data_6412 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; FRAGMENT 33-61 OF BOVINE alpha-HEMOGLBIN: THE EFFECT OF C-TERMINAL AMIDATION AND IDENTIFICATION OF THE MINIMAL PORTION WITH ANTIFUNGAL ACTIVITY ; _BMRB_accession_number 6412 _BMRB_flat_file_name bmr6412.str _Entry_type original _Submission_date 2004-12-06 _Accession_date 2004-12-07 _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 Machado Alessandra . . 2 Sforca Mauricio L. . 3 Miranda Antonio . . 4 Daffre Sirlei . . 5 Spisni Alberto . . 6 Pertinhez Thelma A. . 7 Miranda 'M. Teresa' M. . 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" 71 "coupling constants" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6411 'Amidated fragment 48-61 of bovine alpha-hemoglobin' 6413 'Fragment 40-61' 6414 'Amidated fragment 33-52' stop_ _Original_release_date 2005-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The micelle-bound structure of an antimicrobial peptide derived from the alpha-chain of bovine hemoglobin isolated from the tick Boophilus microplus. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15850378 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sforca Mauricio L. . 2 Machado Alessandra . . 3 Figueredo Rita C. . 4 Oyama Sergio . Jr. 5 Silva Fernanda D. . 6 Miranda Antonio . . 7 Daffre Sirlei . . 8 Miranda M. Teresa . 9 Spisni Alberto . . 10 Pertinhez Thelma A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6440 _Page_last 6451 _Year 2005 _Details . loop_ _Keyword 'STRUCTURAL REQUIREMENTS' 'MINIMAL PEPTIDE SEQUENCE' 'antimicrobial peptide' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Delaglio, F.; Grzesiek, S.; Vuister, G. W.; Zhu, G.; Pfeifer, J.; Bax, A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR 1995, 6, 277-293; Johnson, B.; Blevins, R. A. NMRView: A computer program for the visualization and analysis of NMR data. J. Biomol. NMR 1994, 4, 603-614. ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F . . 2 Grzesiek S . . 3 Vuister 'G W' W. . 4 Zhu G . . 5 Pfeifer J . . 6 Bax A . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ ################################## # Molecular system description # ################################## save_system_48-61 _Saveframe_category molecular_system _Mol_system_name 'fragment 48-61of bovine alpha-hemoglobin' _Abbreviation_common 48-61 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '48-61 fragment' $48-61_fragment stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_48-61_fragment _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '48-61 fragment' _Abbreviation_common '48-61 fragment' _Molecular_mass 1374.5 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence LSHGSAQVKGHGAK loop_ _Residue_seq_code _Residue_label 1 LEU 2 SER 3 HIS 4 GLY 5 SER 6 ALA 7 GLN 8 VAL 9 LYS 10 GLY 11 HIS 12 GLY 13 ALA 14 LYS stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2005-11-22 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 SWISS-PROT Q9XSK1 'HBA4_BUBBU Hemoglobin alpha-4 subunit(Hemoglobin alpha-4 chain) (Alpha-4-globin) (IIalpha4)' 9.86 142 100 100 3.5 SWISS-PROT Q9TSN9 'HBA3_BUBBU Hemoglobin alpha-3 subunit(Hemoglobin alpha-3 chain) (Alpha-3-globin) (IIalpha3)' 9.86 142 100 100 3.5 SWISS-PROT Q9TSN8 'HBA2_BUBBU Hemoglobin alpha-2 subunit(Hemoglobin alpha-2 chain) (Alpha-2-globin) (Ialpha2)' 9.86 142 100 100 3.5 SWISS-PROT P01966 'HBA_BOVIN Hemoglobin alpha subunit(Hemoglobin alpha chain) (Alpha-globin)' 9.86 142 100 100 3.5 SWISS-PROT P01969 'HBA_BOSGF Hemoglobin alpha subunit(Hemoglobin alpha chain) (Alpha-globin)' 9.93 141 100 100 3.5 REF XP_875749.1 'PREDICTED: similar to alpha 2 globin[Bos taurus]' 4.81 291 100 100 3.5 REF XP_884752.1 'PREDICTED: hemoglobin alpha chainisoform 4 [Bos taurus]' 9.66 145 100 100 3.5 REF XP_589954.2 'PREDICTED: hemoglobin alpha chainisoform 1 [Bos taurus]' 9.86 142 100 100 3.5 REF XP_884781.1 'PREDICTED: hemoglobin alpha chainisoform 5 [Bos taurus]' 12.73 110 100 100 3.5 REF XP_884719.1 'PREDICTED: hemoglobin alpha chainisoform 3 [Bos taurus]' 13.46 104 100 100 3.5 PRF 1814300B globin:SUBUNIT=alpha1 9.86 142 100 100 3.5 PRF 1004268B 'hemoglobin alphaII' 9.93 141 100 100 3.5 PIR B49141 'hemoglobin alpha-1 chain - domestic waterbuffalo' 9.86 142 100 100 3.5 PIR A58794 'hemoglobin alpha-1 chain - domestic waterbuffalo' 9.86 142 100 100 3.5 GenBank AAI02941.1 'Alpha globin protein [Bos taurus]' 9.86 142 100 100 3.5 GenBank AAB22948.1 'hemoglobin AA phenotype alpha 1 chain[Bubalus bubalis=river buffaloes, Peptide, 142 aa]' 9.86 142 100 100 3.5 EMBL CAB56827.1 'hemoglobin alpha chain [Bos taurus]' 9.86 142 100 100 3.5 EMBL CAB43765.1 'II alpha4 haemoglobin chain [Bubalusbubalis]' 9.86 142 100 100 3.5 EMBL CAB43764.1 'II alpha3 haemoglobin chain [Bubalusbubalis]' 9.86 142 100 100 3.5 EMBL CAB43763.1 'I alpha2 haemoglobin chain [Bubalusbubalis]' 9.86 142 100 100 3.5 EMBL CAB43762.1 'I alpha1 haemoglobin chain [Bubalusbubalis]' 9.86 142 100 100 3.5 PDB 1HDA 'A Chain A, Hemoglobin (Deoxy)' 9.93 141 100 100 3.5 PDB 1G0A 'A Chain A, Carbonmonoxy Liganded BovineHemoglobin Ph 8.5' 9.93 141 100 100 3.5 PDB 1G09 'A Chain A, Carbonmonoxy Liganded BovineHemoglobin Ph 7.2' 9.93 141 100 100 3.5 PDB 1G08 'A Chain A, Carbonmonoxy Liganded BovineHemoglobin Ph 5.0' 9.93 141 100 100 3.5 PDB 1FSX 'A Chain A, The X-Ray Structure DeterminationOf Bovine Carbonmonoxy Hb At 2.1 A Resolution And ItsRelationship To The Quaternary Structure Of Other HbCrystal Forms' 9.93 141 100 100 3.5 BMRB 6413 'fragment 40-61' 63.64 22 100 100 3.5 BMRB 6413 'fragment 40-61' 63.64 22 100 100 3.5 BMRB 6412 '48-61 fragment' 100.00 14 100 100 3.5 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $48-61_fragment Cow 9913 Eukaryota Metazoa Bos taurus 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 $48-61_fragment 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $48-61_fragment 1.0 mM . 'sodium dodecyl sulfate (SDS)' 200 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 5.0 _Details . _Citation_label $ref_1 save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 _Details . _Citation_label $ref_1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H DQF-COSY' _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ save_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.2 pH temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '48-61 fragment' _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 LEU HA H 4.139 0.02 1 2 . 1 LEU HB3 H 1.805 0.02 2 3 . 1 LEU HB2 H 1.757 0.02 2 4 . 1 LEU HD1 H 1.006 0.02 2 5 . 2 SER H H 8.535 0.02 1 6 . 2 SER HA H 4.553 0.02 1 7 . 2 SER HB3 H 3.873 0.02 1 8 . 2 SER HB2 H 3.873 0.02 1 9 . 3 HIS H H 8.264 0.02 1 10 . 3 HIS HA H 4.765 0.02 1 11 . 3 HIS HB3 H 3.278 0.02 2 12 . 3 HIS HB2 H 3.211 0.02 2 13 . 3 HIS HD2 H 7.385 0.02 3 14 . 3 HIS HE1 H 8.688 0.02 3 15 . 4 GLY H H 8.321 0.02 1 16 . 4 GLY HA3 H 4.055 0.02 1 17 . 4 GLY HA2 H 4.055 0.02 1 18 . 5 SER H H 8.152 0.02 1 19 . 5 SER HA H 4.485 0.02 1 20 . 5 SER HB3 H 3.903 0.02 2 21 . 5 SER HB2 H 3.949 0.02 2 22 . 6 ALA H H 8.122 0.02 1 23 . 6 ALA HA H 4.366 0.02 1 24 . 6 ALA HB H 1.412 0.02 1 25 . 7 GLN H H 8.076 0.02 1 26 . 7 GLN HA H 4.467 0.02 1 27 . 7 GLN HB3 H 2.019 0.02 2 28 . 7 GLN HB2 H 2.117 0.02 2 29 . 7 GLN HG3 H 2.360 0.02 1 30 . 7 GLN HG2 H 2.360 0.02 1 31 . 8 VAL H H 7.940 0.02 1 32 . 8 VAL HA H 4.037 0.02 1 33 . 8 VAL HB H 2.153 0.02 1 34 . 8 VAL HG2 H 0.963 0.02 1 35 . 8 VAL HG1 H 0.963 0.02 1 36 . 9 LYS H H 7.986 0.02 1 37 . 9 LYS HA H 4.254 0.02 1 38 . 9 LYS HB3 H 1.797 0.02 2 39 . 9 LYS HB2 H 1.880 0.02 2 40 . 9 LYS HG3 H 1.498 0.02 2 41 . 9 LYS HG2 H 1.440 0.02 2 42 . 9 LYS HD3 H 1.725 0.02 1 43 . 9 LYS HD2 H 1.725 0.02 1 44 . 9 LYS HE3 H 3.016 0.02 1 45 . 9 LYS HE2 H 3.016 0.02 1 46 . 10 GLY H H 8.187 0.02 1 47 . 10 GLY HA3 H 3.950 0.02 2 48 . 10 GLY HA2 H 3.883 0.02 2 49 . 11 HIS H H 8.174 0.02 1 50 . 11 HIS HA H 4.675 0.02 1 51 . 11 HIS HB3 H 3.341 0.02 2 52 . 11 HIS HB2 H 3.257 0.02 2 53 . 11 HIS HD2 H 7.399 0.02 3 54 . 11 HIS HE1 H 8.713 0.02 3 55 . 12 GLY H H 8.292 0.02 1 56 . 12 GLY HA3 H 3.986 0.02 1 57 . 12 GLY HA2 H 3.986 0.02 1 58 . 13 ALA H H 7.995 0.02 1 59 . 13 ALA HA H 4.406 0.02 1 60 . 13 ALA HB H 1.402 0.02 1 61 . 14 LYS H H 7.984 0.02 1 62 . 14 LYS HA H 4.336 0.02 1 63 . 14 LYS HB3 H 1.819 0.02 2 64 . 14 LYS HB2 H 1.910 0.02 2 65 . 14 LYS HG3 H 1.478 0.02 1 66 . 14 LYS HG2 H 1.478 0.02 1 67 . 14 LYS HD3 H 1.708 0.02 1 68 . 14 LYS HD2 H 1.708 0.02 1 69 . 14 LYS HE3 H 3.024 0.02 1 70 . 14 LYS HE2 H 3.024 0.02 1 71 . 14 LYS HZ H 7.412 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name '48-61 fragment' _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 SER H 2 SER HA 6.2 . . 0.5 2 3JHNHA 3 HIS H 3 HIS HA 6.7 . . 0.5 3 3JHNHA 4 GLY H 4 GLY HA 11.2 . . 0.5 4 3JHNHA 5 SER H 5 SER HA 6.2 . . 0.5 5 3JHNHA 6 ALA H 6 ALA HA 6.2 . . 0.5 6 3JHNHA 7 GLN H 7 GLN HA 7.3 . . 0.5 7 3JHNHA 8 VAL H 8 VAL HA 6.2 . . 0.5 8 3JHNHA 9 LYS H 9 LYS HA 5.0 . . 0.5 9 3JHNHA 10 GLY H 10 GLY HA 11.2 . . 0.5 10 3JHNHA 11 HIS H 11 HIS HA 6.2 . . 0.5 11 3JHNHA 12 GLY H 12 GLY HA 11.7 . . 0.5 12 3JHNHA 13 ALA H 13 ALA HA 5.0 . . 0.5 13 3JHNHA 14 LYS H 14 LYS HA 6.7 . . 0.5 stop_ save_