data_18424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone dynamics of the truncated (2/2) hemoglobin from Synechococcus sp. PCC 7002 (ferric form without heme PTM, cyanide complex) ; _BMRB_accession_number 18424 _BMRB_flat_file_name bmr18424.str _Entry_type original _Submission_date 2012-04-24 _Accession_date 2012-04-24 _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 Lecomte Juliette T.J. . 2 Pond Matthew P. . 3 Majumdar Ananya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 333 "15N chemical shifts" 135 "T1 relaxation values" 111 "T2 relaxation values" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-13 update BMRB 'update entry citation' 2012-05-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16306 'ferric protein with PTM' 16307 'ferric protein without PTM' 17947 'ferrous protein with PTM' 18422 'holoprotein (ligand with HEB and CO)' 18423 'holoprotein (ligand with HEB and CN)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 with covalently attached heme: comparison of X-ray and NMR structures.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23999883 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wenke Belinda B. . 2 Lecomte Juliette T.J. . 3 Heroux Annie . . 4 Schlessman Jamie L. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 82 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 528 _Page_last 534 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name holoprotein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GlbN $GlbN 'prosthetic group' $entity_HEM ligand $entity_CYN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_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 . 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 REF YP_001734867 'cyanoglobin [Synechococcus sp. PCC 7002]' . . . . . stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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_ save_CYN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CYN (CYANIDE ION)" _BMRB_code CYN _PDB_code CYN _Molecular_mass 26.017 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? N N N . 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 TRIP C N ? ? 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 _Strain _Gene_mnemonic $GlbN 'Synechococcus sp. PCC 7002' 32049 Bacteria . cyanobacteria synechococcus 'PCC 7002' 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 _Isotopic_labeling $GlbN 0.9 mM [U-15N] $entity_HEM 0.9 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' $entity_CYN 45 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . 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 . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_NOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $sample_1 save_ save_2D_15N_R1_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R1' _Sample_label $sample_1 save_ save_2D_15N_R2_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R2' _Sample_label $sample_1 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' 0.2 . M pH 7.3 . 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 water H 1 protons ppm 4.76 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GlbN _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 H H 8.86 0.01 1 2 3 2 SER N N 117.6 0.1 1 3 4 3 LEU H H 9.23 0.01 1 4 4 3 LEU HA H 3.95 0.02 1 5 4 3 LEU N N 124.6 0.1 1 6 5 4 TYR H H 8.32 0.01 1 7 5 4 TYR HA H 3.93 0.02 1 8 5 4 TYR N N 116.4 0.1 1 9 6 5 GLU H H 7.96 0.01 1 10 6 5 GLU HA H 3.71 0.02 1 11 6 5 GLU N N 118.9 0.1 1 12 7 6 LYS H H 8.59 0.01 1 13 7 6 LYS HA H 3.91 0.02 1 14 7 6 LYS N N 122.1 0.1 1 15 8 7 LEU H H 8.25 0.01 1 16 8 7 LEU HA H 3.91 0.02 1 17 8 7 LEU N N 116.8 0.1 1 18 9 8 GLY H H 7.31 0.01 1 19 9 8 GLY HA2 H 4.43 0.02 2 20 9 8 GLY HA3 H 3.55 0.02 2 21 9 8 GLY N N 101.0 0.1 1 22 10 9 GLY H H 8.18 0.01 1 23 10 9 GLY HA2 H 3.57 0.02 2 24 10 9 GLY HA3 H 1.87 0.02 2 25 10 9 GLY N N 110.3 0.1 1 26 11 10 ALA H H 8.55 0.01 1 27 11 10 ALA HA H 3.94 0.02 1 28 11 10 ALA HB H 1.53 0.02 1 29 11 10 ALA N N 125.7 0.1 1 30 12 11 ALA H H 8.85 0.01 1 31 12 11 ALA HA H 4.18 0.02 1 32 12 11 ALA HB H 1.46 0.02 1 33 12 11 ALA N N 118.5 0.1 1 34 13 12 ALA H H 6.78 0.01 1 35 13 12 ALA HA H 4.20 0.02 1 36 13 12 ALA HB H 1.30 0.02 1 37 13 12 ALA N N 120.3 0.1 1 38 14 13 VAL H H 8.00 0.01 1 39 14 13 VAL HA H 3.53 0.02 1 40 14 13 VAL HB H 2.16 0.02 1 41 14 13 VAL N N 118.5 0.1 1 42 15 14 ASP H H 8.33 0.01 1 43 15 14 ASP HA H 4.15 0.02 1 44 15 14 ASP N N 119.2 0.1 1 45 16 15 LEU H H 7.41 0.01 1 46 16 15 LEU HA H 4.18 0.02 1 47 16 15 LEU N N 117.6 0.1 1 48 17 16 ALA H H 8.65 0.01 1 49 17 16 ALA HA H 3.94 0.02 1 50 17 16 ALA HB H 1.40 0.02 1 51 17 16 ALA N N 119.4 0.1 1 52 18 17 VAL H H 8.74 0.01 1 53 18 17 VAL HA H 3.94 0.02 1 54 18 17 VAL HB H 2.38 0.02 1 55 18 17 VAL N N 117.0 0.1 1 56 19 18 GLU H H 8.19 0.01 1 57 19 18 GLU HA H 4.17 0.02 1 58 19 18 GLU N N 119.2 0.1 1 59 20 19 LYS H H 8.53 0.01 1 60 20 19 LYS HA H 4.23 0.02 1 61 20 19 LYS N N 120.2 0.1 1 62 21 20 PHE H H 9.33 0.01 1 63 21 20 PHE HA H 4.78 0.02 1 64 21 20 PHE N N 123.5 0.1 1 65 22 21 TYR H H 8.68 0.01 1 66 22 21 TYR HA H 4.27 0.02 1 67 22 21 TYR N N 116.4 0.1 1 68 23 22 GLY H H 7.88 0.01 1 69 23 22 GLY N N 107.9 0.1 1 70 24 23 LYS H H 7.54 0.01 1 71 24 23 LYS HA H 4.09 0.02 1 72 24 23 LYS N N 121.2 0.1 1 73 25 24 VAL H H 8.52 0.01 1 74 25 24 VAL HA H 3.18 0.02 1 75 25 24 VAL HB H 1.83 0.02 1 76 25 24 VAL N N 120.9 0.1 1 77 26 25 LEU H H 8.30 0.01 1 78 26 25 LEU HA H 4.01 0.02 1 79 26 25 LEU N N 114.6 0.1 1 80 27 26 ALA H H 7.11 0.01 1 81 27 26 ALA HA H 4.57 0.02 1 82 27 26 ALA HB H 1.47 0.02 1 83 27 26 ALA N N 121.0 0.1 1 84 28 27 ASP H H 7.42 0.01 1 85 28 27 ASP HA H 4.63 0.02 1 86 28 27 ASP N N 121.0 0.1 1 87 29 28 GLU H H 9.12 0.01 1 88 29 28 GLU HA H 4.18 0.02 1 89 29 28 GLU N N 127.8 0.1 1 90 30 29 ARG H H 8.77 0.01 1 91 30 29 ARG HA H 4.18 0.02 1 92 30 29 ARG N N 117.8 0.1 1 93 31 30 VAL H H 7.28 0.01 1 94 31 30 VAL HA H 4.89 0.02 1 95 31 30 VAL HB H 2.25 0.02 1 96 31 30 VAL N N 102.2 0.1 1 97 32 31 ASN H H 8.89 0.01 1 98 32 31 ASN HA H 4.17 0.02 1 99 32 31 ASN HD21 H 6.72 0.01 2 100 32 31 ASN HD22 H 6.81 0.01 2 101 32 31 ASN N N 122.7 0.1 1 102 32 31 ASN ND2 N 106.0 0.1 1 103 33 32 ARG H H 8.52 0.01 1 104 33 32 ARG HA H 4.13 0.02 1 105 33 32 ARG N N 121.5 0.1 1 106 34 33 PHE H H 7.59 0.01 1 107 34 33 PHE HA H 3.98 0.02 1 108 34 33 PHE N N 116.3 0.1 1 109 35 34 PHE H H 7.47 0.01 1 110 35 34 PHE HA H 3.81 0.02 1 111 35 34 PHE N N 114.1 0.1 1 112 36 35 VAL H H 6.95 0.01 1 113 36 35 VAL HA H 3.93 0.02 1 114 36 35 VAL HB H 2.11 0.02 1 115 36 35 VAL N N 118.3 0.1 1 116 37 36 ASN H H 8.49 0.01 1 117 37 36 ASN HA H 5.08 0.02 1 118 37 36 ASN HD21 H 6.88 0.01 2 119 37 36 ASN HD22 H 7.67 0.01 2 120 37 36 ASN N N 117.4 0.1 1 121 37 36 ASN ND2 N 114.1 0.1 1 122 38 37 THR H H 7.52 0.01 1 123 38 37 THR HA H 4.13 0.02 1 124 38 37 THR HB H 4.09 0.02 1 125 38 37 THR N N 119.8 0.1 1 126 39 38 ASP H H 8.59 0.01 1 127 39 38 ASP HA H 4.53 0.02 1 128 39 38 ASP N N 125.7 0.1 1 129 40 39 MET H H 8.77 0.01 1 130 40 39 MET HA H 4.50 0.02 1 131 40 39 MET N N 127.5 0.1 1 132 41 40 ALA H H 8.14 0.01 1 133 41 40 ALA HA H 4.07 0.02 1 134 41 40 ALA HB H 1.43 0.02 1 135 41 40 ALA N N 124.0 0.1 1 136 42 41 LYS H H 7.25 0.01 1 137 42 41 LYS HA H 3.68 0.02 1 138 42 41 LYS N N 119.9 0.1 1 139 43 42 GLN H H 8.28 0.01 1 140 43 42 GLN HA H 3.29 0.02 1 141 43 42 GLN HE21 H -3.41 0.01 2 142 43 42 GLN HE22 H 5.97 0.01 2 143 43 42 GLN N N 119.3 0.1 1 144 43 42 GLN NE2 N 102.0 0.1 1 145 44 43 LYS H H 8.39 0.01 1 146 44 43 LYS HA H 4.03 0.02 1 147 44 43 LYS N N 117.2 0.1 1 148 45 44 GLN H H 7.01 0.01 1 149 45 44 GLN HA H 3.89 0.02 1 150 45 44 GLN HE21 H 7.07 0.01 2 151 45 44 GLN HE22 H 7.74 0.01 2 152 45 44 GLN N N 118.4 0.1 1 153 45 44 GLN NE2 N 117.5 0.1 1 154 46 45 HIS H H 8.33 0.01 1 155 46 45 HIS HA H 4.44 0.02 1 156 46 45 HIS N N 117.4 0.1 1 157 47 46 GLN H H 8.71 0.01 1 158 47 46 GLN HA H 4.34 0.02 1 159 47 46 GLN HE22 H 9.71 0.01 2 160 47 46 GLN N N 120.1 0.1 1 161 47 46 GLN NE2 N 99.0 0.1 1 162 48 47 LYS H H 8.48 0.01 1 163 48 47 LYS HA H 3.89 0.02 1 164 48 47 LYS N N 121.0 0.1 1 165 49 48 ASP H H 8.62 0.01 1 166 49 48 ASP HA H 4.35 0.02 1 167 49 48 ASP N N 122.7 0.1 1 168 50 49 PHE H H 8.92 0.01 1 169 50 49 PHE HA H 3.50 0.02 1 170 50 49 PHE N N 124.3 0.1 1 171 51 50 MET H H 9.17 0.01 1 172 51 50 MET HA H 3.02 0.02 1 173 51 50 MET N N 118.9 0.1 1 174 52 51 THR H H 7.87 0.01 1 175 52 51 THR HA H 3.48 0.02 1 176 52 51 THR HB H 4.24 0.02 1 177 52 51 THR HG2 H 1.06 0.02 1 178 52 51 THR N N 114.8 0.1 1 179 53 52 TYR H H 7.05 0.01 1 180 53 52 TYR HA H 4.28 0.02 1 181 53 52 TYR N N 122.0 0.1 1 182 54 53 ALA H H 8.98 0.01 1 183 54 53 ALA HA H 3.26 0.02 1 184 54 53 ALA HB H 0.63 0.02 1 185 54 53 ALA N N 125.0 0.1 1 186 55 54 PHE H H 7.99 0.01 1 187 55 54 PHE HA H 4.92 0.02 1 188 55 54 PHE N N 112.2 0.1 1 189 56 55 GLY H H 7.94 0.01 1 190 56 55 GLY HA2 H 4.24 0.02 2 191 56 55 GLY HA3 H 3.91 0.02 2 192 56 55 GLY N N 107.8 0.1 1 193 57 56 GLY H H 8.86 0.01 1 194 57 56 GLY HA2 H 3.80 0.02 2 195 57 56 GLY HA3 H 2.30 0.02 2 196 57 56 GLY N N 108.5 0.1 1 197 58 57 THR H H 7.14 0.01 1 198 58 57 THR HA H 4.48 0.02 1 199 58 57 THR HB H 4.17 0.02 1 200 58 57 THR N N 111.3 0.1 1 201 59 58 ASP H H 8.31 0.01 1 202 59 58 ASP HA H 4.75 0.02 1 203 59 58 ASP N N 119.6 0.1 1 204 60 59 ARG H H 7.57 0.01 1 205 60 59 ARG HA H 4.35 0.02 1 206 60 59 ARG N N 118.5 0.1 1 207 61 60 PHE H H 8.33 0.01 1 208 61 60 PHE HA H 4.52 0.02 1 209 61 60 PHE N N 124.1 0.1 1 210 63 62 GLY H H 5.28 0.01 1 211 63 62 GLY N N 104.9 0.1 1 212 64 63 ARG H H 7.90 0.01 1 213 64 63 ARG HA H 3.99 0.02 1 214 64 63 ARG N N 120.6 0.1 1 215 65 64 SER H H 8.18 0.01 1 216 65 64 SER HA H 4.35 0.02 1 217 65 64 SER N N 113.2 0.1 1 218 66 65 MET H H 9.32 0.01 1 219 66 65 MET HA H 4.90 0.02 1 220 66 65 MET N N 119.6 0.1 1 221 67 66 ARG H H 8.79 0.01 1 222 67 66 ARG HA H 5.20 0.02 1 223 67 66 ARG N N 121.0 0.1 1 224 68 67 ALA H H 8.04 0.01 1 225 68 67 ALA HA H 4.43 0.02 1 226 68 67 ALA HB H 1.54 0.02 1 227 68 67 ALA N N 122.1 0.1 1 228 69 68 ALA H H 9.29 0.01 1 229 69 68 ALA HA H 3.70 0.02 1 230 69 68 ALA HB H 0.21 0.02 1 231 69 68 ALA N N 117.4 0.1 1 232 70 69 HIS H H 8.47 0.01 1 233 70 69 HIS HA H 6.74 0.02 1 234 70 69 HIS N N 110.9 0.1 1 235 71 70 GLN H H 8.26 0.01 1 236 71 70 GLN HA H 4.56 0.02 1 237 71 70 GLN HE21 H 6.82 0.01 2 238 71 70 GLN HE22 H 7.86 0.01 2 239 71 70 GLN N N 124.8 0.1 1 240 71 70 GLN NE2 N 111.7 0.1 1 241 72 71 ASP H H 9.29 0.01 1 242 72 71 ASP HA H 4.65 0.02 1 243 72 71 ASP N N 119.0 0.1 1 244 73 72 LEU H H 7.99 0.01 1 245 73 72 LEU HA H 4.45 0.02 1 246 73 72 LEU N N 117.9 0.1 1 247 74 73 VAL H H 8.31 0.01 1 248 74 73 VAL HA H 3.83 0.02 1 249 74 73 VAL HB H 2.54 0.02 1 250 74 73 VAL N N 121.3 0.1 1 251 75 74 GLU H H 8.54 0.01 1 252 75 74 GLU HA H 4.18 0.02 1 253 75 74 GLU N N 117.3 0.1 1 254 76 75 ASN H H 8.55 0.01 1 255 76 75 ASN HA H 5.17 0.02 1 256 76 75 ASN HD21 H 7.21 0.01 2 257 76 75 ASN HD22 H 7.95 0.01 2 258 76 75 ASN N N 111.7 0.1 1 259 76 75 ASN ND2 N 116.6 0.1 1 260 77 76 ALA H H 7.70 0.01 1 261 77 76 ALA HA H 4.91 0.02 1 262 77 76 ALA HB H 1.65 0.02 1 263 77 76 ALA N N 121.7 0.1 1 264 78 77 GLY H H 8.01 0.01 1 265 78 77 GLY N N 107.3 0.1 1 266 79 78 LEU H H 7.32 0.01 1 267 79 78 LEU HA H 4.12 0.02 1 268 79 78 LEU N N 120.7 0.1 1 269 80 79 THR H H 11.10 0.01 1 270 80 79 THR HA H 4.64 0.02 1 271 80 79 THR HB H 4.23 0.02 1 272 80 79 THR HG2 H 1.35 0.02 1 273 80 79 THR N N 126.4 0.1 1 274 81 80 ASP H H 8.73 0.01 1 275 81 80 ASP HA H 3.78 0.02 1 276 81 80 ASP N N 121.5 0.1 1 277 82 81 VAL H H 7.83 0.01 1 278 82 81 VAL HA H 3.80 0.02 1 279 82 81 VAL HB H 1.74 0.02 1 280 82 81 VAL N N 114.4 0.1 1 281 83 82 HIS H H 6.60 0.01 1 282 83 82 HIS HA H 3.64 0.02 1 283 83 82 HIS N N 121.2 0.1 1 284 84 83 PHE H H 6.95 0.01 1 285 84 83 PHE HA H 2.58 0.02 1 286 84 83 PHE N N 119.8 0.1 1 287 85 84 ASP H H 8.64 0.01 1 288 85 84 ASP HA H 4.17 0.02 1 289 85 84 ASP N N 118.2 0.1 1 290 86 85 ALA H H 7.40 0.01 1 291 86 85 ALA HA H 3.93 0.02 1 292 86 85 ALA HB H 1.18 0.02 1 293 86 85 ALA N N 122.2 0.1 1 294 87 86 ILE H H 7.25 0.01 1 295 87 86 ILE HA H 3.46 0.02 1 296 87 86 ILE HB H 1.06 0.02 1 297 87 86 ILE N N 120.8 0.1 1 298 88 87 ALA H H 7.59 0.01 1 299 88 87 ALA HA H 3.59 0.02 1 300 88 87 ALA HB H 1.14 0.02 1 301 88 87 ALA N N 122.4 0.1 1 302 89 88 GLU H H 8.21 0.01 1 303 89 88 GLU HA H 3.89 0.02 1 304 89 88 GLU N N 118.4 0.1 1 305 90 89 ASN H H 8.04 0.01 1 306 90 89 ASN HA H 4.54 0.02 1 307 90 89 ASN HD21 H 8.85 0.01 2 308 90 89 ASN HD22 H 5.63 0.01 2 309 90 89 ASN N N 116.1 0.1 1 310 90 89 ASN ND2 N 111.8 0.1 1 311 91 90 LEU H H 8.38 0.01 1 312 91 90 LEU HA H 4.21 0.02 1 313 91 90 LEU N N 125.5 0.1 1 314 92 91 VAL H H 8.23 0.01 1 315 92 91 VAL HA H 3.32 0.02 1 316 92 91 VAL HB H 2.18 0.02 1 317 92 91 VAL N N 121.6 0.1 1 318 93 92 LEU H H 8.61 0.01 1 319 93 92 LEU HA H 4.14 0.02 1 320 93 92 LEU N N 118.0 0.1 1 321 94 93 THR H H 7.76 0.01 1 322 94 93 THR HA H 3.64 0.02 1 323 94 93 THR N N 116.0 0.1 1 324 95 94 LEU H H 8.00 0.01 1 325 95 94 LEU HA H 3.97 0.02 1 326 95 94 LEU N N 119.2 0.1 1 327 96 95 GLN H H 8.70 0.01 1 328 96 95 GLN HA H 4.11 0.02 1 329 96 95 GLN HE21 H 6.62 0.01 2 330 96 95 GLN HE22 H 7.40 0.01 2 331 96 95 GLN N N 119.0 0.1 1 332 96 95 GLN NE2 N 110.1 0.1 1 333 97 96 GLU H H 8.26 0.01 1 334 97 96 GLU HA H 4.11 0.02 1 335 97 96 GLU N N 122.2 0.1 1 336 98 97 LEU H H 7.48 0.01 1 337 98 97 LEU HA H 4.34 0.02 1 338 98 97 LEU N N 118.6 0.1 1 339 99 98 ASN H H 8.12 0.01 1 340 99 98 ASN HA H 4.34 0.02 1 341 99 98 ASN HD21 H 6.78 0.01 2 342 99 98 ASN HD22 H 7.50 0.01 2 343 99 98 ASN N N 115.0 0.1 1 344 99 98 ASN ND2 N 112.6 0.1 1 345 100 99 VAL H H 7.69 0.01 1 346 100 99 VAL HA H 3.77 0.02 1 347 100 99 VAL HB H 1.60 0.02 1 348 100 99 VAL N N 120.5 0.1 1 349 101 100 SER H H 8.41 0.01 1 350 101 100 SER HA H 4.16 0.02 1 351 101 100 SER N N 121.8 0.1 1 352 102 101 GLN H H 8.92 0.01 1 353 102 101 GLN HA H 3.66 0.02 1 354 102 101 GLN HE21 H 6.49 0.01 2 355 102 101 GLN HE22 H 7.89 0.01 2 356 102 101 GLN N N 124.8 0.1 1 357 102 101 GLN NE2 N 115.2 0.1 1 358 103 102 ASP H H 8.54 0.01 1 359 103 102 ASP HA H 4.31 0.02 1 360 103 102 ASP N N 115.5 0.1 1 361 104 103 LEU H H 7.28 0.01 1 362 104 103 LEU HA H 4.08 0.02 1 363 104 103 LEU N N 120.2 0.1 1 364 105 104 ILE H H 7.91 0.01 1 365 105 104 ILE HA H 3.22 0.02 1 366 105 104 ILE HB H 1.93 0.02 1 367 105 104 ILE N N 121.0 0.1 1 368 106 105 ASP H H 8.68 0.01 1 369 106 105 ASP HA H 4.29 0.02 1 370 106 105 ASP N N 118.5 0.1 1 371 107 106 GLU H H 7.38 0.01 1 372 107 106 GLU HA H 4.00 0.02 1 373 107 106 GLU N N 121.3 0.1 1 374 108 107 VAL H H 8.25 0.01 1 375 108 107 VAL HA H 3.32 0.02 1 376 108 107 VAL HB H 2.37 0.02 1 377 108 107 VAL N N 120.7 0.1 1 378 109 108 VAL H H 8.83 0.01 1 379 109 108 VAL HA H 3.43 0.02 1 380 109 108 VAL HB H 2.13 0.02 1 381 109 108 VAL N N 120.2 0.1 1 382 110 109 THR H H 8.00 0.01 1 383 110 109 THR HA H 3.96 0.02 1 384 110 109 THR HB H 4.35 0.02 1 385 110 109 THR HG2 H 1.28 0.02 1 386 110 109 THR N N 117.2 0.1 1 387 111 110 ILE H H 7.37 0.01 1 388 111 110 ILE HA H 4.07 0.02 1 389 111 110 ILE HB H 2.03 0.02 1 390 111 110 ILE N N 119.9 0.1 1 391 112 111 VAL H H 8.79 0.01 1 392 112 111 VAL HA H 3.84 0.02 1 393 112 111 VAL HB H 2.13 0.02 1 394 112 111 VAL N N 114.8 0.1 1 395 113 112 GLY H H 8.26 0.01 1 396 113 112 GLY HA2 H 4.61 0.02 2 397 113 112 GLY HA3 H 3.61 0.02 2 398 113 112 GLY N N 104.5 0.1 1 399 114 113 SER H H 7.04 0.01 1 400 114 113 SER HA H 4.40 0.02 1 401 114 113 SER N N 116.0 0.1 1 402 115 114 VAL H H 8.67 0.01 1 403 115 114 VAL HA H 3.61 0.02 1 404 115 114 VAL HB H 1.94 0.02 1 405 115 114 VAL N N 122.0 0.1 1 406 116 115 GLN H H 8.12 0.01 1 407 116 115 GLN HA H 3.94 0.02 1 408 116 115 GLN HE21 H 6.95 0.01 2 409 116 115 GLN HE22 H 7.81 0.01 2 410 116 115 GLN N N 118.1 0.1 1 411 116 115 GLN NE2 N 114.7 0.1 1 412 117 116 HIS H H 7.85 0.01 1 413 117 116 HIS HA H 4.55 0.02 1 414 117 116 HIS N N 118.7 0.1 1 415 118 117 ARG H H 8.39 0.01 1 416 118 117 ARG HA H 2.66 0.02 1 417 118 117 ARG N N 120.5 0.1 1 418 119 118 ASN H H 8.31 0.01 1 419 119 118 ASN HA H 4.11 0.02 1 420 119 118 ASN HD21 H 6.64 0.01 2 421 119 118 ASN HD22 H 7.37 0.01 2 422 119 118 ASN N N 115.4 0.1 1 423 119 118 ASN ND2 N 110.6 0.1 1 424 120 119 ASP H H 8.03 0.01 1 425 120 119 ASP HA H 4.70 0.02 1 426 120 119 ASP N N 119.7 0.1 1 427 121 120 VAL H H 8.67 0.01 1 428 121 120 VAL HA H 4.30 0.02 1 429 121 120 VAL HB H 1.55 0.02 1 430 121 120 VAL N N 120.4 0.1 1 431 122 121 LEU H H 7.70 0.01 1 432 122 121 LEU HA H 4.28 0.02 1 433 122 121 LEU N N 109.7 0.1 1 434 123 122 ASN H H 8.26 0.01 1 435 123 122 ASN HA H 4.31 0.02 1 436 123 122 ASN HD21 H 7.43 0.01 2 437 123 122 ASN HD22 H 7.77 0.01 2 438 123 122 ASN N N 118.8 0.1 1 439 123 122 ASN ND2 N 110.3 0.1 1 440 124 123 ARG H H 9.19 0.01 1 441 124 123 ARG HA H 4.32 0.02 1 442 124 123 ARG N N 124.2 0.1 1 stop_ save_ save_assigned_chem_shifts_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'prosthetic group' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 HEM HAA1 H 12.40 0.02 2 2 1 1 HEM HAA2 H 5.06 0.02 2 3 1 1 HEM HAB H 16.82 0.02 1 4 1 1 HEM HAC H 7.45 0.02 1 5 1 1 HEM HAD1 H 16.06 0.02 2 6 1 1 HEM HAD2 H 12.57 0.02 2 7 1 1 HEM HBA1 H 0.19 0.02 2 8 1 1 HEM HBA2 H -0.65 0.02 2 9 1 1 HEM HBB1 H -2.72 0.02 1 10 1 1 HEM HBB2 H -3.74 0.02 1 11 1 1 HEM HBC1 H 1.87 0.02 1 12 1 1 HEM HBC2 H 1.29 0.02 1 13 1 1 HEM HBD1 H 1.26 0.02 2 14 1 1 HEM HBD2 H 0.84 0.02 2 15 1 1 HEM HMA1 H 6.95 0.02 1 16 1 1 HEM HMA2 H 6.95 0.02 1 17 1 1 HEM HMA3 H 6.95 0.02 1 18 1 1 HEM HMB1 H 13.15 0.02 1 19 1 1 HEM HMB2 H 13.15 0.02 1 20 1 1 HEM HMB3 H 13.15 0.02 1 21 1 1 HEM HMC1 H 14.39 0.02 1 22 1 1 HEM HMC2 H 14.39 0.02 1 23 1 1 HEM HMC3 H 14.39 0.02 1 24 1 1 HEM HMD1 H 16.03 0.02 1 25 1 1 HEM HMD2 H 16.03 0.02 1 26 1 1 HEM HMD3 H 16.03 0.02 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name GlbN _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LEU N 1.691 0.125 2 4 TYR N 1.630 0.012 3 5 GLU N 1.656 0.007 4 6 LYS N 1.666 0.013 5 7 LEU N 1.629 0.007 6 8 GLY N 1.628 0.014 7 9 GLY N 1.689 0.019 8 10 ALA N 1.621 0.037 9 11 ALA N 1.600 0.108 10 12 ALA N 1.559 0.023 11 13 VAL N 1.591 0.013 12 14 ASP N 1.585 0.002 13 15 LEU N 1.555 0.004 14 16 ALA N 1.639 0.019 15 17 VAL N 1.572 0.008 16 18 GLU N 1.598 0.015 17 19 LYS N 1.570 0.009 18 20 PHE N 1.636 0.020 19 21 TYR N 1.617 0.011 20 22 GLY N 1.577 0.004 21 23 LYS N 1.594 0.004 22 24 VAL N 1.551 0.001 23 25 LEU N 1.588 0.011 24 26 ALA N 1.574 0.021 25 28 GLU N 1.621 0.080 26 29 ARG N 1.624 0.015 27 30 VAL N 1.637 0.004 28 31 ASN N 1.698 0.006 29 32 ARG N 1.692 0.010 30 33 PHE N 1.664 0.018 31 34 PHE N 1.621 0.028 32 35 VAL N 1.610 0.005 33 36 ASN N 1.645 0.118 34 37 THR N 1.469 0.008 35 38 ASP N 1.540 0.107 36 39 MET N 1.634 0.113 37 40 ALA N 1.605 0.071 38 42 GLN N 1.644 0.016 39 43 LYS N 1.653 0.021 40 45 HIS N 1.602 0.004 41 46 GLN N 1.671 0.011 42 47 LYS N 1.634 0.017 43 48 ASP N 1.649 0.007 44 49 PHE N 1.660 0.021 45 50 MET N 1.692 0.013 46 52 TYR N 1.618 0.009 47 53 ALA N 1.705 0.018 48 54 PHE N 1.613 0.020 49 55 GLY N 1.612 0.005 50 56 GLY N 1.653 0.002 51 57 THR N 1.563 0.007 52 58 ASP N 1.554 0.090 53 59 ARG N 1.510 0.009 54 60 PHE N 1.572 0.109 55 63 ARG N 1.602 0.012 56 64 SER N 1.567 0.052 57 65 MET N 1.715 0.120 58 66 ARG N 1.631 0.035 59 67 ALA N 1.544 0.012 60 68 ALA N 1.585 0.007 61 70 GLN N 1.590 0.013 62 71 ASP N 1.675 0.096 63 72 LEU N 1.545 0.006 64 73 VAL N 1.640 0.011 65 74 GLU N 1.617 0.018 66 75 ASN N 1.537 0.010 67 76 ALA N 1.520 0.012 68 77 GLY N 1.538 0.040 69 78 LEU N 1.624 0.008 70 79 THR N 1.572 0.012 71 80 ASP N 1.600 0.008 72 82 HIS N 1.607 0.011 73 83 PHE N 1.601 0.005 74 84 ASP N 1.580 0.010 75 85 ALA N 1.579 0.007 76 86 ILE N 1.561 0.015 77 87 ALA N 1.622 0.010 78 88 GLU N 1.551 0.005 79 89 ASN N 1.572 0.003 80 90 LEU N 1.666 0.012 81 91 VAL N 1.586 0.005 82 92 LEU N 1.608 0.003 83 93 THR N 1.607 0.006 84 94 LEU N 1.633 0.015 85 95 GLN N 1.588 0.004 86 96 GLU N 1.595 0.008 87 97 LEU N 1.532 0.012 88 98 ASN N 1.560 0.011 89 99 VAL N 1.549 0.006 90 100 SER N 1.560 0.021 91 101 GLN N 1.638 0.102 92 102 ASP N 1.619 0.052 93 104 ILE N 1.601 0.004 94 105 ASP N 1.588 0.005 95 106 GLU N 1.574 0.013 96 107 VAL N 1.599 0.006 97 108 VAL N 1.629 0.005 98 109 THR N 1.579 0.008 99 110 ILE N 1.602 0.009 100 111 VAL N 1.557 0.017 101 112 GLY N 1.536 0.008 102 113 SER N 1.539 0.006 103 114 VAL N 1.606 0.068 104 115 GLN N 1.581 0.019 105 116 HIS N 1.611 0.016 106 117 ARG N 1.656 0.013 107 118 ASN N 1.564 0.010 108 120 VAL N 1.585 0.008 109 121 LEU N 1.566 0.001 110 122 ASN N 1.645 0.020 111 123 ARG N 1.581 0.004 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name GlbN _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 8.468 0.107 . . 2 4 TYR N 8.492 0.062 . . 3 5 GLU N 9.088 0.061 . . 4 6 LYS N 8.950 0.070 . . 5 7 LEU N 9.386 0.070 . . 6 8 GLY N 8.267 0.108 . . 7 9 GLY N 8.752 0.048 . . 8 10 ALA N 8.478 0.181 . . 9 11 ALA N 9.273 0.029 . . 10 12 ALA N 9.466 0.009 . . 11 13 VAL N 9.735 0.072 . . 12 14 ASP N 10.062 0.053 . . 13 15 LEU N 9.630 0.021 . . 14 16 ALA N 9.880 0.039 . . 15 17 VAL N 10.134 0.049 . . 16 18 GLU N 9.996 0.073 . . 17 19 LYS N 9.632 0.050 . . 18 20 PHE N 9.508 0.077 . . 19 21 TYR N 9.833 0.021 . . 20 22 GLY N 9.329 0.048 . . 21 23 LYS N 9.175 0.020 . . 22 24 VAL N 9.468 0.066 . . 23 25 LEU N 9.745 0.039 . . 24 26 ALA N 9.588 0.020 . . 25 28 GLU N 8.486 0.151 . . 26 29 ARG N 9.926 0.043 . . 27 30 VAL N 9.254 0.043 . . 28 31 ASN N 8.995 0.016 . . 29 32 ARG N 8.809 0.071 . . 30 33 PHE N 9.468 0.023 . . 31 34 PHE N 8.833 0.018 . . 32 35 VAL N 11.228 0.043 . . 33 36 ASN N 10.262 0.039 . . 34 37 THR N 8.748 0.028 . . 35 38 ASP N 7.279 0.189 . . 36 39 MET N 8.411 0.158 . . 37 40 ALA N 8.705 0.079 . . 38 42 GLN N 9.403 0.049 . . 39 43 LYS N 9.236 0.062 . . 40 45 HIS N 9.552 0.027 . . 41 46 GLN N 9.488 0.057 . . 42 47 LYS N 9.358 0.024 . . 43 48 ASP N 9.296 0.054 . . 44 49 PHE N 9.156 0.100 . . 45 50 MET N 9.711 0.036 . . 46 52 TYR N 9.369 0.049 . . 47 53 ALA N 9.070 0.093 . . 48 54 PHE N 8.455 0.039 . . 49 55 GLY N 9.450 0.044 . . 50 56 GLY N 9.235 0.064 . . 51 57 THR N 7.827 0.040 . . 52 59 ARG N 7.513 0.056 . . 53 60 PHE N 7.382 0.068 . . 54 63 ARG N 7.920 0.040 . . 55 64 SER N 8.114 0.045 . . 56 65 MET N 9.457 0.053 . . 57 66 ARG N 8.856 0.047 . . 58 67 ALA N 8.814 0.036 . . 59 68 ALA N 9.486 0.062 . . 60 70 GLN N 8.787 0.082 . . 61 71 ASP N 9.371 0.040 . . 62 72 LEU N 9.639 0.216 . . 63 73 VAL N 9.161 0.051 . . 64 74 GLU N 9.660 0.047 . . 65 75 ASN N 8.963 0.016 . . 66 76 ALA N 8.536 0.049 . . 67 77 GLY N 7.821 0.049 . . 68 78 LEU N 8.979 0.029 . . 69 79 THR N 8.516 0.097 . . 70 80 ASP N 9.131 0.036 . . 71 82 HIS N 9.525 0.041 . . 72 83 PHE N 9.519 0.069 . . 73 84 ASP N 9.744 0.035 . . 74 85 ALA N 9.633 0.045 . . 75 86 ILE N 9.244 0.030 . . 76 87 ALA N 9.740 0.028 . . 77 88 GLU N 10.103 0.025 . . 78 89 ASN N 9.598 0.061 . . 79 90 LEU N 9.079 0.141 . . 80 91 VAL N 9.719 0.071 . . 81 92 LEU N 10.089 0.058 . . 82 93 THR N 9.293 0.050 . . 83 94 LEU N 9.626 0.135 . . 84 95 GLN N 10.124 0.055 . . 85 96 GLU N 9.470 0.025 . . 86 97 LEU N 9.159 0.035 . . 87 98 ASN N 9.395 0.037 . . 88 99 VAL N 9.734 0.014 . . 89 100 SER N 8.481 0.038 . . 90 101 GLN N 8.468 0.043 . . 91 102 ASP N 9.051 0.036 . . 92 104 ILE N 9.379 0.048 . . 93 105 ASP N 9.888 0.034 . . 94 106 GLU N 9.293 0.039 . . 95 107 VAL N 10.089 0.009 . . 96 108 VAL N 9.796 0.050 . . 97 109 THR N 9.751 0.046 . . 98 110 ILE N 9.170 0.064 . . 99 111 VAL N 25.547 0.333 . . 100 112 GLY N 9.511 0.116 . . 101 113 SER N 8.076 0.056 . . 102 114 VAL N 8.894 0.053 . . 103 115 GLN N 9.325 0.015 . . 104 116 HIS N 9.937 0.058 . . 105 117 ARG N 10.645 0.054 . . 106 118 ASN N 9.343 0.049 . . 107 120 VAL N 9.718 0.096 . . 108 121 LEU N 9.439 0.032 . . 109 122 ASN N 9.880 0.032 . . 110 123 ARG N 8.702 0.076 . . 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 GlbN _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 0.823 0.007 4 TYR 0.824 0.013 5 GLU 0.825 0.029 6 LYS 0.835 0.006 7 LEU 0.836 0.007 8 GLY 0.831 0.025 9 GLY 0.845 0.003 10 ALA 0.844 0.009 11 ALA 0.838 0.028 12 ALA 0.848 0.009 13 VAL 0.821 0.020 14 ASP 0.818 0.012 15 LEU 0.831 0.016 16 ALA 0.842 0.010 17 VAL 0.834 0.018 18 GLU 0.842 0.010 19 LYS 0.836 0.016 20 PHE 0.850 0.013 21 TYR 0.838 0.015 22 GLY 0.851 0.009 23 LYS 0.831 0.011 24 VAL 0.821 0.014 25 LEU 0.845 0.009 26 ALA 0.851 0.016 28 GLU 0.822 0.005 29 ARG 0.839 0.007 30 VAL 0.825 0.025 31 ASN 0.834 0.008 32 ARG 0.820 0.002 33 PHE 0.841 0.017 34 PHE 0.807 0.010 35 VAL 0.802 0.007 36 ASN 0.769 0.010 37 THR 0.763 0.004 38 ASP 0.777 0.007 39 MET 0.842 0.022 40 ALA 0.824 0.007 42 GLN 0.836 0.016 43 LYS 0.830 0.011 45 HIS 0.833 0.017 46 GLN 0.843 0.014 47 LYS 0.834 0.025 48 ASP 0.848 0.018 49 PHE 0.857 0.018 50 MET 0.837 0.019 52 TYR 0.850 0.022 53 ALA 0.828 0.008 54 PHE 0.825 0.006 55 GLY 0.846 0.015 56 GLY 0.849 0.013 57 THR 0.817 0.011 58 ASP 0.785 0.011 59 ARG 0.713 0.015 60 PHE 0.688 0.024 63 ARG 0.784 0.007 64 SER 0.816 0.018 65 MET 0.840 0.033 66 ARG 0.811 0.018 67 ALA 0.816 0.012 68 ALA 0.829 0.001 70 GLN 0.820 0.028 71 ASP 0.813 0.030 72 LEU 0.810 0.003 73 VAL 0.827 0.015 74 GLU 0.815 0.007 75 ASN 0.821 0.017 76 ALA 0.817 0.019 77 GLY 0.813 0.012 78 LEU 0.822 0.010 79 THR 0.834 0.010 80 ASP 0.829 0.005 82 HIS 0.842 0.009 83 PHE 0.856 0.010 84 ASP 0.837 0.009 85 ALA 0.841 0.010 86 ILE 0.847 0.025 87 ALA 0.846 0.005 88 GLU 0.821 0.014 89 ASN 0.837 0.012 90 LEU 0.835 0.010 91 VAL 0.850 0.013 92 LEU 0.844 0.011 93 THR 0.829 0.014 94 LEU 0.841 0.029 95 GLN 0.842 0.012 96 GLU 0.836 0.012 97 LEU 0.829 0.005 98 ASN 0.820 0.009 99 VAL 0.844 0.015 100 SER 0.818 0.010 101 GLN 0.816 0.018 102 ASP 0.820 0.015 104 ILE 0.825 0.009 105 ASP 0.834 0.010 106 GLU 0.824 0.015 107 VAL 0.825 0.010 108 VAL 0.824 0.009 109 THR 0.822 0.002 110 ILE 0.832 0.015 111 VAL 0.825 0.014 112 GLY 0.812 0.011 113 SER 0.805 0.001 114 VAL 0.792 0.010 115 GLN 0.805 0.004 116 HIS 0.819 0.015 117 ARG 0.822 0.012 118 ASN 0.833 0.006 120 VAL 0.835 0.016 121 LEU 0.820 0.011 122 ASN 0.836 0.017 123 ARG 0.835 0.010 stop_ save_