data_6775 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and Calpha assignments for bombinin H4 ; _BMRB_accession_number 6775 _BMRB_flat_file_name bmr6775.str _Entry_type original _Submission_date 2005-08-15 _Accession_date 2005-08-15 _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 Zangger Klaus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 "13C chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-23 update BMRB 'complete entry citation' 2008-07-01 update BMRB 'update entry citation' 2007-03-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of the glycine-rich diastereomeric peptides bombinin H2 and H4' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18586045 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zangger Klaus . . 2 Gossler Ruth . . 3 Khatai Leila . . 4 Lohner Karl . . 5 Jilek Alexander . . stop_ _Journal_abbreviation Toxicon. _Journal_volume 52 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 246 _Page_last 254 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bombinin H4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bombinin H4' $Bombinin_H4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bombinin_H4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Bombinin H4' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; IXGPVLGLVGSALGGLLKKI ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 DIL 3 GLY 4 PRO 5 VAL 6 LEU 7 GLY 8 LEU 9 VAL 10 GLY 11 SER 12 ALA 13 LEU 14 GLY 15 GLY 16 LEU 17 LEU 18 LYS 19 LYS 20 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 2AP8 "Solution Structure Of Bombinin H4 In Dpc Micelles" 100.00 20 100.00 100.00 5.56e-01 SP P82284 "RecName: Full=Bombinin-H4 [Bombina variegata]" 90.00 21 100.00 100.00 1.52e+00 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_DIL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ISOLEUCINE _BMRB_code . _PDB_code DIL _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 19 15:45:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG1 CG1 C . 0 . ? CG2 CG2 C . 0 . ? CD1 CD1 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD13 HD13 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG1 ? ? SING CB CG2 ? ? SING CB HB ? ? SING CG1 CD1 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Bombinin_H4 'European frog' 8348 Eukaryota Metazoa Bombina variegata 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 $Bombinin_H4 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'Bombinin H4 in DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bombinin_H4 3 mM . 'Dodecylphosphocholine (DPC)' 100 mM . KPi 50 mM . NaN3 0.02 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_INOVA_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_1H13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details 'referenced to DSS' 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl carbon' ppm 0 internal direct . . . 1.0 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Bombinin H4' _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 ILE HA H 4.121 0.02 1 2 1 1 ILE HB H 1.925 0.02 1 3 1 1 ILE HG12 H 1.448 0.02 9 4 1 1 ILE CA C 62.092 0.02 1 5 2 2 DIL H H 8.632 0.02 1 6 2 2 DIL HA H 4.300 0.02 1 7 2 2 DIL HB H 1.975 0.02 1 8 2 2 DIL HG12 H 1.195 0.02 9 9 2 2 DIL HD11 H 0.878 0.02 1 10 2 2 DIL HD12 H 0.878 0.02 1 11 2 2 DIL HD13 H 0.878 0.02 1 12 2 2 DIL CA C 60.999 0.02 1 13 3 3 GLY H H 8.421 0.02 1 14 3 3 GLY HA2 H 4.103 0.02 2 15 3 3 GLY CA C 45.388 0.02 1 16 4 4 PRO HA H 4.492 0.02 1 17 4 4 PRO HB2 H 2.225 0.02 2 18 4 4 PRO HG2 H 1.976 0.02 2 19 4 4 PRO HD2 H 3.648 0.02 2 20 4 4 PRO CA C 64.364 0.02 1 21 5 5 VAL H H 8.462 0.02 1 22 5 5 VAL HA H 3.877 0.02 1 23 5 5 VAL HB H 2.226 0.02 1 24 5 5 VAL HG1 H 0.983 0.02 4 25 5 5 VAL CA C 65.509 0.02 1 26 6 6 LEU H H 8.309 0.02 1 27 6 6 LEU HA H 3.994 0.02 1 28 6 6 LEU HB2 H 2.004 0.02 2 29 6 6 LEU HG H 1.638 0.02 1 30 6 6 LEU HD1 H 0.909 0.02 4 31 7 7 GLY H H 8.221 0.02 1 32 7 7 GLY HA2 H 3.854 0.02 2 33 7 7 GLY CA C 46.910 0.02 1 34 8 8 LEU H H 7.666 0.02 1 35 8 8 LEU HA H 4.220 0.02 1 36 8 8 LEU HB2 H 1.819 0.02 2 37 8 8 LEU HG H 1.701 0.02 1 38 8 8 LEU CA C 57.725 0.02 1 39 9 9 VAL H H 8.101 0.02 1 40 9 9 VAL HA H 3.650 0.02 1 41 9 9 VAL HB H 2.229 0.02 1 42 9 9 VAL HG1 H 1.004 0.02 4 43 9 9 VAL CA C 66.168 0.02 1 44 10 10 GLY H H 8.656 0.02 1 45 10 10 GLY HA2 H 3.841 0.02 2 46 10 10 GLY CA C 47.580 0.02 1 47 11 11 SER H H 8.172 0.02 1 48 11 11 SER HA H 4.288 0.02 1 49 11 11 SER HB2 H 4.007 0.02 1 50 11 11 SER HB3 H 4.007 0.02 1 51 11 11 SER CA C 61.138 0.02 1 52 11 11 SER CB C 62.962 0.02 1 53 12 12 ALA H H 8.100 0.02 1 54 12 12 ALA HA H 4.235 0.02 1 55 12 12 ALA HB H 1.507 0.02 1 56 12 12 ALA CA C 54.679 0.02 1 57 13 13 LEU H H 8.353 0.02 1 58 13 13 LEU HA H 4.135 0.02 1 59 13 13 LEU HB2 H 1.716 0.02 2 60 13 13 LEU HD1 H 0.845 0.02 4 61 13 13 LEU CA C 57.270 0.02 1 62 14 14 GLY H H 8.356 0.02 1 63 14 14 GLY HA2 H 3.760 0.02 2 64 15 15 GLY H H 8.148 0.02 1 65 15 15 GLY HA2 H 3.898 0.02 2 66 16 16 LEU H H 7.976 0.02 1 67 16 16 LEU HA H 4.110 0.02 1 68 16 16 LEU HB2 H 1.756 0.02 2 69 16 16 LEU CA C 57.686 0.02 1 70 17 17 LEU H H 8.185 0.02 1 71 17 17 LEU HA H 3.984 0.02 1 72 17 17 LEU HB2 H 1.716 0.02 2 73 17 17 LEU HG H 1.537 0.02 1 74 17 17 LEU HD1 H 0.916 0.02 4 75 17 17 LEU CA C 57.951 0.02 1 76 18 18 LYS H H 7.710 0.02 1 77 18 18 LYS HA H 4.034 0.02 1 78 18 18 LYS HB2 H 1.833 0.02 2 79 18 18 LYS HG2 H 1.532 0.02 2 80 18 18 LYS HZ H 7.038 0.02 2 81 18 18 LYS CA C 58.550 0.02 1 82 19 19 LYS H H 7.592 0.02 1 83 19 19 LYS HA H 4.140 0.02 1 84 19 19 LYS HB2 H 1.884 0.02 2 85 19 19 LYS HZ H 7.181 0.02 2 86 20 20 ILE H H 7.590 0.02 1 87 20 20 ILE HA H 3.938 0.02 1 88 20 20 ILE HB H 1.949 0.02 1 89 20 20 ILE HG12 H 1.056 0.02 9 90 20 20 ILE HD1 H 0.930 0.02 1 91 20 20 ILE CA C 62.611 0.02 1 stop_ save_