data_7126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N resonance assignments of barnase-barstar complex NMR deuterium methyl relaxation data for free barnase and barnase-barstar complex ; _BMRB_accession_number 7126 _BMRB_flat_file_name bmr7126.str _Entry_type original _Submission_date 2006-05-22 _Accession_date 2006-05-22 _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 Zhuravleva Anastasia V. . 2 Korzhnev Dmitry M. . 3 Nolde Svetlana B. . 4 Kay Lewis E. . 5 Arseniev Alexander S. . 6 Billiter Martin . . 7 Orekhov Vladislav Yu . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 156 "13C chemical shifts" 250 "15N chemical shifts" 102 "order parameters" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2007-03-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4964 'chemical shifts of free barnase' 6227 'chemical shifts of free barstar' 7139 'relaxation data of free barnase' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Propagation of dynamic changes in barnase upon binding of barstar: an NMR and computational study' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17306298 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhuravleva Anastasia V. . 2 Korzhnev Dmitry M. . 3 Nolde Svetlana B. . 4 Kay Lewis E. . 5 Arseniev Alexander S. . 6 Billiter Martin . . 7 Orekhov Vladislav Yu . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 367 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1079 _Page_last 1092 _Year 2007 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_nmrPipe_ref _Saveframe_category citation _Citation_full . _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. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _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 . save_ save_Dasha_ref _Saveframe_category citation _Citation_full . _Citation_title 'Processing of heteronuclear NMR relaxation data with the new software DASHA' _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 Orekhov V. Yu . 2 Nolde D. E. . 3 Golovanov A. P. . 4 Korzhnev D. M. . 5 Arseniev A. S. . stop_ _Journal_abbreviation 'Appl. Magn. Res.' _Journal_name_full . _Journal_volume 9 _Journal_issue 4 _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 581 _Page_last 588 _Year 1995 _Details . save_ save_Cara_ref _Saveframe_category citation _Citation_full . _Citation_title 'optimizing the process of nuclear magnetic resonance spectrum analysis and computer aided resonance assigment' _Citation_status published _Citation_type thesis _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keller Rochus . . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 'swiss federal institute of technology' _Thesis_institution_city zurich _Thesis_institution_country swiss _Page_first . _Page_last . _Year . _Details . save_ save_H2exp_ref _Saveframe_category citation _Citation_full . _Citation_title 'Deuterium spin probes of side-chain dynamics in proteins.' _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 Millet O. D. . 2 Muhandiram N. R. . 3 Skrynnikov N. R. . 4 Kay L. E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 124 _Journal_issue 22 _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 6439 _Page_last 6448 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'barnase-barstar complex' _Enzyme_commission_number 3.1.27.3 loop_ _Mol_system_component_name _Mol_label barnase $barnase barstar $barstar stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-inhibitor complex' _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'ribonuclease-inhibitor complex' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_barnase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common barnase _Molecular_mass 12401.9 _Mol_thiol_state 'not present' loop_ _Biological_function 'endoribonuclease activity' 'RNA binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLN 3 VAL 4 ILE 5 ASN 6 THR 7 PHE 8 ASP 9 GLY 10 VAL 11 ALA 12 ASP 13 TYR 14 LEU 15 GLN 16 THR 17 TYR 18 HIS 19 LYS 20 LEU 21 PRO 22 ASP 23 ASN 24 TYR 25 ILE 26 THR 27 LYS 28 SER 29 GLU 30 ALA 31 GLN 32 ALA 33 LEU 34 GLY 35 TRP 36 VAL 37 ALA 38 SER 39 LYS 40 GLY 41 ASN 42 LEU 43 ALA 44 ASP 45 VAL 46 ALA 47 PRO 48 GLY 49 LYS 50 SER 51 ILE 52 GLY 53 GLY 54 ASP 55 ILE 56 PHE 57 SER 58 ASN 59 ARG 60 GLU 61 GLY 62 LYS 63 LEU 64 PRO 65 GLY 66 LYS 67 SER 68 GLY 69 ARG 70 THR 71 TRP 72 ARG 73 GLU 74 ALA 75 ASP 76 ILE 77 ASN 78 TYR 79 THR 80 SER 81 GLY 82 PHE 83 ARG 84 ASN 85 SER 86 ASP 87 ARG 88 ILE 89 LEU 90 TYR 91 SER 92 SER 93 ASP 94 TRP 95 LEU 96 ILE 97 TYR 98 LYS 99 THR 100 THR 101 ASP 102 HIS 103 TYR 104 GLN 105 THR 106 PHE 107 THR 108 LYS 109 ILE 110 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 5293 Barstar 100.00 89 100.00 100.00 3.00e-57 BMRB 6227 Barstar 100.00 90 100.00 100.00 2.63e-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_ save_barstar _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common barstar _Molecular_mass 10223.7 _Mol_thiol_state 'not reported' loop_ _Biological_function 'ribonuclease inhibitor activity' stop_ _Details . _Residue_count 89 _Mol_residue_sequence ; KKAVINGEQIRSISDLHQTL KKELALPEYYGENLDALWDC LTGWVEYPLVLEWRQFEQSK QLTENGAESVLQVFREAKAE GCDITIILS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 ALA 4 4 VAL 5 5 ILE 6 6 ASN 7 7 GLY 8 8 GLU 9 9 GLN 10 10 ILE 11 11 ARG 12 12 SER 13 13 ILE 14 14 SER 15 15 ASP 16 16 LEU 17 17 HIS 18 18 GLN 19 19 THR 20 20 LEU 21 21 LYS 22 22 LYS 23 23 GLU 24 24 LEU 25 25 ALA 26 26 LEU 27 27 PRO 28 28 GLU 29 29 TYR 30 30 TYR 31 31 GLY 32 32 GLU 33 33 ASN 34 34 LEU 35 35 ASP 36 36 ALA 37 37 LEU 38 38 TRP 39 39 ASP 40 40 CYS 41 41 LEU 42 42 THR 43 43 GLY 44 44 TRP 45 45 VAL 46 46 GLU 47 47 TYR 48 48 PRO 49 49 LEU 50 50 VAL 51 51 LEU 52 52 GLU 53 53 TRP 54 54 ARG 55 55 GLN 56 56 PHE 57 57 GLU 58 58 GLN 59 59 SER 60 60 LYS 61 61 GLN 62 62 LEU 63 63 THR 64 64 GLU 65 65 ASN 66 66 GLY 67 67 ALA 68 68 GLU 69 69 SER 70 70 VAL 71 71 LEU 72 72 GLN 73 73 VAL 74 74 PHE 75 75 ARG 76 76 GLU 77 77 ALA 78 78 LYS 79 79 ALA 80 80 GLU 81 81 GLY 82 82 CYS 83 83 ASP 84 84 ILE 85 85 THR 86 86 ILE 87 87 ILE 88 88 LEU 89 89 SER 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 $barnase 'Bacillus amyloliquefaciens' 1390 Eubacteria 'Not applicable' Bacillus amyloliquefaciens $barstar 'Bacillus amyloliquefaciens' 1390 Eubacteria 'Not applicable' 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_name $barnase 'recombinant technology' 'E. Coli' . . . . $barstar 'recombinant technology' 'E. Coli' . . . . 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 $barnase 1.17 mM '[U-13C; U-15N; U-40% 2H]' $barstar 1.17 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Frank Delaglio' . spin.niddk.nih.gov/bax/software/NMRPipe stop_ _Details ; NMRPipe provides comprehensive facilities for Fourier processing of spectra in one to four dimensions, as well as a variety of facilities for spectral display and analysis. It is currently used in over 300 academic and commercial laboratories. ; _Citation_label $nmrPipe_ref save_ save_CARA _Saveframe_category software _Name CARA _Version . _Details ; CARA is a program for computer-aided resonance assignment of multidimensional NMR spectra of macromolecules. Dedicated tools along with a well organized database allow for efficient assignment. Custom applications can be developed with scripts. All major platforms are supported. ; _Citation_label $Cara_ref save_ save_DASHA _Saveframe_category software _Name DASHA _Version 4.1 loop_ _Vendor _Address _Electronic_address 'Prof. A.S Arseniev' ; Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, RAS Ul. Miklukho-Maklaya 16/10 Moscow, 117871, Russia ; aars@nmr.ru stop_ _Details 'Model-Free Analysis of Protein Dynamics from Heteronuclear NMR Relaxation Data' _Citation_label $Dasha_ref save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_(H)CC(CO)TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)TOCSY _Sample_label $sample_1 save_ save_H(CC)(CO)NH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _Sample_label $sample_1 save_ save_13C_HSQC-RQ(3Dz2-2)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-RQ(3Dz2-2)' _Sample_label $sample_1 save_ save_13C_HSQC-RQ(D+z+Dz+)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-RQ(D+z+Dz+)' _Sample_label $sample_1 save_ save_13C_HSQC-RQ(Dz)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-RQ(Dz)' _Sample_label $sample_1 save_ save_13C_HSQC-RQ(D+)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-RQ(D+)' _Sample_label $sample_1 save_ save_15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N 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 'ionic strength' 0.03 0.0 M pH 6.7 0.5 pH temperature 303 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details "'setref' macro from VNMR software. Solvent is 'D2O'" 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_ _Software_label $CARA stop_ loop_ _Experiment_label HNCACB CBCA(CO)NH (H)CC(CO)TOCSY H(CC)(CO)NH-TOCSY '15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name barnase _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 ALA HB H 1.52 0.02 1 2 1 1 ALA CB C 18.68 0.20 1 3 2 2 GLN CA C 56.38 0.20 1 4 3 3 VAL H H 8.28 0.02 1 5 3 3 VAL HG1 H 0.79 0.02 1 6 3 3 VAL HG2 H 0.86 0.02 1 7 3 3 VAL CA C 61.59 0.20 1 8 3 3 VAL CB C 32.41 0.20 1 9 3 3 VAL CG1 C 19.99 0.20 1 10 3 3 VAL CG2 C 19.54 0.20 1 11 3 3 VAL N N 126.93 0.20 1 12 4 4 ILE H H 7.80 0.02 1 13 4 4 ILE HG2 H 0.83 0.02 1 14 4 4 ILE HD1 H 0.86 0.02 1 15 4 4 ILE CA C 59.95 0.20 1 16 4 4 ILE CB C 36.84 0.20 1 17 4 4 ILE CG2 C 16.15 0.20 1 18 4 4 ILE CD1 C 12.68 0.20 1 19 4 4 ILE N N 130.84 0.20 1 20 5 5 ASN H H 8.00 0.02 1 21 5 5 ASN CA C 51.86 0.20 1 22 5 5 ASN CB C 37.54 0.20 1 23 5 5 ASN N N 128.04 0.20 1 24 6 6 THR H H 7.13 0.02 1 25 6 6 THR HG2 H 1.44 0.02 1 26 6 6 THR CA C 58.09 0.20 1 27 6 6 THR CB C 71.16 0.20 1 28 6 6 THR CG2 C 21.16 0.20 1 29 6 6 THR N N 111.72 0.20 1 30 7 7 PHE H H 8.89 0.02 1 31 7 7 PHE CA C 63.46 0.20 1 32 7 7 PHE CB C 38.40 0.20 1 33 7 7 PHE N N 124.32 0.20 1 34 8 8 ASP H H 8.62 0.02 1 35 8 8 ASP CA C 56.61 0.20 1 36 8 8 ASP CB C 40.19 0.20 1 37 8 8 ASP N N 117.90 0.20 1 38 9 9 GLY H H 7.86 0.02 1 39 9 9 GLY CA C 46.10 0.20 1 40 9 9 GLY N N 110.56 0.20 1 41 10 10 VAL H H 8.94 0.02 1 42 10 10 VAL HG1 H 0.77 0.02 1 43 10 10 VAL HG2 H 1.19 0.02 1 44 10 10 VAL CA C 66.65 0.20 1 45 10 10 VAL CB C 30.15 0.20 1 46 10 10 VAL CG1 C 21.39 0.20 1 47 10 10 VAL CG2 C 24.09 0.20 1 48 10 10 VAL N N 127.27 0.20 1 49 11 11 ALA H H 8.30 0.02 1 50 11 11 ALA HB H 1.58 0.02 1 51 11 11 ALA CA C 55.24 0.20 1 52 11 11 ALA CB C 17.31 0.20 1 53 11 11 ALA N N 125.72 0.20 1 54 12 12 ASP H H 8.10 0.02 1 55 12 12 ASP CA C 56.38 0.20 1 56 12 12 ASP CB C 39.41 0.20 1 57 12 12 ASP N N 119.97 0.20 1 58 13 13 TYR H H 7.99 0.02 1 59 13 13 TYR CA C 61.67 0.20 1 60 13 13 TYR CB C 38.79 0.20 1 61 13 13 TYR N N 128.47 0.20 1 62 14 14 LEU H H 9.13 0.02 1 63 14 14 LEU HD1 H 0.47 0.02 1 64 14 14 LEU HD2 H 0.18 0.02 1 65 14 14 LEU CA C 57.54 0.20 1 66 14 14 LEU CB C 42.13 0.20 1 67 14 14 LEU CD1 C 25.55 0.20 1 68 14 14 LEU CD2 C 20.42 0.20 1 69 14 14 LEU N N 124.08 0.20 1 70 15 15 GLN H H 8.00 0.02 1 71 15 15 GLN CA C 58.40 0.20 1 72 15 15 GLN CB C 28.52 0.20 1 73 15 15 GLN N N 119.30 0.20 1 74 16 16 THR H H 7.56 0.02 1 75 16 16 THR HG2 H 0.16 0.02 1 76 16 16 THR CA C 64.62 0.20 1 77 16 16 THR CB C 68.52 0.20 1 78 16 16 THR CG2 C 18.97 0.20 1 79 16 16 THR N N 117.70 0.20 1 80 17 17 TYR H H 8.42 0.02 1 81 17 17 TYR CA C 57.78 0.20 1 82 17 17 TYR CB C 37.85 0.20 1 83 17 17 TYR N N 120.59 0.20 1 84 18 18 HIS H H 8.00 0.02 1 85 18 18 HIS CA C 53.89 0.20 1 86 18 18 HIS CB C 24.24 0.20 1 87 18 18 HIS N N 118.94 0.20 1 88 19 19 LYS H H 7.40 0.02 1 89 19 19 LYS CA C 53.65 0.20 1 90 19 19 LYS CB C 32.80 0.20 1 91 19 19 LYS N N 114.81 0.20 1 92 20 20 LEU H H 8.39 0.02 1 93 20 20 LEU HD1 H 0.65 0.02 1 94 20 20 LEU HD2 H 0.14 0.02 1 95 20 20 LEU CA C 52.64 0.20 1 96 20 20 LEU CB C 40.19 0.20 1 97 20 20 LEU CD1 C 25.13 0.20 1 98 20 20 LEU CD2 C 21.45 0.20 1 99 20 20 LEU N N 121.98 0.20 1 100 21 21 PRO CA C 62.06 0.20 1 101 21 21 PRO CB C 30.77 0.20 1 102 22 22 ASP H H 8.51 0.02 1 103 22 22 ASP CA C 55.52 0.20 1 104 22 22 ASP CB C 39.41 0.20 1 105 22 22 ASP N N 122.52 0.20 1 106 23 23 ASN H H 8.29 0.02 1 107 23 23 ASN CA C 52.87 0.20 1 108 23 23 ASN CB C 35.75 0.20 1 109 23 23 ASN N N 116.16 0.20 1 110 24 24 TYR H H 7.28 0.02 1 111 24 24 TYR CA C 58.32 0.20 1 112 24 24 TYR CB C 41.23 0.20 1 113 24 24 TYR N N 123.36 0.20 1 114 25 25 ILE H H 8.96 0.02 1 115 25 25 ILE HG2 H 0.89 0.02 1 116 25 25 ILE HD1 H 0.51 0.02 1 117 25 25 ILE CA C 58.94 0.20 1 118 25 25 ILE CB C 41.20 0.20 1 119 25 25 ILE CG2 C 16.59 0.20 1 120 25 25 ILE CD1 C 13.06 0.20 1 121 25 25 ILE N N 122.92 0.20 1 122 26 26 THR H H 8.40 0.02 1 123 26 26 THR HG2 H 1.35 0.02 1 124 26 26 THR CA C 60.97 0.20 1 125 26 26 THR CB C 70.23 0.20 1 126 26 26 THR CG2 C 20.95 0.20 1 127 26 26 THR N N 117.51 0.20 1 128 27 27 LYS H H 9.93 0.02 1 129 27 27 LYS CA C 60.27 0.20 1 130 27 27 LYS CB C 32.64 0.20 1 131 27 27 LYS N N 124.42 0.20 1 132 28 28 SER H H 9.32 0.02 1 133 28 28 SER CA C 60.66 0.20 1 134 28 28 SER CB C 61.90 0.20 1 135 28 28 SER N N 117.70 0.20 1 136 29 29 GLU H H 7.63 0.02 1 137 29 29 GLU CA C 58.24 0.20 1 138 29 29 GLU CB C 29.22 0.20 1 139 29 29 GLU N N 128.33 0.20 1 140 30 30 ALA H H 8.80 0.02 1 141 30 30 ALA HB H 1.19 0.02 1 142 30 30 ALA CA C 54.51 0.20 1 143 30 30 ALA CB C 17.16 0.20 1 144 30 30 ALA N N 126.06 0.20 1 145 31 31 GLN H H 9.19 0.02 1 146 31 31 GLN CA C 59.18 0.20 1 147 31 31 GLN CB C 27.82 0.20 1 148 31 31 GLN N N 124.76 0.20 1 149 32 32 ALA H H 7.89 0.02 1 150 32 32 ALA HB H 1.66 0.02 1 151 32 32 ALA CA C 54.12 0.20 1 152 32 32 ALA CB C 17.08 0.20 1 153 32 32 ALA N N 127.03 0.20 1 154 33 33 LEU H H 7.34 0.02 1 155 33 33 LEU HD1 H 0.88 0.02 1 156 33 33 LEU HD2 H 0.96 0.02 1 157 33 33 LEU CA C 54.35 0.20 1 158 33 33 LEU CB C 41.36 0.20 1 159 33 33 LEU CD1 C 24.94 0.20 1 160 33 33 LEU CD2 C 21.51 0.20 1 161 33 33 LEU N N 120.64 0.20 1 162 34 34 GLY H H 7.79 0.02 1 163 34 34 GLY CA C 43.46 0.20 1 164 34 34 GLY N N 108.05 0.20 1 165 35 35 TRP H H 8.28 0.02 1 166 35 35 TRP CA C 56.22 0.20 1 167 35 35 TRP CB C 28.36 0.20 1 168 35 35 TRP N N 127.01 0.20 1 169 36 36 VAL H H 8.96 0.02 1 170 36 36 VAL HG1 H 0.84 0.02 1 171 36 36 VAL HG2 H 0.86 0.02 1 172 36 36 VAL CA C 60.42 0.20 1 173 36 36 VAL CB C 32.25 0.20 1 174 36 36 VAL CG1 C 20.51 0.20 1 175 36 36 VAL CG2 C 19.54 0.20 1 176 36 36 VAL N N 137.31 0.20 1 177 37 37 ALA H H 8.06 0.02 1 178 37 37 ALA HB H 0.71 0.02 1 179 37 37 ALA CA C 54.59 0.20 1 180 37 37 ALA CB C 16.92 0.20 1 181 37 37 ALA N N 134.41 0.20 1 182 38 38 SER H H 8.49 0.02 1 183 38 38 SER CA C 59.88 0.20 1 184 38 38 SER N N 116.98 0.20 1 185 39 39 LYS H H 7.63 0.02 1 186 39 39 LYS CA C 55.05 0.20 1 187 39 39 LYS CB C 32.17 0.20 1 188 39 39 LYS N N 123.16 0.20 1 189 40 40 GLY H H 7.67 0.02 1 190 40 40 GLY CA C 46.18 0.20 1 191 40 40 GLY N N 111.56 0.20 1 192 41 41 ASN H H 7.19 0.02 1 193 41 41 ASN CA C 52.64 0.20 1 194 41 41 ASN CB C 38.56 0.20 1 195 41 41 ASN N N 118.24 0.20 1 196 42 42 LEU H H 7.93 0.02 1 197 42 42 LEU HD1 H 0.17 0.02 1 198 42 42 LEU HD2 H 0.21 0.02 1 199 42 42 LEU CA C 58.32 0.20 1 200 42 42 LEU CB C 39.26 0.20 1 201 42 42 LEU CD1 C 25.64 0.20 1 202 42 42 LEU CD2 C 21.59 0.20 1 203 42 42 LEU N N 125.87 0.20 1 204 43 43 ALA H H 8.20 0.02 1 205 43 43 ALA HB H 1.65 0.02 1 206 43 43 ALA CA C 52.87 0.20 1 207 43 43 ALA CB C 17.39 0.20 1 208 43 43 ALA N N 120.17 0.20 1 209 44 44 ASP H H 7.24 0.02 1 210 44 44 ASP CA C 55.36 0.20 1 211 44 44 ASP CB C 40.73 0.20 1 212 44 44 ASP N N 118.67 0.20 1 213 45 45 VAL H H 7.18 0.02 1 214 45 45 VAL HG1 H 0.80 0.02 1 215 45 45 VAL HG2 H 0.93 0.02 1 216 45 45 VAL CA C 60.73 0.20 1 217 45 45 VAL CB C 30.85 0.20 1 218 45 45 VAL CG1 C 16.52 0.20 1 219 45 45 VAL CG2 C 20.96 0.20 1 220 45 45 VAL N N 114.28 0.20 1 221 46 46 ALA H H 8.44 0.02 1 222 46 46 ALA HB H 1.08 0.02 1 223 46 46 ALA CA C 49.34 0.20 1 224 46 46 ALA CB C 17.16 0.20 1 225 46 46 ALA N N 129.75 0.20 1 226 47 47 PRO CA C 63.38 0.20 1 227 47 47 PRO CB C 30.54 0.20 1 228 48 48 GLY H H 8.53 0.02 1 229 48 48 GLY CA C 44.70 0.20 1 230 48 48 GLY N N 116.16 0.20 1 231 49 49 LYS H H 7.86 0.02 1 232 49 49 LYS CA C 52.64 0.20 1 233 49 49 LYS CB C 32.17 0.20 1 234 49 49 LYS N N 123.31 0.20 1 235 50 50 SER H H 8.01 0.02 1 236 50 50 SER CA C 56.38 0.20 1 237 50 50 SER CB C 67.11 0.20 1 238 50 50 SER N N 117.45 0.20 1 239 51 51 ILE H H 8.47 0.02 1 240 51 51 ILE HG2 H 0.89 0.02 1 241 51 51 ILE HD1 H -0.42 0.02 1 242 51 51 ILE CA C 56.61 0.20 1 243 51 51 ILE CB C 34.59 0.20 1 244 51 51 ILE CG2 C 18.30 0.20 1 245 51 51 ILE CD1 C 7.73 0.20 1 246 51 51 ILE N N 127.44 0.20 1 247 52 52 GLY H H 9.15 0.02 1 248 52 52 GLY CA C 47.56 0.20 1 249 52 52 GLY N N 118.30 0.20 1 250 53 53 GLY H H 9.70 0.02 1 251 53 53 GLY CA C 43.54 0.20 1 252 53 53 GLY N N 111.18 0.20 1 253 54 54 ASP H H 9.03 0.02 1 254 54 54 ASP CA C 55.28 0.20 1 255 54 54 ASP CB C 41.36 0.20 1 256 54 54 ASP N N 126.88 0.20 1 257 55 55 ILE H H 8.42 0.02 1 258 55 55 ILE HG2 H 0.84 0.02 1 259 55 55 ILE HD1 H 0.91 0.02 1 260 55 55 ILE CA C 60.66 0.20 1 261 55 55 ILE CB C 37.16 0.20 1 262 55 55 ILE CG2 C 15.76 0.20 1 263 55 55 ILE CD1 C 10.31 0.20 1 264 55 55 ILE N N 122.41 0.20 1 265 56 56 PHE H H 9.25 0.02 1 266 56 56 PHE CA C 54.74 0.20 1 267 56 56 PHE CB C 39.57 0.20 1 268 56 56 PHE N N 134.90 0.20 1 269 57 57 SER CA C 59.33 0.20 1 270 57 57 SER CB C 61.43 0.20 1 271 57 57 SER N N 127.44 0.20 1 272 58 58 ASN CA C 52.33 0.20 1 273 58 58 ASN CB C 34.82 0.20 1 274 59 59 ARG H H 10.33 0.02 1 275 59 59 ARG CA C 58.32 0.20 1 276 59 59 ARG CB C 30.23 0.20 1 277 59 59 ARG N N 126.59 0.20 1 278 60 60 GLU H H 8.06 0.02 1 279 60 60 GLU CA C 54.82 0.20 1 280 60 60 GLU CB C 28.05 0.20 1 281 60 60 GLU N N 119.11 0.20 1 282 61 61 GLY H H 7.51 0.02 1 283 61 61 GLY CA C 45.17 0.20 1 284 61 61 GLY N N 111.75 0.20 1 285 62 62 LYS H H 7.86 0.02 1 286 62 62 LYS CA C 57.31 0.20 1 287 62 62 LYS CB C 32.17 0.20 1 288 62 62 LYS N N 121.13 0.20 1 289 63 63 LEU H H 7.57 0.02 1 290 63 63 LEU HD1 H -1.11 0.02 1 291 63 63 LEU HD2 H -1.06 0.02 1 292 63 63 LEU CA C 50.46 0.20 1 293 63 63 LEU CD1 C 23.27 0.20 1 294 63 63 LEU CD2 C 19.76 0.20 1 295 63 63 LEU N N 122.39 0.20 1 296 64 64 PRO CA C 62.29 0.20 1 297 64 64 PRO CB C 30.77 0.20 1 298 65 65 GLY H H 8.60 0.02 1 299 65 65 GLY CA C 42.84 0.20 1 300 65 65 GLY N N 118.33 0.20 1 301 66 66 LYS H H 8.19 0.02 1 302 66 66 LYS CA C 55.70 0.20 1 303 66 66 LYS CB C 34.43 0.20 1 304 66 66 LYS N N 124.62 0.20 1 305 68 68 GLY CA C 44.55 0.20 1 306 69 69 ARG H H 8.02 0.02 1 307 69 69 ARG CA C 54.66 0.20 1 308 69 69 ARG CB C 30.85 0.20 1 309 69 69 ARG N N 125.77 0.20 1 310 70 70 THR H H 8.16 0.02 1 311 70 70 THR HG2 H 1.09 0.02 1 312 70 70 THR CA C 59.64 0.20 1 313 70 70 THR CB C 70.46 0.20 1 314 70 70 THR CG2 C 19.76 0.20 1 315 70 70 THR N N 126.55 0.20 1 316 71 71 TRP H H 9.09 0.02 1 317 71 71 TRP CA C 55.91 0.20 1 318 71 71 TRP CB C 32.40 0.20 1 319 71 71 TRP N N 127.99 0.20 1 320 72 72 ARG H H 8.61 0.02 1 321 72 72 ARG CA C 54.46 0.20 1 322 72 72 ARG CB C 33.81 0.20 1 323 72 72 ARG N N 125.79 0.20 1 324 73 73 GLU H H 8.22 0.02 1 325 73 73 GLU CA C 52.10 0.20 1 326 73 73 GLU CB C 36.13 0.20 1 327 73 73 GLU N N 118.24 0.20 1 328 74 74 ALA H H 9.08 0.02 1 329 74 74 ALA HB H 1.29 0.02 1 330 74 74 ALA CA C 51.40 0.20 1 331 74 74 ALA CB C 21.44 0.20 1 332 74 74 ALA N N 123.31 0.20 1 333 75 75 ASP H H 9.63 0.02 1 334 75 75 ASP CA C 54.51 0.20 1 335 75 75 ASP CB C 39.88 0.20 1 336 75 75 ASP N N 127.03 0.20 1 337 76 76 ILE H H 7.64 0.02 1 338 76 76 ILE HG2 H -0.34 0.02 1 339 76 76 ILE HD1 H 0.32 0.02 1 340 76 76 ILE CA C 55.22 0.20 1 341 76 76 ILE CB C 37.93 0.20 1 342 76 76 ILE CG2 C 13.81 0.20 1 343 76 76 ILE CD1 C 7.15 0.20 1 344 76 76 ILE N N 130.37 0.20 1 345 77 77 ASN H H 8.67 0.02 1 346 77 77 ASN CA C 54.04 0.20 1 347 77 77 ASN CB C 35.05 0.20 1 348 77 77 ASN N N 119.12 0.20 1 349 78 78 TYR H H 8.92 0.02 1 350 78 78 TYR CA C 58.99 0.20 1 351 78 78 TYR CB C 37.23 0.20 1 352 78 78 TYR N N 125.92 0.20 1 353 79 79 THR H H 8.12 0.02 1 354 79 79 THR HG2 H 1.04 0.02 1 355 79 79 THR CA C 62.37 0.20 1 356 79 79 THR CB C 68.98 0.20 1 357 79 79 THR CG2 C 20.91 0.20 1 358 79 79 THR N N 124.37 0.20 1 359 80 80 SER H H 7.16 0.02 1 360 80 80 SER CA C 57.31 0.20 1 361 80 80 SER CB C 63.85 0.20 1 362 80 80 SER N N 117.22 0.20 1 363 81 81 GLY H H 8.86 0.02 1 364 81 81 GLY CA C 44.18 0.20 1 365 81 81 GLY N N 111.78 0.20 1 366 82 82 PHE H H 8.86 0.02 1 367 82 82 PHE CA C 58.32 0.20 1 368 82 82 PHE CB C 39.02 0.20 1 369 82 82 PHE N N 127.46 0.20 1 370 83 83 ARG H H 7.72 0.02 1 371 83 83 ARG CA C 57.78 0.20 1 372 83 83 ARG CB C 30.54 0.20 1 373 83 83 ARG N N 121.91 0.20 1 374 84 84 ASN H H 9.08 0.02 1 375 84 84 ASN CA C 51.63 0.20 1 376 84 84 ASN CB C 38.40 0.20 1 377 84 84 ASN N N 129.05 0.20 1 378 85 85 SER H H 7.41 0.02 1 379 85 85 SER CA C 57.62 0.20 1 380 85 85 SER CB C 64.31 0.20 1 381 85 85 SER N N 113.74 0.20 1 382 86 86 ASP H H 7.36 0.02 1 383 86 86 ASP CA C 53.81 0.20 1 384 86 86 ASP CB C 41.36 0.20 1 385 86 86 ASP N N 127.17 0.20 1 386 87 87 ARG H H 9.42 0.02 1 387 87 87 ARG CA C 52.64 0.20 1 388 87 87 ARG CB C 31.71 0.20 1 389 87 87 ARG N N 127.51 0.20 1 390 88 88 ILE H H 9.62 0.02 1 391 88 88 ILE HG2 H 1.09 0.02 1 392 88 88 ILE HD1 H 1.10 0.02 1 393 88 88 ILE CA C 58.71 0.20 1 394 88 88 ILE CB C 41.20 0.20 1 395 88 88 ILE CG2 C 16.29 0.20 1 396 88 88 ILE CD1 C 14.56 0.20 1 397 88 88 ILE N N 127.65 0.20 1 398 89 89 LEU H H 9.30 0.02 1 399 89 89 LEU HD1 H 0.25 0.02 1 400 89 89 LEU HD2 H 0.57 0.02 1 401 89 89 LEU CA C 51.39 0.20 1 402 89 89 LEU CB C 41.59 0.20 1 403 89 89 LEU CD1 C 22.70 0.20 1 404 89 89 LEU CD2 C 23.71 0.20 1 405 89 89 LEU N N 132.92 0.20 1 406 90 90 TYR H H 9.11 0.02 1 407 90 90 TYR CA C 53.34 0.20 1 408 90 90 TYR CB C 41.20 0.20 1 409 90 90 TYR N N 122.29 0.20 1 410 91 91 SER H H 8.79 0.02 1 411 91 91 SER CA C 55.36 0.20 1 412 91 91 SER N N 125.00 0.20 1 413 92 92 SER H H 8.05 0.02 1 414 92 92 SER CA C 58.55 0.20 1 415 92 92 SER CB C 61.36 0.20 1 416 92 92 SER N N 117.66 0.20 1 417 93 93 ASP H H 7.91 0.02 1 418 93 93 ASP CA C 51.08 0.20 1 419 93 93 ASP CB C 36.92 0.20 1 420 93 93 ASP N N 119.30 0.20 1 421 94 94 TRP H H 7.10 0.02 1 422 94 94 TRP CA C 57.31 0.20 1 423 94 94 TRP CB C 24.47 0.20 1 424 94 94 TRP N N 119.73 0.20 1 425 95 95 LEU H H 8.07 0.02 1 426 95 95 LEU HD1 H 1.06 0.02 1 427 95 95 LEU HD2 H 0.97 0.02 1 428 95 95 LEU CA C 55.06 0.20 1 429 95 95 LEU CB C 42.06 0.20 1 430 95 95 LEU CD1 C 22.87 0.20 1 431 95 95 LEU CD2 C 24.05 0.20 1 432 95 95 LEU N N 123.69 0.20 1 433 96 96 ILE H H 8.64 0.02 1 434 96 96 ILE HG2 H 1.18 0.02 1 435 96 96 ILE HD1 H 1.07 0.02 1 436 96 96 ILE CA C 60.42 0.20 1 437 96 96 ILE CB C 39.26 0.20 1 438 96 96 ILE CG2 C 17.94 0.20 1 439 96 96 ILE CD1 C 13.39 0.20 1 440 96 96 ILE N N 122.69 0.20 1 441 97 97 TYR H H 10.25 0.02 1 442 97 97 TYR CA C 55.86 0.20 1 443 97 97 TYR CB C 43.77 0.20 1 444 97 97 TYR N N 132.79 0.20 1 445 98 98 LYS H H 9.39 0.02 1 446 98 98 LYS CA C 53.26 0.20 1 447 98 98 LYS CB C 37.54 0.20 1 448 98 98 LYS N N 119.88 0.20 1 449 99 99 THR H H 8.70 0.02 1 450 99 99 THR HG2 H 1.04 0.02 1 451 99 99 THR CA C 58.94 0.20 1 452 99 99 THR CB C 69.22 0.20 1 453 99 99 THR CG2 C 18.47 0.20 1 454 99 99 THR N N 119.54 0.20 1 455 100 100 THR H H 8.98 0.02 1 456 100 100 THR HG2 H 1.04 0.02 1 457 100 100 THR CA C 59.80 0.20 1 458 100 100 THR CB C 68.20 0.20 1 459 100 100 THR CG2 C 16.56 0.20 1 460 100 100 THR N N 121.18 0.20 1 461 101 101 ASP H H 8.24 0.02 1 462 101 101 ASP CA C 50.69 0.20 1 463 101 101 ASP CB C 39.02 0.20 1 464 101 101 ASP N N 127.87 0.20 1 465 102 102 HIS H H 8.22 0.02 1 466 102 102 HIS CA C 57.70 0.20 1 467 102 102 HIS CB C 30.85 0.20 1 468 102 102 HIS N N 122.68 0.20 1 469 103 103 TYR H H 7.12 0.02 1 470 103 103 TYR CA C 57.31 0.20 1 471 103 103 TYR CB C 34.82 0.20 1 472 103 103 TYR N N 110.80 0.20 1 473 104 104 GLN H H 7.22 0.02 1 474 104 104 GLN CA C 58.24 0.20 1 475 104 104 GLN CB C 28.28 0.20 1 476 104 104 GLN N N 123.74 0.20 1 477 105 105 THR H H 9.73 0.02 1 478 105 105 THR HG2 H 1.20 0.02 1 479 105 105 THR CA C 59.49 0.20 1 480 105 105 THR CB C 71.24 0.20 1 481 105 105 THR CG2 C 21.16 0.20 1 482 105 105 THR N N 118.09 0.20 1 483 106 106 PHE H H 8.55 0.02 1 484 106 106 PHE CA C 55.13 0.20 1 485 106 106 PHE CB C 43.30 0.20 1 486 106 106 PHE N N 121.98 0.20 1 487 107 107 THR H H 8.98 0.02 1 488 107 107 THR HG2 H 1.18 0.02 1 489 107 107 THR CA C 60.03 0.20 1 490 107 107 THR CB C 70.96 0.20 1 491 107 107 THR CG2 C 20.49 0.20 1 492 107 107 THR N N 120.88 0.20 1 493 108 108 LYS H H 9.00 0.02 1 494 108 108 LYS CA C 57.08 0.20 1 495 108 108 LYS CB C 32.33 0.20 1 496 108 108 LYS N N 134.61 0.20 1 497 109 109 ILE H H 9.02 0.02 1 498 109 109 ILE HG2 H 0.82 0.02 1 499 109 109 ILE HD1 H 0.86 0.02 1 500 109 109 ILE CA C 61.28 0.20 1 501 109 109 ILE CB C 38.56 0.20 1 502 109 109 ILE CG2 C 16.98 0.20 1 503 109 109 ILE CD1 C 12.68 0.20 1 504 109 109 ILE N N 126.20 0.20 1 505 110 110 ARG H H 8.14 0.02 1 506 110 110 ARG CA C 56.35 0.20 1 507 110 110 ARG CB C 32.25 0.20 1 508 110 110 ARG N N 131.54 0.20 1 stop_ save_ save_S2_com _Saveframe_category S2_parameters _Details 'Methyl axial order parameters of sub-nanosecond motions for barnase-barstar complex' loop_ _Software_label $DASHA stop_ loop_ _Experiment_label $13C_HSQC-RQ(3Dz2-2)_5 $13C_HSQC-RQ(D+z+Dz+)_6 $13C_HSQC-RQ(Dz)_7 $13C_HSQC-RQ(D+)_8 stop_ loop_ _Sample_label $sample_1 $sample_1 $sample_1 $sample_1 $sample_1 $sample_1 $sample_1 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Mol_system_component_name barnase _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 1 ALA CB . 0.180 0.014 0.0250 0.0010 . . . . . . . . . . 3 VAL CG1 . 0.612 0.018 0.0460 0.0010 . . . . . . . . . . 4 ILE CG2 . 0.855 0.027 0.0220 0.0010 . . . . . . . . . . 10 VAL CG1 . 1.053 0.058 0.0430 0.0015 . . . . . . . . . . 11 ALA CB . 0.630 0.117 0.0680 0.0025 . . . . . . . . . . 14 LEU CD2 . 0.810 0.095 0.0160 0.0035 . . . . . . . . . . 20 LEU CD1 . 1.215 0.450 0.0760 0.0140 . . . . . . . . . . 25 ILE CG2 . 0.792 0.081 0.0440 0.0020 . . . . . . . . . . 30 ALA CB . 0.927 0.221 0.0720 0.0060 . . . . . . . . . . 32 ALA CB . 0.891 0.040 0.0260 0.0015 . . . . . . . . . . 33 LEU CD1 . 0.747 0.081 0.0520 0.0030 . . . . . . . . . . 33 LEU CD2 . 0.837 0.059 0.0310 0.0020 . . . . . . . . . . 37 ALA CB . 0.828 0.180 0.0730 0.0030 . . . . . . . . . . 42 LEU CD1 . 1.116 0.211 0.0510 0.0075 . . . . . . . . . . 42 LEU CD2 . 0.783 0.126 0.0500 0.0025 . . . . . . . . . . 43 ALA CB . 0.873 0.068 0.0380 0.0020 . . . . . . . . . . 45 VAL CG1 . 0.801 0.027 0.0190 0.0010 . . . . . . . . . . 45 VAL CG2 . 0.936 0.045 0.0290 0.0020 . . . . . . . . . . 46 ALA CB . 1.143 0.063 0.0530 0.0020 . . . . . . . . . . 51 ILE CG2 . 0.954 0.090 0.0440 0.0035 . . . . . . . . . . 51 ILE CD1 . 0.738 0.023 0.0160 0.0010 . . . . . . . . . . 55 ILE CG2 . 0.738 0.063 0.0690 0.0020 . . . . . . . . . . 55 ILE CD1 . 0.450 0.018 0.0260 0.0015 . . . . . . . . . . 63 LEU CD1 . 0.603 0.158 0.0460 0.0040 . . . . . . . . . . 63 LEU CD2 . 0.828 0.167 0.0610 0.0040 . . . . . . . . . . 74 ALA CB . 1.080 0.104 0.0190 0.0030 . . . . . . . . . . 76 ILE CG2 . 1.008 0.140 0.0440 0.0045 . . . . . . . . . . 76 ILE CD1 . 0.873 0.090 0.0040 0.0030 . . . . . . . . . . 88 ILE CG2 . 0.621 0.036 0.0350 0.0010 . . . . . . . . . . 88 ILE CD1 . 0.810 0.018 0.0060 0.0005 . . . . . . . . . . 89 LEU CD1 . 0.702 0.027 0.0300 0.0015 . . . . . . . . . . 89 LEU CD2 . 0.846 0.085 0.0640 0.0025 . . . . . . . . . . 95 LEU CD1 . 0.423 0.032 0.0390 0.0010 . . . . . . . . . . 96 ILE CG2 . 0.918 0.072 0.0240 0.0020 . . . . . . . . . . 99 THR CG2 . 0.252 0.054 0.0030 0.0035 . . . . . . . . . . 105 THR CG2 . 0.873 0.041 0.0580 0.0020 . . . . . . . . . . 107 THR CG2 . 1.044 0.049 0.0560 0.0030 . . . . . . . . . . 109 ILE CG2 . 0.855 0.032 0.0360 0.0015 . . . . . . . . . . stop_ _Tau_s_value_units . save_