data_5293 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Identification and Characterization of the Flexible Regions in the 160 KD Molten Globule-like Aggregate of Barstar at Low pH ; _BMRB_accession_number 5293 _BMRB_flat_file_name bmr5293.str _Entry_type original _Submission_date 2002-02-18 _Accession_date 2002-02-18 _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 Juneja Juhi . . 2 Bhavesh Neel S . 3 Udgaonkar Jayant B . 4 Hosur Ramakrishna V . 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" 111 "13C chemical shifts" 47 "15N chemical shifts" 21 "coupling constants" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-10-31 original author . stop_ _Original_release_date 2002-10-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Identification and Characterization of the Flexible Regions in the 160 kDa Molten Globule-like Aggregate of Barstar at low pH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22142190 _PubMed_ID 12146954 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Juneja Juhi . . 2 Bhavesh Neel S. . 3 Udgaonkar Jayant B. . 4 Hosur Ramakrishna V. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9885 _Page_last 9899 _Year 2002 _Details . loop_ _Keyword Barstar 'low pH' '160 kD aggregate' HNN HN(C)N stop_ save_ ################################## # Molecular system description # ################################## save_system_Barstar _Saveframe_category molecular_system _Mol_system_name 'Barstar pH 2.7 160 kD aggregate' _Abbreviation_common Barstar _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'barstar aggegate 1' $Barstar 'barstar aggegate 2' $Barstar 'barstar aggegate 3' $Barstar 'barstar aggegate 4' $Barstar 'barstar aggegate 5' $Barstar 'barstar aggegate 6' $Barstar 'barstar aggegate 7' $Barstar 'barstar aggegate 8' $Barstar 'barstar aggegate 9' $Barstar 'barstar aggegate 10' $Barstar 'barstar aggegate 11' $Barstar 'barstar aggegate 12' $Barstar 'barstar aggegate 13' $Barstar 'barstar aggegate 14' $Barstar 'barstar aggegate 15' $Barstar 'barstar aggegate 16' $Barstar stop_ _System_molecular_weight . _System_physical_state 'molten globule' _System_oligomer_state hexadecamer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'barstar aggegate 1' 1 'barstar aggegate 2' 1 'barstar aggegate 3' 1 'barstar aggegate 4' 1 'barstar aggegate 5' 1 'barstar aggegate 6' 1 'barstar aggegate 7' 1 'barstar aggegate 8' 1 'barstar aggegate 9' 1 'barstar aggegate 10' 1 'barstar aggegate 11' 1 'barstar aggegate 12' 1 'barstar aggegate 13' 1 'barstar aggegate 14' 1 'barstar aggegate 15' 1 'barstar aggegate 16' stop_ loop_ _Biological_function 'Barnase inhibitor' stop_ _Database_query_date . _Details ; 1BTA is structure of its native monomeric state. Present system is pH 2.7 160 kD aggregate. ; save_ ######################## # Monomeric polymers # ######################## save_Barstar _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Barstar _Abbreviation_common Barstar _Molecular_mass 10100 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; KKAVINGEQIRSISDLHQTL KKELALPEYYGENLDALWDC LTGWVEYPLVLEWRQFEQSK QLTENGAESVLQVFREAKAE GCDITIILS ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 ALA 4 VAL 5 ILE 6 ASN 7 GLY 8 GLU 9 GLN 10 ILE 11 ARG 12 SER 13 ILE 14 SER 15 ASP 16 LEU 17 HIS 18 GLN 19 THR 20 LEU 21 LYS 22 LYS 23 GLU 24 LEU 25 ALA 26 LEU 27 PRO 28 GLU 29 TYR 30 TYR 31 GLY 32 GLU 33 ASN 34 LEU 35 ASP 36 ALA 37 LEU 38 TRP 39 ASP 40 CYS 41 LEU 42 THR 43 GLY 44 TRP 45 VAL 46 GLU 47 TYR 48 PRO 49 LEU 50 VAL 51 LEU 52 GLU 53 TRP 54 ARG 55 GLN 56 PHE 57 GLU 58 GLN 59 SER 60 LYS 61 GLN 62 LEU 63 THR 64 GLU 65 ASN 66 GLY 67 ALA 68 GLU 69 SER 70 VAL 71 LEU 72 GLN 73 VAL 74 PHE 75 ARG 76 GLU 77 ALA 78 LYS 79 ALA 80 GLU 81 GLY 82 CYS 83 ASP 84 ILE 85 THR 86 ILE 87 ILE 88 LEU 89 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 6227 Barstar 100.00 90 100.00 100.00 2.63e-57 BMRB 7126 barstar 100.00 89 100.00 100.00 3.00e-57 PDB 1A19 "Barstar (Free), C82a Mutant" 100.00 90 98.88 98.88 2.65e-56 PDB 1AB7 "Nmr 15n Relaxation And Structural Studies Reveal Conformational Exchange In Barstar C4082A, 30 STRUCTURES" 100.00 89 97.75 97.75 2.45e-55 PDB 1AY7 "Ribonuclease Sa Complex With Barstar" 100.00 89 100.00 100.00 3.00e-57 PDB 1B27 "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 97.75 97.75 1.92e-55 PDB 1B2S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 98.88 98.88 1.39e-56 PDB 1B2U "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 98.88 98.88 3.02e-56 PDB 1B3S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 98.88 100.00 8.16e-57 PDB 1BGS "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" 100.00 89 97.75 97.75 2.45e-55 PDB 1BRS "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" 100.00 89 97.75 97.75 2.45e-55 PDB 1BTA "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" 100.00 89 100.00 100.00 3.00e-57 PDB 1BTB "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" 100.00 89 100.00 100.00 3.00e-57 PDB 1X1U "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 89 97.75 97.75 2.45e-55 PDB 3DA7 "A Conformationally Strained, Circular Permutant Of Barnase" 100.00 90 100.00 100.00 2.63e-57 EMBL CAA33551 "unnamed protein product [Bacillus amyloliquefaciens]" 100.00 90 100.00 100.00 2.63e-57 EMBL CBI41926 "RBAM_008490 [Bacillus amyloliquefaciens DSM 7]" 100.00 90 100.00 100.00 2.63e-57 EMBL CCG48789 "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" 100.00 90 97.75 98.88 2.86e-56 EMBL CCP20814 "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5036]" 98.88 96 98.86 100.00 3.20e-56 EMBL CDG25099 "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" 98.88 96 98.86 100.00 2.63e-56 GB AAM10782 "barstar [yeast mitochondrial synthetic construct]" 100.00 90 100.00 100.00 2.63e-57 GB AAO92245 "barnase inhibitor [Cloning vector pHR28A10]" 100.00 90 100.00 100.00 2.63e-57 GB AAP41138 "barstar [Cloning vector pHRBar-6]" 100.00 90 100.00 100.00 2.63e-57 GB AAP41140 "barnase inhibitor [Cloning vector pHRBar-6]" 100.00 90 100.00 100.00 2.63e-57 GB ABS73233 "putative RNAse inhibitor [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 100.00 90 97.75 98.88 2.86e-56 REF WP_007408543 "MULTISPECIES: barnase inhibitor [Bacillus]" 100.00 90 97.75 98.88 2.86e-56 REF WP_007610138 "barnase inhibitor [Bacillus amyloliquefaciens]" 98.88 96 98.86 100.00 2.63e-56 REF WP_013351425 "barnase inhibitor [Bacillus amyloliquefaciens]" 100.00 90 100.00 100.00 2.63e-57 REF WP_014720882 "barnase inhibitor [Bacillus amyloliquefaciens]" 98.88 96 98.86 100.00 3.20e-56 REF WP_015239422 "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens]" 86.52 77 98.70 100.00 7.59e-48 SP P11540 "RecName: Full=Barstar; AltName: Full=Ribonuclease inhibitor [Bacillus amyloliquefaciens]" 100.00 90 100.00 100.00 2.63e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Barstar 'Bacillus amyloliquefaciens' 1390 Eubacteria . Bacillus amyloliquefaciens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Barstar 'recombinant technology' 'E. coli' Escherichia coli MM294 plasmid pMT316 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; Lyophilized protein was dissolved in 90% H2O/ 10% D2O to a final pH of 2.7 to form the A form of barstar. The samples were equilibrated at pH 2.7 for at least 10 hours before collecting spectra. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Barstar 1.2 mM '[U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Barstar 1.2 mM '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Barstar 1.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 97 loop_ _Task 'data processing' 'resonance assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unityplus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNN_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _Sample_label . save_ save_HN(C)N_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(C)N _Sample_label . save_ save_1H-15N_NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-TOCSY' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(C)N _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.7 0.1 na temperature 298 0.1 K pressure 760 . mmHg 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 . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _Experiment_label '1H-15N HSQC' HNN HN(C)N '1H-15N NOESY-HSQC' '1H-15N HSQC-TOCSY' '1H-15N TOCSY-HSQC' HNCA HN(CO)CA HNCO CBCANH CBCA(CO)NH HNHA '1H-1H TOCSY' '1H-1H NOESY' stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'barstar aggegate 1' _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 LYS H H 8.73 0.02 1 2 . 1 LYS HA H 4.39 0.02 1 3 . 1 LYS HB2 H 1.82 0.02 1 4 . 1 LYS HB3 H 1.78 0.02 1 5 . 1 LYS HG2 H 1.45 0.02 1 6 . 1 LYS HG3 H 1.45 0.02 1 7 . 1 LYS HD2 H 1.70 0.02 1 8 . 1 LYS HD3 H 1.70 0.02 1 9 . 1 LYS HE2 H 3.02 0.02 1 10 . 1 LYS HE3 H 3.02 0.02 1 11 . 1 LYS C C 176.17 0.10 1 12 . 1 LYS CA C 56.77 0.10 1 13 . 1 LYS CB C 33.77 0.10 1 14 . 1 LYS N N 125.39 0.05 1 15 . 2 LYS H H 8.45 0.02 1 16 . 2 LYS HA H 4.29 0.02 1 17 . 2 LYS HB2 H 1.81 0.02 1 18 . 2 LYS HB3 H 1.75 0.02 1 19 . 2 LYS HG2 H 1.47 0.02 1 20 . 2 LYS HG3 H 1.47 0.02 1 21 . 2 LYS HE2 H 3.04 0.02 1 22 . 2 LYS HE3 H 3.04 0.02 1 23 . 2 LYS C C 176.30 0.10 1 24 . 2 LYS CA C 56.62 0.10 1 25 . 2 LYS CB C 33.77 0.10 1 26 . 2 LYS N N 124.65 0.05 1 27 . 3 ALA H H 8.40 0.02 1 28 . 3 ALA HA H 4.36 0.02 1 29 . 3 ALA HB H 1.37 0.02 1 30 . 3 ALA C C 177.73 0.10 1 31 . 3 ALA CA C 52.74 0.10 1 32 . 3 ALA CB C 19.44 0.10 1 33 . 3 ALA N N 126.82 0.05 1 34 . 4 VAL H H 8.20 0.02 1 35 . 4 VAL HA H 4.12 0.02 1 36 . 4 VAL HB H 2.05 0.02 1 37 . 4 VAL HG1 H 0.95 0.02 1 38 . 4 VAL HG2 H 0.91 0.02 1 39 . 4 VAL C C 176.43 0.10 1 40 . 4 VAL CA C 62.52 0.10 1 41 . 4 VAL CB C 33.42 0.10 1 42 . 4 VAL N N 120.93 0.05 1 43 . 5 ILE H H 8.28 0.02 1 44 . 5 ILE HA H 4.21 0.02 1 45 . 5 ILE HB H 1.85 0.02 1 46 . 5 ILE HG12 H 1.47 0.02 1 47 . 5 ILE HG13 H 1.19 0.02 1 48 . 5 ILE HG2 H 0.90 0.02 1 49 . 5 ILE C C 176.17 0.10 1 50 . 5 ILE CA C 61.12 0.10 1 51 . 5 ILE N N 125.55 0.05 1 52 . 6 ASN H H 8.58 0.02 1 53 . 6 ASN HA H 4.72 0.02 1 54 . 6 ASN HB2 H 2.86 0.02 1 55 . 6 ASN HB3 H 2.81 0.02 1 56 . 6 ASN C C 176.05 0.10 1 57 . 6 ASN CA C 53.82 0.10 1 58 . 6 ASN CB C 39.36 0.10 1 59 . 6 ASN N N 123.94 0.05 1 60 . 7 GLY H H 8.44 0.02 1 61 . 7 GLY HA2 H 3.96 0.02 1 62 . 7 GLY HA3 H 3.96 0.02 1 63 . 7 GLY C C 174.62 0.10 1 64 . 7 GLY CA C 45.90 0.10 1 65 . 7 GLY N N 109.85 0.05 1 66 . 8 GLU H H 8.20 0.02 1 67 . 8 GLU HA H 4.36 0.02 1 68 . 8 GLU HB2 H 2.12 0.02 1 69 . 8 GLU HB3 H 2.01 0.02 1 70 . 8 GLU HG2 H 2.46 0.02 1 71 . 8 GLU HG3 H 2.46 0.02 1 72 . 8 GLU C C 176.30 0.10 1 73 . 8 GLU CA C 56.31 0.10 1 74 . 8 GLU CB C 28.88 0.10 1 75 . 8 GLU N N 119.95 0.05 1 76 . 9 GLN H H 8.43 0.02 1 77 . 9 GLN HA H 4.35 0.02 1 78 . 9 GLN HB2 H 2.09 0.02 1 79 . 9 GLN HB3 H 2.00 0.02 1 80 . 9 GLN HG2 H 2.37 0.02 1 81 . 9 GLN HG3 H 2.37 0.02 1 82 . 9 GLN C C 176.30 0.10 1 83 . 9 GLN CA C 56.31 0.10 1 84 . 9 GLN CB C 29.57 0.10 1 85 . 9 GLN N N 121.87 0.10 1 86 . 10 ILE H H 8.20 0.02 1 87 . 10 ILE HA H 4.16 0.02 1 88 . 10 ILE HB H 1.87 0.02 1 89 . 10 ILE HG12 H 1.46 0.02 1 90 . 10 ILE HG13 H 1.19 0.02 1 91 . 10 ILE HG2 H 0.87 0.02 1 92 . 10 ILE C C 174.88 0.10 1 93 . 10 ILE CA C 61.59 0.10 1 94 . 10 ILE N N 122.89 0.10 1 95 . 11 ARG H H 8.36 0.02 1 96 . 11 ARG HA H 4.43 0.02 1 97 . 11 ARG HG2 H 1.65 0.02 1 98 . 11 ARG HG3 H 1.65 0.02 1 99 . 11 ARG HD2 H 2.90 0.02 1 100 . 11 ARG HD3 H 2.90 0.02 1 101 . 11 ARG C C 176.82 0.10 1 102 . 11 ARG CB C 39.01 0.10 1 103 . 11 ARG N N 121.51 1 1 104 . 12 SER H H 8.31 0.02 1 105 . 12 SER HA H 4.43 0.02 1 106 . 12 SER HB2 H 3.88 0.02 1 107 . 12 SER HB3 H 3.85 0.02 1 108 . 12 SER CA C 58.95 0.10 1 109 . 12 SER CB C 64.52 0.10 1 110 . 12 SER N N 119.18 0.10 1 111 . 15 ASP H H 8.35 0.02 1 112 . 15 ASP HA H 4.70 0.02 1 113 . 15 ASP HB2 H 2.88 0.02 1 114 . 15 ASP HB3 H 2.83 0.02 1 115 . 15 ASP C C 175.53 0.10 1 116 . 15 ASP CA C 53.51 0.10 1 117 . 15 ASP N N 124.14 0.10 1 118 . 16 LEU H H 8.06 0.02 1 119 . 16 LEU HA H 4.26 0.02 1 120 . 16 LEU HB2 H 1.55 0.02 1 121 . 16 LEU HB3 H 1.55 0.02 1 122 . 16 LEU HD1 H 0.87 0.02 1 123 . 16 LEU HD2 H 0.87 0.02 1 124 . 16 LEU N N 122.24 0.10 1 125 . 17 HIS H H 8.44 0.02 1 126 . 17 HIS HA H 4.68 0.02 1 127 . 17 HIS HB2 H 3.30 0.02 1 128 . 17 HIS HB3 H 3.21 0.02 1 129 . 17 HIS CA C 55.53 0.10 1 130 . 17 HIS CB C 38.66 0.10 1 131 . 17 HIS N N 118.73 0.10 1 132 . 18 GLN H H 8.35 0.02 1 133 . 18 GLN HA H 4.32 0.02 1 134 . 18 GLN HB2 H 2.10 0.02 1 135 . 18 GLN HB3 H 1.99 0.02 1 136 . 18 GLN HG2 H 2.36 0.02 1 137 . 18 GLN HG3 H 2.36 0.02 1 138 . 18 GLN C C 176.30 0.10 1 139 . 18 GLN CA C 56.31 0.10 1 140 . 18 GLN CB C 30.27 0.10 1 141 . 18 GLN N N 121.68 0.10 1 142 . 19 THR H H 8.34 0.02 1 143 . 19 THR HA H 4.43 0.02 1 144 . 19 THR HB H 4.20 0.02 1 145 . 19 THR HG2 H 1.22 0.02 1 146 . 19 THR C C 174.62 0.10 1 147 . 19 THR CA C 62.37 0.10 1 148 . 19 THR N N 117.04 0.10 1 149 . 20 LEU H H 8.32 0.02 1 150 . 20 LEU HA H 4.33 0.02 1 151 . 20 LEU HB2 H 1.65 0.02 1 152 . 20 LEU HB3 H 1.65 0.02 1 153 . 20 LEU HG H 1.61 0.02 1 154 . 20 LEU N N 125.76 0.10 1 155 . 68 GLU H H 8.42 0.02 1 156 . 68 GLU HA H 4.41 0.02 1 157 . 68 GLU HB2 H 2.10 0.02 1 158 . 68 GLU HB3 H 2.00 0.02 1 159 . 68 GLU HG2 H 2.36 0.02 1 160 . 68 GLU HG3 H 2.36 0.02 1 161 . 68 GLU C C 176.43 0.10 1 162 . 68 GLU CA C 56.46 0.10 1 163 . 68 GLU CB C 31.32 0.10 1 164 . 68 GLU N N 125.69 0.10 1 165 . 69 SER H H 8.32 0.02 1 166 . 69 SER HA H 4.50 0.02 1 167 . 69 SER HB2 H 3.89 0.02 1 168 . 69 SER HB3 H 3.86 0.02 1 169 . 69 SER C C 175.01 0.10 1 170 . 69 SER CA C 58.48 0.10 1 171 . 69 SER CB C 64.17 0.10 1 172 . 69 SER N N 117.65 0.10 1 173 . 70 VAL H H 8.25 0.02 1 174 . 70 VAL HA H 4.23 0.02 1 175 . 70 VAL HB H 1.90 0.02 1 176 . 70 VAL HG1 H 0.92 0.02 1 177 . 70 VAL HG2 H 0.92 0.02 1 178 . 70 VAL CA C 61.74 0.10 1 179 . 70 VAL N N 122.90 0.10 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'barstar aggegate 1' _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 1 LYS H 1 LYS HA 6.5 . . . 2 3JHNHA 2 LYS H 2 LYS HA 6.4 . . . 3 3JHNHA 3 ALA H 3 ALA HA 5.6 . . . 4 3JHNHA 4 VAL H 4 VAL HA 8.1 . . . 5 3JHNHA 5 ILE H 5 ILE HA 7.9 . . . 6 3JHNHA 6 ASN H 6 ASN HA 6.2 . . . 7 3JHNHA 8 GLU H 8 GLU HA 6.4 . . . 8 3JHNHA 9 GLN H 9 GLN HA 6.8 . . . 9 3JHNHA 10 ILE H 10 ILE HA 7.0 . . . 10 3JHNHA 11 ARG H 11 ARG HA 6.0 . . . 11 3JHNHA 12 SER H 12 SER HA 6.0 . . . 12 3JHNHA 16 LEU H 16 LEU HA 6.2 . . . 13 3JHNHA 19 THR H 19 THR HA 6.7 . . . 14 3JHNHA 20 LEU H 20 LEU HA 5.7 . . . 15 3JHNHA 68 GLU H 68 GLU HA 8.0 . . . 16 3JHNHA 69 SER H 69 SER HA 6.5 . . . 17 3JHNHA 70 VAL H 70 VAL HA 6.7 . . . stop_ save_