data_16307 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C resonance assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferric bis-histidine state ; _BMRB_accession_number 16307 _BMRB_flat_file_name bmr16307.str _Entry_type original _Submission_date 2009-05-19 _Accession_date 2009-05-19 _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 Pond Matthew P. . 2 Vuletich David A. . 3 Falzone Christopher J. . 4 Majumdar Ananya . . 5 Lecomte Juliette T.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 854 "13C chemical shifts" 537 "15N chemical shifts" 262 "T1 relaxation values" 99 "T2 relaxation values" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-25 update author 'Add cs, T1, T2 and NOE data' 2011-09-29 update BMRB 'Update ligand saveframes' 2009-11-25 update BMRB 'complete entry citation' 2009-07-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16306 'in complex with HEME B/C' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N, and (13)C resonance assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferric bis-histidine state' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888693 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pond Matthew P. . 2 Vuletich David A. . 3 Falzone Christopher J. . 4 Majumdar Ananya . . 5 Lecomte Juliette T.J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 211 _Page_last 214 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Truncated hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002: evidence for hexacoordination and covalent adduct formation in the ferric recombinant protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12033922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scott Nancy L. . 2 Falzone Christopher J. . 3 Vuletich David A. . 4 Zhao Jindong . . 5 Bryant Donald A. . 6 Lecomte Juliette T.J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 41 _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 6902 _Page_last 6910 _Year 2002 _Details . save_ save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Structural and dynamic repercussions of heme binding and heme-protein cross-linking in Synechococcus sp. PCC 7002 hemoglobin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17115702 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vuletich David A. . 2 Falzone Christopher J. . 3 Lecomte Juliette T.J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 45 _Journal_issue 47 _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 14075 _Page_last 14084 _Year 2006 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title 'Characterization of the heme-histidine cross-link in cyanobacterial hemoglobins from Synechocystis sp. PCC 6803 and Synechococcus sp. PCC 7002' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14727166 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vu 'B. Christie' . . 2 Vuletich David A. . 3 Kuriakose Syna A. . 4 Falzone Christopher J. . 5 Lecomte Juliette T.J. . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full . _Journal_volume 9 _Journal_issue 2 _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 183 _Page_last 194 _Year 2004 _Details . save_ save_citation_5 _Saveframe_category citation _Citation_full . _Citation_title 'Functional and structural characterization of the 2/2 hemoglobin from Synechococcus sp. PCC 7002' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20669934 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scott Nancy L. . 2 Xu Yu . . 3 Shen Gaozhong . . 4 Vuletich David A. . 5 Falzone Christopher J. . 6 Li Zhongkui . . 7 Ludwig Marcus . . 8 Pond Matthew P. . 9 Preimesberger Matthew R. . 10 Bryant Donald A. . 11 Lecomte Juliette T.J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 49 _Journal_issue 33 _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 7000 _Page_last 7011 _Year 2010 _Details . save_ save_entry_citation_6 _Saveframe_category citation _Citation_full . _Citation_title TBD _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 Pond Matthew P. . 2 Majumdar Ananya . . 3 Lecomte Juliette T.J. . stop_ _Journal_abbreviation 'Not known' _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 . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Truncated hemoglobin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $GlbN heme $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GlbN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GlbN _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; ASLYEKLGGAAAVDLAVEKF YGKVLADERVNRFFVNTDMA KQKQHQKDFMTYAFGGTDRF PGRSMRAAHQDLVENAGLTD VHFDAIAENLVLTLQELNVS QDLIDEVVTIVGSVQHRNDV LNR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 SER 3 4 LEU 4 5 TYR 5 6 GLU 6 7 LYS 7 8 LEU 8 9 GLY 9 10 GLY 10 11 ALA 11 12 ALA 12 13 ALA 13 14 VAL 14 15 ASP 15 16 LEU 16 17 ALA 17 18 VAL 18 19 GLU 19 20 LYS 20 21 PHE 21 22 TYR 22 23 GLY 23 24 LYS 24 25 VAL 25 26 LEU 26 27 ALA 27 28 ASP 28 29 GLU 29 30 ARG 30 31 VAL 31 32 ASN 32 33 ARG 33 34 PHE 34 35 PHE 35 36 VAL 36 37 ASN 37 38 THR 38 39 ASP 39 40 MET 40 41 ALA 41 42 LYS 42 43 GLN 43 44 LYS 44 45 GLN 45 46 HIS 46 47 GLN 47 48 LYS 48 49 ASP 49 50 PHE 50 51 MET 51 52 THR 52 53 TYR 53 54 ALA 54 55 PHE 55 56 GLY 56 57 GLY 57 58 THR 58 59 ASP 59 60 ARG 60 61 PHE 61 62 PRO 62 63 GLY 63 64 ARG 64 65 SER 65 66 MET 66 67 ARG 67 68 ALA 68 69 ALA 69 70 HIS 70 71 GLN 71 72 ASP 72 73 LEU 73 74 VAL 74 75 GLU 75 76 ASN 76 77 ALA 77 78 GLY 78 79 LEU 79 80 THR 80 81 ASP 81 82 VAL 82 83 HIS 83 84 PHE 84 85 ASP 85 86 ALA 86 87 ILE 87 88 ALA 88 89 GLU 89 90 ASN 90 91 LEU 91 92 VAL 92 93 LEU 93 94 THR 94 95 LEU 95 96 GLN 96 97 GLU 97 98 LEU 98 99 ASN 99 100 VAL 100 101 SER 101 102 GLN 102 103 ASP 103 104 LEU 104 105 ILE 105 106 ASP 106 107 GLU 107 108 VAL 108 109 VAL 109 110 THR 110 111 ILE 111 112 VAL 112 113 GLY 113 114 SER 114 115 VAL 115 116 GLN 116 117 HIS 117 118 ARG 118 119 ASN 119 120 ASP 120 121 VAL 121 122 LEU 122 123 ASN 123 124 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 16306 GlbN 100.00 123 100.00 100.00 7.60e-83 BMRB 17947 GlbN 100.00 123 100.00 100.00 7.60e-83 BMRB 18422 GlbN 100.00 123 100.00 100.00 7.60e-83 BMRB 18423 GlbN 100.00 123 100.00 100.00 7.60e-83 BMRB 18424 GlbN 100.00 123 100.00 100.00 7.60e-83 PDB 2KSC "Solution Structure Of Synechococcus Sp. Pcc 7002 Hemoglobin" 100.00 123 100.00 100.00 7.60e-83 PDB 4L2M "Crystal Structure Of The 2/2 Hemoglobin From Synechococcus Sp. Pcc 7002 In The Cyanomet State And With Covalently Attached Heme" 100.00 123 100.00 100.00 7.60e-83 PDB 4MAX "Crystal Structure Of Synechococcus Sp. Pcc 7002 Globin At Cryogenic Temperature With Heme Modification" 100.00 123 100.00 100.00 7.60e-83 GB AAL79195 "cyanoglobin [Synechococcus sp. PCC 7002]" 100.00 124 100.00 100.00 5.48e-83 GB ACA99611 "cyanoglobin [Synechococcus sp. PCC 7002]" 100.00 124 100.00 100.00 5.48e-83 REF WP_012307234 "cyanoglobin [Synechococcus sp. PCC 7002]" 100.00 124 100.00 100.00 5.48e-83 REF WP_030006991 "group 1 hemoglobin GlbN [Synechococcus sp. NKBG042902]" 100.00 124 99.19 100.00 2.39e-82 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 26 09:06:27 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $GlbN cyanobacteria 32049 Bacteria Cyanobacteria Chroococcales synechococcus glbN 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 $GlbN 'recombinant technology' . Escherichia coli BL21(DE3) pET3c 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlbN . mM 1 2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlbN . mM 1 2 [U-15N] H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlbN . mM 0.6 1.4 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlbN . mM 1 2 'natural abundance' D2O 100 % . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'v.3.0 Rev 2007.068.09.07' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version v3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version v1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version v2.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCC(CO)NH' _Sample_label $sample_3 save_ save_3D_(H)CCC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCC(CO)NH' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_NOE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $sample_2 save_ save_2D_15N_R1_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R1' _Sample_label $sample_2 save_ save_2D_15N_R2_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R2' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 12 mM pH 6.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 12 mM pH 7.2 . pH pressure 1 . atm temperature 298 . K 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCO' '3D 1H-13C NOESY' '3D HCCC(CO)NH' '3D (H)CCC(CO)NH' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_4 $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein _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 3 2 SER HA H 4.6 0.01 1 2 3 2 SER HB2 H 4.28 0.01 2 3 3 2 SER HB3 H 3.99 0.01 2 4 3 2 SER C C 174.7 0.3 1 5 3 2 SER CA C 57.4 0.3 1 6 3 2 SER CB C 65.7 0.3 1 7 4 3 LEU H H 8.78 0.01 1 8 4 3 LEU HA H 3.68 0.01 1 9 4 3 LEU HB2 H 1.55 0.01 2 10 4 3 LEU HB3 H 1.46 0.01 2 11 4 3 LEU HD1 H 0.68 0.01 2 12 4 3 LEU HD2 H 0.54 0.01 2 13 4 3 LEU HG H 1.3 0.01 1 14 4 3 LEU C C 177.3 0.3 1 15 4 3 LEU CA C 58.6 0.3 1 16 4 3 LEU CB C 42.7 0.3 1 17 4 3 LEU CD1 C 25.7 0.3 2 18 4 3 LEU CD2 C 24.6 0.3 2 19 4 3 LEU CG C 26.5 0.3 1 20 4 3 LEU N N 123.0 0.1 1 21 5 4 TYR H H 7.43 0.01 1 22 5 4 TYR HA H 3.75 0.01 1 23 5 4 TYR HB2 H 2.96 0.01 2 24 5 4 TYR HB3 H 2.86 0.01 2 25 5 4 TYR HD1 H 6.97 0.01 3 26 5 4 TYR HD2 H 6.97 0.01 3 27 5 4 TYR HE1 H 6.89 0.01 3 28 5 4 TYR HE2 H 6.89 0.01 3 29 5 4 TYR C C 178.4 0.3 1 30 5 4 TYR CA C 60.8 0.3 1 31 5 4 TYR CB C 38.3 0.3 1 32 5 4 TYR CD1 C 132.6 0.3 3 33 5 4 TYR CD2 C 132.6 0.3 3 34 5 4 TYR CE1 C 118.2 0.3 3 35 5 4 TYR CE2 C 118.2 0.3 3 36 5 4 TYR N N 114.8 0.1 1 37 6 5 GLU H H 7.64 0.01 1 38 6 5 GLU HA H 4.01 0.01 1 39 6 5 GLU HB2 H 2.17 0.01 2 40 6 5 GLU HB3 H 2.07 0.01 2 41 6 5 GLU HG2 H 2.3 0.01 2 42 6 5 GLU HG3 H 2.3 0.01 2 43 6 5 GLU C C 179.2 0.3 1 44 6 5 GLU CA C 59.1 0.3 1 45 6 5 GLU CB C 30.1 0.3 1 46 6 5 GLU CG C 37.1 0.3 1 47 6 5 GLU N N 119.3 0.1 1 48 7 6 LYS H H 8.05 0.01 1 49 7 6 LYS HA H 4.02 0.01 1 50 7 6 LYS HB2 H 1.59 0.01 2 51 7 6 LYS HB3 H 1.59 0.01 2 52 7 6 LYS HE2 H 2.96 0.01 2 53 7 6 LYS HE3 H 2.96 0.01 2 54 7 6 LYS C C 178.0 0.3 1 55 7 6 LYS CA C 58.9 0.3 1 56 7 6 LYS CB C 33.1 0.3 1 57 7 6 LYS CD C 30.0 0.3 1 58 7 6 LYS CE C 42.1 0.3 1 59 7 6 LYS CG C 26.2 0.3 1 60 7 6 LYS N N 117.7 0.1 1 61 8 7 LEU H H 7.68 0.01 1 62 8 7 LEU HA H 4.31 0.01 1 63 8 7 LEU HB2 H 1.51 0.01 2 64 8 7 LEU HB3 H 1.35 0.01 2 65 8 7 LEU HD1 H 0.58 0.01 2 66 8 7 LEU HD2 H 0.7 0.01 2 67 8 7 LEU HG H 1.34 0.01 1 68 8 7 LEU C C 176.8 0.3 1 69 8 7 LEU CA C 54.9 0.3 1 70 8 7 LEU CB C 42.1 0.3 1 71 8 7 LEU CD1 C 26.2 0.3 2 72 8 7 LEU CD2 C 23.2 0.3 2 73 8 7 LEU CG C 27.5 0.3 1 74 8 7 LEU N N 113.8 0.1 1 75 9 8 GLY H H 7.3 0.01 1 76 9 8 GLY HA2 H 3.8 0.01 1 77 9 8 GLY HA3 H 4.27 0.01 1 78 9 8 GLY C C 175.3 0.3 1 79 9 8 GLY CA C 46.0 0.3 1 80 9 8 GLY N N 104.8 0.1 1 81 10 9 GLY H H 8.31 0.01 1 82 10 9 GLY HA2 H 3.59 0.01 1 83 10 9 GLY HA3 H 4.56 0.01 1 84 10 9 GLY C C 173.4 0.3 1 85 10 9 GLY CA C 44.1 0.3 1 86 10 9 GLY N N 108.9 0.1 1 87 11 10 ALA H H 8.54 0.01 1 88 11 10 ALA HA H 4 0.01 1 89 11 10 ALA HB H 1.51 0.01 1 90 11 10 ALA C C 179.1 0.3 1 91 11 10 ALA CA C 56.1 0.3 1 92 11 10 ALA CB C 18.6 0.3 1 93 11 10 ALA N N 121.3 0.1 1 94 12 11 ALA H H 8.47 0.01 1 95 12 11 ALA HA H 4.21 0.01 1 96 12 11 ALA HB H 1.45 0.01 1 97 12 11 ALA C C 180.5 0.3 1 98 12 11 ALA CA C 55.4 0.3 1 99 12 11 ALA CB C 17.7 0.3 1 100 12 11 ALA N N 119.6 0.1 1 101 13 12 ALA H H 7.65 0.01 1 102 13 12 ALA HA H 4.14 0.01 1 103 13 12 ALA HB H 1.37 0.01 1 104 13 12 ALA C C 180.5 0.3 1 105 13 12 ALA CA C 54.9 0.3 1 106 13 12 ALA CB C 19.0 0.3 1 107 13 12 ALA N N 121.6 0.1 1 108 14 13 VAL H H 7.86 0.01 1 109 14 13 VAL HA H 3.42 0.01 1 110 14 13 VAL HB H 2.07 0.01 1 111 14 13 VAL HG1 H 0.81 0.01 1 112 14 13 VAL HG2 H 0.57 0.01 1 113 14 13 VAL C C 177.3 0.3 1 114 14 13 VAL CA C 67.0 0.3 1 115 14 13 VAL CB C 31.6 0.3 1 116 14 13 VAL CG1 C 21.5 0.3 1 117 14 13 VAL CG2 C 24.4 0.3 1 118 14 13 VAL N N 118.9 0.1 1 119 15 14 ASP H H 8.42 0.01 1 120 15 14 ASP HA H 4.45 0.01 1 121 15 14 ASP HB2 H 2.8 0.01 2 122 15 14 ASP HB3 H 2.76 0.01 2 123 15 14 ASP C C 179.4 0.3 1 124 15 14 ASP CA C 58.1 0.3 1 125 15 14 ASP CB C 40.2 0.3 1 126 15 14 ASP N N 119.2 0.1 1 127 16 15 LEU H H 7.86 0.01 1 128 16 15 LEU HA H 4.3 0.01 1 129 16 15 LEU HB2 H 1.81 0.01 2 130 16 15 LEU HB3 H 1.81 0.01 2 131 16 15 LEU HD1 H 1.03 0.01 2 132 16 15 LEU HD2 H 0.99 0.01 2 133 16 15 LEU HG H 1.71 0.01 1 134 16 15 LEU C C 179.0 0.3 1 135 16 15 LEU CA C 58.1 0.3 1 136 16 15 LEU CB C 42.4 0.3 1 137 16 15 LEU CD1 C 24.4 0.3 2 138 16 15 LEU CD2 C 24.9 0.3 2 139 16 15 LEU CG C 27.4 0.3 1 140 16 15 LEU N N 120.5 0.1 1 141 17 16 ALA H H 8.18 0.01 1 142 17 16 ALA HA H 4.03 0.01 1 143 17 16 ALA HB H 1.46 0.01 1 144 17 16 ALA C C 179.6 0.3 1 145 17 16 ALA CA C 55.8 0.3 1 146 17 16 ALA CB C 18.1 0.3 1 147 17 16 ALA N N 122.1 0.1 1 148 18 17 VAL H H 9.17 0.01 1 149 18 17 VAL HA H 3.91 0.01 1 150 18 17 VAL HB H 2.51 0.01 1 151 18 17 VAL HG1 H 1.38 0.01 1 152 18 17 VAL HG2 H 1.38 0.01 1 153 18 17 VAL C C 178.0 0.3 1 154 18 17 VAL CA C 68.2 0.3 1 155 18 17 VAL CB C 31.9 0.3 1 156 18 17 VAL CG1 C 22.4 0.3 1 157 18 17 VAL CG2 C 24.7 0.3 1 158 18 17 VAL N N 118.5 0.1 1 159 19 18 GLU H H 8.41 0.01 1 160 19 18 GLU HA H 4.25 0.01 1 161 19 18 GLU HB2 H 2.43 0.01 2 162 19 18 GLU HB3 H 2.38 0.01 2 163 19 18 GLU HG2 H 2.56 0.01 2 164 19 18 GLU HG3 H 2.56 0.01 2 165 19 18 GLU C C 180.1 0.3 1 166 19 18 GLU CA C 60.5 0.3 1 167 19 18 GLU CB C 29.9 0.3 1 168 19 18 GLU CG C 36.0 0.3 1 169 19 18 GLU N N 119.9 0.1 1 170 20 19 LYS H H 8.54 0.01 1 171 20 19 LYS HA H 4.31 0.01 1 172 20 19 LYS HB2 H 2.21 0.01 2 173 20 19 LYS HB3 H 1.97 0.01 2 174 20 19 LYS HD2 H 1.74 0.01 2 175 20 19 LYS HD3 H 1.74 0.01 2 176 20 19 LYS HE2 H 3.06 0.01 2 177 20 19 LYS HE3 H 3.06 0.01 2 178 20 19 LYS HG2 H 1.74 0.01 2 179 20 19 LYS HG3 H 1.74 0.01 2 180 20 19 LYS C C 179.2 0.3 1 181 20 19 LYS CA C 59.3 0.3 1 182 20 19 LYS CB C 32.6 0.3 1 183 20 19 LYS CD C 29.3 0.3 1 184 20 19 LYS CE C 41.3 0.3 1 185 20 19 LYS CG C 24.3 0.3 1 186 20 19 LYS N N 120.2 0.1 1 187 21 20 PHE H H 9.06 0.01 1 188 21 20 PHE HA H 4.87 0.01 1 189 21 20 PHE HB2 H 3.62 0.01 1 190 21 20 PHE HB3 H 3.73 0.01 1 191 21 20 PHE HD1 H 7.39 0.01 3 192 21 20 PHE HD2 H 7.39 0.01 3 193 21 20 PHE HE1 H 7.83 0.01 3 194 21 20 PHE HE2 H 7.83 0.01 3 195 21 20 PHE HZ H 6.72 0.01 1 196 21 20 PHE C C 177.5 0.3 1 197 21 20 PHE CA C 58.2 0.3 1 198 21 20 PHE CB C 40.2 0.3 1 199 21 20 PHE CD1 C 130.9 0.3 3 200 21 20 PHE CD2 C 130.9 0.3 3 201 21 20 PHE CE1 C 132.3 0.3 3 202 21 20 PHE CE2 C 132.3 0.3 3 203 21 20 PHE CZ C 130.1 0.3 1 204 21 20 PHE N N 122.4 0.1 1 205 22 21 TYR H H 9.64 0.01 1 206 22 21 TYR HA H 4.44 0.01 1 207 22 21 TYR HB2 H 3.55 0.01 2 208 22 21 TYR HB3 H 3.81 0.01 2 209 22 21 TYR HD1 H 7.57 0.01 3 210 22 21 TYR HD2 H 7.57 0.01 3 211 22 21 TYR HE1 H 7.05 0.01 3 212 22 21 TYR HE2 H 7.05 0.01 3 213 22 21 TYR C C 177.6 0.3 1 214 22 21 TYR CA C 61.1 0.3 1 215 22 21 TYR CB C 38.0 0.3 1 216 22 21 TYR CD1 C 134.6 0.3 3 217 22 21 TYR CD2 C 134.6 0.3 3 218 22 21 TYR CE1 C 118.4 0.3 3 219 22 21 TYR CE2 C 118.4 0.3 3 220 22 21 TYR N N 119.9 0.1 1 221 23 22 GLY H H 8.16 0.01 1 222 23 22 GLY HA2 H 3.48 0.01 1 223 23 22 GLY HA3 H 3.99 0.01 1 224 23 22 GLY C C 176.7 0.3 1 225 23 22 GLY CA C 47.0 0.3 1 226 23 22 GLY N N 107.3 0.1 1 227 24 23 LYS H H 8.14 0.01 1 228 24 23 LYS HA H 4.07 0.01 1 229 24 23 LYS HB2 H 2.04 0.01 2 230 24 23 LYS HB3 H 2.04 0.01 2 231 24 23 LYS HD2 H 1.84 0.05 2 232 24 23 LYS HD3 H 1.84 0.05 2 233 24 23 LYS HE2 H 2.77 0.01 2 234 24 23 LYS HE3 H 2.77 0.01 2 235 24 23 LYS HG2 H 1.54 0.01 2 236 24 23 LYS HG3 H 1.76 0.01 2 237 24 23 LYS C C 179.6 0.3 1 238 24 23 LYS CA C 60.5 0.3 1 239 24 23 LYS CB C 32.8 0.3 1 240 24 23 LYS CD C 29.5 0.3 1 241 24 23 LYS CE C 42.5 0.3 1 242 24 23 LYS CG C 26.4 0.3 1 243 24 23 LYS N N 122.3 0.1 1 244 25 24 VAL H H 8.03 0.01 1 245 25 24 VAL HA H 3.29 0.01 1 246 25 24 VAL HB H 2.05 0.01 1 247 25 24 VAL HG1 H 0.56 0.01 1 248 25 24 VAL HG2 H 0.66 0.01 1 249 25 24 VAL C C 177.3 0.3 1 250 25 24 VAL CA C 67.2 0.3 1 251 25 24 VAL CB C 31.4 0.3 1 252 25 24 VAL CG1 C 22.2 0.3 1 253 25 24 VAL CG2 C 25.5 0.3 1 254 25 24 VAL N N 119.2 0.1 1 255 26 25 LEU H H 7.58 0.01 1 256 26 25 LEU HA H 4.05 0.01 1 257 26 25 LEU HB2 H 1.56 0.01 2 258 26 25 LEU HB3 H 1.5 0.01 2 259 26 25 LEU HD1 H 0.99 0.01 2 260 26 25 LEU HD2 H 0.95 0.01 2 261 26 25 LEU HG H 1.62 0.01 1 262 26 25 LEU C C 178.3 0.3 1 263 26 25 LEU CA C 57.1 0.3 1 264 26 25 LEU CB C 42.2 0.3 1 265 26 25 LEU CD1 C 24.5 0.3 2 266 26 25 LEU CD2 C 24.5 0.3 2 267 26 25 LEU CG C 27.0 0.3 1 268 26 25 LEU N N 117.2 0.1 1 269 27 26 ALA H H 7.12 0.01 1 270 27 26 ALA HA H 4.36 0.01 1 271 27 26 ALA HB H 1.44 0.01 1 272 27 26 ALA C C 176.5 0.3 1 273 27 26 ALA CA C 51.8 0.3 1 274 27 26 ALA CB C 19.6 0.3 1 275 27 26 ALA N N 118.6 0.1 1 276 28 27 ASP H H 7.35 0.01 1 277 28 27 ASP HA H 4.56 0.01 1 278 28 27 ASP HB2 H 2.68 0.01 1 279 28 27 ASP HB3 H 3.12 0.01 1 280 28 27 ASP C C 176.5 0.3 1 281 28 27 ASP CA C 53.6 0.3 1 282 28 27 ASP CB C 40.9 0.3 1 283 28 27 ASP N N 119.7 0.1 1 284 29 28 GLU H H 9.01 0.01 1 285 29 28 GLU HA H 4.1 0.01 1 286 29 28 GLU HB2 H 2.12 0.01 2 287 29 28 GLU HB3 H 2.01 0.01 2 288 29 28 GLU HG2 H 2.3 0.01 2 289 29 28 GLU HG3 H 2.3 0.01 2 290 29 28 GLU C C 177.5 0.3 1 291 29 28 GLU CA C 58.1 0.3 1 292 29 28 GLU CB C 29.5 0.3 1 293 29 28 GLU CG C 36.4 0.3 1 294 29 28 GLU N N 128.3 0.1 1 295 30 29 ARG H H 8.68 0.01 1 296 30 29 ARG HA H 4.04 0.01 1 297 30 29 ARG HB2 H 1.69 0.01 2 298 30 29 ARG HB3 H 1.46 0.01 2 299 30 29 ARG HD2 H 3.26 0.01 2 300 30 29 ARG HD3 H 2.77 0.01 2 301 30 29 ARG HE H 8.26 0.01 1 302 30 29 ARG HG2 H 1.69 0.01 2 303 30 29 ARG HG3 H 1.69 0.01 2 304 30 29 ARG C C 178.3 0.3 1 305 30 29 ARG CA C 58.7 0.3 1 306 30 29 ARG CB C 31.4 0.3 1 307 30 29 ARG CD C 43.4 0.3 1 308 30 29 ARG CG C 25.6 0.3 1 309 30 29 ARG N N 117.5 0.1 1 310 30 29 ARG NE N 82.6 0.1 1 311 31 30 VAL H H 7.11 0.01 1 312 31 30 VAL HA H 4.49 0.01 1 313 31 30 VAL HB H 1.74 0.01 1 314 31 30 VAL HG1 H 0.51 0.01 2 315 31 30 VAL HG2 H 0.57 0.01 2 316 31 30 VAL C C 175.5 0.3 1 317 31 30 VAL CA C 60.0 0.3 1 318 31 30 VAL CB C 35.7 0.3 1 319 31 30 VAL CG1 C 23.6 0.3 2 320 31 30 VAL CG2 C 19.6 0.3 2 321 31 30 VAL N N 104.0 0.1 1 322 32 31 ASN H H 8.77 0.01 1 323 32 31 ASN HA H 4.1 0.01 1 324 32 31 ASN HB2 H 3.28 0.01 2 325 32 31 ASN HB3 H 2.99 0.01 2 326 32 31 ASN HD21 H 7.17 0.01 2 327 32 31 ASN HD22 H 6.68 0.01 2 328 32 31 ASN C C 178.9 0.3 1 329 32 31 ASN CA C 56.8 0.3 1 330 32 31 ASN CB C 36.4 0.3 1 331 32 31 ASN N N 122.9 0.1 1 332 32 31 ASN ND2 N 107.2 0.1 1 333 33 32 ARG H H 8.12 0.01 1 334 33 32 ARG HA H 3.96 0.01 1 335 33 32 ARG HB2 H 1.44 0.01 2 336 33 32 ARG HB3 H 1.38 0.01 2 337 33 32 ARG HD2 H 2.67 0.01 2 338 33 32 ARG HD3 H 2.55 0.01 2 339 33 32 ARG HE H 6.93 0.01 1 340 33 32 ARG HG2 H 0.68 0.01 2 341 33 32 ARG HG3 H 0.15 0.01 2 342 33 32 ARG C C 177.4 0.3 1 343 33 32 ARG CA C 58.0 0.3 1 344 33 32 ARG CB C 28.2 0.3 1 345 33 32 ARG CD C 42.8 0.3 1 346 33 32 ARG CG C 25.7 0.3 1 347 33 32 ARG N N 120.4 0.1 1 348 33 32 ARG NE N 84.8 0.1 1 349 34 33 PHE H H 7.13 0.01 1 350 34 33 PHE HA H 3.5 0.01 1 351 34 33 PHE HB2 H 1.42 0.01 2 352 34 33 PHE HB3 H 1.3 0.01 2 353 34 33 PHE HD1 H 6.35 0.01 3 354 34 33 PHE HD2 H 6.35 0.01 3 355 34 33 PHE HE1 H 6.11 0.01 3 356 34 33 PHE HE2 H 6.11 0.01 3 357 34 33 PHE HZ H 5.74 0.01 1 358 34 33 PHE C C 174.9 0.3 1 359 34 33 PHE CA C 60.1 0.3 1 360 34 33 PHE CB C 37.8 0.3 1 361 34 33 PHE CD1 C 130.0 0.3 3 362 34 33 PHE CD2 C 130.0 0.3 3 363 34 33 PHE CE1 C 130.6 0.3 3 364 34 33 PHE CE2 C 130.6 0.3 3 365 34 33 PHE CZ C 129.2 0.3 1 366 34 33 PHE N N 116.2 0.1 1 367 35 34 PHE H H 7.42 0.01 1 368 35 34 PHE HA H 4.89 0.01 1 369 35 34 PHE HB2 H 2.72 0.01 1 370 35 34 PHE HB3 H 3.92 0.01 1 371 35 34 PHE HD1 H 7.84 0.01 3 372 35 34 PHE HD2 H 7.84 0.01 3 373 35 34 PHE HE1 H 8.76 0.01 3 374 35 34 PHE HE2 H 8.76 0.01 3 375 35 34 PHE HZ H 6.97 0.01 1 376 35 34 PHE C C 176.4 0.3 1 377 35 34 PHE CA C 58.7 0.3 1 378 35 34 PHE CB C 41.9 0.3 1 379 35 34 PHE CD1 C 133.5 0.3 3 380 35 34 PHE CD2 C 133.5 0.3 3 381 35 34 PHE CE1 C 132.0 0.3 3 382 35 34 PHE CE2 C 132.0 0.3 3 383 35 34 PHE CZ C 130.0 0.3 1 384 35 34 PHE N N 113.4 0.1 1 385 36 35 VAL H H 7.28 0.01 1 386 36 35 VAL HA H 4 0.01 1 387 36 35 VAL HB H 2.09 0.01 1 388 36 35 VAL HG1 H 0.95 0.01 2 389 36 35 VAL HG2 H 0.9 0.01 2 390 36 35 VAL C C 175.7 0.3 1 391 36 35 VAL CA C 65.1 0.3 1 392 36 35 VAL CB C 31.9 0.3 1 393 36 35 VAL CG1 C 20.4 0.3 2 394 36 35 VAL CG2 C 20.4 0.3 2 395 36 35 VAL N N 117.5 0.1 1 396 37 36 ASN H H 8.43 0.01 1 397 37 36 ASN HA H 5.02 0.01 1 398 37 36 ASN HB2 H 2.64 0.01 1 399 37 36 ASN HB3 H 3.02 0.01 1 400 37 36 ASN HD21 H 7.56 0.01 1 401 37 36 ASN HD22 H 6.83 0.01 1 402 37 36 ASN C C 174.6 0.3 1 403 37 36 ASN CA C 53.3 0.3 1 404 37 36 ASN CB C 38.9 0.3 1 405 37 36 ASN N N 117.8 0.1 1 406 37 36 ASN ND2 N 114.1 0.1 1 407 38 37 THR H H 8 0.01 1 408 38 37 THR HA H 4.65 0.01 1 409 38 37 THR HB H 4.71 0.01 1 410 38 37 THR HG2 H 2 0.01 1 411 38 37 THR C C 174.4 0.3 1 412 38 37 THR CA C 62.4 0.3 1 413 38 37 THR CB C 70.8 0.3 1 414 38 37 THR CG2 C 23.1 0.3 1 415 38 37 THR N N 117.5 0.1 1 416 39 38 ASP H H 9.06 0.01 1 417 39 38 ASP HA H 4.7 0.01 1 418 39 38 ASP HB2 H 2.87 0.01 2 419 39 38 ASP HB3 H 3.09 0.01 2 420 39 38 ASP C C 176.8 0.3 1 421 39 38 ASP CA C 54.9 0.3 1 422 39 38 ASP CB C 42.2 0.3 1 423 39 38 ASP N N 127.1 0.1 1 424 40 39 MET H H 9.02 0.01 1 425 40 39 MET HA H 4.4 0.01 1 426 40 39 MET HB2 H 2.47 0.01 2 427 40 39 MET HB3 H 2.32 0.01 2 428 40 39 MET HG2 H 2.63 0.01 2 429 40 39 MET HG3 H 2.82 0.01 2 430 40 39 MET C C 178.0 0.3 1 431 40 39 MET CA C 60.5 0.3 1 432 40 39 MET CB C 33.2 0.3 1 433 40 39 MET CG C 31.6 0.3 1 434 40 39 MET N N 122.7 0.1 1 435 41 40 ALA H H 8.73 0.01 1 436 41 40 ALA HA H 4.32 0.01 1 437 41 40 ALA HB H 1.66 0.01 1 438 41 40 ALA C C 181.7 0.3 1 439 41 40 ALA CA C 56.1 0.3 1 440 41 40 ALA CB C 18.0 0.3 1 441 41 40 ALA N N 121.1 0.1 1 442 42 41 LYS H H 8.35 0.01 1 443 42 41 LYS HA H 4.71 0.01 1 444 42 41 LYS HB2 H 2.35 0.01 2 445 42 41 LYS HB3 H 2.4 0.01 2 446 42 41 LYS HE2 H 2.88 0.01 2 447 42 41 LYS HE3 H 2.88 0.01 2 448 42 41 LYS HG2 H 1.81 0.01 4 449 42 41 LYS HG3 H 1.92 0.01 4 450 42 41 LYS C C 181.0 0.3 1 451 42 41 LYS CA C 59.8 0.3 1 452 42 41 LYS CB C 33.1 0.3 1 453 42 41 LYS CD C 29.4 0.3 1 454 42 41 LYS CE C 42.2 0.3 1 455 42 41 LYS CG C 26.2 0.3 1 456 42 41 LYS N N 120.8 0.1 1 457 43 42 GLN H H 9.31 0.01 1 458 43 42 GLN HA H 5.87 0.01 1 459 43 42 GLN HB2 H 3.17 0.01 1 460 43 42 GLN HB3 H 3.31 0.01 1 461 43 42 GLN HE21 H 7.7 0.01 2 462 43 42 GLN HE22 H 6.72 0.01 2 463 43 42 GLN HG2 H 3.02 0.01 2 464 43 42 GLN HG3 H 3.39 0.01 2 465 43 42 GLN C C 179.8 0.3 1 466 43 42 GLN CA C 62.2 0.3 1 467 43 42 GLN CB C 30.7 0.3 1 468 43 42 GLN CG C 37.0 0.3 1 469 43 42 GLN N N 122.9 0.1 1 470 43 42 GLN NE2 N 111.3 0.1 1 471 44 43 LYS H H 9.02 0.01 1 472 44 43 LYS HA H 4.5 0.01 1 473 44 43 LYS HB2 H 2.05 0.01 2 474 44 43 LYS HB3 H 2.11 0.01 2 475 44 43 LYS HD2 H 1.65 0.01 2 476 44 43 LYS HD3 H 1.6 0.01 2 477 44 43 LYS HE2 H 2.56 0.01 2 478 44 43 LYS HE3 H 2.46 0.01 2 479 44 43 LYS HG2 H 1.43 0.01 2 480 44 43 LYS HG3 H 1.1 0.01 2 481 44 43 LYS C C 179.3 0.3 1 482 44 43 LYS CA C 62.3 0.3 1 483 44 43 LYS CB C 32.6 0.3 1 484 44 43 LYS CD C 30.0 0.3 1 485 44 43 LYS CE C 42.1 0.3 1 486 44 43 LYS CG C 27.5 0.3 1 487 44 43 LYS N N 119.9 0.1 1 488 45 44 GLN H H 8.84 0.01 1 489 45 44 GLN HA H 4.55 0.01 1 490 45 44 GLN HB2 H 2.72 0.05 2 491 45 44 GLN HB3 H 2.72 0.05 2 492 45 44 GLN HE21 H 7.99 0.01 2 493 45 44 GLN HE22 H 6.93 0.01 2 494 45 44 GLN HG2 H 2.64 0.01 2 495 45 44 GLN HG3 H 2.64 0.01 2 496 45 44 GLN C C 179.0 0.3 1 497 45 44 GLN CA C 59.3 0.3 1 498 45 44 GLN CB C 28.8 0.3 1 499 45 44 GLN CG C 33.8 0.3 1 500 45 44 GLN N N 119.3 0.1 1 501 45 44 GLN NE2 N 116.8 0.1 1 502 46 45 HIS H H 10.67 0.01 1 503 46 45 HIS HA H 7.99 0.01 1 504 46 45 HIS HB2 H 10.81 0.01 1 505 46 45 HIS HB3 H 9.23 0.01 1 506 46 45 HIS HD1 H 12.93 0.01 1 507 46 45 HIS C C 180.8 0.3 1 508 46 45 HIS CA C 82.1 0.3 1 509 46 45 HIS CB C 25.3 0.3 1 510 46 45 HIS N N 122.1 0.1 1 511 46 45 HIS ND1 N 142.6 0.1 1 512 47 46 GLN H H 10.55 0.01 1 513 47 46 GLN HA H 6.99 0.01 1 514 47 46 GLN HB2 H 3.35 0.01 2 515 47 46 GLN HB3 H 2.85 0.01 2 516 47 46 GLN HE21 H 8.8 0.01 2 517 47 46 GLN HE22 H 6.25 0.01 2 518 47 46 GLN HG2 H 2.68 0.01 2 519 47 46 GLN HG3 H 1.81 0.01 2 520 47 46 GLN C C 180.0 0.3 1 521 47 46 GLN CA C 58.7 0.3 1 522 47 46 GLN CB C 29.5 0.3 1 523 47 46 GLN CG C 34.5 0.3 1 524 47 46 GLN N N 124.6 0.1 1 525 47 46 GLN NE2 N 112.2 0.1 1 526 48 47 LYS H H 9.72 0.01 1 527 48 47 LYS HA H 4.49 0.01 1 528 48 47 LYS HB2 H 2.34 0.01 1 529 48 47 LYS HB3 H 2.65 0.01 1 530 48 47 LYS HD2 H 1.94 0.05 2 531 48 47 LYS HD3 H 1.89 0.05 2 532 48 47 LYS HE2 H 3.11 0.01 2 533 48 47 LYS HE3 H 2.96 0.01 2 534 48 47 LYS HG2 H 1.7 0.01 2 535 48 47 LYS HG3 H 1.37 0.01 2 536 48 47 LYS C C 179.9 0.3 1 537 48 47 LYS CA C 61.3 0.3 1 538 48 47 LYS CB C 33.1 0.3 1 539 48 47 LYS CD C 30.2 0.3 1 540 48 47 LYS CE C 42.6 0.3 1 541 48 47 LYS CG C 25.8 0.3 1 542 48 47 LYS N N 124.2 0.1 1 543 49 48 ASP H H 10.07 0.01 1 544 49 48 ASP HA H 4.36 0.01 1 545 49 48 ASP HB2 H 3.04 0.01 2 546 49 48 ASP HB3 H 1.13 0.01 2 547 49 48 ASP C C 177.7 0.3 1 548 49 48 ASP CA C 58.7 0.3 1 549 49 48 ASP CB C 39.6 0.3 1 550 49 48 ASP N N 125.8 0.1 1 551 50 49 PHE H H 10.23 0.01 1 552 50 49 PHE HA H 3.2 0.01 1 553 50 49 PHE HB2 H 3.73 0.01 2 554 50 49 PHE HB3 H 4.26 0.01 2 555 50 49 PHE HD1 H 5.29 0.01 3 556 50 49 PHE HD2 H 5.29 0.01 3 557 50 49 PHE HE1 H 5.54 0.01 3 558 50 49 PHE HE2 H 5.54 0.01 3 559 50 49 PHE HZ H 5.91 0.01 1 560 50 49 PHE C C 177.1 0.3 1 561 50 49 PHE CA C 62.5 0.3 1 562 50 49 PHE CB C 40.1 0.3 1 563 50 49 PHE CD1 C 131.4 0.3 3 564 50 49 PHE CD2 C 131.4 0.3 3 565 50 49 PHE CE1 C 129.9 0.3 3 566 50 49 PHE CE2 C 129.9 0.3 3 567 50 49 PHE CZ C 128.2 0.3 1 568 50 49 PHE N N 121.9 0.1 1 569 51 50 MET H H 8.95 0.01 1 570 51 50 MET HA H 3.87 0.01 1 571 51 50 MET HB2 H 2.67 0.01 2 572 51 50 MET HB3 H 2.5 0.01 2 573 51 50 MET HE H 2.07 0.01 1 574 51 50 MET HG2 H 2.85 0.01 2 575 51 50 MET HG3 H 2.5 0.01 2 576 51 50 MET C C 176.8 0.3 1 577 51 50 MET CA C 60.6 0.3 1 578 51 50 MET CB C 34.4 0.3 1 579 51 50 MET CE C 16.7 0.3 1 580 51 50 MET CG C 32.1 0.3 1 581 51 50 MET N N 118.4 0.1 1 582 52 51 THR H H 8.92 0.01 1 583 52 51 THR HA H 3.78 0.01 1 584 52 51 THR HB H 4.63 0.01 1 585 52 51 THR HG2 H 1.34 0.01 1 586 52 51 THR C C 177.0 0.3 1 587 52 51 THR CA C 67.7 0.3 1 588 52 51 THR CB C 68.7 0.3 1 589 52 51 THR CG2 C 21.2 0.3 1 590 52 51 THR N N 116.7 0.1 1 591 53 52 TYR H H 8.13 0.01 1 592 53 52 TYR HA H 3.37 0.01 1 593 53 52 TYR HB2 H 2.07 0.01 1 594 53 52 TYR HB3 H 2.64 0.01 1 595 53 52 TYR HD1 H 6.33 0.01 3 596 53 52 TYR HD2 H 6.33 0.01 3 597 53 52 TYR HE1 H 6.57 0.01 3 598 53 52 TYR HE2 H 6.57 0.01 3 599 53 52 TYR C C 176.8 0.3 1 600 53 52 TYR CA C 61.9 0.3 1 601 53 52 TYR CB C 38.9 0.3 1 602 53 52 TYR CD1 C 133.2 0.3 3 603 53 52 TYR CD2 C 133.2 0.3 3 604 53 52 TYR CE1 C 118.1 0.3 3 605 53 52 TYR CE2 C 118.1 0.3 3 606 53 52 TYR N N 124.3 0.1 1 607 54 53 ALA H H 8.29 0.01 1 608 54 53 ALA HA H 3.48 0.01 1 609 54 53 ALA HB H 1 0.01 1 610 54 53 ALA C C 175.6 0.3 1 611 54 53 ALA CA C 54.6 0.3 1 612 54 53 ALA CB C 19.1 0.3 1 613 54 53 ALA N N 120.1 0.1 1 614 55 54 PHE H H 7.53 0.01 1 615 55 54 PHE HA H 4.35 0.01 1 616 55 54 PHE HB2 H 2.88 0.01 1 617 55 54 PHE HB3 H 3.27 0.01 1 618 55 54 PHE HD1 H 7.32 0.01 3 619 55 54 PHE HD2 H 7.32 0.01 3 620 55 54 PHE HE1 H 7 0.01 3 621 55 54 PHE HE2 H 7 0.01 3 622 55 54 PHE HZ H 6.95 0.01 1 623 55 54 PHE C C 176.3 0.3 1 624 55 54 PHE CA C 58.4 0.3 1 625 55 54 PHE CB C 38.5 0.3 1 626 55 54 PHE CD1 C 131.9 0.3 3 627 55 54 PHE CD2 C 131.9 0.3 3 628 55 54 PHE CE1 C 130.0 0.3 3 629 55 54 PHE CE2 C 130.0 0.3 3 630 55 54 PHE CZ C 128.5 0.3 1 631 55 54 PHE N N 110.9 0.1 1 632 56 55 GLY H H 7.99 0.01 1 633 56 55 GLY HA2 H 3.47 0.01 1 634 56 55 GLY HA3 H 4.35 0.01 1 635 56 55 GLY C C 175.5 0.3 1 636 56 55 GLY CA C 45.4 0.3 1 637 56 55 GLY N N 106.9 0.1 1 638 57 56 GLY H H 8.38 0.01 1 639 57 56 GLY HA2 H 4.47 0.01 2 640 57 56 GLY HA3 H 3.28 0.01 2 641 57 56 GLY C C 175.7 0.3 1 642 57 56 GLY CA C 47.1 0.3 1 643 57 56 GLY N N 113.2 0.1 1 644 58 57 THR H H 7.58 0.01 1 645 58 57 THR HA H 3.68 0.01 1 646 58 57 THR HB H 4.04 0.01 1 647 58 57 THR HG2 H 0.3 0.01 1 648 58 57 THR C C 176.3 0.3 1 649 58 57 THR CA C 63.2 0.3 1 650 58 57 THR CB C 68.4 0.3 1 651 58 57 THR CG2 C 21.1 0.3 1 652 58 57 THR N N 111.0 0.1 1 653 59 58 ASP H H 8.57 0.01 1 654 59 58 ASP HA H 4.24 0.01 1 655 59 58 ASP HB2 H 2.55 0.01 2 656 59 58 ASP HB3 H 2.55 0.01 2 657 59 58 ASP C C 176.8 0.3 1 658 59 58 ASP CA C 55.6 0.3 1 659 59 58 ASP CB C 40.2 0.3 1 660 59 58 ASP N N 121.5 0.1 1 661 60 59 ARG H H 7.16 0.01 1 662 60 59 ARG HA H 3.75 0.01 1 663 60 59 ARG HB2 H 1.03 0.01 2 664 60 59 ARG HB3 H 1.03 0.01 2 665 60 59 ARG HD2 H 2.84 0.01 2 666 60 59 ARG HD3 H 2.78 0.01 2 667 60 59 ARG HG2 H 1.08 0.01 2 668 60 59 ARG HG3 H 1.08 0.01 2 669 60 59 ARG C C 174.4 0.3 1 670 60 59 ARG CA C 55.9 0.3 1 671 60 59 ARG CB C 29.7 0.3 1 672 60 59 ARG CD C 42.9 0.3 1 673 60 59 ARG CG C 26.9 0.3 1 674 60 59 ARG N N 116.6 0.1 1 675 61 60 PHE H H 7.36 0.01 1 676 61 60 PHE HA H 4.45 0.01 1 677 61 60 PHE HB2 H 2.65 0.01 2 678 61 60 PHE HB3 H 2.69 0.01 2 679 61 60 PHE HD1 H 6.45 0.01 3 680 61 60 PHE HD2 H 6.45 0.01 3 681 61 60 PHE HE1 H 6.35 0.01 3 682 61 60 PHE HE2 H 6.35 0.01 3 683 61 60 PHE HZ H 6.69 0.01 1 684 61 60 PHE C C 182.1 0.3 1 685 61 60 PHE CA C 54.1 0.3 1 686 61 60 PHE CB C 39.3 0.3 1 687 61 60 PHE CD1 C 132.2 0.3 3 688 61 60 PHE CD2 C 132.2 0.3 3 689 61 60 PHE CE1 C 130.0 0.3 3 690 61 60 PHE CE2 C 130.0 0.3 3 691 61 60 PHE CZ C 129.1 0.3 1 692 61 60 PHE N N 118.0 0.1 1 693 62 61 PRO HA H 4.53 0.01 1 694 62 61 PRO HB2 H 2.4 0.01 2 695 62 61 PRO HB3 H 1.98 0.01 2 696 62 61 PRO HD2 H 3.26 0.01 2 697 62 61 PRO HD3 H 3.25 0.01 2 698 62 61 PRO HG2 H 1.99 0.01 2 699 62 61 PRO HG3 H 1.89 0.01 2 700 62 61 PRO C C 178.6 0.3 1 701 62 61 PRO CA C 63.1 0.3 1 702 62 61 PRO CB C 32.1 0.3 1 703 62 61 PRO CD C 50.1 0.3 1 704 62 61 PRO CG C 27.5 0.3 1 705 63 62 GLY H H 9.07 0.01 1 706 63 62 GLY HA2 H 4.29 0.01 2 707 63 62 GLY HA3 H 4.09 0.01 2 708 63 62 GLY C C 176.4 0.3 1 709 63 62 GLY CA C 48.7 0.3 1 710 63 62 GLY N N 112.8 0.1 1 711 64 63 ARG H H 9.03 0.01 1 712 64 63 ARG HA H 4.44 0.01 1 713 64 63 ARG HB2 H 2.01 0.01 2 714 64 63 ARG HB3 H 1.95 0.01 2 715 64 63 ARG HD2 H 3.25 0.01 2 716 64 63 ARG HD3 H 3.25 0.01 2 717 64 63 ARG HG2 H 1.83 0.01 2 718 64 63 ARG HG3 H 1.75 0.01 2 719 64 63 ARG C C 179.3 0.3 1 720 64 63 ARG CA C 59.3 0.3 1 721 64 63 ARG CB C 30.0 0.3 1 722 64 63 ARG CD C 43.4 0.3 1 723 64 63 ARG CG C 27.2 0.3 1 724 64 63 ARG N N 119.8 0.1 1 725 65 64 SER H H 7.55 0.01 1 726 65 64 SER HA H 4.51 0.01 1 727 65 64 SER HB2 H 3.84 0.01 2 728 65 64 SER HB3 H 3.74 0.01 2 729 65 64 SER C C 177.3 0.3 1 730 65 64 SER CA C 60.5 0.3 1 731 65 64 SER CB C 62.5 0.3 1 732 65 64 SER N N 115.4 0.1 1 733 66 65 MET H H 8.84 0.01 1 734 66 65 MET HA H 6.02 0.01 1 735 66 65 MET HB2 H 3.45 0.01 1 736 66 65 MET HB3 H 4.12 0.01 1 737 66 65 MET HE H 0.9 0.01 1 738 66 65 MET HG2 H 2.72 0.01 1 739 66 65 MET HG3 H 3.25 0.01 1 740 66 65 MET C C 181.6 0.3 1 741 66 65 MET CA C 59.4 0.3 1 742 66 65 MET CB C 36.9 0.3 1 743 66 65 MET CE C 19.2 0.3 1 744 66 65 MET CG C 34.5 0.3 1 745 66 65 MET N N 123.3 0.1 1 746 67 66 ARG H H 9.73 0.01 1 747 67 66 ARG HA H 6.32 0.01 1 748 67 66 ARG HB2 H 2.72 0.01 2 749 67 66 ARG HB3 H 2.72 0.01 2 750 67 66 ARG HD2 H 3.82 0.01 2 751 67 66 ARG HD3 H 3.63 0.01 2 752 67 66 ARG HE H 8.05 0.01 1 753 67 66 ARG HG2 H 2.75 0.01 2 754 67 66 ARG HG3 H 2.62 0.01 2 755 67 66 ARG C C 180.6 0.3 1 756 67 66 ARG CA C 60.6 0.3 1 757 67 66 ARG CB C 32.0 0.3 1 758 67 66 ARG CD C 44.1 0.3 1 759 67 66 ARG CG C 30.0 0.3 1 760 67 66 ARG N N 124.8 0.1 1 761 67 66 ARG NE N 85.4 0.1 1 762 68 67 ALA H H 8.42 0.01 1 763 68 67 ALA HA H 4.83 0.01 1 764 68 67 ALA HB H 1.79 0.01 1 765 68 67 ALA C C 181.2 0.3 1 766 68 67 ALA CA C 56.1 0.3 1 767 68 67 ALA CB C 18.6 0.3 1 768 68 67 ALA N N 121.8 0.1 1 769 69 68 ALA H H 9.21 0.01 1 770 69 68 ALA HA H 3.94 0.01 1 771 69 68 ALA HB H 0.31 0.01 1 772 69 68 ALA C C 180.0 0.3 1 773 69 68 ALA CA C 54.3 0.3 1 774 69 68 ALA CB C 17.3 0.3 1 775 69 68 ALA N N 117.5 0.1 1 776 70 69 HIS H H 10.46 0.01 1 777 70 69 HIS HA H 7.5 0.01 1 778 70 69 HIS HB2 H 10.44 0.01 1 779 70 69 HIS HB3 H 9.26 0.01 1 780 70 69 HIS HD1 H 15.75 0.01 1 781 70 69 HIS C C 175.4 0.3 1 782 70 69 HIS CA C 70.8 0.3 1 783 70 69 HIS CB C 25.3 0.3 1 784 70 69 HIS N N 114.4 0.1 1 785 70 69 HIS ND1 N 135.3 0.1 1 786 71 70 GLN H H 9.11 0.01 1 787 71 70 GLN HA H 5.02 0.01 1 788 71 70 GLN HB2 H 3.2 0.01 1 789 71 70 GLN HB3 H 2.7 0.01 1 790 71 70 GLN HE21 H 8.03 0.01 2 791 71 70 GLN HE22 H 6.98 0.01 2 792 71 70 GLN HG2 H 2.88 0.01 2 793 71 70 GLN HG3 H 2.79 0.01 2 794 71 70 GLN C C 178.2 0.3 1 795 71 70 GLN CA C 61.8 0.3 1 796 71 70 GLN CB C 28.9 0.3 1 797 71 70 GLN CG C 33.4 0.3 1 798 71 70 GLN N N 125.3 0.1 1 799 71 70 GLN NE2 N 111.8 0.1 1 800 72 71 ASP H H 9.24 0.01 1 801 72 71 ASP HA H 4.65 0.01 1 802 72 71 ASP HB2 H 2.65 0.01 2 803 72 71 ASP HB3 H 2.78 0.01 2 804 72 71 ASP C C 178.8 0.3 1 805 72 71 ASP CA C 58.1 0.3 1 806 72 71 ASP CB C 41.5 0.3 1 807 72 71 ASP N N 119.5 0.1 1 808 73 72 LEU H H 7.89 0.01 1 809 73 72 LEU HA H 4.08 0.01 1 810 73 72 LEU HB2 H 2.47 0.01 2 811 73 72 LEU HB3 H 0.86 0.01 2 812 73 72 LEU HD1 H 0.68 0.01 1 813 73 72 LEU HD2 H 0.25 0.01 1 814 73 72 LEU HG H 1.84 0.01 1 815 73 72 LEU C C 180.5 0.3 1 816 73 72 LEU CA C 56.9 0.3 1 817 73 72 LEU CB C 42.8 0.3 1 818 73 72 LEU CD1 C 26.8 0.3 1 819 73 72 LEU CD2 C 22.8 0.3 1 820 73 72 LEU CG C 26.1 0.3 1 821 73 72 LEU N N 118.3 0.1 1 822 74 73 VAL H H 8.52 0.01 1 823 74 73 VAL HA H 3.99 0.01 1 824 74 73 VAL HB H 2.83 0.01 1 825 74 73 VAL HG1 H 1.41 0.01 1 826 74 73 VAL HG2 H 1.91 0.01 1 827 74 73 VAL C C 178.6 0.3 1 828 74 73 VAL CA C 66.8 0.3 1 829 74 73 VAL CB C 33.2 0.3 1 830 74 73 VAL CG1 C 21.7 0.3 1 831 74 73 VAL CG2 C 24.0 0.3 1 832 74 73 VAL N N 121.2 0.1 1 833 75 74 GLU H H 8.76 0.01 1 834 75 74 GLU HA H 4.23 0.01 1 835 75 74 GLU HB2 H 2.23 0.01 2 836 75 74 GLU HB3 H 2.13 0.01 2 837 75 74 GLU HG2 H 2.68 0.01 2 838 75 74 GLU HG3 H 2.48 0.01 2 839 75 74 GLU C C 178.6 0.3 1 840 75 74 GLU CA C 59.9 0.3 1 841 75 74 GLU CB C 30.8 0.3 1 842 75 74 GLU CG C 36.8 0.3 1 843 75 74 GLU N N 117.5 0.1 1 844 76 75 ASN H H 8.62 0.01 1 845 76 75 ASN HA H 5.12 0.01 1 846 76 75 ASN HB2 H 2.81 0.01 2 847 76 75 ASN HB3 H 2.75 0.01 2 848 76 75 ASN HD21 H 7.94 0.01 2 849 76 75 ASN HD22 H 7.14 0.01 2 850 76 75 ASN C C 175.9 0.3 1 851 76 75 ASN CA C 54.2 0.3 1 852 76 75 ASN CB C 40.9 0.3 1 853 76 75 ASN N N 112.0 0.1 1 854 76 75 ASN ND2 N 116.4 0.1 1 855 77 76 ALA H H 7.48 0.01 1 856 77 76 ALA HA H 4.73 0.01 1 857 77 76 ALA HB H 1.34 0.01 1 858 77 76 ALA C C 177.5 0.3 1 859 77 76 ALA CA C 51.1 0.3 1 860 77 76 ALA CB C 20.6 0.3 1 861 77 76 ALA N N 121.4 0.1 1 862 78 77 GLY H H 7.75 0.01 1 863 78 77 GLY HA2 H 3.89 0.01 2 864 78 77 GLY HA3 H 3.78 0.01 2 865 78 77 GLY C C 174.5 0.3 1 866 78 77 GLY CA C 47.0 0.3 1 867 78 77 GLY N N 107.1 0.1 1 868 79 78 LEU H H 7.35 0.01 1 869 79 78 LEU HA H 3.95 0.01 1 870 79 78 LEU HB2 H 0.28 0.01 1 871 79 78 LEU HB3 H 1.36 0.01 1 872 79 78 LEU HD1 H 1.28 0.01 1 873 79 78 LEU HD2 H 0.29 0.01 1 874 79 78 LEU HG H 0.8 0.01 1 875 79 78 LEU C C 176.8 0.3 1 876 79 78 LEU CA C 56.2 0.3 1 877 79 78 LEU CB C 41.4 0.3 1 878 79 78 LEU CD1 C 25.0 0.3 1 879 79 78 LEU CD2 C 25.5 0.3 1 880 79 78 LEU CG C 26.4 0.3 1 881 79 78 LEU N N 120.5 0.1 1 882 80 79 THR H H 10.86 0.01 1 883 80 79 THR HA H 4.73 0.01 1 884 80 79 THR HB H 4.27 0.01 1 885 80 79 THR HG2 H 1.29 0.01 1 886 80 79 THR C C 174.8 0.3 1 887 80 79 THR CA C 60.6 0.3 1 888 80 79 THR CB C 70.3 0.3 1 889 80 79 THR CG2 C 20.4 0.3 1 890 80 79 THR N N 126.5 0.1 1 891 81 80 ASP H H 8.82 0.01 1 892 81 80 ASP HA H 3.83 0.01 1 893 81 80 ASP HB2 H 2.46 0.01 2 894 81 80 ASP HB3 H 2.32 0.01 2 895 81 80 ASP C C 177.3 0.3 1 896 81 80 ASP CA C 58.7 0.3 1 897 81 80 ASP CB C 41.4 0.3 1 898 81 80 ASP N N 120.9 0.1 1 899 82 81 VAL H H 7.7 0.01 1 900 82 81 VAL HA H 3.72 0.01 1 901 82 81 VAL HB H 1.63 0.01 1 902 82 81 VAL HG1 H 0.3 0.01 1 903 82 81 VAL HG2 H 0.53 0.01 1 904 82 81 VAL C C 176.8 0.3 1 905 82 81 VAL CA C 64.4 0.3 1 906 82 81 VAL CB C 30.7 0.3 1 907 82 81 VAL CG1 C 19.2 0.3 1 908 82 81 VAL CG2 C 20.4 0.3 1 909 82 81 VAL N N 114.5 0.1 1 910 83 82 HIS H H 6.6 0.01 1 911 83 82 HIS HA H 3.43 0.01 1 912 83 82 HIS HB2 H 2.36 0.01 2 913 83 82 HIS HB3 H 1.84 0.01 2 914 83 82 HIS HD2 H 6.95 0.01 1 915 83 82 HIS HE1 H 7.67 0.01 1 916 83 82 HIS HE2 H 11.25 0.01 1 917 83 82 HIS C C 176.5 0.3 1 918 83 82 HIS CA C 59.8 0.3 1 919 83 82 HIS CB C 32.0 0.3 1 920 83 82 HIS CD2 C 115.9 0.3 1 921 83 82 HIS CE1 C 139 0.3 1 922 83 82 HIS N N 121.0 0.1 1 923 83 82 HIS NE2 N 167.1 0.1 1 924 84 83 PHE H H 6.69 0.01 1 925 84 83 PHE HA H 2.39 0.01 1 926 84 83 PHE HB2 H 1.84 0.01 1 927 84 83 PHE HB3 H 3.1 0.01 1 928 84 83 PHE HD1 H 6.52 0.01 3 929 84 83 PHE HD2 H 6.52 0.01 3 930 84 83 PHE HE1 H 7.06 0.01 3 931 84 83 PHE HE2 H 7.06 0.01 3 932 84 83 PHE HZ H 6.94 0.01 1 933 84 83 PHE C C 177.0 0.3 1 934 84 83 PHE CA C 60.1 0.3 1 935 84 83 PHE CB C 39.6 0.3 1 936 84 83 PHE CD1 C 131.0 0.3 3 937 84 83 PHE CD2 C 131.0 0.3 3 938 84 83 PHE CE1 C 130.8 0.3 3 939 84 83 PHE CE2 C 130.8 0.3 3 940 84 83 PHE CZ C 129.4 0.3 1 941 84 83 PHE N N 120.2 0.1 1 942 85 84 ASP H H 8.5 0.01 1 943 85 84 ASP HA H 4.07 0.01 1 944 85 84 ASP HB2 H 2.47 0.01 2 945 85 84 ASP HB3 H 2.47 0.01 2 946 85 84 ASP C C 178.2 0.3 1 947 85 84 ASP CA C 57.4 0.3 1 948 85 84 ASP CB C 39.6 0.3 1 949 85 84 ASP N N 117.3 0.1 1 950 86 85 ALA H H 7.4 0.01 1 951 86 85 ALA HA H 3.79 0.01 1 952 86 85 ALA HB H 1.06 0.01 1 953 86 85 ALA C C 179.6 0.3 1 954 86 85 ALA CA C 55.4 0.3 1 955 86 85 ALA CB C 17.9 0.3 1 956 86 85 ALA N N 121.3 0.1 1 957 87 86 ILE H H 6.97 0.01 1 958 87 86 ILE HA H 3.16 0.01 1 959 87 86 ILE HB H 0.22 0.01 1 960 87 86 ILE HD1 H 0.97 0.01 1 961 87 86 ILE HG12 H 0.03 0.01 2 962 87 86 ILE HG13 H 0.01 0.01 2 963 87 86 ILE HG2 H 0.97 0.01 1 964 87 86 ILE C C 176.6 0.3 1 965 87 86 ILE CA C 65.7 0.3 1 966 87 86 ILE CB C 35.7 0.3 1 967 87 86 ILE CD1 C 10.9 0.3 1 968 87 86 ILE CG1 C 28.3 0.3 1 969 87 86 ILE CG2 C 15.7 0.3 1 970 87 86 ILE N N 117.1 0.1 1 971 88 87 ALA H H 7.43 0.01 1 972 88 87 ALA HA H 3.6 0.01 1 973 88 87 ALA HB H 1.26 0.01 1 974 88 87 ALA C C 178.6 0.3 1 975 88 87 ALA CA C 56.0 0.3 1 976 88 87 ALA CB C 18.1 0.3 1 977 88 87 ALA N N 122.1 0.1 1 978 89 88 GLU H H 8.46 0.01 1 979 89 88 GLU HA H 3.75 0.01 1 980 89 88 GLU HB2 H 1.98 0.01 2 981 89 88 GLU HG2 H 2.24 0.01 2 982 89 88 GLU HG3 H 1.98 0.01 2 983 89 88 GLU C C 178.8 0.3 1 984 89 88 GLU CA C 59.3 0.3 1 985 89 88 GLU CB C 30.0 0.3 1 986 89 88 GLU CG C 36.3 0.3 1 987 89 88 GLU N N 119.1 0.1 1 988 90 89 ASN H H 7.65 0.01 1 989 90 89 ASN HA H 4.5 0.01 1 990 90 89 ASN HB2 H 2.81 0.01 2 991 90 89 ASN HB3 H 2.49 0.01 2 992 90 89 ASN HD21 H 5.65 0.01 2 993 90 89 ASN HD22 H 9.06 0.01 2 994 90 89 ASN C C 178.0 0.3 1 995 90 89 ASN CA C 56.8 0.3 1 996 90 89 ASN CB C 39.5 0.3 1 997 90 89 ASN N N 115.4 0.1 1 998 90 89 ASN ND2 N 114.6 0.1 1 999 91 90 LEU H H 7.92 0.01 1 1000 91 90 LEU HA H 3.4 0.01 1 1001 91 90 LEU HB2 H 0.78 0.01 2 1002 91 90 LEU HB3 H 1.93 0.01 2 1003 91 90 LEU HD1 H 0.44 0.01 1 1004 91 90 LEU HD2 H 0.69 0.01 1 1005 91 90 LEU HG H 1.17 0.01 1 1006 91 90 LEU C C 177.1 0.3 1 1007 91 90 LEU CA C 58.0 0.3 1 1008 91 90 LEU CB C 39.1 0.3 1 1009 91 90 LEU CD1 C 22.9 0.3 1 1010 91 90 LEU CD2 C 27.5 0.3 1 1011 91 90 LEU CG C 27.2 0.3 1 1012 91 90 LEU N N 125.1 0.1 1 1013 92 91 VAL H H 8.15 0.01 1 1014 92 91 VAL HA H 3.17 0.01 1 1015 92 91 VAL HB H 2.04 0.01 1 1016 92 91 VAL HG1 H 0.76 0.01 1 1017 92 91 VAL HG2 H 0.79 0.01 1 1018 92 91 VAL C C 177.9 0.3 1 1019 92 91 VAL CA C 68.9 0.3 1 1020 92 91 VAL CB C 31.4 0.3 1 1021 92 91 VAL CG1 C 21.1 0.3 1 1022 92 91 VAL CG2 C 23.1 0.3 1 1023 92 91 VAL N N 121.8 0.1 1 1024 93 92 LEU H H 8.53 0.01 1 1025 93 92 LEU HA H 4.14 0.01 1 1026 93 92 LEU HB2 H 1.75 0.01 1 1027 93 92 LEU HB3 H 1.49 0.01 1 1028 93 92 LEU HD1 H 0.89 0.01 2 1029 93 92 LEU HD2 H 0.89 0.01 2 1030 93 92 LEU HG H 1.75 0.01 1 1031 93 92 LEU C C 179.8 0.3 1 1032 93 92 LEU CA C 58.0 0.3 1 1033 93 92 LEU CB C 42.3 0.3 1 1034 93 92 LEU CD1 C 23.1 0.3 2 1035 93 92 LEU CD2 C 25.0 0.3 2 1036 93 92 LEU CG C 26.9 0.3 1 1037 93 92 LEU N N 117.7 0.1 1 1038 94 93 THR H H 7.5 0.01 1 1039 94 93 THR HA H 3.6 0.01 1 1040 94 93 THR HB H 4.63 0.01 1 1041 94 93 THR HG2 H 1.31 0.01 1 1042 94 93 THR C C 175.3 0.3 1 1043 94 93 THR CA C 68.7 0.3 1 1044 94 93 THR CB C 68.4 0.3 1 1045 94 93 THR CG2 C 21.5 0.3 1 1046 94 93 THR N N 116.3 0.1 1 1047 95 94 LEU H H 8.03 0.01 1 1048 95 94 LEU HA H 3.92 0.01 1 1049 95 94 LEU HB2 H 1.96 0.01 2 1050 95 94 LEU HB3 H 1.23 0.01 2 1051 95 94 LEU HD1 H 0.77 0.01 2 1052 95 94 LEU HD2 H 0.93 0.01 2 1053 95 94 LEU HG H 2.15 0.01 1 1054 95 94 LEU C C 179.1 0.3 1 1055 95 94 LEU CA C 58.0 0.3 1 1056 95 94 LEU CB C 40.6 0.3 1 1057 95 94 LEU CD1 C 27.0 0.3 2 1058 95 94 LEU CD2 C 21.3 0.3 2 1059 95 94 LEU CG C 26.3 0.3 1 1060 95 94 LEU N N 118.5 0.1 1 1061 96 95 GLN H H 8.57 0.01 1 1062 96 95 GLN HA H 4.13 0.01 1 1063 96 95 GLN HB2 H 2.32 0.01 1 1064 96 95 GLN HB3 H 2.01 0.01 1 1065 96 95 GLN HE21 H 7.29 0.01 2 1066 96 95 GLN HE22 H 6.62 0.01 2 1067 96 95 GLN HG2 H 2.61 0.01 2 1068 96 95 GLN HG3 H 2.34 0.01 2 1069 96 95 GLN C C 181.1 0.3 1 1070 96 95 GLN CA C 59.3 0.3 1 1071 96 95 GLN CB C 28.4 0.3 1 1072 96 95 GLN CG C 34.5 0.3 1 1073 96 95 GLN N N 118.5 0.1 1 1074 96 95 GLN NE2 N 110.0 0.1 1 1075 97 96 GLU H H 8.34 0.01 1 1076 97 96 GLU HA H 4.08 0.01 1 1077 97 96 GLU HB2 H 2.27 0.01 1 1078 97 96 GLU HB3 H 2.07 0.01 1 1079 97 96 GLU HG2 H 2.29 0.01 2 1080 97 96 GLU HG3 H 2.67 0.01 2 1081 97 96 GLU C C 178.4 0.3 1 1082 97 96 GLU CA C 59.3 0.3 1 1083 97 96 GLU CB C 29.5 0.3 1 1084 97 96 GLU CG C 36.9 0.3 1 1085 97 96 GLU N N 121.5 0.1 1 1086 98 97 LEU H H 7.54 0.01 1 1087 98 97 LEU HA H 4.37 0.01 1 1088 98 97 LEU HB2 H 1.84 0.01 2 1089 98 97 LEU HB3 H 1.8 0.01 2 1090 98 97 LEU HD1 H 0.9 0.01 1 1091 98 97 LEU HD2 H 0.93 0.01 1 1092 98 97 LEU HG H 1.85 0.01 1 1093 98 97 LEU C C 176.1 0.3 1 1094 98 97 LEU CA C 54.9 0.3 1 1095 98 97 LEU CB C 42.3 0.3 1 1096 98 97 LEU CD1 C 25.6 0.3 1 1097 98 97 LEU CD2 C 22.8 0.3 1 1098 98 97 LEU CG C 26.8 0.3 1 1099 98 97 LEU N N 118.0 0.1 1 1100 99 98 ASN H H 8.09 0.01 1 1101 99 98 ASN HA H 4.4 0.01 1 1102 99 98 ASN HB2 H 3.09 0.01 2 1103 99 98 ASN HB3 H 2.8 0.01 2 1104 99 98 ASN HD21 H 7.51 0.01 2 1105 99 98 ASN HD22 H 6.78 0.01 2 1106 99 98 ASN C C 174.9 0.3 1 1107 99 98 ASN CA C 54.4 0.3 1 1108 99 98 ASN CB C 37.1 0.3 1 1109 99 98 ASN N N 115.6 0.1 1 1110 99 98 ASN ND2 N 112.4 0.1 1 1111 100 99 VAL H H 7.61 0.01 1 1112 100 99 VAL HA H 3.88 0.01 1 1113 100 99 VAL HB H 1.88 0.01 1 1114 100 99 VAL HG1 H 1.12 0.01 1 1115 100 99 VAL HG2 H 1.01 0.01 1 1116 100 99 VAL C C 175.0 0.3 1 1117 100 99 VAL CA C 63.1 0.3 1 1118 100 99 VAL CB C 31.9 0.3 1 1119 100 99 VAL CG1 C 22.7 0.3 1 1120 100 99 VAL CG2 C 22.7 0.3 1 1121 100 99 VAL N N 117.8 0.1 1 1122 101 100 SER H H 8.38 0.01 1 1123 101 100 SER HA H 4.18 0.01 1 1124 101 100 SER HB2 H 4.13 0.01 2 1125 101 100 SER HB3 H 3.91 0.01 2 1126 101 100 SER C C 176.1 0.3 1 1127 101 100 SER CA C 59.3 0.3 1 1128 101 100 SER CB C 64.3 0.3 1 1129 101 100 SER N N 118.9 0.1 1 1130 102 101 GLN H H 8.89 0.01 1 1131 102 101 GLN HA H 3.7 0.01 1 1132 102 101 GLN HB2 H 2.25 0.01 2 1133 102 101 GLN HB3 H 1.97 0.01 2 1134 102 101 GLN HE21 H 7.94 0.01 2 1135 102 101 GLN HE22 H 6.62 0.01 2 1136 102 101 GLN HG2 H 2.44 0.01 2 1137 102 101 GLN HG3 H 2.37 0.01 2 1138 102 101 GLN C C 176.7 0.3 1 1139 102 101 GLN CA C 58.2 0.3 1 1140 102 101 GLN CB C 28.4 0.3 1 1141 102 101 GLN CG C 33.4 0.3 1 1142 102 101 GLN N N 125.6 0.1 1 1143 102 101 GLN NE2 N 115.2 0.1 1 1144 103 102 ASP H H 8.33 0.01 1 1145 103 102 ASP HA H 4.29 0.01 1 1146 103 102 ASP HB2 H 2.69 0.01 2 1147 103 102 ASP HB3 H 2.51 0.01 2 1148 103 102 ASP C C 178.8 0.3 1 1149 103 102 ASP CA C 56.9 0.3 1 1150 103 102 ASP CB C 39.6 0.3 1 1151 103 102 ASP N N 115.9 0.1 1 1152 104 103 LEU H H 7.3 0.01 1 1153 104 103 LEU HA H 4.2 0.01 1 1154 104 103 LEU HB2 H 1.94 0.01 2 1155 104 103 LEU HB3 H 1.45 0.01 2 1156 104 103 LEU HD1 H 0.91 0.01 2 1157 104 103 LEU HD2 H 0.86 0.01 2 1158 104 103 LEU HG H 1.61 0.01 1 1159 104 103 LEU C C 178.8 0.3 1 1160 104 103 LEU CA C 57.4 0.3 1 1161 104 103 LEU CB C 41.9 0.3 1 1162 104 103 LEU CD1 C 25.6 0.3 2 1163 104 103 LEU CD2 C 24.3 0.3 2 1164 104 103 LEU CG C 27.5 0.3 1 1165 104 103 LEU N N 120.7 0.1 1 1166 105 104 ILE H H 7.5 0.01 1 1167 105 104 ILE HA H 3.21 0.01 1 1168 105 104 ILE HB H 1.85 0.01 1 1169 105 104 ILE HD1 H 0.67 0.01 1 1170 105 104 ILE HG12 H 0.67 0.01 1 1171 105 104 ILE HG13 H 1.63 0.01 1 1172 105 104 ILE HG2 H 0.82 0.01 1 1173 105 104 ILE C C 177.4 0.3 1 1174 105 104 ILE CA C 66.4 0.3 1 1175 105 104 ILE CB C 37.5 0.3 1 1176 105 104 ILE CD1 C 13.5 0.3 1 1177 105 104 ILE CG1 C 29.9 0.3 1 1178 105 104 ILE CG2 C 18.1 0.3 1 1179 105 104 ILE N N 120.0 0.1 1 1180 106 105 ASP H H 8.77 0.01 1 1181 106 105 ASP HA H 4.22 0.01 1 1182 106 105 ASP HB2 H 2.71 0.01 2 1183 106 105 ASP HB3 H 2.6 0.01 2 1184 106 105 ASP C C 179.3 0.3 1 1185 106 105 ASP CA C 57.4 0.3 1 1186 106 105 ASP CB C 40.1 0.3 1 1187 106 105 ASP N N 118.4 0.1 1 1188 107 106 GLU H H 7.35 0.01 1 1189 107 106 GLU HA H 3.96 0.01 1 1190 107 106 GLU HB2 H 2.12 0.01 2 1191 107 106 GLU HB3 H 2.1 0.01 2 1192 107 106 GLU HG2 H 2.47 0.01 2 1193 107 106 GLU HG3 H 2.16 0.01 2 1194 107 106 GLU C C 178.8 0.3 1 1195 107 106 GLU CA C 60.0 0.3 1 1196 107 106 GLU CB C 29.4 0.3 1 1197 107 106 GLU CG C 36.3 0.3 1 1198 107 106 GLU N N 120.8 0.1 1 1199 108 107 VAL H H 7.53 0.01 1 1200 108 107 VAL HA H 3.7 0.01 1 1201 108 107 VAL HB H 2.07 0.01 1 1202 108 107 VAL HG1 H 0.45 0.01 1 1203 108 107 VAL HG2 H 0.14 0.01 1 1204 108 107 VAL C C 178.3 0.3 1 1205 108 107 VAL CA C 65.3 0.3 1 1206 108 107 VAL CB C 31.4 0.3 1 1207 108 107 VAL CG1 C 20.9 0.3 1 1208 108 107 VAL CG2 C 21.7 0.3 1 1209 108 107 VAL N N 121.5 0.1 1 1210 109 108 VAL H H 8.45 0.01 1 1211 109 108 VAL HA H 3.32 0.01 1 1212 109 108 VAL HB H 2.07 0.01 1 1213 109 108 VAL HG1 H 0.79 0.01 1 1214 109 108 VAL HG2 H 0.91 0.01 1 1215 109 108 VAL C C 179.3 0.3 1 1216 109 108 VAL CA C 66.9 0.3 1 1217 109 108 VAL CB C 31.9 0.3 1 1218 109 108 VAL CG1 C 21.1 0.3 1 1219 109 108 VAL CG2 C 23.6 0.3 1 1220 109 108 VAL N N 119.7 0.1 1 1221 110 109 THR H H 7.77 0.01 1 1222 110 109 THR HA H 3.85 0.01 1 1223 110 109 THR HB H 4.29 0.01 1 1224 110 109 THR HG2 H 1.21 0.01 1 1225 110 109 THR C C 176.3 0.3 1 1226 110 109 THR CA C 66.3 0.3 1 1227 110 109 THR CB C 68.9 0.3 1 1228 110 109 THR CG2 C 21.8 0.3 1 1229 110 109 THR N N 116.1 0.1 1 1230 111 110 ILE H H 7.58 0.01 1 1231 111 110 ILE HA H 3.8 0.01 1 1232 111 110 ILE HB H 2.12 0.01 1 1233 111 110 ILE HD1 H 0.53 0.01 1 1234 111 110 ILE HG12 H 1.06 0.01 2 1235 111 110 ILE HG13 H 1.45 0.01 2 1236 111 110 ILE HG2 H 0.43 0.01 1 1237 111 110 ILE C C 179.0 0.3 1 1238 111 110 ILE CA C 64.6 0.3 1 1239 111 110 ILE CB C 36.7 0.3 1 1240 111 110 ILE CD1 C 11.1 0.3 1 1241 111 110 ILE CG1 C 28.8 0.3 1 1242 111 110 ILE CG2 C 16.9 0.3 1 1243 111 110 ILE N N 122.3 0.1 1 1244 112 111 VAL H H 8.52 0.01 1 1245 112 111 VAL HA H 3.95 0.01 1 1246 112 111 VAL HB H 2.21 0.01 1 1247 112 111 VAL HG1 H 0.75 0.01 2 1248 112 111 VAL HG2 H 0.87 0.01 2 1249 112 111 VAL C C 176.6 0.3 1 1250 112 111 VAL CA C 64.6 0.3 1 1251 112 111 VAL CB C 31.4 0.3 1 1252 112 111 VAL CG1 C 22.4 0.3 2 1253 112 111 VAL CG2 C 20.0 0.3 2 1254 112 111 VAL N N 112.0 0.1 1 1255 113 112 GLY H H 7.76 0.01 1 1256 113 112 GLY HA2 H 3.68 0.01 1 1257 113 112 GLY HA3 H 4.1 0.01 1 1258 113 112 GLY C C 174.2 0.3 1 1259 113 112 GLY CA C 44.9 0.3 1 1260 113 112 GLY N N 106.8 0.1 1 1261 114 113 SER H H 7.21 0.01 1 1262 114 113 SER HA H 4.53 0.01 1 1263 114 113 SER HB2 H 4.18 0.01 2 1264 114 113 SER HB3 H 4.1 0.01 2 1265 114 113 SER C C 176.2 0.3 1 1266 114 113 SER CA C 58.1 0.3 1 1267 114 113 SER CB C 64.0 0.3 1 1268 114 113 SER N N 115.5 0.1 1 1269 115 114 VAL H H 8.75 0.01 1 1270 115 114 VAL HA H 3.57 0.01 1 1271 115 114 VAL HB H 2.07 0.01 1 1272 115 114 VAL HG1 H 0.97 0.01 1 1273 115 114 VAL HG2 H 1.04 0.01 1 1274 115 114 VAL C C 177.5 0.3 1 1275 115 114 VAL CA C 66.3 0.3 1 1276 115 114 VAL CB C 32.0 0.3 1 1277 115 114 VAL CG1 C 21.2 0.3 1 1278 115 114 VAL CG2 C 21.7 0.3 1 1279 115 114 VAL N N 128.4 0.1 1 1280 116 115 GLN H H 8.36 0.01 1 1281 116 115 GLN HA H 4.08 0.01 1 1282 116 115 GLN HB2 H 2 0.01 2 1283 116 115 GLN HB3 H 1.83 0.01 2 1284 116 115 GLN HE21 H 7.6 0.01 2 1285 116 115 GLN HE22 H 6.95 0.01 2 1286 116 115 GLN HG2 H 2.27 0.01 2 1287 116 115 GLN HG3 H 2.27 0.01 2 1288 116 115 GLN C C 178.1 0.3 1 1289 116 115 GLN CA C 58.9 0.3 1 1290 116 115 GLN CB C 28.2 0.3 1 1291 116 115 GLN CG C 33.7 0.3 1 1292 116 115 GLN N N 118.7 0.1 1 1293 116 115 GLN NE2 N 112.8 0.1 1 1294 117 116 HIS H H 7.49 0.01 1 1295 117 116 HIS HA H 4.92 0.01 1 1296 117 116 HIS HB2 H 3.53 0.01 2 1297 117 116 HIS HB3 H 3.36 0.01 2 1298 117 116 HIS HD2 H 7.46 0.05 1 1299 117 116 HIS HE1 H 8.17 0.05 1 1300 117 116 HIS C C 176.3 0.3 1 1301 117 116 HIS CA C 58.2 0.3 1 1302 117 116 HIS CB C 30.0 0.3 1 1303 117 116 HIS N N 115.7 0.1 1 1304 118 117 ARG H H 7.64 0.01 1 1305 118 117 ARG HA H 3.99 0.01 1 1306 118 117 ARG HB2 H 1.27 0.01 2 1307 118 117 ARG HB3 H 1.36 0.01 2 1308 118 117 ARG HD2 H 2.79 0.01 2 1309 118 117 ARG HD3 H 2.47 0.01 2 1310 118 117 ARG HE H 6.63 0.01 1 1311 118 117 ARG HG2 H 0.98 0.01 2 1312 118 117 ARG HG3 H 0.24 0.01 2 1313 118 117 ARG C C 177.5 0.3 1 1314 118 117 ARG CA C 58.1 0.3 1 1315 118 117 ARG CB C 31.3 0.3 1 1316 118 117 ARG CD C 43.9 0.3 1 1317 118 117 ARG CG C 26.6 0.3 1 1318 118 117 ARG N N 117.8 0.1 1 1319 118 117 ARG NE N 84.15 0.1 1 1320 119 118 ASN H H 8.05 0.01 1 1321 119 118 ASN HA H 4.51 0.01 1 1322 119 118 ASN HB2 H 3.07 0.01 1 1323 119 118 ASN HB3 H 2.99 0.01 1 1324 119 118 ASN HD21 H 7.66 0.01 1 1325 119 118 ASN HD22 H 6.76 0.01 1 1326 119 118 ASN C C 177.3 0.3 1 1327 119 118 ASN CA C 56.3 0.3 1 1328 119 118 ASN CB C 38.3 0.3 1 1329 119 118 ASN N N 117.0 0.1 1 1330 119 118 ASN ND2 N 110.1 0.1 1 1331 120 119 ASP H H 8.36 0.01 1 1332 120 119 ASP HA H 5.34 0.01 1 1333 120 119 ASP HB2 H 3.48 0.01 1 1334 120 119 ASP HB3 H 3.6 0.01 1 1335 120 119 ASP C C 179.1 0.3 1 1336 120 119 ASP CA C 58.7 0.3 1 1337 120 119 ASP CB C 41.8 0.3 1 1338 120 119 ASP N N 118.6 0.1 1 1339 121 120 VAL H H 8.9 0.01 1 1340 121 120 VAL HA H 6.93 0.01 1 1341 121 120 VAL HB H 3.14 0.01 1 1342 121 120 VAL HG1 H 2.76 0.01 1 1343 121 120 VAL HG2 H 3.31 0.01 1 1344 121 120 VAL C C 177.8 0.3 1 1345 121 120 VAL CA C 69.6 0.3 1 1346 121 120 VAL CB C 34.0 0.3 1 1347 121 120 VAL CG1 C 23.4 0.3 1 1348 121 120 VAL CG2 C 26.1 0.3 1 1349 121 120 VAL N N 120.7 0.1 1 1350 122 121 LEU H H 8.59 0.01 1 1351 122 121 LEU HA H 5.07 0.01 1 1352 122 121 LEU HB2 H 1.97 0.01 2 1353 122 121 LEU HB3 H 1.95 0.01 2 1354 122 121 LEU HD1 H 0.79 0.01 2 1355 122 121 LEU HD2 H 0.72 0.01 2 1356 122 121 LEU HG H 2.02 0.01 1 1357 122 121 LEU C C 176.0 0.3 1 1358 122 121 LEU CA C 55.4 0.3 1 1359 122 121 LEU CB C 40.5 0.3 1 1360 122 121 LEU CD1 C 22.4 0.3 2 1361 122 121 LEU CD2 C 25.7 0.3 2 1362 122 121 LEU CG C 26.7 0.3 1 1363 122 121 LEU N N 111.9 0.1 1 1364 123 122 ASN H H 9.02 0.01 1 1365 123 122 ASN HA H 4.85 0.01 1 1366 123 122 ASN HB2 H 3.74 0.01 2 1367 123 122 ASN HB3 H 3.74 0.01 2 1368 123 122 ASN HD21 H 8.1 0.01 1 1369 123 122 ASN HD22 H 8.29 0.01 1 1370 123 122 ASN C C 174.3 0.3 1 1371 123 122 ASN CA C 55.0 0.3 1 1372 123 122 ASN CB C 38.4 0.3 1 1373 123 122 ASN N N 118.2 0.1 1 1374 123 122 ASN ND2 N 110.8 0.1 1 1375 124 123 ARG H H 9 0.01 1 1376 124 123 ARG HA H 4.57 0.01 1 1377 124 123 ARG HB2 H 1.73 0.01 2 1378 124 123 ARG HB3 H 2.03 0.01 4 1379 124 123 ARG HD2 H 3.29 0.01 2 1380 124 123 ARG HD3 H 3.18 0.01 2 1381 124 123 ARG HE H 7.26 0.01 1 1382 124 123 ARG HG2 H 1.81 0.01 4 1383 124 123 ARG C C 181.5 0.3 1 1384 124 123 ARG CA C 57.3 0.3 1 1385 124 123 ARG CB C 32.2 0.3 1 1386 124 123 ARG N N 123.8 0.1 1 1387 124 123 ARG NE N 85.3 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCO' '3D 1H-13C NOESY' '3D HCCC(CO)NH' '3D (H)CCC(CO)NH' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_4 $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name heme _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 1 125 1 HEM HHC H 1.61 0.02 1 2 125 1 HEM HHD H 0.09 0.02 1 3 125 1 HEM HAB H 16.45 0.02 1 4 125 1 HEM HAC H 5.46 0.02 1 5 125 1 HEM HAA1 H 2.15 0.02 2 6 125 1 HEM HAA2 H 1.57 0.02 2 7 125 1 HEM HAD1 H 11.22 0.02 2 8 125 1 HEM HAD2 H 8.62 0.02 2 9 125 1 HEM HBA1 H -0.78 0.02 2 10 125 1 HEM HBA2 H -1.22 0.02 2 11 125 1 HEM HBB1 H -5.31 0.02 1 12 125 1 HEM HBB2 H -5.8 0.02 1 13 125 1 HEM HBC1 H -1.67 0.02 1 14 125 1 HEM HBC2 H -1.96 0.02 1 15 125 1 HEM HMA1 H 9.7 0.02 1 16 125 1 HEM HMA2 H 9.7 0.02 1 17 125 1 HEM HMA3 H 9.7 0.02 1 18 125 1 HEM HMB1 H 16.52 0.02 1 19 125 1 HEM HMB2 H 16.52 0.02 1 20 125 1 HEM HMB3 H 16.52 0.02 1 21 125 1 HEM HMC1 H 7.51 0.02 1 22 125 1 HEM HMC2 H 7.51 0.02 1 23 125 1 HEM HMC3 H 7.51 0.02 1 24 125 1 HEM HMD1 H 24.27 0.02 1 25 125 1 HEM HMD2 H 24.27 0.02 1 26 125 1 HEM HMD3 H 24.27 0.02 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCA' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein _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 4 3 LEU H H 8.76 0.02 1 2 4 3 LEU N N 122.6 0.2 1 3 5 4 TYR H H 7.34 0.01 1 4 5 4 TYR N N 114.6 0.1 1 5 6 5 GLU H H 7.62 0.01 1 6 6 5 GLU N N 119.3 0.1 1 7 7 6 LYS H H 8.02 0.01 1 8 7 6 LYS N N 117.7 0.1 1 9 8 7 LEU H H 7.65 0.01 1 10 8 7 LEU N N 113.7 0.1 1 11 9 8 GLY H H 7.27 0.01 1 12 9 8 GLY N N 104.8 0.1 1 13 10 9 GLY H H 8.31 0.01 1 14 10 9 GLY N N 109.0 0.1 1 15 11 10 ALA H H 8.53 0.02 1 16 11 10 ALA N N 121.2 0.2 1 17 12 11 ALA H H 8.46 0.02 1 18 12 11 ALA N N 119.7 0.2 1 19 13 12 ALA H H 7.65 0.01 1 20 13 12 ALA N N 121.7 0.1 1 21 14 13 VAL H H 7.85 0.01 1 22 14 13 VAL N N 118.9 0.1 1 23 15 14 ASP H H 8.41 0.01 1 24 15 14 ASP N N 119.3 0.1 1 25 16 15 LEU H H 7.84 0.01 1 26 16 15 LEU N N 120.6 0.1 1 27 17 16 ALA H H 8.16 0.01 1 28 17 16 ALA N N 122.2 0.1 1 29 18 17 VAL H H 9.16 0.01 1 30 18 17 VAL N N 118.6 0.1 1 31 19 18 GLU H H 8.39 0.01 1 32 19 18 GLU N N 120.0 0.1 1 33 20 19 LYS H H 8.52 0.01 1 34 20 19 LYS N N 120.2 0.1 1 35 21 20 PHE H H 9.05 0.01 1 36 21 20 PHE N N 122.4 0.1 1 37 22 21 TYR H H 9.63 0.01 1 38 22 21 TYR N N 119.8 0.1 1 39 23 22 GLY H H 8.14 0.01 1 40 23 22 GLY N N 107.4 0.1 1 41 24 23 LYS H H 8.12 0.01 1 42 24 23 LYS N N 122.3 0.1 1 43 25 24 VAL H H 8.01 0.01 1 44 25 24 VAL N N 119.2 0.1 1 45 26 25 LEU H H 7.56 0.01 1 46 26 25 LEU N N 117.2 0.1 1 47 27 26 ALA H H 7.10 0.01 1 48 27 26 ALA N N 118.5 0.1 1 49 28 27 ASP H H 7.33 0.01 1 50 28 27 ASP N N 119.7 0.1 1 51 29 28 GLU H H 9.00 0.01 1 52 29 28 GLU N N 128.3 0.1 1 53 30 29 ARG H H 8.66 0.01 1 54 30 29 ARG N N 117.5 0.1 1 55 31 30 VAL H H 7.10 0.01 1 56 31 30 VAL N N 104.1 0.1 1 57 32 31 ASN H H 8.75 0.01 1 58 32 31 ASN N N 122.9 0.1 1 59 33 32 ARG H H 8.11 0.01 1 60 33 32 ARG N N 120.5 0.1 1 61 34 33 PHE H H 7.10 0.01 1 62 34 33 PHE N N 116.2 0.1 1 63 35 34 PHE H H 7.40 0.01 1 64 35 34 PHE N N 113.4 0.1 1 65 36 35 VAL H H 7.26 0.01 1 66 36 35 VAL N N 117.5 0.1 1 67 37 36 ASN H H 8.42 0.01 1 68 37 36 ASN N N 117.8 0.1 1 69 38 37 THR H H 8.00 0.01 1 70 38 37 THR N N 117.8 0.1 1 71 39 38 ASP H H 9.08 0.01 1 72 39 38 ASP N N 127.3 0.1 1 73 40 39 MET H H 9.00 0.01 1 74 40 39 MET N N 122.6 0.1 1 75 41 40 ALA H H 8.70 0.01 1 76 41 40 ALA N N 121.1 0.1 1 77 42 41 LYS H H 8.35 0.01 1 78 42 41 LYS N N 120.9 0.1 1 79 43 42 GLN H H 9.31 0.01 1 80 43 42 GLN N N 122.9 0.1 1 81 44 43 LYS H H 9.00 0.02 1 82 44 43 LYS N N 120.0 0.2 1 83 45 44 GLN H H 8.81 0.01 1 84 45 44 GLN N N 119.3 0.1 1 85 46 45 HIS H H 10.64 0.01 1 86 46 45 HIS N N 122.2 0.1 1 87 47 46 GLN H H 10.56 0.01 1 88 47 46 GLN N N 124.8 0.1 1 89 48 47 LYS H H 9.72 0.01 1 90 48 47 LYS N N 124.2 0.1 1 91 49 48 ASP H H 10.09 0.01 1 92 49 48 ASP N N 126.0 0.1 1 93 50 49 PHE H H 10.28 0.01 1 94 50 49 PHE N N 122.0 0.1 1 95 51 50 MET H H 8.96 0.01 1 96 51 50 MET N N 118.3 0.1 1 97 52 51 THR H H 8.93 0.01 1 98 52 51 THR N N 116.7 0.1 1 99 53 52 TYR H H 8.15 0.01 1 100 53 52 TYR N N 124.3 0.1 1 101 54 53 ALA H H 8.28 0.01 1 102 54 53 ALA N N 120.1 0.1 1 103 55 54 PHE H H 7.51 0.01 1 104 55 54 PHE N N 111.0 0.1 1 105 56 55 GLY H H 7.98 0.01 1 106 56 55 GLY N N 107.0 0.1 1 107 57 56 GLY H H 8.37 0.01 1 108 57 56 GLY N N 113.3 0.1 1 109 58 57 THR H H 7.57 0.01 1 110 58 57 THR N N 111.1 0.1 1 111 59 58 ASP H H 8.55 0.01 1 112 59 58 ASP N N 121.4 0.1 1 113 60 59 ARG H H 7.13 0.01 1 114 60 59 ARG N N 116.5 0.1 1 115 61 60 PHE H H 7.36 0.01 1 116 61 60 PHE N N 118.0 0.1 1 117 63 62 GLY H H 9.04 0.01 1 118 63 62 GLY N N 113.0 0.1 1 119 64 63 ARG H H 9.01 0.02 1 120 64 63 ARG N N 119.8 0.2 1 121 65 64 SER H H 7.52 0.01 1 122 65 64 SER N N 115.3 0.1 1 123 66 65 MET H H 8.85 0.01 1 124 66 65 MET N N 123.3 0.1 1 125 67 66 ARG H H 9.72 0.01 1 126 67 66 ARG N N 124.8 0.1 1 127 68 67 ALA H H 8.39 0.01 1 128 68 67 ALA N N 121.7 0.1 1 129 69 68 ALA H H 9.23 0.01 1 130 69 68 ALA N N 117.4 0.1 1 131 70 69 HIS H H 10.45 0.01 1 132 70 69 HIS N N 114.5 0.1 1 133 71 70 GLN H H 9.07 0.01 1 134 71 70 GLN N N 125.3 0.1 1 135 72 71 ASP H H 9.25 0.01 1 136 72 71 ASP N N 119.6 0.1 1 137 73 72 LEU H H 7.91 0.01 1 138 73 72 LEU N N 118.3 0.1 1 139 74 73 VAL H H 8.50 0.01 1 140 74 73 VAL N N 121.1 0.1 1 141 75 74 GLU H H 8.76 0.01 1 142 75 74 GLU N N 117.6 0.1 1 143 76 75 ASN H H 8.63 0.01 1 144 76 75 ASN N N 112.1 0.1 1 145 77 76 ALA H H 7.45 0.01 1 146 77 76 ALA N N 121.4 0.1 1 147 78 77 GLY H H 7.73 0.01 1 148 78 77 GLY N N 107.1 0.1 1 149 79 78 LEU H H 7.35 0.01 1 150 79 78 LEU N N 120.5 0.1 1 151 80 79 THR H H 10.82 0.01 1 152 80 79 THR N N 126.4 0.1 1 153 81 80 ASP H H 8.79 0.01 1 154 81 80 ASP N N 120.9 0.1 1 155 82 81 VAL H H 7.67 0.01 1 156 82 81 VAL N N 114.4 0.1 1 157 83 82 HIS H H 6.56 0.01 1 158 83 82 HIS N N 121.0 0.1 1 159 84 83 PHE H H 6.66 0.01 1 160 84 83 PHE N N 120.3 0.1 1 161 85 84 ASP H H 8.50 0.01 1 162 85 84 ASP N N 117.2 0.1 1 163 86 85 ALA H H 7.36 0.01 1 164 86 85 ALA N N 121.2 0.1 1 165 87 86 ILE H H 6.95 0.01 1 166 87 86 ILE N N 117.1 0.1 1 167 88 87 ALA H H 7.44 0.01 1 168 88 87 ALA N N 122.1 0.1 1 169 89 88 GLU H H 8.45 0.01 1 170 89 88 GLU N N 119.1 0.1 1 171 90 89 ASN H H 7.62 0.01 1 172 90 89 ASN N N 115.4 0.1 1 173 91 90 LEU H H 7.90 0.01 1 174 91 90 LEU N N 125.1 0.1 1 175 92 91 VAL H H 8.13 0.01 1 176 92 91 VAL N N 121.8 0.1 1 177 93 92 LEU H H 8.52 0.01 1 178 93 92 LEU N N 117.7 0.1 1 179 94 93 THR H H 7.48 0.01 1 180 94 93 THR N N 116.3 0.1 1 181 95 94 LEU H H 8.01 0.01 1 182 95 94 LEU N N 118.5 0.1 1 183 96 95 GLN H H 8.55 0.01 1 184 96 95 GLN N N 118.5 0.1 1 185 97 96 GLU H H 8.34 0.01 1 186 97 96 GLU N N 121.4 0.1 1 187 98 97 LEU H H 7.52 0.01 1 188 98 97 LEU N N 118.0 0.1 1 189 99 98 ASN H H 8.08 0.01 1 190 99 98 ASN N N 115.6 0.1 1 191 100 99 VAL H H 7.60 0.01 1 192 100 99 VAL N N 117.9 0.1 1 193 101 100 SER H H 8.37 0.01 1 194 101 100 SER N N 119.0 0.1 1 195 102 101 GLN H H 8.87 0.01 1 196 102 101 GLN N N 125.5 0.1 1 197 103 102 ASP H H 8.32 0.01 1 198 103 102 ASP N N 115.9 0.1 1 199 104 103 LEU H H 7.28 0.01 1 200 104 103 LEU N N 120.7 0.1 1 201 105 104 ILE H H 7.49 0.01 1 202 105 104 ILE N N 120.0 0.1 1 203 106 105 ASP H H 8.77 0.01 1 204 106 105 ASP N N 118.5 0.1 1 205 107 106 GLU H H 7.33 0.01 1 206 107 106 GLU N N 120.8 0.1 1 207 108 107 VAL H H 7.50 0.01 1 208 108 107 VAL N N 121.6 0.1 1 209 109 108 VAL H H 8.45 0.02 1 210 109 108 VAL N N 119.9 0.2 1 211 110 109 THR H H 7.74 0.01 1 212 110 109 THR N N 116.0 0.1 1 213 111 110 ILE H H 7.48 0.01 1 214 111 110 ILE N N 122.1 0.1 1 215 112 111 VAL H H 8.47 0.01 1 216 112 111 VAL N N 111.4 0.1 1 217 113 112 GLY H H 7.76 0.01 1 218 113 112 GLY N N 106.9 0.1 1 219 114 113 SER H H 7.25 0.01 1 220 114 113 SER N N 115.8 0.1 1 221 115 114 VAL H H 8.72 0.01 1 222 115 114 VAL N N 127.8 0.1 1 223 116 115 GLN H H 8.37 0.01 1 224 116 115 GLN N N 118.6 0.1 1 225 117 116 HIS H H 7.43 0.01 1 226 117 116 HIS N N 116.3 0.1 1 227 118 117 ARG H H 7.52 0.01 1 228 118 117 ARG N N 117.3 0.1 1 229 119 118 ASN H H 7.88 0.01 1 230 119 118 ASN N N 116.9 0.1 1 231 120 119 ASP H H 8.40 0.01 1 232 120 119 ASP N N 118.4 0.1 1 233 121 120 VAL H H 9.06 0.01 1 234 121 120 VAL N N 121.3 0.1 1 235 122 121 LEU H H 8.52 0.01 1 236 122 121 LEU N N 111.4 0.1 1 237 123 122 ASN H H 9.05 0.01 1 238 123 122 ASN N N 118.4 0.1 1 239 124 123 ARG H H 9.01 0.01 1 240 124 123 ARG N N 123.7 0.1 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 TYR N 1.617 0.092 2 5 GLU N 1.545 0.071 3 7 LEU N 1.500 0.018 4 8 GLY N 1.484 0.010 5 9 GLY N 1.301 0.010 6 12 ALA N 1.527 0.013 7 13 VAL N 1.540 0.008 8 14 ASP N 1.543 0.003 9 15 LEU N 1.547 0.009 10 17 VAL N 1.545 0.011 11 18 GLU N 1.542 0.009 12 19 LYS N 1.562 0.009 13 20 PHE N 1.597 0.015 14 21 TYR N 1.550 0.011 15 22 GLY N 1.577 0.015 16 24 VAL N 1.543 0.017 17 25 LEU N 1.551 0.019 18 26 ALA N 1.514 0.017 19 27 ASP N 1.509 0.006 20 28 GLU N 1.545 0.046 21 29 ARG N 1.553 0.005 22 30 VAL N 1.541 0.011 23 32 ARG N 1.689 0.027 24 34 PHE N 1.583 0.009 25 35 VAL N 1.575 0.018 26 36 ASN N 1.614 0.105 27 38 ASP N 1.592 0.121 28 39 MET N 1.599 0.109 29 40 ALA N 1.631 0.094 30 41 LYS N 1.561 0.014 31 42 GLN N 1.685 0.010 32 44 GLN N 1.586 0.007 33 45 HIS N 1.636 0.014 34 46 GLN N 1.601 0.012 35 47 LYS N 1.580 0.001 36 48 ASP N 1.583 0.004 37 50 MET N 1.614 0.015 38 51 THR N 1.572 0.013 39 52 TYR N 1.628 0.019 40 53 ALA N 1.652 0.015 41 54 PHE N 1.528 0.009 42 55 GLY N 1.514 0.012 43 56 GLY N 1.623 0.037 44 57 THR N 1.545 0.096 45 60 PHE N 1.557 0.034 46 62 GLY N 1.564 0.052 47 64 SER N 1.608 0.117 48 65 MET N 1.777 0.134 49 66 ARG N 1.648 0.022 50 67 ALA N 1.566 0.010 51 68 ALA N 1.537 0.014 52 70 GLN N 1.564 0.010 53 71 ASP N 1.660 0.106 54 72 LEU N 1.523 0.003 55 73 VAL N 1.613 0.009 56 74 GLU N 1.596 0.015 57 75 ASN N 1.525 0.009 58 76 ALA N 1.449 0.014 59 77 GLY N 1.430 0.021 60 79 THR N 1.510 0.011 61 80 ASP N 1.555 0.024 62 81 VAL N 1.536 0.041 63 82 HIS N 1.516 0.013 64 83 PHE N 1.495 0.006 65 84 ASP N 1.492 0.009 66 85 ALA N 1.491 0.009 67 88 GLU N 1.491 0.008 68 89 ASN N 1.484 0.014 69 90 LEU N 1.575 0.007 70 91 VAL N 1.517 0.016 71 92 LEU N 1.526 0.008 72 93 THR N 1.492 0.010 73 94 LEU N 1.545 0.013 74 95 GLN N 1.497 0.010 75 96 GLU N 1.498 0.006 76 97 LEU N 1.448 0.009 77 98 ASN N 1.529 0.004 78 99 VAL N 1.517 0.005 79 100 SER N 1.523 0.004 80 101 GLN N 1.560 0.126 81 102 ASP N 1.521 0.029 82 103 LEU N 1.486 0.007 83 104 ILE N 1.465 0.007 84 105 ASP N 1.495 0.006 85 107 VAL N 1.479 0.009 86 109 THR N 1.497 0.007 87 111 VAL N 1.499 0.006 88 112 GLY N 1.551 0.016 89 113 SER N 1.531 0.014 90 114 VAL N 1.606 0.118 91 115 GLN N 1.640 0.123 92 116 HIS N 1.656 0.071 93 117 ARG N 1.647 0.012 94 118 ASN N 1.552 0.030 95 119 ASP N 1.465 0.015 96 120 VAL N 1.479 0.002 97 121 LEU N 1.534 0.013 98 122 ASN N 1.604 0.012 99 123 ARG N 1.523 0.012 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 TYR N 9.350 0.054 . . 2 5 GLU N 9.487 0.049 . . 3 7 LEU N 9.400 0.049 . . 4 8 GLY N 8.558 0.098 . . 5 9 GLY N 7.211 0.132 . . 6 12 ALA N 9.251 0.046 . . 7 13 VAL N 9.921 0.030 . . 8 14 ASP N 10.148 0.030 . . 9 15 LEU N 10.195 0.029 . . 10 17 VAL N 10.310 0.107 . . 11 18 GLU N 10.381 0.060 . . 12 19 LYS N 10.214 0.055 . . 13 20 PHE N 9.989 0.157 . . 14 21 TYR N 10.270 0.089 . . 15 22 GLY N 10.191 0.084 . . 16 24 VAL N 10.110 0.119 . . 17 25 LEU N 10.491 0.104 . . 18 26 ALA N 10.308 0.028 . . 19 27 ASP N 9.252 0.162 . . 20 28 GLU N 9.628 0.071 . . 21 29 ARG N 10.736 0.049 . . 22 30 VAL N 10.017 0.231 . . 23 32 ARG N 9.565 0.045 . . 24 34 PHE N 9.177 0.059 . . 25 35 VAL N 10.694 0.058 . . 26 36 ASN N 9.396 0.073 . . 27 38 ASP N 9.818 0.085 . . 28 39 MET N 11.023 0.151 . . 29 40 ALA N 9.351 0.053 . . 30 41 LYS N 9.451 0.051 . . 31 42 GLN N 10.100 0.079 . . 32 44 GLN N 9.793 0.047 . . 33 45 HIS N 10.046 0.063 . . 34 46 GLN N 9.595 0.136 . . 35 47 LYS N 9.421 0.114 . . 36 48 ASP N 9.410 0.124 . . 37 50 MET N 10.187 0.170 . . 38 51 THR N 10.039 0.200 . . 39 52 TYR N 10.161 0.195 . . 40 53 ALA N 11.233 0.161 . . 41 54 PHE N 9.275 0.027 . . 42 55 GLY N 9.473 0.084 . . 43 56 GLY N 12.930 0.049 . . 44 57 THR N 8.953 0.026 . . 45 60 PHE N 12.372 0.116 . . 46 62 GLY N 10.928 0.337 . . 47 64 SER N 10.024 0.102 . . 48 65 MET N 10.322 0.092 . . 49 66 ARG N 9.785 0.143 . . 50 67 ALA N 9.886 0.041 . . 51 68 ALA N 9.991 0.049 . . 52 70 GLN N 9.167 0.118 . . 53 71 ASP N 10.020 0.037 . . 54 72 LEU N 9.792 0.049 . . 55 73 VAL N 9.778 0.044 . . 56 74 GLU N 10.134 0.068 . . 57 75 ASN N 9.433 0.050 . . 58 76 ALA N 8.874 0.034 . . 59 77 GLY N 8.697 0.067 . . 60 79 THR N 9.294 0.212 . . 61 80 ASP N 9.972 0.060 . . 62 81 VAL N 10.254 0.048 . . 63 82 HIS N 10.432 0.053 . . 64 83 PHE N 10.302 0.051 . . 65 84 ASP N 10.531 0.048 . . 66 85 ALA N 10.271 0.105 . . 67 88 GLU N 10.590 0.119 . . 68 89 ASN N 10.460 0.111 . . 69 90 LEU N 10.092 0.122 . . 70 91 VAL N 10.392 0.061 . . 71 92 LEU N 10.921 0.039 . . 72 93 THR N 10.241 0.084 . . 73 94 LEU N 10.692 0.025 . . 74 95 GLN N 10.748 0.157 . . 75 96 GLU N 10.365 0.029 . . 76 97 LEU N 9.853 0.117 . . 77 98 ASN N 9.843 0.021 . . 78 99 VAL N 10.787 0.056 . . 79 100 SER N 9.266 0.040 . . 80 101 GLN N 9.307 0.111 . . 81 102 ASP N 9.977 0.043 . . 82 103 LEU N 9.698 0.044 . . 83 104 ILE N 10.199 0.132 . . 84 105 ASP N 10.615 0.104 . . 85 107 VAL N 10.115 0.167 . . 86 109 THR N 10.312 0.030 . . 87 111 VAL N 12.585 0.022 . . 88 112 GLY N 10.302 0.049 . . 89 113 SER N 9.048 0.053 . . 90 114 VAL N 10.401 0.159 . . 91 115 GLN N 9.707 0.044 . . 92 116 HIS N 9.219 0.046 . . 93 117 ARG N 9.861 0.072 . . 94 118 ASN N 9.807 0.044 . . 95 119 ASP N 9.953 0.057 . . 96 120 VAL N 9.922 0.070 . . 97 121 LEU N 11.360 0.050 . . 98 122 ASN N 10.478 0.046 . . 99 123 ARG N 9.522 0.081 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _Mol_system_component_name protein _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 TYR 0.776 0.023 5 GLU 0.755 0.007 7 LEU 0.772 0.003 8 GLY 0.778 0.004 9 GLY 0.718 0.013 12 ALA 0.800 0.002 13 VAL 0.803 0.008 14 ASP 0.812 0.015 15 LEU 0.804 0.005 17 VAL 0.805 0.003 18 GLU 0.810 0.014 19 LYS 0.811 0.008 20 PHE 0.819 0.002 21 TYR 0.820 0.003 22 GLY 0.827 0.003 24 VAL 0.830 0.015 25 LEU 0.811 0.001 26 ALA 0.819 0.008 27 ASP 0.822 0.008 28 GLU 0.810 0.010 29 ARG 0.824 0.011 30 VAL 0.819 0.007 32 ARG 0.803 0.015 34 PHE 0.785 0.008 35 VAL 0.751 0.009 36 ASN 0.756 0.006 38 ASP 0.745 0.005 39 MET 0.798 0.015 40 ALA 0.775 0.003 41 LYS 0.771 0.012 42 GLN 0.806 0.008 44 GLN 0.801 0.012 45 HIS 0.819 0.008 46 GLN 0.809 0.008 47 LYS 0.796 0.010 48 ASP 0.810 0.014 50 MET 0.822 0.020 51 THR 0.818 0.007 52 TYR 0.829 0.015 53 ALA 0.817 0.002 54 PHE 0.803 0.005 55 GLY 0.766 0.006 56 GLY 0.785 0.021 57 THR 0.725 0.017 60 PHE 0.690 0.007 62 GLY 0.761 0.055 64 SER 0.786 0.011 65 MET 0.800 0.020 66 ARG 0.821 0.009 67 ALA 0.810 0.005 68 ALA 0.813 0.009 70 GLN 0.814 0.006 71 ASP 0.816 0.007 72 LEU 0.806 0.003 73 VAL 0.811 0.012 74 GLU 0.804 0.004 75 ASN 0.808 0.009 76 ALA 0.785 0.003 77 GLY 0.792 0.012 79 THR 0.820 0.002 80 ASP 0.813 0.009 81 VAL 0.809 0.003 82 HIS 0.832 0.007 83 PHE 0.828 0.012 84 ASP 0.818 0.013 85 ALA 0.823 0.000 87 ALA 0.828 0.000 88 GLU 0.823 0.014 89 ASN 0.832 0.002 90 LEU 0.838 0.009 91 VAL 0.824 0.020 92 LEU 0.814 0.010 93 THR 0.824 0.001 94 LEU 0.833 0.020 95 GLN 0.828 0.003 96 GLU 0.818 0.002 97 LEU 0.811 0.016 98 ASN 0.807 0.002 99 VAL 0.816 0.012 100 SER 0.782 0.005 101 GLN 0.807 0.009 102 ASP 0.791 0.008 103 LEU 0.798 0.006 104 ILE 0.803 0.009 105 ASP 0.821 0.005 107 VAL 0.805 0.010 109 THR 0.811 0.010 111 VAL 0.803 0.007 112 GLY 0.799 0.008 113 SER 0.789 0.007 114 VAL 0.751 0.011 115 GLN 0.757 0.026 116 HIS 0.752 0.009 117 ARG 0.739 0.004 118 ASN 0.803 0.009 119 ASP 0.786 0.006 120 VAL 0.771 0.011 121 LEU 0.795 0.007 122 ASN 0.805 0.017 123 ARG 0.799 0.001 stop_ save_