data_25660 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the Y48pCMF variant of human cytochrome c in its reduced state ; _BMRB_accession_number 25660 _BMRB_flat_file_name bmr25660.str _Entry_type original _Submission_date 2015-06-15 _Accession_date 2015-06-15 _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 Moreno-Beltran Blas . . 2 'Del Conte' Rebecca . . 3 Diaz-Quintana Antonio . . 4 'De la Rosa' Miguel A. . 5 Turano Paola . . 6 Diaz-Moreno Irene . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 649 "13C chemical shifts" 423 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18828 'NMR assignment of Arabidopsis thaliana reduced cytochrome c.' 26578 'NMR assignment of Homo sapiens oxidized cytochrome c.' stop_ _Original_release_date 2015-06-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the Y48pCMF variant of human cytochrome c in its reduced state ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Diaz-Moreno Irene . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Y48pCMF variant of human cytochrome c in its reduced state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 'PROTOPORPHYRIN IX CONTAINING FE' $entity_HEM 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12504.514 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSXTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 GLU 5 5 LYS 6 6 GLY 7 7 LYS 8 8 LYS 9 9 ILE 10 10 PHE 11 11 ILE 12 12 MET 13 13 LYS 14 14 CYS 15 15 SER 16 16 GLN 17 17 CYS 18 18 HIS 19 19 THR 20 20 VAL 21 21 GLU 22 22 LYS 23 23 GLY 24 24 GLY 25 25 LYS 26 26 HIS 27 27 LYS 28 28 THR 29 29 GLY 30 30 PRO 31 31 ASN 32 32 LEU 33 33 HIS 34 34 GLY 35 35 LEU 36 36 PHE 37 37 GLY 38 38 ARG 39 39 LYS 40 40 THR 41 41 GLY 42 42 GLN 43 43 ALA 44 44 PRO 45 45 GLY 46 46 TYR 47 47 SER 48 48 CMF 49 49 THR 50 50 ALA 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 ILE 59 59 TRP 60 60 GLY 61 61 GLU 62 62 ASP 63 63 THR 64 64 LEU 65 65 MET 66 66 GLU 67 67 TYR 68 68 LEU 69 69 GLU 70 70 ASN 71 71 PRO 72 72 LYS 73 73 LYS 74 74 TYR 75 75 ILE 76 76 PRO 77 77 GLY 78 78 THR 79 79 LYS 80 80 MET 81 81 ILE 82 82 PHE 83 83 VAL 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 GLU 90 90 GLU 91 91 ARG 92 92 ALA 93 93 ASP 94 94 LEU 95 95 ILE 96 96 ALA 97 97 TYR 98 98 LEU 99 99 LYS 100 100 LYS 101 101 ALA 102 102 THR 103 103 ASN 104 104 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_CMF _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID' _BMRB_code CMF _PDB_code CMF _Standard_residue_derivative . _Molecular_mass 446.538 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C24 C24 C . 0 . ? C26 C26 C . 0 . ? O4 O4 O . 0 . ? C27 C27 C . 0 . ? C25 C25 C . 0 . ? N2 N2 N . 0 . ? C23 C23 C . 0 . ? O3 O3 O . 0 . ? C22 C22 C . 0 . ? N1 N1 N . 0 . ? C1 C1 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C8 C8 C . 0 . ? O2 O2 O . 0 . ? O1 O1 O . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? C7 C7 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C19 C19 C . 0 . ? C18 C18 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H271 H271 H . 0 . ? H272 H272 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H6 H6 H . 0 . ? H1 H1 H . 0 . ? H4 H4 H . 0 . ? H3 H3 H . 0 . ? H16 H16 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 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 C24 C26 ? ? SING C24 N2 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C26 O4 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING O4 C27 ? ? SING C27 C25 ? ? SING C27 H271 ? ? SING C27 H272 ? ? SING C25 N2 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING N2 C23 ? ? DOUB C23 O3 ? ? SING C23 C22 ? ? SING C22 N1 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING N1 C1 ? ? SING N1 C9 ? ? DOUB C1 C6 ? ? SING C1 C2 ? ? SING C6 C5 ? ? SING C6 H6 ? ? SING C5 C8 ? ? DOUB C5 C4 ? ? DOUB C8 O2 ? ? SING C8 O1 ? ? SING O1 H1 ? ? SING C4 C3 ? ? SING C4 H4 ? ? DOUB C3 C2 ? ? SING C3 H3 ? ? SING C2 C7 ? ? SING C7 C16 ? ? DOUB C7 C9 ? ? SING C16 C17 ? ? SING C16 C18 ? ? SING C16 H16 ? ? SING C17 C20 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C20 C21 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C21 C19 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C19 C18 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C9 C10 ? ? DOUB C10 C11 ? ? SING C10 C15 ? ? SING C11 C12 ? ? SING C11 H11 ? ? DOUB C12 C13 ? ? SING C12 H12 ? ? SING C13 C14 ? ? SING C13 H13 ? ? DOUB C14 C15 ? ? SING C14 H14 ? ? SING C15 H15 ? ? stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity 'recombinant technology' . Escherichia coli . pCcY48AMBER stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'phosphate buffer 10 mM, pH 6.3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-99% 13C; U-99% 15N]' P-CARBOXI-METHYL-L-PHENYLALANINE 0.7 mM 'natural abundance' 'PROTOPORPHYRIN IX CONTAINING FE' 0.7 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'phosphate buffer 10 mM, pH 6.3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-99% 15N]' P-CARBOXI-METHYL-L-PHENYLALANINE 0.7 mM 'natural abundance' 'PROTOPORPHYRIN IX CONTAINING FE' 0.7 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'phosphate buffer 10 mM, pH 6.3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 mM 'natural abundance' P-CARBOXI-METHYL-L-PHENYLALANINE 0.6 mM 'natural abundance' 'PROTOPORPHYRIN IX CONTAINING FE' 0.6 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'CERM, University of Florence' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'CERM, University of Florence' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'CERM, University of Florence' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'CITIUS, University of Seville' 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_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 0.05 . M pH 6.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H COSY' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D 1H-13C NOESY aliphatic' 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 entity _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 GLY HA2 H 3.341 0.001 1 2 1 1 GLY HA3 H 3.752 0.001 1 3 1 1 GLY C C 168.239 0.001 1 4 1 1 GLY CA C 42.567 0.001 1 5 2 2 ASP H H 9.541 0.001 1 6 2 2 ASP HA H 4.775 0.001 1 7 2 2 ASP HB2 H 2.735 0.001 1 8 2 2 ASP HB3 H 2.370 0.001 1 9 2 2 ASP C C 175.662 0.001 1 10 2 2 ASP CA C 52.772 0.001 1 11 2 2 ASP CB C 42.313 0.001 1 12 2 2 ASP N N 124.691 0.001 1 13 3 3 VAL H H 8.569 0.001 1 14 3 3 VAL HA H 3.550 0.001 1 15 3 3 VAL HB H 2.097 0.001 1 16 3 3 VAL HG1 H 0.988 0.001 1 17 3 3 VAL HG2 H 0.954 0.001 1 18 3 3 VAL C C 177.302 0.001 1 19 3 3 VAL CA C 65.946 0.001 1 20 3 3 VAL CB C 31.965 0.001 1 21 3 3 VAL CG1 C 21.697 0.001 1 22 3 3 VAL CG2 C 21.577 0.001 1 23 3 3 VAL N N 123.739 0.001 1 24 4 4 GLU H H 8.083 0.003 1 25 4 4 GLU HA H 4.008 0.003 1 26 4 4 GLU HB2 H 2.053 0.001 1 27 4 4 GLU HB3 H 2.021 0.002 1 28 4 4 GLU HG2 H 2.231 0.001 1 29 4 4 GLU HG3 H 2.208 0.002 1 30 4 4 GLU C C 180.515 0.001 1 31 4 4 GLU CA C 58.963 0.001 1 32 4 4 GLU CB C 28.479 0.001 1 33 4 4 GLU CG C 35.918 0.001 1 34 4 4 GLU N N 120.310 0.001 1 35 5 5 LYS H H 8.096 0.002 1 36 5 5 LYS HA H 3.899 0.001 1 37 5 5 LYS HB2 H 1.706 0.005 1 38 5 5 LYS HB3 H 1.706 0.005 1 39 5 5 LYS HG2 H 1.458 0.005 1 40 5 5 LYS HG3 H 1.304 0.001 1 41 5 5 LYS HE2 H 2.883 0.002 1 42 5 5 LYS HE3 H 2.883 0.002 1 43 5 5 LYS C C 180.515 0.001 1 44 5 5 LYS CA C 59.459 0.001 1 45 5 5 LYS CB C 32.454 0.001 1 46 5 5 LYS CG C 26.024 0.001 1 47 5 5 LYS CD C 28.801 0.001 1 48 5 5 LYS CE C 41.739 0.001 1 49 5 5 LYS N N 121.058 0.001 1 50 6 6 GLY H H 8.709 0.002 1 51 6 6 GLY HA2 H 3.478 0.001 1 52 6 6 GLY HA3 H 4.095 0.003 1 53 6 6 GLY C C 174.012 0.001 1 54 6 6 GLY CA C 46.479 0.001 1 55 6 6 GLY N N 107.193 0.001 1 56 7 7 LYS H H 8.039 0.004 1 57 7 7 LYS HA H 2.160 0.002 1 58 7 7 LYS HB2 H 1.670 0.002 1 59 7 7 LYS HB3 H 1.324 0.005 1 60 7 7 LYS HG2 H 1.536 0.001 1 61 7 7 LYS HG3 H 1.536 0.001 1 62 7 7 LYS HD2 H 0.986 0.002 1 63 7 7 LYS HD3 H 0.986 0.002 1 64 7 7 LYS C C 177.457 0.001 1 65 7 7 LYS CA C 59.052 0.001 1 66 7 7 LYS CB C 32.105 0.001 1 67 7 7 LYS CG C 24.023 0.001 1 68 7 7 LYS CD C 29.272 0.001 1 69 7 7 LYS CE C 41.814 0.001 1 70 7 7 LYS N N 124.124 0.010 1 71 8 8 LYS H H 6.958 0.001 1 72 8 8 LYS HA H 3.815 0.001 1 73 8 8 LYS HB2 H 1.852 0.001 1 74 8 8 LYS HB3 H 1.852 0.001 1 75 8 8 LYS HG2 H 1.531 0.001 1 76 8 8 LYS HG3 H 1.353 0.001 1 77 8 8 LYS HD2 H 1.591 0.002 1 78 8 8 LYS HD3 H 1.591 0.002 1 79 8 8 LYS HE2 H 2.884 0.001 1 80 8 8 LYS HE3 H 2.884 0.001 1 81 8 8 LYS C C 179.228 0.001 1 82 8 8 LYS CA C 59.322 0.001 1 83 8 8 LYS CB C 31.815 0.001 1 84 8 8 LYS CG C 25.179 0.001 1 85 8 8 LYS CD C 29.001 0.001 1 86 8 8 LYS CE C 41.830 0.001 1 87 8 8 LYS N N 116.732 0.001 1 88 9 9 ILE H H 7.681 0.003 1 89 9 9 ILE HA H 3.719 0.001 1 90 9 9 ILE HB H 2.004 0.001 1 91 9 9 ILE HG12 H 1.810 0.002 1 92 9 9 ILE HG13 H 1.152 0.004 1 93 9 9 ILE HG2 H 1.064 0.002 1 94 9 9 ILE HD1 H 1.003 0.001 1 95 9 9 ILE C C 177.006 0.001 1 96 9 9 ILE CA C 65.105 0.001 1 97 9 9 ILE CB C 37.562 0.001 1 98 9 9 ILE CG1 C 28.101 0.001 1 99 9 9 ILE CG2 C 18.364 0.001 1 100 9 9 ILE CD1 C 14.027 0.001 1 101 9 9 ILE N N 119.269 0.001 1 102 10 10 PHE H H 8.635 0.001 1 103 10 10 PHE HA H 3.973 0.001 1 104 10 10 PHE HB2 H 3.005 0.001 1 105 10 10 PHE HB3 H 2.890 0.001 1 106 10 10 PHE HD1 H 7.076 0.001 1 107 10 10 PHE HD2 H 6.856 0.001 1 108 10 10 PHE HE1 H 6.027 0.001 1 109 10 10 PHE HE2 H 6.928 0.001 1 110 10 10 PHE HZ H 6.093 0.001 1 111 10 10 PHE C C 178.820 0.001 1 112 10 10 PHE CA C 62.164 0.001 1 113 10 10 PHE CB C 39.377 0.001 1 114 10 10 PHE N N 120.908 0.001 1 115 11 11 ILE H H 8.834 0.002 1 116 11 11 ILE HA H 3.316 0.002 1 117 11 11 ILE HB H 1.862 0.002 1 118 11 11 ILE HG12 H 1.773 0.002 1 119 11 11 ILE HG13 H 1.181 0.002 1 120 11 11 ILE HG2 H 0.804 0.001 1 121 11 11 ILE HD1 H 0.740 0.001 1 122 11 11 ILE C C 178.867 0.001 1 123 11 11 ILE CA C 65.622 0.001 1 124 11 11 ILE CB C 37.617 0.001 1 125 11 11 ILE CG1 C 28.669 0.001 1 126 11 11 ILE CG2 C 16.179 0.001 1 127 11 11 ILE CD1 C 12.748 0.001 1 128 11 11 ILE N N 121.053 0.002 1 129 12 12 MET H H 8.047 0.008 1 130 12 12 MET HA H 4.219 0.001 1 131 12 12 MET HB2 H 2.250 0.002 1 132 12 12 MET HB3 H 2.136 0.003 1 133 12 12 MET HG2 H 2.731 0.002 1 134 12 12 MET HG3 H 2.575 0.003 1 135 12 12 MET C C 177.972 0.001 1 136 12 12 MET CA C 58.560 0.001 1 137 12 12 MET CB C 33.675 0.001 1 138 12 12 MET CG C 31.430 0.001 1 139 12 12 MET N N 117.328 0.001 1 140 13 13 LYS H H 9.016 0.004 1 141 13 13 LYS HA H 4.935 0.001 1 142 13 13 LYS HB2 H 2.399 0.001 1 143 13 13 LYS HB3 H 2.221 0.001 1 144 13 13 LYS HG2 H 1.908 0.001 1 145 13 13 LYS HG3 H 1.785 0.001 1 146 13 13 LYS HD2 H 1.671 0.001 1 147 13 13 LYS HD3 H 1.671 0.001 1 148 13 13 LYS HE2 H 3.103 0.001 1 149 13 13 LYS HE3 H 3.069 0.001 1 150 13 13 LYS C C 177.353 0.001 1 151 13 13 LYS CA C 57.260 0.001 1 152 13 13 LYS CB C 35.199 0.001 1 153 13 13 LYS CG C 29.458 0.001 1 154 13 13 LYS CD C 26.428 0.001 1 155 13 13 LYS CE C 42.303 0.001 1 156 13 13 LYS N N 113.452 0.001 1 157 14 14 CYS H H 8.130 0.003 1 158 14 14 CYS HA H 5.296 0.001 1 159 14 14 CYS HB2 H 1.756 0.001 1 160 14 14 CYS HB3 H 1.059 0.001 1 161 14 14 CYS C C 177.723 0.001 1 162 14 14 CYS CA C 54.119 0.001 1 163 14 14 CYS CB C 36.784 0.001 1 164 14 14 CYS N N 115.390 0.001 1 165 15 15 SER H H 7.297 0.005 1 166 15 15 SER HA H 3.768 0.006 1 167 15 15 SER HB2 H 3.860 0.001 1 168 15 15 SER HB3 H 3.621 0.001 1 169 15 15 SER C C 174.272 0.001 1 170 15 15 SER CA C 60.587 0.001 1 171 15 15 SER CB C 62.483 0.001 1 172 15 15 SER N N 114.347 0.001 1 173 16 16 GLN H H 8.879 0.004 1 174 16 16 GLN HA H 3.909 0.001 1 175 16 16 GLN HB2 H 2.194 0.001 1 176 16 16 GLN HB3 H 1.939 0.001 1 177 16 16 GLN HG2 H 2.604 0.001 1 178 16 16 GLN HG3 H 2.444 0.001 1 179 16 16 GLN HE21 H 6.957 0.001 1 180 16 16 GLN HE22 H 7.559 0.001 1 181 16 16 GLN C C 176.559 0.001 1 182 16 16 GLN CA C 57.938 0.001 1 183 16 16 GLN CB C 27.900 0.001 1 184 16 16 GLN CG C 33.202 0.001 1 185 16 16 GLN N N 120.608 0.001 1 186 16 16 GLN NE2 N 111.391 0.001 1 187 17 17 CYS H H 6.805 0.004 1 188 17 17 CYS HA H 4.084 0.001 1 189 17 17 CYS HB2 H 1.392 0.001 1 190 17 17 CYS HB3 H 0.427 0.001 1 191 17 17 CYS C C 171.419 0.001 1 192 17 17 CYS CA C 53.967 0.001 1 193 17 17 CYS CB C 38.172 0.001 1 194 17 17 CYS N N 112.857 0.001 1 195 18 18 HIS H H 6.223 0.001 1 196 18 18 HIS HA H 3.622 0.001 1 197 18 18 HIS HB2 H 0.996 0.001 1 198 18 18 HIS HB3 H 0.660 0.003 1 199 18 18 HIS HD1 H 9.464 0.001 1 200 18 18 HIS HD2 H 0.010 0.004 1 201 18 18 HIS HE1 H 0.381 0.001 1 202 18 18 HIS C C 173.588 0.001 1 203 18 18 HIS CA C 53.514 0.001 1 204 18 18 HIS CB C 31.916 0.001 1 205 18 18 HIS N N 113.603 0.001 1 206 19 19 THR H H 7.636 0.002 1 207 19 19 THR HA H 4.413 0.001 1 208 19 19 THR HB H 4.356 0.001 1 209 19 19 THR HG2 H 0.989 0.002 1 210 19 19 THR C C 174.026 0.001 1 211 19 19 THR CA C 58.557 0.001 1 212 19 19 THR CB C 71.176 0.001 1 213 19 19 THR CG2 C 21.342 0.001 1 214 19 19 THR N N 109.280 0.001 1 215 20 20 VAL H H 7.675 0.001 1 216 20 20 VAL HA H 3.765 0.001 1 217 20 20 VAL HB H 1.426 0.001 1 218 20 20 VAL HG1 H -0.138 0.001 1 219 20 20 VAL HG2 H 0.278 0.001 1 220 20 20 VAL C C 173.470 0.001 1 221 20 20 VAL CA C 60.794 0.001 1 222 20 20 VAL CB C 33.427 0.001 1 223 20 20 VAL CG1 C 21.700 0.001 1 224 20 20 VAL CG2 C 18.074 0.001 1 225 20 20 VAL N N 110.620 0.001 1 226 21 21 GLU HA H 4.134 0.002 1 227 21 21 GLU HB2 H 1.752 0.002 1 228 21 21 GLU HB3 H 1.698 0.002 1 229 21 21 GLU HG2 H 2.066 0.003 1 230 21 21 GLU HG3 H 2.066 0.003 1 231 21 21 GLU C C 177.538 0.001 1 232 21 21 GLU CA C 56.452 0.001 1 233 21 21 GLU CB C 29.646 0.001 1 234 21 21 GLU CG C 35.631 0.001 1 235 22 22 LYS H H 8.717 0.003 1 236 22 22 LYS HA H 3.052 0.001 1 237 22 22 LYS HB2 H 1.206 0.001 1 238 22 22 LYS HB3 H 0.425 0.001 1 239 22 22 LYS HG2 H 0.851 0.001 1 240 22 22 LYS HG3 H 0.686 0.001 1 241 22 22 LYS HD2 H 1.339 0.001 1 242 22 22 LYS HD3 H 1.339 0.001 1 243 22 22 LYS HE2 H 2.769 0.002 1 244 22 22 LYS HE3 H 2.769 0.002 1 245 22 22 LYS C C 177.538 0.001 1 246 22 22 LYS CA C 57.749 0.001 1 247 22 22 LYS CB C 30.941 0.001 1 248 22 22 LYS CG C 24.010 0.001 1 249 22 22 LYS CD C 28.870 0.001 1 250 22 22 LYS CE C 41.566 0.001 1 251 22 22 LYS N N 126.123 0.001 1 252 23 23 GLY H H 9.078 0.001 1 253 23 23 GLY HA2 H 3.441 0.001 1 254 23 23 GLY HA3 H 3.740 0.001 1 255 23 23 GLY C C 174.531 0.001 1 256 23 23 GLY CA C 44.906 0.001 1 257 23 23 GLY N N 117.177 0.001 1 258 24 24 GLY H H 7.730 0.001 1 259 24 24 GLY HA2 H 3.054 0.003 1 260 24 24 GLY HA3 H 3.713 0.002 1 261 24 24 GLY C C 172.234 0.001 1 262 24 24 GLY CA C 44.146 0.001 1 263 24 24 GLY N N 107.042 0.001 1 264 25 25 LYS H H 8.222 0.001 1 265 25 25 LYS HA H 3.833 0.002 1 266 25 25 LYS HB2 H 1.563 0.001 1 267 25 25 LYS HB3 H 1.379 0.001 1 268 25 25 LYS HG2 H 1.216 0.001 1 269 25 25 LYS HG3 H 1.216 0.001 1 270 25 25 LYS HD2 H 1.451 0.001 1 271 25 25 LYS HD3 H 1.451 0.001 1 272 25 25 LYS HE2 H 2.797 0.001 1 273 25 25 LYS HE3 H 2.797 0.001 1 274 25 25 LYS C C 178.209 0.001 1 275 25 25 LYS CA C 55.712 0.001 1 276 25 25 LYS CB C 32.861 0.001 1 277 25 25 LYS CG C 24.281 0.001 1 278 25 25 LYS CD C 28.514 0.001 1 279 25 25 LYS CE C 41.714 0.001 1 280 25 25 LYS N N 118.452 0.001 1 281 26 26 HIS H H 8.545 0.002 1 282 26 26 HIS HA H 4.192 0.001 1 283 26 26 HIS HB2 H 2.969 0.001 1 284 26 26 HIS HB3 H 2.859 0.001 1 285 26 26 HIS HD1 H 6.948 0.001 1 286 26 26 HIS HD2 H 6.730 0.003 1 287 26 26 HIS C C 175.081 0.001 1 288 26 26 HIS CA C 55.813 0.001 1 289 26 26 HIS CB C 30.173 0.001 1 290 26 26 HIS N N 122.465 0.001 1 291 27 27 LYS H H 7.439 0.002 1 292 27 27 LYS HA H 4.370 0.001 1 293 27 27 LYS HB2 H 1.671 0.001 1 294 27 27 LYS HB3 H 0.964 0.001 1 295 27 27 LYS HG2 H 0.954 0.001 1 296 27 27 LYS HG3 H 0.954 0.001 1 297 27 27 LYS HD2 H 1.235 0.001 1 298 27 27 LYS HD3 H 1.011 0.001 1 299 27 27 LYS HE2 H 2.386 0.001 1 300 27 27 LYS HE3 H 2.386 0.001 1 301 27 27 LYS C C 175.781 0.001 1 302 27 27 LYS CA C 55.066 0.001 1 303 27 27 LYS CB C 30.731 0.001 1 304 27 27 LYS CG C 24.155 0.001 1 305 27 27 LYS CD C 29.035 0.001 1 306 27 27 LYS CE C 41.341 0.001 1 307 27 27 LYS N N 126.571 0.001 1 308 28 28 THR HA H 4.017 0.001 1 309 28 28 THR HB H 4.101 0.008 1 310 28 28 THR HG2 H 1.917 0.003 1 311 28 28 THR C C 174.931 0.001 1 312 28 28 THR CA C 67.083 0.001 1 313 28 28 THR CB C 69.766 0.001 1 314 28 28 THR CG2 C 22.205 0.001 1 315 29 29 GLY H H 7.548 0.002 1 316 29 29 GLY HA2 H -0.072 0.002 1 317 29 29 GLY HA3 H 3.704 0.001 1 318 29 29 GLY C C 169.328 0.001 1 319 29 29 GLY CA C 40.882 0.001 1 320 29 29 GLY N N 106.150 0.001 1 321 30 30 PRO HA H 3.590 0.001 1 322 30 30 PRO HB2 H 1.230 0.001 1 323 30 30 PRO HB3 H 1.230 0.001 1 324 30 30 PRO HG2 H 0.733 0.001 1 325 30 30 PRO HG3 H 0.733 0.001 1 326 30 30 PRO HD2 H 2.540 0.001 1 327 30 30 PRO HD3 H 1.516 0.001 1 328 30 30 PRO CA C 60.269 0.001 1 329 30 30 PRO CB C 31.020 0.001 1 330 30 30 PRO CG C 26.377 0.001 1 331 30 30 PRO CD C 48.500 0.001 1 332 31 31 ASN H H 10.198 0.001 1 333 31 31 ASN HA H 4.023 0.002 1 334 31 31 ASN HB2 H 2.013 0.018 1 335 31 31 ASN HB3 H 1.919 0.002 1 336 31 31 ASN HD21 H 7.325 0.001 1 337 31 31 ASN HD22 H 7.924 0.002 1 338 31 31 ASN C C 176.303 0.001 1 339 31 31 ASN CA C 54.344 0.001 1 340 31 31 ASN CB C 39.785 0.001 1 341 31 31 ASN ND2 N 115.086 0.018 1 342 32 32 LEU H H 7.889 0.002 1 343 32 32 LEU HA H 3.867 0.005 1 344 32 32 LEU HB2 H 1.326 0.002 1 345 32 32 LEU HB3 H 0.997 0.002 1 346 32 32 LEU HG H 0.379 0.001 1 347 32 32 LEU HD1 H -0.869 0.004 1 348 32 32 LEU HD2 H -0.761 0.002 1 349 32 32 LEU C C 174.533 0.001 1 350 32 32 LEU CA C 53.287 0.001 1 351 32 32 LEU CB C 42.520 0.001 1 352 32 32 LEU CG C 24.726 0.001 1 353 32 32 LEU CD1 C 23.361 0.001 1 354 32 32 LEU CD2 C 20.335 0.001 1 355 32 32 LEU N N 121.653 0.001 1 356 33 33 HIS H H 7.445 0.002 1 357 33 33 HIS HA H 3.707 0.002 1 358 33 33 HIS HB2 H 2.822 0.001 1 359 33 33 HIS HB3 H 2.770 0.002 1 360 33 33 HIS HE1 H 7.285 0.001 1 361 33 33 HIS C C 176.992 0.001 1 362 33 33 HIS CA C 60.491 0.001 1 363 33 33 HIS CB C 28.223 0.001 1 364 33 33 HIS N N 119.860 0.001 1 365 34 34 GLY H H 8.763 0.001 1 366 34 34 GLY HA2 H 3.638 0.001 1 367 34 34 GLY HA3 H 3.847 0.002 1 368 34 34 GLY C C 174.473 0.001 1 369 34 34 GLY CA C 45.713 0.001 1 370 34 34 GLY N N 114.645 0.001 1 371 35 35 LEU H H 7.010 0.002 1 372 35 35 LEU HA H 3.527 0.001 1 373 35 35 LEU HB2 H 2.086 0.008 1 374 35 35 LEU HB3 H 1.456 0.002 1 375 35 35 LEU HG H 1.115 0.008 1 376 35 35 LEU HD1 H 0.704 0.001 1 377 35 35 LEU HD2 H 0.572 0.002 1 378 35 35 LEU C C 176.507 0.001 1 379 35 35 LEU CA C 57.459 0.001 1 380 35 35 LEU CB C 43.808 0.001 1 381 35 35 LEU CG C 26.652 0.001 1 382 35 35 LEU CD1 C 26.583 0.001 1 383 35 35 LEU CD2 C 23.869 0.001 1 384 35 35 LEU N N 117.774 0.001 1 385 36 36 PHE H H 8.694 0.001 1 386 36 36 PHE HA H 3.848 0.001 1 387 36 36 PHE HB2 H 3.185 0.001 1 388 36 36 PHE HB3 H 2.770 0.001 1 389 36 36 PHE HD1 H 7.305 0.001 1 390 36 36 PHE HD2 H 7.305 0.001 1 391 36 36 PHE HE1 H 6.773 0.001 1 392 36 36 PHE HE2 H 6.773 0.001 1 393 36 36 PHE C C 176.553 0.001 1 394 36 36 PHE CA C 59.702 0.001 1 395 36 36 PHE CB C 36.223 0.001 1 396 36 36 PHE N N 113.600 0.001 1 397 37 37 GLY H H 8.839 0.001 1 398 37 37 GLY HA2 H 3.432 0.001 1 399 37 37 GLY HA3 H 4.428 0.001 1 400 37 37 GLY C C 173.382 0.001 1 401 37 37 GLY CA C 44.455 0.001 1 402 37 37 GLY N N 112.857 0.001 1 403 38 38 ARG H H 8.215 0.001 1 404 38 38 ARG HA H 4.449 0.001 1 405 38 38 ARG HB2 H 2.084 0.001 1 406 38 38 ARG HB3 H 2.084 0.001 1 407 38 38 ARG HG2 H 2.143 0.001 1 408 38 38 ARG HG3 H 1.833 0.001 1 409 38 38 ARG HD2 H 3.169 0.001 1 410 38 38 ARG HD3 H 3.080 0.001 1 411 38 38 ARG HE H 6.230 0.001 1 412 38 38 ARG C C 174.415 0.001 1 413 38 38 ARG CA C 55.764 0.001 1 414 38 38 ARG CB C 32.411 0.001 1 415 38 38 ARG CG C 26.072 0.001 1 416 38 38 ARG CD C 45.037 0.001 1 417 38 38 ARG N N 124.035 0.001 1 418 39 39 LYS H H 8.147 0.002 1 419 39 39 LYS HA H 4.847 0.001 1 420 39 39 LYS HB2 H 1.670 0.001 1 421 39 39 LYS HB3 H 1.475 0.001 1 422 39 39 LYS HG2 H 1.322 0.001 1 423 39 39 LYS HG3 H 1.322 0.001 1 424 39 39 LYS HD2 H 1.503 0.001 1 425 39 39 LYS HD3 H 1.503 0.001 1 426 39 39 LYS HE2 H 2.799 0.002 1 427 39 39 LYS HE3 H 2.799 0.002 1 428 39 39 LYS C C 172.219 0.001 1 429 39 39 LYS CA C 55.199 0.001 1 430 39 39 LYS CB C 33.682 0.001 1 431 39 39 LYS CG C 25.303 0.001 1 432 39 39 LYS CD C 29.200 0.001 1 433 39 39 LYS CE C 41.608 0.001 1 434 39 39 LYS N N 123.290 0.001 1 435 40 40 THR H H 7.804 0.003 1 436 40 40 THR HA H 4.463 0.002 1 437 40 40 THR HB H 4.214 0.001 1 438 40 40 THR HG2 H 0.825 0.003 1 439 40 40 THR C C 175.638 0.001 1 440 40 40 THR CA C 61.920 0.001 1 441 40 40 THR CB C 68.539 0.001 1 442 40 40 THR CG2 C 22.233 0.001 1 443 40 40 THR N N 113.158 0.001 1 444 41 41 GLY H H 9.040 0.007 1 445 41 41 GLY HA2 H 3.591 0.001 1 446 41 41 GLY HA3 H 3.700 0.001 1 447 41 41 GLY C C 174.720 0.001 1 448 41 41 GLY CA C 46.409 0.001 1 449 41 41 GLY N N 111.811 0.001 1 450 42 42 GLN H H 8.084 0.001 1 451 42 42 GLN HA H 4.354 0.001 1 452 42 42 GLN HB2 H 2.181 0.001 1 453 42 42 GLN HB3 H 1.832 0.001 1 454 42 42 GLN HG2 H 2.206 0.001 1 455 42 42 GLN HG3 H 2.145 0.001 1 456 42 42 GLN HE21 H 6.783 0.001 1 457 42 42 GLN HE22 H 7.470 0.001 1 458 42 42 GLN C C 175.152 0.001 1 459 42 42 GLN CA C 54.615 0.001 1 460 42 42 GLN CB C 28.977 0.001 1 461 42 42 GLN CG C 33.733 0.001 1 462 42 42 GLN N N 117.180 0.001 1 463 42 42 GLN NE2 N 112.579 0.001 1 464 43 43 ALA H H 8.063 0.002 1 465 43 43 ALA HA H 4.536 0.001 1 466 43 43 ALA HB H 1.290 0.001 1 467 43 43 ALA C C 175.308 0.001 1 468 43 43 ALA CA C 49.991 0.001 1 469 43 43 ALA CB C 18.488 0.001 1 470 43 43 ALA N N 125.825 0.001 1 471 44 44 PRO HA H 4.356 0.001 1 472 44 44 PRO HB2 H 1.870 0.001 1 473 44 44 PRO HB3 H 2.147 0.001 1 474 44 44 PRO HG2 H 1.934 0.001 1 475 44 44 PRO HG3 H 2.064 0.001 1 476 44 44 PRO HD2 H 3.658 0.001 1 477 44 44 PRO HD3 H 3.949 0.001 1 478 44 44 PRO C C 178.294 0.001 1 479 44 44 PRO CA C 63.456 0.001 1 480 44 44 PRO CB C 31.514 0.001 1 481 44 44 PRO CG C 27.383 0.001 1 482 44 44 PRO CD C 50.659 0.001 1 483 45 45 GLY H H 8.831 0.001 1 484 45 45 GLY HA2 H 3.723 0.001 1 485 45 45 GLY HA3 H 4.098 0.001 1 486 45 45 GLY C C 173.301 0.001 1 487 45 45 GLY CA C 45.350 0.001 1 488 45 45 GLY N N 112.024 0.001 1 489 46 46 TYR H H 7.661 0.001 1 490 46 46 TYR HA H 4.192 0.001 1 491 46 46 TYR HB2 H 2.720 0.001 1 492 46 46 TYR HB3 H 2.720 0.001 1 493 46 46 TYR HD1 H 6.744 0.001 1 494 46 46 TYR HD2 H 6.744 0.001 1 495 46 46 TYR HE1 H 6.704 0.001 1 496 46 46 TYR HE2 H 6.704 0.001 1 497 46 46 TYR C C 174.910 0.001 1 498 46 46 TYR CA C 57.515 0.001 1 499 46 46 TYR CB C 39.539 0.001 1 500 46 46 TYR N N 120.307 0.001 1 501 47 47 SER H H 6.579 0.001 1 502 47 47 SER HA H 4.151 0.001 1 503 47 47 SER HB2 H 3.486 0.001 1 504 47 47 SER HB3 H 3.486 0.001 1 505 48 48 CMF HD H 7.206 0.001 1 506 48 48 CMF HE H 7.165 0.001 1 507 49 49 THR HA H 4.330 0.001 1 508 49 49 THR HB H 4.445 0.001 1 509 49 49 THR HG2 H 1.377 0.001 1 510 49 49 THR C C 175.235 0.001 1 511 49 49 THR CA C 61.555 0.001 1 512 49 49 THR CB C 70.660 0.001 1 513 49 49 THR CG2 C 21.696 0.001 1 514 50 50 ALA H H 8.507 0.001 1 515 50 50 ALA HA H 4.166 0.001 1 516 50 50 ALA HB H 1.360 0.002 1 517 50 50 ALA C C 178.430 0.001 1 518 50 50 ALA CA C 53.813 0.001 1 519 50 50 ALA CB C 17.942 0.001 1 520 50 50 ALA N N 125.381 0.001 1 521 51 51 ALA HA H 3.993 0.001 1 522 51 51 ALA HB H 1.253 0.001 1 523 51 51 ALA C C 178.634 0.001 1 524 51 51 ALA CA C 53.932 0.001 1 525 51 51 ALA CB C 18.249 0.001 1 526 52 52 ASN H H 8.286 0.001 1 527 52 52 ASN HA H 4.329 0.001 1 528 52 52 ASN HB2 H 2.949 0.002 1 529 52 52 ASN HB3 H 2.825 0.001 1 530 52 52 ASN C C 176.255 0.001 1 531 52 52 ASN CA C 55.769 0.001 1 532 52 52 ASN CB C 39.253 0.001 1 533 52 52 ASN N N 117.178 0.001 1 534 53 53 LYS H H 8.152 0.001 1 535 53 53 LYS HA H 3.728 0.001 1 536 53 53 LYS HB2 H 1.813 0.001 1 537 53 53 LYS HB3 H 1.742 0.002 1 538 53 53 LYS HG2 H 1.444 0.001 1 539 53 53 LYS HG3 H 1.444 0.001 1 540 53 53 LYS HD2 H 1.600 0.001 1 541 53 53 LYS HD3 H 1.600 0.001 1 542 53 53 LYS HE2 H 2.839 0.001 1 543 53 53 LYS HE3 H 2.839 0.001 1 544 53 53 LYS C C 177.676 0.001 1 545 53 53 LYS CA C 58.402 0.001 1 546 53 53 LYS CB C 32.296 0.001 1 547 53 53 LYS CG C 24.108 0.001 1 548 53 53 LYS CD C 29.089 0.001 1 549 53 53 LYS CE C 41.778 0.001 1 550 53 53 LYS N N 120.164 0.001 1 551 54 54 ASN H H 8.553 0.001 1 552 54 54 ASN HA H 4.389 0.001 1 553 54 54 ASN HB2 H 2.685 0.001 1 554 54 54 ASN HB3 H 2.685 0.001 1 555 54 54 ASN HD21 H 6.854 0.001 1 556 54 54 ASN HD22 H 7.423 0.001 1 557 54 54 ASN C C 175.501 0.001 1 558 54 54 ASN CA C 53.488 0.001 1 559 54 54 ASN CB C 38.101 0.001 1 560 54 54 ASN N N 116.286 0.001 1 561 54 54 ASN ND2 N 111.964 0.001 1 562 55 55 LYS H H 7.634 0.001 1 563 55 55 LYS HA H 4.032 0.002 1 564 55 55 LYS HB2 H 1.858 0.001 1 565 55 55 LYS HB3 H 1.646 0.001 1 566 55 55 LYS HG2 H 1.516 0.001 1 567 55 55 LYS HG3 H 1.516 0.001 1 568 55 55 LYS C C 177.422 0.001 1 569 55 55 LYS CA C 56.818 0.001 1 570 55 55 LYS CB C 31.536 0.001 1 571 55 55 LYS CG C 24.386 0.001 1 572 55 55 LYS CD C 28.097 0.001 1 573 55 55 LYS N N 121.354 0.001 1 574 56 56 GLY HA2 H 3.748 0.001 1 575 56 56 GLY HA3 H 3.637 0.001 1 576 56 56 GLY CA C 46.052 0.001 1 577 57 57 ILE HA H 4.042 0.001 1 578 57 57 ILE HB H 1.471 0.001 1 579 57 57 ILE HG12 H 0.752 0.005 1 580 57 57 ILE HG13 H 0.806 0.001 1 581 57 57 ILE HG2 H 0.306 0.001 1 582 57 57 ILE HD1 H -0.363 0.001 1 583 57 57 ILE C C 173.923 0.001 1 584 57 57 ILE CA C 58.621 0.001 1 585 57 57 ILE CB C 38.366 0.001 1 586 57 57 ILE CG1 C 27.181 0.001 1 587 57 57 ILE CG2 C 17.095 0.001 1 588 57 57 ILE CD1 C 12.910 0.001 1 589 58 58 ILE H H 7.988 0.002 1 590 58 58 ILE HA H 4.082 0.001 1 591 58 58 ILE HB H 1.491 0.001 1 592 58 58 ILE HG12 H 1.351 0.001 1 593 58 58 ILE HG13 H 0.834 0.003 1 594 58 58 ILE HG2 H 0.613 0.002 1 595 58 58 ILE HD1 H 0.616 0.001 1 596 58 58 ILE C C 177.495 0.001 1 597 58 58 ILE CA C 58.867 0.001 1 598 58 58 ILE CB C 38.504 0.001 1 599 58 58 ILE CG1 C 27.350 0.001 1 600 58 58 ILE CG2 C 17.084 0.001 1 601 58 58 ILE CD1 C 12.387 0.001 1 602 58 58 ILE N N 121.053 0.001 1 603 59 59 TRP H H 8.931 0.001 1 604 59 59 TRP HA H 4.829 0.003 1 605 59 59 TRP HB2 H 3.739 0.005 1 606 59 59 TRP HB3 H 2.438 0.001 1 607 59 59 TRP HD1 H 6.889 0.001 1 608 59 59 TRP HE1 H 10.179 0.001 1 609 59 59 TRP HE3 H 7.472 0.005 1 610 59 59 TRP HZ2 H 6.956 0.002 1 611 59 59 TRP HZ3 H 6.532 0.004 1 612 59 59 TRP HH2 H 5.578 0.003 1 613 59 59 TRP C C 175.793 0.001 1 614 59 59 TRP CA C 57.229 0.001 1 615 59 59 TRP CB C 29.908 0.001 1 616 59 59 TRP N N 130.896 0.006 1 617 59 59 TRP NE1 N 127.918 0.001 1 618 60 60 GLY H H 7.839 0.002 1 619 60 60 GLY HA2 H 3.832 0.005 1 620 60 60 GLY HA3 H 4.110 0.001 1 621 60 60 GLY C C 171.636 0.001 1 622 60 60 GLY CA C 44.214 0.001 1 623 60 60 GLY N N 111.218 0.001 1 624 61 61 GLU H H 9.619 0.003 1 625 61 61 GLU HA H 3.858 0.001 1 626 61 61 GLU HB2 H 2.113 0.003 1 627 61 61 GLU HB3 H 2.113 0.003 1 628 61 61 GLU HG2 H 2.376 0.003 1 629 61 61 GLU HG3 H 2.306 0.001 1 630 61 61 GLU C C 177.011 0.001 1 631 61 61 GLU CA C 62.088 0.001 1 632 61 61 GLU CB C 29.364 0.001 1 633 61 61 GLU CG C 37.068 0.001 1 634 61 61 GLU N N 120.606 0.001 1 635 62 62 ASP H H 8.396 0.001 1 636 62 62 ASP HA H 4.334 0.001 1 637 62 62 ASP HB2 H 2.705 0.001 1 638 62 62 ASP HB3 H 2.626 0.001 1 639 62 62 ASP C C 179.228 0.001 1 640 62 62 ASP CA C 57.208 0.001 1 641 62 62 ASP CB C 39.477 0.001 1 642 62 62 ASP N N 114.943 0.001 1 643 63 63 THR H H 8.246 0.002 1 644 63 63 THR HA H 4.116 0.001 1 645 63 63 THR HB H 4.339 0.001 1 646 63 63 THR HG2 H 1.276 0.002 1 647 63 63 THR C C 177.971 0.001 1 648 63 63 THR CA C 63.601 0.001 1 649 63 63 THR CB C 68.918 0.001 1 650 63 63 THR CG2 C 23.584 0.001 1 651 63 63 THR N N 112.857 0.001 1 652 64 64 LEU H H 8.809 0.007 1 653 64 64 LEU HA H 4.233 0.004 1 654 64 64 LEU HB2 H 1.991 0.001 1 655 64 64 LEU HB3 H 1.156 0.001 1 656 64 64 LEU HG H 0.373 0.006 1 657 64 64 LEU HD1 H 0.637 0.004 1 658 64 64 LEU HD2 H 0.637 0.004 1 659 64 64 LEU C C 178.628 0.001 1 660 64 64 LEU CA C 58.314 0.001 1 661 64 64 LEU CB C 42.355 0.001 1 662 64 64 LEU CG C 26.849 0.001 1 663 64 64 LEU CD1 C 24.353 0.001 1 664 64 64 LEU CD2 C 24.438 0.001 1 665 64 64 LEU N N 121.355 0.001 1 666 65 65 MET H H 7.934 0.002 1 667 65 65 MET HA H 3.896 0.001 1 668 65 65 MET HB2 H 2.356 0.001 1 669 65 65 MET HB3 H 2.031 0.001 1 670 65 65 MET HG2 H 2.766 0.001 1 671 65 65 MET HG3 H 2.542 0.001 1 672 65 65 MET C C 177.782 0.001 1 673 65 65 MET CA C 57.910 0.001 1 674 65 65 MET CB C 31.019 0.001 1 675 65 65 MET CG C 32.089 0.001 1 676 65 65 MET N N 118.519 0.001 1 677 66 66 GLU H H 6.795 0.001 1 678 66 66 GLU HA H 3.958 0.001 1 679 66 66 GLU HB2 H 1.590 0.001 1 680 66 66 GLU HB3 H 1.453 0.002 1 681 66 66 GLU HG2 H 1.874 0.002 1 682 66 66 GLU HG3 H 1.853 0.002 1 683 66 66 GLU C C 178.928 0.001 1 684 66 66 GLU CA C 58.103 0.001 1 685 66 66 GLU CB C 29.676 0.001 1 686 66 66 GLU CG C 35.887 0.001 1 687 66 66 GLU N N 117.027 0.001 1 688 67 67 TYR H H 8.170 0.001 1 689 67 67 TYR HA H 3.501 0.001 1 690 67 67 TYR HB2 H 3.216 0.001 1 691 67 67 TYR HB3 H 2.562 0.001 1 692 67 67 TYR HD1 H 7.091 0.001 1 693 67 67 TYR HD2 H 7.091 0.001 1 694 67 67 TYR HE1 H 6.536 0.001 1 695 67 67 TYR HE2 H 6.536 0.001 1 696 67 67 TYR C C 176.312 0.001 1 697 67 67 TYR CA C 59.911 0.001 1 698 67 67 TYR CB C 40.118 0.001 1 699 67 67 TYR N N 120.608 0.001 1 700 68 68 LEU H H 8.108 0.002 1 701 68 68 LEU HA H 2.986 0.001 1 702 68 68 LEU HB2 H 1.588 0.001 1 703 68 68 LEU HB3 H 0.983 0.005 1 704 68 68 LEU HG H 0.967 0.001 1 705 68 68 LEU HD1 H 0.215 0.004 1 706 68 68 LEU HD2 H 0.215 0.004 1 707 68 68 LEU C C 176.652 0.001 1 708 68 68 LEU CA C 55.211 0.001 1 709 68 68 LEU CB C 41.188 0.001 1 710 68 68 LEU CG C 25.795 0.001 1 711 68 68 LEU CD1 C 21.682 0.001 1 712 68 68 LEU CD2 C 21.583 0.001 1 713 68 68 LEU N N 109.278 0.001 1 714 69 69 GLU H H 6.783 0.001 1 715 69 69 GLU HA H 3.860 0.002 1 716 69 69 GLU HB2 H 1.920 0.001 1 717 69 69 GLU HB3 H 1.607 0.001 1 718 69 69 GLU HG2 H 2.016 0.002 1 719 69 69 GLU HG3 H 2.075 0.001 1 720 69 69 GLU C C 176.033 0.001 1 721 69 69 GLU CA C 58.526 0.001 1 722 69 69 GLU CB C 29.549 0.001 1 723 69 69 GLU CG C 36.287 0.001 1 724 69 69 GLU N N 119.118 0.001 1 725 70 70 ASN H H 6.092 0.005 1 726 70 70 ASN HA H 4.131 0.001 1 727 70 70 ASN HB2 H 2.682 0.002 1 728 70 70 ASN HB3 H 2.682 0.002 1 729 70 70 ASN HD21 H 6.570 0.002 1 730 70 70 ASN HD22 H 7.660 0.002 1 731 70 70 ASN C C 172.247 0.001 1 732 70 70 ASN CA C 51.365 0.001 1 733 70 70 ASN CB C 36.797 0.001 1 734 70 70 ASN N N 105.553 0.001 1 735 70 70 ASN ND2 N 111.664 0.029 1 736 71 71 PRO HA H 3.517 0.001 1 737 71 71 PRO HB2 H 0.786 0.002 1 738 71 71 PRO HB3 H 0.277 0.002 1 739 71 71 PRO HG2 H 0.605 0.001 1 740 71 71 PRO HG3 H -0.006 0.001 1 741 71 71 PRO HD2 H 2.971 0.002 1 742 71 71 PRO HD3 H 2.674 0.003 1 743 71 71 PRO C C 176.414 0.001 1 744 71 71 PRO CA C 65.672 0.001 1 745 71 71 PRO CB C 29.935 0.001 1 746 71 71 PRO CG C 26.324 0.001 1 747 71 71 PRO CD C 48.776 0.001 1 748 72 72 LYS H H 7.457 0.001 1 749 72 72 LYS HA H 3.715 0.001 1 750 72 72 LYS HB2 H 1.507 0.001 1 751 72 72 LYS HB3 H 1.398 0.001 1 752 72 72 LYS HG2 H 1.158 0.003 1 753 72 72 LYS HG3 H 1.084 0.001 1 754 72 72 LYS HD2 H 1.383 0.001 1 755 72 72 LYS HD3 H 1.383 0.001 1 756 72 72 LYS HE2 H 2.701 0.001 1 757 72 72 LYS HE3 H 2.701 0.001 1 758 72 72 LYS C C 177.234 0.001 1 759 72 72 LYS CA C 57.046 0.001 1 760 72 72 LYS CB C 31.565 0.001 1 761 72 72 LYS CG C 24.417 0.001 1 762 72 72 LYS CD C 29.146 0.001 1 763 72 72 LYS CE C 41.563 0.001 1 764 72 72 LYS N N 113.454 0.001 1 765 73 73 LYS H H 6.855 0.001 1 766 73 73 LYS HA H 3.790 0.001 1 767 73 73 LYS HB2 H 1.461 0.001 1 768 73 73 LYS HB3 H 1.461 0.001 1 769 73 73 LYS HG2 H 1.199 0.003 1 770 73 73 LYS HG3 H 1.199 0.003 1 771 73 73 LYS HD2 H 1.515 0.001 1 772 73 73 LYS HD3 H 1.515 0.001 1 773 73 73 LYS HE2 H 2.713 0.001 1 774 73 73 LYS HE3 H 2.713 0.001 1 775 73 73 LYS C C 176.890 0.001 1 776 73 73 LYS CA C 57.407 0.001 1 777 73 73 LYS CB C 32.899 0.001 1 778 73 73 LYS CG C 24.651 0.001 1 779 73 73 LYS CD C 29.202 0.001 1 780 73 73 LYS CE C 41.769 0.001 1 781 73 73 LYS N N 118.522 0.001 1 782 74 74 TYR H H 7.219 0.001 1 783 74 74 TYR HA H 4.231 0.003 1 784 74 74 TYR HB2 H 3.113 0.001 1 785 74 74 TYR HB3 H 3.001 0.001 1 786 74 74 TYR HD1 H 7.105 0.001 1 787 74 74 TYR HD2 H 7.105 0.001 1 788 74 74 TYR HE1 H 6.507 0.001 1 789 74 74 TYR HE2 H 6.507 0.001 1 790 74 74 TYR C C 175.794 0.001 1 791 74 74 TYR CA C 60.721 0.001 1 792 74 74 TYR CB C 39.536 0.001 1 793 74 74 TYR N N 118.674 0.001 1 794 75 75 ILE H H 8.189 0.001 1 795 75 75 ILE HA H 4.067 0.001 1 796 75 75 ILE HB H 1.770 0.003 1 797 75 75 ILE HG12 H 0.627 0.004 1 798 75 75 ILE HG13 H 0.627 0.004 1 799 75 75 ILE HG2 H 0.603 0.001 1 800 75 75 ILE HD1 H 0.777 0.001 1 801 75 75 ILE C C 179.773 0.001 1 802 75 75 ILE CA C 58.474 0.001 1 803 75 75 ILE CB C 37.615 0.001 1 804 75 75 ILE CG1 C 27.194 0.001 1 805 75 75 ILE CG2 C 17.807 0.001 1 806 75 75 ILE CD1 C 12.517 0.001 1 807 75 75 ILE N N 114.346 0.001 1 808 76 76 PRO HA H 4.477 0.001 1 809 76 76 PRO HB2 H 2.110 0.001 1 810 76 76 PRO HB3 H 1.622 0.001 1 811 76 76 PRO HG2 H 1.846 0.001 1 812 76 76 PRO HG3 H 1.777 0.001 1 813 76 76 PRO HD2 H 3.330 0.001 1 814 76 76 PRO HD3 H 3.129 0.001 1 815 76 76 PRO C C 178.583 0.001 1 816 76 76 PRO CA C 64.021 0.001 1 817 76 76 PRO CB C 31.137 0.001 1 818 76 76 PRO CG C 27.154 0.001 1 819 76 76 PRO CD C 49.303 0.009 1 820 77 77 GLY H H 8.563 0.001 1 821 77 77 GLY HA2 H 3.721 0.001 1 822 77 77 GLY HA3 H 3.852 0.001 1 823 77 77 GLY C C 174.866 0.001 1 824 77 77 GLY CA C 44.314 0.001 1 825 77 77 GLY N N 108.831 0.001 1 826 78 78 THR H H 7.922 0.001 1 827 78 78 THR HA H 4.226 0.001 1 828 78 78 THR HB H 4.167 0.001 1 829 78 78 THR HG2 H 0.672 0.001 1 830 78 78 THR C C 173.114 0.001 1 831 78 78 THR CA C 61.759 0.001 1 832 78 78 THR CB C 67.910 0.061 1 833 78 78 THR CG2 C 18.913 0.001 1 834 78 78 THR N N 115.541 0.001 1 835 79 79 LYS HA H 4.381 0.001 1 836 79 79 LYS HB2 H 2.131 0.001 1 837 79 79 LYS HB3 H 2.072 0.001 1 838 79 79 LYS HG2 H 1.784 0.001 1 839 79 79 LYS HG3 H 1.605 0.001 1 840 79 79 LYS HD2 H 1.876 0.001 1 841 79 79 LYS HD3 H 1.792 0.001 1 842 79 79 LYS HE2 H 3.440 0.001 1 843 79 79 LYS HE3 H 3.233 0.001 1 844 79 79 LYS C C 175.845 0.001 1 845 79 79 LYS CA C 55.526 0.001 1 846 79 79 LYS CB C 32.303 0.001 1 847 79 79 LYS CG C 24.902 0.001 1 848 79 79 LYS CD C 29.109 0.001 1 849 79 79 LYS CE C 42.195 0.001 1 850 80 80 MET H H 7.384 0.001 1 851 80 80 MET HA H 2.934 0.001 1 852 80 80 MET HB2 H -0.261 0.001 1 853 80 80 MET HB3 H -2.814 0.001 1 854 80 80 MET HG2 H -2.050 0.001 1 855 80 80 MET HG3 H -3.750 0.001 1 856 80 80 MET HE H -3.429 0.001 1 857 80 80 MET C C 171.833 0.001 1 858 80 80 MET CA C 55.863 0.001 1 859 80 80 MET CB C 27.552 0.001 1 860 80 80 MET N N 123.515 0.001 1 861 81 81 ILE H H 7.856 0.003 1 862 81 81 ILE HA H 3.485 0.001 1 863 81 81 ILE HB H 1.961 0.001 1 864 81 81 ILE HG12 H 1.348 0.005 1 865 81 81 ILE HG13 H 1.118 0.001 1 866 81 81 ILE HG2 H 0.667 0.001 1 867 81 81 ILE HD1 H 0.618 0.001 1 868 81 81 ILE C C 173.220 0.001 1 869 81 81 ILE CA C 59.285 0.030 1 870 81 81 ILE CB C 34.612 0.001 1 871 81 81 ILE CG1 C 26.036 0.041 1 872 81 81 ILE CG2 C 16.961 0.001 1 873 81 81 ILE CD1 C 10.665 0.001 1 874 81 81 ILE N N 130.146 0.001 1 875 82 82 PHE H H 6.529 0.006 1 876 82 82 PHE HA H 4.327 0.001 1 877 82 82 PHE HB2 H 2.022 0.001 1 878 82 82 PHE HB3 H 0.423 0.001 1 879 82 82 PHE HD1 H 6.580 0.001 1 880 82 82 PHE HD2 H 6.580 0.001 1 881 82 82 PHE HE1 H 7.276 0.001 1 882 82 82 PHE HE2 H 7.276 0.001 1 883 82 82 PHE HZ H 7.106 0.001 1 884 82 82 PHE C C 174.333 0.001 1 885 82 82 PHE CA C 56.578 0.004 1 886 82 82 PHE CB C 40.644 0.001 1 887 82 82 PHE N N 123.143 0.001 1 888 83 83 VAL H H 7.739 0.003 1 889 83 83 VAL HA H 3.286 0.001 1 890 83 83 VAL HB H 1.673 0.003 1 891 83 83 VAL HG1 H 0.613 0.002 1 892 83 83 VAL HG2 H 0.613 0.002 1 893 83 83 VAL C C 174.444 0.001 1 894 83 83 VAL CA C 64.273 0.001 1 895 83 83 VAL CB C 31.352 0.001 1 896 83 83 VAL CG1 C 19.775 0.001 1 897 83 83 VAL CG2 C 19.675 0.001 1 898 83 83 VAL N N 125.079 0.001 1 899 84 84 GLY HA2 H 2.851 0.001 1 900 84 84 GLY HA3 H 4.194 0.001 1 901 84 84 GLY C C 172.113 0.001 1 902 84 84 GLY CA C 42.836 0.001 1 903 85 85 ILE H H 8.327 0.001 1 904 85 85 ILE HA H 4.136 0.001 1 905 85 85 ILE HB H 1.356 0.001 1 906 85 85 ILE HG12 H 1.616 0.001 1 907 85 85 ILE HG13 H 1.174 0.001 1 908 85 85 ILE HG2 H 0.933 0.002 1 909 85 85 ILE HD1 H 0.892 0.001 1 910 85 85 ILE C C 175.103 0.001 1 911 85 85 ILE CA C 59.390 0.001 1 912 85 85 ILE CB C 39.528 0.001 1 913 85 85 ILE CG1 C 26.889 0.001 1 914 85 85 ILE CG2 C 18.367 0.001 1 915 85 85 ILE CD1 C 14.053 0.001 1 916 85 85 ILE N N 120.758 0.001 1 917 86 86 LYS H H 8.518 0.001 1 918 86 86 LYS HA H 3.972 0.002 1 919 86 86 LYS HB2 H 1.699 0.001 1 920 86 86 LYS HB3 H 1.699 0.001 1 921 86 86 LYS HE2 H 2.831 0.001 1 922 86 86 LYS HE3 H 2.831 0.001 1 923 86 86 LYS C C 178.442 0.001 1 924 86 86 LYS CA C 58.619 0.001 1 925 86 86 LYS CB C 32.343 0.001 1 926 86 86 LYS CG C 24.348 0.001 1 927 86 86 LYS CD C 29.648 0.001 1 928 86 86 LYS CE C 41.883 0.001 1 929 86 86 LYS N N 127.466 0.001 1 930 87 87 LYS H H 8.368 0.001 1 931 87 87 LYS HA H 4.247 0.001 1 932 87 87 LYS HB2 H 1.789 0.001 1 933 87 87 LYS HB3 H 1.674 0.001 1 934 87 87 LYS HG2 H 1.539 0.002 1 935 87 87 LYS HG3 H 1.391 0.002 1 936 87 87 LYS HD2 H 1.641 0.001 1 937 87 87 LYS HD3 H 1.641 0.001 1 938 87 87 LYS HE2 H 2.913 0.001 1 939 87 87 LYS HE3 H 2.913 0.001 1 940 87 87 LYS C C 177.569 0.001 1 941 87 87 LYS CA C 56.865 0.001 1 942 87 87 LYS CB C 32.531 0.001 1 943 87 87 LYS CG C 25.344 0.001 1 944 87 87 LYS CD C 29.020 0.001 1 945 87 87 LYS CE C 41.848 0.001 1 946 87 87 LYS N N 120.309 0.001 1 947 88 88 LYS H H 9.151 0.004 1 948 88 88 LYS HA H 3.562 0.001 1 949 88 88 LYS HB2 H 1.781 0.001 1 950 88 88 LYS HB3 H 1.699 0.001 1 951 88 88 LYS HG2 H 1.321 0.001 1 952 88 88 LYS HG3 H 1.321 0.001 1 953 88 88 LYS HD2 H 1.538 0.001 1 954 88 88 LYS HD3 H 1.538 0.001 1 955 88 88 LYS HE2 H 2.857 0.001 1 956 88 88 LYS HE3 H 2.857 0.001 1 957 88 88 LYS C C 177.664 0.001 1 958 88 88 LYS CA C 60.314 0.001 1 959 88 88 LYS CB C 32.083 0.001 1 960 88 88 LYS CG C 24.802 0.001 1 961 88 88 LYS CD C 29.271 0.001 1 962 88 88 LYS CE C 41.650 0.001 1 963 88 88 LYS N N 129.999 0.001 1 964 89 89 GLU H H 9.462 0.009 1 965 89 89 GLU HA H 3.899 0.001 1 966 89 89 GLU HB2 H 1.920 0.002 1 967 89 89 GLU HB3 H 1.920 0.002 1 968 89 89 GLU HG2 H 2.320 0.001 1 969 89 89 GLU HG3 H 2.253 0.001 1 970 89 89 GLU C C 177.911 0.001 1 971 89 89 GLU CA C 59.760 0.001 1 972 89 89 GLU CB C 28.814 0.001 1 973 89 89 GLU CG C 36.428 0.001 1 974 89 89 GLU N N 117.925 0.001 1 975 90 90 GLU H H 6.347 0.005 1 976 90 90 GLU HA H 4.198 0.001 1 977 90 90 GLU HB2 H 1.999 0.002 1 978 90 90 GLU HB3 H 1.919 0.001 1 979 90 90 GLU HG2 H 2.316 0.001 1 980 90 90 GLU HG3 H 2.253 0.001 1 981 90 90 GLU C C 178.730 0.001 1 982 90 90 GLU CA C 58.277 0.001 1 983 90 90 GLU CB C 29.990 0.001 1 984 90 90 GLU CG C 36.943 0.001 1 985 90 90 GLU N N 116.437 0.001 1 986 91 91 ARG H H 7.423 0.001 1 987 91 91 ARG HA H 3.740 0.002 1 988 91 91 ARG HB2 H 2.083 0.002 1 989 91 91 ARG HB3 H 1.830 0.001 1 990 91 91 ARG HG2 H 1.706 0.001 1 991 91 91 ARG HG3 H 1.180 0.001 1 992 91 91 ARG HD2 H 3.266 0.001 1 993 91 91 ARG HD3 H 3.179 0.001 1 994 91 91 ARG HE H 6.206 0.001 1 995 91 91 ARG C C 177.430 0.001 1 996 91 91 ARG CA C 61.182 0.001 1 997 91 91 ARG CB C 31.106 0.001 1 998 91 91 ARG CG C 29.904 0.001 1 999 91 91 ARG CD C 43.817 0.043 1 1000 91 91 ARG N N 117.405 0.001 1 1001 92 92 ALA H H 8.668 0.001 1 1002 92 92 ALA HA H 3.970 0.001 1 1003 92 92 ALA HB H 1.426 0.002 1 1004 92 92 ALA C C 181.044 0.001 1 1005 92 92 ALA CA C 55.281 0.001 1 1006 92 92 ALA CB C 17.539 0.001 1 1007 92 92 ALA N N 120.161 0.001 1 1008 93 93 ASP H H 8.153 0.001 1 1009 93 93 ASP HA H 4.208 0.003 1 1010 93 93 ASP HB2 H 2.604 0.002 1 1011 93 93 ASP HB3 H 2.604 0.002 1 1012 93 93 ASP C C 177.634 0.001 1 1013 93 93 ASP CA C 58.147 0.001 1 1014 93 93 ASP CB C 39.552 0.001 1 1015 93 93 ASP N N 122.101 0.001 1 1016 94 94 LEU H H 8.183 0.001 1 1017 94 94 LEU HA H 4.205 0.002 1 1018 94 94 LEU HB2 H 2.250 0.002 1 1019 94 94 LEU HB3 H 1.746 0.002 1 1020 94 94 LEU HG H 1.415 0.002 1 1021 94 94 LEU HD1 H 1.001 0.001 1 1022 94 94 LEU HD2 H 1.001 0.001 1 1023 94 94 LEU C C 178.395 0.001 1 1024 94 94 LEU CA C 58.295 0.001 1 1025 94 94 LEU CB C 41.711 0.001 1 1026 94 94 LEU CG C 28.716 0.001 1 1027 94 94 LEU CD1 C 27.558 0.001 1 1028 94 94 LEU CD2 C 24.198 0.001 1 1029 94 94 LEU N N 121.208 0.001 1 1030 95 95 ILE H H 8.974 0.001 1 1031 95 95 ILE HA H 3.609 0.002 1 1032 95 95 ILE HB H 1.955 0.001 1 1033 95 95 ILE HG12 H 1.884 0.001 1 1034 95 95 ILE HG13 H 0.956 0.001 1 1035 95 95 ILE HG2 H 1.115 0.001 1 1036 95 95 ILE HD1 H 0.882 0.001 1 1037 95 95 ILE C C 176.351 0.001 1 1038 95 95 ILE CA C 66.222 0.001 1 1039 95 95 ILE CB C 37.668 0.001 1 1040 95 95 ILE CG1 C 31.889 0.001 1 1041 95 95 ILE CG2 C 17.883 0.001 1 1042 95 95 ILE CD1 C 14.288 0.001 1 1043 95 95 ILE N N 120.159 0.001 1 1044 96 96 ALA H H 7.974 0.002 1 1045 96 96 ALA HA H 4.026 0.002 1 1046 96 96 ALA HB H 1.314 0.002 1 1047 96 96 ALA C C 180.700 0.001 1 1048 96 96 ALA CA C 54.933 0.001 1 1049 96 96 ALA CB C 16.970 0.001 1 1050 96 96 ALA N N 123.001 0.001 1 1051 97 97 TYR H H 8.089 0.005 1 1052 97 97 TYR HA H 4.197 0.001 1 1053 97 97 TYR HB2 H 3.582 0.001 1 1054 97 97 TYR HB3 H 3.044 0.001 1 1055 97 97 TYR HD1 H 7.040 0.001 1 1056 97 97 TYR HD2 H 6.491 0.001 1 1057 97 97 TYR HE1 H 6.599 0.001 1 1058 97 97 TYR HE2 H 5.457 0.001 1 1059 97 97 TYR C C 176.278 0.001 1 1060 97 97 TYR CA C 61.456 0.001 1 1061 97 97 TYR CB C 36.943 0.001 1 1062 97 97 TYR N N 118.224 0.001 1 1063 98 98 LEU H H 8.982 0.002 1 1064 98 98 LEU HA H 3.334 0.001 1 1065 98 98 LEU HB2 H 2.216 0.001 1 1066 98 98 LEU HB3 H 1.264 0.002 1 1067 98 98 LEU HG H 2.106 0.001 1 1068 98 98 LEU HD1 H 1.019 0.001 1 1069 98 98 LEU HD2 H 0.544 0.001 1 1070 98 98 LEU C C 179.188 0.001 1 1071 98 98 LEU CA C 57.650 0.001 1 1072 98 98 LEU CB C 41.645 0.001 1 1073 98 98 LEU CG C 25.694 0.001 1 1074 98 98 LEU CD1 C 25.508 0.001 1 1075 98 98 LEU CD2 C 22.455 0.001 1 1076 98 98 LEU N N 119.118 0.001 1 1077 99 99 LYS H H 8.945 0.001 1 1078 99 99 LYS HA H 2.549 0.002 1 1079 99 99 LYS HB2 H 1.482 0.004 1 1080 99 99 LYS HB3 H 1.249 0.002 1 1081 99 99 LYS HG2 H 0.712 0.001 1 1082 99 99 LYS HG3 H 0.246 0.003 1 1083 99 99 LYS HD2 H 1.233 0.001 1 1084 99 99 LYS HD3 H 1.180 0.002 1 1085 99 99 LYS HE2 H 2.631 0.002 1 1086 99 99 LYS HE3 H 2.631 0.002 1 1087 99 99 LYS C C 176.653 0.001 1 1088 99 99 LYS CA C 59.190 0.001 1 1089 99 99 LYS CB C 31.869 0.001 1 1090 99 99 LYS CG C 24.548 0.001 1 1091 99 99 LYS CD C 29.179 0.001 1 1092 99 99 LYS CE C 41.722 0.001 1 1093 99 99 LYS N N 123.889 0.001 1 1094 100 100 LYS H H 6.724 0.006 1 1095 100 100 LYS HA H 3.976 0.002 1 1096 100 100 LYS HB2 H 1.673 0.001 1 1097 100 100 LYS HB3 H 1.642 0.002 1 1098 100 100 LYS HG2 H 1.261 0.001 1 1099 100 100 LYS HG3 H 1.119 0.001 1 1100 100 100 LYS HD2 H 1.606 0.002 1 1101 100 100 LYS HD3 H 1.606 0.002 1 1102 100 100 LYS HE2 H 2.885 0.003 1 1103 100 100 LYS HE3 H 2.885 0.003 1 1104 100 100 LYS C C 178.363 0.001 1 1105 100 100 LYS CA C 57.655 0.001 1 1106 100 100 LYS CB C 33.175 0.001 1 1107 100 100 LYS CG C 24.236 0.001 1 1108 100 100 LYS CD C 29.587 0.001 1 1109 100 100 LYS CE C 41.733 0.001 1 1110 100 100 LYS N N 116.726 0.001 1 1111 101 101 ALA H H 8.539 0.002 1 1112 101 101 ALA HA H 3.795 0.001 1 1113 101 101 ALA HB H 0.460 0.003 1 1114 101 101 ALA C C 179.576 0.001 1 1115 101 101 ALA CA C 54.401 0.001 1 1116 101 101 ALA CB C 18.353 0.001 1 1117 101 101 ALA N N 119.416 0.001 1 1118 102 102 THR H H 7.810 0.004 1 1119 102 102 THR HA H 4.157 0.001 1 1120 102 102 THR HB H 4.625 0.001 1 1121 102 102 THR HG2 H 0.896 0.002 1 1122 102 102 THR C C 172.872 0.001 1 1123 102 102 THR CA C 61.954 0.001 1 1124 102 102 THR CB C 69.403 0.001 1 1125 102 102 THR CG2 C 21.945 0.001 1 1126 102 102 THR N N 101.974 0.001 1 1127 103 103 ASN H H 6.968 0.007 1 1128 103 103 ASN HA H 4.767 0.001 1 1129 103 103 ASN HB2 H 2.714 0.002 1 1130 103 103 ASN HB3 H 2.387 0.002 1 1131 103 103 ASN HD21 H 6.404 0.002 1 1132 103 103 ASN HD22 H 7.807 0.001 1 1133 103 103 ASN C C 173.663 0.001 1 1134 103 103 ASN CA C 52.469 0.001 1 1135 103 103 ASN CB C 41.376 0.001 1 1136 103 103 ASN N N 118.372 0.001 1 1137 103 103 ASN ND2 N 114.098 0.001 1 1138 104 104 GLU H H 7.157 0.008 1 1139 104 104 GLU HA H 4.135 0.001 1 1140 104 104 GLU HB2 H 1.886 0.001 1 1141 104 104 GLU HB3 H 1.810 0.001 1 1142 104 104 GLU HG2 H 2.169 0.002 1 1143 104 104 GLU HG3 H 2.169 0.002 1 1144 104 104 GLU C C 180.562 0.001 1 1145 104 104 GLU CA C 57.673 0.001 1 1146 104 104 GLU CB C 30.937 0.001 1 1147 104 104 GLU CG C 35.972 0.001 1 1148 104 104 GLU N N 124.633 0.001 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H COSY' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D 1H-13C NOESY aliphatic' 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 'PROTOPORPHYRIN IX CONTAINING FE' _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 1 105 1 HEM HA71 H 4.062 0.001 1 2 105 1 HEM HA72 H 3.311 0.001 1 3 105 1 HEM HAM H 9.167 0.001 1 4 105 1 HEM HB63 H 3.680 0.001 1 5 105 1 HEM HB64 H 2.580 0.001 1 6 105 1 HEM HB73 H 2.346 0.001 1 7 105 1 HEM HB74 H 3.001 0.001 1 8 105 1 HEM HBM H 9.530 0.008 1 9 105 1 HEM HDM H 8.884 0.001 1 10 105 1 HEM HGM H 9.571 0.001 1 11 105 1 HEM HT2A H 5.109 0.001 1 12 105 1 HEM HT4A H 6.272 0.001 1 13 105 1 HEM HA6 H 4.389 0.001 1 14 105 1 HEM HM1 H 3.403 0.001 1 15 105 1 HEM HM3 H 3.735 0.001 1 16 105 1 HEM HM5 H 3.342 0.001 1 17 105 1 HEM HM8 H 2.057 0.001 1 18 105 1 HEM HT2 H 1.380 0.001 1 19 105 1 HEM HT4 H 2.461 0.001 1 stop_ save_