data_17146 ####################### # 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 reduced form of the monoheme c-type cytochrome ApcA isolated from the acidophilic metal-reducing bacterium Acidiphilium cryptum ; _BMRB_accession_number 17146 _BMRB_flat_file_name bmr17146.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" 552 "13C chemical shifts" 431 "15N chemical shifts" 107 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 17144 'oxidized (paramagnetic) form 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 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 no _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 17144 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' DTT 5 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' DTT 5 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' DTT 5 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' DTT 5 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_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 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_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 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_3 save_ save_2D_HBCBCGCDCEHE-ARO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE-ARO' _Sample_label $sample_3 save_ save_3D_CBCA(COCA)HA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(COCA)HA' _Sample_label $sample_3 save_ save_3D_HNCO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 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 1H-15N 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' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 4.22 0.02 1 2 1 1 ALA HB H 1.56 0.02 1 3 1 1 ALA C C 172.6 0.2 1 4 1 1 ALA CA C 52.0 0.2 1 5 1 1 ALA CB C 19.4 0.2 1 6 2 2 ASN H H 8.89 0.02 1 7 2 2 ASN HA H 4.94 0.02 1 8 2 2 ASN HB2 H 2.64 0.02 2 9 2 2 ASN HB3 H 3.11 0.02 2 10 2 2 ASN HD21 H 6.97 0.02 2 11 2 2 ASN HD22 H 7.80 0.02 2 12 2 2 ASN C C 175.0 0.2 1 13 2 2 ASN CA C 52.0 0.2 1 14 2 2 ASN CB C 39.7 0.2 1 15 2 2 ASN CG C 177.5 0.2 1 16 2 2 ASN N N 120.6 0.2 1 17 2 2 ASN ND2 N 112.8 0.2 1 18 3 3 VAL H H 8.73 0.02 1 19 3 3 VAL HA H 3.55 0.02 1 20 3 3 VAL HB H 2.07 0.02 1 21 3 3 VAL HG1 H 1.06 0.02 1 22 3 3 VAL HG2 H 0.98 0.02 1 23 3 3 VAL C C 177.0 0.2 1 24 3 3 VAL CA C 67.0 0.2 1 25 3 3 VAL CB C 32.0 0.2 1 26 3 3 VAL CG1 C 21.9 0.2 1 27 3 3 VAL CG2 C 23.2 0.2 1 28 3 3 VAL N N 125.9 0.2 1 29 4 4 ALA H H 8.27 0.02 1 30 4 4 ALA HA H 4.08 0.02 1 31 4 4 ALA HB H 1.50 0.02 1 32 4 4 ALA C C 181.3 0.2 1 33 4 4 ALA CA C 55.3 0.2 1 34 4 4 ALA CB C 17.7 0.2 1 35 4 4 ALA N N 122.9 0.2 1 36 5 5 HIS H H 8.15 0.02 1 37 5 5 HIS HA H 4.55 0.02 1 38 5 5 HIS HB2 H 3.19 0.02 2 39 5 5 HIS HB3 H 3.26 0.02 2 40 5 5 HIS HD2 H 7.54 0.02 1 41 5 5 HIS HE1 H 8.98 0.02 1 42 5 5 HIS C C 177.1 0.2 1 43 5 5 HIS CA C 58.1 0.2 1 44 5 5 HIS CB C 28.2 0.2 1 45 5 5 HIS CD2 C 120.1 0.2 1 46 5 5 HIS CE1 C 135.1 0.2 1 47 5 5 HIS N N 119.3 0.2 1 48 6 6 GLY H H 8.45 0.02 1 49 6 6 GLY HA2 H 3.41 0.02 2 50 6 6 GLY HA3 H 4.00 0.02 2 51 6 6 GLY C C 174.4 0.2 1 52 6 6 GLY CA C 46.9 0.2 1 53 6 6 GLY N N 107.9 0.2 1 54 7 7 LYS H H 8.43 0.02 1 55 7 7 LYS HA H 2.61 0.02 1 56 7 7 LYS HB2 H 1.07 0.02 2 57 7 7 LYS HB3 H 1.66 0.02 2 58 7 7 LYS HD2 H 1.47 0.02 2 59 7 7 LYS HD3 H 1.49 0.02 2 60 7 7 LYS HE2 H 2.80 0.02 2 61 7 7 LYS HE3 H 2.82 0.02 2 62 7 7 LYS HG2 H 0.69 0.02 2 63 7 7 LYS HG3 H 0.97 0.02 2 64 7 7 LYS C C 177.9 0.2 1 65 7 7 LYS CA C 59.3 0.2 1 66 7 7 LYS CB C 32.4 0.2 1 67 7 7 LYS CD C 29.6 0.2 1 68 7 7 LYS CE C 41.9 0.2 1 69 7 7 LYS CG C 24.9 0.2 1 70 7 7 LYS N N 123.2 0.2 1 71 8 8 ALA H H 7.49 0.02 1 72 8 8 ALA HA H 4.08 0.02 1 73 8 8 ALA HB H 1.52 0.02 1 74 8 8 ALA C C 182.2 0.2 1 75 8 8 ALA CA C 55.3 0.2 1 76 8 8 ALA CB C 17.8 0.2 1 77 8 8 ALA N N 122.2 0.2 1 78 9 9 LEU H H 8.46 0.02 1 79 9 9 LEU HA H 4.06 0.02 1 80 9 9 LEU HB2 H 1.08 0.02 2 81 9 9 LEU HB3 H 2.02 0.02 2 82 9 9 LEU HD1 H 0.67 0.02 1 83 9 9 LEU HD2 H 0.83 0.02 1 84 9 9 LEU HG H 1.15 0.02 1 85 9 9 LEU C C 178.6 0.2 1 86 9 9 LEU CA C 57.8 0.2 1 87 9 9 LEU CB C 43.3 0.2 1 88 9 9 LEU CD1 C 27.5 0.2 1 89 9 9 LEU CD2 C 22.8 0.2 1 90 9 9 LEU CG C 26.7 0.2 1 91 9 9 LEU N N 120.9 0.2 1 92 10 10 PHE H H 8.77 0.02 1 93 10 10 PHE HA H 4.28 0.02 1 94 10 10 PHE HB2 H 3.06 0.02 2 95 10 10 PHE HB3 H 3.28 0.02 2 96 10 10 PHE HD1 H 7.08 0.02 3 97 10 10 PHE HZ H 6.14 0.02 1 98 10 10 PHE C C 179.2 0.2 1 99 10 10 PHE CA C 61.5 0.2 1 100 10 10 PHE CB C 40.4 0.2 1 101 10 10 PHE CZ C 129.3 0.2 1 102 10 10 PHE N N 121.3 0.2 1 103 11 11 GLN H H 8.81 0.02 1 104 11 11 GLN HA H 3.93 0.02 1 105 11 11 GLN HB2 H 2.09 0.02 2 106 11 11 GLN HB3 H 2.23 0.02 2 107 11 11 GLN HE21 H 6.90 0.02 2 108 11 11 GLN HE22 H 7.39 0.02 2 109 11 11 GLN HG2 H 2.45 0.02 2 110 11 11 GLN HG3 H 2.62 0.02 2 111 11 11 GLN C C 177.3 0.2 1 112 11 11 GLN CA C 58.7 0.2 1 113 11 11 GLN CB C 28.1 0.2 1 114 11 11 GLN CD C 179.9 0.2 1 115 11 11 GLN CG C 34.2 0.2 1 116 11 11 GLN N N 119.9 0.2 1 117 11 11 GLN NE2 N 111.5 0.2 1 118 12 12 ALA H H 7.56 0.02 1 119 12 12 ALA HA H 4.40 0.02 1 120 12 12 ALA HB H 1.68 0.02 1 121 12 12 ALA C C 179.9 0.2 1 122 12 12 ALA CA C 54.4 0.2 1 123 12 12 ALA CB C 20.2 0.2 1 124 12 12 ALA N N 118.6 0.2 1 125 13 13 GLN H H 8.74 0.02 1 126 13 13 GLN HA H 4.90 0.02 1 127 13 13 GLN HB2 H 2.44 0.02 2 128 13 13 GLN HB3 H 2.83 0.02 2 129 13 13 GLN HE21 H 7.35 0.02 2 130 13 13 GLN HE22 H 7.63 0.02 2 131 13 13 GLN HG2 H 2.61 0.02 2 132 13 13 GLN HG3 H 2.64 0.02 2 133 13 13 GLN C C 177.3 0.2 1 134 13 13 GLN CA C 57.7 0.2 1 135 13 13 GLN CB C 32.0 0.2 1 136 13 13 GLN CD C 179.8 0.2 1 137 13 13 GLN CG C 34.7 0.2 1 138 13 13 GLN N N 113.0 0.2 1 139 13 13 GLN NE2 N 114.6 0.2 1 140 14 14 CYS H H 8.41 0.02 1 141 14 14 CYS HA H 5.20 0.02 1 142 14 14 CYS HB2 H 0.57 0.02 2 143 14 14 CYS HB3 H 1.57 0.02 2 144 14 14 CYS C C 177.0 0.2 1 145 14 14 CYS CA C 55.1 0.2 1 146 14 14 CYS CB C 35.9 0.2 1 147 14 14 CYS N N 117.3 0.2 1 148 15 15 ALA H H 7.06 0.02 1 149 15 15 ALA HA H 3.96 0.02 1 150 15 15 ALA HB H 1.40 0.02 1 151 15 15 ALA C C 177.0 0.2 1 152 15 15 ALA CA C 53.7 0.2 1 153 15 15 ALA CB C 19.5 0.2 1 154 15 15 ALA N N 120.0 0.2 1 155 16 16 ALA H H 8.17 0.02 1 156 16 16 ALA HA H 3.92 0.02 1 157 16 16 ALA HB H 1.43 0.02 1 158 16 16 ALA C C 178.7 0.2 1 159 16 16 ALA CA C 54.4 0.2 1 160 16 16 ALA CB C 18.2 0.2 1 161 16 16 ALA N N 118.7 0.2 1 162 17 17 CYS H H 6.54 0.02 1 163 17 17 CYS HA H 4.21 0.02 1 164 17 17 CYS HB2 H 0.45 0.02 2 165 17 17 CYS HB3 H 1.34 0.02 2 166 17 17 CYS C C 171.5 0.2 1 167 17 17 CYS CA C 54.4 0.2 1 168 17 17 CYS CB C 36.9 0.2 1 169 17 17 CYS N N 110.9 0.2 1 170 18 18 HIS H H 6.21 0.02 1 171 18 18 HIS HA H 3.10 0.02 1 172 18 18 HIS HB2 H 0.81 0.02 2 173 18 18 HIS HB3 H 0.83 0.02 2 174 18 18 HIS HD1 H 9.69 0.02 1 175 18 18 HIS HD2 H 0.14 0.02 1 176 18 18 HIS HE1 H 0.43 0.02 1 177 18 18 HIS C C 172.7 0.2 1 178 18 18 HIS CA C 52.9 0.2 1 179 18 18 HIS CB C 30.5 0.2 1 180 18 18 HIS CD2 C 121.9 0.2 1 181 18 18 HIS CE1 C 134.5 0.2 1 182 18 18 HIS N N 113.7 0.2 1 183 18 18 HIS ND1 N 165.4 0.2 1 184 19 19 SER H H 7.79 0.02 1 185 19 19 SER HA H 4.32 0.02 1 186 19 19 SER HB2 H 3.51 0.02 2 187 19 19 SER HB3 H 3.56 0.02 2 188 19 19 SER C C 174.6 0.2 1 189 19 19 SER CA C 55.8 0.2 1 190 19 19 SER CB C 63.8 0.2 1 191 19 19 SER N N 116.1 0.2 1 192 20 20 VAL H H 7.88 0.02 1 193 20 20 VAL HA H 3.93 0.02 1 194 20 20 VAL HB H 2.11 0.02 1 195 20 20 VAL HG1 H 0.34 0.02 1 196 20 20 VAL HG2 H 0.58 0.02 1 197 20 20 VAL C C 175.2 0.2 1 198 20 20 VAL CA C 60.6 0.2 1 199 20 20 VAL CB C 30.5 0.2 1 200 20 20 VAL CG1 C 22.6 0.2 1 201 20 20 VAL CG2 C 17.2 0.2 1 202 20 20 VAL N N 115.4 0.2 1 203 21 21 SER H H 8.52 0.02 1 204 21 21 SER HA H 4.62 0.02 1 205 21 21 SER HB2 H 3.43 0.02 2 206 21 21 SER HB3 H 3.69 0.02 2 207 21 21 SER C C 174.3 0.2 1 208 21 21 SER CA C 56.3 0.2 1 209 21 21 SER CB C 62.6 0.2 1 210 21 21 SER N N 119.8 0.2 1 211 22 22 PRO HA H 4.02 0.02 1 212 22 22 PRO HB2 H 1.84 0.02 2 213 22 22 PRO HB3 H 2.11 0.02 2 214 22 22 PRO HD2 H 3.66 0.02 2 215 22 22 PRO HD3 H 3.81 0.02 2 216 22 22 PRO HG2 H 1.83 0.02 2 217 22 22 PRO HG3 H 2.05 0.02 2 218 22 22 PRO C C 177.6 0.2 1 219 22 22 PRO CA C 63.7 0.2 1 220 22 22 PRO CB C 31.6 0.2 1 221 22 22 PRO CD C 51.2 0.2 1 222 22 22 PRO CG C 27.5 0.2 1 223 23 23 GLY H H 9.09 0.02 1 224 23 23 GLY HA2 H 3.69 0.02 2 225 23 23 GLY HA3 H 3.95 0.02 2 226 23 23 GLY C C 173.3 0.2 1 227 23 23 GLY CA C 45.7 0.2 1 228 23 23 GLY N N 111.4 0.2 1 229 24 24 GLN H H 6.79 0.02 1 230 24 24 GLN HA H 4.32 0.02 1 231 24 24 GLN HB2 H 1.69 0.02 2 232 24 24 GLN HB3 H 1.94 0.02 2 233 24 24 GLN HE21 H 6.79 0.02 2 234 24 24 GLN HE22 H 7.45 0.02 2 235 24 24 GLN HG2 H 2.01 0.02 2 236 24 24 GLN HG3 H 2.03 0.02 2 237 24 24 GLN C C 173.3 0.2 1 238 24 24 GLN CA C 54.5 0.2 1 239 24 24 GLN CB C 27.3 0.2 1 240 24 24 GLN CD C 180.1 0.2 1 241 24 24 GLN CG C 33.2 0.2 1 242 24 24 GLN N N 118.6 0.2 1 243 24 24 GLN NE2 N 113.1 0.2 1 244 25 25 ASN H H 8.39 0.02 1 245 25 25 ASN HA H 4.42 0.02 1 246 25 25 ASN HB2 H 2.59 0.02 2 247 25 25 ASN HB3 H 2.76 0.02 2 248 25 25 ASN HD21 H 6.45 0.02 2 249 25 25 ASN HD22 H 7.52 0.02 2 250 25 25 ASN C C 174.2 0.2 1 251 25 25 ASN CA C 52.7 0.2 1 252 25 25 ASN CB C 40.8 0.2 1 253 25 25 ASN CG C 174.1 0.2 1 254 25 25 ASN N N 125.4 0.2 1 255 25 25 ASN ND2 N 112.3 0.2 1 256 26 26 GLY H H 7.53 0.02 1 257 26 26 GLY HA2 H 3.32 0.02 2 258 26 26 GLY HA3 H 4.23 0.02 2 259 26 26 GLY C C 173.8 0.2 1 260 26 26 GLY CA C 45.2 0.2 1 261 26 26 GLY N N 112.3 0.2 1 262 27 27 ILE H H 8.96 0.02 1 263 27 27 ILE HA H 3.85 0.02 1 264 27 27 ILE HB H 1.68 0.02 1 265 27 27 ILE HD1 H 1.05 0.02 1 266 27 27 ILE HG12 H 1.32 0.02 2 267 27 27 ILE HG13 H 1.78 0.02 2 268 27 27 ILE HG2 H 1.59 0.02 1 269 27 27 ILE C C 176.6 0.2 1 270 27 27 ILE CA C 65.4 0.2 1 271 27 27 ILE CB C 38.8 0.2 1 272 27 27 ILE CD1 C 12.8 0.2 1 273 27 27 ILE CG1 C 29.0 0.2 1 274 27 27 ILE CG2 C 17.8 0.2 1 275 27 27 ILE N N 132.0 0.2 1 276 28 28 GLY H H 7.34 0.02 1 277 28 28 GLY HA2 H 0.25 0.02 2 278 28 28 GLY HA3 H 3.83 0.02 2 279 28 28 GLY CA C 41.4 0.2 1 280 28 28 GLY N N 101.2 0.2 1 281 29 29 PRO HA H 3.69 0.02 1 282 29 29 PRO HB2 H 0.74 0.02 2 283 29 29 PRO HB3 H 1.88 0.02 2 284 29 29 PRO HD2 H 0.92 0.02 2 285 29 29 PRO HD3 H 1.12 0.02 2 286 29 29 PRO C C 175.6 0.2 1 287 29 29 PRO CA C 59.8 0.2 1 288 29 29 PRO CB C 30.9 0.2 1 289 29 29 PRO CD C 47.0 0.2 1 290 29 29 PRO CG C 26.6 0.2 1 291 30 30 SER H H 7.59 0.02 1 292 30 30 SER HA H 3.89 0.02 1 293 30 30 SER HB2 H 3.20 0.02 2 294 30 30 SER HB3 H 3.67 0.02 2 295 30 30 SER C C 176.5 0.2 1 296 30 30 SER CA C 58.2 0.2 1 297 30 30 SER CB C 62.5 0.2 1 298 30 30 SER N N 113.0 0.2 1 299 31 31 LEU H H 7.74 0.02 1 300 31 31 LEU HA H 4.13 0.02 1 301 31 31 LEU HB2 H 0.60 0.02 2 302 31 31 LEU HB3 H 1.22 0.02 2 303 31 31 LEU HD1 H -1.16 0.02 1 304 31 31 LEU HD2 H -0.72 0.02 1 305 31 31 LEU HG H -0.23 0.02 1 306 31 31 LEU C C 175.1 0.2 1 307 31 31 LEU CA C 52.8 0.2 1 308 31 31 LEU CB C 41.0 0.2 1 309 31 31 LEU CD1 C 25.1 0.2 1 310 31 31 LEU CD2 C 20.7 0.2 1 311 31 31 LEU CG C 25.5 0.2 1 312 31 31 LEU N N 125.0 0.2 1 313 32 32 ALA H H 7.37 0.02 1 314 32 32 ALA HA H 3.59 0.02 1 315 32 32 ALA HB H 0.98 0.02 1 316 32 32 ALA C C 179.3 0.2 1 317 32 32 ALA CA C 53.9 0.2 1 318 32 32 ALA CB C 17.1 0.2 1 319 32 32 ALA N N 121.8 0.2 1 320 33 33 GLY H H 7.68 0.02 1 321 33 33 GLY HA2 H 3.83 0.02 2 322 33 33 GLY HA3 H 3.74 0.02 2 323 33 33 GLY C C 174.3 0.2 1 324 33 33 GLY CA C 46.6 0.2 1 325 33 33 GLY N N 112.0 0.2 1 326 34 34 VAL H H 7.39 0.02 1 327 34 34 VAL HA H 4.01 0.02 1 328 34 34 VAL HB H 1.97 0.02 1 329 34 34 VAL HG1 H 0.91 0.02 1 330 34 34 VAL HG2 H 0.98 0.02 1 331 34 34 VAL C C 174.8 0.2 1 332 34 34 VAL CA C 63.9 0.2 1 333 34 34 VAL CB C 31.4 0.2 1 334 34 34 VAL CG1 C 20.9 0.2 1 335 34 34 VAL CG2 C 23.3 0.2 1 336 34 34 VAL N N 119.5 0.2 1 337 35 35 TYR H H 8.52 0.02 1 338 35 35 TYR HA H 3.77 0.02 1 339 35 35 TYR HB2 H 2.31 0.02 2 340 35 35 TYR HB3 H 3.21 0.02 2 341 35 35 TYR HD1 H 6.86 0.02 3 342 35 35 TYR HE1 H 6.72 0.02 3 343 35 35 TYR C C 176.3 0.2 1 344 35 35 TYR CA C 61.7 0.2 1 345 35 35 TYR CB C 38.9 0.2 1 346 35 35 TYR CD1 C 133.1 0.2 3 347 35 35 TYR CE1 C 118.2 0.2 3 348 35 35 TYR N N 121.8 0.2 1 349 36 36 GLY H H 8.39 0.02 1 350 36 36 GLY HA2 H 3.55 0.02 2 351 36 36 GLY HA3 H 4.29 0.02 2 352 36 36 GLY C C 173.3 0.2 1 353 36 36 GLY CA C 45.0 0.2 1 354 36 36 GLY N N 120.3 0.2 1 355 37 37 ALA H H 8.27 0.02 1 356 37 37 ALA HA H 4.41 0.02 1 357 37 37 ALA HB H 1.65 0.02 1 358 37 37 ALA C C 177.3 0.2 1 359 37 37 ALA CA C 51.5 0.2 1 360 37 37 ALA CB C 20.8 0.2 1 361 37 37 ALA N N 124.6 0.2 1 362 38 38 LYS H H 8.12 0.02 1 363 38 38 LYS HA H 4.14 0.02 1 364 38 38 LYS HB2 H 1.55 0.02 2 365 38 38 LYS HB3 H 1.73 0.02 2 366 38 38 LYS HD2 H 1.57 0.02 2 367 38 38 LYS HD3 H 1.63 0.02 2 368 38 38 LYS HE2 H 2.91 0.02 2 369 38 38 LYS HE3 H 2.93 0.02 2 370 38 38 LYS HG2 H 1.39 0.02 2 371 38 38 LYS HG3 H 1.48 0.02 2 372 38 38 LYS C C 175.9 0.2 1 373 38 38 LYS CA C 56.7 0.2 1 374 38 38 LYS CB C 33.0 0.2 1 375 38 38 LYS CD C 29.3 0.2 1 376 38 38 LYS CE C 42.0 0.2 1 377 38 38 LYS CG C 25.3 0.2 1 378 38 38 LYS N N 119.1 0.2 1 379 39 39 ALA H H 8.03 0.02 1 380 39 39 ALA HA H 4.46 0.02 1 381 39 39 ALA HB H 0.75 0.02 1 382 39 39 ALA C C 178.1 0.2 1 383 39 39 ALA CA C 52.3 0.2 1 384 39 39 ALA CB C 19.0 0.2 1 385 39 39 ALA N N 123.3 0.2 1 386 40 40 ALA H H 10.12 0.02 1 387 40 40 ALA HA H 1.24 0.02 1 388 40 40 ALA HB H 0.91 0.02 1 389 40 40 ALA C C 175.9 0.2 1 390 40 40 ALA CA C 51.0 0.2 1 391 40 40 ALA CB C 17.3 0.2 1 392 40 40 ALA N N 120.8 0.2 1 393 41 41 ALA H H 8.99 0.02 1 394 41 41 ALA HA H 4.52 0.02 1 395 41 41 ALA HB H 1.33 0.02 1 396 41 41 ALA C C 178.7 0.2 1 397 41 41 ALA CA C 52.1 0.2 1 398 41 41 ALA CB C 20.8 0.2 1 399 41 41 ALA N N 120.3 0.2 1 400 42 42 THR H H 7.44 0.02 1 401 42 42 THR HA H 4.43 0.02 1 402 42 42 THR HB H 4.18 0.02 1 403 42 42 THR HG2 H 1.42 0.02 1 404 42 42 THR C C 173.1 0.2 1 405 42 42 THR CA C 62.0 0.2 1 406 42 42 THR CB C 70.3 0.2 1 407 42 42 THR CG2 C 22.3 0.2 1 408 42 42 THR N N 119.9 0.2 1 409 43 43 PRO HA H 4.52 0.02 1 410 43 43 PRO HB2 H 1.94 0.02 2 411 43 43 PRO HB3 H 2.40 0.02 2 412 43 43 PRO HD2 H 3.81 0.02 2 413 43 43 PRO HD3 H 4.25 0.02 2 414 43 43 PRO HG2 H 2.04 0.02 2 415 43 43 PRO HG3 H 2.13 0.02 2 416 43 43 PRO C C 178.1 0.2 1 417 43 43 PRO CA C 63.6 0.2 1 418 43 43 PRO CB C 32.3 0.2 1 419 43 43 PRO CD C 52.0 0.2 1 420 43 43 PRO CG C 27.7 0.2 1 421 44 44 GLY H H 8.79 0.02 1 422 44 44 GLY HA2 H 3.65 0.02 2 423 44 44 GLY HA3 H 4.08 0.02 2 424 44 44 GLY C C 173.0 0.2 1 425 44 44 GLY CA C 45.9 0.2 1 426 44 44 GLY N N 109.6 0.2 1 427 45 45 PHE H H 7.19 0.02 1 428 45 45 PHE HA H 4.30 0.02 1 429 45 45 PHE HB2 H 2.28 0.02 2 430 45 45 PHE HB3 H 2.45 0.02 2 431 45 45 PHE HZ H 7.78 0.02 1 432 45 45 PHE C C 173.5 0.2 1 433 45 45 PHE CA C 57.2 0.2 1 434 45 45 PHE CB C 41.5 0.2 1 435 45 45 PHE CZ C 129.7 0.2 1 436 45 45 PHE N N 119.6 0.2 1 437 46 46 GLN H H 7.36 0.02 1 438 46 46 GLN HA H 4.38 0.02 1 439 46 46 GLN HB2 H 1.59 0.02 2 440 46 46 GLN HB3 H 1.80 0.02 2 441 46 46 GLN HE21 H 6.85 0.02 2 442 46 46 GLN HE22 H 7.46 0.02 2 443 46 46 GLN HG2 H 2.14 0.02 2 444 46 46 GLN HG3 H 2.20 0.02 2 445 46 46 GLN C C 173.1 0.2 1 446 46 46 GLN CA C 54.1 0.2 1 447 46 46 GLN CB C 27.0 0.2 1 448 46 46 GLN CD C 180.7 0.2 1 449 46 46 GLN CG C 33.4 0.2 1 450 46 46 GLN N N 127.3 0.2 1 451 46 46 GLN NE2 N 112.9 0.2 1 452 47 47 PHE H H 8.27 0.02 1 453 47 47 PHE HA H 5.26 0.02 1 454 47 47 PHE HB2 H 3.01 0.02 2 455 47 47 PHE HB3 H 3.66 0.02 2 456 47 47 PHE HZ H 7.64 0.02 1 457 47 47 PHE C C 177.1 0.2 1 458 47 47 PHE CA C 59.4 0.2 1 459 47 47 PHE CB C 42.3 0.2 1 460 47 47 PHE CZ C 130.5 0.2 1 461 47 47 PHE N N 125.3 0.2 1 462 48 48 SER H H 11.51 0.02 1 463 48 48 SER HA H 4.70 0.02 1 464 48 48 SER HB2 H 4.30 0.02 2 465 48 48 SER HB3 H 4.49 0.02 2 466 48 48 SER C C 173.3 0.2 1 467 48 48 SER CA C 57.4 0.2 1 468 48 48 SER CB C 62.3 0.2 1 469 48 48 SER N N 121.0 0.2 1 470 49 49 PRO HA H 4.32 0.02 1 471 49 49 PRO HB2 H 1.97 0.02 2 472 49 49 PRO HB3 H 2.43 0.02 2 473 49 49 PRO HD2 H 4.00 0.02 2 474 49 49 PRO HD3 H 4.09 0.02 2 475 49 49 PRO HG2 H 2.22 0.02 2 476 49 49 PRO HG3 H 2.25 0.02 2 477 49 49 PRO C C 179.2 0.2 1 478 49 49 PRO CA C 64.9 0.2 1 479 49 49 PRO CB C 31.7 0.2 1 480 49 49 PRO CD C 50.4 0.2 1 481 49 49 PRO CG C 27.8 0.2 1 482 50 50 ALA H H 7.78 0.02 1 483 50 50 ALA HA H 3.94 0.02 1 484 50 50 ALA HB H 1.24 0.02 1 485 50 50 ALA C C 180.4 0.2 1 486 50 50 ALA CA C 54.9 0.2 1 487 50 50 ALA CB C 19.4 0.2 1 488 50 50 ALA N N 116.8 0.2 1 489 51 51 LEU H H 8.74 0.02 1 490 51 51 LEU HA H 4.08 0.02 1 491 51 51 LEU HB2 H 1.72 0.02 2 492 51 51 LEU HB3 H 2.19 0.02 2 493 51 51 LEU HD1 H 1.09 0.02 1 494 51 51 LEU HD2 H 1.79 0.02 1 495 51 51 LEU HG H 1.81 0.02 1 496 51 51 LEU C C 181.0 0.2 1 497 51 51 LEU CA C 57.9 0.2 1 498 51 51 LEU CB C 41.9 0.2 1 499 51 51 LEU CD1 C 23.9 0.2 1 500 51 51 LEU CD2 C 26.6 0.2 1 501 51 51 LEU CG C 26.4 0.2 1 502 51 51 LEU N N 120.1 0.2 1 503 52 52 LYS H H 8.39 0.02 1 504 52 52 LYS HA H 3.83 0.02 1 505 52 52 LYS HB2 H 1.97 0.02 2 506 52 52 LYS HB3 H 2.00 0.02 2 507 52 52 LYS HD2 H 1.77 0.02 2 508 52 52 LYS HD3 H 1.87 0.02 2 509 52 52 LYS HE2 H 3.09 0.02 2 510 52 52 LYS HE3 H 3.11 0.02 2 511 52 52 LYS HG2 H 1.57 0.02 2 512 52 52 LYS HG3 H 1.72 0.02 2 513 52 52 LYS C C 178.7 0.2 1 514 52 52 LYS CA C 60.0 0.2 1 515 52 52 LYS CB C 32.5 0.2 1 516 52 52 LYS CD C 29.5 0.2 1 517 52 52 LYS CE C 41.9 0.2 1 518 52 52 LYS CG C 25.5 0.2 1 519 52 52 LYS N N 120.0 0.2 1 520 53 53 LYS H H 7.83 0.02 1 521 53 53 LYS HA H 4.38 0.02 1 522 53 53 LYS HB2 H 1.82 0.02 2 523 53 53 LYS HB3 H 1.88 0.02 2 524 53 53 LYS HD2 H 1.58 0.02 2 525 53 53 LYS HD3 H 1.62 0.02 2 526 53 53 LYS HE2 H 2.89 0.02 2 527 53 53 LYS HE3 H 2.92 0.02 2 528 53 53 LYS HG2 H 1.47 0.02 2 529 53 53 LYS HG3 H 1.56 0.02 2 530 53 53 LYS C C 177.4 0.2 1 531 53 53 LYS CA C 56.3 0.2 1 532 53 53 LYS CB C 32.6 0.2 1 533 53 53 LYS CD C 29.2 0.2 1 534 53 53 LYS CE C 42.0 0.2 1 535 53 53 LYS CG C 24.8 0.2 1 536 53 53 LYS N N 115.9 0.2 1 537 54 54 SER H H 7.35 0.02 1 538 54 54 SER HA H 3.92 0.02 1 539 54 54 SER HB2 H 3.73 0.02 2 540 54 54 SER HB3 H 4.13 0.02 2 541 54 54 SER C C 175.7 0.2 1 542 54 54 SER CA C 61.6 0.2 1 543 54 54 SER CB C 63.2 0.2 1 544 54 54 SER N N 116.3 0.2 1 545 55 55 GLY H H 8.28 0.02 1 546 55 55 GLY HA2 H 3.62 0.02 2 547 55 55 GLY HA3 H 3.88 0.02 2 548 55 55 GLY C C 174.1 0.2 1 549 55 55 GLY CA C 46.0 0.2 1 550 55 55 GLY N N 111.5 0.2 1 551 56 56 ILE H H 7.01 0.02 1 552 56 56 ILE HA H 3.33 0.02 1 553 56 56 ILE HB H 0.63 0.02 1 554 56 56 ILE HD1 H 0.44 0.02 1 555 56 56 ILE HG12 H 0.61 0.02 2 556 56 56 ILE HG13 H 1.09 0.02 2 557 56 56 ILE HG2 H -0.70 0.02 1 558 56 56 ILE C C 175.5 0.2 1 559 56 56 ILE CA C 62.8 0.2 1 560 56 56 ILE CB C 40.0 0.2 1 561 56 56 ILE CD1 C 13.1 0.2 1 562 56 56 ILE CG1 C 29.7 0.2 1 563 56 56 ILE CG2 C 15.5 0.2 1 564 56 56 ILE N N 121.3 0.2 1 565 57 57 VAL H H 7.68 0.02 1 566 57 57 VAL HA H 3.99 0.02 1 567 57 57 VAL HB H 1.67 0.02 1 568 57 57 VAL HG1 H 0.56 0.02 1 569 57 57 VAL HG2 H 0.74 0.02 1 570 57 57 VAL C C 176.6 0.2 1 571 57 57 VAL CA C 61.1 0.2 1 572 57 57 VAL CB C 33.3 0.2 1 573 57 57 VAL CG1 C 20.3 0.2 1 574 57 57 VAL CG2 C 21.5 0.2 1 575 57 57 VAL N N 127.5 0.2 1 576 58 58 TRP H H 8.85 0.02 1 577 58 58 TRP HA H 4.96 0.02 1 578 58 58 TRP HB2 H 2.75 0.02 2 579 58 58 TRP HB3 H 3.84 0.02 2 580 58 58 TRP HD1 H 7.03 0.02 1 581 58 58 TRP HE1 H 10.58 0.02 1 582 58 58 TRP HE3 H 7.54 0.02 1 583 58 58 TRP HH2 H 5.51 0.02 1 584 58 58 TRP HZ2 H 7.15 0.02 1 585 58 58 TRP HZ3 H 6.78 0.02 1 586 58 58 TRP C C 174.9 0.2 1 587 58 58 TRP CA C 56.3 0.2 1 588 58 58 TRP CB C 30.0 0.2 1 589 58 58 TRP CD1 C 128.2 0.2 1 590 58 58 TRP CE3 C 121.3 0.2 1 591 58 58 TRP CH2 C 123.9 0.2 1 592 58 58 TRP CZ2 C 114.1 0.2 1 593 58 58 TRP CZ3 C 121.3 0.2 1 594 58 58 TRP N N 129.5 0.2 1 595 58 58 TRP NE1 N 128.6 0.2 1 596 59 59 ASN H H 8.57 0.02 1 597 59 59 ASN HA H 3.88 0.02 1 598 59 59 ASN HB2 H 2.85 0.02 2 599 59 59 ASN HB3 H 3.13 0.02 2 600 59 59 ASN HD21 H 6.96 0.02 2 601 59 59 ASN HD22 H 7.39 0.02 2 602 59 59 ASN C C 174.8 0.2 1 603 59 59 ASN CA C 51.6 0.2 1 604 59 59 ASN CB C 39.0 0.2 1 605 59 59 ASN CG C 175.6 0.2 1 606 59 59 ASN N N 123.2 0.2 1 607 59 59 ASN ND2 N 112.9 0.2 1 608 60 60 ALA H H 8.35 0.02 1 609 60 60 ALA HA H 4.24 0.02 1 610 60 60 ALA HB H 1.65 0.02 1 611 60 60 ALA C C 179.6 0.2 1 612 60 60 ALA CA C 57.0 0.2 1 613 60 60 ALA CB C 18.2 0.2 1 614 60 60 ALA N N 119.9 0.2 1 615 61 61 SER H H 8.14 0.02 1 616 61 61 SER HA H 4.50 0.02 1 617 61 61 SER HB2 H 4.04 0.02 2 618 61 61 SER HB3 H 4.07 0.02 2 619 61 61 SER C C 177.9 0.2 1 620 61 61 SER CA C 61.1 0.2 1 621 61 61 SER CB C 63.1 0.2 1 622 61 61 SER N N 111.5 0.2 1 623 62 62 THR H H 8.89 0.02 1 624 62 62 THR HA H 4.20 0.02 1 625 62 62 THR HB H 4.40 0.02 1 626 62 62 THR HG2 H 1.42 0.02 1 627 62 62 THR C C 180.3 0.2 1 628 62 62 THR CA C 64.7 0.2 1 629 62 62 THR CB C 68.3 0.2 1 630 62 62 THR CG2 C 23.3 0.2 1 631 62 62 THR N N 114.2 0.2 1 632 63 63 LEU H H 9.32 0.02 1 633 63 63 LEU HA H 4.47 0.02 1 634 63 63 LEU HB2 H 1.36 0.02 2 635 63 63 LEU HB3 H 2.32 0.02 2 636 63 63 LEU HD1 H 0.95 0.02 1 637 63 63 LEU HD2 H 0.62 0.02 1 638 63 63 LEU HG H 2.14 0.02 1 639 63 63 LEU C C 177.9 0.2 1 640 63 63 LEU CA C 58.4 0.2 1 641 63 63 LEU CB C 43.6 0.2 1 642 63 63 LEU CD1 C 26.6 0.2 1 643 63 63 LEU CD2 C 24.0 0.2 1 644 63 63 LEU CG C 28.3 0.2 1 645 63 63 LEU N N 123.7 0.2 1 646 64 64 ASP H H 7.45 0.02 1 647 64 64 ASP HA H 4.05 0.02 1 648 64 64 ASP HB2 H 2.91 0.02 2 649 64 64 ASP HB3 H 3.06 0.02 2 650 64 64 ASP C C 176.8 0.2 1 651 64 64 ASP CA C 59.2 0.2 1 652 64 64 ASP CB C 43.1 0.2 1 653 64 64 ASP N N 118.2 0.2 1 654 65 65 LYS H H 7.24 0.02 1 655 65 65 LYS HA H 3.89 0.02 1 656 65 65 LYS HB2 H 1.81 0.02 2 657 65 65 LYS HB3 H 1.87 0.02 2 658 65 65 LYS HD2 H 1.64 0.02 2 659 65 65 LYS HD3 H 1.67 0.02 2 660 65 65 LYS HE2 H 2.93 0.02 2 661 65 65 LYS HE3 H 2.96 0.02 2 662 65 65 LYS HG2 H 1.34 0.02 2 663 65 65 LYS HG3 H 1.51 0.02 2 664 65 65 LYS C C 178.7 0.2 1 665 65 65 LYS CA C 59.0 0.2 1 666 65 65 LYS CB C 33.1 0.2 1 667 65 65 LYS CD C 29.3 0.2 1 668 65 65 LYS CE C 42.1 0.2 1 669 65 65 LYS CG C 25.3 0.2 1 670 65 65 LYS N N 114.6 0.2 1 671 66 66 PHE H H 7.71 0.02 1 672 66 66 PHE HA H 4.08 0.02 1 673 66 66 PHE HB2 H 2.76 0.02 2 674 66 66 PHE HB3 H 3.44 0.02 2 675 66 66 PHE HZ H 5.64 0.02 1 676 66 66 PHE C C 175.9 0.2 1 677 66 66 PHE CA C 61.3 0.2 1 678 66 66 PHE CB C 41.1 0.2 1 679 66 66 PHE CZ C 128.5 0.2 1 680 66 66 PHE N N 119.8 0.2 1 681 67 67 LEU H H 8.19 0.02 1 682 67 67 LEU HA H 3.12 0.02 1 683 67 67 LEU HB2 H 1.15 0.02 2 684 67 67 LEU HB3 H 1.74 0.02 2 685 67 67 LEU HD1 H 1.09 0.02 1 686 67 67 LEU HD2 H 0.53 0.02 1 687 67 67 LEU HG H 2.00 0.02 1 688 67 67 LEU C C 178.2 0.2 1 689 67 67 LEU CA C 56.2 0.2 1 690 67 67 LEU CB C 41.5 0.2 1 691 67 67 LEU CD1 C 25.8 0.2 1 692 67 67 LEU CD2 C 22.5 0.2 1 693 67 67 LEU CG C 27.3 0.2 1 694 67 67 LEU N N 112.1 0.2 1 695 68 68 ALA H H 7.45 0.02 1 696 68 68 ALA HA H 3.96 0.02 1 697 68 68 ALA HB H 1.21 0.02 1 698 68 68 ALA C C 178.3 0.2 1 699 68 68 ALA CA C 55.1 0.2 1 700 68 68 ALA CB C 17.8 0.2 1 701 68 68 ALA N N 119.5 0.2 1 702 69 69 ASN H H 6.13 0.02 1 703 69 69 ASN HA H 4.07 0.02 1 704 69 69 ASN HB2 H 2.71 0.02 2 705 69 69 ASN HB3 H 2.89 0.02 2 706 69 69 ASN HD21 H 6.62 0.02 2 707 69 69 ASN HD22 H 7.50 0.02 2 708 69 69 ASN C C 171.8 0.2 1 709 69 69 ASN CA C 52.3 0.2 1 710 69 69 ASN CB C 36.8 0.2 1 711 69 69 ASN CG C 177.7 0.2 1 712 69 69 ASN N N 104.5 0.2 1 713 69 69 ASN ND2 N 112.3 0.2 1 714 70 70 PRO HA H 3.47 0.02 1 715 70 70 PRO HB2 H 0.30 0.02 2 716 70 70 PRO HB3 H 0.80 0.02 2 717 70 70 PRO HD2 H 2.83 0.02 2 718 70 70 PRO HD3 H 2.95 0.02 2 719 70 70 PRO HG2 H 0.19 0.02 2 720 70 70 PRO HG3 H 0.64 0.02 2 721 70 70 PRO C C 177.0 0.2 1 722 70 70 PRO CA C 65.9 0.2 1 723 70 70 PRO CB C 30.5 0.2 1 724 70 70 PRO CD C 49.4 0.2 1 725 70 70 PRO CG C 26.7 0.2 1 726 71 71 GLN H H 7.38 0.02 1 727 71 71 GLN HA H 3.61 0.02 1 728 71 71 GLN HB2 H 1.78 0.02 2 729 71 71 GLN HB3 H 1.80 0.02 2 730 71 71 GLN HE21 H 6.72 0.02 2 731 71 71 GLN HE22 H 7.19 0.02 2 732 71 71 GLN HG2 H 2.06 0.02 2 733 71 71 GLN HG3 H 2.28 0.02 2 734 71 71 GLN C C 177.5 0.2 1 735 71 71 GLN CA C 57.3 0.2 1 736 71 71 GLN CB C 27.8 0.2 1 737 71 71 GLN CD C 179.8 0.2 1 738 71 71 GLN CG C 33.9 0.2 1 739 71 71 GLN N N 112.3 0.2 1 740 71 71 GLN NE2 N 113.2 0.2 1 741 72 72 ALA H H 6.99 0.02 1 742 72 72 ALA HA H 3.98 0.02 1 743 72 72 ALA HB H 1.13 0.02 1 744 72 72 ALA C C 178.8 0.2 1 745 72 72 ALA CA C 52.9 0.2 1 746 72 72 ALA CB C 18.6 0.2 1 747 72 72 ALA N N 118.0 0.2 1 748 73 73 ASP H H 7.55 0.02 1 749 73 73 ASP HA H 4.40 0.02 1 750 73 73 ASP HB2 H 2.87 0.02 2 751 73 73 ASP HB3 H 2.90 0.02 2 752 73 73 ASP C C 175.7 0.2 1 753 73 73 ASP CA C 55.6 0.2 1 754 73 73 ASP CB C 40.1 0.2 1 755 73 73 ASP N N 115.4 0.2 1 756 74 74 VAL H H 8.29 0.02 1 757 74 74 VAL HA H 4.00 0.02 1 758 74 74 VAL HB H 2.03 0.02 1 759 74 74 VAL HG1 H 0.59 0.02 1 760 74 74 VAL HG2 H 0.80 0.02 1 761 74 74 VAL C C 169.6 0.2 1 762 74 74 VAL CA C 58.8 0.2 1 763 74 74 VAL CB C 32.4 0.2 1 764 74 74 VAL CG1 C 21.8 0.2 1 765 74 74 VAL CG2 C 20.3 0.2 1 766 74 74 VAL N N 116.7 0.2 1 767 75 75 PRO HA H 4.46 0.02 1 768 75 75 PRO HB2 H 1.73 0.02 2 769 75 75 PRO HB3 H 2.19 0.02 2 770 75 75 PRO HD2 H 3.17 0.02 2 771 75 75 PRO HD3 H 3.38 0.02 2 772 75 75 PRO HG2 H 1.89 0.02 2 773 75 75 PRO HG3 H 1.95 0.02 2 774 75 75 PRO C C 178.9 0.2 1 775 75 75 PRO CA C 63.9 0.2 1 776 75 75 PRO CB C 31.1 0.2 1 777 75 75 PRO CD C 49.4 0.2 1 778 75 75 PRO CG C 27.5 0.2 1 779 76 76 GLY H H 8.90 0.02 1 780 76 76 GLY HA2 H 3.60 0.02 2 781 76 76 GLY HA3 H 4.27 0.02 2 782 76 76 GLY C C 176.3 0.2 1 783 76 76 GLY CA C 44.8 0.2 1 784 76 76 GLY N N 112.5 0.2 1 785 77 77 THR H H 8.38 0.02 1 786 77 77 THR HA H 4.58 0.02 1 787 77 77 THR HB H 4.22 0.02 1 788 77 77 THR HG2 H 0.76 0.02 1 789 77 77 THR C C 173.6 0.2 1 790 77 77 THR CA C 61.6 0.2 1 791 77 77 THR CB C 68.7 0.2 1 792 77 77 THR CG2 C 19.3 0.2 1 793 77 77 THR N N 117.3 0.2 1 794 78 78 LYS H H 8.26 0.02 1 795 78 78 LYS HA H 4.52 0.02 1 796 78 78 LYS HB2 H 2.20 0.02 2 797 78 78 LYS HB3 H 2.24 0.02 2 798 78 78 LYS HD2 H 2.11 0.02 2 799 78 78 LYS HD3 H 2.16 0.02 2 800 78 78 LYS HE2 H 3.32 0.02 2 801 78 78 LYS HE3 H 3.39 0.02 2 802 78 78 LYS HG2 H 1.91 0.02 2 803 78 78 LYS HG3 H 1.94 0.02 2 804 78 78 LYS C C 175.8 0.2 1 805 78 78 LYS CA C 55.5 0.2 1 806 78 78 LYS CB C 33.7 0.2 1 807 78 78 LYS CD C 29.9 0.2 1 808 78 78 LYS CE C 42.4 0.2 1 809 78 78 LYS CG C 25.4 0.2 1 810 78 78 LYS N N 124.2 0.2 1 811 79 79 MET H H 7.49 0.02 1 812 79 79 MET HA H 3.46 0.02 1 813 79 79 MET HB2 H -0.02 0.02 2 814 79 79 MET HB3 H -2.11 0.02 2 815 79 79 MET HE H -3.27 0.02 1 816 79 79 MET HG2 H -3.78 0.02 2 817 79 79 MET HG3 H -1.90 0.02 2 818 79 79 MET C C 172.4 0.2 1 819 79 79 MET CA C 53.3 0.2 1 820 79 79 MET CB C 29.4 0.2 1 821 79 79 MET CG C 27.7 0.2 1 822 79 79 MET CE C 15.6 0.2 1 823 79 79 MET N N 125.1 0.2 1 824 80 80 PRO HA H 4.23 0.02 1 825 80 80 PRO HB2 H 1.98 0.02 2 826 80 80 PRO HB3 H 2.08 0.02 2 827 80 80 PRO HD2 H 3.57 0.02 2 828 80 80 PRO HD3 H 4.96 0.02 2 829 80 80 PRO HG2 H 2.22 0.02 2 830 80 80 PRO HG3 H 2.25 0.02 2 831 80 80 PRO CA C 62.6 0.2 1 832 80 80 PRO CB C 30.3 0.2 1 833 80 80 PRO CD C 50.6 0.2 1 834 80 80 PRO CG C 27.1 0.2 1 835 81 81 TYR HA H 4.13 0.02 1 836 81 81 TYR HB2 H 0.50 0.02 2 837 81 81 TYR HB3 H 1.80 0.02 2 838 81 81 TYR HD1 H 6.51 0.02 3 839 81 81 TYR HE1 H 6.92 0.02 3 840 81 81 TYR C C 175.1 0.2 1 841 81 81 TYR CA C 57.0 0.2 1 842 81 81 TYR CB C 40.7 0.2 1 843 81 81 TYR CD1 C 132.2 0.2 3 844 81 81 TYR CE1 C 118.2 0.2 3 845 82 82 MET H H 8.27 0.02 1 846 82 82 MET HA H 3.85 0.02 1 847 82 82 MET HB2 H 2.29 0.02 2 848 82 82 MET HB3 H 2.49 0.02 2 849 82 82 MET HE H 1.93 0.02 1 850 82 82 MET HG2 H 1.73 0.02 2 851 82 82 MET HG3 H 1.84 0.02 2 852 82 82 MET C C 175.7 0.2 1 853 82 82 MET CA C 57.0 0.2 1 854 82 82 MET CB C 32.0 0.2 1 855 82 82 MET CG C 31.9 0.2 1 856 82 82 MET CE C 16.6 0.2 1 857 82 82 MET N N 125.3 0.2 1 858 83 83 GLY HA2 H 3.10 0.02 2 859 83 83 GLY HA3 H 4.23 0.02 2 860 83 83 GLY C C 171.2 0.2 1 861 83 83 GLY CA C 43.3 0.2 1 862 84 84 MET H H 8.46 0.02 1 863 84 84 MET HA H 4.52 0.02 1 864 84 84 MET HB2 H 1.77 0.02 2 865 84 84 MET HB3 H 2.56 0.02 2 866 84 84 MET HE H 2.21 0.02 1 867 84 84 MET HG2 H 2.40 0.02 2 868 84 84 MET HG3 H 2.63 0.02 2 869 84 84 MET C C 174.9 0.2 1 870 84 84 MET CA C 54.6 0.2 1 871 84 84 MET CB C 35.0 0.2 1 872 84 84 MET CG C 32.1 0.2 1 873 84 84 MET CE C 17.4 0.2 1 874 84 84 MET N N 124.9 0.2 1 875 85 85 ALA H H 8.54 0.02 1 876 85 85 ALA HA H 4.10 0.02 1 877 85 85 ALA HB H 1.37 0.02 1 878 85 85 ALA C C 178.1 0.2 1 879 85 85 ALA CA C 54.7 0.2 1 880 85 85 ALA CB C 19.5 0.2 1 881 85 85 ALA N N 128.8 0.2 1 882 86 86 ASN H H 8.35 0.02 1 883 86 86 ASN HA H 4.73 0.02 1 884 86 86 ASN HB2 H 2.75 0.02 2 885 86 86 ASN HB3 H 2.95 0.02 2 886 86 86 ASN HD21 H 7.03 0.02 2 887 86 86 ASN HD22 H 7.63 0.02 2 888 86 86 ASN C C 175.8 0.2 1 889 86 86 ASN CA C 53.4 0.2 1 890 86 86 ASN CB C 39.2 0.2 1 891 86 86 ASN CG C 176.2 0.2 1 892 86 86 ASN N N 116.7 0.2 1 893 86 86 ASN ND2 N 113.5 0.2 1 894 87 87 ALA H H 9.12 0.02 1 895 87 87 ALA HA H 3.86 0.02 1 896 87 87 ALA HB H 1.53 0.02 1 897 87 87 ALA C C 180.4 0.2 1 898 87 87 ALA CA C 55.8 0.2 1 899 87 87 ALA CB C 19.1 0.2 1 900 87 87 ALA N N 130.4 0.2 1 901 88 88 THR H H 8.27 0.02 1 902 88 88 THR HA H 4.03 0.02 1 903 88 88 THR HB H 4.37 0.02 1 904 88 88 THR HG2 H 1.32 0.02 1 905 88 88 THR C C 176.0 0.2 1 906 88 88 THR CA C 66.0 0.2 1 907 88 88 THR CB C 68.0 0.2 1 908 88 88 THR CG2 C 22.1 0.2 1 909 88 88 THR N N 115.9 0.2 1 910 89 89 ASP H H 7.55 0.02 1 911 89 89 ASP HA H 4.25 0.02 1 912 89 89 ASP HB2 H 2.88 0.02 2 913 89 89 ASP HB3 H 3.16 0.02 2 914 89 89 ASP C C 177.6 0.2 1 915 89 89 ASP CA C 57.7 0.2 1 916 89 89 ASP CB C 39.7 0.2 1 917 89 89 ASP N N 123.8 0.2 1 918 90 90 ARG H H 7.95 0.02 1 919 90 90 ARG HA H 4.11 0.02 1 920 90 90 ARG HB2 H 1.72 0.02 2 921 90 90 ARG HB3 H 2.02 0.02 2 922 90 90 ARG HD2 H 3.37 0.02 2 923 90 90 ARG HD3 H 3.46 0.02 2 924 90 90 ARG HE H 8.22 0.02 1 925 90 90 ARG HG2 H 1.34 0.02 2 926 90 90 ARG HG3 H 1.85 0.02 2 927 90 90 ARG HH11 H 6.83 0.02 1 928 90 90 ARG C C 178.2 0.2 1 929 90 90 ARG CA C 60.8 0.2 1 930 90 90 ARG CB C 31.8 0.2 1 931 90 90 ARG CD C 43.4 0.2 1 932 90 90 ARG CG C 28.9 0.2 1 933 90 90 ARG CZ C 158.8 0.2 1 934 90 90 ARG N N 117.6 0.2 1 935 90 90 ARG NE N 83.6 0.2 1 936 90 90 ARG NH1 N 70.7 0.2 1 937 91 91 ALA H H 7.99 0.02 1 938 91 91 ALA HA H 4.07 0.02 1 939 91 91 ALA HB H 1.62 0.02 1 940 91 91 ALA C C 181.1 0.2 1 941 91 91 ALA CA C 55.2 0.2 1 942 91 91 ALA CB C 17.8 0.2 1 943 91 91 ALA N N 120.7 0.2 1 944 92 92 ASP H H 8.17 0.02 1 945 92 92 ASP HA H 4.42 0.02 1 946 92 92 ASP HB2 H 2.77 0.02 2 947 92 92 ASP HB3 H 3.00 0.02 2 948 92 92 ASP C C 178.3 0.2 1 949 92 92 ASP CA C 57.9 0.2 1 950 92 92 ASP CB C 39.3 0.2 1 951 92 92 ASP N N 121.4 0.2 1 952 93 93 VAL H H 8.58 0.02 1 953 93 93 VAL HA H 3.79 0.02 1 954 93 93 VAL HB H 2.41 0.02 1 955 93 93 VAL HG1 H 1.39 0.02 1 956 93 93 VAL HG2 H 1.40 0.02 1 957 93 93 VAL C C 178.2 0.2 1 958 93 93 VAL CA C 67.8 0.2 1 959 93 93 VAL CB C 31.7 0.2 1 960 93 93 VAL CG1 C 22.9 0.2 1 961 93 93 VAL CG2 C 25.4 0.2 1 962 93 93 VAL N N 122.5 0.2 1 963 94 94 VAL H H 8.98 0.02 1 964 94 94 VAL HA H 3.55 0.02 1 965 94 94 VAL HB H 2.36 0.02 1 966 94 94 VAL HG1 H 1.20 0.02 1 967 94 94 VAL HG2 H 1.24 0.02 1 968 94 94 VAL C C 177.0 0.2 1 969 94 94 VAL CA C 68.3 0.2 1 970 94 94 VAL CB C 31.7 0.2 1 971 94 94 VAL CG1 C 22.3 0.2 1 972 94 94 VAL CG2 C 24.7 0.2 1 973 94 94 VAL N N 121.6 0.2 1 974 95 95 ALA H H 8.06 0.02 1 975 95 95 ALA HA H 4.14 0.02 1 976 95 95 ALA HB H 1.48 0.02 1 977 95 95 ALA C C 180.8 0.2 1 978 95 95 ALA CA C 54.8 0.2 1 979 95 95 ALA CB C 18.3 0.2 1 980 95 95 ALA N N 121.2 0.2 1 981 96 96 TYR H H 8.13 0.02 1 982 96 96 TYR HA H 4.40 0.02 1 983 96 96 TYR HB2 H 3.19 0.02 2 984 96 96 TYR HB3 H 3.34 0.02 2 985 96 96 TYR HD1 H 6.67 0.02 3 986 96 96 TYR C C 178.8 0.2 1 987 96 96 TYR CA C 61.0 0.2 1 988 96 96 TYR CB C 37.4 0.2 1 989 96 96 TYR CD1 C 132.1 0.2 3 990 96 96 TYR N N 118.4 0.2 1 991 97 97 LEU H H 9.08 0.02 1 992 97 97 LEU HA H 3.53 0.02 1 993 97 97 LEU HB2 H 1.28 0.02 2 994 97 97 LEU HB3 H 2.28 0.02 2 995 97 97 LEU HD1 H 1.28 0.02 1 996 97 97 LEU HD2 H 0.81 0.02 1 997 97 97 LEU HG H 2.31 0.02 1 998 97 97 LEU C C 179.3 0.2 1 999 97 97 LEU CA C 57.9 0.2 1 1000 97 97 LEU CB C 40.8 0.2 1 1001 97 97 LEU CD1 C 26.7 0.2 1 1002 97 97 LEU CD2 C 23.2 0.2 1 1003 97 97 LEU CG C 26.7 0.2 1 1004 97 97 LEU N N 122.3 0.2 1 1005 98 98 GLN H H 8.01 0.02 1 1006 98 98 GLN HA H 3.33 0.02 1 1007 98 98 GLN HB2 H 1.65 0.02 2 1008 98 98 GLN HB3 H 1.81 0.02 2 1009 98 98 GLN HE21 H 6.54 0.02 2 1010 98 98 GLN HE22 H 6.68 0.02 2 1011 98 98 GLN HG2 H 1.24 0.02 2 1012 98 98 GLN HG3 H 1.50 0.02 2 1013 98 98 GLN C C 176.6 0.2 1 1014 98 98 GLN CA C 58.4 0.2 1 1015 98 98 GLN CB C 28.5 0.2 1 1016 98 98 GLN CD C 179.4 0.2 1 1017 98 98 GLN CG C 33.6 0.2 1 1018 98 98 GLN N N 117.6 0.2 1 1019 98 98 GLN NE2 N 109.5 0.2 1 1020 99 99 THR H H 7.51 0.02 1 1021 99 99 THR HA H 4.21 0.02 1 1022 99 99 THR HB H 4.30 0.02 1 1023 99 99 THR HG2 H 1.38 0.02 1 1024 99 99 THR C C 175.0 0.2 1 1025 99 99 THR CA C 62.5 0.2 1 1026 99 99 THR CB C 70.1 0.2 1 1027 99 99 THR CG2 C 21.5 0.2 1 1028 99 99 THR N N 107.8 0.2 1 1029 100 100 LEU H H 6.90 0.02 1 1030 100 100 LEU HA H 4.16 0.02 1 1031 100 100 LEU HB2 H 1.22 0.02 2 1032 100 100 LEU HB3 H 1.91 0.02 2 1033 100 100 LEU HD1 H 0.18 0.02 1 1034 100 100 LEU HD2 H 0.13 0.02 1 1035 100 100 LEU HG H 1.25 0.02 1 1036 100 100 LEU C C 177.5 0.2 1 1037 100 100 LEU CA C 54.3 0.2 1 1038 100 100 LEU CB C 40.4 0.2 1 1039 100 100 LEU CD1 C 26.0 0.2 1 1040 100 100 LEU CD2 C 20.4 0.2 1 1041 100 100 LEU CG C 25.3 0.2 1 1042 100 100 LEU N N 120.0 0.2 1 1043 101 101 GLY H H 8.19 0.02 1 1044 101 101 GLY HA2 H 3.80 0.02 2 1045 101 101 GLY HA3 H 4.10 0.02 2 1046 101 101 GLY C C 172.8 0.2 1 1047 101 101 GLY CA C 45.1 0.2 1 1048 101 101 GLY N N 113.4 0.2 1 1049 102 102 LYS H H 7.86 0.02 1 1050 102 102 LYS HA H 4.02 0.02 1 1051 102 102 LYS C C 180.9 0.2 1 1052 102 102 LYS CA C 57.6 0.2 1 1053 102 102 LYS CB C 33.8 0.2 1 1054 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 1H-15N 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' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 3.69 0.02 2 2 999 1 HEM HAA2 H 4.30 0.02 2 3 999 1 HEM HAB H 5.12 0.02 1 4 999 1 HEM HAC H 5.86 0.02 1 5 999 1 HEM HAD1 H 4.22 0.02 1 6 999 1 HEM HAD2 H 4.44 0.02 1 7 999 1 HEM HBA1 H 2.60 0.02 1 8 999 1 HEM HBA2 H 3.10 0.02 1 9 999 1 HEM HBB H 1.58 0.02 1 10 999 1 HEM HBC H 2.44 0.02 1 11 999 1 HEM HBD1 H 2.74 0.02 2 12 999 1 HEM HBD2 H 3.62 0.02 2 13 999 1 HEM HHA H 9.55 0.02 1 14 999 1 HEM HHB H 9.02 0.02 1 15 999 1 HEM HHC H 9.27 0.02 1 16 999 1 HEM HHD H 9.22 0.02 1 17 999 1 HEM HMA H 2.18 0.02 1 18 999 1 HEM HMB H 3.47 0.02 1 19 999 1 HEM HMC H 3.85 0.02 1 20 999 1 HEM HMD H 3.72 0.02 1 21 999 1 HEM CAA C 24.9 0.2 1 22 999 1 HEM CAB C 36.2 0.2 1 23 999 1 HEM CAC C 39.0 0.2 1 24 999 1 HEM CAD C 25.7 0.2 1 25 999 1 HEM CBA C 43.5 0.2 1 26 999 1 HEM CBB C 23.7 0.2 1 27 999 1 HEM CBC C 23.2 0.2 1 28 999 1 HEM CBD C 45.8 0.2 1 29 999 1 HEM CHA C 98.1 0.2 1 30 999 1 HEM CHB C 99.8 0.2 1 31 999 1 HEM CHC C 99.8 0.2 1 32 999 1 HEM CHD C 97.6 0.2 1 33 999 1 HEM CMA C 12.4 0.2 1 34 999 1 HEM CMB C 15.6 0.2 1 35 999 1 HEM CMC C 15.1 0.2 1 36 999 1 HEM CMD C 14.4 0.2 1 stop_ save_