data_16239 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Plantaricin J in DPC-micelles ; _BMRB_accession_number 16239 _BMRB_flat_file_name bmr16239.str _Entry_type new _Submission_date 2009-04-03 _Accession_date 2009-04-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'PlnJ peptide of the two-peptide bacteriocin plantaricin JK' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Haugen Christofer . . 3 Kristiansen 'Per Eugen' . . 4 Nissen-Meyer Jon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 "13C chemical shifts" 80 "15N chemical shifts" 24 "coupling constants" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-08-10 update BMRB 'completed entry citation' 2009-06-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16148 'Plantaricin K in DPC-micelles' 16149 'Plantaricin K in TFE' 16241 'Plantaricin J in TFE' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Three-dimensional structure of the two-peptide bacteriocin plantaricin JK' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19538999 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Haugen Christofer . . 3 Fimland Gunnar . . 4 Nissen-Meyer Jon . . 5 Kristiansen 'Per Eugen' . . stop_ _Journal_abbreviation Peptides _Journal_volume 30 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1613 _Page_last 1621 _Year 2009 _Details . loop_ _Keyword 'Plantaricin JK' Bacteriocins 'Anti-microbial peptides' 'Peptide structure' 'Lactic acid bacteria' NMR-spectroscopy stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Plantaricin J' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PlnJ $PlnJ 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_PlnJ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PlnJ _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; GAWKNFWSSLRKGFYDGEAG RAIRR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 TRP 4 LYS 5 ASN 6 PHE 7 TRP 8 SER 9 SER 10 LEU 11 ARG 12 LYS 13 GLY 14 PHE 15 TYR 16 ASP 17 GLY 18 GLU 19 ALA 20 GLY 21 ARG 22 ALA 23 ILE 24 ARG 25 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 16241 PlnJ 100.00 25 100.00 100.00 9.69e-08 PDB 2KHF "Plantaricin J In Dpc-Micelles" 100.00 25 100.00 100.00 9.69e-08 PDB 2KHG "Plantaricin J In Tfe" 100.00 25 100.00 100.00 9.69e-08 EMBL CAA64198 "PlnJ [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08 EMBL CCC77915 "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum WCFS1]" 100.00 55 100.00 100.00 2.48e-08 GB AAS21883 "bacteriocin PlnJ precursor [Lactobacillus plantarum subsp. plantarum NC8]" 100.00 55 100.00 100.00 2.48e-08 GB ABC59149 "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum]" 84.00 73 100.00 100.00 1.30e-05 GB ACO06038 "bacteriocin precursor peptide [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08 GB ADE08245 "PlnJ [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08 GB ADN97562 "bacteriocin precursor peptide PlnJ (putative) [Lactobacillus plantarum subsp. plantarum ST-III]" 100.00 55 100.00 100.00 2.48e-08 REF WP_003641973 "bacteriocin [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08 REF WP_015379769 "bacteriocin peptide PlnJ [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.59e-08 REF WP_033611278 "bacteriocin [Lactobacillus paraplantarum]" 96.00 55 100.00 100.00 1.09e-07 REF YP_004888429 "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum WCFS1]" 100.00 55 100.00 100.00 2.48e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $PlnJ 'Lactobacillus plantarum' 1590 Bacteria . Lactobacillus plantarum C11 plnJ stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $PlnJ 'recombinant technology' . . . BL21 'RIL (DE3) pLysS' pGEV2-PlnJ 'PGEV2 plasmide with PlnJ-gene inserted' $PlnJ 'chemical synthesis' . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N-Labeled PlnJ' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PlnJ 0.6 mM '[U-95% 15N]' DPC 100 mM '[U-99% 2H]' DSS 0.2 mM 'natural abundance' D2O 10 % [U-2H] TFA 0.1 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Unlabeled PlnJ in DPC-micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PlnJ 1 mM 'natural abundance' DPC 170 mM '[U-99% 2H]' TFA 0.1 % 'natural abundance' DSS 0.2 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ 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_ACME _Saveframe_category software _Name ACME _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task '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 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Biomolecular NMR Bruker Avance II Universtity of Oslo' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_15 _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 temperature 297 . K pH 2.5 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PlnJ _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 3.883 0.02 2 2 1 1 GLY HA3 H 3.883 0.02 2 3 1 1 GLY CA C 43.503 0.2 1 4 2 2 ALA H H 8.989 0.02 1 5 2 2 ALA HA H 4.281 0.02 1 6 2 2 ALA HB H 1.407 0.02 2 7 2 2 ALA CA C 52.821 0.2 1 8 2 2 ALA CB C 19.251 0.2 1 9 2 2 ALA N N 124.571 0.2 1 10 3 3 TRP H H 8.728 0.02 1 11 3 3 TRP HA H 4.564 0.02 1 12 3 3 TRP HB2 H 3.382 0.02 2 13 3 3 TRP HB3 H 3.382 0.02 2 14 3 3 TRP HD1 H 7.331 0.02 1 15 3 3 TRP HE1 H 10.615 0.02 1 16 3 3 TRP HE3 H 7.469 0.02 1 17 3 3 TRP HH2 H 7.004 0.02 1 18 3 3 TRP HZ2 H 7.356 0.02 1 19 3 3 TRP HZ3 H 6.801 0.02 1 20 3 3 TRP CB C 28.826 0.2 1 21 3 3 TRP CD1 C 127.357 0.2 1 22 3 3 TRP CE2 C 139.189 0.2 1 23 3 3 TRP CE3 C 120.473 0.2 1 24 3 3 TRP CH2 C 123.656 0.2 1 25 3 3 TRP CZ2 C 114.736 0.2 1 26 3 3 TRP CZ3 C 121.239 0.2 1 27 3 3 TRP N N 119.557 0.2 1 28 4 4 LYS H H 8.281 0.02 1 29 4 4 LYS HA H 4.286 0.02 1 30 4 4 LYS HB2 H 1.917 0.02 2 31 4 4 LYS HB3 H 1.917 0.02 2 32 4 4 LYS HD2 H 1.76 0.02 2 33 4 4 LYS HD3 H 1.76 0.02 2 34 4 4 LYS HE2 H 3.017 0.02 2 35 4 4 LYS HE3 H 3.017 0.02 2 36 4 4 LYS HG2 H 1.443 0.02 1 37 4 4 LYS HG3 H 1.539 0.02 1 38 4 4 LYS HZ H 7.659 0.02 2 39 4 4 LYS CB C 32.295 0.2 1 40 4 4 LYS CD C 29.36 0.2 1 41 4 4 LYS CG C 25.179 0.2 1 42 4 4 LYS N N 122.295 0.2 1 43 5 5 ASN H H 8.283 0.02 1 44 5 5 ASN HA H 4.279 0.02 1 45 5 5 ASN HB2 H 2.901 0.02 2 46 5 5 ASN HB3 H 2.901 0.02 2 47 5 5 ASN HD21 H 7.798 0.02 1 48 5 5 ASN HD22 H 6.932 0.02 1 49 5 5 ASN CB C 37.837 0.2 1 50 5 5 ASN N N 117.82 0.2 1 51 5 5 ASN ND2 N 112.571 0.2 1 52 6 6 PHE H H 8.286 0.02 1 53 6 6 PHE HA H 4.291 0.02 1 54 6 6 PHE HB2 H 3.159 0.02 1 55 6 6 PHE HB3 H 3.232 0.02 1 56 6 6 PHE HD1 H 6.897 0.02 3 57 6 6 PHE HD2 H 6.897 0.02 3 58 6 6 PHE HE1 H 6.937 0.02 3 59 6 6 PHE HE2 H 6.937 0.02 3 60 6 6 PHE HZ H 6.998 0.02 1 61 6 6 PHE CB C 39.221 0.2 1 62 6 6 PHE CD1 C 131.717 0.2 1 63 6 6 PHE CE1 C 130.816 0.2 1 64 6 6 PHE CG C 138.253 0.2 1 65 6 6 PHE CZ C 129.148 0.2 1 66 7 7 TRP H H 8.297 0.02 1 67 7 7 TRP HA H 4.102 0.02 1 68 7 7 TRP HB2 H 3.204 0.02 1 69 7 7 TRP HB3 H 3.346 0.02 1 70 7 7 TRP HD1 H 7.11 0.02 1 71 7 7 TRP HE1 H 9.878 0.02 1 72 7 7 TRP HE3 H 7.449 0.02 1 73 7 7 TRP HH2 H 7.005 0.02 1 74 7 7 TRP HZ2 H 7.364 0.02 1 75 7 7 TRP HZ3 H 6.898 0.02 1 76 7 7 TRP CB C 29.767 0.2 1 77 7 7 TRP CD1 C 127.772 0.2 1 78 7 7 TRP CE3 C 121.016 0.2 1 79 7 7 TRP CH2 C 123.653 0.2 1 80 7 7 TRP CZ2 C 114.365 0.2 1 81 7 7 TRP CZ3 C 121.1 0.2 1 82 7 7 TRP N N 119.79 0.2 1 83 8 8 SER H H 8.301 0.02 1 84 8 8 SER HA H 4.292 0.02 1 85 8 8 SER HB2 H 3.97 0.02 1 86 8 8 SER HB3 H 4.026 0.02 1 87 8 8 SER CA C 61.099 0.2 1 88 8 8 SER CB C 62.792 0.2 1 89 8 8 SER N N 112.802 0.2 1 90 9 9 SER H H 7.86 0.02 1 91 9 9 SER HA H 4.17 0.02 1 92 9 9 SER HB2 H 3.767 0.02 1 93 9 9 SER HB3 H 3.964 0.02 1 94 9 9 SER CA C 62.101 0.2 1 95 9 9 SER CB C 62.878 0.2 1 96 9 9 SER N N 117.763 0.2 1 97 10 10 LEU H H 7.955 0.02 1 98 10 10 LEU HA H 3.883 0.02 1 99 10 10 LEU HB2 H 1.404 0.02 2 100 10 10 LEU HB3 H 1.404 0.02 2 101 10 10 LEU HD1 H 0.696 0.02 2 102 10 10 LEU HD2 H 0.716 0.02 2 103 10 10 LEU HG H 1.414 0.02 1 104 10 10 LEU CA C 57.879 0.2 1 105 10 10 LEU CB C 41.678 0.2 1 106 10 10 LEU CD1 C 25.06 0.2 1 107 10 10 LEU CD2 C 24.5 0.2 1 108 10 10 LEU CG C 26.747 0.2 1 109 10 10 LEU N N 123.815 0.2 1 110 11 11 ARG H H 8.002 0.02 1 111 11 11 ARG HA H 3.703 0.02 1 112 11 11 ARG HB2 H 1.671 0.02 2 113 11 11 ARG HB3 H 1.671 0.02 2 114 11 11 ARG HD2 H 3.065 0.02 2 115 11 11 ARG HD3 H 3.065 0.02 2 116 11 11 ARG HE H 7.455 0.02 1 117 11 11 ARG HG2 H 1.437 0.02 2 118 11 11 ARG HG3 H 1.437 0.02 2 119 11 11 ARG CA C 59.438 0.2 1 120 11 11 ARG CB C 30.468 0.2 1 121 11 11 ARG CD C 43.483 0.2 1 122 11 11 ARG CG C 27.592 0.2 1 123 11 11 ARG N N 117.843 0.2 1 124 12 12 LYS H H 7.721 0.02 1 125 12 12 LYS HA H 4.083 0.02 1 126 12 12 LYS HB2 H 1.843 0.02 2 127 12 12 LYS HB3 H 1.843 0.02 2 128 12 12 LYS HD2 H 1.666 0.02 2 129 12 12 LYS HD3 H 1.666 0.02 2 130 12 12 LYS HE2 H 2.94 0.02 2 131 12 12 LYS HE3 H 2.94 0.02 2 132 12 12 LYS HG2 H 1.425 0.02 1 133 12 12 LYS HG3 H 1.531 0.02 1 134 12 12 LYS HZ H 7.502 0.02 2 135 12 12 LYS CA C 58.953 0.2 1 136 12 12 LYS CB C 32.476 0.2 1 137 12 12 LYS CD C 29.324 0.2 1 138 12 12 LYS CG C 25.159 0.2 1 139 12 12 LYS N N 117.972 0.2 1 140 13 13 GLY H H 8.124 0.02 1 141 13 13 GLY HA2 H 3.639 0.02 2 142 13 13 GLY HA3 H 3.639 0.02 2 143 13 13 GLY CA C 46.415 0.2 1 144 13 13 GLY N N 106.124 0.2 1 145 14 14 PHE H H 8.162 0.02 1 146 14 14 PHE HA H 4.263 0.02 1 147 14 14 PHE HB2 H 3.007 0.02 1 148 14 14 PHE HB3 H 2.96 0.02 1 149 14 14 PHE HD1 H 6.824 0.02 3 150 14 14 PHE HD2 H 6.824 0.02 3 151 14 14 PHE HE1 H 7.107 0.02 3 152 14 14 PHE HE2 H 7.107 0.02 3 153 14 14 PHE HZ H 7.116 0.02 1 154 14 14 PHE CA C 60.406 0.2 1 155 14 14 PHE CB C 39.421 0.2 1 156 14 14 PHE CD1 C 131.594 0.2 1 157 14 14 PHE CE1 C 130.963 0.2 1 158 14 14 PHE CZ C 129.374 0.2 1 159 14 14 PHE N N 120.405 0.2 1 160 15 15 TYR H H 8.064 0.02 1 161 15 15 TYR HA H 4.257 0.02 1 162 15 15 TYR HB2 H 3.145 0.02 1 163 15 15 TYR HB3 H 2.949 0.02 1 164 15 15 TYR HD1 H 7.169 0.02 3 165 15 15 TYR HD2 H 7.169 0.02 3 166 15 15 TYR HE1 H 6.854 0.02 3 167 15 15 TYR HE2 H 6.854 0.02 3 168 15 15 TYR CB C 38.11 0.2 1 169 15 15 TYR CD1 C 132.932 0.2 1 170 15 15 TYR CE1 C 118.211 0.2 1 171 15 15 TYR CG C 130.862 0.2 1 172 15 15 TYR CZ C 158.356 0.2 1 173 15 15 TYR N N 117.269 0.2 1 174 16 16 ASP H H 8.308 0.02 1 175 16 16 ASP HA H 4.622 0.02 1 176 16 16 ASP HB2 H 2.928 0.02 1 177 16 16 ASP HB3 H 3.049 0.02 1 178 16 16 ASP CB C 42.115 0.2 1 179 16 16 ASP N N 119.842 0.2 1 180 17 17 GLY H H 7.907 0.02 1 181 17 17 GLY HA2 H 3.96 0.02 2 182 17 17 GLY HA3 H 3.96 0.02 2 183 17 17 GLY CA C 46.04 0.2 1 184 17 17 GLY N N 107.867 0.2 1 185 18 18 GLU H H 8.221 0.02 1 186 18 18 GLU HA H 4.096 0.02 1 187 18 18 GLU HB2 H 2.014 0.02 2 188 18 18 GLU HB3 H 2.014 0.02 2 189 18 18 GLU HG2 H 2.351 0.02 2 190 18 18 GLU HG3 H 2.351 0.02 2 191 18 18 GLU CA C 57.759 0.2 1 192 18 18 GLU CB C 28.496 0.2 1 193 18 18 GLU CG C 32.921 0.2 1 194 18 18 GLU N N 119.944 0.2 1 195 19 19 ALA H H 8.23 0.02 1 196 19 19 ALA HA H 4.063 0.02 1 197 19 19 ALA HB H 1.319 0.02 2 198 19 19 ALA CA C 54.338 0.2 1 199 19 19 ALA CB C 18.409 0.2 1 200 19 19 ALA N N 121.362 0.2 1 201 20 20 GLY H H 8.124 0.02 1 202 20 20 GLY HA2 H 3.77 0.02 1 203 20 20 GLY HA3 H 3.886 0.02 1 204 20 20 GLY CA C 46.232 0.2 1 205 20 20 GLY N N 104.759 0.2 1 206 21 21 ARG H H 7.716 0.02 1 207 21 21 ARG HA H 4.175 0.02 1 208 21 21 ARG HB2 H 1.835 0.02 2 209 21 21 ARG HB3 H 1.835 0.02 2 210 21 21 ARG HD2 H 3.161 0.02 2 211 21 21 ARG HD3 H 3.161 0.02 2 212 21 21 ARG HE H 7.323 0.02 1 213 21 21 ARG HG2 H 1.6 0.02 1 214 21 21 ARG HG3 H 1.695 0.02 1 215 21 21 ARG CA C 57.374 0.2 1 216 21 21 ARG CB C 30.682 0.2 1 217 21 21 ARG CD C 43.518 0.2 1 218 21 21 ARG CG C 27.377 0.2 1 219 21 21 ARG N N 119.056 0.2 1 220 22 22 ALA H H 7.987 0.02 1 221 22 22 ALA HA H 4.22 0.02 1 222 22 22 ALA HB H 1.407 0.02 2 223 22 22 ALA CA C 53.388 0.2 1 224 22 22 ALA CB C 19.076 0.2 1 225 22 22 ALA N N 121.794 0.2 1 226 23 23 ILE H H 7.655 0.02 1 227 23 23 ILE HA H 4.105 0.02 1 228 23 23 ILE HB H 1.925 0.02 1 229 23 23 ILE HD1 H 0.856 0.02 2 230 23 23 ILE HG12 H 1.248 0.02 1 231 23 23 ILE HG13 H 1.542 0.02 1 232 23 23 ILE HG2 H 0.908 0.02 2 233 23 23 ILE CA C 61.413 0.2 1 234 23 23 ILE CB C 38.576 0.2 1 235 23 23 ILE CD1 C 13.458 0.2 1 236 23 23 ILE CG1 C 27.497 0.2 1 237 23 23 ILE CG2 C 17.834 0.2 1 238 23 23 ILE N N 115.088 0.2 1 239 24 24 ARG H H 7.829 0.02 1 240 24 24 ARG HA H 4.344 0.02 1 241 24 24 ARG HB2 H 1.774 0.02 1 242 24 24 ARG HB3 H 1.884 0.02 1 243 24 24 ARG HD2 H 3.171 0.02 2 244 24 24 ARG HD3 H 3.171 0.02 2 245 24 24 ARG HE H 7.329 0.02 1 246 24 24 ARG HG2 H 1.663 0.02 1 247 24 24 ARG HG3 H 1.602 0.02 1 248 24 24 ARG CA C 55.897 0.2 1 249 24 24 ARG CB C 30.663 0.2 1 250 24 24 ARG CD C 43.467 0.2 1 251 24 24 ARG CG C 27.274 0.2 1 252 24 24 ARG N N 121.629 0.2 1 253 25 25 ARG H H 8.142 0.02 1 254 25 25 ARG HA H 4.276 0.02 1 255 25 25 ARG HB2 H 1.796 0.02 1 256 25 25 ARG HB3 H 1.912 0.02 1 257 25 25 ARG HD2 H 3.186 0.02 2 258 25 25 ARG HD3 H 3.186 0.02 2 259 25 25 ARG HE H 7.427 0.02 1 260 25 25 ARG HG2 H 1.663 0.02 2 261 25 25 ARG HG3 H 1.663 0.02 2 262 25 25 ARG CA C 55.519 0.2 1 263 25 25 ARG CB C 30.672 0.2 1 264 25 25 ARG CD C 43.45 0.2 1 265 25 25 ARG CG C 27.317 0.2 1 266 25 25 ARG N N 64.792 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $ACME stop_ loop_ _Experiment_label '3D HNHA' '2D 1H-1H COSY' '2D DQF-COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name PlnJ _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ALA H 2 ALA HA 3.38 . . . 2 3JHNHA 3 TRP H 3 TRP HA 3.42 . . . 3 3JHNHA 4 LYS H 4 LYS HA 2.70 . . . 4 3JHNHA 5 ASN H 5 ASN HA 3.46 . . . 5 3JHNHA 8 SER H 8 SER HA 2.15 . . . 6 3JHNHA 9 SER H 9 SER HA 3.34 . . . 7 3JHNHA 11 ARG H 11 ARG HA 2.48 . . . 8 3JHNHA 12 LYS H 12 LYS HA 3.94 . . . 9 3JHNHA 14 PHE H 14 PHE HA 5.00 . . . 10 3JHNHA 15 TYR H 15 TYR HA 7.83 . . . 11 3JHNHA 16 ASP H 16 ASP HA 3.90 . . . 12 3JHNHA 18 GLU H 18 GLU HA 3.94 . . . 13 3JHNHA 19 ALA H 19 ALA HA 3.70 . . . 14 3JHNHA 21 ARG H 21 ARG HA 4.43 . . . 15 3JHNHA 22 ALA H 22 ALA HA 4.32 . . . 16 3JHNHA 23 ILE H 23 ILE HA 6.26 . . . 17 3JHNHA 24 ARG H 24 ARG HA 8.30 . . . 18 3JHNHA 25 ARG H 25 ARG HA 5.28 . . . stop_ save_