data_2277 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. syringae ; _BMRB_accession_number 2277 _BMRB_flat_file_name bmr2277.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Ballio A. . . 2 Barra D. . . 3 Bossa F. . . 4 Collina A. . . 5 Grgurina I. . . 6 Marino G. . . 7 Moneti G. . . 8 Paci Maurizio . . 9 Pucci P. . . 10 Segre A. . . 11 Simmaco M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 26 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 2008-07-11 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Ballio, A., Barra, D., Bossa, F., Collina, A., Grgurina, I., Marino, G., Moneti, G., Paci, Maurizio, Pucci, P., Segre, A., Simmaco, M., "Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. syringae," FEBS Lett. 291 (1), 109-112 (1991). ; _Citation_title ; Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. syringae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ballio A. . . 2 Barra D. . . 3 Bossa F. . . 4 Collina A. . . 5 Grgurina I. . . 6 Marino G. . . 7 Moneti G. . . 8 Paci Maurizio . . 9 Pucci P. . . 10 Segre A. . . 11 Simmaco M. . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 291 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 109 _Page_last 112 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_hemoglobin_alpha_chain _Saveframe_category molecular_system _Mol_system_name 'hemoglobin alpha chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hemoglobin alpha chain' $hemoglobin_alpha_chain stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hemoglobin_alpha_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hemoglobin alpha chain' _Name_variant 'des-Arg141alpha chain' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; XPVAAVLAAXVXAVAAXXSA VAXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 Dec_dzAb 2 2 PRO 3 3 VAL 4 4 ALA 5 5 ALA 6 6 VAL 7 7 LEU 8 8 ALA 9 9 ALA 10 10 dzAbu 11 11 VAL 12 12 dzAbu 13 13 ALA 14 14 VAL 15 15 ALA 16 16 ALA 17 17 dzAbu 18 18 X 19 19 SER 20 20 ALA 21 21 VAL 22 22 ALA 23 23 DAB 24 24 DAB 25 25 X 26 26 X 27 27 X 28 28 X 29 29 X 30 30 X 31 31 X 32 32 X 33 33 X 34 34 X 35 35 X 36 36 X 37 37 X 38 38 X 39 39 X 40 40 X 41 41 X 42 42 X 43 43 X 44 44 X 45 45 X 46 46 X 47 47 X 48 48 X 49 49 X 50 50 X 51 51 X 52 52 X 53 53 X 54 54 X 55 55 X 56 56 X 57 57 X 58 58 X 59 59 X 60 60 X 61 61 X 62 62 X 63 63 X 64 64 X 65 65 X 66 66 X 67 67 X 68 68 X 69 69 X 70 70 X 71 71 X 72 72 X 73 73 X 74 74 X 75 75 X 76 76 X 77 77 X 78 78 X 79 79 X 80 80 X 81 81 X 82 82 X 83 83 X 84 84 X 85 85 X 86 86 X 87 87 HIS stop_ _Sequence_homology_query_date 2007-10-08 _Sequence_homology_query_revised_last_date 2005-12-09 save_ ###################### # Polymer residues # ###################### save_Dec_dzAb _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '3-hydroxydecanoyl-2-amino-2(z)-butenoic acid' _Abbreviation_common Dec_dzAb _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $hemoglobin_alpha_chain 1 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_dzAbu _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common beta-methyl(Z)dehydroalanine _Abbreviation_common dzAbu _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $hemoglobin_alpha_chain 10 $hemoglobin_alpha_chain 12 $hemoglobin_alpha_chain 17 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_chem_comp_DAB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '2,4-DIAMINOBUTYRIC ACID' _BMRB_code DAB _PDB_code DAB _Standard_residue_derivative . _Molecular_mass 118.134 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? ND ND N . 0 . ? O O O . 0 . ? OXT OXT O . 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG ND ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING ND HD1 ? ? SING ND HD2 ? ? 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 $hemoglobin_alpha_chain . 317 Bacteria . Pseudomonas syringae 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 $hemoglobin_alpha_chain 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details 'The chemical shift reference is not available at this time.' 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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'hemoglobin alpha chain' _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 Dec_dzAb H H 9.6 . 1 2 . 1 Dec_dzAb HB H 5.94 . 1 3 . 3 VAL H H 7.96 . 1 4 . 4 ALA H H 8.12 . 1 5 . 5 ALA H H 8.05 . 1 6 . 6 VAL H H 7.96 . 1 7 . 7 LEU H H 8.4 . 1 8 . 8 ALA H H 8.25 . 1 9 . 9 ALA H H 8.16 . 1 10 . 10 dzAbu H H 9.27 . 1 11 . 10 dzAbu HB H 6.78 . 1 12 . 11 VAL H H 7.7 . 1 13 . 12 dzAbu H H 9.5 . 1 14 . 12 dzAbu HB H 6.7 . 1 15 . 13 ALA H H 7.79 . 1 16 . 14 VAL H H 8.15 . 1 17 . 15 ALA H H 8.53 . 1 18 . 16 ALA H H 8.27 . 1 19 . 17 dzAbu H H 9.35 . 1 20 . 17 dzAbu HB H 6.83 . 1 21 . 19 SER H H 7.8 . 1 22 . 20 ALA H H 8.32 . 1 23 . 21 VAL H H 8.25 . 1 24 . 22 ALA H H 8.91 . 1 25 . 23 DAB H H 8.22 . 1 26 . 24 DAB H H 7.88 . 1 stop_ save_