 . 19929 1 4 . 1 1 1 1 ACE CH3 C 13 24.352 . . 1 . 2 . . 52 ACE CH3 . 19929 1 5 . 1 1 2 2 MET H H 1 8.285 . . 1 . 11 . . 53 MET H . 19929 1 6 . 1 1 2 2 MET HA H 1 4.413 . . 1 . 9 . . 53 MET HA . 19929 1 7 . 1 1 2 2 MET HB2 H 1 1.961 . . 1 . 8 . . 53 MET HB2 . 19929 1 8 . 1 1 2 2 MET HB3 H 1 1.961 . . 1 . 6 . . 53 MET HB3 . 19929 1 9 . 1 1 2 2 MET HG2 H 1 2.519 . . 1 . 3 . . 53 MET HG2 . 19929 1 10 . 1 1 2 2 MET HG3 H 1 2.519 . . 1 . 5 . . 53 MET HG3 . 19929 1 11 . 1 1 2 2 MET HE1 H 1 2.001 . . 1 . 13 . . 53 MET HE1 . 19929 1 12 . 1 1 2 2 MET HE2 H 1 2.001 . . 1 . 13 . . 53 MET HE2 . 19929 1 13 . 1 1 2 2 MET HE3 H 1 2.001 . . 1 . 13 . . 53 MET HE3 . 19929 1 14 . 1 1 2 2 MET CA C 13 55.759 . . 1 . 10 . . 53 MET CA . 19929 1 15 . 1 1 2 2 MET CB C 13 33.158 . . 1 . 7 . . 53 MET CB . 19929 1 16 . 1 1 2 2 MET CG C 13 31.969 . . 1 . 4 . . 53 MET CG . 19929 1 17 . 1 1 2 2 MET CE C 13 16.837 . . 1 . 14 . . 53 MET CE . 19929 1 18 . 1 1 2 2 MET N N 15 126.076 . . 1 . 12 . . 53 MET N . 19929 1 19 . 1 1 3 3 THR H H 1 8.036 . . 1 . 17 . . 54 THR H . 19929 1 20 . 1 1 3 3 THR HA H 1 4.327 . . 1 . 19 . . 54 THR HA . 19929 1 21 . 1 1 3 3 THR HB H 1 4.300 . . 1 . 15 . . 54 THR HB . 19929 1 22 . 1 1 3 3 THR HG21 H 1 1.171 . . 1 . 21 . . 54 THR HG21 . 19929 1 23 . 1 1 3 3 THR HG22 H 1 1.171 . . 1 . 21 . . 54 THR HG22 . 19929 1 24 . 1 1 3 3 THR HG23 H 1 1.171 . . 1 . 21 . . 54 THR HG23 . 19929 1 25 . 1 1 3 3 THR CA C 13 61.327 . . 1 . 20 . . 54 THR CA . 19929 1 26 . 1 1 3 3 THR CB C 13 70.285 . . 1 . 16 . . 54 THR CB . 19929 1 27 . 1 1 3 3 THR CG2 C 13 21.609 . . 1 . 22 . . 54 THR CG2 . 19929 1 28 . 1 1 3 3 THR N N 15 114.854 . . 1 . 18 . . 54 THR N . 19929 1 29 . 1 1 4 4 ARG H H 1 8.487 . . 1 . 23 . . 55 ARG H . 19929 1 30 . 1 1 4 4 ARG HA H 1 4.108 . . 1 . 25 . . 55 ARG HA . 19929 1 31 . 1 1 4 4 ARG HB2 H 1 1.706 . . 2 . 33 . . 55 ARG HB2 . 19929 1 32 . 1 1 4 4 ARG HB3 H 1 1.766 . . 2 . 35 . . 55 ARG HB3 . 19929 1 33 . 1 1 4 4 ARG HG2 H 1 1.554 . . 2 . 32 . . 55 ARG HG2 . 19929 1 34 . 1 1 4 4 ARG HG3 H 1 1.502 . . 2 . 30 . . 55 ARG HG3 . 19929 1 35 . 1 1 4 4 ARG HD2 H 1 3.070 . . 1 . 27 . . 55 ARG HD2 . 19929 1 36 . 1 1 4 4 ARG HD3 H 1 3.070 . . 1 . 29 . . 55 ARG HD3 . 19929 1 37 . 1 1 4 4 ARG CA C 13 57.442 . . 1 . 26 . . 55 ARG CA . 19929 1 38 . 1 1 4 4 ARG CB C 13 30.315 0.001 . 1 . 34 . . 55 ARG CB . 19929 1 39 . 1 1 4 4 ARG CG C 13 27.069 0.007 . 1 . 31 . . 55 ARG CG . 19929 1 40 . 1 1 4 4 ARG CD C 13 43.207 . . 1 . 28 . . 55 ARG CD . 19929 1 41 . 1 1 4 4 ARG N N 15 122.783 . . 1 . 24 . . 55 ARG N . 19929 1 42 . 1 1 5 5 SER HA H 1 4.219 . . 1 . 39 . . 56 SER HA . 19929 1 43 . 1 1 5 5 SER HB2 H 1 3.792 . . 2 . 38 . . 56 SER HB2 . 19929 1 44 . 1 1 5 5 SER HB3 H 1 3.737 . . 2 . 36 . . 56 SER HB3 . 19929 1 45 . 1 1 5 5 SER CA C 13 59.314 . . 1 . 40 . . 56 SER CA . 19929 1 46 . 1 1 5 5 SER CB C 13 63.205 . . 1 . 37 . . 56 SER CB . 19929 1 47 . 1 1 6 6 ALA H H 1 8.028 . . 1 . 46 . . 57 ALA H . 19929 1 48 . 1 1 6 6 ALA HA H 1 4.103 . . 1 . 43 . . 57 ALA HA . 19929 1 49 . 1 1 6 6 ALA HB1 H 1 1.257 . . 1 . 41 . . 57 ALA HB1 . 19929 1 50 . 1 1 6 6 ALA HB2 H 1 1.257 . . 1 . 41 . . 57 ALA HB2 . 19929 1 51 . 1 1 6 6 ALA HB3 H 1 1.257 . . 1 . 41 . . 57 ALA HB3 . 19929 1 52 . 1 1 6 6 ALA CA C 13 53.646 . . 1 . 44 . . 57 ALA CA . 19929 1 53 . 1 1 6 6 ALA CB C 13 18.742 . . 1 . 42 . . 57 ALA CB . 19929 1 54 . 1 1 6 6 ALA N N 15 125.321 . . 1 . 45 . . 57 ALA N . 19929 1 55 . 1 1 7 7 PHE H H 1 8.065 . . 1 . 47 . . 58 PHE H . 19929 1 56 . 1 1 7 7 PHE HA H 1 4.217 . . 1 . 50 . . 58 PHE HA . 19929 1 57 . 1 1 7 7 PHE HB2 H 1 3.024 . . 2 . 49 . . 58 PHE HB2 . 19929 1 58 . 1 1 7 7 PHE HB3 H 1 2.953 . . 2 . 48 . . 58 PHE HB3 . 19929 1 59 . 1 1 7 7 PHE CA C 13 59.065 . . 1 . 51 . . 58 PHE CA . 19929 1 60 . 1 1 7 7 PHE CB C 13 39.395 0.001 . 1 . 53 . . 58 PHE CB . 19929 1 61 . 1 1 7 7 PHE N N 15 119.156 . . 1 . 52 . . 58 PHE N . 19929 1 62 . 1 1 8 8 ALA H H 1 7.782 . . 1 . 54 . . 59 ALA H . 19929 1 63 . 1 1 8 8 ALA HA H 1 3.979 . . 1 . 55 . . 59 ALA HA . 19929 1 64 . 1 1 8 8 ALA HB1 H 1 1.332 . . 1 . 57 . . 59 ALA HB1 . 19929 1 65 . 1 1 8 8 ALA HB2 H 1 1.332 . . 1 . 57 . . 59 ALA HB2 . 19929 1 66 . 1 1 8 8 ALA HB3 H 1 1.332 . . 1 . 57 . . 59 ALA HB3 . 19929 1 67 . 1 1 8 8 ALA CA C 13 53.356 . . 1 . 56 . . 59 ALA CA . 19929 1 68 . 1 1 8 8 ALA CB C 13 18.841 . . 1 . 59 . . 59 ALA CB . 19929 1 69 . 1 1 8 8 ALA N N 15 120.302 . . 1 . 58 . . 59 ALA N . 19929 1 70 . 1 1 9 9 ASN H H 1 7.712 . . 1 . 60 . . 60 ASN H . 19929 1 71 . 1 1 9 9 ASN HA H 1 4.618 . . 1 . 64 . . 60 ASN HA . 19929 1 72 . 1 1 9 9 ASN HB2 H 1 2.789 . . 2 . 62 . . 60 ASN HB2 . 19929 1 73 . 1 1 9 9 ASN HB3 H 1 2.598 . . 2 . 61 . . 60 ASN HB3 . 19929 1 74 . 1 1 9 9 ASN HD21 H 1 6.789 . . 1 . 68 . . 60 ASN HD21 . 19929 1 75 . 1 1 9 9 ASN HD22 H 1 7.452 . . 1 . 67 . . 60 ASN HD22 . 19929 1 76 . 1 1 9 9 ASN CA C 13 52.938 . . 1 . 65 . . 60 ASN CA . 19929 1 77 . 1 1 9 9 ASN CB C 13 39.035 . . 1 . 63 . . 60 ASN CB . 19929 1 78 . 1 1 9 9 ASN N N 15 114.461 . . 1 . 66 . . 60 ASN N . 19929 1 79 . 1 1 9 9 ASN ND2 N 15 112.611 0.004 . 1 . 69 . . 60 ASN ND2 . 19929 1 80 . 1 1 10 10 LEU H H 1 7.523 . . 1 . 70 . . 61 LEU H . 19929 1 81 . 1 1 10 10 LEU HA H 1 4.372 . . 1 . 72 . . 61 LEU HA . 19929 1 82 . 1 1 10 10 LEU HB2 H 1 1.510 . . 2 . 79 . . 61 LEU HB2 . 19929 1 83 . 1 1 10 10 LEU HB3 H 1 1.018 . . 2 . 77 . . 61 LEU HB3 . 19929 1 84 . 1 1 10 10 LEU HG H 1 1.662 . . 1 . 80 . . 61 LEU HG . 19929 1 85 . 1 1 10 10 LEU HD11 H 1 0.628 . . 2 . 71 . . 61 LEU HD11 . 19929 1 86 . 1 1 10 10 LEU HD12 H 1 0.628 . . 2 . 71 . . 61 LEU HD12 . 19929 1 87 . 1 1 10 10 LEU HD13 H 1 0.628 . . 2 . 71 . . 61 LEU HD13 . 19929 1 88 . 1 1 10 10 LEU HD21 H 1 0.697 . . 2 . 75 . . 61 LEU HD21 . 19929 1 89 . 1 1 10 10 LEU HD22 H 1 0.697 . . 2 . 75 . . 61 LEU HD22 . 19929 1 90 . 1 1 10 10 LEU HD23 H 1 0.697 . . 2 . 75 . . 61 LEU HD23 . 19929 1 91 . 1 1 10 10 LEU CA C 13 53.066 . . 1 . 73 . . 61 LEU CA . 19929 1 92 . 1 1 10 10 LEU CB C 13 41.840 0.007 . 1 . 78 . . 61 LEU CB . 19929 1 93 . 1 1 10 10 LEU CG C 13 26.248 . . 1 . 81 . . 61 LEU CG . 19929 1 94 . 1 1 10 10 LEU CD1 C 13 25.946 . . 2 . 74 . . 61 LEU CD1 . 19929 1 95 . 1 1 10 10 LEU CD2 C 13 22.714 . . 2 . 76 . . 61 LEU CD2 . 19929 1 96 . 1 1 10 10 LEU N N 15 122.165 . . 1 . 82 . . 61 LEU N . 19929 1 97 . 1 1 11 11 PRO HA H 1 4.289 . . 1 . 83 . . 62 PRO HA . 19929 1 98 . 1 1 11 11 PRO HB2 H 1 2.213 . . 2 . 93 . . 62 PRO HB2 . 19929 1 99 . 1 1 11 11 PRO HB3 H 1 1.169 . . 2 . 91 . . 62 PRO HB3 . 19929 1 100 . 1 1 11 11 PRO HG2 H 1 1.541 . . 2 . 88 . . 62 PRO HG2 . 19929 1 101 . 1 1 11 11 PRO HG3 H 1 1.965 . . 2 . 90 . . 62 PRO HG3 . 19929 1 102 . 1 1 11 11 PRO HD2 H 1 3.717 . . 2 . 87 . . 62 PRO HD2 . 19929 1 103 . 1 1 11 11 PRO HD3 H 1 3.154 . . 2 . 85 . . 62 PRO HD3 . 19929 1 104 . 1 1 11 11 PRO CA C 13 62.569 . . 1 . 84 . . 62 PRO CA . 19929 1 105 . 1 1 11 11 PRO CB C 13 32.245 0.001 . 1 . 92 . . 62 PRO CB . 19929 1 106 . 1 1 11 11 PRO CG C 13 27.680 0.011 . 1 . 89 . . 62 PRO CG . 19929 1 107 . 1 1 11 11 PRO CD C 13 50.063 0.002 . 1 . 86 . . 62 PRO CD . 19929 1 108 . 1 1 12 12 LEU H H 1 8.588 . . 1 . 94 . . 63 LEU H . 19929 1 109 . 1 1 12 12 LEU HA H 1 3.858 . . 1 . 96 . . 63 LEU HA . 19929 1 110 . 1 1 12 12 LEU HB2 H 1 1.615 . . 1 . 105 . . 63 LEU HB2 . 19929 1 111 . 1 1 12 12 LEU HB3 H 1 1.615 . . 1 . 106 . . 63 LEU HB3 . 19929 1 112 . 1 1 12 12 LEU HG H 1 1.515 . . 1 . 102 . . 63 LEU HG . 19929 1 113 . 1 1 12 12 LEU HD11 H 1 0.864 . . 2 . 98 . . 63 LEU HD11 . 19929 1 114 . 1 1 12 12 LEU HD12 H 1 0.864 . . 2 . 98 . . 63 LEU HD12 . 19929 1 115 . 1 1 12 12 LEU HD13 H 1 0.864 . . 2 . 98 . . 63 LEU HD13 . 19929 1 116 . 1 1 12 12 LEU HD21 H 1 0.820 . . 2 . 100 . . 63 LEU HD21 . 19929 1 117 . 1 1 12 12 LEU HD22 H 1 0.820 . . 2 . 100 . . 63 LEU HD22 . 19929 1 118 . 1 1 12 12 LEU HD23 H 1 0.820 . . 2 . 100 . . 63 LEU HD23 . 19929 1 119 . 1 1 12 12 LEU CA C 13 58.251 . . 1 . 97 . . 63 LEU CA . 19929 1 120 . 1 1 12 12 LEU CB C 13 41.317 . . 1 . 104 . . 63 LEU CB . 19929 1 121 . 1 1 12 12 LEU CG C 13 27.068 . . 1 . 103 . . 63 LEU CG . 19929 1 122 . 1 1 12 12 LEU CD1 C 13 23.823 . . 2 . 99 . . 63 LEU CD1 . 19929 1 123 . 1 1 12 12 LEU CD2 C 13 24.338 . . 2 . 101 . . 63 LEU CD2 . 19929 1 124 . 1 1 12 12 LEU N N 15 124.295 . . 1 . 95 . . 63 LEU N . 19929 1 125 . 1 1 13 13 TRP H H 1 7.889 . . 1 . 114 . . 64 TRP H . 19929 1 126 . 1 1 13 13 TRP HA H 1 4.404 . . 1 . 112 . . 64 TRP HA . 19929 1 127 . 1 1 13 13 TRP HB2 H 1 3.375 . . 2 . 111 . . 64 TRP HB2 . 19929 1 128 . 1 1 13 13 TRP HB3 H 1 3.210 . . 2 . 109 . . 64 TRP HB3 . 19929 1 129 . 1 1 13 13 TRP HE1 H 1 10.359 . . 1 . 107 . . 64 TRP HE1 . 19929 1 130 . 1 1 13 13 TRP CA C 13 58.778 . . 1 . 113 . . 64 TRP CA . 19929 1 131 . 1 1 13 13 TRP CB C 13 27.334 0.002 . 1 . 110 . . 64 TRP CB . 19929 1 132 . 1 1 13 13 TRP N N 15 115.505 . . 1 . 115 . . 64 TRP N . 19929 1 133 . 1 1 13 13 TRP NE1 N 15 130.220 . . 1 . 108 . . 64 TRP NE1 . 19929 1 134 . 1 1 14 14 LYS HA H 1 3.730 . . 1 . 128 . . 65 LYS HA . 19929 1 135 . 1 1 14 14 LYS HB2 H 1 1.326 . . 2 . 118 . . 65 LYS HB2 . 19929 1 136 . 1 1 14 14 LYS HB3 H 1 0.587 . . 2 . 116 . . 65 LYS HB3 . 19929 1 137 . 1 1 14 14 LYS HG2 H 1 0.810 . . 2 . 124 . . 65 LYS HG2 . 19929 1 138 . 1 1 14 14 LYS HG3 H 1 0.682 . . 2 . 122 . . 65 LYS HG3 . 19929 1 139 . 1 1 14 14 LYS HD2 H 1 1.355 . . 1 . 125 . . 65 LYS HD2 . 19929 1 140 . 1 1 14 14 LYS HD3 H 1 1.355 . . 1 . 127 . . 65 LYS HD3 . 19929 1 141 . 1 1 14 14 LYS HE2 H 1 2.748 . . 2 . 121 . . 65 LYS HE2 . 19929 1 142 . 1 1 14 14 LYS HE3 H 1 2.699 . . 2 . 119 . . 65 LYS HE3 . 19929 1 143 . 1 1 14 14 LYS CA C 13 57.717 . . 1 . 129 . . 65 LYS CA . 19929 1 144 . 1 1 14 14 LYS CB C 13 32.189 0.004 . 1 . 117 . . 65 LYS CB . 19929 1 145 . 1 1 14 14 LYS CG C 13 24.741 0.003 . 1 . 123 . . 65 LYS CG . 19929 1 146 . 1 1 14 14 LYS CD C 13 28.979 . . 1 . 126 . . 65 LYS CD . 19929 1 147 . 1 1 14 14 LYS CE C 13 42.008 0.001 . 1 . 120 . . 65 LYS CE . 19929 1 148 . 1 1 15 15 GLN H H 1 7.673 . . 1 . 134 . . 66 GLN H . 19929 1 149 . 1 1 15 15 GLN HA H 1 3.643 . . 1 . 141 . . 66 GLN HA . 19929 1 150 . 1 1 15 15 GLN HB2 H 1 1.925 . . 2 . 140 . . 66 GLN HB2 . 19929 1 151 . 1 1 15 15 GLN HB3 H 1 1.995 . . 2 . 138 . . 66 GLN HB3 . 19929 1 152 . 1 1 15 15 GLN HG2 H 1 2.003 . . 2 . 137 . . 66 GLN HG2 . 19929 1 153 . 1 1 15 15 GLN HG3 H 1 1.515 . . 2 . 135 . . 66 GLN HG3 . 19929 1 154 . 1 1 15 15 GLN HE21 H 1 6.501 . . 1 . 132 . . 66 GLN HE21 . 19929 1 155 . 1 1 15 15 GLN HE22 H 1 7.206 . . 1 . 131 . . 66 GLN HE22 . 19929 1 156 . 1 1 15 15 GLN CA C 13 58.829 . . 1 . 142 . . 66 GLN CA . 19929 1 157 . 1 1 15 15 GLN CB C 13 28.464 . . 1 . 139 . . 66 GLN CB . 19929 1 158 . 1 1 15 15 GLN CG C 13 33.876 0.002 . 1 . 136 . . 66 GLN CG . 19929 1 159 . 1 1 15 15 GLN N N 15 119.360 . . 1 . 130 . . 66 GLN N . 19929 1 160 . 1 1 15 15 GLN NE2 N 15 112.145 0.002 . 1 . 133 . . 66 GLN NE2 . 19929 1 161 . 1 1 16 16 GLN H H 1 8.168 . . 1 . 147 . . 67 GLN H . 19929 1 162 . 1 1 16 16 GLN HA H 1 3.980 . . 1 . 148 . . 67 GLN HA . 19929 1 163 . 1 1 16 16 GLN HB2 H 1 1.980 . . 2 . 155 . . 67 GLN HB2 . 19929 1 164 . 1 1 16 16 GLN HB3 H 1 2.076 . . 2 . 154 . . 67 GLN HB3 . 19929 1 165 . 1 1 16 16 GLN HG2 H 1 2.443 . . 2 . 152 . . 67 GLN HG2 . 19929 1 166 . 1 1 16 16 GLN HG3 H 1 2.317 . . 2 . 150 . . 67 GLN HG3 . 19929 1 167 . 1 1 16 16 GLN HE21 H 1 7.383 . . 1 . 146 . . 67 GLN HE21 . 19929 1 168 . 1 1 16 16 GLN HE22 H 1 6.783 . . 1 . 144 . . 67 GLN HE22 . 19929 1 169 . 1 1 16 16 GLN CA C 13 58.259 . . 1 . 149 . . 67 GLN CA . 19929 1 170 . 1 1 16 16 GLN CB C 13 28.432 0.001 . 1 . 153 . . 67 GLN CB . 19929 1 171 . 1 1 16 16 GLN CG C 13 34.130 0.004 . 1 . 151 . . 67 GLN CG . 19929 1 172 . 1 1 16 16 GLN N N 15 116.563 . . 1 . 143 . . 67 GLN N . 19929 1 173 . 1 1 16 16 GLN NE2 N 15 111.432 0.001 . 1 . 145 . . 67 GLN NE2 . 19929 1 174 . 1 1 17 17 ALA H H 1 7.725 . . 1 . 161 . . 68 ALA H . 19929 1 175 . 1 1 17 17 ALA HA H 1 4.147 . . 1 . 159 . . 68 ALA HA . 19929 1 176 . 1 1 17 17 ALA HB1 H 1 1.496 . . 1 . 157 . . 68 ALA HB1 . 19929 1 177 . 1 1 17 17 ALA HB2 H 1 1.496 . . 1 . 157 . . 68 ALA HB2 . 19929 1 178 . 1 1 17 17 ALA HB3 H 1 1.496 . . 1 . 157 . . 68 ALA HB3 . 19929 1 179 . 1 1 17 17 ALA CA C 13 54.679 . . 1 . 160 . . 68 ALA CA . 19929 1 180 . 1 1 17 17 ALA CB C 13 18.320 . . 1 . 158 . . 68 ALA CB . 19929 1 181 . 1 1 17 17 ALA N N 15 122.499 . . 1 . 156 . . 68 ALA N . 19929 1 182 . 1 1 18 18 LEU H H 1 7.978 . . 1 . 166 . . 69 LEU H . 19929 1 183 . 1 1 18 18 LEU HA H 1 4.124 . . 1 . 162 . . 69 LEU HA . 19929 1 184 . 1 1 18 18 LEU HB2 H 1 1.779 . . 2 . 171 . . 69 LEU HB2 . 19929 1 185 . 1 1 18 18 LEU HB3 H 1 1.475 . . 2 . 169 . . 69 LEU HB3 . 19929 1 186 . 1 1 18 18 LEU HG H 1 1.647 . . 1 . 172 . . 69 LEU HG . 19929 1 187 . 1 1 18 18 LEU HD11 H 1 0.753 . . 2 . 164 . . 69 LEU HD11 . 19929 1 188 . 1 1 18 18 LEU HD12 H 1 0.753 . . 2 . 164 . . 69 LEU HD12 . 19929 1 189 . 1 1 18 18 LEU HD13 H 1 0.753 . . 2 . 164 . . 69 LEU HD13 . 19929 1 190 . 1 1 18 18 LEU HD21 H 1 0.787 . . 2 . 167 . . 69 LEU HD21 . 19929 1 191 . 1 1 18 18 LEU HD22 H 1 0.787 . . 2 . 167 . . 69 LEU HD22 . 19929 1 192 . 1 1 18 18 LEU HD23 H 1 0.787 . . 2 . 167 . . 69 LEU HD23 . 19929 1 193 . 1 1 18 18 LEU CA C 13 56.906 . . 1 . 163 . . 69 LEU CA . 19929 1 194 . 1 1 18 18 LEU CB C 13 42.121 0.003 . 1 . 170 . . 69 LEU CB . 19929 1 195 . 1 1 18 18 LEU CG C 13 27.068 . . 1 . 173 . . 69 LEU CG . 19929 1 196 . 1 1 18 18 LEU CD1 C 13 25.674 . . 2 . 165 . . 69 LEU CD1 . 19929 1 197 . 1 1 18 18 LEU CD2 C 13 23.240 . . 2 . 168 . . 69 LEU CD2 . 19929 1 198 . 1 1 18 18 LEU N N 15 119.239 . . 1 . 174 . . 69 LEU N . 19929 1 199 . 1 1 19 19 MET H H 1 7.908 . . 1 . 175 . . 70 MET H . 19929 1 200 . 1 1 19 19 MET HA H 1 4.200 . . 1 . 176 . . 70 MET HA . 19929 1 201 . 1 1 19 19 MET HB2 H 1 2.043 . . 2 . 178 . . 70 MET HB2 . 19929 1 202 . 1 1 19 19 MET HB3 H 1 2.085 . . 2 . 180 . . 70 MET HB3 . 19929 1 203 . 1 1 19 19 MET HG2 H 1 2.702 . . 2 . 183 . . 70 MET HG2 . 19929 1 204 . 1 1 19 19 MET HG3 H 1 2.534 . . 2 . 181 . . 70 MET HG3 . 19929 1 205 . 1 1 19 19 MET HE1 H 1 1.980 . . 1 . 186 . . 70 MET HE1 . 19929 1 206 . 1 1 19 19 MET HE2 H 1 1.980 . . 1 . 186 . . 70 MET HE2 . 19929 1 207 . 1 1 19 19 MET HE3 H 1 1.980 . . 1 . 186 . . 70 MET HE3 . 19929 1 208 . 1 1 19 19 MET CA C 13 57.267 . . 1 . 177 . . 70 MET CA . 19929 1 209 . 1 1 19 19 MET CB C 13 32.555 0.001 . 1 . 179 . . 70 MET CB . 19929 1 210 . 1 1 19 19 MET CG C 13 32.270 0.002 . 1 . 182 . . 70 MET CG . 19929 1 211 . 1 1 19 19 MET CE C 13 16.942 . . 1 . 185 . . 70 MET CE . 19929 1 212 . 1 1 19 19 MET N N 15 118.227 . . 1 . 184 . . 70 MET N . 19929 1 213 . 1 1 20 20 LYS H H 1 7.850 . . 1 . 187 . . 71 LYS H . 19929 1 214 . 1 1 20 20 LYS HA H 1 4.126 . . 1 . 200 . . 71 LYS HA . 19929 1 215 . 1 1 20 20 LYS HB2 H 1 1.841 . . 2 . 193 . . 71 LYS HB2 . 19929 1 216 . 1 1 20 20 LYS HB3 H 1 1.753 . . 2 . 191 . . 71 LYS HB3 . 19929 1 217 . 1 1 20 20 LYS HG2 H 1 1.463 . . 2 . 199 . . 71 LYS HG2 . 19929 1 218 . 1 1 20 20 LYS HG3 H 1 1.376 . . 2 . 197 . . 71 LYS HG3 . 19929 1 219 . 1 1 20 20 LYS HD2 H 1 1.630 . . 1 . 194 . . 71 LYS HD2 . 19929 1 220 . 1 1 20 20 LYS HD3 H 1 1.630 . . 1 . 196 . . 71 LYS HD3 . 19929 1 221 . 1 1 20 20 LYS HE2 H 1 2.908 . . 1 . 189 . . 71 LYS HE2 . 19929 1 222 . 1 1 20 20 LYS HE3 H 1 2.908 . . 1 . 188 . . 71 LYS HE3 . 19929 1 223 . 1 1 20 20 LYS CA C 13 57.860 . . 1 . 201 . . 71 LYS CA . 19929 1 224 . 1 1 20 20 LYS CB C 13 32.790 0.016 . 1 . 192 . . 71 LYS CB . 19929 1 225 . 1 1 20 20 LYS CG C 13 24.921 0.006 . 1 . 198 . . 71 LYS CG . 19929 1 226 . 1 1 20 20 LYS CD C 13 29.229 . . 1 . 195 . . 71 LYS CD . 19929 1 227 . 1 1 20 20 LYS CE C 13 42.118 . . 1 . 190 . . 71 LYS CE . 19929 1 228 . 1 1 20 20 LYS N N 15 120.040 . . 1 . 202 . . 71 LYS N . 19929 1 229 . 1 1 21 21 GLU HA H 1 4.129 . . 1 . 209 . . 72 GLU HA . 19929 1 230 . 1 1 21 21 GLU HB2 H 1 2.030 . . 1 . 206 . . 72 GLU HB2 . 19929 1 231 . 1 1 21 21 GLU HB3 H 1 2.030 . . 1 . 208 . . 72 GLU HB3 . 19929 1 232 . 1 1 21 21 GLU HG2 H 1 2.298 . . 2 . 205 . . 72 GLU HG2 . 19929 1 233 . 1 1 21 21 GLU HG3 H 1 2.212 . . 2 . 203 . . 72 GLU HG3 . 19929 1 234 . 1 1 21 21 GLU CA C 13 57.453 . . 1 . 210 . . 72 GLU CA . 19929 1 235 . 1 1 21 21 GLU CB C 13 30.060 . . 1 . 207 . . 72 GLU CB . 19929 1 236 . 1 1 21 21 GLU CG C 13 36.319 0.001 . 1 . 204 . . 72 GLU CG . 19929 1 237 . 1 1 22 22 LYS HA H 1 4.214 . . 1 . 217 . . 73 LYS HA . 19929 1 238 . 1 1 22 22 LYS HB2 H 1 1.839 . . 1 . 216 . . 73 LYS HB2 . 19929 1 239 . 1 1 22 22 LYS HB3 H 1 1.839 . . 1 . 215 . . 73 LYS HB3 . 19929 1 240 . 1 1 22 22 LYS HD2 H 1 1.605 . . 1 . 211 . . 73 LYS HD2 . 19929 1 241 . 1 1 22 22 LYS HD3 H 1 1.605 . . 1 . 213 . . 73 LYS HD3 . 19929 1 242 . 1 1 22 22 LYS CA C 13 56.627 . . 1 . 218 . . 73 LYS CA . 19929 1 243 . 1 1 22 22 LYS CB C 13 32.599 . . 1 . 214 . . 73 LYS CB . 19929 1 244 . 1 1 22 22 LYS CD C 13 28.997 . . 1 . 212 . . 73 LYS CD . 19929 1 245 . 1 1 23 23 GLY H H 1 8.084 . . 1 . 219 . . 74 GLY H . 19929 1 246 . 1 1 23 23 GLY HA2 H 1 3.850 . . 1 . 223 . . 74 GLY HA2 . 19929 1 247 . 1 1 23 23 GLY HA3 H 1 3.850 . . 1 . 221 . . 74 GLY HA3 . 19929 1 248 . 1 1 23 23 GLY CA C 13 45.662 . . 1 . 222 . . 74 GLY CA . 19929 1 249 . 1 1 23 23 GLY N N 15 108.551 . . 1 . 220 . . 74 GLY N . 19929 1 250 . 1 1 24 24 LEU H H 1 7.794 . . 1 . 225 . . 75 LEU H . 19929 1 251 . 1 1 24 24 LEU HA H 1 4.112 . . 1 . 236 . . 75 LEU HA . 19929 1 252 . 1 1 24 24 LEU HB2 H 1 1.330 . . 2 . 233 . . 75 LEU HB2 . 19929 1 253 . 1 1 24 24 LEU HB3 H 1 1.218 . . 2 . 231 . . 75 LEU HB3 . 19929 1 254 . 1 1 24 24 LEU HG H 1 1.311 . . 1 . 229 . . 75 LEU HG . 19929 1 255 . 1 1 24 24 LEU HD11 H 1 0.673 . . 2 . 234 . . 75 LEU HD11 . 19929 1 256 . 1 1 24 24 LEU HD12 H 1 0.673 . . 2 . 234 . . 75 LEU HD12 . 19929 1 257 . 1 1 24 24 LEU HD13 H 1 0.673 . . 2 . 234 . . 75 LEU HD13 . 19929 1 258 . 1 1 24 24 LEU HD21 H 1 0.738 . . 2 . 227 . . 75 LEU HD21 . 19929 1 259 . 1 1 24 24 LEU HD22 H 1 0.738 . . 2 . 227 . . 75 LEU HD22 . 19929 1 260 . 1 1 24 24 LEU HD23 H 1 0.738 . . 2 . 227 . . 75 LEU HD23 . 19929 1 261 . 1 1 24 24 LEU CA C 13 55.502 . . 1 . 224 . . 75 LEU CA . 19929 1 262 . 1 1 24 24 LEU CB C 13 42.369 0.005 . 1 . 232 . . 75 LEU CB . 19929 1 263 . 1 1 24 24 LEU CG C 13 26.785 . . 1 . 230 . . 75 LEU CG . 19929 1 264 . 1 1 24 24 LEU CD1 C 13 23.497 . . 2 . 235 . . 75 LEU CD1 . 19929 1 265 . 1 1 24 24 LEU CD2 C 13 24.879 . . 2 . 228 . . 75 LEU CD2 . 19929 1 266 . 1 1 24 24 LEU N N 15 120.959 . . 1 . 226 . . 75 LEU N . 19929 1 267 . 1 1 25 25 PHE H H 1 7.971 . . 1 . 237 . . 76 PHE H . 19929 1 268 . 1 1 25 25 PHE HA H 1 4.504 . . 1 . 238 . . 76 PHE HA . 19929 1 269 . 1 1 25 25 PHE HB2 H 1 3.107 . . 2 . 241 . . 76 PHE HB2 . 19929 1 270 . 1 1 25 25 PHE HB3 H 1 2.848 . . 2 . 240 . . 76 PHE HB3 . 19929 1 271 . 1 1 25 25 PHE CA C 13 57.174 . . 1 . 239 . . 76 PHE CA . 19929 1 272 . 1 1 25 25 PHE CB C 13 39.394 . . 1 . 242 . . 76 PHE CB . 19929 1 273 . 1 1 25 25 PHE N N 15 119.166 . . 1 . 243 . . 76 PHE N . 19929 1 274 . 1 1 26 26 NH2 HN1 H 1 6.995 . . 2 . 246 . . 77 NH2 HN1 . 19929 1 275 . 1 1 26 26 NH2 HN2 H 1 7.283 . . 2 . 247 . . 77 NH2 HN2 . 19929 1 276 . 1 1 26 26 NH2 N N 15 107.980 0.001 . 1 . 245 . . 77 NH2 N . 19929 1 stop_ save_