data_19470 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fragment based approach and binding behavior of LFampinB with Lipopolysaccharide:biophysical aspects ; _BMRB_accession_number 19470 _BMRB_flat_file_name bmr19470.str _Entry_type original _Submission_date 2013-08-29 _Accession_date 2013-08-29 _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 Bhunia Anirban . . 2 Chatterjee Subhrangsu . . 3 Ghosh Anirban . . 4 Jana Jagannnath . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19469 WK10_LPS 19468 WR17_LPS 19471 WG12_LPS stop_ _Original_release_date 2013-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Fragment based approach and binding behavior of LFampinB with Lipopolysaccharide: biophysical aspects' _Citation_status 'in preparation' _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 Bhunia Anirban . . 2 Chatterjee Subhrangsu . . 3 Ghosh Anirban . . 4 Jana Jagannnath . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KR8_LPS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KR8_LPS $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 968.164 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence KFGKNKSR loop_ _Residue_seq_code _Residue_label 1 LYS 2 PHE 3 GLY 4 LYS 5 ASN 6 LYS 7 SER 8 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.5 . 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 . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KR8_LPS _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 LYS HA H 4.310 0.003 1 2 1 1 LYS H H 8.342 0.002 1 3 2 2 PHE H H 8.253 0.001 1 4 2 2 PHE HA H 4.143 0.002 1 5 2 2 PHE HB2 H 3.000 0.002 2 6 2 2 PHE HB3 H 3.000 0.002 2 7 3 3 GLY H H 8.310 0.002 1 8 3 3 GLY HA2 H 3.950 -0.001 2 9 3 3 GLY HA3 H 3.950 -0.001 2 10 4 4 LYS H H 8.278 -0.003 1 11 4 4 LYS HA H 4.303 -0.001 1 12 4 4 LYS HB2 H 1.840 -0.002 2 13 4 4 LYS HB3 H 1.840 -0.002 2 14 4 4 LYS HG2 H 1.433 -0.002 2 15 4 4 LYS HG3 H 1.433 -0.002 2 16 4 4 LYS HD2 H 1.768 0.002 2 17 4 4 LYS HD3 H 1.768 0.002 2 18 5 5 ASN H H 8.494 -0.003 1 19 5 5 ASN HA H 4.687 0.002 1 20 5 5 ASN HB2 H 2.803 0.003 2 21 5 5 ASN HB3 H 2.803 0.003 2 22 6 6 LYS H H 8.326 0.001 1 23 6 6 LYS HA H 4.306 0.003 1 24 6 6 LYS HB2 H 1.866 0.003 2 25 6 6 LYS HB3 H 1.866 0.003 2 26 6 6 LYS HD2 H 1.771 0.005 2 27 6 6 LYS HD3 H 1.771 0.005 2 28 7 7 SER H H 8.358 -0.002 1 29 7 7 SER HA H 4.429 0.003 1 30 7 7 SER HB2 H 3.950 0.002 2 31 7 7 SER HB3 H 3.950 0.002 2 32 8 8 ARG H H 8.381 0.003 1 33 8 8 ARG HA H 4.321 0.002 1 34 8 8 ARG HB2 H 1.761 -0.005 2 35 8 8 ARG HB3 H 1.761 -0.005 2 stop_ save_