data_19693 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of oxidized dimeric form of human defensin 5 ; _BMRB_accession_number 19693 _BMRB_flat_file_name bmr19693.str _Entry_type original _Submission_date 2013-12-19 _Accession_date 2013-12-19 _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 Ziarek Joshua J. . 2 Wommack Andrew J. . 3 Robson Scott A. . 4 Wagner Gerhard . . 5 Nolan Elizabeth M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 334 "13C chemical shifts" 236 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18705 'Antimicrobial Peptide Human Defensin 5' stop_ _Original_release_date 2014-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discovery and Characterization of a Disulfide-Locked C2-Symmetric Defensin Peptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25181039 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ziarek Joshua J. . 2 Wommack Andrew J. . 3 Robson Scott A. . 4 Wagner Gerhard . . 5 Nolan Elizabeth M. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'oxidized dimeric form of human defensin 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human_defensin_5 1' $entity 'human_defensin_5 2' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'human_defensin_5 1' 1 'human_defensin_5 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3594.227 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; ATCYCRTGRCATRESLSGVC EISGRLYRLCCR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 CYS 4 TYR 5 CYS 6 ARG 7 THR 8 GLY 9 ARG 10 CYS 11 ALA 12 THR 13 ARG 14 GLU 15 SER 16 LEU 17 SER 18 GLY 19 VAL 20 CYS 21 GLU 22 ILE 23 SER 24 GLY 25 ARG 26 LEU 27 TYR 28 ARG 29 LEU 30 CYS 31 CYS 32 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-28 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 BMRB 18705 entity 100.00 32 100.00 100.00 1.41e-11 PDB 1ZMP "Crystal Structure Of Human Defensin-5" 100.00 32 100.00 100.00 1.41e-11 PDB 2LXZ "Solution Structure Of The Antimicrobial Peptide Human Defensin 5" 100.00 32 100.00 100.00 1.41e-11 PDB 2MIT "Solution Structure Of Oxidized Dimeric Form Of Human Defensin 5" 100.00 32 100.00 100.00 1.41e-11 EMBL CCD28566 "human alpha-defensin 5 proform [synthetic construct]" 100.00 94 100.00 100.00 8.98e-13 GB AAA35754 "defensin 5 [Homo sapiens]" 100.00 94 100.00 100.00 8.98e-13 GB AAH69690 "Defensin, alpha 5, Paneth cell-specific [Homo sapiens]" 100.00 94 100.00 100.00 8.98e-13 GB AAI07080 "Defensin, alpha 5, Paneth cell-specific [Homo sapiens]" 100.00 94 100.00 100.00 8.98e-13 GB AAT68886 "defensin, alpha 5, Paneth cell-specific [Homo sapiens]" 100.00 94 100.00 100.00 8.98e-13 GB ADQ32910 "defensin, alpha 5, Paneth cell-specific [synthetic construct]" 100.00 94 100.00 100.00 8.98e-13 REF NP_066290 "defensin-5 preproprotein [Homo sapiens]" 100.00 94 100.00 100.00 8.98e-13 SP Q01523 "RecName: Full=Defensin-5; AltName: Full=Defensin, alpha 5; AltName: Full=HD5(20-94); Contains: RecName: Full=HD5(23-94); Contai" 100.00 94 100.00 100.00 8.98e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity Human 9606 Eukaryota Metazoa Homo sapiens 'DEFA5, DEF5' 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 'recombinant technology' . Escherichia coli . PJ201-TEV-HD5oxidized 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 0.5 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Mixed dimer. [U-15N,13-C]-HD5 was mixed with unlabeled-HD5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM '[U-99% 13C; U-99% 15N]' $entity 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 'ionic strength' 0 . M pH 4 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'human_defensin_5 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 ALA HA H 4.197 0.000 . 2 1 1 ALA HB H 1.464 0.000 . 3 1 1 ALA C C 173.123 0.000 . 4 1 1 ALA CA C 49.241 0.000 . 5 1 1 ALA CB C 16.981 0.000 . 6 2 2 THR H H 8.365 0.000 . 7 2 2 THR HA H 4.571 0.000 . 8 2 2 THR HB H 4.001 0.000 . 9 2 2 THR HG2 H 1.182 0.000 . 10 2 2 THR C C 173.249 0.000 . 11 2 2 THR CA C 59.977 0.000 . 12 2 2 THR CB C 68.060 0.000 . 13 2 2 THR CG2 C 19.234 0.000 . 14 2 2 THR N N 115.586 0.000 . 15 3 3 CYS H H 8.279 0.000 . 16 3 3 CYS HA H 5.529 0.000 . 17 3 3 CYS HB2 H 2.635 0.000 . 18 3 3 CYS HB3 H 2.296 0.000 . 19 3 3 CYS C C 170.990 0.000 . 20 3 3 CYS CA C 52.424 0.000 . 21 3 3 CYS CB C 47.514 0.000 . 22 3 3 CYS N N 122.021 0.000 . 23 4 4 TYR H H 8.632 0.000 . 24 4 4 TYR HA H 4.736 0.000 . 25 4 4 TYR HB2 H 3.164 0.000 . 26 4 4 TYR HB3 H 2.430 0.000 . 27 4 4 TYR HD1 H 7.119 0.000 . 28 4 4 TYR HD2 H 7.119 0.000 . 29 4 4 TYR HE1 H 6.680 0.000 . 30 4 4 TYR HE2 H 6.680 0.000 . 31 4 4 TYR C C 174.633 0.000 . 32 4 4 TYR CA C 53.772 0.000 . 33 4 4 TYR CB C 39.602 0.000 . 34 4 4 TYR CD1 C 131.116 0.000 . 35 4 4 TYR CE1 C 115.594 0.000 . 36 4 4 TYR N N 117.786 0.000 . 37 5 5 CYS H H 8.902 0.000 . 38 5 5 CYS HA H 5.397 0.000 . 39 5 5 CYS HB2 H 3.123 0.000 . 40 5 5 CYS HB3 H 2.741 0.000 . 41 5 5 CYS C C 174.239 0.000 . 42 5 5 CYS CA C 53.833 0.000 . 43 5 5 CYS CB C 41.545 0.000 . 44 5 5 CYS N N 118.451 0.000 . 45 6 6 ARG H H 9.615 0.000 . 46 6 6 ARG HA H 5.018 0.000 . 47 6 6 ARG HB2 H 1.933 0.000 . 48 6 6 ARG HB3 H 1.706 0.000 . 49 6 6 ARG HG2 H 1.570 0.000 . 50 6 6 ARG HG3 H 1.570 0.000 . 51 6 6 ARG HD2 H 3.263 0.000 . 52 6 6 ARG HD3 H 3.263 0.000 . 53 6 6 ARG C C 175.445 0.000 . 54 6 6 ARG CA C 51.799 0.000 . 55 6 6 ARG CB C 30.528 0.000 . 56 6 6 ARG CG C 24.736 0.000 . 57 6 6 ARG CD C 40.665 0.000 . 58 6 6 ARG N N 123.236 0.000 . 59 7 7 THR H H 8.713 0.000 . 60 7 7 THR HA H 4.349 0.000 . 61 7 7 THR HB H 4.194 0.000 . 62 7 7 THR HG2 H 1.001 0.000 . 63 7 7 THR C C 175.851 0.000 . 64 7 7 THR CA C 59.780 0.000 . 65 7 7 THR CB C 66.445 0.000 . 66 7 7 THR CG2 C 19.557 0.000 . 67 7 7 THR N N 113.052 0.000 . 68 8 8 GLY H H 7.884 0.000 . 69 8 8 GLY HA2 H 4.139 0.000 . 70 8 8 GLY HA3 H 3.776 0.000 . 71 8 8 GLY C C 172.031 0.000 . 72 8 8 GLY CA C 41.730 0.000 . 73 8 8 GLY N N 111.886 0.000 . 74 9 9 ARG H H 8.031 0.000 . 75 9 9 ARG HA H 4.137 0.000 . 76 9 9 ARG HB2 H 1.892 0.000 . 77 9 9 ARG HB3 H 1.685 0.000 . 78 9 9 ARG HG2 H 1.623 0.000 . 79 9 9 ARG HG3 H 1.623 0.000 . 80 9 9 ARG HD2 H 3.162 0.000 . 81 9 9 ARG HD3 H 3.162 0.000 . 82 9 9 ARG HE H 7.121 0.000 . 83 9 9 ARG C C 177.133 0.000 . 84 9 9 ARG CA C 53.246 0.000 . 85 9 9 ARG CB C 28.531 0.000 . 86 9 9 ARG CG C 24.425 0.000 . 87 9 9 ARG CD C 40.898 0.000 . 88 9 9 ARG N N 117.348 0.000 . 89 9 9 ARG NE N 84.590 0.000 . 90 10 10 CYS H H 8.583 0.000 . 91 10 10 CYS HA H 4.714 0.000 . 92 10 10 CYS HB2 H 3.336 0.000 . 93 10 10 CYS HB3 H 2.714 0.000 . 94 10 10 CYS CA C 50.246 0.000 . 95 10 10 CYS CB C 33.460 0.000 . 96 10 10 CYS N N 117.348 0.000 . 97 11 11 ALA HA H 4.296 0.000 . 98 11 11 ALA HB H 1.314 0.000 . 99 11 11 ALA CA C 49.629 0.000 . 100 11 11 ALA CB C 16.647 0.000 . 101 12 12 THR HB H 4.115 0.000 . 102 12 12 THR HG2 H 1.252 0.000 . 103 12 12 THR CB C 67.089 0.000 . 104 12 12 THR CG2 C 19.234 0.000 . 105 13 13 ARG HA H 4.073 0.000 . 106 13 13 ARG HB2 H 1.995 0.000 . 107 13 13 ARG HB3 H 1.995 0.000 . 108 13 13 ARG HG2 H 1.647 0.000 . 109 13 13 ARG HG3 H 1.647 0.000 . 110 13 13 ARG HD2 H 3.202 0.000 . 111 13 13 ARG HD3 H 3.202 0.000 . 112 13 13 ARG HE H 7.208 0.000 . 113 13 13 ARG CA C 55.450 0.000 . 114 13 13 ARG CB C 25.699 0.000 . 115 13 13 ARG CG C 25.376 0.000 . 116 13 13 ARG CD C 40.575 0.000 . 117 13 13 ARG NE N 84.363 0.000 . 118 14 14 GLU HG2 H 2.327 0.000 . 119 14 14 GLU HG3 H 2.327 0.000 . 120 14 14 GLU CG C 31.520 0.000 . 121 15 15 SER HA H 4.692 0.000 . 122 15 15 SER HB2 H 3.770 0.000 . 123 15 15 SER HB3 H 3.770 0.000 . 124 15 15 SER CB C 62.241 0.000 . 125 16 16 LEU HA H 4.760 0.000 . 126 16 16 LEU HB2 H 1.986 0.000 . 127 16 16 LEU HB3 H 1.514 0.000 . 128 16 16 LEU HG H 1.100 0.000 . 129 16 16 LEU HD1 H 0.944 0.000 . 130 16 16 LEU HD2 H 1.581 0.000 . 131 16 16 LEU C C 177.552 0.000 . 132 16 16 LEU CA C 54.175 0.000 . 133 16 16 LEU CB C 38.191 0.000 . 134 16 16 LEU CG C 21.498 0.000 . 135 16 16 LEU CD1 C 23.436 0.000 . 136 16 16 LEU CD2 C 25.053 0.000 . 137 17 17 SER H H 9.441 0.000 . 138 17 17 SER HA H 5.001 0.000 . 139 17 17 SER HB2 H 3.948 0.000 . 140 17 17 SER HB3 H 3.358 0.000 . 141 17 17 SER C C 171.536 0.000 . 142 17 17 SER CA C 55.531 0.000 . 143 17 17 SER CB C 63.316 0.000 . 144 17 17 SER N N 124.162 0.000 . 145 18 18 GLY H H 7.359 0.000 . 146 18 18 GLY HA2 H 4.414 0.000 . 147 18 18 GLY HA3 H 3.956 0.000 . 148 18 18 GLY C C 170.584 0.000 . 149 18 18 GLY CA C 41.868 0.000 . 150 18 18 GLY N N 108.239 0.000 . 151 19 19 VAL H H 8.303 0.000 . 152 19 19 VAL HA H 5.134 0.000 . 153 19 19 VAL HB H 1.994 0.000 . 154 19 19 VAL HG1 H 0.908 0.000 . 155 19 19 VAL HG2 H 0.828 0.000 . 156 19 19 VAL C C 174.836 0.000 . 157 19 19 VAL CA C 57.390 0.000 . 158 19 19 VAL CB C 33.578 0.000 . 159 19 19 VAL CG1 C 19.296 0.000 . 160 19 19 VAL CG2 C 16.647 0.000 . 161 19 19 VAL N N 112.833 0.000 . 162 20 20 CYS H H 9.245 0.000 . 163 20 20 CYS HA H 4.884 0.000 . 164 20 20 CYS HB2 H 2.740 0.000 . 165 20 20 CYS HB3 H 3.040 0.000 . 166 20 20 CYS C C 172.069 0.000 . 167 20 20 CYS CA C 51.297 0.000 . 168 20 20 CYS CB C 42.803 0.000 . 169 20 20 CYS N N 120.436 0.000 . 170 21 21 GLU H H 8.981 0.000 . 171 21 21 GLU HA H 5.183 0.000 . 172 21 21 GLU HB2 H 2.091 0.000 . 173 21 21 GLU HB3 H 1.841 0.000 . 174 21 21 GLU HG2 H 2.294 0.000 . 175 21 21 GLU HG3 H 2.112 0.000 . 176 21 21 GLU C C 174.811 0.000 . 177 21 21 GLU CA C 52.216 0.000 . 178 21 21 GLU CB C 25.376 0.000 . 179 21 21 GLU CG C 29.580 0.000 . 180 21 21 GLU N N 128.078 0.000 . 181 22 22 ILE H H 8.884 0.000 . 182 22 22 ILE HA H 4.245 0.000 . 183 22 22 ILE HB H 1.580 0.000 . 184 22 22 ILE HG12 H 0.987 0.000 . 185 22 22 ILE HG13 H 0.553 0.000 . 186 22 22 ILE HG2 H 0.669 0.000 . 187 22 22 ILE HD1 H -0.094 0.000 . 188 22 22 ILE C C 175.839 0.000 . 189 22 22 ILE CA C 58.037 0.000 . 190 22 22 ILE CB C 38.309 0.000 . 191 22 22 ILE CG1 C 24.347 0.000 . 192 22 22 ILE CG2 C 14.707 0.000 . 193 22 22 ILE CD1 C 10.073 0.000 . 194 22 22 ILE N N 127.676 0.000 . 195 23 23 SER H H 9.442 0.000 . 196 23 23 SER HA H 4.016 0.000 . 197 23 23 SER HB2 H 4.230 0.000 . 198 23 23 SER HB3 H 3.820 0.000 . 199 23 23 SER C C 174.785 0.000 . 200 23 23 SER CA C 56.097 0.000 . 201 23 23 SER CB C 59.837 0.000 . 202 23 23 SER N N 123.963 0.000 . 203 24 24 GLY H H 8.570 0.000 . 204 24 24 GLY HA2 H 4.100 0.000 . 205 24 24 GLY HA3 H 3.633 0.000 . 206 24 24 GLY C C 173.389 0.000 . 207 24 24 GLY CA C 42.608 0.000 . 208 24 24 GLY N N 104.009 0.000 . 209 25 25 ARG H H 7.822 0.000 . 210 25 25 ARG HA H 4.513 0.000 . 211 25 25 ARG HB2 H 1.724 0.000 . 212 25 25 ARG HB3 H 1.554 0.000 . 213 25 25 ARG HG2 H 1.524 0.000 . 214 25 25 ARG HG3 H 1.364 0.000 . 215 25 25 ARG HD2 H 3.109 0.000 . 216 25 25 ARG HD3 H 3.109 0.000 . 217 25 25 ARG HE H 7.074 0.000 . 218 25 25 ARG C C 172.869 0.000 . 219 25 25 ARG CA C 51.617 0.000 . 220 25 25 ARG CB C 30.201 0.000 . 221 25 25 ARG CG C 24.425 0.000 . 222 25 25 ARG CD C 40.575 0.000 . 223 25 25 ARG N N 120.867 0.000 . 224 25 25 ARG NE N 84.641 0.000 . 225 26 26 LEU H H 8.091 0.000 . 226 26 26 LEU HA H 4.565 0.000 . 227 26 26 LEU HB2 H 1.452 0.000 . 228 26 26 LEU HB3 H 1.452 0.000 . 229 26 26 LEU HG H 1.329 0.000 . 230 26 26 LEU HD1 H 0.729 0.000 . 231 26 26 LEU HD2 H 0.799 0.000 . 232 26 26 LEU C C 175.712 0.000 . 233 26 26 LEU CA C 51.739 0.000 . 234 26 26 LEU CB C 40.261 0.000 . 235 26 26 LEU CG C 24.600 0.000 . 236 26 26 LEU CD1 C 21.820 0.000 . 237 26 26 LEU CD2 C 21.820 0.000 . 238 26 26 LEU N N 123.477 0.000 . 239 27 27 TYR H H 9.031 0.000 . 240 27 27 TYR HA H 4.460 0.000 . 241 27 27 TYR HB2 H 2.693 0.000 . 242 27 27 TYR HB3 H 2.345 0.000 . 243 27 27 TYR HD1 H 6.768 0.000 . 244 27 27 TYR HD2 H 6.768 0.000 . 245 27 27 TYR HE1 H 6.679 0.000 . 246 27 27 TYR HE2 H 6.679 0.000 . 247 27 27 TYR C C 174.976 0.000 . 248 27 27 TYR CA C 54.890 0.000 . 249 27 27 TYR CB C 37.029 0.000 . 250 27 27 TYR CD1 C 130.146 0.000 . 251 27 27 TYR CE1 C 115.594 0.000 . 252 27 27 TYR N N 124.804 0.000 . 253 28 28 ARG H H 9.196 0.000 . 254 28 28 ARG HA H 4.383 0.000 . 255 28 28 ARG HB2 H 1.683 0.000 . 256 28 28 ARG HB3 H 1.683 0.000 . 257 28 28 ARG HG2 H 1.679 0.000 . 258 28 28 ARG HG3 H 1.533 0.000 . 259 28 28 ARG HD2 H 3.228 0.000 . 260 28 28 ARG HD3 H 3.021 0.000 . 261 28 28 ARG HE H 7.192 0.000 . 262 28 28 ARG HH11 H 6.516 0.000 . 263 28 28 ARG C C 174.481 0.000 . 264 28 28 ARG CA C 53.833 0.000 . 265 28 28 ARG CB C 28.603 0.000 . 266 28 28 ARG CG C 26.911 0.000 . 267 28 28 ARG CD C 40.432 0.000 . 268 28 28 ARG N N 123.114 0.000 . 269 28 28 ARG NE N 85.489 0.000 . 270 28 28 ARG NH1 N 71.183 0.000 . 271 29 29 LEU H H 8.329 0.000 . 272 29 29 LEU HA H 4.982 0.000 . 273 29 29 LEU HB2 H 1.490 0.000 . 274 29 29 LEU HB3 H 0.596 0.000 . 275 29 29 LEU HG H 1.235 0.000 . 276 29 29 LEU HD1 H 0.459 0.000 . 277 29 29 LEU HD2 H 0.561 0.000 . 278 29 29 LEU C C 174.925 0.000 . 279 29 29 LEU CA C 50.185 0.000 . 280 29 29 LEU CB C 37.792 0.000 . 281 29 29 LEU CG C 24.347 0.000 . 282 29 29 LEU CD1 C 23.112 0.000 . 283 29 29 LEU CD2 C 21.239 0.000 . 284 29 29 LEU N N 120.619 0.000 . 285 30 30 CYS H H 8.786 0.000 . 286 30 30 CYS HA H 5.287 0.000 . 287 30 30 CYS HB2 H 3.146 0.000 . 288 30 30 CYS HB3 H 2.499 0.000 . 289 30 30 CYS C C 174.646 0.000 . 290 30 30 CYS CA C 50.276 0.000 . 291 30 30 CYS CB C 39.605 0.000 . 292 30 30 CYS N N 125.083 0.000 . 293 31 31 CYS H H 8.954 0.000 . 294 31 31 CYS HA H 5.666 0.000 . 295 31 31 CYS HB2 H 2.975 0.000 . 296 31 31 CYS HB3 H 2.892 0.000 . 297 31 31 CYS C C 174.011 0.000 . 298 31 31 CYS CA C 53.018 0.000 . 299 31 31 CYS CB C 46.072 0.000 . 300 31 31 CYS N N 120.846 0.000 . 301 32 32 ARG H H 9.060 0.000 . 302 32 32 ARG HA H 4.667 0.000 . 303 32 32 ARG HB2 H 1.847 0.000 . 304 32 32 ARG HB3 H 1.847 0.000 . 305 32 32 ARG HG2 H 2.044 0.000 . 306 32 32 ARG HG3 H 2.018 0.000 . 307 32 32 ARG HD2 H 3.313 0.000 . 308 32 32 ARG HD3 H 3.313 0.000 . 309 32 32 ARG HE H 7.306 0.000 . 310 32 32 ARG C C 177.980 0.000 . 311 32 32 ARG CA C 52.863 0.000 . 312 32 32 ARG CB C 24.729 0.000 . 313 32 32 ARG CG C 28.933 0.000 . 314 32 32 ARG CD C 40.575 0.000 . 315 32 32 ARG N N 123.114 0.000 . 316 32 32 ARG NE N 84.346 0.000 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'human_defensin_5 2' _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 1 101 1 ALA HA H 4.197 0.000 . 2 101 1 ALA HB H 1.464 0.000 . 3 101 1 ALA C C 173.123 0.000 . 4 101 1 ALA CA C 49.241 0.000 . 5 101 1 ALA CB C 16.981 0.000 . 6 102 2 THR H H 8.365 0.000 . 7 102 2 THR HA H 4.571 0.000 . 8 102 2 THR HB H 4.001 0.000 . 9 102 2 THR HG2 H 1.182 0.000 . 10 102 2 THR C C 173.249 0.000 . 11 102 2 THR CA C 59.977 0.000 . 12 102 2 THR CB C 68.060 0.000 . 13 102 2 THR CG2 C 19.234 0.000 . 14 102 2 THR N N 115.586 0.000 . 15 103 3 CYS H H 8.279 0.000 . 16 103 3 CYS HA H 5.529 0.000 . 17 103 3 CYS HB2 H 2.635 0.000 . 18 103 3 CYS HB3 H 2.296 0.000 . 19 103 3 CYS C C 170.990 0.000 . 20 103 3 CYS CA C 52.424 0.000 . 21 103 3 CYS CB C 47.514 0.000 . 22 103 3 CYS N N 122.021 0.000 . 23 104 4 TYR H H 8.632 0.000 . 24 104 4 TYR HA H 4.736 0.000 . 25 104 4 TYR HB2 H 3.164 0.000 . 26 104 4 TYR HB3 H 2.430 0.000 . 27 104 4 TYR HD1 H 7.119 0.000 . 28 104 4 TYR HD2 H 7.119 0.000 . 29 104 4 TYR HE1 H 6.680 0.000 . 30 104 4 TYR HE2 H 6.680 0.000 . 31 104 4 TYR C C 174.633 0.000 . 32 104 4 TYR CA C 53.772 0.000 . 33 104 4 TYR CB C 39.602 0.000 . 34 104 4 TYR CD1 C 131.116 0.000 . 35 104 4 TYR CE1 C 115.594 0.000 . 36 104 4 TYR N N 117.786 0.000 . 37 105 5 CYS H H 8.902 0.000 . 38 105 5 CYS HA H 5.397 0.000 . 39 105 5 CYS HB2 H 3.123 0.000 . 40 105 5 CYS HB3 H 2.741 0.000 . 41 105 5 CYS C C 174.239 0.000 . 42 105 5 CYS CA C 53.833 0.000 . 43 105 5 CYS CB C 41.545 0.000 . 44 105 5 CYS N N 118.451 0.000 . 45 106 6 ARG H H 9.615 0.000 . 46 106 6 ARG HA H 5.018 0.000 . 47 106 6 ARG HB2 H 1.933 0.000 . 48 106 6 ARG HB3 H 1.706 0.000 . 49 106 6 ARG HG2 H 1.570 0.000 . 50 106 6 ARG HG3 H 1.570 0.000 . 51 106 6 ARG HD2 H 3.263 0.000 . 52 106 6 ARG HD3 H 3.263 0.000 . 53 106 6 ARG C C 175.445 0.000 . 54 106 6 ARG CA C 51.799 0.000 . 55 106 6 ARG CB C 30.528 0.000 . 56 106 6 ARG CG C 24.736 0.000 . 57 106 6 ARG CD C 40.665 0.000 . 58 106 6 ARG N N 123.236 0.000 . 59 107 7 THR H H 8.713 0.000 . 60 107 7 THR HA H 4.349 0.000 . 61 107 7 THR HB H 4.194 0.000 . 62 107 7 THR HG2 H 1.001 0.000 . 63 107 7 THR C C 175.851 0.000 . 64 107 7 THR CA C 59.780 0.000 . 65 107 7 THR CB C 66.445 0.000 . 66 107 7 THR CG2 C 19.557 0.000 . 67 107 7 THR N N 113.052 0.000 . 68 108 8 GLY H H 7.884 0.000 . 69 108 8 GLY HA2 H 4.139 0.000 . 70 108 8 GLY HA3 H 3.776 0.000 . 71 108 8 GLY C C 172.031 0.000 . 72 108 8 GLY CA C 41.730 0.000 . 73 108 8 GLY N N 111.886 0.000 . 74 109 9 ARG H H 8.031 0.000 . 75 109 9 ARG HA H 4.137 0.000 . 76 109 9 ARG HB2 H 1.892 0.000 . 77 109 9 ARG HB3 H 1.685 0.000 . 78 109 9 ARG HG2 H 1.623 0.000 . 79 109 9 ARG HG3 H 1.623 0.000 . 80 109 9 ARG HD2 H 3.162 0.000 . 81 109 9 ARG HD3 H 3.162 0.000 . 82 109 9 ARG HE H 7.121 0.000 . 83 109 9 ARG C C 177.133 0.000 . 84 109 9 ARG CA C 53.246 0.000 . 85 109 9 ARG CB C 28.531 0.000 . 86 109 9 ARG CG C 24.425 0.000 . 87 109 9 ARG CD C 40.898 0.000 . 88 109 9 ARG N N 117.348 0.000 . 89 109 9 ARG NE N 84.590 0.000 . 90 110 10 CYS H H 8.583 0.000 . 91 110 10 CYS HA H 4.714 0.000 . 92 110 10 CYS HB2 H 3.336 0.000 . 93 110 10 CYS HB3 H 2.714 0.000 . 94 110 10 CYS CA C 50.246 0.000 . 95 110 10 CYS CB C 33.460 0.000 . 96 110 10 CYS N N 117.348 0.000 . 97 111 11 ALA HA H 4.296 0.000 . 98 111 11 ALA HB H 1.314 0.000 . 99 111 11 ALA CA C 49.629 0.000 . 100 111 11 ALA CB C 16.647 0.000 . 101 112 12 THR HB H 4.115 0.000 . 102 112 12 THR HG2 H 1.252 0.000 . 103 112 12 THR CB C 67.089 0.000 . 104 112 12 THR CG2 C 19.234 0.000 . 105 113 13 ARG HA H 4.073 0.000 . 106 113 13 ARG HB2 H 1.995 0.000 . 107 113 13 ARG HB3 H 1.995 0.000 . 108 113 13 ARG HG2 H 1.647 0.000 . 109 113 13 ARG HG3 H 1.647 0.000 . 110 113 13 ARG HD2 H 3.202 0.000 . 111 113 13 ARG HD3 H 3.202 0.000 . 112 113 13 ARG HE H 7.208 0.000 . 113 113 13 ARG CA C 55.450 0.000 . 114 113 13 ARG CB C 25.699 0.000 . 115 113 13 ARG CG C 25.376 0.000 . 116 113 13 ARG CD C 40.575 0.000 . 117 113 13 ARG NE N 84.363 0.000 . 118 114 14 GLU HG2 H 2.327 0.000 . 119 114 14 GLU HG3 H 2.327 0.000 . 120 114 14 GLU CG C 31.520 0.000 . 121 115 15 SER HA H 4.692 0.000 . 122 115 15 SER HB2 H 3.770 0.000 . 123 115 15 SER HB3 H 3.770 0.000 . 124 115 15 SER CB C 62.241 0.000 . 125 116 16 LEU HA H 4.760 0.000 . 126 116 16 LEU HB2 H 1.986 0.000 . 127 116 16 LEU HB3 H 1.514 0.000 . 128 116 16 LEU HG H 1.100 0.000 . 129 116 16 LEU HD1 H 0.944 0.000 . 130 116 16 LEU HD2 H 1.581 0.000 . 131 116 16 LEU C C 177.552 0.000 . 132 116 16 LEU CA C 54.175 0.000 . 133 116 16 LEU CB C 38.191 0.000 . 134 116 16 LEU CG C 21.498 0.000 . 135 116 16 LEU CD1 C 23.436 0.000 . 136 116 16 LEU CD2 C 25.053 0.000 . 137 117 17 SER H H 9.441 0.000 . 138 117 17 SER HA H 5.001 0.000 . 139 117 17 SER HB2 H 3.948 0.000 . 140 117 17 SER HB3 H 3.358 0.000 . 141 117 17 SER C C 171.536 0.000 . 142 117 17 SER CA C 55.531 0.000 . 143 117 17 SER CB C 63.316 0.000 . 144 117 17 SER N N 124.162 0.000 . 145 118 18 GLY H H 7.359 0.000 . 146 118 18 GLY HA2 H 4.414 0.000 . 147 118 18 GLY HA3 H 3.956 0.000 . 148 118 18 GLY C C 170.584 0.000 . 149 118 18 GLY CA C 41.868 0.000 . 150 118 18 GLY N N 108.239 0.000 . 151 119 19 VAL H H 8.303 0.000 . 152 119 19 VAL HA H 5.134 0.000 . 153 119 19 VAL HB H 1.994 0.000 . 154 119 19 VAL HG1 H 0.908 0.000 . 155 119 19 VAL HG2 H 0.828 0.000 . 156 119 19 VAL C C 174.836 0.000 . 157 119 19 VAL CA C 57.390 0.000 . 158 119 19 VAL CB C 33.578 0.000 . 159 119 19 VAL CG1 C 19.296 0.000 . 160 119 19 VAL CG2 C 16.647 0.000 . 161 119 19 VAL N N 112.833 0.000 . 162 120 20 CYS H H 9.245 0.000 . 163 120 20 CYS HA H 4.884 0.000 . 164 120 20 CYS HB2 H 2.740 0.000 . 165 120 20 CYS HB3 H 3.040 0.000 . 166 120 20 CYS C C 172.069 0.000 . 167 120 20 CYS CA C 51.297 0.000 . 168 120 20 CYS CB C 42.803 0.000 . 169 120 20 CYS N N 120.436 0.000 . 170 121 21 GLU H H 8.981 0.000 . 171 121 21 GLU HA H 5.183 0.000 . 172 121 21 GLU HB2 H 2.091 0.000 . 173 121 21 GLU HB3 H 1.841 0.000 . 174 121 21 GLU HG2 H 2.294 0.000 . 175 121 21 GLU HG3 H 2.112 0.000 . 176 121 21 GLU C C 174.811 0.000 . 177 121 21 GLU CA C 52.216 0.000 . 178 121 21 GLU CB C 25.376 0.000 . 179 121 21 GLU CG C 29.580 0.000 . 180 121 21 GLU N N 128.078 0.000 . 181 122 22 ILE H H 8.884 0.000 . 182 122 22 ILE HA H 4.245 0.000 . 183 122 22 ILE HB H 1.580 0.000 . 184 122 22 ILE HG12 H 0.987 0.000 . 185 122 22 ILE HG13 H 0.553 0.000 . 186 122 22 ILE HG2 H 0.669 0.000 . 187 122 22 ILE HD1 H -0.094 0.000 . 188 122 22 ILE C C 175.839 0.000 . 189 122 22 ILE CA C 58.037 0.000 . 190 122 22 ILE CB C 38.309 0.000 . 191 122 22 ILE CG1 C 24.347 0.000 . 192 122 22 ILE CG2 C 14.707 0.000 . 193 122 22 ILE CD1 C 10.073 0.000 . 194 122 22 ILE N N 127.676 0.000 . 195 123 23 SER H H 9.442 0.000 . 196 123 23 SER HA H 4.016 0.000 . 197 123 23 SER HB2 H 4.230 0.000 . 198 123 23 SER HB3 H 3.820 0.000 . 199 123 23 SER C C 174.785 0.000 . 200 123 23 SER CA C 56.097 0.000 . 201 123 23 SER CB C 59.837 0.000 . 202 123 23 SER N N 123.963 0.000 . 203 124 24 GLY H H 8.570 0.000 . 204 124 24 GLY HA2 H 4.100 0.000 . 205 124 24 GLY HA3 H 3.633 0.000 . 206 124 24 GLY C C 173.389 0.000 . 207 124 24 GLY CA C 42.608 0.000 . 208 124 24 GLY N N 104.009 0.000 . 209 125 25 ARG H H 7.822 0.000 . 210 125 25 ARG HA H 4.513 0.000 . 211 125 25 ARG HB2 H 1.724 0.000 . 212 125 25 ARG HB3 H 1.554 0.000 . 213 125 25 ARG HG2 H 1.524 0.000 . 214 125 25 ARG HG3 H 1.364 0.000 . 215 125 25 ARG HD2 H 3.109 0.000 . 216 125 25 ARG HD3 H 3.109 0.000 . 217 125 25 ARG HE H 7.074 0.000 . 218 125 25 ARG C C 172.869 0.000 . 219 125 25 ARG CA C 51.617 0.000 . 220 125 25 ARG CB C 30.201 0.000 . 221 125 25 ARG CG C 24.425 0.000 . 222 125 25 ARG CD C 40.575 0.000 . 223 125 25 ARG N N 120.867 0.000 . 224 125 25 ARG NE N 84.641 0.000 . 225 126 26 LEU H H 8.091 0.000 . 226 126 26 LEU HA H 4.565 0.000 . 227 126 26 LEU HB2 H 1.452 0.000 . 228 126 26 LEU HB3 H 1.452 0.000 . 229 126 26 LEU HG H 1.329 0.000 . 230 126 26 LEU HD1 H 0.729 0.000 . 231 126 26 LEU HD2 H 0.799 0.000 . 232 126 26 LEU C C 175.712 0.000 . 233 126 26 LEU CA C 51.739 0.000 . 234 126 26 LEU CB C 40.261 0.000 . 235 126 26 LEU CG C 24.600 0.000 . 236 126 26 LEU CD1 C 21.820 0.000 . 237 126 26 LEU CD2 C 21.820 0.000 . 238 126 26 LEU N N 123.477 0.000 . 239 127 27 TYR H H 9.031 0.000 . 240 127 27 TYR HA H 4.460 0.000 . 241 127 27 TYR HB2 H 2.693 0.000 . 242 127 27 TYR HB3 H 2.345 0.000 . 243 127 27 TYR HD1 H 6.768 0.000 . 244 127 27 TYR HD2 H 6.768 0.000 . 245 127 27 TYR HE1 H 6.680 0.000 . 246 127 27 TYR HE2 H 6.680 0.000 . 247 127 27 TYR C C 174.976 0.000 . 248 127 27 TYR CA C 54.890 0.000 . 249 127 27 TYR CB C 37.029 0.000 . 250 127 27 TYR CD1 C 130.146 0.000 . 251 127 27 TYR CE1 C 115.594 0.000 . 252 127 27 TYR N N 124.804 0.000 . 253 128 28 ARG H H 9.196 0.000 . 254 128 28 ARG HA H 4.383 0.000 . 255 128 28 ARG HB2 H 1.683 0.000 . 256 128 28 ARG HB3 H 1.683 0.000 . 257 128 28 ARG HG2 H 1.679 0.000 . 258 128 28 ARG HG3 H 1.533 0.000 . 259 128 28 ARG HD2 H 3.228 0.000 . 260 128 28 ARG HD3 H 3.021 0.000 . 261 128 28 ARG HE H 7.192 0.000 . 262 128 28 ARG HH11 H 6.516 0.000 . 263 128 28 ARG C C 174.481 0.000 . 264 128 28 ARG CA C 53.833 0.000 . 265 128 28 ARG CB C 28.603 0.000 . 266 128 28 ARG CG C 26.911 0.000 . 267 128 28 ARG CD C 40.432 0.000 . 268 128 28 ARG N N 123.114 0.000 . 269 128 28 ARG NE N 85.489 0.000 . 270 128 28 ARG NH1 N 71.183 0.000 . 271 129 29 LEU H H 8.329 0.000 . 272 129 29 LEU HA H 4.982 0.000 . 273 129 29 LEU HB2 H 1.490 0.000 . 274 129 29 LEU HB3 H 0.596 0.000 . 275 129 29 LEU HG H 1.235 0.000 . 276 129 29 LEU HD1 H 0.459 0.000 . 277 129 29 LEU HD2 H 0.561 0.000 . 278 129 29 LEU C C 174.925 0.000 . 279 129 29 LEU CA C 50.185 0.000 . 280 129 29 LEU CB C 37.792 0.000 . 281 129 29 LEU CG C 24.347 0.000 . 282 129 29 LEU CD1 C 23.112 0.000 . 283 129 29 LEU CD2 C 21.239 0.000 . 284 129 29 LEU N N 120.619 0.000 . 285 130 30 CYS H H 8.786 0.000 . 286 130 30 CYS HA H 5.287 0.000 . 287 130 30 CYS HB2 H 3.146 0.000 . 288 130 30 CYS HB3 H 2.499 0.000 . 289 130 30 CYS C C 174.646 0.000 . 290 130 30 CYS CA C 50.276 0.000 . 291 130 30 CYS CB C 39.605 0.000 . 292 130 30 CYS N N 125.083 0.000 . 293 131 31 CYS H H 8.954 0.000 . 294 131 31 CYS HA H 5.666 0.000 . 295 131 31 CYS HB2 H 2.975 0.000 . 296 131 31 CYS HB3 H 2.892 0.000 . 297 131 31 CYS C C 174.011 0.000 . 298 131 31 CYS CA C 53.018 0.000 . 299 131 31 CYS CB C 46.072 0.000 . 300 131 31 CYS N N 120.846 0.000 . 301 132 32 ARG H H 9.060 0.000 . 302 132 32 ARG HA H 4.667 0.000 . 303 132 32 ARG HB2 H 1.847 0.000 . 304 132 32 ARG HB3 H 1.847 0.000 . 305 132 32 ARG HG2 H 2.044 0.000 . 306 132 32 ARG HG3 H 2.018 0.000 . 307 132 32 ARG HD2 H 3.313 0.000 . 308 132 32 ARG HD3 H 3.313 0.000 . 309 132 32 ARG HE H 7.306 0.000 . 310 132 32 ARG C C 177.980 0.000 . 311 132 32 ARG CA C 52.863 0.000 . 312 132 32 ARG CB C 24.729 0.000 . 313 132 32 ARG CG C 28.933 0.000 . 314 132 32 ARG CD C 40.575 0.000 . 315 132 32 ARG N N 123.114 0.000 . 316 132 32 ARG NE N 84.346 0.000 . stop_ save_