data_18423 ####################### # 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 with heme PTM, cyanide complex) ; _BMRB_accession_number 18423 _BMRB_flat_file_name bmr18423.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" 348 "15N chemical shifts" 135 "T1 relaxation values" 103 "T2 relaxation values" 101 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)' 18424 'holoprotein (ligand with HEM 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_HEB 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_HEB _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEB (HEME B/C)" _BMRB_code HEB _PDB_code HEB _Molecular_mass 618.503 _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 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_ 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 1.3 mM [U-15N] $entity_HEB 1.3 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' $entity_CYN 65 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlbN 1 mM 'natural abundance' $entity_HEB 1 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' $entity_CYN 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlbN 1.3 mM 'natural abundance' $entity_HEB 1.3 mM 'natural abundance' $entity_CYN 13 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 Bruker _Model DRX _Field_strength 600 _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_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $sample_1 save_ save_2D_15N_R1_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R1' _Sample_label $sample_1 save_ save_2D_15N_R2_12 _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 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH* 7.3 . 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' 0.15 . M pH 7.1 . 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 $sample_2 $sample_3 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 8.88 0.01 1 2 3 2 SER HA H 4.51 0.02 1 3 3 2 SER N N 117.6 0.1 1 4 4 3 LEU H H 9.24 0.01 1 5 4 3 LEU HA H 3.96 0.02 1 6 4 3 LEU N N 124.7 0.1 1 7 5 4 TYR H H 8.39 0.01 1 8 5 4 TYR HA H 3.95 0.02 1 9 5 4 TYR N N 116.5 0.1 1 10 6 5 GLU H H 7.99 0.01 1 11 6 5 GLU HA H 3.74 0.02 1 12 6 5 GLU N N 118.9 0.1 1 13 7 6 LYS H H 8.63 0.01 1 14 7 6 LYS HA H 3.93 0.02 1 15 7 6 LYS N N 122.0 0.1 1 16 8 7 LEU H H 8.27 0.01 1 17 8 7 LEU HA H 3.93 0.02 1 18 8 7 LEU N N 116.8 0.1 1 19 9 8 GLY H H 7.33 0.01 1 20 9 8 GLY HA2 H 3.58 0.02 2 21 9 8 GLY HA3 H 4.47 0.02 2 22 9 8 GLY N N 101.0 0.1 1 23 10 9 GLY H H 8.21 0.01 1 24 10 9 GLY HA2 H 1.91 0.02 2 25 10 9 GLY HA3 H 3.60 0.02 2 26 10 9 GLY N N 110.4 0.1 1 27 11 10 ALA H H 8.56 0.01 1 28 11 10 ALA HA H 3.99 0.02 1 29 11 10 ALA HB H 1.57 0.02 1 30 11 10 ALA N N 125.7 0.1 1 31 12 11 ALA H H 8.86 0.01 1 32 12 11 ALA HA H 4.21 0.02 1 33 12 11 ALA HB H 1.49 0.02 1 34 12 11 ALA N N 118.5 0.1 1 35 13 12 ALA H H 6.81 0.01 1 36 13 12 ALA HA H 4.23 0.02 1 37 13 12 ALA HB H 1.32 0.02 1 38 13 12 ALA N N 120.3 0.1 1 39 14 13 VAL H H 8.01 0.01 1 40 14 13 VAL HA H 3.56 0.02 1 41 14 13 VAL HB H 2.20 0.02 1 42 14 13 VAL HG1 H 1.17 0.01 1 43 14 13 VAL HG2 H 1.13 0.01 1 44 14 13 VAL N N 118.5 0.1 1 45 15 14 ASP H H 8.36 0.01 1 46 15 14 ASP HA H 4.18 0.02 1 47 15 14 ASP N N 119.2 0.1 1 48 16 15 LEU H H 7.41 0.01 1 49 16 15 LEU HA H 4.19 0.02 1 50 16 15 LEU N N 117.6 0.1 1 51 17 16 ALA H H 8.63 0.01 1 52 17 16 ALA HA H 3.94 0.02 1 53 17 16 ALA HB H 1.41 0.02 1 54 17 16 ALA N N 119.5 0.1 1 55 18 17 VAL H H 8.73 0.01 1 56 18 17 VAL HA H 3.87 0.02 1 57 18 17 VAL HB H 2.38 0.02 1 58 18 17 VAL HG1 H 1.65 0.01 1 59 18 17 VAL HG2 H 1.29 0.01 1 60 18 17 VAL N N 117.0 0.1 1 61 19 18 GLU H H 8.18 0.01 1 62 19 18 GLU HA H 4.13 0.02 1 63 19 18 GLU N N 119.2 0.1 1 64 20 19 LYS H H 8.51 0.01 1 65 20 19 LYS HA H 4.21 0.02 1 66 20 19 LYS N N 120.1 0.1 1 67 21 20 PHE H H 9.25 0.01 1 68 21 20 PHE HA H 4.72 0.02 1 69 21 20 PHE HZ H 7.51 0.01 1 70 21 20 PHE N N 123.2 0.1 1 71 22 21 TYR H H 8.54 0.01 1 72 22 21 TYR HA H 4.03 0.02 1 73 22 21 TYR N N 116.2 0.1 1 74 23 22 GLY H H 7.81 0.01 1 75 23 22 GLY HA2 H 3.91 0.02 2 76 23 22 GLY HA3 H 3.98 0.02 2 77 23 22 GLY N N 107.8 0.1 1 78 24 23 LYS H H 7.51 0.01 1 79 24 23 LYS HA H 4.07 0.02 1 80 24 23 LYS N N 121.2 0.1 1 81 25 24 VAL H H 8.39 0.01 1 82 25 24 VAL HA H 3.14 0.02 1 83 25 24 VAL HG1 H 0.27 0.01 1 84 25 24 VAL HG2 H 0.14 0.01 1 85 25 24 VAL N N 120.6 0.1 1 86 26 25 LEU H H 8.17 0.01 1 87 26 25 LEU HA H 3.94 0.02 1 88 26 25 LEU N N 114.7 0.1 1 89 27 26 ALA H H 7.07 0.01 1 90 27 26 ALA HA H 4.56 0.02 1 91 27 26 ALA HB H 1.47 0.02 1 92 27 26 ALA N N 120.8 0.1 1 93 28 27 ASP H H 7.43 0.01 1 94 28 27 ASP HA H 4.67 0.02 1 95 28 27 ASP N N 121.0 0.1 1 96 29 28 GLU H H 9.13 0.01 1 97 29 28 GLU HA H 4.21 0.02 1 98 29 28 GLU N N 127.8 0.1 1 99 30 29 ARG H H 8.83 0.01 1 100 30 29 ARG HA H 4.26 0.02 1 101 30 29 ARG N N 117.7 0.1 1 102 31 30 VAL H H 7.32 0.01 1 103 31 30 VAL HA H 5.06 0.02 1 104 31 30 VAL N N 102.2 0.1 1 105 32 31 ASN H H 8.94 0.01 1 106 32 31 ASN HA H 4.13 0.02 1 107 32 31 ASN HD21 H 6.73 0.01 2 108 32 31 ASN HD22 H 6.80 0.01 2 109 32 31 ASN N N 123.0 0.1 1 110 32 31 ASN ND2 N 106.1 0.1 1 111 33 32 ARG H H 8.46 0.01 1 112 33 32 ARG HA H 4.13 0.02 1 113 33 32 ARG N N 121.2 0.1 1 114 34 33 PHE H H 7.55 0.01 1 115 34 33 PHE HA H 4.08 0.02 1 116 34 33 PHE N N 116.5 0.1 1 117 35 34 PHE H H 7.43 0.01 1 118 35 34 PHE HA H 4.65 0.02 1 119 35 34 PHE N N 113.8 0.1 1 120 36 35 VAL H H 6.95 0.01 1 121 36 35 VAL HA H 3.91 0.02 1 122 36 35 VAL N N 118.5 0.1 1 123 37 36 ASN H H 8.47 0.01 1 124 37 36 ASN HA H 5.08 0.02 1 125 37 36 ASN HD21 H 6.88 0.01 2 126 37 36 ASN HD22 H 7.68 0.01 2 127 37 36 ASN N N 117.4 0.1 1 128 37 36 ASN ND2 N 114.0 0.1 1 129 38 37 THR H H 7.49 0.01 1 130 38 37 THR HA H 4.13 0.02 1 131 38 37 THR HB H 4.00 0.02 1 132 38 37 THR N N 119.8 0.1 1 133 39 38 ASP H H 8.61 0.01 1 134 39 38 ASP HA H 4.54 0.02 1 135 39 38 ASP N N 125.7 0.1 1 136 40 39 MET H H 8.73 0.01 1 137 40 39 MET HA H 4.42 0.02 1 138 40 39 MET N N 127.5 0.1 1 139 41 40 ALA H H 8.14 0.01 1 140 41 40 ALA HA H 4.09 0.02 1 141 41 40 ALA HB H 1.46 0.02 1 142 41 40 ALA N N 123.9 0.1 1 143 42 41 LYS H H 7.31 0.01 1 144 42 41 LYS HA H 3.77 0.02 1 145 42 41 LYS N N 120.0 0.1 1 146 43 42 GLN H H 8.36 0.01 1 147 43 42 GLN HA H 3.54 0.02 1 148 43 42 GLN HE21 H -1.96 0.02 2 149 43 42 GLN HE22 H 5.47 0.02 2 150 43 42 GLN N N 119.5 0.1 1 151 43 42 GLN NE2 N 102.2 0.1 1 152 44 43 LYS H H 8.38 0.01 1 153 44 43 LYS HA H 3.98 0.02 1 154 44 43 LYS N N 117.2 0.1 1 155 45 44 GLN H H 7.09 0.01 1 156 45 44 GLN HA H 3.98 0.02 1 157 45 44 GLN HE21 H 7.12 0.01 2 158 45 44 GLN HE22 H 7.82 0.01 2 159 45 44 GLN N N 118.5 0.1 1 160 45 44 GLN NE2 N 117.5 0.1 1 161 46 45 HIS H H 8.55 0.01 1 162 46 45 HIS HA H 4.74 0.02 1 163 46 45 HIS N N 117.5 0.1 1 164 47 46 GLN H H 8.92 0.01 1 165 47 46 GLN HA H 4.67 0.02 1 166 47 46 GLN HE21 H 9.11 0.02 2 167 47 46 GLN N N 120.2 0.1 1 168 47 46 GLN NE2 N 99.9 0.1 1 169 48 47 LYS H H 8.59 0.01 1 170 48 47 LYS HA H 3.96 0.02 1 171 48 47 LYS N N 121.2 0.1 1 172 49 48 ASP H H 8.76 0.01 1 173 49 48 ASP HA H 4.46 0.02 1 174 49 48 ASP N N 122.8 0.1 1 175 50 49 PHE H H 9.23 0.01 1 176 50 49 PHE HA H 3.60 0.02 1 177 50 49 PHE N N 124.6 0.1 1 178 51 50 MET H H 9.35 0.01 1 179 51 50 MET HA H 3.15 0.02 1 180 51 50 MET N N 119.1 0.1 1 181 52 51 THR H H 7.91 0.01 1 182 52 51 THR HA H 3.54 0.02 1 183 52 51 THR HB H 4.32 0.02 1 184 52 51 THR N N 115.0 0.1 1 185 53 52 TYR H H 7.08 0.01 1 186 53 52 TYR HA H 4.33 0.02 1 187 53 52 TYR N N 122.2 0.1 1 188 54 53 ALA H H 9.10 0.01 1 189 54 53 ALA HA H 3.24 0.02 1 190 54 53 ALA HB H 0.72 0.02 1 191 54 53 ALA N N 125.2 0.1 1 192 55 54 PHE H H 8.08 0.01 1 193 55 54 PHE HA H 4.96 0.02 1 194 55 54 PHE HZ H 7.04 0.01 1 195 55 54 PHE N N 112.2 0.1 1 196 56 55 GLY H H 7.98 0.01 1 197 56 55 GLY HA2 H 3.93 0.02 2 198 56 55 GLY HA3 H 4.28 0.02 2 199 56 55 GLY N N 107.9 0.1 1 200 57 56 GLY H H 8.89 0.01 1 201 57 56 GLY HA2 H 2.39 0.02 2 202 57 56 GLY HA3 H 3.88 0.02 2 203 57 56 GLY N N 108.6 0.1 1 204 58 57 THR H H 7.21 0.01 1 205 58 57 THR HA H 4.52 0.02 1 206 58 57 THR HB H 4.21 0.02 1 207 58 57 THR N N 111.5 0.1 1 208 59 58 ASP H H 8.34 0.01 1 209 59 58 ASP HA H 4.76 0.02 1 210 59 58 ASP N N 119.6 0.1 1 211 60 59 ARG H H 7.60 0.01 1 212 60 59 ARG HA H 4.38 0.02 1 213 60 59 ARG N N 118.4 0.1 1 214 61 60 PHE H H 8.34 0.01 1 215 61 60 PHE HA H 4.64 0.02 1 216 61 60 PHE N N 123.9 0.1 1 217 63 62 GLY H H 5.38 0.01 1 218 63 62 GLY HA2 H 3.20 0.02 2 219 63 62 GLY HA3 H 3.84 0.02 2 220 63 62 GLY N N 105.1 0.1 1 221 64 63 ARG H H 8.17 0.01 1 222 64 63 ARG HA H 4.08 0.02 1 223 64 63 ARG N N 120.8 0.1 1 224 65 64 SER H H 8.20 0.01 1 225 65 64 SER HA H 4.39 0.02 1 226 65 64 SER N N 112.9 0.1 1 227 66 65 MET H H 9.26 0.01 1 228 66 65 MET HA H 4.46 0.02 1 229 66 65 MET N N 119.3 0.1 1 230 67 66 ARG H H 8.56 0.01 1 231 67 66 ARG HA H 4.91 0.02 1 232 67 66 ARG N N 121.4 0.1 1 233 68 67 ALA H H 7.85 0.01 1 234 68 67 ALA HA H 4.34 0.02 1 235 68 67 ALA HB H 1.51 0.02 1 236 68 67 ALA N N 121.9 0.1 1 237 69 68 ALA H H 9.14 0.01 1 238 69 68 ALA HA H 3.70 0.02 1 239 69 68 ALA HB H 0.23 0.02 1 240 69 68 ALA N N 117.1 0.1 1 241 70 69 HIS H H 7.84 0.01 1 242 70 69 HIS HA H 6.14 0.02 1 243 70 69 HIS N N 110.3 0.1 1 244 71 70 GLN H H 7.94 0.01 1 245 71 70 GLN HA H 4.43 0.02 1 246 71 70 GLN HE21 H 6.77 0.01 2 247 71 70 GLN HE22 H 7.82 0.01 2 248 71 70 GLN N N 124.4 0.1 1 249 71 70 GLN NE2 N 111.6 0.1 1 250 72 71 ASP H H 9.22 0.01 1 251 72 71 ASP HA H 4.63 0.02 1 252 72 71 ASP N N 118.9 0.1 1 253 73 72 LEU H H 7.92 0.01 1 254 73 72 LEU HA H 4.47 0.02 1 255 73 72 LEU N N 117.8 0.1 1 256 74 73 VAL H H 8.10 0.01 1 257 74 73 VAL HA H 3.84 0.02 1 258 74 73 VAL HB H 2.49 0.02 1 259 74 73 VAL HG1 H 1.14 0.01 1 260 74 73 VAL HG2 H 1.39 0.01 1 261 74 73 VAL N N 121.1 0.1 1 262 75 74 GLU H H 8.45 0.01 1 263 75 74 GLU HA H 4.20 0.02 1 264 75 74 GLU N N 117.3 0.1 1 265 76 75 ASN H H 8.58 0.01 1 266 76 75 ASN HA H 5.21 0.02 1 267 76 75 ASN HD21 H 7.20 0.01 2 268 76 75 ASN HD22 H 7.97 0.01 2 269 76 75 ASN N N 111.8 0.1 1 270 76 75 ASN ND2 N 116.5 0.1 1 271 77 76 ALA H H 7.74 0.01 1 272 77 76 ALA HA H 4.99 0.02 1 273 77 76 ALA HB H 1.75 0.02 1 274 77 76 ALA N N 121.6 0.1 1 275 78 77 GLY H H 8.10 0.01 1 276 78 77 GLY HA2 H 4.01 0.02 2 277 78 77 GLY N N 107.5 0.1 1 278 79 78 LEU H H 7.38 0.01 1 279 79 78 LEU HA H 4.34 0.02 1 280 79 78 LEU N N 120.7 0.1 1 281 80 79 THR H H 11.22 0.01 1 282 80 79 THR HA H 4.77 0.02 1 283 80 79 THR N N 126.1 0.1 1 284 81 80 ASP H H 8.78 0.01 1 285 81 80 ASP HA H 3.93 0.02 1 286 81 80 ASP N N 121.4 0.1 1 287 82 81 VAL H H 7.98 0.01 1 288 82 81 VAL HA H 3.95 0.02 1 289 82 81 VAL N N 114.9 0.1 1 290 83 82 HIS H H 6.77 0.01 1 291 83 82 HIS HA H 3.96 0.02 1 292 83 82 HIS N N 121.6 0.1 1 293 84 83 PHE H H 7.41 0.01 1 294 84 83 PHE HA H 3.20 0.02 1 295 84 83 PHE N N 119.6 0.1 1 296 85 84 ASP H H 8.90 0.01 1 297 85 84 ASP HA H 4.32 0.02 1 298 85 84 ASP N N 119.6 0.1 1 299 86 85 ALA H H 7.57 0.01 1 300 86 85 ALA HA H 4.05 0.02 1 301 86 85 ALA HB H 1.37 0.02 1 302 86 85 ALA N N 122.3 0.1 1 303 87 86 ILE H H 7.49 0.01 1 304 87 86 ILE HA H 3.65 0.02 1 305 87 86 ILE N N 120.6 0.1 1 306 88 87 ALA H H 7.57 0.01 1 307 88 87 ALA HA H 3.67 0.02 1 308 88 87 ALA HB H 1.25 0.02 1 309 88 87 ALA N N 122.6 0.1 1 310 89 88 GLU H H 8.25 0.01 1 311 89 88 GLU HA H 3.93 0.02 1 312 89 88 GLU N N 118.2 0.1 1 313 90 89 ASN H H 8.09 0.01 1 314 90 89 ASN HA H 4.58 0.02 1 315 90 89 ASN HD21 H 8.91 0.01 2 316 90 89 ASN HD22 H 5.65 0.01 2 317 90 89 ASN N N 116.0 0.1 1 318 90 89 ASN ND2 N 111.5 0.1 1 319 91 90 LEU H H 8.34 0.01 1 320 91 90 LEU HA H 4.17 0.02 1 321 91 90 LEU N N 125.2 0.1 1 322 92 91 VAL H H 8.24 0.01 1 323 92 91 VAL HA H 3.34 0.02 1 324 92 91 VAL N N 121.7 0.1 1 325 93 92 LEU H H 8.65 0.01 1 326 93 92 LEU HA H 4.17 0.02 1 327 93 92 LEU N N 118.1 0.1 1 328 94 93 THR H H 7.70 0.01 1 329 94 93 THR HA H 3.65 0.02 1 330 94 93 THR HB H 4.75 0.02 1 331 94 93 THR N N 116.0 0.1 1 332 95 94 LEU H H 7.98 0.01 1 333 95 94 LEU HA H 3.97 0.02 1 334 95 94 LEU N N 119.2 0.1 1 335 96 95 GLN H H 8.66 0.01 1 336 96 95 GLN HA H 4.13 0.02 1 337 96 95 GLN HE21 H 6.65 0.01 2 338 96 95 GLN HE22 H 7.39 0.01 2 339 96 95 GLN N N 118.9 0.1 1 340 96 95 GLN NE2 N 110.1 0.1 1 341 97 96 GLU H H 8.31 0.01 1 342 97 96 GLU HA H 4.13 0.02 1 343 97 96 GLU N N 122.2 0.1 1 344 98 97 LEU H H 7.51 0.01 1 345 98 97 LEU HA H 4.36 0.02 1 346 98 97 LEU N N 118.6 0.1 1 347 99 98 ASN H H 8.14 0.01 1 348 99 98 ASN HA H 4.36 0.02 1 349 99 98 ASN HD21 H 6.79 0.01 2 350 99 98 ASN HD22 H 7.50 0.01 2 351 99 98 ASN N N 115.1 0.1 1 352 99 98 ASN ND2 N 112.4 0.1 1 353 100 99 VAL H H 7.69 0.01 1 354 100 99 VAL HA H 3.79 0.02 1 355 100 99 VAL HB H 1.63 0.02 1 356 100 99 VAL HG1 H 0.97 0.01 1 357 100 99 VAL HG2 H 1.00 0.01 1 358 100 99 VAL N N 120.4 0.1 1 359 101 100 SER H H 8.39 0.01 1 360 101 100 SER HA H 4.19 0.02 1 361 101 100 SER N N 121.7 0.1 1 362 102 101 GLN H H 8.93 0.01 1 363 102 101 GLN HA H 3.69 0.02 1 364 102 101 GLN HE21 H 6.57 0.01 2 365 102 101 GLN HE22 H 7.92 0.01 2 366 102 101 GLN N N 124.6 0.1 1 367 102 101 GLN NE2 N 115.3 0.1 1 368 103 102 ASP H H 8.56 0.01 1 369 103 102 ASP HA H 4.33 0.02 1 370 103 102 ASP N N 115.5 0.1 1 371 104 103 LEU H H 7.29 0.01 1 372 104 103 LEU HA H 4.11 0.02 1 373 104 103 LEU N N 120.2 0.1 1 374 105 104 ILE H H 7.97 0.01 1 375 105 104 ILE HA H 3.25 0.02 1 376 105 104 ILE HB H 1.95 0.02 1 377 105 104 ILE N N 121.2 0.1 1 378 106 105 ASP H H 8.75 0.01 1 379 106 105 ASP HA H 4.30 0.02 1 380 106 105 ASP N N 118.8 0.1 1 381 107 106 GLU H H 7.36 0.01 1 382 107 106 GLU HA H 4.07 0.02 1 383 107 106 GLU N N 120.8 0.1 1 384 108 107 VAL H H 8.30 0.01 1 385 108 107 VAL HA H 3.38 0.02 1 386 108 107 VAL HB H 2.38 0.02 1 387 108 107 VAL HG1 H 0.88 0.01 1 388 108 107 VAL HG2 H 0.62 0.01 1 389 108 107 VAL N N 121.5 0.1 1 390 109 108 VAL H H 8.99 0.01 1 391 109 108 VAL HA H 3.46 0.02 1 392 109 108 VAL N N 121.7 0.1 1 393 110 109 THR H H 7.89 0.01 1 394 110 109 THR HA H 4.05 0.02 1 395 110 109 THR HB H 4.39 0.02 1 396 110 109 THR N N 115.9 0.1 1 397 111 110 ILE H H 7.42 0.01 1 398 111 110 ILE HA H 4.17 0.02 1 399 111 110 ILE HB H 2.10 0.02 1 400 111 110 ILE N N 120.3 0.1 1 401 112 111 VAL H H 8.60 0.01 1 402 112 111 VAL HA H 4.17 0.02 1 403 112 111 VAL N N 111.8 0.1 1 404 113 112 GLY H H 8.28 0.01 1 405 113 112 GLY HA2 H 3.65 0.02 2 406 113 112 GLY HA3 H 4.77 0.02 2 407 113 112 GLY N N 105.7 0.1 1 408 114 113 SER H H 7.09 0.01 1 409 114 113 SER HA H 4.43 0.02 1 410 114 113 SER N N 115.9 0.1 1 411 115 114 VAL H H 8.67 0.01 1 412 115 114 VAL HA H 3.67 0.02 1 413 115 114 VAL N N 121.9 0.1 1 414 116 115 GLN H H 8.10 0.01 1 415 116 115 GLN HA H 3.95 0.02 1 416 116 115 GLN HE21 H 6.99 0.01 2 417 116 115 GLN HE22 H 7.82 0.01 2 418 116 115 GLN N N 118.7 0.1 1 419 116 115 GLN NE2 N 114.7 0.1 1 420 117 116 HIS H H 8.07 0.01 1 421 117 116 HIS HA H 4.57 0.02 1 422 117 116 HIS N N 119.9 0.1 1 423 118 117 ARG H H 8.04 0.01 1 424 118 117 ARG HA H 2.50 0.02 1 425 118 117 ARG N N 119.5 0.1 1 426 119 118 ASN H H 8.47 0.01 1 427 119 118 ASN HA H 4.05 0.02 1 428 119 118 ASN HD21 H 6.54 0.01 2 429 119 118 ASN HD22 H 7.31 0.01 2 430 119 118 ASN N N 115.9 0.1 1 431 119 118 ASN ND2 N 109.7 0.1 1 432 120 119 ASP H H 7.95 0.01 1 433 120 119 ASP HA H 4.45 0.02 1 434 120 119 ASP N N 119.6 0.1 1 435 121 120 VAL H H 8.10 0.01 1 436 121 120 VAL HA H 3.42 0.02 1 437 121 120 VAL HB H 1.04 0.02 1 438 121 120 VAL HG1 H -0.68 0.01 1 439 121 120 VAL HG2 H -1.11 0.01 1 440 121 120 VAL N N 119.2 0.1 1 441 122 121 LEU H H 7.74 0.01 1 442 122 121 LEU HA H 4.23 0.02 1 443 122 121 LEU N N 110.0 0.1 1 444 123 122 ASN H H 8.01 0.01 1 445 123 122 ASN HA H 4.20 0.02 1 446 123 122 ASN HD21 H 7.32 0.01 2 447 123 122 ASN HD22 H 7.50 0.01 2 448 123 122 ASN N N 118.8 0.1 1 449 123 122 ASN ND2 N 110.2 0.1 1 450 124 123 ARG H H 9.06 0.01 1 451 124 123 ARG HA H 4.30 0.02 1 452 124 123 ARG N N 124.3 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_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 HEB HAA1 H 14.24 0.02 2 2 1 1 HEB HAA2 H 5.63 0.02 2 3 1 1 HEB HAB H 3.93 0.02 1 4 1 1 HEB HAC H 8.02 0.02 1 5 1 1 HEB HAD1 H 13.05 0.02 2 6 1 1 HEB HAD2 H 12.27 0.02 2 7 1 1 HEB HBA1 H 1.11 0.02 2 8 1 1 HEB HBA2 H 0.20 0.02 2 9 1 1 HEB HBB1 H 3.44 0.02 1 10 1 1 HEB HBB2 H 3.44 0.02 1 11 1 1 HEB HBB3 H 3.44 0.02 1 12 1 1 HEB HBC1 H 1.11 0.02 1 13 1 1 HEB HBC2 H 2.18 0.02 1 14 1 1 HEB HBD1 H 1.38 0.02 2 15 1 1 HEB HBD2 H 1.12 0.02 2 16 1 1 HEB HHA H -0.02 0.05 1 17 1 1 HEB HHB H 2.21 0.05 1 18 1 1 HEB HHC H -3.22 0.05 1 19 1 1 HEB HHD H 1.07 0.05 1 20 1 1 HEB HMA1 H 9.94 0.02 1 21 1 1 HEB HMA2 H 9.94 0.02 1 22 1 1 HEB HMA3 H 9.94 0.02 1 23 1 1 HEB HMB1 H 8.97 0.02 1 24 1 1 HEB HMB2 H 8.97 0.02 1 25 1 1 HEB HMB3 H 8.97 0.02 1 26 1 1 HEB HMC1 H 15.70 0.02 1 27 1 1 HEB HMC2 H 15.70 0.02 1 28 1 1 HEB HMC3 H 15.70 0.02 1 29 1 1 HEB HMD1 H 13.11 0.02 1 30 1 1 HEB HMD2 H 13.11 0.02 1 31 1 1 HEB HMD3 H 13.11 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 2 SER N 1.396 0.054 2 3 LEU N 1.690 0.026 3 4 TYR N 1.685 0.004 4 6 LYS N 1.671 0.005 5 7 LEU N 1.635 0.006 6 8 GLY N 1.629 0.006 7 9 GLY N 1.709 0.010 8 11 ALA N 1.606 0.063 9 12 ALA N 1.567 0.023 10 14 ASP N 1.606 0.010 11 15 LEU N 1.555 0.008 12 16 ALA N 1.654 0.007 13 17 VAL N 1.598 0.004 14 18 GLU N 1.604 0.011 15 19 LYS N 1.609 0.006 16 20 PHE N 1.641 0.007 17 21 TYR N 1.621 0.007 18 22 GLY N 1.594 0.003 19 23 LYS N 1.597 0.013 20 24 VAL N 1.556 0.003 21 25 LEU N 1.598 0.007 22 26 ALA N 1.561 0.003 23 27 ASP N 1.566 0.012 24 28 GLU N 1.606 0.016 25 29 ARG N 1.638 0.011 26 30 VAL N 1.637 0.010 27 31 ASN N 1.705 0.014 28 32 ARG N 1.694 0.005 29 33 PHE N 1.679 0.018 30 34 PHE N 1.622 0.018 31 35 VAL N 1.593 0.008 32 37 THR N 1.485 0.011 33 39 MET N 1.647 0.038 34 40 ALA N 1.612 0.025 35 43 LYS N 1.653 0.004 36 44 GLN N 1.575 0.008 37 45 HIS N 1.616 0.008 38 46 GLN N 1.697 0.015 39 47 LYS N 1.654 0.011 40 48 ASP N 1.654 0.009 41 49 PHE N 1.674 0.006 42 50 MET N 1.701 0.005 43 51 THR N 1.637 0.007 44 52 TYR N 1.613 0.007 45 53 ALA N 1.718 0.011 46 54 PHE N 1.634 0.010 47 55 GLY N 1.635 0.009 48 56 GLY N 1.669 0.012 49 57 THR N 1.554 0.009 50 59 ARG N 1.519 0.017 51 60 PHE N 1.573 0.067 52 63 ARG N 1.625 0.014 53 64 SER N 1.573 0.013 54 65 MET N 1.711 0.038 55 66 ARG N 1.618 0.006 56 67 ALA N 1.562 0.012 57 68 ALA N 1.591 0.003 58 70 GLN N 1.592 0.005 59 71 ASP N 1.664 0.019 60 72 LEU N 1.563 0.004 61 73 VAL N 1.641 0.007 62 76 ALA N 1.518 0.006 63 77 GLY N 1.537 0.010 64 79 THR N 1.564 0.014 65 80 ASP N 1.614 0.013 66 81 VAL N 1.591 0.009 67 82 HIS N 1.631 0.027 68 83 PHE N 1.610 0.026 69 84 ASP N 1.601 0.014 70 85 ALA N 1.604 0.015 71 86 ILE N 1.566 0.008 72 87 ALA N 1.633 0.013 73 88 GLU N 1.568 0.009 74 89 ASN N 1.585 0.009 75 90 LEU N 1.670 0.004 76 91 VAL N 1.594 0.006 77 92 LEU N 1.617 0.002 78 93 THR N 1.603 0.009 79 95 GLN N 1.588 0.003 80 96 GLU N 1.597 0.005 81 97 LEU N 1.541 0.007 82 98 ASN N 1.551 0.009 83 99 VAL N 1.562 0.004 84 100 SER N 1.560 0.006 85 101 GLN N 1.646 0.063 86 102 ASP N 1.610 0.010 87 104 ILE N 1.601 0.004 88 105 ASP N 1.597 0.007 89 107 VAL N 1.611 0.009 90 108 VAL N 1.635 0.012 91 109 THR N 1.601 0.009 92 110 ILE N 1.619 0.014 93 112 GLY N 1.544 0.006 94 113 SER N 1.559 0.009 95 114 VAL N 1.613 0.021 96 115 GLN N 1.573 0.017 97 116 HIS N 1.640 0.016 98 117 ARG N 1.657 0.010 99 118 ASN N 1.589 0.006 100 119 ASP N 1.553 0.011 101 120 VAL N 1.578 0.011 102 121 LEU N 1.587 0.007 103 123 ARG N 1.582 0.007 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 2 SER N 7.8739 0.2924 . . 2 3 LEU N 8.9898 0.1525 . . 3 4 TYR N 9.2919 0.1379 . . 4 6 LYS N 8.9655 0.139 . . 5 7 LEU N 9.5954 0.1233 . . 6 8 GLY N 8.8803 0.1143 . . 7 9 GLY N 9.0246 0.1723 . . 8 11 ALA N 9.7944 0.2649 . . 9 12 ALA N 9.307 0.2092 . . 10 14 ASP N 10.0159 0.1254 . . 11 15 LEU N 9.7027 0.1409 . . 12 16 ALA N 9.6216 0.1424 . . 13 17 VAL N 10.0892 0.1351 . . 14 18 GLU N 9.8423 0.1905 . . 15 19 LYS N 9.5455 0.138 . . 16 20 PHE N 9.3769 0.1687 . . 17 21 TYR N 9.9716 0.1447 . . 18 22 GLY N 9.4077 0.0998 . . 19 23 LYS N 9.2026 0.1931 . . 20 24 VAL N 9.2168 0.1624 . . 21 25 LEU N 9.9652 0.1301 . . 22 26 ALA N 9.6739 0.1153 . . 23 27 ASP N 8.5775 0.1836 . . 24 28 GLU N 9.0225 0.2983 . . 25 29 ARG N 10.0644 0.202 . . 26 30 VAL N 9.2769 0.2699 . . 27 31 ASN N 8.9582 0.2145 . . 28 32 ARG N 8.9576 0.1407 . . 29 33 PHE N 9.5498 0.1468 . . 30 34 PHE N 9.1375 0.1387 . . 31 35 VAL N 10.8815 0.1475 . . 32 37 THR N 8.98 0.2525 . . 33 39 MET N 9.2155 0.3419 . . 34 40 ALA N 8.9241 0.1689 . . 35 43 LYS N 9.4904 0.1214 . . 36 44 GLN N 9.3578 0.1113 . . 37 45 HIS N 9.8695 0.1406 . . 38 46 GLN N 9.5363 0.1762 . . 39 48 ASP N 9.277 0.2219 . . 40 49 PHE N 9.3531 0.1114 . . 41 50 MET N 9.568 0.1454 . . 42 51 THR N 9.4345 0.1406 . . 43 52 TYR N 9.3597 0.1571 . . 44 53 ALA N 9.6929 0.1239 . . 45 54 PHE N 8.9623 0.1579 . . 46 55 GLY N 9.8385 0.1856 . . 47 56 GLY N 9.6421 0.207 . . 48 57 THR N 8.4261 0.1621 . . 49 59 ARG N 8.0966 0.213 . . 50 60 PHE N 8.2677 0.1699 . . 51 63 ARG N 8.0947 0.2253 . . 52 64 SER N 8.9351 0.2087 . . 53 65 MET N 9.7251 0.194 . . 54 67 ALA N 9.03 0.1956 . . 55 68 ALA N 9.5733 0.1691 . . 56 70 GLN N 8.9222 0.1213 . . 57 71 ASP N 9.4866 0.1606 . . 58 72 LEU N 9.6166 0.1079 . . 59 73 VAL N 9.1002 0.2076 . . 60 76 ALA N 8.4905 0.1291 . . 61 77 GLY N 8.0974 0.1821 . . 62 79 THR N 9.2236 0.0905 . . 63 80 ASP N 9.4164 0.2876 . . 64 81 VAL N 9.7287 0.1569 . . 65 82 HIS N 9.3633 0.2673 . . 66 83 PHE N 9.4245 0.1859 . . 67 84 ASP N 9.6829 0.2045 . . 68 85 ALA N 9.3146 0.2198 . . 69 86 ILE N 9.0597 0.2699 . . 70 87 ALA N 9.3735 0.2927 . . 71 88 GLU N 9.9538 0.1546 . . 72 89 ASN N 9.8267 0.1519 . . 73 90 LEU N 9.6022 0.1046 . . 74 91 VAL N 9.4423 0.1486 . . 75 92 LEU N 9.9991 0.1124 . . 76 93 THR N 9.5865 0.1231 . . 77 95 GLN N 9.9565 0.1495 . . 78 96 GLU N 9.3353 0.1467 . . 79 97 LEU N 9.0322 0.1441 . . 80 98 ASN N 9.6048 0.1014 . . 81 99 VAL N 9.5507 0.1236 . . 82 100 SER N 8.4686 0.15 . . 83 101 GLN N 9.1068 0.1754 . . 84 102 ASP N 9.443 0.1596 . . 85 104 ILE N 9.1866 0.1395 . . 86 105 ASP N 9.6739 0.1703 . . 87 107 VAL N 9.47 0.1537 . . 88 108 VAL N 9.5544 0.1493 . . 89 109 THR N 10.2368 0.14 . . 90 110 ILE N 9.0726 0.225 . . 91 112 GLY N 9.0131 0.093 . . 92 113 SER N 8.6029 0.1178 . . 93 114 VAL N 9.1251 0.2244 . . 94 115 GLN N 9.5255 0.1672 . . 95 116 HIS N 9.4858 0.2301 . . 96 117 ARG N 9.6192 0.2073 . . 97 118 ASN N 9.8254 0.1398 . . 98 119 ASP N 9.3012 0.1847 . . 99 120 VAL N 9.2791 0.3062 . . 100 121 LEU N 9.6305 0.1383 . . 101 123 ARG N 9.1857 0.1438 . . 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 2 SER 0.585 0.011 3 LEU 0.812 0.002 4 TYR 0.824 0.008 6 LYS 0.833 0.012 7 LEU 0.802 0.003 8 GLY 0.815 0.008 9 GLY 0.814 0.002 11 ALA 0.822 0.003 14 ASP 0.803 0.011 15 LEU 0.812 0.009 16 ALA 0.806 0.007 17 VAL 0.816 0.009 18 GLU 0.817 0.008 19 LYS 0.819 0.004 20 PHE 0.817 0.006 21 TYR 0.828 0.002 22 GLY 0.830 0.005 23 LYS 0.820 0.003 24 VAL 0.814 0.004 25 LEU 0.826 0.006 26 ALA 0.834 0.001 27 ASP 0.811 0.009 28 GLU 0.807 0.003 29 ARG 0.827 0.007 30 VAL 0.813 0.008 31 ASN 0.821 0.002 32 ARG 0.804 0.002 33 PHE 0.814 0.010 34 PHE 0.804 0.017 35 VAL 0.795 0.002 39 MET 0.821 0.004 40 ALA 0.816 0.005 43 LYS 0.824 0.012 44 GLN 0.824 0.007 45 HIS 0.804 0.009 46 GLN 0.813 0.001 47 LYS 0.827 0.018 48 ASP 0.825 0.009 49 PHE 0.829 0.008 50 MET 0.819 0.002 51 THR 0.824 0.008 52 TYR 0.814 0.007 53 ALA 0.824 0.002 54 PHE 0.810 0.004 55 GLY 0.831 0.001 56 GLY 0.825 0.006 57 THR 0.809 0.002 59 ARG 0.690 0.002 60 PHE 0.707 0.007 63 ARG 0.763 0.006 64 SER 0.799 0.002 65 MET 0.820 0.006 66 ARG 0.808 0.011 67 ALA 0.801 0.006 68 ALA 0.809 0.007 70 GLN 0.805 0.006 71 ASP 0.811 0.007 72 LEU 0.800 0.002 73 VAL 0.814 0.008 76 ALA 0.813 0.006 77 GLY 0.809 0.003 79 THR 0.819 0.004 80 ASP 0.820 0.007 81 VAL 0.803 0.003 82 HIS 0.820 0.007 83 PHE 0.806 0.029 84 ASP 0.814 0.006 88 GLU 0.821 0.008 89 ASN 0.813 0.004 90 LEU 0.821 0.001 91 VAL 0.816 0.010 92 LEU 0.816 0.010 93 THR 0.819 0.009 95 GLN 0.810 0.001 96 GLU 0.821 0.008 97 LEU 0.798 0.009 98 ASN 0.804 0.004 100 SER 0.790 0.004 101 GLN 0.814 0.003 102 ASP 0.809 0.003 104 ILE 0.813 0.004 105 ASP 0.810 0.004 107 VAL 0.808 0.002 108 VAL 0.812 0.007 109 THR 0.815 0.004 114 VAL 0.768 0.008 115 GLN 0.768 0.009 116 HIS 0.816 0.004 117 ARG 0.826 0.007 118 ASN 0.816 0.006 119 ASP 0.826 0.010 120 VAL 0.845 0.015 123 ARG 0.818 0.010 stop_ save_