data_16241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Plantaricin J in TFE ; _BMRB_accession_number 16241 _BMRB_flat_file_name bmr16241.str _Entry_type new _Submission_date 2009-04-06 _Accession_date 2009-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Plantaricin J in TFE Part of plantaricin JK together with PlnK ; 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" 88 "15N chemical shifts" 27 "coupling constants" 19 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' 16239 'Plantaricin J in DPC-micelles' 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 2935.335 _Mol_thiol_state 'not present' loop_ _Biological_function 'Anti-microbial peptide, part of two-peptide bacteriocin plantaricin JK together with PlnK' stop_ _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 16239 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 _Vector_name $PlnJ 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Unlabeled _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' TFE 50 % '[U-99% 2H]' TFA 0.1 % 'natural abundance' DSS 0.2 mM '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 $Unlabeled save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Unlabeled save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $Unlabeled save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $Unlabeled save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Unlabeled save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabeled 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Unlabeled 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 3.890 0.02 2 2 1 1 GLY HA3 H 3.890 0.02 2 3 1 1 GLY CA C 43.292 0.2 1 4 2 2 ALA H H 8.663 0.02 1 5 2 2 ALA HA H 4.329 0.02 1 6 2 2 ALA HB H 1.471 0.02 2 7 2 2 ALA CA C 54.217 0.2 1 8 2 2 ALA CB C 18.718 0.2 1 9 2 2 ALA N N 123.890 0.2 1 10 3 3 TRP H H 8.289 0.02 1 11 3 3 TRP HA H 4.629 0.02 1 12 3 3 TRP HB2 H 3.410 0.02 2 13 3 3 TRP HB3 H 3.410 0.02 2 14 3 3 TRP HD1 H 7.270 0.02 1 15 3 3 TRP HE1 H 9.778 0.02 1 16 3 3 TRP HE3 H 7.631 0.02 1 17 3 3 TRP HH2 H 7.223 0.02 1 18 3 3 TRP HZ2 H 7.413 0.02 1 19 3 3 TRP HZ3 H 7.051 0.02 1 20 3 3 TRP CB C 29.120 0.2 1 21 3 3 TRP CD1 C 126.866 0.2 1 22 3 3 TRP CD2 C 129.718 0.2 1 23 3 3 TRP CE2 C 139.355 0.2 1 24 3 3 TRP CE3 C 120.689 0.2 1 25 3 3 TRP CG C 111.469 0.2 1 26 3 3 TRP CH2 C 124.564 0.2 1 27 3 3 TRP CZ2 C 114.532 0.2 1 28 3 3 TRP CZ3 C 121.978 0.2 1 29 3 3 TRP N N 119.200 0.2 1 30 3 3 TRP NE1 N 127.435 0.2 1 31 4 4 LYS H H 8.133 0.02 1 32 4 4 LYS HA H 4.160 0.02 1 33 4 4 LYS HB2 H 1.897 0.02 2 34 4 4 LYS HB3 H 1.897 0.02 2 35 4 4 LYS HD2 H 1.781 0.02 2 36 4 4 LYS HD3 H 1.781 0.02 2 37 4 4 LYS HE2 H 3.043 0.02 2 38 4 4 LYS HE3 H 3.043 0.02 2 39 4 4 LYS HG2 H 1.461 0.02 1 40 4 4 LYS HG3 H 1.510 0.02 1 41 4 4 LYS HZ H 7.654 0.02 2 42 4 4 LYS CA C 59.001 0.2 1 43 4 4 LYS CB C 32.524 0.2 1 44 4 4 LYS CD C 29.379 0.2 1 45 4 4 LYS CE C 42.221 0.2 1 46 4 4 LYS CG C 24.994 0.2 1 47 5 5 ASN H H 8.141 0.02 1 48 5 5 ASN HA H 4.527 0.02 1 49 5 5 ASN HB2 H 2.888 0.02 2 50 5 5 ASN HB3 H 2.888 0.02 2 51 5 5 ASN HD21 H 7.485 0.02 1 52 5 5 ASN HD22 H 6.821 0.02 1 53 5 5 ASN CB C 37.852 0.2 1 54 5 5 ASN N N 118.143 0.2 1 55 5 5 ASN ND2 N 110.449 0.2 1 56 6 6 PHE H H 8.268 0.02 1 57 6 6 PHE HA H 4.233 0.02 1 58 6 6 PHE HB2 H 2.998 0.02 1 59 6 6 PHE HB3 H 3.131 0.02 1 60 6 6 PHE HD1 H 6.620 0.02 3 61 6 6 PHE HD2 H 6.620 0.02 3 62 6 6 PHE HE1 H 6.873 0.02 3 63 6 6 PHE HE2 H 6.873 0.02 3 64 6 6 PHE HZ H 7.084 0.02 1 65 6 6 PHE CA C 61.121 0.2 1 66 6 6 PHE CB C 39.051 0.2 1 67 6 6 PHE CD1 C 131.354 0.2 1 68 6 6 PHE CE1 C 130.994 0.2 1 69 6 6 PHE CG C 137.225 0.2 1 70 6 6 PHE CZ C 129.636 0.2 1 71 6 6 PHE N N 122.645 0.2 1 72 7 7 TRP H H 8.210 0.02 1 73 7 7 TRP HA H 4.218 0.02 1 74 7 7 TRP HB2 H 3.034 0.02 1 75 7 7 TRP HB3 H 3.262 0.02 1 76 7 7 TRP HD1 H 6.931 0.02 1 77 7 7 TRP HE1 H 8.883 0.02 1 78 7 7 TRP HE3 H 7.541 0.02 1 79 7 7 TRP HH2 H 7.253 0.02 1 80 7 7 TRP HZ2 H 7.424 0.02 1 81 7 7 TRP HZ3 H 7.135 0.02 1 82 7 7 TRP CA C 57.537 0.2 1 83 7 7 TRP CB C 29.031 0.2 1 84 7 7 TRP CD1 C 126.957 0.2 1 85 7 7 TRP CE2 C 139.345 0.2 1 86 7 7 TRP CE3 C 120.673 0.2 1 87 7 7 TRP CH2 C 124.497 0.2 1 88 7 7 TRP CZ2 C 114.224 0.2 1 89 7 7 TRP CZ3 C 121.976 0.2 1 90 7 7 TRP N N 119.652 0.2 1 91 7 7 TRP NE1 N 125.764 0.2 1 92 8 8 SER H H 8.313 0.02 1 93 8 8 SER HA H 4.211 0.02 1 94 8 8 SER HB2 H 3.998 0.02 1 95 8 8 SER HB3 H 4.090 0.02 1 96 8 8 SER CA C 60.128 0.2 1 97 8 8 SER CB C 62.938 0.2 1 98 8 8 SER N N 113.442 0.2 1 99 9 9 SER H H 7.864 0.02 1 100 9 9 SER HA H 4.255 0.02 1 101 9 9 SER HB2 H 3.914 0.02 1 102 9 9 SER HB3 H 4.048 0.02 1 103 9 9 SER CA C 61.797 0.2 1 104 9 9 SER CB C 62.938 0.2 1 105 9 9 SER N N 117.994 0.2 1 106 10 10 LEU H H 7.867 0.02 1 107 10 10 LEU HA H 4.047 0.02 1 108 10 10 LEU HB2 H 1.504 0.02 2 109 10 10 LEU HB3 H 1.504 0.02 2 110 10 10 LEU HD1 H 0.681 0.02 2 111 10 10 LEU HD2 H 0.756 0.02 2 112 10 10 LEU HG H 1.445 0.02 1 113 10 10 LEU CA C 57.592 0.2 1 114 10 10 LEU CB C 41.896 0.2 1 115 10 10 LEU CD1 C 24.271 0.2 1 116 10 10 LEU CD2 C 23.295 0.2 1 117 10 10 LEU CG C 26.693 0.2 1 118 10 10 LEU N N 124.116 0.2 1 119 11 11 ARG H H 7.975 0.02 1 120 11 11 ARG HA H 4.051 0.02 1 121 11 11 ARG HB2 H 1.880 0.02 2 122 11 11 ARG HB3 H 1.880 0.02 2 123 11 11 ARG HD2 H 3.107 0.02 2 124 11 11 ARG HD3 H 3.107 0.02 2 125 11 11 ARG HE H 7.066 0.02 1 126 11 11 ARG HG2 H 1.621 0.02 1 127 11 11 ARG HG3 H 1.741 0.02 1 128 11 11 ARG CA C 58.881 0.2 1 129 11 11 ARG CB C 29.959 0.2 1 130 11 11 ARG CD C 43.264 0.2 1 131 11 11 ARG CG C 27.413 0.2 1 132 11 11 ARG N N 118.035 0.2 1 133 11 11 ARG NE N 119.719 0.2 1 134 12 12 LYS H H 7.928 0.02 1 135 12 12 LYS HA H 4.161 0.02 1 136 12 12 LYS HB2 H 1.952 0.02 2 137 12 12 LYS HB3 H 1.952 0.02 2 138 12 12 LYS HD2 H 1.745 0.02 2 139 12 12 LYS HD3 H 1.745 0.02 2 140 12 12 LYS HE2 H 3.035 0.02 2 141 12 12 LYS HE3 H 3.035 0.02 2 142 12 12 LYS HG2 H 1.485 0.02 1 143 12 12 LYS HG3 H 1.603 0.02 1 144 12 12 LYS HZ H 7.588 0.02 2 145 12 12 LYS CA C 59.020 0.2 1 146 12 12 LYS CB C 32.512 0.2 1 147 12 12 LYS CD C 29.298 0.2 1 148 12 12 LYS CE C 42.223 0.2 1 149 12 12 LYS CG C 25.001 0.2 1 150 12 12 LYS N N 118.806 0.2 1 151 13 13 GLY H H 8.079 0.02 1 152 13 13 GLY HA2 H 3.890 0.02 2 153 13 13 GLY HA3 H 3.890 0.02 2 154 13 13 GLY CA C 46.369 0.2 1 155 13 13 GLY N N 106.212 0.2 1 156 14 14 PHE H H 8.135 0.02 1 157 14 14 PHE HA H 4.436 0.02 1 158 14 14 PHE HB2 H 3.119 0.02 2 159 14 14 PHE HB3 H 3.119 0.02 2 160 14 14 PHE HD1 H 7.081 0.02 2 161 14 14 PHE HD2 H 7.081 0.02 2 162 14 14 PHE HE1 H 7.265 0.02 2 163 14 14 PHE HE2 H 7.265 0.02 2 164 14 14 PHE HZ H 7.263 0.02 1 165 14 14 PHE CA C 60.182 0.2 1 166 14 14 PHE CB C 39.096 0.2 1 167 14 14 PHE CD1 C 131.492 0.2 1 168 14 14 PHE CE1 C 131.132 0.2 1 169 14 14 PHE CZ C 129.622 0.2 1 170 15 15 TYR H H 8.230 0.02 1 171 15 15 TYR HA H 4.364 0.02 1 172 15 15 TYR HB2 H 3.189 0.02 1 173 15 15 TYR HB3 H 3.101 0.02 1 174 15 15 TYR HD1 H 7.229 0.02 3 175 15 15 TYR HD2 H 7.229 0.02 3 176 15 15 TYR HE1 H 6.885 0.02 3 177 15 15 TYR HE2 H 6.885 0.02 3 178 15 15 TYR CA C 60.249 0.2 1 179 15 15 TYR CB C 38.313 0.2 1 180 15 15 TYR CD1 C 133.002 0.2 1 181 15 15 TYR CE1 C 118.068 0.2 1 182 15 15 TYR CG C 130.919 0.2 1 183 15 15 TYR CZ C 157.610 0.2 1 184 15 15 TYR N N 119.420 0.2 1 185 16 16 ASP H H 8.516 0.02 1 186 16 16 ASP HA H 4.652 0.02 1 187 16 16 ASP HB2 H 2.945 0.02 1 188 16 16 ASP HB3 H 3.059 0.02 1 189 16 16 ASP CB C 37.561 0.2 1 190 16 16 ASP N N 118.037 0.2 1 191 17 17 GLY H H 7.858 0.02 1 192 17 17 GLY HA2 H 3.971 0.02 2 193 17 17 GLY HA3 H 3.971 0.02 2 194 17 17 GLY CA C 46.025 0.2 1 195 17 17 GLY N N 107.457 0.2 1 196 18 18 GLU H H 8.087 0.02 1 197 18 18 GLU HA H 4.215 0.02 1 198 18 18 GLU HB2 H 2.061 0.02 1 199 18 18 GLU HB3 H 2.133 0.02 1 200 18 18 GLU HG2 H 2.416 0.02 2 201 18 18 GLU HG3 H 2.416 0.02 2 202 18 18 GLU CB C 28.150 0.2 1 203 18 18 GLU CG C 32.511 0.2 1 204 18 18 GLU N N 119.806 0.2 1 205 19 19 ALA H H 8.176 0.02 1 206 19 19 ALA HA H 4.154 0.02 1 207 19 19 ALA HB H 1.368 0.02 2 208 19 19 ALA CA C 54.191 0.2 1 209 19 19 ALA CB C 17.953 0.2 1 210 19 19 ALA N N 122.201 0.2 1 211 20 20 GLY H H 8.049 0.02 1 212 20 20 GLY HA2 H 3.918 0.02 2 213 20 20 GLY HA3 H 3.918 0.02 2 214 20 20 GLY CA C 46.090 0.2 1 215 20 20 GLY N N 104.575 0.2 1 216 21 21 ARG H H 7.723 0.02 1 217 21 21 ARG HA H 4.289 0.02 1 218 21 21 ARG HB2 H 1.778 0.02 1 219 21 21 ARG HB3 H 1.916 0.02 1 220 21 21 ARG HD2 H 3.233 0.02 2 221 21 21 ARG HD3 H 3.233 0.02 2 222 21 21 ARG HE H 7.185 0.02 1 223 21 21 ARG HG2 H 1.678 0.02 2 224 21 21 ARG HG3 H 1.678 0.02 2 225 21 21 ARG CA C 57.263 0.2 1 226 21 21 ARG CB C 30.701 0.2 1 227 21 21 ARG CD C 43.298 0.2 1 228 21 21 ARG CG C 27.175 0.2 1 229 21 21 ARG N N 119.035 0.2 1 230 21 21 ARG NE N 120.135 0.2 1 231 22 22 ALA H H 7.954 0.02 1 232 22 22 ALA HA H 4.321 0.02 1 233 22 22 ALA HB H 1.487 0.02 2 234 22 22 ALA CA C 53.247 0.2 1 235 22 22 ALA CB C 18.221 0.2 1 236 22 22 ALA N N 122.098 0.2 1 237 23 23 ILE H H 7.705 0.02 1 238 23 23 ILE HA H 4.162 0.02 1 239 23 23 ILE HB H 1.944 0.02 1 240 23 23 ILE HD1 H 0.909 0.02 2 241 23 23 ILE HG12 H 1.253 0.02 1 242 23 23 ILE HG13 H 1.580 0.02 1 243 23 23 ILE HG2 H 0.960 0.02 2 244 23 23 ILE CA C 61.798 0.2 1 245 23 23 ILE CB C 38.823 0.2 1 246 23 23 ILE CD1 C 12.552 0.2 1 247 23 23 ILE CG1 C 27.482 0.2 1 248 23 23 ILE CG2 C 16.985 0.2 1 249 23 23 ILE N N 117.111 0.2 1 250 24 24 ARG H H 7.926 0.02 1 251 24 24 ARG HA H 4.407 0.02 1 252 24 24 ARG HB2 H 1.852 0.02 2 253 24 24 ARG HB3 H 1.852 0.02 2 254 24 24 ARG HD2 H 3.238 0.02 2 255 24 24 ARG HD3 H 3.238 0.02 2 256 24 24 ARG HE H 7.181 0.02 1 257 24 24 ARG HG2 H 1.692 0.02 2 258 24 24 ARG HG3 H 1.692 0.02 2 259 24 24 ARG CA C 55.977 0.2 1 260 24 24 ARG CB C 30.582 0.2 1 261 24 24 ARG CD C 43.296 0.2 1 262 24 24 ARG CG C 27.318 0.2 1 263 24 24 ARG N N 122.716 0.2 1 264 25 25 ARG H H 8.118 0.02 1 265 25 25 ARG HA H 4.431 0.02 1 266 25 25 ARG HB2 H 1.851 0.02 1 267 25 25 ARG HB3 H 2.007 0.02 1 268 25 25 ARG HD2 H 3.240 0.02 2 269 25 25 ARG HD3 H 3.240 0.02 2 270 25 25 ARG HE H 7.191 0.02 1 271 25 25 ARG HG2 H 1.724 0.02 2 272 25 25 ARG HG3 H 1.724 0.02 2 273 25 25 ARG CA C 55.732 0.2 1 274 25 25 ARG CB C 30.576 0.2 1 275 25 25 ARG CD C 43.331 0.2 1 276 25 25 ARG CG C 27.082 0.2 1 277 25 25 ARG N N 121.411 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 '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 3.229 . . 2 2 3JHNHA 4 LYS H 4 LYS HA 3.856 . . 2 3 3JHNHA 5 ASN H 5 ASN HA 2.440 . . 2 4 3JHNHA 6 PHE H 6 PHE HA 2.585 . . 2 5 3JHNHA 7 TRP H 7 TRP HA 2.440 . . 2 6 3JHNHA 8 SER H 8 SER HA 3.058 . . 2 7 3JHNHA 9 SER H 9 SER HA 3.144 . . 2 8 3JHNHA 10 LEU H 10 LEU HA 3.575 . . 2 9 3JHNHA 11 ARG H 11 ARG HA 3.549 . . 2 10 3JHNHA 12 LYS H 12 LYS HA 3.856 . . 2 11 3JHNHA 14 PHE H 14 PHE HA 3.300 . . 2 12 3JHNHA 15 TYR H 15 TYR HA 3.496 . . 2 13 3JHNHA 18 GLU H 18 GLU HA 5.493 . . 3 14 3JHNHA 19 ALA H 19 ALA HA 4.595 . . 3 15 3JHNHA 21 ARG H 21 ARG HA 7.003 . . 3 16 3JHNHA 22 ALA H 22 ALA HA 6.244 . . 3 17 3JHNHA 23 ILE H 23 ILE HA 8.355 . . 3 18 3JHNHA 24 ARG H 24 ARG HA 7.695 . . 3 19 3JHNHA 25 ARG H 25 ARG HA 7.471 . . 3 stop_ save_