data_19856 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a peptoid analogue of maculatin G15 in DPC micelles ; _BMRB_accession_number 19856 _BMRB_flat_file_name bmr19856.str _Entry_type original _Submission_date 2014-03-15 _Accession_date 2014-03-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uggerhoej Lars E. . 2 Guentert Peter . . 3 Wimmer Reinhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-16 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19882 'identical peptide sequence, but with cis-peptide bond at the peptoid residue' 19883 'peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13' stop_ _Original_release_date 2014-07-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural features of peptoid-peptide hybrids in lipid-water interfaces' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uggerhoej Lars E. . 2 Munk Jens K. . 3 Hansen Paul R. . 4 Guentert Peter . . 5 Wimmer Reinhard . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'a peptoid analogue of maculatin G15 in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'UNKNOWN ATOM OR ION' $entity_UNX stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2001.407 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GLFGVLAKVAXHVVGAIAEH FX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 PHE 4 4 GLY 5 5 VAL 6 6 LEU 7 7 ALA 8 8 LYS 9 9 VAL 10 10 ALA 11 11 I4G 12 12 HIS 13 13 VAL 14 14 VAL 15 15 GLY 16 16 ALA 17 17 ILE 18 18 ALA 19 19 GLU 20 20 HIS 21 21 PHE 22 22 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MMJ "Structure Of A Peptoid Analogue Of Maculatin G15 In Dpc Micelles" 95.45 22 100.00 100.00 1.19e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_I4G _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-(2-methylpropyl)glycine _BMRB_code I4G _PDB_code I4G _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H2 H2 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD13 HD13 H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD23 HD23 H . 0 . ? HD22 HD22 H . 0 . ? HD21 HD21 H . 0 . ? HA2 HA2 H . 0 . ? HA3 HA3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CD2 CG ? ? SING OXT C ? ? SING CB CG ? ? SING CB N ? ? SING CG CD1 ? ? SING N CA ? ? DOUB C O ? ? SING C CA ? ? SING N H2 ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG ? ? SING CD1 HD13 ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD2 HD23 ? ? SING CD2 HD22 ? ? SING CD2 HD21 ? ? SING CA HA2 ? ? SING CA HA3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_UNX _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'UNKNOWN ATOM OR ION' _BMRB_code UNX _PDB_code UNX _Molecular_mass 0.000 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons UNK UNK X . 0 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 'Brown-spotted treefrog' 95132 Eukaryota Metazoa Litoria genimaculata 'Australian tree frog' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' DPC 150 mM [U-2H] 'potassium phosphate' 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'sample_1 titrated with 2, 5 and 10mM of Gd(DTPA-BMA)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 3 mM . . 'natural abundance' 'sodium azide' 2 mM . . 'natural abundance' DPC 150 mM . . [U-2H] 'potassium phosphate' 10 mM . . 'natural abundance' Gd(DTPA-BMA) . mM 2 10 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'torsion angle constraints from chemical shifts' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_pseudo-3D-inversion_recovery_weighted_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo-3D-inversion recovery weighted NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 310.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.63 internal indirect . . . 0.25144954 water H 1 protons ppm 4.63 internal direct . . . 1.00000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.045 0.01 2 2 1 1 GLY HA3 H 3.862 0.01 2 3 1 1 GLY CA C 43.584 0.10 1 4 2 2 LEU HA H 3.998 0.01 1 5 2 2 LEU HB2 H 1.611 0.01 2 6 2 2 LEU HB3 H 1.505 0.01 2 7 2 2 LEU HG H 1.516 0.01 1 8 2 2 LEU HD1 H 0.859 0.01 2 9 2 2 LEU HD2 H 0.786 0.01 2 10 2 2 LEU CA C 58.480 0.10 1 11 2 2 LEU CB C 42.447 0.10 1 12 2 2 LEU CG C 27.291 0.10 1 13 2 2 LEU CD1 C 24.371 0.10 2 14 2 2 LEU CD2 C 25.077 0.10 2 15 3 3 PHE H H 8.946 0.01 1 16 3 3 PHE HA H 4.165 0.01 1 17 3 3 PHE HB2 H 3.159 0.01 2 18 3 3 PHE HB3 H 3.120 0.01 2 19 3 3 PHE HD1 H 7.233 0.01 3 20 3 3 PHE HE1 H 7.136 0.01 3 21 3 3 PHE HE2 H 7.136 0.01 3 22 3 3 PHE CA C 61.601 0.10 1 23 3 3 PHE CB C 37.969 0.10 1 24 3 3 PHE CD1 C 131.466 0.10 3 25 4 4 GLY H H 8.199 0.01 1 26 4 4 GLY HA2 H 3.961 0.01 2 27 4 4 GLY HA3 H 3.807 0.01 2 28 4 4 GLY CA C 46.903 0.10 1 29 5 5 VAL H H 7.715 0.01 1 30 5 5 VAL HA H 3.785 0.01 1 31 5 5 VAL HB H 2.198 0.01 1 32 5 5 VAL HG1 H 1.049 0.01 2 33 5 5 VAL HG2 H 0.913 0.01 2 34 5 5 VAL CA C 65.813 0.10 1 35 5 5 VAL CB C 31.877 0.10 1 36 5 5 VAL CG1 C 22.490 0.10 2 37 5 5 VAL CG2 C 21.498 0.10 2 38 6 6 LEU H H 8.016 0.01 1 39 6 6 LEU HA H 3.973 0.01 1 40 6 6 LEU HB2 H 1.819 0.01 2 41 6 6 LEU HB3 H 1.422 0.01 2 42 6 6 LEU HG H 1.808 0.01 1 43 6 6 LEU HD1 H 0.793 0.01 2 44 6 6 LEU HD2 H 0.772 0.01 2 45 6 6 LEU CA C 57.499 0.10 1 46 6 6 LEU CB C 41.484 0.10 1 47 6 6 LEU CG C 26.847 0.10 1 48 6 6 LEU CD1 C 25.442 0.10 2 49 6 6 LEU CD2 C 23.200 0.10 2 50 7 7 ALA H H 8.133 0.01 1 51 7 7 ALA HA H 3.893 0.01 1 52 7 7 ALA HB H 1.373 0.01 1 53 7 7 ALA CA C 54.876 0.10 1 54 7 7 ALA CB C 18.387 0.10 1 55 8 8 LYS H H 7.355 0.01 1 56 8 8 LYS HA H 4.188 0.01 1 57 8 8 LYS HB2 H 1.989 0.01 2 58 8 8 LYS HB3 H 1.950 0.01 2 59 8 8 LYS HG2 H 1.608 0.01 2 60 8 8 LYS HG3 H 1.497 0.01 2 61 8 8 LYS HD2 H 1.687 0.01 2 62 8 8 LYS HD3 H 1.687 0.01 2 63 8 8 LYS HE2 H 2.957 0.01 2 64 8 8 LYS HE3 H 2.957 0.01 2 65 8 8 LYS CA C 57.941 0.10 1 66 8 8 LYS CB C 33.039 0.10 1 67 8 8 LYS CG C 25.210 0.10 1 68 8 8 LYS CD C 29.190 0.10 1 69 8 8 LYS CE C 42.124 0.10 1 70 9 9 VAL H H 7.570 0.01 1 71 9 9 VAL HA H 4.306 0.01 1 72 9 9 VAL HB H 2.289 0.01 1 73 9 9 VAL HG1 H 0.944 0.01 2 74 9 9 VAL HG2 H 0.988 0.01 2 75 9 9 VAL CA C 61.850 0.10 1 76 9 9 VAL CB C 32.635 0.10 1 77 9 9 VAL CG1 C 21.590 0.10 2 78 9 9 VAL CG2 C 20.332 0.10 2 79 10 10 ALA H H 7.759 0.01 1 80 10 10 ALA HA H 4.381 0.01 1 81 10 10 ALA HB H 1.457 0.01 1 82 10 10 ALA CB C 18.925 0.10 1 83 11 11 I4G CA C 53.969 0.10 1 84 11 11 I4G CB C 58.822 0.10 1 85 11 11 I4G CD1 C 22.448 0.10 2 86 11 11 I4G CD2 C 21.958 0.10 2 87 11 11 I4G HA2 H 4.039 0.01 2 88 11 11 I4G HA3 H 3.958 0.01 2 89 11 11 I4G HB2 H 3.421 0.01 2 90 11 11 I4G HB3 H 3.358 0.01 2 91 11 11 I4G HD1 H 0.953 0.01 2 92 11 11 I4G HD2 H 0.896 0.01 2 93 11 11 I4G HG H 1.981 0.01 2 94 12 12 HIS HA H 4.596 0.01 1 95 12 12 HIS HB2 H 3.237 0.01 2 96 12 12 HIS HB3 H 3.191 0.01 2 97 12 12 HIS HD2 H 7.137 0.01 1 98 12 12 HIS HE1 H 8.149 0.01 1 99 12 12 HIS CB C 29.667 0.10 1 100 12 12 HIS CD2 C 119.916 0.10 1 101 12 12 HIS CE1 C 137.894 0.10 1 102 13 13 VAL H H 8.242 0.01 1 103 13 13 VAL HA H 3.728 0.01 1 104 13 13 VAL HB H 2.181 0.01 1 105 13 13 VAL HG1 H 1.008 0.01 2 106 13 13 VAL HG2 H 0.906 0.01 2 107 13 13 VAL CA C 65.941 0.10 1 108 13 13 VAL CB C 32.053 0.10 1 109 13 13 VAL CG1 C 22.584 0.10 2 110 13 13 VAL CG2 C 21.528 0.10 2 111 14 14 VAL H H 8.234 0.01 1 112 14 14 VAL HA H 3.572 0.01 1 113 14 14 VAL HB H 2.115 0.01 1 114 14 14 VAL HG1 H 1.012 0.01 2 115 14 14 VAL HG2 H 0.929 0.01 2 116 14 14 VAL CA C 66.827 0.10 1 117 14 14 VAL CB C 31.394 0.10 1 118 14 14 VAL CG1 C 22.937 0.10 2 119 14 14 VAL CG2 C 21.522 0.10 2 120 15 15 GLY H H 8.285 0.01 1 121 15 15 GLY HA2 H 3.878 0.01 2 122 15 15 GLY HA3 H 3.784 0.01 2 123 15 15 GLY CA C 47.066 0.10 1 124 16 16 ALA H H 7.830 0.01 1 125 16 16 ALA HA H 4.291 0.01 1 126 16 16 ALA HB H 1.504 0.01 1 127 16 16 ALA CA C 54.931 0.10 1 128 16 16 ALA CB C 18.502 0.10 1 129 17 17 ILE H H 8.045 0.01 1 130 17 17 ILE HA H 3.745 0.01 1 131 17 17 ILE HB H 2.067 0.01 1 132 17 17 ILE HG12 H 1.948 0.01 2 133 17 17 ILE HG13 H 1.076 0.01 2 134 17 17 ILE HG2 H 0.991 0.01 1 135 17 17 ILE HD1 H 0.821 0.01 1 136 17 17 ILE CA C 65.356 0.10 1 137 17 17 ILE CB C 38.103 0.10 1 138 17 17 ILE CG1 C 29.280 0.10 1 139 17 17 ILE CG2 C 18.063 0.10 1 140 17 17 ILE CD1 C 13.698 0.10 1 141 18 18 ALA H H 8.467 0.01 1 142 18 18 ALA HA H 4.035 0.01 1 143 18 18 ALA HB H 1.499 0.01 1 144 18 18 ALA CA C 55.415 0.10 1 145 18 18 ALA CB C 18.502 0.10 1 146 19 19 GLU H H 8.007 0.01 1 147 19 19 GLU HA H 3.984 0.01 1 148 19 19 GLU HB2 H 2.057 0.01 2 149 19 19 GLU HB3 H 1.957 0.01 2 150 19 19 GLU HG2 H 2.255 0.01 2 151 19 19 GLU HG3 H 2.152 0.01 2 152 19 19 GLU CA C 58.406 0.10 1 153 19 19 GLU CB C 29.818 0.10 1 154 19 19 GLU CG C 36.122 0.10 1 155 20 20 HIS H H 7.795 0.01 1 156 20 20 HIS HA H 4.265 0.01 1 157 20 20 HIS HB2 H 2.942 0.01 2 158 20 20 HIS HB3 H 2.942 0.01 2 159 20 20 HIS HD2 H 6.161 0.01 1 160 20 20 HIS HE1 H 8.263 0.01 1 161 20 20 HIS CA C 58.390 0.10 1 162 20 20 HIS CB C 29.560 0.10 1 163 20 20 HIS CD2 C 119.863 0.10 1 164 20 20 HIS CE1 C 137.526 0.10 1 165 21 21 PHE H H 7.899 0.01 1 166 21 21 PHE HA H 4.423 0.01 1 167 21 21 PHE HB2 H 3.294 0.01 2 168 21 21 PHE HB3 H 2.860 0.01 2 169 21 21 PHE HD1 H 7.455 0.01 3 170 21 21 PHE HD2 H 7.455 0.01 3 171 21 21 PHE HE1 H 7.262 0.01 3 172 21 21 PHE HE2 H 7.262 0.01 3 173 21 21 PHE HZ H 7.140 0.01 1 174 21 21 PHE CA C 58.818 0.10 1 175 21 21 PHE CB C 40.237 0.10 1 176 21 21 PHE CD1 C 132.277 0.10 3 177 21 21 PHE CE1 C 130.940 0.10 3 178 21 21 PHE CZ C 129.177 0.10 1 179 22 22 NH2 HN1 H 7.211 0.01 2 180 22 22 NH2 HN2 H 7.154 0.01 2 stop_ save_