data_16306 ####################### # 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 16306 _BMRB_flat_file_name bmr16306.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 Vuletich David A. . 2 Pond Matthew P. . 3 Falzone Christopher J. . 4 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" 672 "13C chemical shifts" 492 "15N chemical shifts" 138 "T1 relaxation values" 100 "T2 relaxation values" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-25 update author 'Add T1, T2 and NOE data' 2011-09-29 update BMRB 'Update ligand saveframes' 2010-04-09 update BMRB 'add related PDB entry' 2009-11-25 update BMRB 'complete entry citation' 2009-07-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16307 'in complex with HEM' 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 $HEB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details ; In this protein, the heme is modified: the vinyl of pyrrole B (carbon atoms CAB and CBB) becomes saturated. CAB carries one H (HAB2) and makes a link to NE2 of His 117 (this should be described in the "linkages" part of the deposition). CBB is a methyl group. ; 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 16307 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_HEB _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEB (HEME B/C)" _BMRB_code . _PDB_code HEB _Molecular_mass 618.503 _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 08:58:22 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 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 . ? NB NB N . 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 . ? NC NC N . 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 . ? ND ND N . 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 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HAB2 HAB2 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D 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 FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? SING CHD C4C ? ? DOUB CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB NB C1B ? ? SING NB C4B ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CAB HAB2 ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? DOUB C3C C4C ? ? SING C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING ND C1D ? ? DOUB ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 4 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' D2O 100 % . . '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_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 DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _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_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_CBCANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HMQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_DQF-COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_NOE_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $sample_2 save_ save_2D_15N_R1_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R1' _Sample_label $sample_2 save_ save_2D_15N_R2_26 _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 7.2 . 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 6.2 . 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-15N HSQC' '3D 1H-13C NOESY' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 $sample_4 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 4.27 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 65.2 0.3 1 7 4 3 LEU H H 8.7 0.01 1 8 4 3 LEU HA H 3.7 0.01 1 9 4 3 LEU HB2 H 1.55 0.01 1 10 4 3 LEU HB3 H 1.53 0.01 1 11 4 3 LEU HD1 H 0.57 0.01 1 12 4 3 LEU HD2 H 0.7 0.01 1 13 4 3 LEU HG H 1.31 0.01 1 14 4 3 LEU C C 177.0 0.3 1 15 4 3 LEU CA C 58.5 0.3 1 16 4 3 LEU CB C 42.4 0.3 1 17 4 3 LEU CD1 C 24.5 0.5 1 18 4 3 LEU CD2 C 25.6 0.5 1 19 4 3 LEU CG C 26.7 0.5 1 20 4 3 LEU N N 123.6 0.1 1 21 5 4 TYR H H 7.6 0.01 1 22 5 4 TYR HA H 3.78 0.01 1 23 5 4 TYR HB2 H 2.85 0.01 2 24 5 4 TYR HD1 H 6.94 0.01 3 25 5 4 TYR HD2 H 6.94 0.01 3 26 5 4 TYR HE1 H 6.86 0.01 3 27 5 4 TYR HE2 H 6.86 0.01 3 28 5 4 TYR C C 178.2 0.3 1 29 5 4 TYR CA C 60.9 0.3 1 30 5 4 TYR CB C 38.5 0.3 1 31 5 4 TYR CD1 C 133.0 0.4 3 32 5 4 TYR CD2 C 133.0 0.4 3 33 5 4 TYR CE1 C 118.5 0.4 3 34 5 4 TYR CE2 C 118.5 0.4 3 35 5 4 TYR N N 115.6 0.1 1 36 6 5 GLU H H 7.68 0.01 1 37 6 5 GLU HA H 3.94 0.01 1 38 6 5 GLU HB2 H 2.2 0.01 2 39 6 5 GLU C C 179.8 0.3 1 40 6 5 GLU CA C 59.0 0.3 1 41 6 5 GLU CB C 29.8 0.3 1 42 6 5 GLU N N 118.5 0.1 1 43 7 6 LYS H H 8.25 0.01 1 44 7 6 LYS HA H 4.01 0.01 1 45 7 6 LYS HB2 H 1.7 0.01 2 46 7 6 LYS C C 178.4 0.3 1 47 7 6 LYS CA C 58.9 0.3 1 48 7 6 LYS CB C 32.7 0.3 1 49 7 6 LYS N N 118.8 0.1 1 50 8 7 LEU H H 7.72 0.01 1 51 8 7 LEU HA H 4.2 0.01 1 52 8 7 LEU HB2 H 1.51 0.01 1 53 8 7 LEU HB3 H 1.26 0.01 1 54 8 7 LEU HD1 H 0.42 0.01 1 55 8 7 LEU HD2 H 0.63 0.01 1 56 8 7 LEU HG H 1.31 0.01 1 57 8 7 LEU C C 176.7 0.3 1 58 8 7 LEU CA C 55.1 0.3 1 59 8 7 LEU CB C 42.0 0.3 1 60 8 7 LEU CD1 C 25.6 0.5 1 61 8 7 LEU CD2 C 23.4 0.5 1 62 8 7 LEU CG C 27.3 0.5 1 63 8 7 LEU N N 115.2 0.1 1 64 9 8 GLY H H 7.29 0.01 1 65 9 8 GLY HA2 H 3.71 0.05 1 66 9 8 GLY HA3 H 4.29 0.05 1 67 9 8 GLY C C 175.4 0.3 1 68 9 8 GLY CA C 45.5 0.3 1 69 9 8 GLY N N 104.0 0.1 1 70 10 9 GLY H H 8.23 0.01 1 71 10 9 GLY HA2 H 3.22 0.01 1 72 10 9 GLY HA3 H 4.3 0.01 1 73 10 9 GLY C C 173.4 0.3 1 74 10 9 GLY CA C 44.2 0.3 1 75 10 9 GLY N N 109.2 0.1 1 76 11 10 ALA H H 8.52 0.01 1 77 11 10 ALA HA H 4.01 0.01 1 78 11 10 ALA HB H 1.52 0.01 1 79 11 10 ALA C C 179.3 0.3 1 80 11 10 ALA CA C 55.9 0.3 1 81 11 10 ALA CB C 18.6 0.3 1 82 11 10 ALA N N 122.3 0.1 1 83 12 11 ALA H H 8.49 0.01 1 84 12 11 ALA HA H 4.22 0.01 1 85 12 11 ALA HB H 1.45 0.01 1 86 12 11 ALA C C 180.6 0.3 1 87 12 11 ALA CA C 54.9 0.3 1 88 12 11 ALA CB C 17.7 0.3 1 89 12 11 ALA N N 119.2 0.1 1 90 13 12 ALA H H 7.47 0.01 1 91 13 12 ALA HA H 4.16 0.01 1 92 13 12 ALA HB H 1.38 0.01 1 93 13 12 ALA C C 180.5 0.3 1 94 13 12 ALA CA C 54.8 0.3 1 95 13 12 ALA CB C 19.0 0.3 1 96 13 12 ALA N N 121.3 0.1 1 97 14 13 VAL H H 7.91 0.01 1 98 14 13 VAL HA H 3.44 0.01 1 99 14 13 VAL HB H 2.12 0.01 1 100 14 13 VAL HG1 H 0.88 0.01 1 101 14 13 VAL HG2 H 0.64 0.01 1 102 14 13 VAL C C 177.4 0.3 1 103 14 13 VAL CA C 66.9 0.3 1 104 14 13 VAL CB C 31.7 0.3 1 105 14 13 VAL CG1 C 21.2 0.5 1 106 14 13 VAL CG2 C 24.0 0.5 1 107 14 13 VAL N N 119.2 0.1 1 108 15 14 ASP H H 8.37 0.01 1 109 15 14 ASP HA H 4.48 0.01 1 110 15 14 ASP HB2 H 2.8 0.01 2 111 15 14 ASP HB3 H 2.76 0.01 2 112 15 14 ASP C C 179.5 0.3 1 113 15 14 ASP CA C 58.0 0.3 1 114 15 14 ASP CB C 40.0 0.3 1 115 15 14 ASP N N 119.2 0.1 1 116 16 15 LEU H H 7.74 0.01 1 117 16 15 LEU HA H 4.3 0.01 1 118 16 15 LEU HB2 H 1.83 0.01 2 119 16 15 LEU HB3 H 1.79 0.01 2 120 16 15 LEU HD1 H 0.99 0.01 2 121 16 15 LEU HD2 H 0.99 0.01 2 122 16 15 LEU HG H 1.73 0.01 1 123 16 15 LEU C C 179.1 0.3 1 124 16 15 LEU CA C 57.9 0.3 1 125 16 15 LEU CB C 42.3 0.3 1 126 16 15 LEU CD1 C 24.5 0.5 2 127 16 15 LEU CD2 C 24.5 0.5 2 128 16 15 LEU CG C 27.1 0.5 1 129 16 15 LEU N N 120.3 0.1 1 130 17 16 ALA H H 8.25 0.01 1 131 17 16 ALA HA H 4.04 0.01 1 132 17 16 ALA HB H 1.45 0.01 1 133 17 16 ALA C C 179.7 0.3 1 134 17 16 ALA CA C 55.5 0.3 1 135 17 16 ALA CB C 18.2 0.3 1 136 17 16 ALA N N 122.3 0.1 1 137 18 17 VAL H H 9.16 0.01 1 138 18 17 VAL HA H 3.94 0.01 1 139 18 17 VAL HB H 2.55 0.01 1 140 18 17 VAL HG1 H 1.39 0.01 1 141 18 17 VAL HG2 H 1.42 0.01 1 142 18 17 VAL C C 177.9 0.3 1 143 18 17 VAL CA C 67.9 0.3 1 144 18 17 VAL CB C 31.7 0.3 1 145 18 17 VAL CG1 C 22.2 0.5 1 146 18 17 VAL CG2 C 24.5 0.5 1 147 18 17 VAL N N 118.8 0.1 1 148 19 18 GLU H H 8.22 0.01 1 149 19 18 GLU HA H 4.25 0.01 1 150 19 18 GLU HB2 H 2.37 0.02 2 151 19 18 GLU HB3 H 2.37 0.02 2 152 19 18 GLU HG2 H 2.53 0.01 2 153 19 18 GLU HG3 H 2.51 0.01 2 154 19 18 GLU C C 180.0 0.3 1 155 19 18 GLU CA C 60.2 0.3 1 156 19 18 GLU CB C 29.7 0.3 1 157 19 18 GLU CG C 36.0 0.5 1 158 19 18 GLU N N 119.8 0.1 1 159 20 19 LYS H H 8.37 0.01 1 160 20 19 LYS HA H 4.29 0.01 1 161 20 19 LYS HB2 H 2.17 0.01 1 162 20 19 LYS HB3 H 1.94 0.01 1 163 20 19 LYS C C 179.1 0.3 1 164 20 19 LYS CA C 59.1 0.3 1 165 20 19 LYS CB C 32.2 0.3 1 166 20 19 LYS N N 120.2 0.1 1 167 21 20 PHE H H 8.99 0.01 1 168 21 20 PHE HA H 4.79 0.01 1 169 21 20 PHE HB2 H 3.63 0.01 1 170 21 20 PHE HB3 H 3.48 0.01 1 171 21 20 PHE HD1 H 7.29 0.01 3 172 21 20 PHE HD2 H 7.29 0.01 3 173 21 20 PHE HE1 H 7.46 0.01 3 174 21 20 PHE HE2 H 7.46 0.01 3 175 21 20 PHE HZ H 5.97 0.01 1 176 21 20 PHE C C 177.4 0.3 1 177 21 20 PHE CA C 58.2 0.3 1 178 21 20 PHE CB C 40.0 0.3 1 179 21 20 PHE CD1 C 130.8 0.3 1 180 21 20 PHE CD2 C 130.8 0.3 1 181 21 20 PHE CE1 C 132.0 0.3 1 182 21 20 PHE CE2 C 132.0 0.3 1 183 21 20 PHE CZ C 129.8 0.3 1 184 21 20 PHE N N 122.5 0.2 1 185 22 21 TYR H H 9.5 0.01 1 186 22 21 TYR HA H 4.3 0.01 1 187 22 21 TYR HB2 H 3.47 0.01 2 188 22 21 TYR HB3 H 3.73 0.01 2 189 22 21 TYR HD1 H 7.51 0.01 3 190 22 21 TYR HD2 H 7.51 0.01 3 191 22 21 TYR HE1 H 7.07 0.01 3 192 22 21 TYR HE2 H 7.07 0.01 3 193 22 21 TYR C C 177.5 0.3 1 194 22 21 TYR CA C 60.8 0.3 1 195 22 21 TYR CB C 38.0 0.3 1 196 22 21 TYR CD1 C 134.5 0.4 3 197 22 21 TYR CD2 C 134.5 0.4 3 198 22 21 TYR CE1 C 118.7 0.4 3 199 22 21 TYR CE2 C 118.7 0.4 3 200 22 21 TYR N N 119.5 0.1 1 201 23 22 GLY H H 8.11 0.01 1 202 23 22 GLY HA2 H 3.49 0.01 2 203 23 22 GLY HA3 H 3.97 0.01 2 204 23 22 GLY C C 176.7 0.3 1 205 23 22 GLY CA C 46.8 0.3 1 206 23 22 GLY N N 106.8 0.1 1 207 24 23 LYS H H 8.12 0.01 1 208 24 23 LYS HA H 4.01 0.01 1 209 24 23 LYS HB2 H 1.99 0.01 2 210 24 23 LYS HB3 H 1.93 0.01 2 211 24 23 LYS C C 179.5 0.3 1 212 24 23 LYS CA C 60.1 0.3 1 213 24 23 LYS CB C 32.7 0.3 1 214 24 23 LYS N N 122.4 0.1 1 215 25 24 VAL H H 7.95 0.01 1 216 25 24 VAL HA H 3.12 0.01 1 217 25 24 VAL HB H 1.83 0.01 1 218 25 24 VAL HG1 H 0.26 0.01 1 219 25 24 VAL HG2 H 0.36 0.01 1 220 25 24 VAL C C 177.1 0.3 1 221 25 24 VAL CA C 67.0 0.3 1 222 25 24 VAL CB C 31.0 0.3 1 223 25 24 VAL CG1 C 21.9 0.5 1 224 25 24 VAL CG2 C 25.0 0.5 1 225 25 24 VAL N N 119.0 0.1 1 226 26 25 LEU H H 7.44 0.01 1 227 26 25 LEU HA H 3.93 0.01 1 228 26 25 LEU HB2 H 1.46 0.02 2 229 26 25 LEU HB3 H 1.46 0.02 2 230 26 25 LEU HD1 H 0.88 0.02 2 231 26 25 LEU HD2 H 0.94 0.02 2 232 26 25 LEU C C 178.4 0.3 1 233 26 25 LEU CA C 56.9 0.3 1 234 26 25 LEU CB C 41.9 0.3 1 235 26 25 LEU CD1 C 22.6 0.3 2 236 26 25 LEU CD2 C 22.5 0.3 2 237 26 25 LEU N N 116.7 0.1 1 238 27 26 ALA H H 7.13 0.01 1 239 27 26 ALA HA H 4.32 0.01 1 240 27 26 ALA HB H 1.39 0.01 1 241 27 26 ALA C C 176.7 0.3 1 242 27 26 ALA CA C 51.8 0.3 1 243 27 26 ALA CB C 19.2 0.3 1 244 27 26 ALA N N 118.8 0.1 1 245 28 27 ASP H H 7.26 0.01 1 246 28 27 ASP HA H 4.54 0.01 1 247 28 27 ASP HB2 H 2.63 0.01 1 248 28 27 ASP HB3 H 3.02 0.01 1 249 28 27 ASP C C 176.4 0.3 1 250 28 27 ASP CA C 53.2 0.3 1 251 28 27 ASP CB C 41.0 0.3 1 252 28 27 ASP N N 119.5 0.1 1 253 29 28 GLU H H 8.99 0.01 1 254 29 28 GLU HA H 4.07 0.01 1 255 29 28 GLU HB2 H 2.1 0.01 2 256 29 28 GLU HB3 H 2 0.01 2 257 29 28 GLU C C 177.5 0.3 1 258 29 28 GLU CA C 57.9 0.3 1 259 29 28 GLU CB C 29.3 0.3 1 260 29 28 GLU N N 128.3 0.1 1 261 30 29 ARG H H 8.64 0.01 1 262 30 29 ARG HA H 4.06 0.01 1 263 30 29 ARG HB2 H 1.73 0.01 1 264 30 29 ARG HB3 H 1.46 0.01 1 265 30 29 ARG HE H 8.24 0.02 1 266 30 29 ARG C C 178.2 0.3 1 267 30 29 ARG CA C 58.6 0.3 1 268 30 29 ARG CB C 31.3 0.3 1 269 30 29 ARG N N 117.3 0.1 1 270 30 29 ARG NE N 82.6 0.1 1 271 31 30 VAL H H 7.05 0.01 1 272 31 30 VAL HA H 4.52 0.01 1 273 31 30 VAL HB H 1.71 0.01 1 274 31 30 VAL HG1 H 0.52 0.01 1 275 31 30 VAL HG2 H 0.51 0.01 1 276 31 30 VAL C C 175.4 0.3 1 277 31 30 VAL CA C 59.8 0.3 1 278 31 30 VAL CB C 35.6 0.3 1 279 31 30 VAL CG1 C 23.0 0.5 1 280 31 30 VAL CG2 C 19.6 0.5 1 281 31 30 VAL N N 104.2 0.1 1 282 32 31 ASN H H 8.75 0.01 1 283 32 31 ASN HA H 3.97 0.01 1 284 32 31 ASN HB2 H 3.26 0.01 2 285 32 31 ASN HB3 H 2.89 0.01 2 286 32 31 ASN HD21 H 7.1 0.01 2 287 32 31 ASN HD22 H 6.64 0.01 2 288 32 31 ASN C C 178.9 0.3 1 289 32 31 ASN CA C 56.8 0.3 1 290 32 31 ASN CB C 36.1 0.3 1 291 32 31 ASN N N 122.8 0.1 1 292 32 31 ASN ND2 N 107.3 0.1 1 293 33 32 ARG H H 8.01 0.01 1 294 33 32 ARG HA H 3.91 0.01 1 295 33 32 ARG HB2 H 1.38 0.03 2 296 33 32 ARG HB3 H 1.38 0.03 2 297 33 32 ARG HD2 H 2.66 0.01 2 298 33 32 ARG HD3 H 2.56 0.01 2 299 33 32 ARG HG2 H 0.58 0.01 2 300 33 32 ARG HG3 H 0.02 0.01 2 301 33 32 ARG C C 177.2 0.3 1 302 33 32 ARG CA C 57.6 0.3 1 303 33 32 ARG CB C 28.3 0.3 1 304 33 32 ARG CD C 43.1 0.5 1 305 33 32 ARG CG C 25.5 0.5 1 306 33 32 ARG N N 120.3 0.1 1 307 34 33 PHE H H 6.96 0.01 1 308 34 33 PHE HA H 3.49 0.01 1 309 34 33 PHE HB2 H 1.31 0.01 1 310 34 33 PHE HB3 H 1.35 0.01 1 311 34 33 PHE HD1 H 6.46 0.01 3 312 34 33 PHE HD2 H 6.46 0.01 3 313 34 33 PHE HE1 H 6.35 0.01 3 314 34 33 PHE HE2 H 6.35 0.01 3 315 34 33 PHE HZ H 5.81 0.01 1 316 34 33 PHE C C 174.3 0.3 1 317 34 33 PHE CA C 59.7 0.3 1 318 34 33 PHE CB C 37.5 0.3 1 319 34 33 PHE CD1 C 130.1 0.3 3 320 34 33 PHE CD2 C 130.1 0.3 3 321 34 33 PHE CE1 C 131.3 0.3 3 322 34 33 PHE CE2 C 131.3 0.3 3 323 34 33 PHE CZ C 129.5 0.3 1 324 34 33 PHE N N 116.5 0.1 1 325 35 34 PHE H H 7.38 0.01 1 326 35 34 PHE HA H 4.65 0.01 1 327 35 34 PHE HB2 H 2.56 0.01 1 328 35 34 PHE HB3 H 3.71 0.01 1 329 35 34 PHE HD1 H 7.64 0.01 3 330 35 34 PHE HD2 H 7.64 0.01 3 331 35 34 PHE HE1 H 8.06 0.01 3 332 35 34 PHE HE2 H 8.06 0.01 3 333 35 34 PHE HZ H 5.66 0.01 1 334 35 34 PHE C C 176.3 0.3 1 335 35 34 PHE CA C 58.5 0.3 1 336 35 34 PHE CB C 41.7 0.3 1 337 35 34 PHE CD1 C 133.7 0.4 3 338 35 34 PHE CD2 C 133.7 0.4 3 339 35 34 PHE CE1 C 131.5 0.4 3 340 35 34 PHE CE2 C 131.5 0.4 3 341 35 34 PHE CZ C 129.7 0.4 1 342 35 34 PHE N N 113.3 0.1 1 343 36 35 VAL H H 7.32 0.01 1 344 36 35 VAL HA H 3.95 0.01 1 345 36 35 VAL HB H 2.04 0.01 1 346 36 35 VAL HG1 H 0.85 0.01 2 347 36 35 VAL HG2 H 0.9 0.01 2 348 36 35 VAL C C 175.7 0.3 1 349 36 35 VAL CA C 64.8 0.3 1 350 36 35 VAL CB C 31.8 0.3 1 351 36 35 VAL CG1 C 19.6 0.5 2 352 36 35 VAL CG2 C 20.5 0.5 2 353 36 35 VAL N N 117.3 0.1 1 354 37 36 ASN H H 8.38 0.01 1 355 37 36 ASN HA H 4.94 0.01 1 356 37 36 ASN HB2 H 2.59 0.01 1 357 37 36 ASN HB3 H 2.94 0.01 1 358 37 36 ASN HD21 H 7.52 0.01 1 359 37 36 ASN HD22 H 6.79 0.01 1 360 37 36 ASN C C 174.7 0.3 1 361 37 36 ASN CA C 53.2 0.3 1 362 37 36 ASN CB C 38.5 0.3 1 363 37 36 ASN N N 117.9 0.1 1 364 37 36 ASN ND2 N 114.1 0.1 1 365 38 37 THR H H 7.89 0.01 1 366 38 37 THR HA H 4.61 0.01 1 367 38 37 THR HB H 4.6 0.01 1 368 38 37 THR HG2 H 1.83 0.01 1 369 38 37 THR C C 174.4 0.3 1 370 38 37 THR CA C 61.9 0.3 1 371 38 37 THR CB C 71.0 0.3 1 372 38 37 THR CG2 C 22.8 0.5 1 373 38 37 THR N N 116.7 0.1 1 374 39 38 ASP H H 9 0.01 1 375 39 38 ASP HA H 4.7 0.01 1 376 39 38 ASP HB2 H 3.06 0.01 1 377 39 38 ASP HB3 H 2.88 0.01 1 378 39 38 ASP C C 176.9 0.3 1 379 39 38 ASP CA C 54.9 0.3 1 380 39 38 ASP CB C 42.4 0.3 1 381 39 38 ASP N N 126.4 0.1 1 382 40 39 MET H H 9.04 0.01 1 383 40 39 MET HA H 4.41 0.01 1 384 40 39 MET HB2 H 2.32 0.01 1 385 40 39 MET HB3 H 2.47 0.01 1 386 40 39 MET HE H 2.27 0.01 1 387 40 39 MET HG2 H 2.83 0.01 2 388 40 39 MET HG3 H 2.66 0.01 2 389 40 39 MET C C 178.1 0.3 1 390 40 39 MET CA C 60.3 0.3 1 391 40 39 MET CB C 32.7 0.3 1 392 40 39 MET CE C 16.8 0.5 1 393 40 39 MET CG C 31.6 0.5 1 394 40 39 MET N N 123.3 0.1 1 395 41 40 ALA H H 8.76 0.01 1 396 41 40 ALA HA H 4.4 0.01 1 397 41 40 ALA HB H 1.71 0.01 1 398 41 40 ALA C C 181.8 0.3 1 399 41 40 ALA CA C 55.8 0.3 1 400 41 40 ALA CB C 18.2 0.3 1 401 41 40 ALA N N 121.1 0.1 1 402 42 41 LYS H H 8.36 0.01 1 403 42 41 LYS HA H 4.91 0.01 1 404 42 41 LYS HB2 H 2.43 0.01 2 405 42 41 LYS HB3 H 2.54 0.01 2 406 42 41 LYS HG2 H 2.08 0.01 2 407 42 41 LYS HG3 H 1.96 0.01 2 408 42 41 LYS C C 181.0 0.3 1 409 42 41 LYS CA C 59.6 0.3 1 410 42 41 LYS CB C 33.0 0.3 1 411 42 41 LYS CG C 26.2 0.5 1 412 42 41 LYS N N 120.9 0.1 1 413 43 42 GLN H H 9.27 0.01 1 414 43 42 GLN HA H 5.83 0.01 1 415 43 42 GLN HB2 H 3.17 0.01 2 416 43 42 GLN HB3 H 3.17 0.01 2 417 43 42 GLN HE21 H 7.6 0.01 1 418 43 42 GLN HE22 H 6.67 0.01 1 419 43 42 GLN HG2 H 2.94 0.01 1 420 43 42 GLN HG3 H 3.28 0.01 1 421 43 42 GLN C C 179.9 0.3 1 422 43 42 GLN CA C 61.8 0.3 1 423 43 42 GLN CB C 30.5 0.3 1 424 43 42 GLN CG C 36.6 0.5 1 425 43 42 GLN N N 122.7 0.1 1 426 43 42 GLN NE2 N 111.3 0.1 1 427 44 43 LYS H H 9.05 0.01 1 428 44 43 LYS HA H 4.55 0.01 1 429 44 43 LYS HB2 H 2.1 0.01 2 430 44 43 LYS HB3 H 2.18 0.01 2 431 44 43 LYS HD2 H 1.66 0.01 2 432 44 43 LYS HD3 H 1.66 0.01 2 433 44 43 LYS HE2 H 2.51 0.01 2 434 44 43 LYS HE3 H 2.51 0.01 2 435 44 43 LYS HG2 H 1.5 0.01 2 436 44 43 LYS HG3 H 1.17 0.01 2 437 44 43 LYS C C 179.6 0.3 1 438 44 43 LYS CA C 61.8 0.3 1 439 44 43 LYS CB C 32.4 0.3 1 440 44 43 LYS CD C 29.7 0.3 1 441 44 43 LYS CE C 41.5 0.3 1 442 44 43 LYS CG C 27.4 0.3 1 443 44 43 LYS N N 119.8 0.1 1 444 45 44 GLN H H 9.09 0.01 1 445 45 44 GLN HA H 4.82 0.01 1 446 45 44 GLN HB2 H 2.96 0.01 2 447 45 44 GLN HB3 H 3.15 0.01 2 448 45 44 GLN HE21 H 8.31 0.01 2 449 45 44 GLN HE22 H 7.14 0.01 2 450 45 44 GLN HG2 H 3.15 0.01 2 451 45 44 GLN HG3 H 2.96 0.01 2 452 45 44 GLN C C 179.7 0.3 1 453 45 44 GLN CA C 59.5 0.3 1 454 45 44 GLN CB C 28.9 0.3 1 455 45 44 GLN CG C 33.9 0.5 1 456 45 44 GLN N N 119.8 0.1 1 457 45 44 GLN NE2 N 116.8 0.1 1 458 46 45 HIS H H 11.04 0.01 1 459 46 45 HIS HA H 9.41 0.01 1 460 46 45 HIS HB2 H 11.84 0.01 2 461 46 45 HIS HB3 H 9.2 0.01 2 462 46 45 HIS HD1 H 13.04 0.01 1 463 46 45 HIS C C 181.4 0.3 1 464 46 45 HIS CA C 82.5 0.3 1 465 46 45 HIS CB C 23.6 0.3 1 466 46 45 HIS N N 122.2 0.1 1 467 46 45 HIS ND1 N 142.5 0.1 1 468 47 46 GLN H H 10.66 0.01 1 469 47 46 GLN HA H 6.96 0.01 1 470 47 46 GLN HB2 H 3.35 0.01 1 471 47 46 GLN HB3 H 2.85 0.01 1 472 47 46 GLN HE21 H 8.45 0.01 2 473 47 46 GLN HE22 H 5.7 0.01 2 474 47 46 GLN HG2 H 2.7 0.01 2 475 47 46 GLN HG3 H 1.78 0.01 2 476 47 46 GLN C C 179.9 0.3 1 477 47 46 GLN CA C 58.9 0.3 1 478 47 46 GLN CB C 29.3 0.3 1 479 47 46 GLN CG C 33.8 0.5 1 480 47 46 GLN N N 124.6 0.1 1 481 47 46 GLN NE2 N 111.9 0.1 1 482 48 47 LYS H H 9.82 0.01 1 483 48 47 LYS HA H 4.58 0.01 1 484 48 47 LYS HB2 H 2.45 0.01 1 485 48 47 LYS HB3 H 2.82 0.01 1 486 48 47 LYS HD2 H 2 0.01 2 487 48 47 LYS HD3 H 2 0.01 2 488 48 47 LYS HG2 H 1.8 0.01 2 489 48 47 LYS HG3 H 1.54 0.01 2 490 48 47 LYS C C 180.2 0.3 1 491 48 47 LYS CA C 61.2 0.3 1 492 48 47 LYS CB C 32.7 0.3 1 493 48 47 LYS CD C 30.1 0.3 1 494 48 47 LYS CG C 25.7 0.3 1 495 48 47 LYS N N 123.7 0.1 1 496 49 48 ASP H H 10.5 0.01 1 497 49 48 ASP HA H 4.56 0.01 1 498 49 48 ASP HB2 H 3.93 0.01 1 499 49 48 ASP HB3 H 1.7 0.01 1 500 49 48 ASP C C 177.6 0.3 1 501 49 48 ASP CA C 58.8 0.3 1 502 49 48 ASP CB C 40.4 0.3 1 503 49 48 ASP N N 126.7 0.1 1 504 50 49 PHE H H 10.57 0.01 1 505 50 49 PHE HA H 2.74 0.01 1 506 50 49 PHE HB2 H 4.01 0.01 1 507 50 49 PHE HB3 H 4.35 0.01 1 508 50 49 PHE HD1 H 3.76 0.01 3 509 50 49 PHE HD2 H 3.76 0.01 3 510 50 49 PHE HE1 H 4.54 0.01 3 511 50 49 PHE HE2 H 4.54 0.01 3 512 50 49 PHE HZ H 5.55 0.01 1 513 50 49 PHE C C 177.1 0.3 1 514 50 49 PHE CA C 61.2 0.3 1 515 50 49 PHE CB C 40.4 0.3 1 516 50 49 PHE CE1 C 129.7 0.4 3 517 50 49 PHE CE2 C 129.7 0.4 3 518 50 49 PHE CZ C 130.2 0.4 1 519 50 49 PHE N N 122.5 0.1 1 520 51 50 MET H H 8.68 0.01 1 521 51 50 MET HA H 3.86 0.01 1 522 51 50 MET HB2 H 2.36 0.01 2 523 51 50 MET HB3 H 2.54 0.01 2 524 51 50 MET HE H 1.98 0.01 1 525 51 50 MET HG2 H 2.71 0.01 2 526 51 50 MET HG3 H 2.38 0.01 2 527 51 50 MET C C 176.8 0.3 1 528 51 50 MET CA C 59.8 0.3 1 529 51 50 MET CB C 33.7 0.3 1 530 51 50 MET CE C 16.9 0.3 1 531 51 50 MET CG C 32.7 0.3 1 532 51 50 MET N N 117.1 0.1 1 533 52 51 THR H H 9.04 0.01 1 534 52 51 THR HA H 3.76 0.01 1 535 52 51 THR HB H 4.63 0.01 1 536 52 51 THR HG2 H 1.34 0.01 1 537 52 51 THR C C 176.8 0.3 1 538 52 51 THR CA C 67.5 0.3 1 539 52 51 THR CB C 68.6 0.3 1 540 52 51 THR CG2 C 21.1 0.5 1 541 52 51 THR N N 116.7 0.1 1 542 53 52 TYR H H 8.02 0.01 1 543 53 52 TYR HA H 3.29 0.01 1 544 53 52 TYR HB2 H 1.94 0.01 1 545 53 52 TYR HB3 H 2.36 0.01 1 546 53 52 TYR HD1 H 6.09 0.01 3 547 53 52 TYR HD2 H 6.09 0.01 3 548 53 52 TYR HE1 H 6.47 0.01 3 549 53 52 TYR HE2 H 6.47 0.01 3 550 53 52 TYR C C 176.3 0.3 1 551 53 52 TYR CA C 62.0 0.3 1 552 53 52 TYR CB C 38.0 0.3 1 553 53 52 TYR CD1 C 132.3 0.4 3 554 53 52 TYR CD2 C 132.3 0.4 3 555 53 52 TYR CE1 C 118.3 0.4 3 556 53 52 TYR CE2 C 118.3 0.4 3 557 53 52 TYR N N 123.4 0.1 1 558 54 53 ALA H H 7.73 0.01 1 559 54 53 ALA HA H 3.47 0.01 1 560 54 53 ALA HB H 1.11 0.01 1 561 54 53 ALA C C 175.1 0.3 1 562 54 53 ALA CA C 54.4 0.3 1 563 54 53 ALA CB C 19.2 0.3 1 564 54 53 ALA N N 119.2 0.1 1 565 55 54 PHE H H 7.5 0.01 1 566 55 54 PHE HA H 4.41 0.01 1 567 55 54 PHE HB2 H 2.9 0.01 1 568 55 54 PHE HB3 H 3.28 0.01 1 569 55 54 PHE HD1 H 7.26 0.01 3 570 55 54 PHE HD2 H 7.26 0.01 3 571 55 54 PHE HE1 H 7 0.01 3 572 55 54 PHE HE2 H 7 0.01 3 573 55 54 PHE HZ H 6.95 0.01 1 574 55 54 PHE C C 176.3 0.3 1 575 55 54 PHE CA C 57.0 0.3 1 576 55 54 PHE CB C 38.3 0.3 1 577 55 54 PHE CD1 C 132.0 0.3 3 578 55 54 PHE CD2 C 132.0 0.3 3 579 55 54 PHE CE1 C 130.3 0.3 3 580 55 54 PHE CE2 C 130.3 0.3 3 581 55 54 PHE CZ C 128.6 0.3 1 582 55 54 PHE N N 110.4 0.1 1 583 56 55 GLY H H 7.98 0.01 1 584 56 55 GLY HA2 H 3.54 0.01 1 585 56 55 GLY HA3 H 4.29 0.01 1 586 56 55 GLY C C 175.5 0.3 1 587 56 55 GLY CA C 45.4 0.3 1 588 56 55 GLY N N 106.6 0.1 1 589 57 56 GLY H H 8.35 0.01 1 590 57 56 GLY HA2 H 4.14 0.01 2 591 57 56 GLY HA3 H 3.17 0.01 2 592 57 56 GLY C C 175.4 0.3 1 593 57 56 GLY CA C 46.7 0.3 1 594 57 56 GLY N N 112.8 0.1 1 595 58 57 THR H H 7.51 0.01 1 596 58 57 THR HA H 3.72 0.01 1 597 58 57 THR HB H 3.96 0.01 1 598 58 57 THR HG2 H 0.41 0.01 1 599 58 57 THR C C 176.1 0.3 1 600 58 57 THR CA C 62.9 0.3 1 601 58 57 THR CB C 68.5 0.5 1 602 58 57 THR CG2 C 20.8 0.5 1 603 58 57 THR N N 111.1 0.1 1 604 59 58 ASP H H 8.41 0.01 1 605 59 58 ASP N N 121.5 0.1 1 606 60 59 ARG H H 7.04 0.01 1 607 60 59 ARG N N 116.7 0.1 1 608 61 60 PHE H H 7.41 0.01 1 609 61 60 PHE HA H 4.41 0.01 1 610 61 60 PHE HB2 H 2.45 0.01 2 611 61 60 PHE HB3 H 2.39 0.01 2 612 61 60 PHE HD1 H 6.85 0.01 3 613 61 60 PHE HD2 H 6.85 0.01 3 614 61 60 PHE HE1 H 6.52 0.01 3 615 61 60 PHE HE2 H 6.52 0.01 3 616 61 60 PHE HZ H 6.41 0.01 1 617 61 60 PHE CA C 54.0 0.3 1 618 61 60 PHE CB C 39.0 0.3 1 619 61 60 PHE CD1 C 132.2 0.4 3 620 61 60 PHE CD2 C 132.2 0.4 3 621 61 60 PHE CE1 C 130.6 0.4 3 622 61 60 PHE CE2 C 130.6 0.4 3 623 61 60 PHE CZ C 129.4 0.4 1 624 61 60 PHE N N 117.9 0.1 1 625 63 62 GLY H H 8.94 0.02 1 626 63 62 GLY N N 112.9 0.1 1 627 66 65 MET H H 8.87 0.01 1 628 66 65 MET HA H 5.64 0.01 1 629 66 65 MET HB2 H 3.66 0.01 1 630 66 65 MET HB3 H 4.09 0.01 1 631 66 65 MET HE H -0.09 0.01 1 632 66 65 MET HG2 H 2.49 0.01 1 633 66 65 MET HG3 H 3.43 0.01 1 634 66 65 MET C C 181.5 0.3 1 635 66 65 MET CA C 58.3 0.3 1 636 66 65 MET CB C 36.9 0.3 1 637 66 65 MET CE C 18.5 0.5 1 638 66 65 MET CG C 33.8 0.5 1 639 66 65 MET N N 122.7 0.1 1 640 67 66 ARG H H 9.63 0.01 1 641 67 66 ARG HA H 6.34 0.01 1 642 67 66 ARG HB2 H 2.57 0.02 2 643 67 66 ARG HB3 H 2.6 0.02 2 644 67 66 ARG HD2 H 3.75 0.01 2 645 67 66 ARG HD3 H 3.64 0.01 2 646 67 66 ARG HE H 8.02 0.01 1 647 67 66 ARG HG2 H 2.64 0.01 2 648 67 66 ARG HG3 H 2.55 0.01 2 649 67 66 ARG C C 180.1 0.3 1 650 67 66 ARG CA C 60.0 0.3 1 651 67 66 ARG CB C 31.8 0.3 1 652 67 66 ARG CG C 29.4 0.5 1 653 67 66 ARG N N 125.6 0.1 1 654 67 66 ARG NE N 84.7 0.1 1 655 68 67 ALA H H 8.04 0.01 1 656 68 67 ALA HA H 4.66 0.01 1 657 68 67 ALA HB H 1.62 0.01 1 658 68 67 ALA C C 181.0 0.3 1 659 68 67 ALA CA C 55.5 0.3 1 660 68 67 ALA CB C 18.5 0.3 1 661 68 67 ALA N N 121.5 0.1 1 662 69 68 ALA H H 8.86 0.01 1 663 69 68 ALA HA H 3.32 0.01 1 664 69 68 ALA HB H -0.81 0.01 1 665 69 68 ALA C C 178.7 0.3 1 666 69 68 ALA CA C 53.4 0.3 1 667 69 68 ALA CB C 16.2 0.3 1 668 69 68 ALA N N 116.7 0.1 1 669 70 69 HIS H H 9.68 0.01 1 670 70 69 HIS HA H 6.42 0.01 1 671 70 69 HIS HB2 H 9.92 0.01 2 672 70 69 HIS HB3 H 9.45 0.01 2 673 70 69 HIS HD1 H 15.97 0.01 1 674 70 69 HIS C C 174.9 0.3 1 675 70 69 HIS CA C 71.7 0.3 1 676 70 69 HIS CB C 24.5 0.3 1 677 70 69 HIS N N 113.4 0.1 1 678 70 69 HIS ND1 N 135.8 0.1 1 679 71 70 GLN H H 8.54 0.01 1 680 71 70 GLN HA H 4.94 0.01 1 681 71 70 GLN HB2 H 3.07 0.01 2 682 71 70 GLN HB3 H 2.5 0.01 2 683 71 70 GLN HE21 H 7.99 0.01 2 684 71 70 GLN HE22 H 6.88 0.01 2 685 71 70 GLN HG2 H 2.78 0.01 2 686 71 70 GLN HG3 H 2.65 0.01 2 687 71 70 GLN C C 178.1 0.3 1 688 71 70 GLN CA C 61.4 0.3 1 689 71 70 GLN CB C 28.9 0.3 1 690 71 70 GLN CG C 33.3 0.5 1 691 71 70 GLN N N 124.7 0.1 1 692 71 70 GLN NE2 N 111.8 0.1 1 693 72 71 ASP H H 9.07 0.01 1 694 72 71 ASP HA H 4.55 0.01 1 695 72 71 ASP HB2 H 2.61 0.01 1 696 72 71 ASP HB3 H 2.48 0.01 1 697 72 71 ASP C C 178.9 0.3 1 698 72 71 ASP CA C 57.8 0.3 1 699 72 71 ASP CB C 41.4 0.3 1 700 72 71 ASP N N 119.6 0.1 1 701 73 72 LEU H H 7.76 0.01 1 702 73 72 LEU HA H 4.02 0.01 1 703 73 72 LEU HB2 H 2.53 0.01 1 704 73 72 LEU HB3 H 0.97 0.01 1 705 73 72 LEU HD1 H -0.8 0.01 1 706 73 72 LEU HD2 H 0.11 0.01 1 707 73 72 LEU HG H 1.62 0.01 1 708 73 72 LEU C C 180.5 0.3 1 709 73 72 LEU CA C 56.7 0.3 1 710 73 72 LEU CB C 42.9 0.3 1 711 73 72 LEU CD1 C 26.9 0.5 1 712 73 72 LEU CD2 C 22.5 0.5 1 713 73 72 LEU CG C 25.7 0.5 1 714 73 72 LEU N N 117.8 0.1 1 715 74 73 VAL H H 8.2 0.01 1 716 74 73 VAL HA H 4 0.01 1 717 74 73 VAL HB H 2.82 0.01 1 718 74 73 VAL HG1 H 1.43 0.01 1 719 74 73 VAL HG2 H 2.02 0.01 1 720 74 73 VAL C C 178.7 0.3 1 721 74 73 VAL CA C 66.7 0.3 1 722 74 73 VAL CB C 33.2 0.3 1 723 74 73 VAL CG1 C 21.8 0.5 1 724 74 73 VAL CG2 C 24.6 0.5 1 725 74 73 VAL N N 120.7 0.1 1 726 75 74 GLU H H 8.72 0.01 1 727 75 74 GLU HA H 4.23 0.01 1 728 75 74 GLU HB2 H 2.13 0.03 2 729 75 74 GLU HB3 H 2.13 0.03 2 730 75 74 GLU HG2 H 2.66 0.01 2 731 75 74 GLU HG3 H 2.46 0.01 2 732 75 74 GLU C C 178.5 0.3 1 733 75 74 GLU CA C 59.5 0.3 1 734 75 74 GLU CB C 30.8 0.3 1 735 75 74 GLU N N 117.5 0.1 1 736 76 75 ASN H H 8.6 0.01 1 737 76 75 ASN HA H 5.11 0.01 1 738 76 75 ASN HB2 H 2.73 0.01 2 739 76 75 ASN HB3 H 2.78 0.01 2 740 76 75 ASN HD21 H 7.93 0.01 2 741 76 75 ASN HD22 H 7.09 0.01 2 742 76 75 ASN C C 176.0 0.3 1 743 76 75 ASN CA C 53.8 0.3 1 744 76 75 ASN CB C 40.5 0.3 1 745 76 75 ASN N N 112.1 0.1 1 746 76 75 ASN ND2 N 116.2 0.1 1 747 77 76 ALA H H 7.38 0.01 1 748 77 76 ALA HA H 4.76 0.01 1 749 77 76 ALA HB H 1.37 0.01 1 750 77 76 ALA C C 177.6 0.3 1 751 77 76 ALA CA C 51.3 0.3 1 752 77 76 ALA CB C 20.6 0.3 1 753 77 76 ALA N N 121.1 0.1 1 754 78 77 GLY H H 7.76 0.01 1 755 78 77 GLY HA2 H 3.96 0.01 2 756 78 77 GLY HA3 H 3.87 0.01 2 757 78 77 GLY C C 174.8 0.3 1 758 78 77 GLY CA C 47.0 0.3 1 759 78 77 GLY N N 107.3 0.1 1 760 79 78 LEU H H 7.46 0.01 1 761 79 78 LEU HA H 4.11 0.01 1 762 79 78 LEU HB2 H 0.53 0.01 1 763 79 78 LEU HB3 H 1.59 0.01 1 764 79 78 LEU HD1 H -0.69 0.01 1 765 79 78 LEU HD2 H 1.08 0.01 1 766 79 78 LEU HG H 1.39 0.01 1 767 79 78 LEU C C 176.9 0.3 1 768 79 78 LEU CA C 56.3 0.3 1 769 79 78 LEU CB C 41.4 0.3 1 770 79 78 LEU CD1 C 25.7 0.5 1 771 79 78 LEU CD2 C 26.5 0.5 1 772 79 78 LEU CG C 26.6 0.5 1 773 79 78 LEU N N 120.7 0.1 1 774 80 79 THR H H 11.07 0.01 1 775 80 79 THR HA H 4.9 0.01 1 776 80 79 THR HB H 4.36 0.01 1 777 80 79 THR HG2 H 1.4 0.01 1 778 80 79 THR C C 175.5 0.3 1 779 80 79 THR CA C 60.9 0.3 1 780 80 79 THR CB C 69.9 0.3 1 781 80 79 THR CG2 C 20.3 0.3 1 782 80 79 THR N N 126.5 0.1 1 783 81 80 ASP H H 8.9 0.01 1 784 81 80 ASP HA H 3.95 0.01 1 785 81 80 ASP HB2 H 2.55 0.01 1 786 81 80 ASP HB3 H 2.38 0.01 1 787 81 80 ASP C C 177.2 0.3 1 788 81 80 ASP CA C 59.0 0.3 1 789 81 80 ASP CB C 41.4 0.3 1 790 81 80 ASP N N 121.3 0.1 1 791 82 81 VAL H H 7.85 0.01 1 792 82 81 VAL HA H 3.8 0.01 1 793 82 81 VAL HB H 1.72 0.01 1 794 82 81 VAL HG1 H 0.35 0.01 1 795 82 81 VAL HG2 H 0.61 0.01 1 796 82 81 VAL C C 176.9 0.3 1 797 82 81 VAL CA C 64.4 0.3 1 798 82 81 VAL CB C 30.8 0.3 1 799 82 81 VAL CG1 C 18.8 0.5 1 800 82 81 VAL CG2 C 20.7 0.5 1 801 82 81 VAL N N 114.4 0.1 1 802 83 82 HIS H H 6.67 0.01 1 803 83 82 HIS HA H 3.6 0.01 1 804 83 82 HIS HB2 H 2.78 0.01 1 805 83 82 HIS HB3 H 2.19 0.01 1 806 83 82 HIS HD2 H 7.23 0.01 1 807 83 82 HIS HE1 H 7.79 0.01 1 808 83 82 HIS C C 176.7 0.3 1 809 83 82 HIS CA C 59.4 0.3 1 810 83 82 HIS CB C 32.2 0.3 1 811 83 82 HIS CD2 C 116.5 0.4 1 812 83 82 HIS CE1 C 139.2 0.4 1 813 83 82 HIS N N 121.2 0.1 1 814 84 83 PHE H H 7.08 0.01 1 815 84 83 PHE HA H 2.72 0.01 1 816 84 83 PHE HB2 H 2.28 0.01 1 817 84 83 PHE HB3 H 3.31 0.01 1 818 84 83 PHE HD1 H 6.88 0.01 3 819 84 83 PHE HD2 H 6.88 0.01 3 820 84 83 PHE HE1 H 7.08 0.01 3 821 84 83 PHE HE2 H 7.08 0.01 3 822 84 83 PHE HZ H 7.46 0.01 1 823 84 83 PHE C C 176.8 0.3 1 824 84 83 PHE CA C 60.6 0.3 1 825 84 83 PHE CB C 40.0 0.3 1 826 84 83 PHE CD1 C 132.1 0.3 3 827 84 83 PHE CD2 C 132.1 0.3 3 828 84 83 PHE CE1 C 130.7 0.3 3 829 84 83 PHE CE2 C 130.7 0.3 3 830 84 83 PHE N N 119.6 0.1 1 831 85 84 ASP H H 8.52 0.01 1 832 85 84 ASP HA H 4.16 0.01 1 833 85 84 ASP HB2 H 2.53 0.01 2 834 85 84 ASP HB3 H 2.45 0.01 2 835 85 84 ASP C C 178.3 0.3 1 836 85 84 ASP CA C 57.1 0.3 1 837 85 84 ASP CB C 39.5 0.3 1 838 85 84 ASP N N 117.5 0.1 1 839 86 85 ALA H H 7.56 0.01 1 840 86 85 ALA HA H 3.82 0.01 1 841 86 85 ALA HB H 1.08 0.01 1 842 86 85 ALA C C 179.3 0.3 1 843 86 85 ALA CA C 55.1 0.3 1 844 86 85 ALA CB C 17.7 0.3 1 845 86 85 ALA N N 121.9 0.1 1 846 87 86 ILE H H 7.08 0.01 1 847 87 86 ILE HA H 3.19 0.01 1 848 87 86 ILE HB H 0.23 0.01 1 849 87 86 ILE HD1 H -1.23 0.01 1 850 87 86 ILE HG12 H -0.42 0.01 1 851 87 86 ILE HG13 H 0.23 0.01 1 852 87 86 ILE HG2 H -1.01 0.01 1 853 87 86 ILE C C 176.1 0.3 1 854 87 86 ILE CA C 65.6 0.3 1 855 87 86 ILE CB C 36.1 0.3 1 856 87 86 ILE CD1 C 11.9 0.5 1 857 87 86 ILE CG1 C 28.3 0.5 1 858 87 86 ILE CG2 C 15.9 0.5 1 859 87 86 ILE N N 116.2 0.1 1 860 88 87 ALA H H 6.93 0.01 1 861 88 87 ALA HA H 3.48 0.01 1 862 88 87 ALA HB H 1.15 0.01 1 863 88 87 ALA C C 178.8 0.3 1 864 88 87 ALA CA C 55.7 0.3 1 865 88 87 ALA CB C 17.2 0.3 1 866 88 87 ALA N N 123.5 0.1 1 867 89 88 GLU H H 8.14 0.01 1 868 89 88 GLU HA H 3.74 0.01 1 869 89 88 GLU HB2 H 2.04 0.01 2 870 89 88 GLU HB3 H 1.97 0.01 2 871 89 88 GLU C C 178.6 0.3 1 872 89 88 GLU CA C 59.2 0.3 1 873 89 88 GLU CB C 29.8 0.3 1 874 89 88 GLU N N 119.2 0.1 1 875 90 89 ASN H H 7.6 0.01 1 876 90 89 ASN HA H 4.4 0.01 1 877 90 89 ASN HB2 H 2.7 0.01 1 878 90 89 ASN HB3 H 2.33 0.01 1 879 90 89 ASN HD21 H 5.36 0.01 2 880 90 89 ASN HD22 H 9.19 0.01 2 881 90 89 ASN C C 178.0 0.3 1 882 90 89 ASN CA C 56.7 0.3 1 883 90 89 ASN CB C 39.0 0.3 1 884 90 89 ASN N N 115.6 0.1 1 885 90 89 ASN ND2 N 113.6 0.1 1 886 91 90 LEU H H 7.69 0.01 1 887 91 90 LEU HA H 3.34 0.01 1 888 91 90 LEU HB2 H 0.63 0.01 1 889 91 90 LEU HB3 H 1.86 0.01 1 890 91 90 LEU HD1 H 0.34 0.01 1 891 91 90 LEU HD2 H 1.09 0.01 1 892 91 90 LEU HG H 0.57 0.01 1 893 91 90 LEU C C 177.1 0.3 1 894 91 90 LEU CA C 58.0 0.3 1 895 91 90 LEU CB C 39.0 0.3 1 896 91 90 LEU CD1 C 22.9 0.5 1 897 91 90 LEU CD2 C 26.8 0.5 1 898 91 90 LEU CG C 26.7 0.5 1 899 91 90 LEU N N 125.1 0.1 1 900 92 91 VAL H H 7.84 0.01 1 901 92 91 VAL HA H 3.12 0.01 1 902 92 91 VAL HB H 2.06 0.01 1 903 92 91 VAL HG1 H 0.77 0.01 1 904 92 91 VAL HG2 H 0.77 0.01 1 905 92 91 VAL C C 177.9 0.3 1 906 92 91 VAL CA C 68.4 0.3 1 907 92 91 VAL CB C 31.3 0.3 1 908 92 91 VAL CG1 C 20.7 0.5 1 909 92 91 VAL CG2 C 23.0 0.5 1 910 92 91 VAL N N 121.8 0.1 1 911 93 92 LEU H H 8.53 0.01 1 912 93 92 LEU HA H 4.1 0.01 1 913 93 92 LEU HB2 H 1.71 0.01 2 914 93 92 LEU HB3 H 1.45 0.01 2 915 93 92 LEU HD1 H 0.85 0.01 2 916 93 92 LEU HD2 H 0.85 0.01 2 917 93 92 LEU HG H 1.74 0.01 1 918 93 92 LEU C C 179.8 0.3 1 919 93 92 LEU CA C 57.8 0.3 1 920 93 92 LEU CB C 41.9 0.3 1 921 93 92 LEU CD1 C 22.2 0.5 2 922 93 92 LEU CD2 C 25.0 0.5 2 923 93 92 LEU CG C 26.6 0.5 1 924 93 92 LEU N N 117.7 0.1 1 925 94 93 THR H H 7.48 0.01 1 926 94 93 THR HA H 3.54 0.01 1 927 94 93 THR HB H 4.55 0.01 1 928 94 93 THR HG2 H 1.24 0.01 1 929 94 93 THR C C 175.3 0.3 1 930 94 93 THR CA C 68.4 0.3 1 931 94 93 THR CB C 68.4 0.3 1 932 94 93 THR CG2 C 21.2 0.5 1 933 94 93 THR N N 116.0 0.1 1 934 95 94 LEU H H 7.88 0.01 1 935 95 94 LEU HA H 3.91 0.01 1 936 95 94 LEU HB2 H 1.9 0.01 2 937 95 94 LEU HB3 H 1.16 0.01 2 938 95 94 LEU HD1 H 0.77 0.01 2 939 95 94 LEU HD2 H 0.88 0.01 2 940 95 94 LEU HG H 2.07 0.01 1 941 95 94 LEU C C 179.2 0.3 1 942 95 94 LEU CA C 57.8 0.3 1 943 95 94 LEU CB C 40.5 0.3 1 944 95 94 LEU CD1 C 26.2 0.5 2 945 95 94 LEU CD2 C 21.8 0.5 2 946 95 94 LEU CG C 26.8 0.5 1 947 95 94 LEU N N 118.4 0.1 1 948 96 95 GLN H H 8.62 0.01 1 949 96 95 GLN HA H 4.1 0.01 1 950 96 95 GLN HB2 H 2.29 0.01 2 951 96 95 GLN HB3 H 1.99 0.01 2 952 96 95 GLN HE21 H 7.32 0.01 2 953 96 95 GLN HE22 H 6.6 0.01 2 954 96 95 GLN HG2 H 2.6 0.01 2 955 96 95 GLN HG3 H 2.32 0.01 2 956 96 95 GLN C C 181.2 0.3 1 957 96 95 GLN CA C 59.2 0.3 1 958 96 95 GLN CB C 28.3 0.3 1 959 96 95 GLN CG C 34.4 0.5 1 960 96 95 GLN N N 118.9 0.1 1 961 96 95 GLN NE2 N 110.0 0.1 1 962 97 96 GLU H H 8.27 0.01 1 963 97 96 GLU HA H 4.08 0.01 1 964 97 96 GLU HB2 H 2.25 0.01 1 965 97 96 GLU HB3 H 2.08 0.01 1 966 97 96 GLU HG2 H 2.28 0.01 2 967 97 96 GLU HG3 H 2.64 0.01 2 968 97 96 GLU C C 178.3 0.3 1 969 97 96 GLU CA C 59.0 0.3 1 970 97 96 GLU CB C 29.3 0.3 1 971 97 96 GLU CG C 36.4 0.5 1 972 97 96 GLU N N 121.4 0.1 1 973 98 97 LEU H H 7.45 0.01 1 974 98 97 LEU HA H 4.36 0.01 1 975 98 97 LEU HB2 H 1.79 0.02 2 976 98 97 LEU HB3 H 1.79 0.02 2 977 98 97 LEU HD1 H 0.87 0.02 2 978 98 97 LEU HD2 H 0.88 0.02 2 979 98 97 LEU HG H 1.86 0.01 1 980 98 97 LEU C C 176.1 0.3 1 981 98 97 LEU CA C 54.6 0.3 1 982 98 97 LEU CB C 41.9 0.3 1 983 98 97 LEU CD1 C 25.6 0.3 2 984 98 97 LEU CD2 C 22.5 0.3 2 985 98 97 LEU CG C 26.6 0.3 1 986 98 97 LEU N N 118.2 0.1 1 987 99 98 ASN H H 8.09 0.01 1 988 99 98 ASN HA H 4.36 0.01 1 989 99 98 ASN HB2 H 3.08 0.01 1 990 99 98 ASN HB3 H 2.81 0.01 1 991 99 98 ASN HD21 H 7.5 0.01 1 992 99 98 ASN HD22 H 6.78 0.01 1 993 99 98 ASN C C 174.8 0.3 1 994 99 98 ASN CA C 54.4 0.3 1 995 99 98 ASN CB C 37.1 0.3 1 996 99 98 ASN N N 115.3 0.1 1 997 99 98 ASN ND2 N 112.4 0.1 1 998 100 99 VAL H H 7.61 0.01 1 999 100 99 VAL HA H 3.82 0.01 1 1000 100 99 VAL HB H 1.74 0.01 1 1001 100 99 VAL HG1 H 1.06 0.01 2 1002 100 99 VAL HG2 H 0.97 0.01 2 1003 100 99 VAL C C 175.1 0.3 1 1004 100 99 VAL CA C 63.0 0.3 1 1005 100 99 VAL CB C 31.7 0.3 1 1006 100 99 VAL CG1 C 22.3 0.5 2 1007 100 99 VAL CG2 C 22.3 0.5 2 1008 100 99 VAL N N 118.9 0.1 1 1009 101 100 SER H H 8.4 0.01 1 1010 101 100 SER HA H 4.17 0.01 1 1011 101 100 SER HB2 H 4.11 0.01 2 1012 101 100 SER HB3 H 3.91 0.01 2 1013 101 100 SER C C 176.2 0.3 1 1014 101 100 SER CA C 58.8 0.3 1 1015 101 100 SER CB C 64.2 0.3 1 1016 101 100 SER N N 120.1 0.1 1 1017 102 101 GLN H H 8.9 0.01 1 1018 102 101 GLN HA H 3.67 0.01 1 1019 102 101 GLN HB2 H 1.96 0.01 1 1020 102 101 GLN HB3 H 2.24 0.01 1 1021 102 101 GLN HE21 H 7.93 0.01 2 1022 102 101 GLN HE22 H 6.55 0.01 2 1023 102 101 GLN HG2 H 2.42 0.01 2 1024 102 101 GLN HG3 H 2.25 0.01 2 1025 102 101 GLN C C 176.6 0.3 1 1026 102 101 GLN CA C 58.3 0.3 1 1027 102 101 GLN CB C 28.4 0.3 1 1028 102 101 GLN CG C 33.3 0.5 1 1029 102 101 GLN N N 125.6 0.1 1 1030 102 101 GLN NE2 N 115.3 0.1 1 1031 103 102 ASP H H 8.38 0.01 1 1032 103 102 ASP HA H 4.29 0.01 1 1033 103 102 ASP HB2 H 2.49 0.01 1 1034 103 102 ASP HB3 H 2.67 0.01 1 1035 103 102 ASP C C 178.9 0.3 1 1036 103 102 ASP CA C 56.9 0.3 1 1037 103 102 ASP CB C 39.5 0.3 1 1038 103 102 ASP N N 115.7 0.1 1 1039 104 103 LEU H H 7.28 0.01 1 1040 104 103 LEU HA H 4.18 0.01 1 1041 104 103 LEU HB2 H 1.85 0.01 2 1042 104 103 LEU HB3 H 1.4 0.01 2 1043 104 103 LEU HD1 H 0.89 0.01 2 1044 104 103 LEU HD2 H 0.85 0.01 2 1045 104 103 LEU HG H 1.57 0.01 1 1046 104 103 LEU C C 178.8 0.3 1 1047 104 103 LEU CA C 57.2 0.3 1 1048 104 103 LEU CB C 41.4 0.3 1 1049 104 103 LEU CD1 C 25.1 0.5 2 1050 104 103 LEU CD2 C 24.0 0.5 2 1051 104 103 LEU CG C 27.3 0.5 1 1052 104 103 LEU N N 121.0 0.1 1 1053 105 104 ILE H H 7.68 0.01 1 1054 105 104 ILE HA H 3.18 0.01 1 1055 105 104 ILE HB H 1.85 0.01 1 1056 105 104 ILE HD1 H 0.65 0.01 1 1057 105 104 ILE HG12 H 0.57 0.01 1 1058 105 104 ILE HG13 H 1.65 0.01 1 1059 105 104 ILE HG2 H 0.81 0.01 1 1060 105 104 ILE C C 177.3 0.3 1 1061 105 104 ILE CA C 66.5 0.3 1 1062 105 104 ILE CB C 37.1 0.3 1 1063 105 104 ILE CD1 C 13.5 0.5 1 1064 105 104 ILE CG1 C 29.3 0.5 1 1065 105 104 ILE CG2 C 18.0 0.5 1 1066 105 104 ILE N N 120.3 0.1 1 1067 106 105 ASP H H 8.72 0.01 1 1068 106 105 ASP HA H 4.22 0.01 1 1069 106 105 ASP HB2 H 2.71 0.01 2 1070 106 105 ASP HB3 H 2.57 0.01 2 1071 106 105 ASP C C 179.3 0.3 1 1072 106 105 ASP CA C 57.4 0.3 1 1073 106 105 ASP CB C 39.5 0.3 1 1074 106 105 ASP N N 118.3 0.1 1 1075 107 106 GLU H H 7.27 0.01 1 1076 107 106 GLU HA H 3.97 0.01 1 1077 107 106 GLU HB2 H 2.11 0.02 2 1078 107 106 GLU HB3 H 2.11 0.02 2 1079 107 106 GLU C C 178.6 0.3 1 1080 107 106 GLU CA C 59.8 0.3 1 1081 107 106 GLU CB C 29.8 0.3 1 1082 107 106 GLU N N 120.8 0.1 1 1083 108 107 VAL H H 7.85 0.01 1 1084 108 107 VAL HA H 3.65 0.01 1 1085 108 107 VAL HB H 2.08 0.01 1 1086 108 107 VAL HG1 H 0.47 0.01 1 1087 108 107 VAL HG2 H 0.34 0.01 1 1088 108 107 VAL C C 178.3 0.3 1 1089 108 107 VAL CA C 65.4 0.3 1 1090 108 107 VAL CB C 31.3 0.3 1 1091 108 107 VAL CG1 C 20.8 0.5 1 1092 108 107 VAL CG2 C 22.1 0.5 1 1093 108 107 VAL N N 121.1 0.1 1 1094 109 108 VAL H H 8.54 0.1 1 1095 109 108 VAL HA H 3.32 0.01 1 1096 109 108 VAL HB H 2.05 0.01 1 1097 109 108 VAL HG1 H 0.78 0.01 1 1098 109 108 VAL HG2 H 0.89 0.01 1 1099 109 108 VAL C C 179.2 0.3 1 1100 109 108 VAL CA C 66.8 0.3 1 1101 109 108 VAL CB C 31.7 0.3 1 1102 109 108 VAL CG1 C 21.1 0.5 1 1103 109 108 VAL CG2 C 23.5 0.5 1 1104 109 108 VAL N N 119.6 0.1 1 1105 110 109 THR H H 7.6 0.01 1 1106 110 109 THR HA H 3.88 0.01 1 1107 110 109 THR HB H 4.29 0.01 1 1108 110 109 THR HG2 H 1.21 0.01 1 1109 110 109 THR C C 176.2 0.3 1 1110 110 109 THR CA C 66.0 0.3 1 1111 110 109 THR CB C 69.0 0.3 1 1112 110 109 THR CG2 C 21.7 0.5 1 1113 110 109 THR N N 115.6 0.1 1 1114 111 110 ILE H H 7.73 0.01 1 1115 111 110 ILE HA H 3.74 0.01 1 1116 111 110 ILE HB H 2.04 0.01 1 1117 111 110 ILE HD1 H 0.6 0.01 1 1118 111 110 ILE HG12 H 1 0.01 1 1119 111 110 ILE HG13 H 1.54 0.01 1 1120 111 110 ILE HG2 H 0.51 0.01 1 1121 111 110 ILE C C 179.8 0.3 1 1122 111 110 ILE CA C 64.7 0.3 1 1123 111 110 ILE CB C 37.1 0.3 1 1124 111 110 ILE CD1 C 12.0 0.5 1 1125 111 110 ILE CG1 C 28.4 0.5 1 1126 111 110 ILE CG2 C 18.5 0.5 1 1127 111 110 ILE N N 122.8 0.1 1 1128 112 111 VAL H H 8.78 0.01 1 1129 112 111 VAL HA H 3.63 0.01 1 1130 112 111 VAL HB H 1.78 0.01 1 1131 112 111 VAL HG1 H 0.58 0.01 1 1132 112 111 VAL HG2 H 0.65 0.01 1 1133 112 111 VAL C C 174.9 0.3 1 1134 112 111 VAL CA C 65.1 0.3 1 1135 112 111 VAL CB C 31.2 0.3 1 1136 112 111 VAL CG1 C 23.4 0.5 1 1137 112 111 VAL CG2 C 21.7 0.5 1 1138 112 111 VAL N N 118.2 0.1 1 1139 113 112 GLY H H 7.39 0.01 1 1140 113 112 GLY HA2 H 4.35 0.01 2 1141 113 112 GLY HA3 H 3.64 0.01 2 1142 113 112 GLY C C 174.5 0.3 1 1143 113 112 GLY CA C 44.4 0.3 1 1144 113 112 GLY N N 104.5 0.1 1 1145 114 113 SER H H 7.32 0.01 1 1146 114 113 SER HA H 4.36 0.01 1 1147 114 113 SER HB2 H 4.42 0.01 2 1148 114 113 SER HB3 H 4.29 0.01 2 1149 114 113 SER C C 175.4 0.3 1 1150 114 113 SER CA C 58.5 0.3 1 1151 114 113 SER CB C 64.1 0.3 1 1152 114 113 SER N N 116.6 0.1 1 1153 115 114 VAL H H 8.63 0.01 1 1154 115 114 VAL HA H 3.77 0.01 1 1155 115 114 VAL HB H 2.1 0.01 1 1156 115 114 VAL HG1 H 1.02 0.01 1 1157 115 114 VAL HG2 H 1.1 0.01 1 1158 115 114 VAL C C 177.4 0.3 1 1159 115 114 VAL CA C 65.6 0.3 1 1160 115 114 VAL CB C 32.2 0.3 1 1161 115 114 VAL CG1 C 20.9 0.5 1 1162 115 114 VAL CG2 C 21.9 0.5 1 1163 115 114 VAL N N 125.0 0.1 1 1164 116 115 GLN H H 8.28 0.01 1 1165 116 115 GLN HA H 4.21 0.01 1 1166 116 115 GLN HB2 H 2.34 0.01 2 1167 116 115 GLN HB3 H 2.23 0.01 2 1168 116 115 GLN HE21 H 8.42 0.01 2 1169 116 115 GLN HE22 H 7.4 0.01 2 1170 116 115 GLN HG2 H 2.63 0.01 2 1171 116 115 GLN C C 177.7 0.3 1 1172 116 115 GLN CA C 59.7 0.3 1 1173 116 115 GLN CB C 28.4 0.3 1 1174 116 115 GLN CG C 33.8 0.5 1 1175 116 115 GLN N N 119.3 0.1 1 1176 116 115 GLN NE2 N 116.3 0.1 1 1177 117 116 HIS H H 8.15 0.01 1 1178 117 116 HIS HA H 5.07 0.01 1 1179 117 116 HIS HB2 H 3.41 0.01 1 1180 117 116 HIS HB3 H 3.12 0.01 1 1181 117 116 HIS HD2 H 6.65 0.01 1 1182 117 116 HIS HE1 H 7.07 0.01 1 1183 117 116 HIS C C 177.6 0.3 1 1184 117 116 HIS CA C 59.8 0.3 1 1185 117 116 HIS CB C 32.7 0.3 1 1186 117 116 HIS CD2 C 121.2 0.4 1 1187 117 116 HIS CE1 C 143.3 0.4 1 1188 117 116 HIS N N 119.1 0.1 1 1189 118 117 ARG H H 7.88 0.01 1 1190 118 117 ARG HA H 3.45 0.01 1 1191 118 117 ARG HB2 H 1.3 0.01 1 1192 118 117 ARG HB3 H 1.47 0.01 1 1193 118 117 ARG HD2 H 3.08 0.01 2 1194 118 117 ARG HD3 H 2.73 0.01 2 1195 118 117 ARG HE H 7.11 0.01 1 1196 118 117 ARG HG2 H 0.71 0.01 2 1197 118 117 ARG HG3 H 0.37 0.01 2 1198 118 117 ARG C C 177.8 0.3 1 1199 118 117 ARG CA C 59.9 0.3 1 1200 118 117 ARG CB C 30.3 0.3 1 1201 118 117 ARG CD C 43.0 0.5 1 1202 118 117 ARG CG C 28.4 0.5 1 1203 118 117 ARG N N 118.0 0.1 1 1204 118 117 ARG NE N 83.4 0.1 1 1205 119 118 ASN H H 8.65 0.01 1 1206 119 118 ASN HA H 4.58 0.01 1 1207 119 118 ASN HB2 H 3.23 0.01 1 1208 119 118 ASN HB3 H 2.95 0.01 1 1209 119 118 ASN HD21 H 7.63 0.01 1 1210 119 118 ASN HD22 H 6.84 0.01 1 1211 119 118 ASN C C 177.9 0.3 1 1212 119 118 ASN CA C 55.9 0.3 1 1213 119 118 ASN CB C 37.5 0.3 1 1214 119 118 ASN N N 115.9 0.1 1 1215 119 118 ASN ND2 N 110.6 0.1 1 1216 120 119 ASP H H 8.81 0.01 1 1217 120 119 ASP HA H 5.41 0.01 1 1218 120 119 ASP HB2 H 3.67 0.01 1 1219 120 119 ASP HB3 H 3.59 0.01 1 1220 120 119 ASP C C 180.0 0.3 1 1221 120 119 ASP CA C 58.8 0.3 1 1222 120 119 ASP CB C 41.9 0.3 1 1223 120 119 ASP N N 120.3 0.1 1 1224 121 120 VAL H H 10.07 0.01 1 1225 121 120 VAL HA H 7.49 0.01 1 1226 121 120 VAL HB H 3.61 0.01 1 1227 121 120 VAL HG1 H 4.15 0.01 1 1228 121 120 VAL HG2 H 3.78 0.01 1 1229 121 120 VAL C C 178.3 0.3 1 1230 121 120 VAL CA C 70.8 0.3 1 1231 121 120 VAL CB C 33.9 0.3 1 1232 121 120 VAL CG1 C 24.6 0.3 1 1233 121 120 VAL CG2 C 26.3 0.3 1 1234 121 120 VAL N N 122.2 0.1 1 1235 122 121 LEU H H 8.91 0.01 1 1236 122 121 LEU HA H 5.17 0.01 1 1237 122 121 LEU HB2 H 2.15 0.01 1 1238 122 121 LEU HB3 H 1.98 0.01 1 1239 122 121 LEU HD1 H 0.81 0.01 1 1240 122 121 LEU HD2 H 1 0.01 1 1241 122 121 LEU HG H 2.25 0.01 1 1242 122 121 LEU C C 176.3 0.3 1 1243 122 121 LEU CA C 55.3 0.3 1 1244 122 121 LEU CB C 39.9 0.3 1 1245 122 121 LEU CD1 C 25.5 0.5 1 1246 122 121 LEU CD2 C 22.7 0.5 1 1247 122 121 LEU CG C 26.8 0.5 1 1248 122 121 LEU N N 111.2 0.1 1 1249 123 122 ASN H H 9.16 0.01 1 1250 123 122 ASN HA H 4.78 0.01 1 1251 123 122 ASN HB2 H 3.66 0.01 1 1252 123 122 ASN HB3 H 3.7 0.01 1 1253 123 122 ASN HD21 H 8.16 0.01 1 1254 123 122 ASN HD22 H 8.43 0.01 1 1255 123 122 ASN C C 174.4 0.3 1 1256 123 122 ASN CA C 55.0 0.3 1 1257 123 122 ASN CB C 38.0 0.3 1 1258 123 122 ASN N N 119.3 0.1 1 1259 123 122 ASN ND2 N 111.0 0.1 1 1260 124 123 ARG H H 9.49 0.01 1 1261 124 123 ARG HA H 4.6 0.01 1 1262 124 123 ARG HB2 H 1.85 0.01 2 1263 124 123 ARG HB3 H 2.04 0.01 2 1264 124 123 ARG HD2 H 3.27 0.02 2 1265 124 123 ARG HD3 H 3.27 0.02 2 1266 124 123 ARG HE H 7.24 0.02 1 1267 124 123 ARG C C 181.7 0.3 1 1268 124 123 ARG CA C 57.4 0.3 1 1269 124 123 ARG CB C 32.1 0.3 1 1270 124 123 ARG N N 124.1 0.1 1 1271 124 123 ARG NE N 85.2 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 $sample_4 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 HEB HHA H -2.30 0.05 1 2 125 1 HEB HHB H 0.61 0.05 1 3 125 1 HEB HHC H 1.06 0.05 1 4 125 1 HEB HHD H -1.26 0.05 1 5 125 1 HEB HAB2 H 2.75 0.02 1 6 125 1 HEB HAC H 6.67 0.02 1 7 125 1 HEB HAA1 H 3.52 0.02 2 8 125 1 HEB HAA2 H 2.63 0.02 2 9 125 1 HEB HAD1 H 8.40 0.02 2 10 125 1 HEB HAD2 H 7.75 0.02 2 11 125 1 HEB HBA1 H -0.11 0.02 2 12 125 1 HEB HBA2 H -0.57 0.02 2 13 125 1 HEB HBB1 H 0.82 0.02 1 14 125 1 HEB HBB2 H 0.82 0.02 1 15 125 1 HEB HBB3 H 0.82 0.02 1 16 125 1 HEB HBC1 H -2.04 0.02 1 17 125 1 HEB HBC2 H -2.44 0.02 1 18 125 1 HEB HBD1 H 0.46 0.02 2 19 125 1 HEB HBD2 H 0.75 0.02 2 20 125 1 HEB HMA1 H 13.27 0.02 1 21 125 1 HEB HMA2 H 13.27 0.02 1 22 125 1 HEB HMA3 H 13.27 0.02 1 23 125 1 HEB HMB1 H 11.00 0.02 1 24 125 1 HEB HMB2 H 11.00 0.02 1 25 125 1 HEB HMB3 H 11.00 0.02 1 26 125 1 HEB HMC1 H 12.05 0.02 1 27 125 1 HEB HMC2 H 12.05 0.02 1 28 125 1 HEB HMC3 H 12.05 0.02 1 29 125 1 HEB HMD1 H 19.41 0.02 1 30 125 1 HEB HMD2 H 19.41 0.02 1 31 125 1 HEB HMD3 H 19.41 0.02 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _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 3 LEU N 1.592 0.032 2 5 GLU N 1.608 0.004 3 6 LYS N 1.592 0.004 4 7 LEU N 1.585 0.007 5 8 GLY N 1.568 0.004 6 9 GLY N 1.452 0.003 7 10 ALA N 1.608 0.034 8 11 ALA N 1.567 0.037 9 12 ALA N 1.581 0.005 10 13 VAL N 1.600 0.003 11 14 ASP N 1.603 0.006 12 15 LEU N 1.612 0.003 13 16 ALA N 1.656 0.005 14 17 VAL N 1.612 0.006 15 18 GLU N 1.612 0.006 16 20 PHE N 1.655 0.007 17 21 TYR N 1.622 0.003 18 22 GLY N 1.637 0.006 19 23 LYS N 1.655 0.004 20 24 VAL N 1.592 0.007 21 25 LEU N 1.594 0.004 22 26 ALA N 1.598 0.003 23 27 ASP N 1.574 0.003 24 28 GLU N 1.581 0.007 25 29 ARG N 1.600 0.006 26 30 VAL N 1.615 0.004 27 31 ASN N 1.701 0.004 28 32 ARG N 1.733 0.004 29 33 PHE N 1.659 0.002 30 34 PHE N 1.643 0.005 31 35 VAL N 1.630 0.005 32 36 ASN N 1.697 0.019 33 37 THR N 1.614 0.007 34 38 ASP N 1.630 0.029 35 39 MET N 1.585 0.031 36 40 ALA N 1.652 0.010 37 41 LYS N 1.618 0.004 38 42 GLN N 1.739 0.003 39 44 GLN N 1.642 0.007 40 45 HIS N 1.689 0.003 41 46 GLN N 1.679 0.009 42 47 LYS N 1.650 0.009 43 48 ASP N 1.647 0.008 44 50 MET N 1.644 0.007 45 51 THR N 1.640 0.004 46 52 TYR N 1.701 0.006 47 53 ALA N 1.719 0.010 48 54 PHE N 1.601 0.012 49 55 GLY N 1.622 0.008 50 56 GLY N 1.717 0.009 51 57 THR N 1.585 0.014 52 58 ASP N 1.614 0.030 53 59 ARG N 1.620 0.014 54 66 ARG N 1.708 0.013 55 67 ALA N 1.629 0.004 56 68 ALA N 1.610 0.003 57 70 GLN N 1.637 0.004 58 72 LEU N 1.601 0.006 59 73 VAL N 1.681 0.005 60 74 GLU N 1.647 0.006 61 75 ASN N 1.573 0.004 62 76 ALA N 1.498 0.004 63 77 GLY N 1.472 0.004 64 78 LEU N 1.646 0.005 65 79 THR N 1.567 0.005 66 80 ASP N 1.579 0.004 67 81 VAL N 1.556 0.004 68 82 HIS N 1.619 0.007 69 83 PHE N 1.610 0.005 70 85 ALA N 1.570 0.005 71 87 ALA N 1.616 0.006 72 90 LEU N 1.639 0.005 73 91 VAL N 1.586 0.007 74 93 THR N 1.567 0.003 75 94 LEU N 1.615 0.007 76 95 GLN N 1.578 0.005 77 96 GLU N 1.561 0.004 78 97 LEU N 1.508 0.003 79 98 ASN N 1.570 0.004 80 99 VAL N 1.581 0.005 81 101 GLN N 1.579 0.018 82 102 ASP N 1.568 0.004 83 103 LEU N 1.556 0.007 84 104 ILE N 1.533 0.004 85 105 ASP N 1.555 0.004 86 106 GLU N 1.553 0.005 87 107 VAL N 1.586 0.005 88 108 VAL N 1.593 0.004 89 110 ILE N 1.596 0.005 90 111 VAL N 1.599 0.004 91 112 GLY N 1.574 0.003 92 113 SER N 1.635 0.005 93 114 VAL N 1.632 0.010 94 115 GLN N 1.611 0.004 95 118 ASN N 1.582 0.004 96 119 ASP N 1.561 0.004 97 120 VAL N 1.581 0.006 98 121 LEU N 1.583 0.003 99 122 ASN N 1.667 0.008 100 123 ARG N 1.590 0.006 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _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 3 LEU N 9.205 0.120 . . 2 5 GLU N 10.295 0.020 . . 3 6 LYS N 14.418 0.039 . . 4 7 LEU N 11.519 0.024 . . 5 8 GLY N 9.117 0.263 . . 6 9 GLY N 7.638 0.025 . . 7 10 ALA N 12.848 0.107 . . 8 11 ALA N 9.924 0.078 . . 9 12 ALA N 9.177 0.035 . . 10 13 VAL N 9.617 0.024 . . 11 14 ASP N 9.943 0.037 . . 12 15 LEU N 9.986 0.021 . . 13 16 ALA N 9.729 0.025 . . 14 17 VAL N 9.945 0.024 . . 15 18 GLU N 10.061 0.025 . . 16 20 PHE N 9.920 0.029 . . 17 21 TYR N 10.132 0.019 . . 18 22 GLY N 10.985 0.046 . . 19 23 LYS N 9.731 0.032 . . 20 24 VAL N 9.780 0.021 . . 21 25 LEU N 10.088 0.026 . . 22 26 ALA N 10.026 0.035 . . 23 27 ASP N 8.937 0.027 . . 24 28 GLU N 9.028 0.109 . . 25 29 ARG N 10.366 0.033 . . 26 30 VAL N 10.027 0.275 . . 27 31 ASN N 9.410 0.026 . . 28 32 ARG N 9.311 0.019 . . 29 33 PHE N 9.620 0.016 . . 30 34 PHE N 8.696 0.021 . . 31 35 VAL N 10.089 0.022 . . 32 36 ASN N 9.096 0.037 . . 33 37 THR N 15.201 0.021 . . 34 38 ASP N 9.479 0.082 . . 35 39 MET N 10.420 0.144 . . 36 40 ALA N 9.112 0.028 . . 37 41 LYS N 9.210 0.037 . . 38 42 GLN N 9.987 0.020 . . 39 45 HIS N 10.103 0.024 . . 40 46 GLN N 11.552 0.105 . . 41 47 LYS N 9.668 0.034 . . 42 48 ASP N 10.001 0.071 . . 43 50 MET N 9.972 0.038 . . 44 51 THR N 11.756 0.038 . . 45 52 TYR N 11.645 0.059 . . 46 53 ALA N 13.680 0.037 . . 47 54 PHE N 9.091 0.106 . . 48 55 GLY N 9.684 0.046 . . 49 56 GLY N 26.894 0.137 . . 50 57 THR N 10.866 0.136 . . 51 58 ASP N 9.773 0.125 . . 52 59 ARG N 14.482 0.046 . . 53 66 ARG N 14.195 0.191 . . 54 67 ALA N 12.107 0.033 . . 55 68 ALA N 9.636 0.025 . . 56 70 GLN N 8.938 0.050 . . 57 72 LEU N 9.628 0.034 . . 58 73 VAL N 9.367 0.026 . . 59 74 GLU N 9.823 0.045 . . 60 75 ASN N 9.032 0.036 . . 61 76 ALA N 8.623 0.035 . . 62 77 GLY N 8.356 0.047 . . 63 78 LEU N 9.415 0.039 . . 64 79 THR N 9.335 0.061 . . 65 80 ASP N 9.766 0.036 . . 66 81 VAL N 9.633 0.028 . . 67 82 HIS N 10.061 0.016 . . 68 83 PHE N 9.910 0.028 . . 69 85 ALA N 10.385 0.032 . . 70 87 ALA N 10.121 0.059 . . 71 90 LEU N 9.815 0.091 . . 72 91 VAL N 10.201 0.026 . . 73 93 THR N 9.738 0.037 . . 74 94 LEU N 10.427 0.043 . . 75 95 GLN N 10.369 0.029 . . 76 96 GLU N 10.050 0.030 . . 77 97 LEU N 9.328 0.021 . . 78 98 ASN N 9.389 0.018 . . 79 99 VAL N 11.259 0.074 . . 80 101 GLN N 9.114 0.048 . . 81 102 ASP N 9.486 0.019 . . 82 103 LEU N 9.664 0.049 . . 83 104 ILE N 9.983 0.037 . . 84 105 ASP N 10.198 0.024 . . 85 106 GLU N 9.829 0.041 . . 86 107 VAL N 10.110 0.046 . . 87 108 VAL N 10.315 0.022 . . 88 110 ILE N 10.119 0.029 . . 89 111 VAL N 11.452 0.024 . . 90 112 GLY N 14.389 0.397 . . 91 113 SER N 9.056 0.020 . . 92 114 VAL N 11.797 0.039 . . 93 115 GLN N 11.041 0.039 . . 94 118 ASN N 9.692 0.018 . . 95 119 ASP N 9.789 0.013 . . 96 120 VAL N 9.926 0.039 . . 97 121 LEU N 9.211 0.029 . . 98 122 ASN N 10.251 0.039 . . 99 123 ARG N 9.798 0.053 . . 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_1 _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 3 LEU 0.689 0.033 5 GLU 0.766 0.023 6 LYS 0.751 0.003 7 LEU 0.777 0.006 8 GLY 0.775 0.016 9 GLY 0.724 0.013 10 ALA 0.789 0.010 12 ALA 0.787 0.021 13 VAL 0.788 0.012 14 ASP 0.793 0.018 15 LEU 0.787 0.014 16 ALA 0.776 0.011 17 VAL 0.819 0.022 18 GLU 0.801 0.007 20 PHE 0.790 0.013 21 TYR 0.817 0.023 22 GLY 0.830 0.005 23 LYS 0.796 0.008 24 VAL 0.815 0.014 25 LEU 0.794 0.008 26 ALA 0.819 0.018 27 ASP 0.803 0.030 28 GLU 0.808 0.018 29 ARG 0.818 0.015 30 VAL 0.804 0.031 31 ASN 0.819 0.005 32 ARG 0.787 0.014 33 PHE 0.812 0.014 35 VAL 0.753 0.020 36 ASN 0.747 0.024 37 THR 0.718 0.012 38 ASP 0.717 0.014 39 MET 0.756 0.011 40 ALA 0.760 0.014 41 LYS 0.757 0.018 42 GLN 0.789 0.016 45 HIS 0.825 0.008 46 GLN 0.798 0.043 47 LYS 0.811 0.026 48 ASP 0.821 0.009 50 MET 0.809 0.011 51 THR 0.806 0.016 52 TYR 0.827 0.005 53 ALA 0.818 0.023 54 PHE 0.796 0.028 55 GLY 0.747 0.015 57 THR 0.721 0.013 58 ASP 0.769 0.011 59 ARG 0.703 0.039 66 ARG 0.836 0.014 67 ALA 0.811 0.019 68 ALA 0.808 0.024 70 GLN 0.812 0.012 73 VAL 0.795 0.022 74 GLU 0.795 0.012 75 ASN 0.807 0.015 76 ALA 0.789 0.005 77 GLY 0.796 0.016 78 LEU 0.822 0.026 79 THR 0.821 0.014 80 ASP 0.817 0.018 81 VAL 0.824 0.024 82 HIS 0.828 0.036 83 PHE 0.824 0.024 85 ALA 0.832 0.022 87 ALA 0.800 0.023 90 LEU 0.828 0.009 91 VAL 0.833 0.019 93 THR 0.825 0.012 94 LEU 0.827 0.012 95 GLN 0.809 0.012 96 GLU 0.818 0.019 97 LEU 0.791 0.015 98 ASN 0.786 0.012 99 VAL 0.808 0.009 101 GLN 0.810 0.004 102 ASP 0.797 0.018 104 ILE 0.789 0.015 105 ASP 0.815 0.025 106 GLU 0.808 0.010 107 VAL 0.797 0.027 110 ILE 0.809 0.012 111 VAL 0.799 0.022 112 GLY 0.780 0.004 113 SER 0.776 0.019 114 VAL 0.757 0.009 115 GLN 0.768 0.010 118 ASN 0.805 0.014 119 ASP 0.813 0.015 120 VAL 0.809 0.011 121 LEU 0.805 0.010 122 ASN 0.817 0.024 123 ARG 0.808 0.034 stop_ save_