data_17144 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N backbone, side-chain, and heme chemical shift assignments for the oxidized form of the monoheme c-type cytochrome ApcA isolated from the acidophilic metal-reducing bacterium Acidiphilium cryptum ; _BMRB_accession_number 17144 _BMRB_flat_file_name bmr17144.str _Entry_type original _Submission_date 2010-08-24 _Accession_date 2010-08-24 _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 Cort John R. . 2 Swenson Michael W. . 3 Magnuson Timothy S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 547 "13C chemical shifts" 419 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2011-01-18 update BMRB 'update entry citation' 2010-10-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17146 'reduced forms of ApcA' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N backbone, side-chain, and heme chemical shift assignments for oxidized and reduced forms of the monoheme c-type cytochrome ApcA isolated from the acidophilic metal-reducing bacterium Acidiphilium cryptum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21197590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Swenson Michael W. . 3 Magnuson Timothy S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 92 _Year 2011 _Details . loop_ _Keyword c-type cytochrome heme paramagnetic stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ApcA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ApcA $ApcA heme $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'electron transport' stop_ _Database_query_date . _Details 'c-type cytochrome, heme covalently linked to polypeptide via thioether bonds' save_ ######################## # Monomeric polymers # ######################## save_ApcA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ApcA _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'electron transport' stop_ _Details 'Cysteines are in thioether bonds to the heme' ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; ANVAHGKALFQAQCAACHSV SPGQNGIGPSLAGVYGAKAA ATPGFQFSPALKKSGIVWNA STLDKFLANPQADVPGTKMP YMGMANATDRADVVAYLQTL GK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASN 3 VAL 4 ALA 5 HIS 6 GLY 7 LYS 8 ALA 9 LEU 10 PHE 11 GLN 12 ALA 13 GLN 14 CYS 15 ALA 16 ALA 17 CYS 18 HIS 19 SER 20 VAL 21 SER 22 PRO 23 GLY 24 GLN 25 ASN 26 GLY 27 ILE 28 GLY 29 PRO 30 SER 31 LEU 32 ALA 33 GLY 34 VAL 35 TYR 36 GLY 37 ALA 38 LYS 39 ALA 40 ALA 41 ALA 42 THR 43 PRO 44 GLY 45 PHE 46 GLN 47 PHE 48 SER 49 PRO 50 ALA 51 LEU 52 LYS 53 LYS 54 SER 55 GLY 56 ILE 57 VAL 58 TRP 59 ASN 60 ALA 61 SER 62 THR 63 LEU 64 ASP 65 LYS 66 PHE 67 LEU 68 ALA 69 ASN 70 PRO 71 GLN 72 ALA 73 ASP 74 VAL 75 PRO 76 GLY 77 THR 78 LYS 79 MET 80 PRO 81 TYR 82 MET 83 GLY 84 MET 85 ALA 86 ASN 87 ALA 88 THR 89 ASP 90 ARG 91 ALA 92 ASP 93 VAL 94 VAL 95 ALA 96 TYR 97 LEU 98 GLN 99 THR 100 LEU 101 GLY 102 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17146 ApcA 100.00 102 100.00 100.00 1.13e-66 DBJ BAJ81692 "cytochrome c [Acidiphilium multivorum AIU301]" 100.00 123 100.00 100.00 4.70e-67 DBJ GAN75771 "cytochrome c [Acidiphilium multivorum AIU301]" 100.00 123 100.00 100.00 4.70e-67 GB ABQ31298 "cytochrome c, class I [Acidiphilium cryptum JF-5]" 100.00 123 100.00 100.00 4.70e-67 GB EGO93894 "Cytochrome c, class I [Acidiphilium sp. PM]" 100.00 123 100.00 100.00 4.70e-67 GB KDM67854 "cytochrome c2 [Acidiphilium sp. JA12-A1]" 100.00 123 100.00 100.00 4.70e-67 REF WP_007424422 "MULTISPECIES: cytochrome C [Acidiphilium]" 100.00 123 100.00 100.00 4.70e-67 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:29:58 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1A C1A C . 0 . ? C1B C1B C . 0 . ? C1C C1C C . 0 . ? C1D C1D C . 0 . ? C2A C2A C . 0 . ? C2B C2B C . 0 . ? C2C C2C C . 0 . ? C2D C2D C . 0 . ? C3A C3A C . 0 . ? C3B C3B C . 0 . ? C3C C3C C . 0 . ? C3D C3D C . 0 . ? C4A C4A C . 0 . ? C4B C4B C . 0 . ? C4C C4C C . 0 . ? C4D C4D C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CGA CGA C . 0 . ? CGD CGD C . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? CMA CMA C . 0 . ? CMB CMB C . 0 . ? CMC CMC C . 0 . ? CMD CMD C . 0 . ? FE FE FE . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HAB HAB H . 0 . ? HAC HAC H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 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 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? O1A O1A O . 0 . ? O1D O1D O . 0 . ? O2A O2A O . 0 . ? O2D O2D O . 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 ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? DOUB C3C C4C ? ? SING C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING ND C1D ? ? DOUB ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $ApcA a-proteobacteria 524 Bacteria . Acidiphilium cryptum JF-5 Acry_2099 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 $ApcA 'purified from the natural source' . Acidiphilium cryptum JF-5 . 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 $ApcA 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 25 mM 'natural abundance' 'sodium chloride' 100 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 $ApcA 0.5 mM 'natural abundance' 'sodium acetate' 25 mM 'natural abundance' 'sodium chloride' 100 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 $ApcA 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 25 mM 'natural abundance' 'sodium chloride' 100 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 $ApcA 0.5 mM '[7%-biosynthetically directed 13C; 50%-U-15N]' 'sodium acetate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . 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 Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_4D_1H-13C_HMQC-NOESY-HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C HMQC-NOESY-HMQC' _Sample_label $sample_3 save_ save_2D_HBCBCGCDHD-ARO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD-ARO' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE-ARO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE-ARO' _Sample_label $sample_1 save_ save_3D_CBCA(COCA)HA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(COCA)HA' _Sample_label $sample_2 save_ save_3D_HNCO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 125 . mM pH 5.0 . pH pressure 1 . atm temperature 293 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D DQF-COSY' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNHA' '3D C(CO)NH' '4D 1H-13C HMQC-NOESY-HMQC' '2D HBCBCGCDHD-ARO' '2D HBCBCGCDCEHE-ARO' '3D CBCA(COCA)HA' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ApcA _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 ALA HA H 4.05 0.02 1 2 1 1 ALA HB H 1.34 0.02 1 3 1 1 ALA C C 172.4 0.2 1 4 1 1 ALA CA C 51.8 0.2 1 5 1 1 ALA CB C 19.1 0.2 1 6 2 2 ASN H H 8.68 0.02 1 7 2 2 ASN HA H 4.79 0.02 1 8 2 2 ASN HB2 H 2.49 0.02 2 9 2 2 ASN HB3 H 2.95 0.02 2 10 2 2 ASN HD21 H 6.87 0.02 2 11 2 2 ASN HD22 H 7.67 0.02 2 12 2 2 ASN C C 174.8 0.2 1 13 2 2 ASN CA C 51.9 0.2 1 14 2 2 ASN CB C 39.4 0.2 1 15 2 2 ASN CG C 177.3 0.2 1 16 2 2 ASN N N 120.3 0.2 1 17 2 2 ASN ND2 N 112.7 0.2 1 18 3 3 VAL H H 8.59 0.02 1 19 3 3 VAL HA H 3.34 0.02 1 20 3 3 VAL HB H 1.94 0.02 1 21 3 3 VAL HG1 H 0.93 0.02 1 22 3 3 VAL HG2 H 0.84 0.02 1 23 3 3 VAL C C 176.8 0.2 1 24 3 3 VAL CA C 66.8 0.2 1 25 3 3 VAL CB C 31.8 0.2 1 26 3 3 VAL CG1 C 21.7 0.2 1 27 3 3 VAL CG2 C 23.0 0.2 1 28 3 3 VAL N N 125.7 0.2 1 29 4 4 ALA H H 8.16 0.02 1 30 4 4 ALA HA H 3.99 0.02 1 31 4 4 ALA HB H 1.40 0.02 1 32 4 4 ALA C C 181.2 0.2 1 33 4 4 ALA CA C 55.2 0.2 1 34 4 4 ALA CB C 17.6 0.2 1 35 4 4 ALA N N 122.9 0.2 1 36 5 5 HIS H H 8.00 0.02 1 37 5 5 HIS HA H 4.38 0.02 1 38 5 5 HIS HB2 H 2.94 0.02 2 39 5 5 HIS HB3 H 3.07 0.02 2 40 5 5 HIS HD2 H 7.31 0.02 1 41 5 5 HIS HE1 H 8.67 0.02 1 42 5 5 HIS C C 176.8 0.2 1 43 5 5 HIS CA C 57.8 0.2 1 44 5 5 HIS CB C 27.9 0.2 1 45 5 5 HIS CD2 C 120.0 0.2 1 46 5 5 HIS CE1 C 135.4 0.2 1 47 5 5 HIS N N 119.2 0.2 1 48 6 6 GLY H H 8.20 0.02 1 49 6 6 GLY HA2 H 2.95 0.02 2 50 6 6 GLY HA3 H 3.61 0.02 2 51 6 6 GLY C C 174.1 0.2 1 52 6 6 GLY CA C 46.4 0.2 1 53 6 6 GLY N N 107.5 0.2 1 54 7 7 LYS H H 8.25 0.02 1 55 7 7 LYS HA H 2.41 0.02 1 56 7 7 LYS HB2 H 0.97 0.02 2 57 7 7 LYS HB3 H 1.54 0.02 2 58 7 7 LYS HD2 H 1.45 0.02 2 59 7 7 LYS HD3 H 1.50 0.02 2 60 7 7 LYS HE2 H 2.87 0.02 2 61 7 7 LYS HE3 H 2.89 0.02 2 62 7 7 LYS HG2 H 0.94 0.02 2 63 7 7 LYS HG3 H 0.66 0.02 2 64 7 7 LYS C C 177.7 0.2 1 65 7 7 LYS CA C 59.2 0.2 1 66 7 7 LYS CB C 32.2 0.2 1 67 7 7 LYS CD C 29.6 0.2 1 68 7 7 LYS CE C 42.3 0.2 1 69 7 7 LYS CG C 24.6 0.2 1 70 7 7 LYS N N 123.1 0.2 1 71 8 8 ALA H H 7.32 0.02 1 72 8 8 ALA HA H 3.98 0.02 1 73 8 8 ALA HB H 1.36 0.02 1 74 8 8 ALA C C 181.9 0.2 1 75 8 8 ALA CA C 55.1 0.2 1 76 8 8 ALA CB C 17.6 0.2 1 77 8 8 ALA N N 122.3 0.2 1 78 9 9 LEU H H 8.13 0.02 1 79 9 9 LEU HA H 3.66 0.02 1 80 9 9 LEU HB2 H 0.35 0.02 2 81 9 9 LEU HB3 H 1.41 0.02 2 82 9 9 LEU HD1 H 0.19 0.02 1 83 9 9 LEU HD2 H 0.42 0.02 1 84 9 9 LEU HG H 0.77 0.02 1 85 9 9 LEU C C 178.1 0.2 1 86 9 9 LEU CA C 57.2 0.2 1 87 9 9 LEU CB C 42.8 0.2 1 88 9 9 LEU CD1 C 27.0 0.2 1 89 9 9 LEU CD2 C 22.2 0.2 1 90 9 9 LEU CG C 26.2 0.2 1 91 9 9 LEU N N 120.4 0.2 1 92 10 10 PHE H H 8.31 0.02 1 93 10 10 PHE HA H 3.31 0.02 1 94 10 10 PHE HB2 H 2.43 0.02 2 95 10 10 PHE HB3 H 3.08 0.02 2 96 10 10 PHE C C 178.9 0.2 1 97 10 10 PHE CA C 61.2 0.2 1 98 10 10 PHE CB C 39.8 0.2 1 99 10 10 PHE N N 120.5 0.2 1 100 11 11 GLN H H 8.72 0.02 1 101 11 11 GLN HA H 4.15 0.02 1 102 11 11 GLN HB2 H 2.15 0.02 2 103 11 11 GLN HB3 H 2.24 0.02 2 104 11 11 GLN HE21 H 7.10 0.02 2 105 11 11 GLN HE22 H 7.55 0.02 2 106 11 11 GLN HG2 H 2.59 0.02 2 107 11 11 GLN HG3 H 2.67 0.02 2 108 11 11 GLN C C 177.3 0.2 1 109 11 11 GLN CA C 58.8 0.2 1 110 11 11 GLN CB C 28.0 0.2 1 111 11 11 GLN CD C 180.0 0.2 1 112 11 11 GLN CG C 34.3 0.2 1 113 11 11 GLN N N 120.7 0.2 1 114 11 11 GLN NE2 N 111.8 0.2 1 115 12 12 ALA H H 7.35 0.02 1 116 12 12 ALA HA H 4.31 0.02 1 117 12 12 ALA HB H 1.43 0.02 1 118 12 12 ALA C C 179.7 0.2 1 119 12 12 ALA CA C 54.2 0.2 1 120 12 12 ALA CB C 19.8 0.2 1 121 12 12 ALA N N 118.6 0.2 1 122 13 13 GLN H H 8.18 0.02 1 123 13 13 GLN HA H 4.30 0.02 1 124 13 13 GLN HB2 H 1.09 0.02 2 125 13 13 GLN HB3 H 1.46 0.02 2 126 13 13 GLN HE21 H 6.88 0.02 2 127 13 13 GLN HE22 H 7.25 0.02 2 128 13 13 GLN HG2 H 1.94 0.02 2 129 13 13 GLN HG3 H 2.01 0.02 2 130 13 13 GLN C C 176.5 0.2 1 131 13 13 GLN CA C 56.6 0.2 1 132 13 13 GLN CB C 30.9 0.2 1 133 13 13 GLN CD C 178.9 0.2 1 134 13 13 GLN CG C 33.9 0.2 1 135 13 13 GLN N N 111.6 0.2 1 136 13 13 GLN NE2 N 114.0 0.2 1 137 14 14 CYS H H 7.99 0.02 1 138 14 14 CYS HA H 4.21 0.02 1 139 14 14 CYS HB2 H 0.53 0.02 2 140 14 14 CYS HB3 H 1.02 0.02 2 141 14 14 CYS C C 177.9 0.2 1 142 14 14 CYS CA C 54.6 0.2 1 143 14 14 CYS CB C 35.4 0.2 1 144 14 14 CYS N N 115.7 0.2 1 145 15 15 ALA H H 7.73 0.02 1 146 15 15 ALA HA H 5.89 0.02 1 147 15 15 ALA HB H 2.16 0.02 1 148 15 15 ALA C C 178.6 0.2 1 149 15 15 ALA CA C 55.3 0.2 1 150 15 15 ALA CB C 20.3 0.2 1 151 15 15 ALA N N 122.2 0.2 1 152 16 16 ALA H H 9.37 0.02 1 153 16 16 ALA HA H 4.81 0.02 1 154 16 16 ALA HB H 1.96 0.02 1 155 16 16 ALA C C 180.2 0.2 1 156 16 16 ALA CA C 55.5 0.2 1 157 16 16 ALA CB C 18.8 0.2 1 158 16 16 ALA N N 120.0 0.2 1 159 17 17 CYS H H 9.48 0.02 1 160 17 17 CYS HA H 6.60 0.02 1 161 17 17 CYS HB2 H 3.56 0.02 2 162 17 17 CYS HB3 H 9.24 0.02 2 163 17 17 CYS C C 176.1 0.2 1 164 17 17 CYS CA C 59.5 0.2 1 165 17 17 CYS CB C 36.8 0.2 1 166 17 17 CYS N N 111.5 0.2 1 167 18 18 HIS H H 11.23 0.02 1 168 18 18 HIS HA H 8.97 0.02 1 169 18 18 HIS HB2 H 8.18 0.02 2 170 18 18 HIS HB3 H 17.20 0.02 2 171 18 18 HIS C C 176.2 0.2 1 172 18 18 HIS CA C 77.9 0.2 1 173 18 18 HIS CB C 22.2 0.2 1 174 18 18 HIS N N 118.0 0.2 1 175 19 19 SER H H 10.49 0.02 1 176 19 19 SER HA H 5.82 0.02 1 177 19 19 SER HB2 H 4.77 0.02 2 178 19 19 SER HB3 H 4.82 0.02 2 179 19 19 SER C C 176.1 0.2 1 180 19 19 SER CA C 57.8 0.2 1 181 19 19 SER CB C 64.8 0.2 1 182 19 19 SER N N 120.3 0.2 1 183 20 20 VAL H H 8.91 0.02 1 184 20 20 VAL HA H 4.87 0.02 1 185 20 20 VAL HB H 2.59 0.02 1 186 20 20 VAL HG1 H 1.06 0.02 1 187 20 20 VAL HG2 H 1.07 0.02 1 188 20 20 VAL C C 175.6 0.2 1 189 20 20 VAL CA C 61.5 0.2 1 190 20 20 VAL CB C 31.0 0.2 1 191 20 20 VAL CG1 C 17.6 0.2 1 192 20 20 VAL CG2 C 23.1 0.2 1 193 20 20 VAL N N 116.7 0.2 1 194 21 21 SER H H 9.27 0.02 1 195 21 21 SER HA H 5.04 0.02 1 196 21 21 SER HB2 H 3.90 0.02 2 197 21 21 SER HB3 H 4.07 0.02 2 198 21 21 SER C C 174.8 0.2 1 199 21 21 SER CA C 56.7 0.2 1 200 21 21 SER CB C 63.0 0.2 1 201 21 21 SER N N 120.2 0.2 1 202 22 22 PRO HA H 4.37 0.02 1 203 22 22 PRO HB2 H 2.03 0.02 2 204 22 22 PRO HB3 H 2.31 0.02 2 205 22 22 PRO HD2 H 3.91 0.02 2 206 22 22 PRO HD3 H 4.08 0.02 2 207 22 22 PRO HG2 H 2.04 0.02 2 208 22 22 PRO HG3 H 2.25 0.02 2 209 22 22 PRO C C 177.9 0.2 1 210 22 22 PRO CA C 64.0 0.2 1 211 22 22 PRO CB C 31.8 0.2 1 212 22 22 PRO CD C 51.4 0.2 1 213 22 22 PRO CG C 27.7 0.2 1 214 23 23 GLY H H 9.43 0.02 1 215 23 23 GLY HA2 H 3.91 0.02 2 216 23 23 GLY HA3 H 4.17 0.02 2 217 23 23 GLY C C 173.6 0.2 1 218 23 23 GLY CA C 45.7 0.2 1 219 23 23 GLY N N 111.5 0.2 1 220 24 24 GLN H H 7.22 0.02 1 221 24 24 GLN HA H 4.73 0.02 1 222 24 24 GLN HB2 H 2.26 0.02 2 223 24 24 GLN HB3 H 2.55 0.02 2 224 24 24 GLN HE21 H 7.15 0.02 2 225 24 24 GLN HE22 H 7.81 0.02 2 226 24 24 GLN HG2 H 2.51 0.02 2 227 24 24 GLN HG3 H 2.57 0.02 2 228 24 24 GLN C C 174.0 0.2 1 229 24 24 GLN CA C 55.0 0.2 1 230 24 24 GLN CB C 27.8 0.2 1 231 24 24 GLN CD C 180.5 0.2 1 232 24 24 GLN CG C 33.7 0.2 1 233 24 24 GLN N N 118.7 0.2 1 234 24 24 GLN NE2 N 113.5 0.2 1 235 25 25 ASN H H 8.83 0.02 1 236 25 25 ASN HA H 5.11 0.02 1 237 25 25 ASN HB2 H 2.61 0.02 2 238 25 25 ASN HB3 H 2.88 0.02 2 239 25 25 ASN HD21 H 6.49 0.02 2 240 25 25 ASN HD22 H 7.60 0.02 2 241 25 25 ASN C C 174.4 0.2 1 242 25 25 ASN CA C 53.1 0.2 1 243 25 25 ASN CB C 41.2 0.2 1 244 25 25 ASN CG C 174.3 0.2 1 245 25 25 ASN N N 126.0 0.2 1 246 25 25 ASN ND2 N 113.0 0.2 1 247 26 26 GLY H H 7.95 0.02 1 248 26 26 GLY HA2 H 3.96 0.02 2 249 26 26 GLY HA3 H 4.46 0.02 2 250 26 26 GLY C C 173.9 0.2 1 251 26 26 GLY CA C 45.7 0.2 1 252 26 26 GLY N N 111.6 0.2 1 253 27 27 ILE H H 9.50 0.02 1 254 27 27 ILE HA H 3.28 0.02 1 255 27 27 ILE HB H 1.72 0.02 1 256 27 27 ILE HD1 H 1.01 0.02 1 257 27 27 ILE HG12 H 1.11 0.02 2 258 27 27 ILE HG13 H 1.75 0.02 2 259 27 27 ILE HG2 H 0.22 0.02 1 260 27 27 ILE C C 175.6 0.2 1 261 27 27 ILE CA C 64.7 0.2 1 262 27 27 ILE CB C 38.6 0.2 1 263 27 27 ILE CD1 C 13.1 0.2 1 264 27 27 ILE CG1 C 28.5 0.2 1 265 27 27 ILE CG2 C 17.1 0.2 1 266 27 27 ILE N N 131.6 0.2 1 267 28 28 GLY H H 7.98 0.02 1 268 28 28 GLY HA2 H 0.60 0.02 2 269 28 28 GLY HA3 H 1.19 0.02 2 270 28 28 GLY CA C 40.3 0.2 1 271 28 28 GLY N N 100.7 0.2 1 272 29 29 PRO HA H 4.28 0.02 1 273 29 29 PRO HB2 H 0.26 0.02 2 274 29 29 PRO HB3 H 2.10 0.02 2 275 29 29 PRO HD2 H -1.41 0.02 2 276 29 29 PRO HD3 H -3.13 0.02 2 277 29 29 PRO HG2 H -0.54 0.02 2 278 29 29 PRO HG3 H 0.27 0.02 2 279 29 29 PRO C C 177.2 0.2 1 280 29 29 PRO CA C 60.5 0.2 1 281 29 29 PRO CB C 30.8 0.2 1 282 29 29 PRO CD C 46.0 0.2 1 283 29 29 PRO CG C 25.1 0.2 1 284 30 30 SER H H 8.60 0.02 1 285 30 30 SER HA H 5.71 0.02 1 286 30 30 SER HB2 H 3.86 0.02 2 287 30 30 SER HB3 H 4.53 0.02 2 288 30 30 SER C C 177.4 0.2 1 289 30 30 SER CA C 59.5 0.2 1 290 30 30 SER CB C 63.2 0.2 1 291 30 30 SER N N 116.2 0.2 1 292 31 31 LEU H H 9.53 0.02 1 293 31 31 LEU HA H 4.97 0.02 1 294 31 31 LEU HB2 H 1.75 0.02 2 295 31 31 LEU HB3 H 1.93 0.02 2 296 31 31 LEU HD1 H 0.63 0.02 1 297 31 31 LEU HD2 H -0.28 0.02 1 298 31 31 LEU HG H 4.35 0.02 1 299 31 31 LEU C C 175.3 0.2 1 300 31 31 LEU CA C 53.5 0.2 1 301 31 31 LEU CB C 42.0 0.2 1 302 31 31 LEU CD1 C 20.6 0.2 1 303 31 31 LEU CD2 C 25.6 0.2 1 304 31 31 LEU CG C 27.6 0.2 1 305 31 31 LEU N N 125.5 0.2 1 306 32 32 ALA H H 8.11 0.02 1 307 32 32 ALA HA H 3.91 0.02 1 308 32 32 ALA HB H 1.32 0.02 1 309 32 32 ALA C C 179.4 0.2 1 310 32 32 ALA CA C 54.2 0.2 1 311 32 32 ALA CB C 17.4 0.2 1 312 32 32 ALA N N 122.7 0.2 1 313 33 33 GLY H H 7.86 0.02 1 314 33 33 GLY HA2 H 3.78 0.02 2 315 33 33 GLY HA3 H 3.85 0.02 2 316 33 33 GLY C C 174.1 0.2 1 317 33 33 GLY CA C 46.6 0.2 1 318 33 33 GLY N N 112.2 0.2 1 319 34 34 VAL H H 7.35 0.02 1 320 34 34 VAL HA H 3.90 0.02 1 321 34 34 VAL HB H 1.87 0.02 1 322 34 34 VAL HG1 H 0.47 0.02 1 323 34 34 VAL HG2 H 0.55 0.02 1 324 34 34 VAL C C 174.5 0.2 1 325 34 34 VAL CA C 63.6 0.2 1 326 34 34 VAL CB C 31.0 0.2 1 327 34 34 VAL CG1 C 20.6 0.2 1 328 34 34 VAL CG2 C 23.3 0.2 1 329 34 34 VAL N N 118.9 0.2 1 330 35 35 TYR H H 8.38 0.02 1 331 35 35 TYR HA H 3.51 0.02 1 332 35 35 TYR HB2 H 2.00 0.02 2 333 35 35 TYR HB3 H 3.05 0.02 2 334 35 35 TYR HD1 H 6.58 0.02 3 335 35 35 TYR HE1 H 6.51 0.02 3 336 35 35 TYR C C 176.0 0.2 1 337 35 35 TYR CA C 61.4 0.2 1 338 35 35 TYR CB C 38.6 0.2 1 339 35 35 TYR CD1 C 132.8 0.2 3 340 35 35 TYR CE1 C 118.1 0.2 3 341 35 35 TYR N N 121.8 0.2 1 342 36 36 GLY H H 8.27 0.02 1 343 36 36 GLY HA2 H 3.45 0.02 2 344 36 36 GLY HA3 H 4.21 0.02 2 345 36 36 GLY C C 173.3 0.2 1 346 36 36 GLY CA C 44.8 0.2 1 347 36 36 GLY N N 120.1 0.2 1 348 37 37 ALA H H 8.11 0.02 1 349 37 37 ALA HA H 4.34 0.02 1 350 37 37 ALA HB H 1.54 0.02 1 351 37 37 ALA C C 177.2 0.2 1 352 37 37 ALA CA C 51.3 0.2 1 353 37 37 ALA CB C 20.6 0.2 1 354 37 37 ALA N N 124.4 0.2 1 355 38 38 LYS H H 8.07 0.02 1 356 38 38 LYS HA H 4.08 0.02 1 357 38 38 LYS HB2 H 1.47 0.02 2 358 38 38 LYS HB3 H 1.64 0.02 2 359 38 38 LYS HD2 H 1.55 0.02 2 360 38 38 LYS HD3 H 1.60 0.02 2 361 38 38 LYS HE2 H 2.88 0.02 2 362 38 38 LYS HE3 H 2.91 0.02 2 363 38 38 LYS HG2 H 1.33 0.02 2 364 38 38 LYS HG3 H 1.44 0.02 2 365 38 38 LYS C C 175.7 0.2 1 366 38 38 LYS CA C 56.6 0.2 1 367 38 38 LYS CB C 32.9 0.2 1 368 38 38 LYS CD C 29.1 0.2 1 369 38 38 LYS CE C 42.0 0.2 1 370 38 38 LYS CG C 25.1 0.2 1 371 38 38 LYS N N 119.1 0.2 1 372 39 39 ALA H H 7.99 0.02 1 373 39 39 ALA HA H 4.28 0.02 1 374 39 39 ALA HB H 0.76 0.02 1 375 39 39 ALA C C 177.9 0.2 1 376 39 39 ALA CA C 52.1 0.2 1 377 39 39 ALA CB C 18.9 0.2 1 378 39 39 ALA N N 122.9 0.2 1 379 40 40 ALA H H 9.84 0.02 1 380 40 40 ALA HA H 0.67 0.02 1 381 40 40 ALA HB H 0.56 0.02 1 382 40 40 ALA C C 175.5 0.2 1 383 40 40 ALA CA C 50.6 0.2 1 384 40 40 ALA CB C 17.1 0.2 1 385 40 40 ALA N N 120.9 0.2 1 386 41 41 ALA H H 8.73 0.02 1 387 41 41 ALA HA H 4.32 0.02 1 388 41 41 ALA HB H 1.21 0.02 1 389 41 41 ALA C C 178.6 0.2 1 390 41 41 ALA CA C 51.9 0.2 1 391 41 41 ALA CB C 20.5 0.2 1 392 41 41 ALA N N 120.0 0.2 1 393 42 42 THR H H 7.16 0.02 1 394 42 42 THR HA H 4.38 0.02 1 395 42 42 THR HB H 3.99 0.02 1 396 42 42 THR HG2 H 1.47 0.02 1 397 42 42 THR C C 172.9 0.2 1 398 42 42 THR CA C 61.7 0.2 1 399 42 42 THR CB C 70.1 0.2 1 400 42 42 THR CG2 C 22.4 0.2 1 401 42 42 THR N N 119.3 0.2 1 402 43 43 PRO HA H 4.41 0.02 1 403 43 43 PRO HB2 H 1.91 0.02 2 404 43 43 PRO HB3 H 2.34 0.02 2 405 43 43 PRO HD2 H 3.81 0.02 2 406 43 43 PRO HD3 H 4.22 0.02 2 407 43 43 PRO HG2 H 2.02 0.02 2 408 43 43 PRO HG3 H 2.14 0.02 2 409 43 43 PRO C C 177.9 0.2 1 410 43 43 PRO CA C 63.5 0.2 1 411 43 43 PRO CB C 32.2 0.2 1 412 43 43 PRO CD C 51.9 0.2 1 413 43 43 PRO CG C 27.6 0.2 1 414 44 44 GLY H H 8.64 0.02 1 415 44 44 GLY HA2 H 3.53 0.02 2 416 44 44 GLY HA3 H 4.02 0.02 2 417 44 44 GLY C C 172.7 0.2 1 418 44 44 GLY CA C 45.6 0.2 1 419 44 44 GLY N N 109.2 0.2 1 420 45 45 PHE H H 6.94 0.02 1 421 45 45 PHE HA H 3.90 0.02 1 422 45 45 PHE HB2 H 1.87 0.02 2 423 45 45 PHE HB3 H 1.94 0.02 2 424 45 45 PHE C C 172.7 0.2 1 425 45 45 PHE CA C 56.6 0.2 1 426 45 45 PHE CB C 41.1 0.2 1 427 45 45 PHE N N 118.8 0.2 1 428 46 46 GLN H H 6.73 0.02 1 429 46 46 GLN HA H 3.90 0.02 1 430 46 46 GLN HB2 H 1.07 0.02 2 431 46 46 GLN HB3 H 1.26 0.02 2 432 46 46 GLN HE21 H 6.58 0.02 2 433 46 46 GLN HE22 H 7.17 0.02 2 434 46 46 GLN HG2 H 1.75 0.02 2 435 46 46 GLN HG3 H 1.83 0.02 2 436 46 46 GLN C C 172.4 0.2 1 437 46 46 GLN CA C 53.5 0.2 1 438 46 46 GLN CB C 26.5 0.2 1 439 46 46 GLN CD C 180.3 0.2 1 440 46 46 GLN CG C 33.1 0.2 1 441 46 46 GLN N N 126.5 0.2 1 442 46 46 GLN NE2 N 112.6 0.2 1 443 47 47 PHE H H 7.75 0.02 1 444 47 47 PHE HA H 3.98 0.02 1 445 47 47 PHE HB2 H 2.47 0.02 2 446 47 47 PHE HB3 H 2.92 0.02 2 447 47 47 PHE C C 176.1 0.2 1 448 47 47 PHE CA C 58.6 0.2 1 449 47 47 PHE CB C 41.5 0.2 1 450 47 47 PHE N N 124.5 0.2 1 451 48 48 SER H H 10.34 0.02 1 452 48 48 SER HA H 4.30 0.02 1 453 48 48 SER HB2 H 3.75 0.02 2 454 48 48 SER HB3 H 4.33 0.02 2 455 48 48 SER HG H 8.34 0.02 1 456 48 48 SER C C 173.0 0.2 1 457 48 48 SER CA C 56.9 0.2 1 458 48 48 SER CB C 61.9 0.2 1 459 48 48 SER N N 119.7 0.2 1 460 49 49 PRO HA H 4.16 0.02 1 461 49 49 PRO HB2 H 1.89 0.02 2 462 49 49 PRO HB3 H 2.30 0.02 2 463 49 49 PRO HD2 H 3.72 0.02 2 464 49 49 PRO HD3 H 3.89 0.02 2 465 49 49 PRO HG2 H 1.97 0.02 2 466 49 49 PRO HG3 H 2.11 0.02 2 467 49 49 PRO C C 179.0 0.2 1 468 49 49 PRO CA C 64.8 0.2 1 469 49 49 PRO CB C 31.6 0.2 1 470 49 49 PRO CD C 50.2 0.2 1 471 49 49 PRO CG C 27.7 0.2 1 472 50 50 ALA H H 7.77 0.02 1 473 50 50 ALA HA H 4.04 0.02 1 474 50 50 ALA HB H 1.46 0.02 1 475 50 50 ALA C C 180.5 0.2 1 476 50 50 ALA CA C 54.9 0.2 1 477 50 50 ALA CB C 19.5 0.2 1 478 50 50 ALA N N 116.6 0.2 1 479 51 51 LEU H H 8.62 0.02 1 480 51 51 LEU HA H 4.32 0.02 1 481 51 51 LEU HB2 H 1.78 0.02 2 482 51 51 LEU HB3 H 1.93 0.02 2 483 51 51 LEU HD1 H 1.46 0.02 1 484 51 51 LEU HD2 H 1.66 0.02 1 485 51 51 LEU HG H 1.82 0.02 1 486 51 51 LEU C C 180.7 0.2 1 487 51 51 LEU CA C 57.8 0.2 1 488 51 51 LEU CB C 41.9 0.2 1 489 51 51 LEU CD1 C 26.4 0.2 1 490 51 51 LEU CD2 C 24.4 0.2 1 491 51 51 LEU CG C 27.6 0.2 1 492 51 51 LEU N N 119.5 0.2 1 493 52 52 LYS H H 8.29 0.02 1 494 52 52 LYS HA H 3.69 0.02 1 495 52 52 LYS HB2 H 1.77 0.02 2 496 52 52 LYS HB3 H 1.84 0.02 2 497 52 52 LYS HD2 H 1.54 0.02 2 498 52 52 LYS HD3 H 1.67 0.02 2 499 52 52 LYS HE2 H 2.88 0.02 2 500 52 52 LYS HE3 H 2.92 0.02 2 501 52 52 LYS HG2 H 1.37 0.02 2 502 52 52 LYS HG3 H 1.49 0.02 2 503 52 52 LYS C C 178.6 0.2 1 504 52 52 LYS CA C 59.9 0.2 1 505 52 52 LYS CB C 32.3 0.2 1 506 52 52 LYS CD C 29.1 0.2 1 507 52 52 LYS CE C 41.7 0.2 1 508 52 52 LYS CG C 25.1 0.2 1 509 52 52 LYS N N 120.1 0.2 1 510 53 53 LYS H H 7.86 0.02 1 511 53 53 LYS HA H 4.40 0.02 1 512 53 53 LYS HB2 H 1.85 0.02 2 513 53 53 LYS HB3 H 1.93 0.02 2 514 53 53 LYS HD2 H 1.60 0.02 2 515 53 53 LYS HD3 H 1.65 0.02 2 516 53 53 LYS HE2 H 2.93 0.02 2 517 53 53 LYS HE3 H 2.95 0.02 2 518 53 53 LYS HG2 H 1.50 0.02 2 519 53 53 LYS HG3 H 1.59 0.02 2 520 53 53 LYS C C 177.4 0.2 1 521 53 53 LYS CA C 56.2 0.2 1 522 53 53 LYS CB C 32.4 0.2 1 523 53 53 LYS CD C 29.1 0.2 1 524 53 53 LYS CE C 42.0 0.2 1 525 53 53 LYS CG C 24.6 0.2 1 526 53 53 LYS N N 115.8 0.2 1 527 54 54 SER H H 7.41 0.02 1 528 54 54 SER HA H 4.09 0.02 1 529 54 54 SER HB2 H 4.00 0.02 2 530 54 54 SER HB3 H 4.41 0.02 2 531 54 54 SER C C 175.8 0.2 1 532 54 54 SER CA C 61.8 0.2 1 533 54 54 SER CB C 63.4 0.2 1 534 54 54 SER N N 116.1 0.2 1 535 55 55 GLY H H 8.31 0.02 1 536 55 55 GLY HA2 H 3.66 0.02 2 537 55 55 GLY HA3 H 3.94 0.02 2 538 55 55 GLY C C 174.1 0.2 1 539 55 55 GLY CA C 46.0 0.2 1 540 55 55 GLY N N 111.5 0.2 1 541 56 56 ILE H H 7.11 0.02 1 542 56 56 ILE HA H 3.45 0.02 1 543 56 56 ILE HB H 0.80 0.02 1 544 56 56 ILE HD1 H 0.87 0.02 1 545 56 56 ILE HG12 H 0.85 0.02 2 546 56 56 ILE HG13 H 1.32 0.02 2 547 56 56 ILE HG2 H -0.55 0.02 1 548 56 56 ILE C C 175.4 0.2 1 549 56 56 ILE CA C 62.8 0.2 1 550 56 56 ILE CB C 40.1 0.2 1 551 56 56 ILE CD1 C 13.5 0.2 1 552 56 56 ILE CG1 C 29.9 0.2 1 553 56 56 ILE CG2 C 15.5 0.2 1 554 56 56 ILE N N 121.3 0.2 1 555 57 57 VAL H H 7.75 0.02 1 556 57 57 VAL HA H 3.97 0.02 1 557 57 57 VAL HB H 1.64 0.02 1 558 57 57 VAL HG1 H 0.50 0.02 1 559 57 57 VAL HG2 H 0.72 0.02 1 560 57 57 VAL C C 176.5 0.2 1 561 57 57 VAL CA C 61.0 0.2 1 562 57 57 VAL CB C 33.1 0.2 1 563 57 57 VAL CG1 C 20.4 0.2 1 564 57 57 VAL CG2 C 21.4 0.2 1 565 57 57 VAL N N 127.5 0.2 1 566 58 58 TRP H H 8.77 0.02 1 567 58 58 TRP HA H 4.86 0.02 1 568 58 58 TRP HB2 H 2.42 0.02 2 569 58 58 TRP HB3 H 3.66 0.02 2 570 58 58 TRP HD1 H 6.79 0.02 1 571 58 58 TRP HE1 H 10.46 0.02 1 572 58 58 TRP HE3 H 7.51 0.02 1 573 58 58 TRP HH2 H 6.68 0.02 1 574 58 58 TRP HZ2 H 7.71 0.02 1 575 58 58 TRP HZ3 H 7.23 0.02 1 576 58 58 TRP C C 174.6 0.2 1 577 58 58 TRP CA C 56.1 0.2 1 578 58 58 TRP CB C 29.6 0.2 1 579 58 58 TRP CD1 C 128.1 0.2 1 580 58 58 TRP CE3 C 121.6 0.2 1 581 58 58 TRP CH2 C 124.3 0.2 1 582 58 58 TRP CZ2 C 114.5 0.2 1 583 58 58 TRP CZ3 C 121.6 0.2 1 584 58 58 TRP N N 129.0 0.2 1 585 58 58 TRP NE1 N 128.8 0.2 1 586 59 59 ASN H H 8.44 0.02 1 587 59 59 ASN HA H 3.71 0.02 1 588 59 59 ASN HB2 H 2.73 0.02 2 589 59 59 ASN HB3 H 3.01 0.02 2 590 59 59 ASN HD21 H 6.93 0.02 2 591 59 59 ASN HD22 H 7.34 0.02 2 592 59 59 ASN C C 174.6 0.2 1 593 59 59 ASN CA C 51.4 0.2 1 594 59 59 ASN CB C 38.9 0.2 1 595 59 59 ASN CG C 175.5 0.2 1 596 59 59 ASN N N 123.2 0.2 1 597 59 59 ASN ND2 N 112.8 0.2 1 598 60 60 ALA H H 8.20 0.02 1 599 60 60 ALA HA H 3.96 0.02 1 600 60 60 ALA HB H 1.48 0.02 1 601 60 60 ALA C C 179.3 0.2 1 602 60 60 ALA CA C 56.7 0.2 1 603 60 60 ALA CB C 17.9 0.2 1 604 60 60 ALA N N 119.8 0.2 1 605 61 61 SER H H 8.04 0.02 1 606 61 61 SER HA H 4.41 0.02 1 607 61 61 SER HB2 H 4.00 0.02 2 608 61 61 SER HB3 H 4.03 0.02 2 609 61 61 SER C C 177.8 0.2 1 610 61 61 SER CA C 61.1 0.2 1 611 61 61 SER CB C 63.1 0.2 1 612 61 61 SER N N 111.4 0.2 1 613 62 62 THR H H 8.89 0.02 1 614 62 62 THR HA H 4.32 0.02 1 615 62 62 THR HB H 4.54 0.02 1 616 62 62 THR HG2 H 1.52 0.02 1 617 62 62 THR C C 180.4 0.2 1 618 62 62 THR CA C 64.7 0.2 1 619 62 62 THR CB C 68.3 0.2 1 620 62 62 THR CG2 C 23.1 0.2 1 621 62 62 THR N N 114.0 0.2 1 622 63 63 LEU H H 9.18 0.02 1 623 63 63 LEU HA H 4.25 0.02 1 624 63 63 LEU HB2 H 0.57 0.02 2 625 63 63 LEU HB3 H 1.90 0.02 2 626 63 63 LEU HD1 H 0.35 0.02 1 627 63 63 LEU HD2 H -0.36 0.02 1 628 63 63 LEU HG H 1.77 0.02 1 629 63 63 LEU C C 177.7 0.2 1 630 63 63 LEU CA C 58.2 0.2 1 631 63 63 LEU CB C 42.9 0.2 1 632 63 63 LEU CD1 C 25.9 0.2 1 633 63 63 LEU CD2 C 23.4 0.2 1 634 63 63 LEU CG C 27.7 0.2 1 635 63 63 LEU N N 123.4 0.2 1 636 64 64 ASP H H 7.33 0.02 1 637 64 64 ASP HA H 3.78 0.02 1 638 64 64 ASP HB2 H 2.85 0.02 2 639 64 64 ASP HB3 H 2.89 0.02 2 640 64 64 ASP C C 176.8 0.2 1 641 64 64 ASP CA C 59.1 0.2 1 642 64 64 ASP CB C 42.9 0.2 1 643 64 64 ASP N N 118.5 0.2 1 644 65 65 LYS H H 7.39 0.02 1 645 65 65 LYS HA H 4.13 0.02 1 646 65 65 LYS HB2 H 2.08 0.02 2 647 65 65 LYS HB3 H 2.11 0.02 2 648 65 65 LYS HD2 H 1.86 0.02 2 649 65 65 LYS HD3 H 1.88 0.02 2 650 65 65 LYS HE2 H 3.15 0.02 2 651 65 65 LYS HE3 H 3.17 0.02 2 652 65 65 LYS HG2 H 1.62 0.02 2 653 65 65 LYS HG3 H 1.76 0.02 2 654 65 65 LYS C C 179.3 0.2 1 655 65 65 LYS CA C 59.2 0.2 1 656 65 65 LYS CB C 33.3 0.2 1 657 65 65 LYS CD C 29.3 0.2 1 658 65 65 LYS CE C 42.2 0.2 1 659 65 65 LYS CG C 25.4 0.2 1 660 65 65 LYS N N 114.9 0.2 1 661 66 66 PHE H H 8.12 0.02 1 662 66 66 PHE HA H 5.32 0.02 1 663 66 66 PHE HB2 H 3.45 0.02 2 664 66 66 PHE HB3 H 4.37 0.02 2 665 66 66 PHE C C 176.9 0.2 1 666 66 66 PHE CA C 62.1 0.2 1 667 66 66 PHE CB C 42.2 0.2 1 668 66 66 PHE N N 119.7 0.2 1 669 67 67 LEU H H 8.34 0.02 1 670 67 67 LEU HA H 3.54 0.02 1 671 67 67 LEU HB2 H 0.28 0.02 2 672 67 67 LEU HB3 H 1.24 0.02 2 673 67 67 LEU HD1 H -0.81 0.02 1 674 67 67 LEU HD2 H -2.36 0.02 1 675 67 67 LEU HG H 0.91 0.02 1 676 67 67 LEU C C 178.2 0.2 1 677 67 67 LEU CA C 56.3 0.2 1 678 67 67 LEU CB C 40.4 0.2 1 679 67 67 LEU CD1 C 24.1 0.2 1 680 67 67 LEU CD2 C 20.7 0.2 1 681 67 67 LEU CG C 25.8 0.2 1 682 67 67 LEU N N 112.4 0.2 1 683 68 68 ALA H H 7.79 0.02 1 684 68 68 ALA HA H 4.06 0.02 1 685 68 68 ALA HB H 1.40 0.02 1 686 68 68 ALA C C 178.5 0.2 1 687 68 68 ALA CA C 55.2 0.2 1 688 68 68 ALA CB C 17.8 0.2 1 689 68 68 ALA N N 120.1 0.2 1 690 69 69 ASN H H 6.85 0.02 1 691 69 69 ASN HA H 4.99 0.02 1 692 69 69 ASN HB2 H 3.33 0.02 2 693 69 69 ASN HB3 H 3.39 0.02 2 694 69 69 ASN HD21 H 7.06 0.02 2 695 69 69 ASN HD22 H 7.91 0.02 2 696 69 69 ASN C C 172.9 0.2 1 697 69 69 ASN CA C 52.9 0.2 1 698 69 69 ASN CB C 37.3 0.2 1 699 69 69 ASN CG C 178.4 0.2 1 700 69 69 ASN N N 104.9 0.2 1 701 69 69 ASN ND2 N 112.9 0.2 1 702 70 70 PRO HA H 5.84 0.02 1 703 70 70 PRO HB2 H 5.63 0.02 2 704 70 70 PRO HB3 H 4.62 0.02 2 705 70 70 PRO HD2 H 4.48 0.02 2 706 70 70 PRO HD3 H 4.77 0.02 2 707 70 70 PRO HG2 H 4.38 0.02 2 708 70 70 PRO HG3 H 4.92 0.02 2 709 70 70 PRO C C 178.6 0.2 1 710 70 70 PRO CA C 68.5 0.2 1 711 70 70 PRO CB C 34.5 0.2 1 712 70 70 PRO CD C 50.8 0.2 1 713 70 70 PRO CG C 29.0 0.2 1 714 71 71 GLN H H 9.11 0.02 1 715 71 71 GLN HA H 4.83 0.02 1 716 71 71 GLN HB2 H 2.59 0.02 2 717 71 71 GLN HB3 H 2.72 0.02 2 718 71 71 GLN HE21 H 7.52 0.02 2 719 71 71 GLN HE22 H 8.33 0.02 2 720 71 71 GLN HG2 H 2.97 0.02 2 721 71 71 GLN HG3 H 3.17 0.02 2 722 71 71 GLN C C 178.1 0.2 1 723 71 71 GLN CA C 58.2 0.2 1 724 71 71 GLN CB C 28.8 0.2 1 725 71 71 GLN CD C 180.7 0.2 1 726 71 71 GLN CG C 34.7 0.2 1 727 71 71 GLN N N 114.4 0.2 1 728 71 71 GLN NE2 N 113.8 0.2 1 729 72 72 ALA H H 7.84 0.02 1 730 72 72 ALA HA H 4.50 0.02 1 731 72 72 ALA HB H 1.62 0.02 1 732 72 72 ALA C C 179.4 0.2 1 733 72 72 ALA CA C 53.5 0.2 1 734 72 72 ALA CB C 19.0 0.2 1 735 72 72 ALA N N 118.8 0.2 1 736 73 73 ASP H H 8.47 0.02 1 737 73 73 ASP HA H 4.97 0.02 1 738 73 73 ASP HB2 H 4.00 0.02 2 739 73 73 ASP HB3 H 3.63 0.02 2 740 73 73 ASP C C 176.3 0.2 1 741 73 73 ASP CA C 56.2 0.2 1 742 73 73 ASP CB C 41.1 0.2 1 743 73 73 ASP N N 115.9 0.2 1 744 74 74 VAL H H 9.38 0.02 1 745 74 74 VAL HA H 4.65 0.02 1 746 74 74 VAL HB H 3.32 0.02 1 747 74 74 VAL HG1 H 1.22 0.02 1 748 74 74 VAL HG2 H 1.74 0.02 1 749 74 74 VAL C C 170.3 0.2 1 750 74 74 VAL CA C 59.4 0.2 1 751 74 74 VAL CB C 33.3 0.2 1 752 74 74 VAL CG1 C 22.4 0.2 1 753 74 74 VAL CG2 C 21.3 0.2 1 754 74 74 VAL N N 117.4 0.2 1 755 75 75 PRO HA H 5.03 0.02 1 756 75 75 PRO HB2 H 2.05 0.02 2 757 75 75 PRO HB3 H 2.53 0.02 2 758 75 75 PRO HD2 H 3.69 0.02 2 759 75 75 PRO HD3 H 3.82 0.02 2 760 75 75 PRO HG2 H 2.29 0.02 2 761 75 75 PRO HG3 H 2.32 0.02 2 762 75 75 PRO C C 179.2 0.2 1 763 75 75 PRO CA C 64.5 0.2 1 764 75 75 PRO CB C 31.4 0.2 1 765 75 75 PRO CD C 49.8 0.2 1 766 75 75 PRO CG C 27.7 0.2 1 767 76 76 GLY H H 9.42 0.02 1 768 76 76 GLY HA2 H 3.90 0.02 2 769 76 76 GLY HA3 H 4.53 0.02 2 770 76 76 GLY C C 176.6 0.2 1 771 76 76 GLY CA C 45.0 0.2 1 772 76 76 GLY N N 112.7 0.2 1 773 77 77 THR H H 9.12 0.02 1 774 77 77 THR HA H 4.94 0.02 1 775 77 77 THR HB H 5.57 0.02 1 776 77 77 THR HG2 H 2.86 0.02 1 777 77 77 THR C C 173.8 0.2 1 778 77 77 THR CA C 62.4 0.2 1 779 77 77 THR CB C 70.2 0.2 1 780 77 77 THR CG2 C 21.5 0.2 1 781 77 77 THR N N 117.2 0.2 1 782 78 78 LYS H H 7.93 0.02 1 783 78 78 LYS HA H 4.33 0.02 1 784 78 78 LYS HB2 H 1.03 0.02 2 785 78 78 LYS HB3 H 1.20 0.02 2 786 78 78 LYS HD2 H 0.96 0.02 2 787 78 78 LYS HD3 H 1.02 0.02 2 788 78 78 LYS HE2 H 2.15 0.02 2 789 78 78 LYS HE3 H 2.30 0.02 2 790 78 78 LYS HG2 H 0.27 0.02 2 791 78 78 LYS HG3 H 0.82 0.02 2 792 78 78 LYS C C 173.6 0.2 1 793 78 78 LYS CA C 54.6 0.2 1 794 78 78 LYS CB C 32.0 0.2 1 795 78 78 LYS CD C 28.7 0.2 1 796 78 78 LYS CE C 41.4 0.2 1 797 78 78 LYS CG C 23.8 0.2 1 798 78 78 LYS N N 123.6 0.2 1 799 79 79 MET H H 8.25 0.02 1 800 79 79 MET HA H 0.14 0.02 1 801 79 79 MET HB2 H 10.38 0.02 2 802 79 79 MET HG2 H 0.29 0.02 2 803 79 79 MET HG3 H 1.57 0.02 2 804 79 79 MET C C 171.7 0.2 1 805 79 79 MET CA C 65.5 0.2 1 806 79 79 MET CB C 5.3 0.2 1 807 79 79 MET CG C 67.1 0.2 1 808 79 79 MET N N 122.0 0.2 1 809 80 80 PRO HA H 4.99 0.02 1 810 80 80 PRO HB2 H 1.75 0.02 2 811 80 80 PRO HB3 H 2.06 0.02 2 812 80 80 PRO HD2 H 0.93 0.02 2 813 80 80 PRO HD3 H 2.52 0.02 2 814 80 80 PRO HG2 H 1.29 0.02 2 815 80 80 PRO HG3 H 1.42 0.02 2 816 80 80 PRO C C 174.1 0.2 1 817 80 80 PRO CA C 62.5 0.2 1 818 80 80 PRO CB C 28.1 0.2 1 819 80 80 PRO CD C 50.8 0.2 1 820 80 80 PRO CG C 26.0 0.2 1 821 81 81 TYR H H 8.10 0.02 1 822 81 81 TYR HA H 4.70 0.02 1 823 81 81 TYR HB2 H 2.69 0.02 2 824 81 81 TYR HB3 H 4.25 0.02 2 825 81 81 TYR HD1 H 6.62 0.02 3 826 81 81 TYR HE1 H 5.98 0.02 3 827 81 81 TYR C C 175.5 0.2 1 828 81 81 TYR CA C 57.8 0.2 1 829 81 81 TYR CB C 42.8 0.2 1 830 81 81 TYR CD1 C 131.4 0.2 3 831 81 81 TYR CE1 C 117.4 0.2 3 832 81 81 TYR N N 123.9 0.2 1 833 82 82 MET H H 8.78 0.02 1 834 82 82 MET HA H 4.52 0.02 1 835 82 82 MET HB2 H 1.97 0.02 2 836 82 82 MET HB3 H 2.04 0.02 2 837 82 82 MET HE H 2.08 0.02 1 838 82 82 MET HG2 H 2.52 0.02 2 839 82 82 MET HG3 H 2.66 0.02 2 840 82 82 MET C C 176.1 0.2 1 841 82 82 MET CA C 57.7 0.2 1 842 82 82 MET CB C 32.1 0.2 1 843 82 82 MET CE C 16.8 0.2 1 844 82 82 MET CG C 32.0 0.2 1 845 82 82 MET N N 127.0 0.2 1 846 83 83 GLY H H 5.31 0.02 1 847 83 83 GLY HA2 H 3.48 0.02 2 848 83 83 GLY HA3 H 4.61 0.02 2 849 83 83 GLY C C 171.1 0.2 1 850 83 83 GLY CA C 43.8 0.2 1 851 83 83 GLY N N 103.5 0.2 1 852 84 84 MET H H 8.27 0.02 1 853 84 84 MET HA H 4.19 0.02 1 854 84 84 MET HB2 H 1.22 0.02 2 855 84 84 MET HB3 H 1.73 0.02 2 856 84 84 MET HE H 1.08 0.02 1 857 84 84 MET HG2 H 1.90 0.02 2 858 84 84 MET HG3 H 2.07 0.02 2 859 84 84 MET C C 174.6 0.2 1 860 84 84 MET CA C 54.2 0.2 1 861 84 84 MET CB C 34.3 0.2 1 862 84 84 MET CE C 16.4 0.2 1 863 84 84 MET CG C 31.4 0.2 1 864 84 84 MET N N 124.6 0.2 1 865 85 85 ALA H H 8.38 0.02 1 866 85 85 ALA HA H 4.07 0.02 1 867 85 85 ALA HB H 1.31 0.02 1 868 85 85 ALA C C 177.8 0.2 1 869 85 85 ALA CA C 54.6 0.2 1 870 85 85 ALA CB C 19.4 0.2 1 871 85 85 ALA N N 128.5 0.2 1 872 86 86 ASN H H 8.17 0.02 1 873 86 86 ASN HA H 4.62 0.02 1 874 86 86 ASN HB2 H 2.56 0.02 2 875 86 86 ASN HB3 H 2.74 0.02 2 876 86 86 ASN HD21 H 6.91 0.02 2 877 86 86 ASN HD22 H 7.50 0.02 2 878 86 86 ASN C C 175.6 0.2 1 879 86 86 ASN CA C 53.1 0.2 1 880 86 86 ASN CB C 39.1 0.2 1 881 86 86 ASN CG C 176.1 0.2 1 882 86 86 ASN N N 116.6 0.2 1 883 86 86 ASN ND2 N 113.4 0.2 1 884 87 87 ALA H H 9.02 0.02 1 885 87 87 ALA HA H 3.69 0.02 1 886 87 87 ALA HB H 1.42 0.02 1 887 87 87 ALA C C 180.1 0.2 1 888 87 87 ALA CA C 55.5 0.2 1 889 87 87 ALA CB C 19.0 0.2 1 890 87 87 ALA N N 130.2 0.2 1 891 88 88 THR H H 8.11 0.02 1 892 88 88 THR HA H 3.83 0.02 1 893 88 88 THR HB H 4.20 0.02 1 894 88 88 THR HG2 H 1.13 0.02 1 895 88 88 THR C C 175.6 0.2 1 896 88 88 THR CA C 65.8 0.2 1 897 88 88 THR CB C 67.8 0.2 1 898 88 88 THR CG2 C 22.2 0.2 1 899 88 88 THR N N 115.8 0.2 1 900 89 89 ASP H H 7.29 0.02 1 901 89 89 ASP HA H 3.89 0.02 1 902 89 89 ASP HB2 H 2.53 0.02 2 903 89 89 ASP HB3 H 2.64 0.02 2 904 89 89 ASP C C 177.2 0.2 1 905 89 89 ASP CA C 57.3 0.2 1 906 89 89 ASP CB C 39.2 0.2 1 907 89 89 ASP N N 123.3 0.2 1 908 90 90 ARG H H 7.56 0.02 1 909 90 90 ARG HA H 3.41 0.02 1 910 90 90 ARG HB2 H 1.30 0.02 2 911 90 90 ARG HB3 H 1.70 0.02 2 912 90 90 ARG HD2 H 3.11 0.02 2 913 90 90 ARG HD3 H 3.27 0.02 2 914 90 90 ARG HE H 8.15 0.02 1 915 90 90 ARG HG2 H 0.77 0.02 2 916 90 90 ARG HG3 H 1.47 0.02 2 917 90 90 ARG HH11 H 6.83 0.02 1 918 90 90 ARG C C 177.6 0.2 1 919 90 90 ARG CA C 60.3 0.2 1 920 90 90 ARG CB C 31.3 0.2 1 921 90 90 ARG CD C 43.2 0.2 1 922 90 90 ARG CG C 28.5 0.2 1 923 90 90 ARG CZ C 158.8 0.2 1 924 90 90 ARG N N 116.9 0.2 1 925 90 90 ARG NE N 83.3 0.2 1 926 90 90 ARG NH1 N 70.5 0.2 1 927 91 91 ALA H H 7.70 0.02 1 928 91 91 ALA HA H 3.72 0.02 1 929 91 91 ALA HB H 1.36 0.02 1 930 91 91 ALA C C 180.7 0.2 1 931 91 91 ALA CA C 54.8 0.2 1 932 91 91 ALA CB C 17.5 0.2 1 933 91 91 ALA N N 120.4 0.2 1 934 92 92 ASP H H 7.89 0.02 1 935 92 92 ASP HA H 4.12 0.02 1 936 92 92 ASP HB2 H 2.45 0.02 2 937 92 92 ASP HB3 H 2.62 0.02 2 938 92 92 ASP C C 177.9 0.2 1 939 92 92 ASP CA C 57.5 0.2 1 940 92 92 ASP CB C 38.9 0.2 1 941 92 92 ASP N N 121.1 0.2 1 942 93 93 VAL H H 7.98 0.02 1 943 93 93 VAL HA H 3.07 0.02 1 944 93 93 VAL HB H 1.34 0.02 1 945 93 93 VAL HG1 H -0.34 0.02 1 946 93 93 VAL HG2 H 0.34 0.02 1 947 93 93 VAL C C 177.4 0.2 1 948 93 93 VAL CA C 66.9 0.2 1 949 93 93 VAL CB C 30.5 0.2 1 950 93 93 VAL CG1 C 21.3 0.2 1 951 93 93 VAL CG2 C 24.5 0.2 1 952 93 93 VAL N N 121.6 0.2 1 953 94 94 VAL H H 8.34 0.02 1 954 94 94 VAL HA H 2.74 0.02 1 955 94 94 VAL HB H 1.90 0.02 1 956 94 94 VAL HG1 H 0.78 0.02 1 957 94 94 VAL HG2 H 0.54 0.02 1 958 94 94 VAL C C 176.4 0.2 1 959 94 94 VAL CA C 67.8 0.2 1 960 94 94 VAL CB C 30.9 0.2 1 961 94 94 VAL CG1 C 21.7 0.2 1 962 94 94 VAL CG2 C 24.0 0.2 1 963 94 94 VAL N N 121.1 0.2 1 964 95 95 ALA H H 7.68 0.02 1 965 95 95 ALA HA H 3.87 0.02 1 966 95 95 ALA HB H 1.21 0.02 1 967 95 95 ALA C C 180.5 0.2 1 968 95 95 ALA CA C 54.5 0.2 1 969 95 95 ALA CB C 18.0 0.2 1 970 95 95 ALA N N 120.8 0.2 1 971 96 96 TYR H H 7.70 0.02 1 972 96 96 TYR HA H 4.15 0.02 1 973 96 96 TYR HB2 H 2.65 0.02 2 974 96 96 TYR HB3 H 2.99 0.02 2 975 96 96 TYR C C 178.4 0.2 1 976 96 96 TYR CA C 60.6 0.2 1 977 96 96 TYR CB C 37.0 0.2 1 978 96 96 TYR N N 117.8 0.2 1 979 97 97 LEU H H 8.45 0.02 1 980 97 97 LEU HA H 3.16 0.02 1 981 97 97 LEU HB2 H 0.61 0.02 2 982 97 97 LEU HB3 H 1.60 0.02 2 983 97 97 LEU HD1 H -0.57 0.02 1 984 97 97 LEU HD2 H -0.27 0.02 1 985 97 97 LEU HG H 1.27 0.02 1 986 97 97 LEU C C 178.7 0.2 1 987 97 97 LEU CA C 57.3 0.2 1 988 97 97 LEU CB C 39.8 0.2 1 989 97 97 LEU CD1 C 25.2 0.2 1 990 97 97 LEU CD2 C 22.4 0.2 1 991 97 97 LEU CG C 25.5 0.2 1 992 97 97 LEU N N 121.4 0.2 1 993 98 98 GLN H H 7.66 0.02 1 994 98 98 GLN HA H 3.10 0.02 1 995 98 98 GLN HB2 H 1.41 0.02 2 996 98 98 GLN HB3 H 1.63 0.02 2 997 98 98 GLN HE21 H 6.38 0.02 2 998 98 98 GLN HE22 H 6.53 0.02 2 999 98 98 GLN HG2 H 1.06 0.02 2 1000 98 98 GLN HG3 H 1.27 0.02 2 1001 98 98 GLN C C 176.3 0.2 1 1002 98 98 GLN CA C 58.2 0.2 1 1003 98 98 GLN CB C 28.2 0.2 1 1004 98 98 GLN CD C 179.3 0.2 1 1005 98 98 GLN CG C 33.4 0.2 1 1006 98 98 GLN N N 117.4 0.2 1 1007 98 98 GLN NE2 N 109.3 0.2 1 1008 99 99 THR H H 7.30 0.02 1 1009 99 99 THR HA H 4.13 0.02 1 1010 99 99 THR HB H 4.25 0.02 1 1011 99 99 THR HG2 H 1.25 0.02 1 1012 99 99 THR C C 174.9 0.2 1 1013 99 99 THR CA C 62.4 0.2 1 1014 99 99 THR CB C 69.9 0.2 1 1015 99 99 THR CG2 C 21.5 0.2 1 1016 99 99 THR N N 107.5 0.2 1 1017 100 100 LEU H H 6.79 0.02 1 1018 100 100 LEU HA H 4.25 0.02 1 1019 100 100 LEU HB2 H 1.38 0.02 2 1020 100 100 LEU HB3 H 1.91 0.02 2 1021 100 100 LEU HD1 H 0.25 0.02 1 1022 100 100 LEU HD2 H 0.30 0.02 1 1023 100 100 LEU HG H 1.19 0.02 1 1024 100 100 LEU C C 177.4 0.2 1 1025 100 100 LEU CA C 54.2 0.2 1 1026 100 100 LEU CB C 40.3 0.2 1 1027 100 100 LEU CD1 C 20.5 0.2 1 1028 100 100 LEU CD2 C 26.1 0.2 1 1029 100 100 LEU CG C 25.3 0.2 1 1030 100 100 LEU N N 119.9 0.2 1 1031 101 101 GLY H H 8.22 0.02 1 1032 101 101 GLY HA2 H 3.83 0.02 2 1033 101 101 GLY HA3 H 4.14 0.02 2 1034 101 101 GLY C C 172.9 0.2 1 1035 101 101 GLY CA C 45.1 0.2 1 1036 101 101 GLY N N 113.5 0.2 1 1037 102 102 LYS H H 7.90 0.02 1 1038 102 102 LYS HA H 4.08 0.02 1 1039 102 102 LYS HB2 H 1.68 0.02 2 1040 102 102 LYS HB3 H 1.72 0.02 2 1041 102 102 LYS HD2 H 1.61 0.02 2 1042 102 102 LYS HD3 H 1.67 0.02 2 1043 102 102 LYS HE2 H 2.89 0.02 2 1044 102 102 LYS HE3 H 2.98 0.02 2 1045 102 102 LYS HG2 H 1.33 0.02 2 1046 102 102 LYS HG3 H 1.35 0.02 2 1047 102 102 LYS C C 180.7 0.2 1 1048 102 102 LYS CA C 57.6 0.2 1 1049 102 102 LYS CB C 33.8 0.2 1 1050 102 102 LYS CD C 29.3 0.2 1 1051 102 102 LYS CE C 42.2 0.2 1 1052 102 102 LYS CG C 24.9 0.2 1 1053 102 102 LYS N N 124.4 0.2 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D DQF-COSY' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNHA' '3D C(CO)NH' '4D 1H-13C HMQC-NOESY-HMQC' '2D HBCBCGCDHD-ARO' '2D HBCBCGCDCEHE-ARO' '3D CBCA(COCA)HA' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name heme _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 999 1 HEM HAA1 H 13.58 0.02 2 2 999 1 HEM HAA2 H 15.74 0.02 2 3 999 1 HEM HAB H -1.31 0.02 1 4 999 1 HEM HAD1 H 3.71 0.02 1 5 999 1 HEM HAD2 H -3.28 0.02 1 6 999 1 HEM HBA1 H -0.32 0.02 1 7 999 1 HEM HBA2 H 1.14 0.02 1 8 999 1 HEM HBB H -1.91 0.02 1 9 999 1 HEM HBC H 2.99 0.02 1 10 999 1 HEM HMA H 35.30 0.02 1 11 999 1 HEM HMB H 9.07 0.02 1 12 999 1 HEM HMC H 32.86 0.02 1 13 999 1 HEM HMD H 11.21 0.02 1 14 999 1 HEM CAA C -29.6 0.2 1 15 999 1 HEM CAB C 10.5 0.2 1 16 999 1 HEM CAD C 1.75 0.2 1 17 999 1 HEM CBA C 123.2 0.2 1 18 999 1 HEM CBB C 34.9 0.2 1 19 999 1 HEM CBC C 101.9 0.2 1 20 999 1 HEM CMB C -22.7 0.2 1 21 999 1 HEM CMD C -24.9 0.2 1 stop_ save_