data_18422 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone dynamics of the truncated (2/2) hemoglobin from Synechococcus sp. PCC 7002 (ferrous form with heme PTM, carbonmonoxy complex) ; _BMRB_accession_number 18422 _BMRB_flat_file_name bmr18422.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" 409 "13C chemical shifts" 348 "15N chemical shifts" 134 "T1 relaxation values" 92 "T2 relaxation values" 94 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' 18423 'holoprotein (ligand with HEB and CN)' 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_CMO 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_CMO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CMO (CARBON MONOXIDE)" _BMRB_code CMO _PDB_code CMO _Molecular_mass 28.010 _Mol_charge 0 _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 . ? O O O . 1 . ? 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 O ? ? 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 0.7 mM '[U-13C; U-15N]' $entity_HEB 0.7 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' dithionite 7 mM 'natural abundance' $entity_CMO 0.7-1.6 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 1.8 mM [U-15N] $entity_HEB 1.8 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' dithionite 18 mM 'natural abundance' $entity_CMO 1.8-2.7 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 mM [U-15N] $entity_HEB 1 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' dithionite 10 mM 'natural abundance' $entity_CMO 1-1.8 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlbN 0.9 mM 'natural abundance' $entity_HEB 0.9 mM 'natural abundance' 'potassium phosphate' 100 mM 'natural abundance' dithionite 14 mM 'natural abundance' $entity_CMO 0.9-1.8 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_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_DQF-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_NOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $sample_3 save_ save_2D_15N_R1_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R1' _Sample_label $sample_2 save_ save_2D_15N_R2_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N R2' _Sample_label $sample_3 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.1 . M pH 7.3 . 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' 0.3 . M pH* 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HNCO' '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_4 $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 C C 174.4 0.3 1 3 3 2 SER CA C 57.4 0.3 1 4 3 2 SER CB C 65.5 0.3 1 5 3 2 SER N N 117.7 0.1 1 6 4 3 LEU H H 9.21 0.01 1 7 4 3 LEU HA H 3.94 0.01 1 8 4 3 LEU C C 177.2 0.3 1 9 4 3 LEU CA C 58.7 0.3 1 10 4 3 LEU CB C 40.7 0.3 1 11 4 3 LEU N N 124.8 0.1 1 12 5 4 TYR H H 8.37 0.01 1 13 5 4 TYR HA H 3.93 0.01 1 14 5 4 TYR HD1 H 7.02 0.01 3 15 5 4 TYR HD2 H 7.02 0.01 3 16 5 4 TYR HE1 H 6.83 0.01 3 17 5 4 TYR HE2 H 6.83 0.01 3 18 5 4 TYR C C 176.3 0.3 1 19 5 4 TYR CA C 61.7 0.3 1 20 5 4 TYR CB C 39.2 0.3 1 21 5 4 TYR N N 116.6 0.1 1 22 6 5 GLU H H 7.97 0.01 1 23 6 5 GLU HA H 3.71 0.01 1 24 6 5 GLU HG2 H 2.38 0.01 2 25 6 5 GLU C C 180.9 0.3 1 26 6 5 GLU CA C 59.6 0.3 1 27 6 5 GLU CB C 29.9 0.3 1 28 6 5 GLU N N 118.8 0.1 1 29 7 6 LYS H H 8.62 0.01 1 30 7 6 LYS HA H 3.89 0.01 1 31 7 6 LYS C C 178.8 0.3 1 32 7 6 LYS CA C 60.1 0.3 1 33 7 6 LYS CB C 32.7 0.3 1 34 7 6 LYS N N 122.0 0.1 1 35 8 7 LEU H H 8.24 0.01 1 36 8 7 LEU HA H 3.87 0.01 1 37 8 7 LEU C C 175.9 0.3 1 38 8 7 LEU CA C 56.3 0.3 1 39 8 7 LEU CB C 43.4 0.3 1 40 8 7 LEU N N 116.9 0.1 1 41 9 8 GLY H H 7.29 0.01 1 42 9 8 GLY HA2 H 3.53 0.01 2 43 9 8 GLY HA3 H 4.41 0.01 2 44 9 8 GLY C C 175.5 0.3 1 45 9 8 GLY CA C 44.0 0.3 1 46 9 8 GLY N N 101.0 0.1 1 47 10 9 GLY H H 8.18 0.01 1 48 10 9 GLY HA2 H 3.57 0.01 2 49 10 9 GLY HA3 H 1.90 0.01 2 50 10 9 GLY C C 173.6 0.3 1 51 10 9 GLY CA C 44.5 0.3 1 52 10 9 GLY N N 110.4 0.1 1 53 11 10 ALA H H 8.54 0.01 1 54 11 10 ALA HA H 3.92 0.01 1 55 11 10 ALA HB H 1.52 0.01 1 56 11 10 ALA C C 180.3 0.3 1 57 11 10 ALA CA C 56.2 0.3 1 58 11 10 ALA CB C 18.6 0.3 1 59 11 10 ALA N N 125.8 0.1 1 60 12 11 ALA H H 8.77 0.01 1 61 12 11 ALA HA H 4.13 0.01 1 62 12 11 ALA HB H 1.42 0.01 1 63 12 11 ALA C C 180.2 0.3 1 64 12 11 ALA CA C 54.8 0.3 1 65 12 11 ALA CB C 18.4 0.3 1 66 12 11 ALA N N 118.4 0.1 1 67 13 12 ALA H H 6.74 0.01 1 68 13 12 ALA HA H 4.13 0.01 1 69 13 12 ALA HB H 1.25 0.01 1 70 13 12 ALA C C 179.7 0.3 1 71 13 12 ALA CA C 54.5 0.3 1 72 13 12 ALA CB C 19.3 0.3 1 73 13 12 ALA N N 120.2 0.1 1 74 14 13 VAL H H 7.94 0.01 1 75 14 13 VAL HA H 3.39 0.01 1 76 14 13 VAL HB H 2.13 0.01 1 77 14 13 VAL C C 177.0 0.3 1 78 14 13 VAL CA C 67.4 0.3 1 79 14 13 VAL CB C 31.7 0.3 1 80 14 13 VAL N N 118.5 0.1 1 81 15 14 ASP H H 8.26 0.01 1 82 15 14 ASP HA H 4.05 0.01 1 83 15 14 ASP C C 177.6 0.3 1 84 15 14 ASP CA C 58.5 0.3 1 85 15 14 ASP CB C 42.0 0.3 1 86 15 14 ASP N N 119.2 0.1 1 87 16 15 LEU H H 7.30 0.01 1 88 16 15 LEU HA H 4.05 0.01 1 89 16 15 LEU C C 179.2 0.3 1 90 16 15 LEU CA C 57.7 0.3 1 91 16 15 LEU CB C 42.7 0.3 1 92 16 15 LEU N N 117.8 0.1 1 93 17 16 ALA H H 8.48 0.01 1 94 17 16 ALA HA H 3.73 0.01 1 95 17 16 ALA HB H 1.21 0.01 1 96 17 16 ALA C C 179.3 0.3 1 97 17 16 ALA CA C 55.0 0.3 1 98 17 16 ALA CB C 16.8 0.3 1 99 17 16 ALA N N 119.9 0.1 1 100 18 17 VAL H H 8.56 0.01 1 101 18 17 VAL HA H 3.34 0.01 1 102 18 17 VAL HB H 2.10 0.01 1 103 18 17 VAL HG1 H 1.06 0.01 2 104 18 17 VAL HG2 H 0.90 0.01 2 105 18 17 VAL C C 177.7 0.3 1 106 18 17 VAL CA C 68.0 0.3 1 107 18 17 VAL CB C 31.2 0.3 1 108 18 17 VAL N N 117.0 0.1 1 109 19 18 GLU H H 7.88 0.01 1 110 19 18 GLU HA H 3.82 0.01 1 111 19 18 GLU C C 179.9 0.3 1 112 19 18 GLU CA C 59.9 0.3 1 113 19 18 GLU CB C 29.3 0.3 1 114 19 18 GLU N N 118.6 0.1 1 115 20 19 LYS H H 8.15 0.01 1 116 20 19 LYS C C 178.9 0.3 1 117 20 19 LYS CA C 58.7 0.3 1 118 20 19 LYS CB C 32.2 0.3 1 119 20 19 LYS N N 119.5 0.1 1 120 21 20 PHE H H 8.88 0.01 1 121 21 20 PHE HA H 4.13 0.01 1 122 21 20 PHE HD1 H 5.98 0.01 3 123 21 20 PHE HD2 H 5.98 0.01 3 124 21 20 PHE HE1 H 5.90 0.01 3 125 21 20 PHE HE2 H 5.90 0.01 3 126 21 20 PHE HZ H 5.55 0.01 1 127 21 20 PHE C C 176.9 0.3 1 128 21 20 PHE CA C 59.8 0.3 1 129 21 20 PHE CB C 39.0 0.3 1 130 21 20 PHE N N 122.9 0.1 1 131 22 21 TYR H H 8.03 0.01 1 132 22 21 TYR HA H 3.09 0.01 1 133 22 21 TYR HD1 H 6.34 0.01 3 134 22 21 TYR HD2 H 6.34 0.01 3 135 22 21 TYR HE1 H 5.61 0.01 3 136 22 21 TYR HE2 H 5.61 0.01 3 137 22 21 TYR C C 177.7 0.3 1 138 22 21 TYR CA C 63.6 0.3 1 139 22 21 TYR CB C 37.1 0.3 1 140 22 21 TYR N N 116.5 0.1 1 141 23 22 GLY H H 7.36 0.01 1 142 23 22 GLY HA2 H 3.64 0.01 2 143 23 22 GLY HA3 H 3.74 0.01 2 144 23 22 GLY C C 176.5 0.3 1 145 23 22 GLY CA C 47.0 0.3 1 146 23 22 GLY N N 105.7 0.1 1 147 24 23 LYS H H 7.32 0.01 1 148 24 23 LYS HA H 3.85 0.01 1 149 24 23 LYS C C 179.5 0.3 1 150 24 23 LYS CA C 59.8 0.3 1 151 24 23 LYS CB C 31.9 0.3 1 152 24 23 LYS N N 121.2 0.1 1 153 25 24 VAL H H 7.84 0.01 1 154 25 24 VAL HA H 2.89 0.01 1 155 25 24 VAL HB H 0.93 0.01 1 156 25 24 VAL HG1 H -0.46 0.01 2 157 25 24 VAL HG2 H -0.73 0.01 2 158 25 24 VAL C C 177.4 0.3 1 159 25 24 VAL CA C 66.4 0.3 1 160 25 24 VAL CB C 31.3 0.3 1 161 25 24 VAL N N 119.6 0.1 1 162 26 25 LEU H H 7.62 0.01 1 163 26 25 LEU HA H 3.78 0.01 1 164 26 25 LEU C C 178.2 0.3 1 165 26 25 LEU CA C 56.8 0.3 1 166 26 25 LEU CB C 40.7 0.3 1 167 26 25 LEU N N 114.9 0.1 1 168 27 26 ALA H H 6.93 0.01 1 169 27 26 ALA HA H 4.45 0.01 1 170 27 26 ALA HB H 1.36 0.01 1 171 27 26 ALA C C 176.1 0.3 1 172 27 26 ALA CA C 51.5 0.3 1 173 27 26 ALA CB C 19.5 0.3 1 174 27 26 ALA N N 120.4 0.1 1 175 28 27 ASP H H 7.31 0.01 1 176 28 27 ASP HA H 4.61 0.01 1 177 28 27 ASP C C 176.6 0.3 1 178 28 27 ASP CA C 53.2 0.3 1 179 28 27 ASP CB C 41.3 0.3 1 180 28 27 ASP N N 120.7 0.1 1 181 29 28 GLU H H 9.14 0.01 1 182 29 28 GLU HA H 4.22 0.01 1 183 29 28 GLU C C 177.8 0.3 1 184 29 28 GLU CA C 58.2 0.3 1 185 29 28 GLU CB C 29.5 0.3 1 186 29 28 GLU N N 127.9 0.1 1 187 30 29 ARG H H 8.89 0.01 1 188 30 29 ARG HA H 4.36 0.01 1 189 30 29 ARG C C 179.1 0.3 1 190 30 29 ARG CA C 59.2 0.3 1 191 30 29 ARG CB C 32.0 0.3 1 192 30 29 ARG N N 117.9 0.1 1 193 31 30 VAL H H 7.42 0.01 1 194 31 30 VAL HA H 5.34 0.01 1 195 31 30 VAL HB H 2.97 0.01 1 196 31 30 VAL HG1 H 1.40 0.01 2 197 31 30 VAL HG2 H 0.90 0.01 2 198 31 30 VAL C C 176.4 0.3 1 199 31 30 VAL CA C 60.5 0.3 1 200 31 30 VAL CB C 36.1 0.3 1 201 31 30 VAL N N 102.5 0.1 1 202 32 31 ASN H H 8.98 0.01 1 203 32 31 ASN HA H 4.25 0.01 1 204 32 31 ASN HD21 H 6.73 0.01 2 205 32 31 ASN HD22 H 6.80 0.01 2 206 32 31 ASN C C 179.0 0.3 1 207 32 31 ASN CA C 57.3 0.3 1 208 32 31 ASN CB C 36.4 0.3 1 209 32 31 ASN N N 122.8 0.1 1 210 32 31 ASN ND2 N 106.2 0.1 1 211 33 32 ARG H H 8.69 0.01 1 212 33 32 ARG HA H 4.24 0.01 1 213 33 32 ARG C C 178.1 0.3 1 214 33 32 ARG CA C 58.2 0.3 1 215 33 32 ARG CB C 28.6 0.3 1 216 33 32 ARG N N 121.2 0.1 1 217 34 33 PHE H H 7.97 0.01 1 218 34 33 PHE HA H 4.40 0.01 1 219 34 33 PHE HD1 H 7.83 0.01 3 220 34 33 PHE HD2 H 7.83 0.01 3 221 34 33 PHE HE1 H 7.15 0.01 3 222 34 33 PHE HE2 H 7.15 0.01 3 223 34 33 PHE HZ H 6.55 0.01 1 224 34 33 PHE C C 175.5 0.3 1 225 34 33 PHE CA C 60.8 0.3 1 226 34 33 PHE CB C 39.0 0.3 1 227 34 33 PHE N N 117.1 0.1 1 228 35 34 PHE H H 7.73 0.01 1 229 35 34 PHE HA H 4.83 0.01 1 230 35 34 PHE HD1 H 7.08 0.01 3 231 35 34 PHE HD2 H 7.08 0.01 3 232 35 34 PHE HE1 H 6.30 0.01 3 233 35 34 PHE HE2 H 6.30 0.01 3 234 35 34 PHE HZ H 5.26 0.01 1 235 35 34 PHE C C 177.2 0.3 1 236 35 34 PHE CA C 58.6 0.3 1 237 35 34 PHE CB C 40.8 0.3 1 238 35 34 PHE N N 113.9 0.1 1 239 36 35 VAL H H 7.28 0.01 1 240 36 35 VAL HA H 3.95 0.01 1 241 36 35 VAL HB H 2.15 0.01 1 242 36 35 VAL HG1 H 1.03 0.01 2 243 36 35 VAL HG2 H 1.07 0.01 2 244 36 35 VAL C C 176.1 0.3 1 245 36 35 VAL CA C 65.1 0.3 1 246 36 35 VAL CB C 32.3 0.3 1 247 36 35 VAL N N 118.8 0.1 1 248 37 36 ASN H H 8.79 0.01 1 249 37 36 ASN HA H 5.00 0.01 1 250 37 36 ASN HD21 H 6.96 0.01 2 251 37 36 ASN HD22 H 7.73 0.01 2 252 37 36 ASN C C 175.0 0.3 1 253 37 36 ASN CA C 53.3 0.3 1 254 37 36 ASN CB C 38.9 0.3 1 255 37 36 ASN N N 118.1 0.1 1 256 37 36 ASN ND2 N 113.9 0.1 1 257 38 37 THR H H 7.54 0.01 1 258 38 37 THR HA H 4.55 0.01 1 259 38 37 THR HB H 4.28 0.01 1 260 38 37 THR HG2 H 1.44 0.01 1 261 38 37 THR C C 173.7 0.3 1 262 38 37 THR CA C 62.3 0.3 1 263 38 37 THR CB C 71.0 0.3 1 264 38 37 THR N N 115.0 0.1 1 265 39 38 ASP H H 8.76 0.01 1 266 39 38 ASP HA H 4.74 0.01 1 267 39 38 ASP C C 176.9 0.3 1 268 39 38 ASP CA C 53.5 0.3 1 269 39 38 ASP CB C 40.4 0.3 1 270 39 38 ASP N N 123.5 0.1 1 271 40 39 MET H H 8.67 0.01 1 272 40 39 MET HA H 4.25 0.01 1 273 40 39 MET C C 178.0 0.3 1 274 40 39 MET CA C 55.7 0.3 1 275 40 39 MET CB C 29.9 0.3 1 276 40 39 MET N N 127.1 0.1 1 277 41 40 ALA H H 8.12 0.01 1 278 41 40 ALA HA H 3.96 0.01 1 279 41 40 ALA HB H 1.45 0.01 1 280 41 40 ALA C C 181.2 0.3 1 281 41 40 ALA CA C 55.3 0.3 1 282 41 40 ALA CB C 17.8 0.3 1 283 41 40 ALA N N 122.8 0.1 1 284 42 41 LYS H H 7.48 0.01 1 285 42 41 LYS HA H 3.91 0.01 1 286 42 41 LYS C C 178.2 0.3 1 287 42 41 LYS CA C 58.7 0.3 1 288 42 41 LYS CB C 32.5 0.3 1 289 42 41 LYS N N 119.4 0.1 1 290 43 42 GLN H H 8.08 0.01 1 291 43 42 GLN HA H 4.00 0.01 1 292 43 42 GLN HE21 H 5.62 0.01 2 293 43 42 GLN HE22 H 6.71 0.01 2 294 43 42 GLN C C 177.8 0.3 1 295 43 42 GLN CA C 58.5 0.3 1 296 43 42 GLN CB C 27.9 0.3 1 297 43 42 GLN N N 118.2 0.1 1 298 43 42 GLN NE2 N 107.9 0.1 1 299 44 43 LYS H H 8.06 0.01 1 300 44 43 LYS HA H 3.46 0.01 1 301 44 43 LYS C C 178.4 0.3 1 302 44 43 LYS CA C 60.4 0.3 1 303 44 43 LYS CB C 32.3 0.3 1 304 44 43 LYS N N 116.7 0.1 1 305 45 44 GLN H H 7.22 0.01 1 306 45 44 GLN HA H 3.94 0.01 1 307 45 44 GLN HE21 H 7.09 0.01 2 308 45 44 GLN HE22 H 7.82 0.01 2 309 45 44 GLN C C 178.2 0.3 1 310 45 44 GLN CA C 58.8 0.3 1 311 45 44 GLN CB C 28.2 0.3 1 312 45 44 GLN N N 118.1 0.1 1 313 45 44 GLN NE2 N 116.9 0.1 1 314 46 45 HIS H H 8.61 0.01 1 315 46 45 HIS HA H 4.98 0.01 1 316 46 45 HIS HD2 H 7.27 0.01 1 317 46 45 HIS HE1 H 8.19 0.01 1 318 46 45 HIS C C 178.5 0.3 1 319 46 45 HIS N N 117.6 0.1 1 320 47 46 GLN H H 8.99 0.01 1 321 47 46 GLN HA H 3.55 0.01 1 322 47 46 GLN C C 178.2 0.3 1 323 47 46 GLN CA C 58.2 0.3 1 324 47 46 GLN CB C 30.5 0.3 1 325 47 46 GLN N N 121.4 0.1 1 326 48 47 LYS H H 8.30 0.01 1 327 48 47 LYS HA H 3.81 0.01 1 328 48 47 LYS C C 180.2 0.3 1 329 48 47 LYS CA C 60.8 0.3 1 330 48 47 LYS CB C 32.1 0.3 1 331 48 47 LYS N N 120.5 0.1 1 332 49 48 ASP H H 8.64 0.01 1 333 49 48 ASP HA H 4.53 0.01 1 334 49 48 ASP C C 179.2 0.3 1 335 49 48 ASP CA C 58.2 0.3 1 336 49 48 ASP CB C 40.1 0.3 1 337 49 48 ASP N N 122.9 0.1 1 338 50 49 PHE H H 9.37 0.01 1 339 50 49 PHE N N 124.3 0.1 1 340 51 50 MET H H 9.23 0.01 1 341 51 50 MET C C 177.1 0.3 1 342 51 50 MET CA C 59.1 0.3 1 343 51 50 MET CB C 31.6 0.3 1 344 51 50 MET N N 119.0 0.1 1 345 52 51 THR H H 7.96 0.01 1 346 52 51 THR HA H 3.53 0.01 1 347 52 51 THR HB H 4.33 0.01 1 348 52 51 THR HG2 H 0.76 0.01 1 349 52 51 THR C C 175.3 0.3 1 350 52 51 THR CA C 68.3 0.3 1 351 52 51 THR N N 114.7 0.1 1 352 53 52 TYR H H 7.22 0.01 1 353 53 52 TYR HA H 4.36 0.01 1 354 53 52 TYR HD1 H 6.66 0.01 3 355 53 52 TYR HD2 H 6.66 0.01 3 356 53 52 TYR HE1 H 6.74 0.01 3 357 53 52 TYR HE2 H 6.74 0.01 3 358 53 52 TYR C C 177.9 0.3 1 359 53 52 TYR CA C 59.9 0.3 1 360 53 52 TYR CB C 37.9 0.3 1 361 53 52 TYR N N 122.3 0.1 1 362 54 53 ALA H H 9.16 0.01 1 363 54 53 ALA HA H 3.36 0.01 1 364 54 53 ALA HB H 0.82 0.01 1 365 54 53 ALA C C 179.4 0.3 1 366 54 53 ALA CA C 54.3 0.3 1 367 54 53 ALA CB C 17.3 0.3 1 368 54 53 ALA N N 125.1 0.1 1 369 55 54 PHE H H 8.02 0.01 1 370 55 54 PHE HA H 4.94 0.01 1 371 55 54 PHE HD1 H 6.84 0.01 3 372 55 54 PHE HD2 H 6.84 0.01 3 373 55 54 PHE HE1 H 7.02 0.01 3 374 55 54 PHE HE2 H 7.02 0.01 3 375 55 54 PHE HZ H 6.90 0.01 1 376 55 54 PHE C C 175.8 0.3 1 377 55 54 PHE CA C 53.0 0.3 1 378 55 54 PHE CB C 36.8 0.3 1 379 55 54 PHE N N 112.0 0.1 1 380 56 55 GLY H H 8.00 0.01 1 381 56 55 GLY HA2 H 4.25 0.01 2 382 56 55 GLY HA3 H 3.94 0.01 2 383 56 55 GLY C C 175.6 0.3 1 384 56 55 GLY CA C 46.3 0.3 1 385 56 55 GLY N N 107.7 0.1 1 386 57 56 GLY H H 8.91 0.01 1 387 57 56 GLY HA2 H 2.42 0.01 2 388 57 56 GLY HA3 H 3.86 0.01 2 389 57 56 GLY C C 172.9 0.3 1 390 57 56 GLY CA C 46.0 0.3 1 391 57 56 GLY N N 108.6 0.1 1 392 58 57 THR H H 7.24 0.01 1 393 58 57 THR HA H 4.52 0.01 1 394 58 57 THR HB H 4.22 0.01 1 395 58 57 THR HG2 H 1.12 0.01 1 396 58 57 THR C C 172.5 0.3 1 397 58 57 THR CA C 60.0 0.3 1 398 58 57 THR CB C 69.3 0.3 1 399 58 57 THR N N 111.6 0.1 1 400 59 58 ASP H H 8.37 0.01 1 401 59 58 ASP HA H 4.76 0.01 1 402 59 58 ASP C C 175.9 0.3 1 403 59 58 ASP CA C 54.3 0.3 1 404 59 58 ASP CB C 42.3 0.3 1 405 59 58 ASP N N 120.0 0.1 1 406 60 59 ARG H H 7.69 0.01 1 407 60 59 ARG HA H 4.44 0.01 1 408 60 59 ARG C C 173.9 0.3 1 409 60 59 ARG CA C 54.9 0.3 1 410 60 59 ARG CB C 32.5 0.3 1 411 60 59 ARG N N 118.7 0.1 1 412 61 60 PHE H H 8.43 0.01 1 413 61 60 PHE HA H 4.75 0.01 1 414 61 60 PHE HD1 H 7.14 0.01 3 415 61 60 PHE HD2 H 7.14 0.01 3 416 61 60 PHE HE1 H 7.78 0.01 3 417 61 60 PHE HE2 H 7.78 0.01 3 418 61 60 PHE HZ H 7.66 0.01 1 419 61 60 PHE C C 174.4 0.3 1 420 61 60 PHE CA C 54.0 0.3 1 421 61 60 PHE CB C 40.0 0.3 1 422 61 60 PHE N N 123.8 0.1 1 423 63 62 GLY C C 173.2 0.3 1 424 63 62 GLY CA C 45.3 0.3 1 425 64 63 ARG H H 8.42 0.01 1 426 64 63 ARG HA H 4.17 0.01 1 427 64 63 ARG C C 175.5 0.3 1 428 64 63 ARG CA C 56.3 0.3 1 429 64 63 ARG CB C 32.8 0.3 1 430 64 63 ARG N N 121.0 0.1 1 431 65 64 SER H H 8.14 0.01 1 432 65 64 SER HA H 4.30 0.01 1 433 65 64 SER C C 174.2 0.3 1 434 65 64 SER CA C 57.4 0.3 1 435 65 64 SER CB C 64.0 0.3 1 436 65 64 SER N N 113.5 0.1 1 437 66 65 MET H H 8.93 0.01 1 438 66 65 MET HA H 3.41 0.01 1 439 66 65 MET C C 179.2 0.3 1 440 66 65 MET CA C 56.3 0.3 1 441 66 65 MET CB C 35.2 0.3 1 442 66 65 MET N N 119.3 0.1 1 443 67 66 ARG H H 7.90 0.01 1 444 67 66 ARG HA H 3.92 0.01 1 445 67 66 ARG C C 172.9 0.3 1 446 67 66 ARG CA C 58.0 0.3 1 447 67 66 ARG CB C 30.9 0.3 1 448 67 66 ARG N N 120.1 0.1 1 449 68 67 ALA H H 7.27 0.01 1 450 68 67 ALA HA H 3.78 0.01 1 451 68 67 ALA HB H 1.20 0.01 1 452 68 67 ALA C C 180.4 0.3 1 453 68 67 ALA CA C 54.4 0.3 1 454 68 67 ALA CB C 18.3 0.3 1 455 68 67 ALA N N 120.7 0.1 1 456 69 68 ALA H H 8.23 0.01 1 457 69 68 ALA HA H 3.25 0.01 1 458 69 68 ALA HB H -0.25 0.01 1 459 69 68 ALA C C 175.7 0.3 1 460 69 68 ALA CA C 53.0 0.3 1 461 69 68 ALA CB C 17.5 0.3 1 462 69 68 ALA N N 116.9 0.1 1 463 70 69 HIS H H 5.48 0.01 1 464 70 69 HIS HA H 3.13 0.01 1 465 70 69 HIS HD1 H 10.21 0.01 1 466 70 69 HIS C C 174.6 0.3 1 467 70 69 HIS CA C 56.3 0.3 1 468 70 69 HIS CB C 28.6 0.3 1 469 70 69 HIS N N 107.2 0.1 1 470 70 69 HIS ND1 N 167.9 0.1 1 471 71 70 GLN H H 6.73 0.01 1 472 71 70 GLN HA H 3.62 0.01 1 473 71 70 GLN HE21 H 7.53 0.01 2 474 71 70 GLN HE22 H 6.53 0.01 2 475 71 70 GLN C C 177.5 0.3 1 476 71 70 GLN CA C 60.1 0.3 1 477 71 70 GLN CB C 28.1 0.3 1 478 71 70 GLN N N 121.9 0.1 1 479 71 70 GLN NE2 N 111.4 0.1 1 480 72 71 ASP H H 8.52 0.01 1 481 72 71 ASP HA H 4.27 0.01 1 482 72 71 ASP C C 178.4 0.3 1 483 72 71 ASP CA C 57.5 0.3 1 484 72 71 ASP CB C 41.2 0.3 1 485 72 71 ASP N N 118.4 0.1 1 486 73 72 LEU H H 7.12 0.01 1 487 73 72 LEU HA H 4.13 0.01 1 488 73 72 LEU C C 180.4 0.3 1 489 73 72 LEU CA C 56.5 0.3 1 490 73 72 LEU CB C 42.3 0.3 1 491 73 72 LEU N N 117.6 0.1 1 492 74 73 VAL H H 7.41 0.01 1 493 74 73 VAL HA H 3.53 0.01 1 494 74 73 VAL HB H 2.00 0.01 1 495 74 73 VAL HG1 H 0.78 0.01 2 496 74 73 VAL HG2 H 0.86 0.01 2 497 74 73 VAL C C 178.4 0.3 1 498 74 73 VAL CA C 66.1 0.3 1 499 74 73 VAL CB C 32.4 0.3 1 500 74 73 VAL N N 120.5 0.1 1 501 75 74 GLU H H 8.12 0.01 1 502 75 74 GLU HA H 4.00 0.01 1 503 75 74 GLU HG2 H 2.18 0.01 2 504 75 74 GLU HG3 H 2.32 0.01 2 505 75 74 GLU C C 178.5 0.3 1 506 75 74 GLU CA C 59.3 0.3 1 507 75 74 GLU CB C 30.6 0.3 1 508 75 74 GLU N N 117.1 0.1 1 509 76 75 ASN H H 8.37 0.01 1 510 76 75 ASN HA H 5.10 0.01 1 511 76 75 ASN HD21 H 7.07 0.01 2 512 76 75 ASN HD22 H 7.82 0.01 2 513 76 75 ASN C C 176.0 0.3 1 514 76 75 ASN CA C 53.9 0.3 1 515 76 75 ASN CB C 41.0 0.3 1 516 76 75 ASN N N 111.7 0.1 1 517 76 75 ASN ND2 N 116.4 0.1 1 518 77 76 ALA H H 7.61 0.01 1 519 77 76 ALA HA H 4.95 0.01 1 520 77 76 ALA HB H 1.70 0.01 1 521 77 76 ALA C C 177.7 0.3 1 522 77 76 ALA CA C 51.5 0.3 1 523 77 76 ALA CB C 21.2 0.3 1 524 77 76 ALA N N 121.7 0.1 1 525 78 77 GLY H H 8.03 0.01 1 526 78 77 GLY HA2 H 3.97 0.01 2 527 78 77 GLY C C 174.9 0.3 1 528 78 77 GLY CA C 47.0 0.3 1 529 78 77 GLY N N 107.4 0.1 1 530 79 78 LEU H H 7.27 0.01 1 531 79 78 LEU HA H 4.48 0.01 1 532 79 78 LEU C C 177.1 0.3 1 533 79 78 LEU CA C 56.5 0.3 1 534 79 78 LEU CB C 42.3 0.3 1 535 79 78 LEU N N 120.8 0.1 1 536 80 79 THR H H 11.38 0.01 1 537 80 79 THR HA H 4.81 0.01 1 538 80 79 THR HB H 4.38 0.01 1 539 80 79 THR HG2 H 1.53 0.01 1 540 80 79 THR C C 175.2 0.3 1 541 80 79 THR CA C 61.1 0.3 1 542 80 79 THR CB C 70.0 0.3 1 543 80 79 THR N N 126.1 0.1 1 544 81 80 ASP H H 8.88 0.01 1 545 81 80 ASP HA H 4.17 0.01 1 546 81 80 ASP C C 177.3 0.3 1 547 81 80 ASP CA C 59.7 0.3 1 548 81 80 ASP CB C 41.8 0.3 1 549 81 80 ASP N N 121.4 0.1 1 550 82 81 VAL H H 8.12 0.01 1 551 82 81 VAL HA H 4.12 0.01 1 552 82 81 VAL HB H 1.99 0.01 1 553 82 81 VAL HG1 H 0.62 0.01 2 554 82 81 VAL HG2 H 0.88 0.01 2 555 82 81 VAL C C 177.4 0.3 1 556 82 81 VAL CA C 65.0 0.3 1 557 82 81 VAL CB C 30.8 0.3 1 558 82 81 VAL N N 115.0 0.1 1 559 83 82 HIS H H 7.07 0.01 1 560 83 82 HIS HA H 4.35 0.01 1 561 83 82 HIS HD2 H 7.67 0.01 1 562 83 82 HIS HE1 H 8.08 0.01 1 563 83 82 HIS C C 177.7 0.3 1 564 83 82 HIS CA C 60.1 0.3 1 565 83 82 HIS CB C 32.8 0.3 1 566 83 82 HIS N N 121.9 0.1 1 567 84 83 PHE H H 7.90 0.01 1 568 84 83 PHE HA H 4.49 0.01 1 569 84 83 PHE HD1 H 7.39 0.01 3 570 84 83 PHE HD2 H 7.39 0.01 3 571 84 83 PHE HE1 H 7.91 0.01 3 572 84 83 PHE HE2 H 7.91 0.01 3 573 84 83 PHE HZ H 7.41 0.01 1 574 84 83 PHE C C 177.4 0.3 1 575 84 83 PHE CA C 62.5 0.3 1 576 84 83 PHE CB C 40.2 0.3 1 577 84 83 PHE N N 120.1 0.1 1 578 85 84 ASP H H 9.24 0.01 1 579 85 84 ASP HA H 4.60 0.01 1 580 85 84 ASP C C 178.9 0.3 1 581 85 84 ASP CA C 57.8 0.3 1 582 85 84 ASP CB C 39.8 0.3 1 583 85 84 ASP N N 119.7 0.1 1 584 86 85 ALA H H 7.82 0.01 1 585 86 85 ALA HA H 4.17 0.01 1 586 86 85 ALA HB H 1.57 0.01 1 587 86 85 ALA C C 179.9 0.3 1 588 86 85 ALA CA C 55.6 0.3 1 589 86 85 ALA CB C 18.0 0.3 1 590 86 85 ALA N N 122.6 0.1 1 591 87 86 ILE H H 8.01 0.01 1 592 87 86 ILE HA H 3.62 0.01 1 593 87 86 ILE HB H 2.53 0.01 1 594 87 86 ILE C C 177.3 0.3 1 595 87 86 ILE CA C 62.8 0.3 1 596 87 86 ILE CB C 34.9 0.3 1 597 87 86 ILE N N 121.1 0.1 1 598 88 87 ALA H H 8.05 0.01 1 599 88 87 ALA HA H 3.78 0.01 1 600 88 87 ALA HB H 1.47 0.01 1 601 88 87 ALA C C 179.4 0.3 1 602 88 87 ALA CA C 56.0 0.3 1 603 88 87 ALA CB C 17.0 0.3 1 604 88 87 ALA N N 122.7 0.1 1 605 89 88 GLU H H 8.32 0.01 1 606 89 88 GLU HA H 3.94 0.01 1 607 89 88 GLU C C 178.8 0.3 1 608 89 88 GLU CA C 59.4 0.3 1 609 89 88 GLU CB C 30.3 0.3 1 610 89 88 GLU N N 118.1 0.1 1 611 90 89 ASN H H 8.13 0.01 1 612 90 89 ASN HA H 4.44 0.01 1 613 90 89 ASN HD21 H 8.84 0.01 2 614 90 89 ASN HD22 H 5.48 0.01 2 615 90 89 ASN C C 178.8 0.3 1 616 90 89 ASN CA C 56.8 0.3 1 617 90 89 ASN CB C 39.4 0.3 1 618 90 89 ASN N N 116.3 0.1 1 619 90 89 ASN ND2 N 111.3 0.1 1 620 91 90 LEU H H 8.24 0.01 1 621 91 90 LEU HA H 3.91 0.01 1 622 91 90 LEU C C 177.6 0.3 1 623 91 90 LEU CA C 58.5 0.3 1 624 91 90 LEU CB C 40.8 0.3 1 625 91 90 LEU N N 125.1 0.1 1 626 92 91 VAL H H 8.13 0.01 1 627 92 91 VAL HA H 3.27 0.01 1 628 92 91 VAL HB H 2.16 0.01 1 629 92 91 VAL HG1 H 0.86 0.01 2 630 92 91 VAL HG2 H 0.91 0.01 2 631 92 91 VAL C C 178.0 0.3 1 632 92 91 VAL CA C 68.6 0.3 1 633 92 91 VAL CB C 31.4 0.3 1 634 92 91 VAL N N 121.5 0.1 1 635 93 92 LEU H H 8.64 0.01 1 636 93 92 LEU HA H 4.08 0.01 1 637 93 92 LEU C C 179.8 0.3 1 638 93 92 LEU CA C 58.0 0.3 1 639 93 92 LEU CB C 42.2 0.3 1 640 93 92 LEU N N 118.2 0.1 1 641 94 93 THR H H 7.56 0.01 1 642 94 93 THR HA H 3.48 0.01 1 643 94 93 THR HB H 4.55 0.01 1 644 94 93 THR HG2 H 1.18 0.01 1 645 94 93 THR C C 175.3 0.3 1 646 94 93 THR CA C 68.3 0.3 1 647 94 93 THR N N 115.9 0.1 1 648 95 94 LEU H H 7.77 0.01 1 649 95 94 LEU HA H 3.87 0.01 1 650 95 94 LEU C C 179.0 0.3 1 651 95 94 LEU CA C 58.1 0.3 1 652 95 94 LEU CB C 40.8 0.3 1 653 95 94 LEU N N 118.9 0.1 1 654 96 95 GLN H H 8.60 0.01 1 655 96 95 GLN HA H 4.06 0.01 1 656 96 95 GLN HE21 H 7.37 0.01 2 657 96 95 GLN HE22 H 6.63 0.01 2 658 96 95 GLN C C 181.2 0.3 1 659 96 95 GLN CA C 59.5 0.3 1 660 96 95 GLN CB C 28.1 0.3 1 661 96 95 GLN N N 119.0 0.1 1 662 96 95 GLN NE2 N 110.1 0.1 1 663 97 96 GLU H H 8.27 0.01 1 664 97 96 GLU HA H 4.05 0.01 1 665 97 96 GLU C C 178.2 0.3 1 666 97 96 GLU CA C 59.0 0.3 1 667 97 96 GLU CB C 29.5 0.3 1 668 97 96 GLU N N 121.9 0.1 1 669 98 97 LEU H H 7.40 0.01 1 670 98 97 LEU HA H 4.28 0.01 1 671 98 97 LEU C C 175.8 0.3 1 672 98 97 LEU CA C 54.8 0.3 1 673 98 97 LEU CB C 42.0 0.3 1 674 98 97 LEU N N 118.6 0.1 1 675 99 98 ASN H H 8.08 0.01 1 676 99 98 ASN HA H 4.31 0.01 1 677 99 98 ASN HD21 H 6.75 0.01 2 678 99 98 ASN HD22 H 7.47 0.01 2 679 99 98 ASN C C 174.5 0.3 1 680 99 98 ASN CA C 54.4 0.3 1 681 99 98 ASN CB C 36.8 0.3 1 682 99 98 ASN N N 115.0 0.1 1 683 99 98 ASN ND2 N 112.5 0.1 1 684 100 99 VAL H H 7.60 0.01 1 685 100 99 VAL HA H 3.75 0.01 1 686 100 99 VAL HB H 1.56 0.01 1 687 100 99 VAL HG1 H 0.95 0.01 2 688 100 99 VAL HG2 H 0.90 0.01 2 689 100 99 VAL C C 175.3 0.3 1 690 100 99 VAL CA C 63.1 0.3 1 691 100 99 VAL CB C 31.6 0.3 1 692 100 99 VAL N N 120.2 0.1 1 693 101 100 SER H H 8.36 0.01 1 694 101 100 SER HA H 4.17 0.01 1 695 101 100 SER C C 176.1 0.3 1 696 101 100 SER CA C 58.9 0.3 1 697 101 100 SER CB C 63.9 0.3 1 698 101 100 SER N N 121.6 0.1 1 699 102 101 GLN H H 8.92 0.01 1 700 102 101 GLN HA H 3.66 0.01 1 701 102 101 GLN HE21 H 6.57 0.01 2 702 102 101 GLN HE22 H 7.92 0.01 2 703 102 101 GLN C C 176.4 0.3 1 704 102 101 GLN CA C 58.6 0.3 1 705 102 101 GLN CB C 28.4 0.3 1 706 102 101 GLN N N 124.6 0.1 1 707 102 101 GLN NE2 N 115.4 0.1 1 708 103 102 ASP H H 8.54 0.01 1 709 103 102 ASP HA H 4.32 0.01 1 710 103 102 ASP C C 178.9 0.3 1 711 103 102 ASP CA C 56.8 0.3 1 712 103 102 ASP CB C 39.2 0.3 1 713 103 102 ASP N N 115.5 0.1 1 714 104 103 LEU H H 7.27 0.01 1 715 104 103 LEU HA H 4.09 0.01 1 716 104 103 LEU C C 179.1 0.3 1 717 104 103 LEU CA C 56.9 0.3 1 718 104 103 LEU CB C 40.7 0.3 1 719 104 103 LEU N N 120.1 0.1 1 720 105 104 ILE H H 7.94 0.01 1 721 105 104 ILE HA H 3.23 0.01 1 722 105 104 ILE HB H 1.92 0.01 1 723 105 104 ILE C C 177.8 0.3 1 724 105 104 ILE CA C 67.1 0.3 1 725 105 104 ILE CB C 37.0 0.3 1 726 105 104 ILE N N 121.2 0.1 1 727 106 105 ASP H H 8.75 0.01 1 728 106 105 ASP HA H 4.30 0.01 1 729 106 105 ASP C C 179.5 0.3 1 730 106 105 ASP CA C 57.6 0.3 1 731 106 105 ASP CB C 39.7 0.3 1 732 106 105 ASP N N 118.8 0.1 1 733 107 106 GLU H H 7.33 0.01 1 734 107 106 GLU HA H 4.08 0.01 1 735 107 106 GLU C C 179.6 0.3 1 736 107 106 GLU CA C 60.2 0.3 1 737 107 106 GLU CB C 29.9 0.3 1 738 107 106 GLU N N 120.7 0.1 1 739 108 107 VAL H H 8.28 0.01 1 740 108 107 VAL HA H 3.43 0.01 1 741 108 107 VAL HB H 2.33 0.01 1 742 108 107 VAL HG1 H 0.86 0.01 2 743 108 107 VAL HG2 H 0.62 0.01 2 744 108 107 VAL C C 179.2 0.3 1 745 108 107 VAL CA C 67.2 0.3 1 746 108 107 VAL CB C 31.3 0.3 1 747 108 107 VAL N N 121.8 0.1 1 748 109 108 VAL H H 9.01 0.01 1 749 109 108 VAL HA H 3.52 0.01 1 750 109 108 VAL HB H 2.23 0.01 1 751 109 108 VAL HG1 H 0.95 0.01 2 752 109 108 VAL HG2 H 0.99 0.01 2 753 109 108 VAL C C 178.9 0.3 1 754 109 108 VAL CA C 67.3 0.3 1 755 109 108 VAL CB C 31.5 0.3 1 756 109 108 VAL N N 121.8 0.1 1 757 110 109 THR H H 7.90 0.01 1 758 110 109 THR HA H 4.10 0.01 1 759 110 109 THR HB H 4.42 0.01 1 760 110 109 THR HG2 H 1.40 0.01 1 761 110 109 THR C C 174.7 0.3 1 762 110 109 THR CA C 66.1 0.3 1 763 110 109 THR CB C 69.3 0.3 1 764 110 109 THR N N 115.9 0.1 1 765 111 110 ILE H H 7.50 0.01 1 766 111 110 ILE HA H 4.22 0.01 1 767 111 110 ILE HB H 2.17 0.01 1 768 111 110 ILE C C 178.9 0.3 1 769 111 110 ILE CA C 64.4 0.3 1 770 111 110 ILE CB C 40.1 0.3 1 771 111 110 ILE N N 120.5 0.1 1 772 112 111 VAL H H 8.64 0.01 1 773 112 111 VAL HA H 4.41 0.01 1 774 112 111 VAL HB H 2.49 0.01 1 775 112 111 VAL HG1 H 0.96 0.01 2 776 112 111 VAL HG2 H 1.05 0.01 2 777 112 111 VAL C C 174.2 0.3 1 778 112 111 VAL CA C 63.6 0.3 1 779 112 111 VAL CB C 32.0 0.3 1 780 112 111 VAL N N 111.6 0.1 1 781 113 112 GLY H H 8.40 0.01 1 782 113 112 GLY HA2 H 5.02 0.01 2 783 113 112 GLY HA3 H 3.81 0.01 2 784 113 112 GLY C C 175.4 0.3 1 785 113 112 GLY CA C 44.0 0.3 1 786 113 112 GLY N N 105.7 0.1 1 787 114 113 SER H H 7.25 0.01 1 788 114 113 SER HA H 4.52 0.01 1 789 114 113 SER C C 174.3 0.3 1 790 114 113 SER CA C 57.8 0.3 1 791 114 113 SER CB C 65.3 0.3 1 792 114 113 SER N N 116.0 0.1 1 793 115 114 VAL H H 8.75 0.01 1 794 115 114 VAL HA H 3.76 0.01 1 795 115 114 VAL HB H 2.01 0.01 1 796 115 114 VAL HG1 H 0.92 0.01 2 797 115 114 VAL HG2 H 1.07 0.01 2 798 115 114 VAL C C 177.2 0.3 1 799 115 114 VAL CA C 65.6 0.3 1 800 115 114 VAL CB C 31.9 0.3 1 801 115 114 VAL N N 122.2 0.1 1 802 116 115 GLN H H 8.15 0.01 1 803 116 115 GLN HA H 3.96 0.01 1 804 116 115 GLN HE21 H 6.99 0.01 2 805 116 115 GLN HE22 H 7.81 0.01 2 806 116 115 GLN C C 177.6 0.3 1 807 116 115 GLN CA C 59.4 0.3 1 808 116 115 GLN CB C 28.4 0.3 1 809 116 115 GLN N N 118.7 0.1 1 810 116 115 GLN NE2 N 114.8 0.1 1 811 117 116 HIS H H 8.14 0.01 1 812 117 116 HIS HA H 4.67 0.01 1 813 117 116 HIS HD2 H 8.44 0.01 1 814 117 116 HIS HE1 H 7.32 0.01 1 815 117 116 HIS C C 176.6 0.3 1 816 117 116 HIS CA C 59.6 0.3 1 817 117 116 HIS CB C 31.8 0.3 1 818 117 116 HIS N N 120.0 0.1 1 819 118 117 ARG H H 8.16 0.01 1 820 118 117 ARG C C 177.2 0.3 1 821 118 117 ARG CA C 60.2 0.3 1 822 118 117 ARG CB C 30.5 0.3 1 823 118 117 ARG N N 119.5 0.1 1 824 119 118 ASN H H 8.45 0.01 1 825 119 118 ASN HA H 3.97 0.01 1 826 119 118 ASN HD21 H 7.29 0.01 2 827 119 118 ASN HD22 H 6.54 0.01 2 828 119 118 ASN C C 177.1 0.3 1 829 119 118 ASN CA C 55.2 0.3 1 830 119 118 ASN CB C 36.9 0.3 1 831 119 118 ASN N N 115.6 0.1 1 832 119 118 ASN ND2 N 109.7 0.1 1 833 120 119 ASP H H 7.82 0.01 1 834 120 119 ASP HA H 4.13 0.01 1 835 120 119 ASP C C 177.3 0.3 1 836 120 119 ASP CA C 56.9 0.3 1 837 120 119 ASP CB C 40.9 0.3 1 838 120 119 ASP N N 119.6 0.1 1 839 121 120 VAL H H 7.87 0.01 1 840 121 120 VAL HA H 1.96 0.01 1 841 121 120 VAL HB H 1.24 0.01 1 842 121 120 VAL HG1 H -0.62 0.01 2 843 121 120 VAL HG2 H -0.67 0.01 2 844 121 120 VAL C C 175.5 0.3 1 845 121 120 VAL CA C 66.0 0.3 1 846 121 120 VAL CB C 30.7 0.3 1 847 121 120 VAL N N 119.0 0.1 1 848 122 121 LEU H H 7.52 0.01 1 849 122 121 LEU HA H 3.85 0.01 1 850 122 121 LEU C C 175.2 0.3 1 851 122 121 LEU CA C 53.8 0.3 1 852 122 121 LEU CB C 38.5 0.3 1 853 122 121 LEU N N 109.4 0.1 1 854 123 122 ASN H H 7.59 0.01 1 855 123 122 ASN HA H 3.81 0.01 1 856 123 122 ASN HD21 H 6.71 0.01 2 857 123 122 ASN HD22 H 6.89 0.01 2 858 123 122 ASN C C 173.8 0.3 1 859 123 122 ASN CA C 54.0 0.3 1 860 123 122 ASN CB C 37.0 0.3 1 861 123 122 ASN N N 118.5 0.1 1 862 123 122 ASN ND2 N 109.9 0.1 1 863 124 123 ARG H H 8.88 0.01 1 864 124 123 ARG HA H 4.15 0.01 1 865 124 123 ARG C C 181.3 0.3 1 866 124 123 ARG CA C 57.0 0.3 1 867 124 123 ARG CB C 32.3 0.3 1 868 124 123 ARG N N 124.1 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_4 $sample_3 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 HEB HAB H 6.65 0.02 1 2 1 1 HEB HAC H 7.64 0.02 1 3 1 1 HEB HBB1 H 2.24 0.02 1 4 1 1 HEB HBB2 H 2.24 0.02 1 5 1 1 HEB HBB3 H 2.24 0.02 1 6 1 1 HEB HBC1 H 6.06 0.02 1 7 1 1 HEB HBC2 H 5.58 0.02 1 8 1 1 HEB HHA H 9.57 0.02 1 9 1 1 HEB HHB H 9.37 0.02 1 10 1 1 HEB HHC H 9.11 0.02 1 11 1 1 HEB HHD H 9.06 0.02 1 12 1 1 HEB HMA1 H 3.18 0.02 1 13 1 1 HEB HMA2 H 3.18 0.02 1 14 1 1 HEB HMA3 H 3.18 0.02 1 15 1 1 HEB HMB1 H 3.22 0.02 1 16 1 1 HEB HMB2 H 3.22 0.02 1 17 1 1 HEB HMB3 H 3.22 0.02 1 18 1 1 HEB HMC1 H 3.40 0.02 1 19 1 1 HEB HMC2 H 3.40 0.02 1 20 1 1 HEB HMC3 H 3.40 0.02 1 21 1 1 HEB HMD1 H 2.67 0.02 1 22 1 1 HEB HMD2 H 2.67 0.02 1 23 1 1 HEB HMD3 H 2.67 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 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 1.71 0.06 2 4 TYR N 1.77 0.10 3 5 GLU N 1.64 0.03 4 6 LYS N 1.68 0.03 5 8 GLY N 1.62 0.02 6 9 GLY N 1.68 0.02 7 10 ALA N 1.60 0.02 8 12 ALA N 1.58 0.02 9 13 VAL N 1.62 0.02 10 14 ASP N 1.67 0.05 11 15 LEU N 1.55 0.01 12 16 ALA N 1.61 0.03 13 17 VAL N 1.62 0.04 14 20 PHE N 1.65 0.04 15 22 GLY N 1.61 0.04 16 23 LYS N 1.55 0.02 17 25 LEU N 1.60 0.06 18 26 ALA N 1.53 0.02 19 28 GLU N 1.58 0.04 20 29 ARG N 1.59 0.03 21 30 VAL N 1.64 0.02 22 31 ASN N 1.71 0.04 23 32 ARG N 1.75 0.02 24 33 PHE N 1.66 0.02 25 35 VAL N 1.55 0.03 26 37 THR N 1.43 0.06 27 38 ASP N 1.55 0.03 28 39 MET N 1.71 0.18 29 40 ALA N 1.64 0.06 30 41 LYS N 1.59 0.08 31 42 GLN N 1.67 0.02 32 44 GLN N 1.67 0.04 33 46 GLN N 1.70 0.10 34 47 LYS N 1.66 0.03 35 48 ASP N 1.66 0.02 36 52 TYR N 1.63 0.08 37 54 PHE N 1.60 0.08 38 56 GLY N 1.64 0.03 39 57 THR N 1.57 0.01 40 58 ASP N 1.58 0.09 41 59 ARG N 1.53 0.02 42 60 PHE N 1.43 0.05 43 63 ARG N 1.72 0.04 44 64 SER N 1.60 0.03 45 65 MET N 1.68 0.09 46 70 GLN N 1.59 0.02 47 71 ASP N 1.63 0.05 48 72 LEU N 1.53 0.01 49 73 VAL N 1.60 0.01 50 74 GLU N 1.62 0.02 51 75 ASN N 1.49 0.01 52 76 ALA N 1.56 0.03 53 77 GLY N 1.55 0.03 54 79 THR N 1.55 0.02 55 80 ASP N 1.57 0.02 56 81 VAL N 1.53 0.02 57 82 HIS N 1.64 0.02 58 84 ASP N 1.56 0.02 59 85 ALA N 1.60 0.02 60 86 ILE N 1.59 0.03 61 87 ALA N 1.57 0.07 62 88 GLU N 1.54 0.03 63 89 ASN N 1.51 0.02 64 90 LEU N 1.63 0.02 65 91 VAL N 1.59 0.02 66 92 LEU N 1.56 0.02 67 93 THR N 1.56 0.01 68 94 LEU N 1.58 0.03 69 95 GLN N 1.60 0.03 70 97 LEU N 1.51 0.02 71 98 ASN N 1.51 0.02 72 99 VAL N 1.55 0.02 73 100 SER N 1.53 0.02 74 101 GLN N 1.57 0.05 75 102 ASP N 1.57 0.01 76 103 LEU N 1.57 0.03 77 104 ILE N 1.58 0.02 78 105 ASP N 1.59 0.02 79 108 VAL N 1.58 0.01 80 109 THR N 1.58 0.02 81 110 ILE N 1.63 0.02 82 111 VAL N 1.48 0.03 83 112 GLY N 1.50 0.02 84 113 SER N 1.56 0.03 85 114 VAL N 1.61 0.03 86 115 GLN N 1.60 0.03 87 116 HIS N 1.61 0.01 88 118 ASN N 1.60 0.03 89 120 VAL N 1.59 0.01 90 121 LEU N 1.55 0.02 91 122 ASN N 1.63 0.03 92 123 ARG N 1.52 0.01 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 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 8.19 0.23 . . 2 4 TYR N 9.69 0.18 . . 3 5 GLU N 10.79 0.10 . . 4 6 LYS N 8.76 0.14 . . 5 8 GLY N 9.47 0.37 . . 6 9 GLY N 8.36 0.07 . . 7 10 ALA N 8.76 0.15 . . 8 12 ALA N 9.17 0.14 . . 9 13 VAL N 10.48 0.14 . . 10 14 ASP N 10.29 0.13 . . 11 15 LEU N 12.19 0.12 . . 12 16 ALA N 10.49 0.18 . . 13 17 VAL N 9.69 0.05 . . 14 20 PHE N 11.41 0.23 . . 15 22 GLY N 13.13 0.31 . . 16 23 LYS N 8.75 0.14 . . 17 25 LEU N 9.58 0.12 . . 18 26 ALA N 9.31 0.08 . . 19 28 GLU N 8.13 0.19 . . 20 29 ARG N 9.67 0.07 . . 21 30 VAL N 8.65 0.21 . . 22 31 ASN N 9.04 0.14 . . 23 32 ARG N 9.56 0.15 . . 24 33 PHE N 9.11 0.11 . . 25 35 VAL N 14.31 0.23 . . 26 37 THR N 32.17 3.33 . . 27 38 ASP N 9.23 0.19 . . 28 39 MET N 29.27 1.09 . . 29 40 ALA N 20.24 0.58 . . 30 41 LYS N 20.94 0.39 . . 31 42 GLN N 10.00 0.07 . . 32 44 GLN N 10.53 0.31 . . 33 46 GLN N 11.79 0.19 . . 34 47 LYS N 11.45 0.12 . . 35 48 ASP N 10.74 0.12 . . 36 49 PHE N 15.96 1.11 . . 37 50 MET N 9.74 0.56 . . 38 51 THR N 8.61 0.13 . . 39 52 TYR N 9.18 0.15 . . 40 53 ALA N 12.71 0.33 . . 41 54 PHE N 13.95 0.09 . . 42 55 GLY N 18.17 0.21 . . 43 56 GLY N 9.30 0.09 . . 44 57 THR N 7.63 0.07 . . 45 58 ASP N 10.99 0.25 . . 46 59 ARG N 7.90 0.05 . . 47 60 PHE N 14.26 0.19 . . 48 63 ARG N 12.32 0.18 . . 49 64 SER N 12.68 0.13 . . 50 65 MET N 11.43 0.09 . . 51 71 ASP N 9.05 0.07 . . 52 72 LEU N 9.41 0.06 . . 53 73 VAL N 8.74 0.11 . . 54 74 GLU N 9.20 0.06 . . 55 75 ASN N 8.70 0.08 . . 56 76 ALA N 8.19 0.20 . . 57 77 GLY N 7.56 0.10 . . 58 79 THR N 8.72 0.16 . . 59 80 ASP N 8.96 0.12 . . 60 82 HIS N 9.02 0.17 . . 61 84 ASP N 9.28 0.08 . . 62 85 ALA N 9.23 0.15 . . 63 86 ILE N 8.90 0.11 . . 64 87 ALA N 9.12 0.24 . . 65 88 GLU N 9.53 0.13 . . 66 89 ASN N 9.17 0.12 . . 67 90 LEU N 9.22 0.14 . . 68 91 VAL N 9.28 0.20 . . 69 92 LEU N 9.74 0.10 . . 70 93 THR N 8.79 0.12 . . 71 94 LEU N 9.23 0.13 . . 72 95 GLN N 9.65 0.05 . . 73 97 LEU N 8.65 0.11 . . 74 99 VAL N 9.25 0.12 . . 75 100 SER N 8.25 0.12 . . 76 101 GLN N 8.22 0.20 . . 77 102 ASP N 8.74 0.11 . . 78 103 LEU N 8.67 0.05 . . 79 104 ILE N 8.89 0.20 . . 80 105 ASP N 9.67 0.10 . . 81 108 VAL N 9.94 0.22 . . 82 109 THR N 9.73 0.05 . . 83 110 ILE N 9.68 0.04 . . 84 111 VAL N 13.62 0.17 . . 85 112 GLY N 9.89 0.24 . . 86 113 SER N 8.87 0.27 . . 87 114 VAL N 10.82 0.12 . . 88 115 GLN N 8.87 0.09 . . 89 116 HIS N 8.74 0.06 . . 90 118 ASN N 9.21 0.07 . . 91 120 VAL N 9.17 0.11 . . 92 121 LEU N 9.55 0.11 . . 93 122 ASN N 9.47 0.11 . . 94 123 ARG N 8.09 0.03 . . 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 0.820 0.022 4 TYR 0.811 0.098 5 GLU 0.786 0.034 6 LYS 0.827 0.028 8 GLY 0.830 0.010 9 GLY 0.841 0.025 10 ALA 0.838 0.021 12 ALA 0.830 0.013 13 VAL 0.808 0.004 14 ASP 0.863 0.041 15 LEU 0.818 0.022 16 ALA 0.823 0.001 17 VAL 0.851 0.035 20 PHE 0.813 0.012 22 GLY 0.838 0.016 23 LYS 0.843 0.015 25 LEU 0.832 0.019 26 ALA 0.839 0.027 28 GLU 0.842 0.026 29 ARG 0.830 0.004 30 VAL 0.832 0.033 31 ASN 0.836 0.015 32 ARG 0.829 0.014 35 VAL 0.786 0.021 37 THR 0.749 0.031 38 ASP 0.727 0.016 39 MET 0.826 0.038 40 ALA 0.803 0.044 41 LYS 0.846 0.022 42 GLN 0.831 0.022 44 GLN 0.797 0.070 46 GLN 0.813 0.108 47 LYS 0.829 0.007 48 ASP 0.854 0.016 51 THR 0.820 0.072 52 TYR 0.839 0.066 53 ALA 0.823 0.094 54 PHE 0.805 0.054 55 GLY 0.826 0.034 56 GLY 0.823 0.013 57 THR 0.816 0.022 58 ASP 0.749 0.023 59 ARG 0.722 0.025 60 PHE 0.664 0.033 63 ARG 0.746 0.010 64 SER 0.786 0.023 65 MET 0.818 0.060 71 ASP 0.826 0.009 72 LEU 0.822 0.015 73 VAL 0.831 0.014 74 GLU 0.824 0.008 75 ASN 0.815 0.008 76 ALA 0.820 0.042 77 GLY 0.809 0.024 79 THR 0.842 0.003 80 ASP 0.836 0.006 82 HIS 0.833 0.025 84 ASP 0.845 0.025 85 ALA 0.860 0.005 86 ILE 0.807 0.012 87 ALA 0.818 0.018 88 GLU 0.848 0.028 89 ASN 0.823 0.016 90 LEU 0.852 0.017 91 VAL 0.825 0.030 92 LEU 0.833 0.053 93 THR 0.820 0.020 94 LEU 0.824 0.007 95 GLN 0.807 0.016 97 LEU 0.812 0.019 99 VAL 0.845 0.040 100 SER 0.802 0.012 101 GLN 0.842 0.007 102 ASP 0.841 0.010 103 LEU 0.833 0.004 104 ILE 0.814 0.008 105 ASP 0.825 0.031 108 VAL 0.804 0.019 109 THR 0.833 0.031 110 ILE 0.817 0.009 111 VAL 0.816 0.025 112 GLY 0.822 0.019 114 VAL 0.789 0.025 115 GLN 0.792 0.004 116 HIS 0.829 0.004 118 ASN 0.834 0.025 120 VAL 0.839 0.023 121 LEU 0.845 0.019 122 ASN 0.828 0.006 123 ARG 0.838 0.003 stop_ save_