data_16473 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Seattle Structural Genomics Center for Infectious Disease(SSGCID)target MytuD.01635a ; _BMRB_accession_number 16473 _BMRB_flat_file_name bmr16473.str _Entry_type original _Submission_date 2009-08-28 _Accession_date 2009-08-28 _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 Buchko Garry W. . 2 Hewitt Stephan N. . 3 Napuli Alberto J. . 4 'Van Voorhis' Wesley C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 351 "13C chemical shifts" 265 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-06 update author 'update entry title' 2009-09-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of zinc-associated rubredoxin B (Rv3250c) from Mycobacterium tuberculosis.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Hewitt Stephan N. . 3 Napuli Alberto J. . 4 'Van Voorhis' Wesley C. . 5 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv3250c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv3250c $Rv3250c 'ZINC ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Zinc bound to side chain of the four cysteine residues.' save_ ######################## # Monomeric polymers # ######################## save_Rv3250c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv3250c _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function Rubredoxin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MAHHHHHHMGTLEAQTQGPG SMNDYKLFRCIQCGFEYDEA LGWPEDGIAAGTRWDDIPDD WSCPDCGAAKSDFEMVEVAR S ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 GLY 11 THR 12 LEU 13 GLU 14 ALA 15 GLN 16 THR 17 GLN 18 GLY 19 PRO 20 GLY 21 SER 22 MET 23 ASN 24 ASP 25 TYR 26 LYS 27 LEU 28 PHE 29 ARG 30 CYS 31 ILE 32 GLN 33 CYS 34 GLY 35 PHE 36 GLU 37 TYR 38 ASP 39 GLU 40 ALA 41 LEU 42 GLY 43 TRP 44 PRO 45 GLU 46 ASP 47 GLY 48 ILE 49 ALA 50 ALA 51 GLY 52 THR 53 ARG 54 TRP 55 ASP 56 ASP 57 ILE 58 PRO 59 ASP 60 ASP 61 TRP 62 SER 63 CYS 64 PRO 65 ASP 66 CYS 67 GLY 68 ALA 69 ALA 70 LYS 71 SER 72 ASP 73 PHE 74 GLU 75 MET 76 VAL 77 GLU 78 VAL 79 ALA 80 ARG 81 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 PDB 2KN9 "Solution Structure Of Zinc-Substituted Rubredoxin B (Rv3250c) From Mycobacterium Tuberculosis. Seattle Structural Genomics Cent" 100.00 81 100.00 100.00 4.24e-53 DBJ BAH27553 "putative rubredoxin RubB [Mycobacterium bovis BCG str. Tokyo 172]" 74.07 60 100.00 100.00 2.70e-36 DBJ BAL67338 "rubredoxin [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 74.07 60 100.00 100.00 2.70e-36 DBJ BAQ07436 "rubredoxin [Mycobacterium tuberculosis str. Kurono]" 74.07 60 100.00 100.00 2.70e-36 DBJ GAA46892 "rubredoxin [Mycobacterium tuberculosis NCGM2209]" 74.07 60 100.00 100.00 2.70e-36 EMBL CAL73268 "Probable rubredoxin rubB [Mycobacterium bovis BCG str. Pasteur 1173P2]" 74.07 60 100.00 100.00 2.70e-36 EMBL CCC28331 "putative rubredoxin RUBB [Mycobacterium africanum GM041182]" 74.07 60 100.00 100.00 2.70e-36 EMBL CCC45600 "putative rubredoxin RUBB [Mycobacterium canettii CIPT 140010059]" 74.07 60 100.00 100.00 2.70e-36 EMBL CCC65856 "probable rubredoxin rubB [Mycobacterium bovis BCG str. Moreau RDJ]" 74.07 60 100.00 100.00 2.70e-36 EMBL CCE38704 "rubB [Mycobacterium tuberculosis UT205]" 74.07 60 100.00 100.00 2.70e-36 GB AAK47690 "rubredoxin [Mycobacterium tuberculosis CDC1551]" 74.07 60 100.00 100.00 2.70e-36 GB ABQ75074 "rubredoxin RubB [Mycobacterium tuberculosis H37Ra]" 74.07 60 100.00 100.00 2.70e-36 GB ABR07604 "rubredoxin rubB [Mycobacterium tuberculosis F11]" 74.07 60 100.00 100.00 2.70e-36 GB ACT26398 "rubredoxin rubB [Mycobacterium tuberculosis KZN 1435]" 74.07 60 100.00 100.00 2.70e-36 GB AEB05450 "rubredoxin rubB [Mycobacterium tuberculosis KZN 4207]" 74.07 60 100.00 100.00 2.70e-36 REF NP_217767 "rubredoxin RubB [Mycobacterium tuberculosis H37Rv]" 74.07 60 100.00 100.00 2.70e-36 REF NP_856923 "rubredoxin RubB [Mycobacterium bovis AF2122/97]" 74.07 60 100.00 100.00 2.70e-36 REF WP_003417044 "MULTISPECIES: rubredoxin RubB [Mycobacterium]" 74.07 60 100.00 100.00 2.70e-36 REF WP_015303785 "rubredoxin RubB [Mycobacterium canettii]" 74.07 60 98.33 100.00 8.25e-36 REF WP_031712016 "rubredoxin [Mycobacterium tuberculosis]" 74.07 60 98.33 98.33 2.45e-35 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $Rv3250c 'Mycobacterium tuberculosis' 83332 Bacteria . Mycobacterium tuberculosis H37Rv Rv2350c 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 $Rv3250c 'recombinant technology' . Escherichia coli BL21(DE3) AVA0421 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 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' $Rv3250c 1-2 mM '[U-98% 13C; U-98% 15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' $Rv3250c 1-2 mM '[U-98% 13C; U-98% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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_ ############################# # 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_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_Deuterium_exchange_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'Deuterium exchange' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.005 M pH 7.1 0.1 pH pressure 1 . atm temperature 293 0.1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix $SPARKY stop_ loop_ _Experiment_label '3D C(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv3250c _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 9 9 MET C C 176.5 0.2 1 2 9 9 MET CA C 55.5 0.2 1 3 9 9 MET CB C 31.9 0.2 1 4 10 10 GLY H H 8.49 0.02 1 5 10 10 GLY HA2 H 4.01 0.02 2 6 10 10 GLY HA3 H 4.01 0.02 2 7 10 10 GLY C C 174.2 0.2 1 8 10 10 GLY CA C 45.3 0.2 1 9 10 10 GLY N N 110.1 0.2 1 10 11 11 THR H H 8.10 0.02 1 11 11 11 THR HA H 4.33 0.02 1 12 11 11 THR HB H 4.24 0.02 1 13 11 11 THR HG2 H 1.21 0.02 1 14 11 11 THR C C 174.7 0.2 1 15 11 11 THR CA C 62.0 0.2 1 16 11 11 THR CB C 69.7 0.2 1 17 11 11 THR CG2 C 21.8 0.2 1 18 11 11 THR N N 113.9 0.2 1 19 12 12 LEU H H 8.39 0.02 1 20 12 12 LEU N N 124.3 0.2 1 21 13 13 GLU H H 8.44 0.02 1 22 13 13 GLU HA H 4.21 0.02 1 23 13 13 GLU HB2 H 2.02 0.02 2 24 13 13 GLU HB3 H 1.93 0.02 2 25 13 13 GLU HG2 H 2.26 0.02 2 26 13 13 GLU HG3 H 2.26 0.02 2 27 13 13 GLU C C 176.3 0.2 1 28 13 13 GLU CA C 56.9 0.2 1 29 13 13 GLU CB C 30.1 0.2 1 30 13 13 GLU CG C 36.3 0.2 1 31 13 13 GLU N N 121.7 0.2 1 32 14 14 ALA H H 8.28 0.02 1 33 14 14 ALA HA H 4.27 0.02 1 34 14 14 ALA HB H 1.40 0.02 1 35 14 14 ALA C C 177.8 0.2 1 36 14 14 ALA CA C 52.7 0.2 1 37 14 14 ALA CB C 19.1 0.2 1 38 14 14 ALA N N 124.4 0.2 1 39 15 15 GLN H H 8.36 0.02 1 40 15 15 GLN HA H 4.38 0.02 1 41 15 15 GLN HB2 H 2.15 0.02 2 42 15 15 GLN HB3 H 2.02 0.02 2 43 15 15 GLN HG2 H 2.40 0.02 2 44 15 15 GLN HG3 H 2.40 0.02 2 45 15 15 GLN C C 176.3 0.2 1 46 15 15 GLN CA C 55.9 0.2 1 47 15 15 GLN CB C 29.4 0.2 1 48 15 15 GLN CG C 33.9 0.2 1 49 15 15 GLN N N 119.1 0.2 1 50 16 16 THR H H 8.19 0.02 1 51 16 16 THR CA C 62.1 0.2 1 52 16 16 THR CB C 69.8 0.2 1 53 16 16 THR N N 115.0 0.2 1 54 17 17 GLN H H 8.43 0.02 1 55 17 17 GLN HA H 4.43 0.02 1 56 17 17 GLN HB2 H 1.55 0.02 2 57 17 17 GLN HB3 H 1.55 0.02 2 58 17 17 GLN C C 175.9 0.2 1 59 17 17 GLN CA C 55.7 0.2 1 60 17 17 GLN CB C 29.3 0.2 1 61 17 17 GLN CG C 33.7 0.2 1 62 17 17 GLN N N 122.5 0.2 1 63 18 18 GLY H H 8.36 0.02 1 64 18 18 GLY HA2 H 4.08 0.02 2 65 18 18 GLY HA3 H 4.08 0.02 2 66 18 18 GLY CA C 44.6 0.2 1 67 18 18 GLY N N 110.3 0.2 1 68 19 19 PRO HA H 4.44 0.02 1 69 19 19 PRO HB2 H 2.30 0.02 2 70 19 19 PRO HB3 H 1.99 0.02 2 71 19 19 PRO HD2 H 3.66 0.02 2 72 19 19 PRO HD3 H 3.64 0.02 2 73 19 19 PRO HG2 H 2.30 0.02 2 74 19 19 PRO HG3 H 2.04 0.02 2 75 19 19 PRO C C 177.7 0.2 1 76 19 19 PRO CA C 63.6 0.2 1 77 19 19 PRO CB C 32.1 0.2 1 78 19 19 PRO CD C 49.8 0.2 1 79 19 19 PRO CG C 27.1 0.2 1 80 20 20 GLY H H 8.64 0.02 1 81 20 20 GLY HA2 H 3.98 0.02 2 82 20 20 GLY HA3 H 3.98 0.02 2 83 20 20 GLY C C 174.2 0.2 1 84 20 20 GLY CA C 45.3 0.2 1 85 20 20 GLY N N 109.6 0.2 1 86 21 21 SER H H 8.17 0.02 1 87 21 21 SER HA H 4.43 0.02 1 88 21 21 SER HB2 H 3.89 0.02 2 89 21 21 SER HB3 H 3.85 0.02 2 90 21 21 SER CA C 58.5 0.2 1 91 21 21 SER CB C 63.8 0.2 1 92 21 21 SER N N 115.4 0.2 1 93 22 22 MET H H 8.44 0.02 1 94 22 22 MET HA H 4.52 0.02 1 95 22 22 MET CA C 55.5 0.2 1 96 22 22 MET N N 122.1 0.2 1 97 23 23 ASN HA H 4.67 0.02 1 98 23 23 ASN HB2 H 2.61 0.02 2 99 23 23 ASN HB3 H 2.61 0.02 2 100 23 23 ASN C C 174.6 0.2 1 101 23 23 ASN CA C 52.9 0.2 1 102 23 23 ASN CB C 39.1 0.2 1 103 24 24 ASP H H 8.15 0.02 1 104 24 24 ASP HA H 4.55 0.02 1 105 24 24 ASP HB2 H 2.59 0.02 2 106 24 24 ASP HB3 H 2.55 0.02 2 107 24 24 ASP C C 176.4 0.2 1 108 24 24 ASP CA C 53.6 0.2 1 109 24 24 ASP CB C 40.7 0.2 1 110 24 24 ASP N N 121.4 0.2 1 111 25 25 TYR H H 8.21 0.02 1 112 25 25 TYR HB2 H 3.16 0.02 2 113 25 25 TYR HB3 H 2.97 0.02 2 114 25 25 TYR HD1 H 7.24 0.02 3 115 25 25 TYR HD2 H 7.24 0.02 3 116 25 25 TYR HE1 H 6.80 0.02 3 117 25 25 TYR HE2 H 6.80 0.02 3 118 25 25 TYR C C 176.6 0.2 1 119 25 25 TYR CA C 58.6 0.2 1 120 25 25 TYR CB C 39.4 0.2 1 121 25 25 TYR CD1 C 132.7 0.2 3 122 25 25 TYR CD2 C 132.7 0.2 3 123 25 25 TYR CE1 C 117.8 0.2 3 124 25 25 TYR CE2 C 117.8 0.2 3 125 25 25 TYR N N 120.5 0.2 1 126 26 26 LYS H H 9.78 0.2 1 127 26 26 LYS HA H 4.50 0.02 1 128 26 26 LYS HB2 H 1.84 0.02 2 129 26 26 LYS HB3 H 1.61 0.02 2 130 26 26 LYS C C 173.5 0.2 1 131 26 26 LYS CA C 54.7 0.2 1 132 26 26 LYS CB C 36.2 0.2 1 133 26 26 LYS N N 125.8 0.2 1 134 27 27 LEU H H 8.11 0.02 1 135 27 27 LEU N N 121.2 0.2 1 136 28 28 PHE H H 9.47 0.02 1 137 28 28 PHE HB2 H 2.45 0.02 2 138 28 28 PHE HB3 H 2.14 0.02 2 139 28 28 PHE HD1 H 6.41 0.02 3 140 28 28 PHE HD2 H 6.41 0.02 3 141 28 28 PHE HE1 H 6.98 0.02 3 142 28 28 PHE HE2 H 6.98 0.02 3 143 28 28 PHE C C 174.4 0.2 1 144 28 28 PHE CA C 56.5 0.2 1 145 28 28 PHE CB C 43.1 0.2 1 146 28 28 PHE CD1 C 129.8 0.2 3 147 28 28 PHE CD2 C 129.8 0.2 3 148 28 28 PHE CE1 C 129.2 0.2 3 149 28 28 PHE CE2 C 129.2 0.2 3 150 28 28 PHE N N 122.6 0.2 1 151 29 29 ARG H H 9.38 0.02 1 152 29 29 ARG HA H 5.48 0.02 1 153 29 29 ARG HB2 H 1.64 0.02 2 154 29 29 ARG HB3 H 1.44 0.02 2 155 29 29 ARG HD2 H 3.18 0.02 2 156 29 29 ARG HD3 H 3.11 0.02 2 157 29 29 ARG HG2 H 1.40 0.02 2 158 29 29 ARG HG3 H 1.40 0.02 2 159 29 29 ARG CA C 53.8 0.2 1 160 29 29 ARG CB C 35.1 0.2 1 161 29 29 ARG CD C 43.7 0.2 1 162 29 29 ARG CG C 26.7 0.2 1 163 29 29 ARG N N 122.8 0.2 1 164 30 30 CYS H H 9.47 0.02 1 165 30 30 CYS HA H 3.11 0.02 1 166 30 30 CYS HB2 H 2.94 0.02 2 167 30 30 CYS HB3 H 2.34 0.02 2 168 30 30 CYS C C 178.4 0.2 1 169 30 30 CYS CA C 59.8 0.2 1 170 30 30 CYS CB C 30.9 0.2 1 171 30 30 CYS N N 133.2 0.2 1 172 31 31 ILE H H 8.86 0.02 1 173 31 31 ILE HA H 3.91 0.02 1 174 31 31 ILE HB H 1.95 0.02 1 175 31 31 ILE HD1 H 0.83 0.02 1 176 31 31 ILE HG12 H 1.37 0.02 2 177 31 31 ILE HG13 H 1.37 0.02 2 178 31 31 ILE HG2 H 0.92 0.02 1 179 31 31 ILE C C 176.5 0.2 1 180 31 31 ILE CA C 63.7 0.2 1 181 31 31 ILE CB C 38.2 0.2 1 182 31 31 ILE CD1 C 13.9 0.2 1 183 31 31 ILE CG1 C 27.4 0.2 1 184 31 31 ILE CG2 C 17.3 0.2 1 185 31 31 ILE N N 129.5 0.2 1 186 32 32 GLN H H 8.98 0.02 1 187 32 32 GLN HA H 4.34 0.02 1 188 32 32 GLN HB2 H 2.22 0.02 2 189 32 32 GLN HB3 H 2.22 0.02 2 190 32 32 GLN HE21 H 7.75 0.02 2 191 32 32 GLN HE22 H 6.81 0.02 2 192 32 32 GLN HG2 H 2.33 0.02 2 193 32 32 GLN HG3 H 2.27 0.02 2 194 32 32 GLN C C 178.1 0.2 1 195 32 32 GLN CA C 57.7 0.2 1 196 32 32 GLN CB C 29.0 0.2 1 197 32 32 GLN CG C 33.3 0.2 1 198 32 32 GLN N N 122.3 0.2 1 199 32 32 GLN NE2 N 112.1 0.2 1 200 33 33 CYS H H 9.16 0.02 1 201 33 33 CYS HA H 5.05 0.02 1 202 33 33 CYS HB2 H 3.25 0.02 2 203 33 33 CYS HB3 H 2.42 0.02 2 204 33 33 CYS C C 176.9 0.2 1 205 33 33 CYS CA C 58.8 0.2 1 206 33 33 CYS CB C 33.9 0.2 1 207 33 33 CYS N N 120.7 0.2 1 208 34 34 GLY H H 7.98 0.02 1 209 34 34 GLY HA2 H 4.28 0.02 2 210 34 34 GLY HA3 H 3.61 0.02 2 211 34 34 GLY C C 173.6 0.2 1 212 34 34 GLY CA C 45.9 0.2 1 213 34 34 GLY N N 112.8 0.2 1 214 35 35 PHE H H 9.19 0.02 1 215 35 35 PHE HA H 4.06 0.02 1 216 35 35 PHE HB2 H 3.14 0.02 2 217 35 35 PHE HB3 H 3.10 0.02 2 218 35 35 PHE HD1 H 7.33 0.02 3 219 35 35 PHE HD2 H 7.33 0.02 3 220 35 35 PHE HE1 H 6.98 0.02 3 221 35 35 PHE HE2 H 6.98 0.02 3 222 35 35 PHE HZ H 5.78 0.02 1 223 35 35 PHE C C 173.8 0.2 1 224 35 35 PHE CA C 60.7 0.2 1 225 35 35 PHE CB C 41.3 0.2 1 226 35 35 PHE CD1 C 130.9 0.2 3 227 35 35 PHE CD2 C 130.9 0.2 3 228 35 35 PHE CE1 C 130.5 0.02 3 229 35 35 PHE CE2 C 130.5 0.02 3 230 35 35 PHE CZ C 129.1 0.2 1 231 35 35 PHE N N 128.0 0.2 1 232 36 36 GLU H H 7.33 0.02 1 233 36 36 GLU HA H 5.27 0.02 1 234 36 36 GLU HB2 H 1.67 0.02 2 235 36 36 GLU HB3 H 1.63 0.02 2 236 36 36 GLU HG2 H 2.48 0.02 2 237 36 36 GLU HG3 H 1.83 0.02 2 238 36 36 GLU C C 174.4 0.2 1 239 36 36 GLU CA C 54.2 0.2 1 240 36 36 GLU CB C 32.3 0.2 1 241 36 36 GLU CG C 37.0 0.2 1 242 36 36 GLU N N 125.5 0.2 1 243 37 37 TYR H H 9.52 0.02 1 244 37 37 TYR HA H 4.76 0.02 1 245 37 37 TYR HB2 H 3.10 0.02 2 246 37 37 TYR HB3 H 3.10 0.02 2 247 37 37 TYR HD1 H 7.08 0.02 3 248 37 37 TYR HD2 H 7.08 0.02 3 249 37 37 TYR HE1 H 6.52 0.02 3 250 37 37 TYR HE2 H 6.52 0.02 3 251 37 37 TYR C C 172.3 0.2 1 252 37 37 TYR CA C 56.9 0.2 1 253 37 37 TYR CB C 41.4 0.2 1 254 37 37 TYR CD1 C 133.4 0.2 3 255 37 37 TYR CD2 C 133.4 0.2 3 256 37 37 TYR CE1 C 116.9 0.2 3 257 37 37 TYR CE2 C 116.9 0.2 3 258 37 37 TYR N N 124.6 0.2 1 259 38 38 ASP H H 9.15 0.02 1 260 38 38 ASP HA H 5.03 0.02 1 261 38 38 ASP HB2 H 2.84 0.02 2 262 38 38 ASP HB3 H 2.29 0.02 2 263 38 38 ASP C C 177.4 0.2 1 264 38 38 ASP CA C 51.5 0.2 1 265 38 38 ASP CB C 43.3 0.2 1 266 38 38 ASP N N 129.4 0.2 1 267 39 39 GLU H H 8.90 0.02 1 268 39 39 GLU HA H 3.95 0.02 1 269 39 39 GLU HB2 H 2.48 0.02 2 270 39 39 GLU HB3 H 2.04 0.02 2 271 39 39 GLU HG2 H 3.23 0.02 2 272 39 39 GLU HG3 H 3.09 0.02 2 273 39 39 GLU C C 177.1 0.2 1 274 39 39 GLU CA C 58.7 0.2 1 275 39 39 GLU CB C 32.5 0.2 1 276 39 39 GLU CG C 37.9 0.2 1 277 39 39 GLU N N 125.3 0.2 1 278 40 40 ALA H H 8.41 0.02 1 279 40 40 ALA HA H 2.74 0.02 1 280 40 40 ALA HB H 1.12 0.02 1 281 40 40 ALA C C 178.8 0.2 1 282 40 40 ALA CA C 54.1 0.2 1 283 40 40 ALA CB C 19.1 0.2 1 284 40 40 ALA N N 114.8 0.2 1 285 41 41 LEU H H 7.12 0.02 1 286 41 41 LEU N N 114.7 0.2 1 287 42 42 GLY H H 8.09 0.02 1 288 42 42 GLY HA2 H 4.16 0.02 2 289 42 42 GLY HA3 H 3.78 0.02 2 290 42 42 GLY C C 173.8 0.2 1 291 42 42 GLY CA C 44.7 0.2 1 292 42 42 GLY N N 104.9 0.2 1 293 43 43 TRP H H 8.88 0.02 1 294 43 43 TRP HA H 5.42 0.02 1 295 43 43 TRP HB2 H 3.67 0.02 2 296 43 43 TRP HB3 H 3.49 0.02 2 297 43 43 TRP HD1 H 7.72 0.02 1 298 43 43 TRP HE1 H 10.52 0.02 1 299 43 43 TRP HE3 H 8.42 0.02 1 300 43 43 TRP HH2 H 7.56 0.02 1 301 43 43 TRP HZ2 H 7.69 0.02 1 302 43 43 TRP HZ3 H 7.53 0.02 1 303 43 43 TRP CA C 55.1 0.2 1 304 43 43 TRP CB C 30.1 0.2 1 305 43 43 TRP CD1 C 127.4 0.2 1 306 43 43 TRP CE3 C 121.6 0.2 1 307 43 43 TRP CH2 C 125.5 0.2 1 308 43 43 TRP CZ2 C 115.5 0.2 1 309 43 43 TRP CZ3 C 123.1 0.2 1 310 43 43 TRP N N 118.1 0.2 1 311 43 43 TRP NE1 N 129.9 0.2 1 312 44 44 PRO HA H 3.97 0.02 1 313 44 44 PRO HB2 H 2.29 0.02 2 314 44 44 PRO HB3 H 1.83 0.02 2 315 44 44 PRO HD2 H 3.68 0.02 2 316 44 44 PRO HD3 H 3.61 0.02 2 317 44 44 PRO HG2 H 1.99 0.02 2 318 44 44 PRO HG3 H 1.99 0.02 2 319 44 44 PRO C C 179.5 0.2 1 320 44 44 PRO CA C 65.4 0.2 1 321 44 44 PRO CB C 32.0 0.2 1 322 44 44 PRO CD C 50.8 0.2 1 323 44 44 PRO CG C 27.2 0.2 1 324 45 45 GLU H H 8.41 0.02 1 325 45 45 GLU HA H 3.94 0.02 1 326 45 45 GLU HB2 H 1.71 0.02 2 327 45 45 GLU HB3 H 1.61 0.02 2 328 45 45 GLU HG2 H 2.15 0.02 2 329 45 45 GLU HG3 H 2.15 0.02 2 330 45 45 GLU C C 177.3 0.2 1 331 45 45 GLU CA C 59.5 0.2 1 332 45 45 GLU CB C 29.1 0.2 1 333 45 45 GLU CG C 36.8 0.2 1 334 45 45 GLU N N 120.5 0.2 1 335 46 46 ASP H H 7.48 0.02 1 336 46 46 ASP HA H 5.33 0.02 1 337 46 46 ASP HB2 H 3.54 0.02 2 338 46 46 ASP HB3 H 2.89 0.02 2 339 46 46 ASP C C 176.3 0.2 1 340 46 46 ASP CA C 53.8 0.2 1 341 46 46 ASP CB C 43.1 0.2 1 342 46 46 ASP N N 115.5 0.2 1 343 47 47 GLY H H 8.22 0.02 1 344 47 47 GLY HA2 H 4.08 0.02 2 345 47 47 GLY HA3 H 3.76 0.02 2 346 47 47 GLY C C 174.0 0.2 1 347 47 47 GLY CA C 45.9 0.2 1 348 47 47 GLY N N 108.0 0.2 1 349 48 48 ILE H H 7.20 0.02 1 350 48 48 ILE HA H 4.10 0.02 1 351 48 48 ILE HB H 1.89 0.02 1 352 48 48 ILE HD1 H 0.30 0.02 1 353 48 48 ILE HG12 H 1.33 0.02 2 354 48 48 ILE HG13 H 0.78 0.02 2 355 48 48 ILE HG2 H 0.88 0.02 1 356 48 48 ILE C C 175.5 0.2 1 357 48 48 ILE CA C 60.2 0.2 1 358 48 48 ILE CB C 37.1 0.2 1 359 48 48 ILE CD1 C 12.6 0.02 1 360 48 48 ILE CG1 C 26.9 0.2 1 361 48 48 ILE CG2 C 18.3 0.2 1 362 48 48 ILE N N 121.3 0.2 1 363 49 49 ALA H H 8.38 0.02 1 364 49 49 ALA HA H 4.14 0.02 1 365 49 49 ALA HB H 1.34 0.02 1 366 49 49 ALA C C 178.5 0.2 1 367 49 49 ALA CA C 52.2 0.2 1 368 49 49 ALA CB C 19.4 0.2 1 369 49 49 ALA N N 130.7 0.2 1 370 50 50 ALA H H 8.79 0.02 1 371 50 50 ALA HA H 3.39 0.02 1 372 50 50 ALA HB H 1.31 0.02 1 373 50 50 ALA C C 177.7 0.2 1 374 50 50 ALA CA C 54.1 0.2 1 375 50 50 ALA CB C 17.7 0.02 1 376 50 50 ALA N N 125.0 0.2 1 377 51 51 GLY H H 7.57 0.02 1 378 51 51 GLY HA2 H 4.17 0.02 2 379 51 51 GLY HA3 H 3.35 0.02 2 380 51 51 GLY C C 174.3 0.2 1 381 51 51 GLY CA C 45.1 0.2 1 382 51 51 GLY N N 112.0 0.2 1 383 52 52 THR H H 7.34 0.02 1 384 52 52 THR HA H 4.17 0.02 1 385 52 52 THR HB H 4.05 0.02 1 386 52 52 THR HG2 H 1.09 0.02 1 387 52 52 THR C C 174.2 0.2 1 388 52 52 THR CA C 64.0 0.2 1 389 52 52 THR CB C 67.8 0.2 1 390 52 52 THR CG2 C 21.2 0.2 1 391 52 52 THR N N 116.1 0.2 1 392 53 53 ARG H H 9.34 0.02 1 393 53 53 ARG HA H 4.36 0.02 1 394 53 53 ARG HB2 H 2.14 0.02 2 395 53 53 ARG HB3 H 1.92 0.02 2 396 53 53 ARG HD2 H 3.31 0.02 2 397 53 53 ARG HD3 H 3.31 0.02 2 398 53 53 ARG HG2 H 1.97 0.02 2 399 53 53 ARG HG3 H 1.97 0.02 2 400 53 53 ARG C C 177.6 0.2 1 401 53 53 ARG CA C 54.7 0.2 1 402 53 53 ARG CB C 30.3 0.2 1 403 53 53 ARG CD C 43.6 0.2 1 404 53 53 ARG CG C 27.6 0.2 1 405 53 53 ARG N N 129.1 0.2 1 406 54 54 TRP H H 10.28 0.02 1 407 54 54 TRP HA H 3.91 0.02 1 408 54 54 TRP HB2 H 3.00 0.02 2 409 54 54 TRP HB3 H 2.68 0.02 2 410 54 54 TRP HD1 H 6.64 0.02 1 411 54 54 TRP HE1 H 9.54 0.02 1 412 54 54 TRP HE3 H 6.41 0.02 1 413 54 54 TRP HH2 H 5.54 0.02 1 414 54 54 TRP HZ2 H 7.33 0.02 1 415 54 54 TRP HZ3 H 5.82 0.02 1 416 54 54 TRP C C 178.9 0.2 1 417 54 54 TRP CA C 60.1 0.2 1 418 54 54 TRP CB C 31.8 0.2 1 419 54 54 TRP CD1 C 125.8 0.2 1 420 54 54 TRP CE3 C 120.7 0.2 1 421 54 54 TRP CH2 C 123.4 0.2 1 422 54 54 TRP CZ2 C 114.6 0.2 1 423 54 54 TRP CZ3 C 123.4 0.2 1 424 54 54 TRP N N 124.1 0.2 1 425 54 54 TRP NE1 N 124.7 0.2 1 426 55 55 ASP H H 8.66 0.02 1 427 55 55 ASP HA H 4.18 0.02 1 428 55 55 ASP HB2 H 2.67 0.02 2 429 55 55 ASP HB3 H 2.38 0.02 2 430 55 55 ASP C C 175.9 0.2 1 431 55 55 ASP CA C 56.2 0.2 1 432 55 55 ASP CB C 40.5 0.2 1 433 55 55 ASP N N 114.0 0.2 1 434 56 56 ASP H H 7.93 0.02 1 435 56 56 ASP HA H 4.60 0.02 1 436 56 56 ASP HB2 H 2.75 0.02 2 437 56 56 ASP HB3 H 2.61 0.02 2 438 56 56 ASP C C 176.2 0.2 1 439 56 56 ASP CA C 54.3 0.2 1 440 56 56 ASP CB C 41.6 0.2 1 441 56 56 ASP N N 116.3 0.2 1 442 57 57 ILE H H 6.95 0.02 1 443 57 57 ILE HA H 3.73 0.02 1 444 57 57 ILE HB H 0.71 0.02 1 445 57 57 ILE HD1 H -0.52 0.02 1 446 57 57 ILE HG12 H 0.94 0.02 2 447 57 57 ILE HG13 H 0.30 0.02 2 448 57 57 ILE HG2 H -0.00 0.02 1 449 57 57 ILE CA C 58.9 0.2 1 450 57 57 ILE CB C 38.1 0.2 1 451 57 57 ILE CD1 C 11.8 0.2 1 452 57 57 ILE CG1 C 27.6 0.2 1 453 57 57 ILE CG2 C 14.8 0.2 1 454 57 57 ILE N N 125.5 0.2 1 455 58 58 PRO HA H 4.19 0.02 1 456 58 58 PRO HB2 H 2.38 0.02 2 457 58 58 PRO HB3 H 2.01 0.02 2 458 58 58 PRO HD2 H 3.74 0.02 2 459 58 58 PRO HD3 H 3.23 0.02 2 460 58 58 PRO HG2 H 2.08 0.02 2 461 58 58 PRO HG3 H 1.95 0.02 2 462 58 58 PRO C C 176.2 0.2 1 463 58 58 PRO CA C 63.5 0.2 1 464 58 58 PRO CB C 32.8 0.2 1 465 58 58 PRO CD C 51.1 0.2 1 466 58 58 PRO CG C 27.8 0.2 1 467 59 59 ASP H H 8.45 0.02 1 468 59 59 ASP HA H 4.17 0.02 1 469 59 59 ASP HB2 H 2.65 0.02 2 470 59 59 ASP HB3 H 2.57 0.02 2 471 59 59 ASP C C 176.0 0.2 1 472 59 59 ASP CA C 56.8 0.2 1 473 59 59 ASP CB C 40.8 0.2 1 474 59 59 ASP N N 119.6 0.2 1 475 60 60 ASP H H 8.12 0.02 1 476 60 60 ASP HA H 4.56 0.02 1 477 60 60 ASP HB2 H 2.88 0.02 2 478 60 60 ASP HB3 H 2.56 0.02 2 479 60 60 ASP C C 175.7 0.2 1 480 60 60 ASP CA C 52.8 0.2 1 481 60 60 ASP CB C 39.6 0.2 1 482 60 60 ASP N N 114.5 0.2 1 483 61 61 TRP H H 7.73 0.02 1 484 61 61 TRP HA H 4.20 0.02 1 485 61 61 TRP HB2 H 2.97 0.02 2 486 61 61 TRP HB3 H 2.66 0.02 2 487 61 61 TRP HD1 H 7.26 0.02 1 488 61 61 TRP HE1 H 10.81 0.02 1 489 61 61 TRP HE3 H 6.39 0.02 1 490 61 61 TRP HH2 H 6.73 0.02 1 491 61 61 TRP HZ2 H 6.82 0.02 1 492 61 61 TRP HZ3 H 6.13 0.02 1 493 61 61 TRP C C 173.9 0.2 1 494 61 61 TRP CA C 60.3 0.2 1 495 61 61 TRP CB C 29.1 0.2 1 496 61 61 TRP CD1 C 126.0 0.2 1 497 61 61 TRP CE3 C 118.7 0.2 1 498 61 61 TRP CH2 C 122.6 0.2 1 499 61 61 TRP CZ2 C 112.6 0.2 1 500 61 61 TRP CZ3 C 121.2 0.2 1 501 61 61 TRP N N 123.6 0.2 1 502 61 61 TRP NE1 N 131.2 0.2 1 503 62 62 SER H H 6.31 0.02 1 504 62 62 SER HA H 4.57 0.02 1 505 62 62 SER HB2 H 3.28 0.02 2 506 62 62 SER HB3 H 3.17 0.02 2 507 62 62 SER C C 170.7 0.2 1 508 62 62 SER CA C 55.0 0.2 1 509 62 62 SER CB C 66.3 0.2 1 510 62 62 SER N N 117.5 0.02 1 511 63 63 CYS H H 9.15 0.02 1 512 63 63 CYS HA H 3.54 0.02 1 513 63 63 CYS HB2 H 2.92 0.02 2 514 63 63 CYS HB3 H 2.92 0.02 2 515 63 63 CYS CA C 57.1 0.2 1 516 63 63 CYS CB C 31.1 0.2 1 517 63 63 CYS N N 122.3 0.2 1 518 64 64 PRO HA H 3.96 0.02 1 519 64 64 PRO HB2 H 2.42 0.02 2 520 64 64 PRO HB3 H 1.31 0.02 2 521 64 64 PRO HD2 H 3.07 0.02 2 522 64 64 PRO HD3 H 1.76 0.02 2 523 64 64 PRO HG2 H 1.24 0.02 2 524 64 64 PRO HG3 H 0.55 0.02 2 525 64 64 PRO C C 176.7 0.2 1 526 64 64 PRO CA C 64.2 0.2 1 527 64 64 PRO CB C 32.8 0.2 1 528 64 64 PRO CD C 51.4 0.2 1 529 64 64 PRO CG C 26.9 0.2 1 530 65 65 ASP H H 8.16 0.02 1 531 65 65 ASP HA H 4.80 0.02 1 532 65 65 ASP HB2 H 2.84 0.02 2 533 65 65 ASP HB3 H 2.74 0.02 2 534 65 65 ASP C C 178.2 0.2 1 535 65 65 ASP CA C 55.3 0.2 1 536 65 65 ASP CB C 42.6 0.2 1 537 65 65 ASP N N 119.0 0.2 1 538 66 66 CYS H H 8.66 0.02 1 539 66 66 CYS HA H 4.98 0.02 1 540 66 66 CYS HB2 H 3.15 0.02 2 541 66 66 CYS HB3 H 2.47 0.02 2 542 66 66 CYS C C 177.1 0.2 1 543 66 66 CYS CA C 59.0 0.2 1 544 66 66 CYS CB C 33.3 0.2 1 545 66 66 CYS N N 121.3 0.2 1 546 67 67 GLY H H 8.22 0.02 1 547 67 67 GLY HA2 H 4.12 0.02 2 548 67 67 GLY HA3 H 3.57 0.02 2 549 67 67 GLY C C 173.4 0.2 1 550 67 67 GLY CA C 46.0 0.2 1 551 67 67 GLY N N 113.2 0.2 1 552 68 68 ALA H H 8.97 0.02 1 553 68 68 ALA HA H 4.13 0.02 1 554 68 68 ALA HB H 1.55 0.02 1 555 68 68 ALA C C 175.7 0.2 1 556 68 68 ALA CA C 53.3 0.2 1 557 68 68 ALA CB C 20.8 0.2 1 558 68 68 ALA N N 128.3 0.2 1 559 69 69 ALA H H 8.41 0.02 1 560 69 69 ALA HA H 4.28 0.02 1 561 69 69 ALA HB H 1.56 0.02 1 562 69 69 ALA CA C 51.8 0.2 1 563 69 69 ALA CB C 20.3 0.2 1 564 69 69 ALA N N 121.0 0.2 1 565 70 70 LYS H H 8.42 0.02 1 566 70 70 LYS HA H 4.06 0.02 1 567 70 70 LYS HB2 H 1.91 0.02 2 568 70 70 LYS HB3 H 1.79 0.02 2 569 70 70 LYS HG2 H 1.28 0.02 2 570 70 70 LYS HG3 H 1.17 0.02 2 571 70 70 LYS C C 178.5 0.2 1 572 70 70 LYS CA C 60.3 0.2 1 573 70 70 LYS CB C 33.0 0.2 1 574 70 70 LYS CD C 26.0 0.2 1 575 70 70 LYS CG C 29.9 0.2 1 576 70 70 LYS N N 120.0 0.2 1 577 71 71 SER H H 7.89 0.02 1 578 71 71 SER HA H 4.44 0.02 1 579 71 71 SER HB2 H 4.20 0.02 2 580 71 71 SER HB3 H 3.96 0.02 2 581 71 71 SER C C 174.9 0.2 1 582 71 71 SER CA C 60.1 0.2 1 583 71 71 SER CB C 62.8 0.2 1 584 71 71 SER N N 108.9 0.2 1 585 72 72 ASP H H 8.48 0.02 1 586 72 72 ASP HA H 5.08 0.02 1 587 72 72 ASP HB2 H 3.14 0.02 2 588 72 72 ASP HB3 H 3.05 0.02 2 589 72 72 ASP C C 173.4 0.2 1 590 72 72 ASP CA C 54.6 0.2 1 591 72 72 ASP CB C 40.9 0.2 1 592 72 72 ASP N N 123.7 0.2 1 593 73 73 PHE H H 7.74 0.02 1 594 73 73 PHE HA H 5.42 0.02 1 595 73 73 PHE HB2 H 3.81 0.02 2 596 73 73 PHE HB3 H 2.50 0.02 2 597 73 73 PHE HD1 H 7.40 0.02 3 598 73 73 PHE HD2 H 7.40 0.02 3 599 73 73 PHE C C 176.5 0.2 1 600 73 73 PHE CA C 57.0 0.2 1 601 73 73 PHE CB C 42.9 0.2 1 602 73 73 PHE CD1 C 132.6 0.2 3 603 73 73 PHE CD2 C 132.6 0.2 3 604 73 73 PHE N N 118.0 0.2 1 605 74 74 GLU H H 9.03 0.02 1 606 74 74 GLU HA H 4.85 0.02 1 607 74 74 GLU HB2 H 1.94 0.02 2 608 74 74 GLU HB3 H 1.94 0.02 2 609 74 74 GLU HG2 H 2.30 0.02 2 610 74 74 GLU HG3 H 2.18 0.02 2 611 74 74 GLU C C 174.8 0.2 1 612 74 74 GLU CA C 53.5 0.2 1 613 74 74 GLU CB C 33.3 0.2 1 614 74 74 GLU CG C 35.7 0.2 1 615 74 74 GLU N N 119.3 0.2 1 616 75 75 MET H H 8.83 0.02 1 617 75 75 MET HA H 3.67 0.02 1 618 75 75 MET HB2 H 1.77 0.02 2 619 75 75 MET HB3 H 1.62 0.02 2 620 75 75 MET HE H 2.02 0.02 1 621 75 75 MET HG2 H 1.92 0.02 2 622 75 75 MET HG3 H 1.69 0.02 2 623 75 75 MET C C 176.0 0.2 1 624 75 75 MET CA C 56.2 0.2 1 625 75 75 MET CB C 33.3 0.2 1 626 75 75 MET CE C 16.7 0.2 1 627 75 75 MET CG C 31.0 0.2 1 628 75 75 MET N N 125.2 0.2 1 629 76 76 VAL H H 8.62 0.02 1 630 76 76 VAL HA H 3.93 0.02 1 631 76 76 VAL HB H 1.81 0.02 1 632 76 76 VAL HG1 H 0.79 0.02 2 633 76 76 VAL HG2 H 0.69 0.02 2 634 76 76 VAL C C 175.2 0.2 1 635 76 76 VAL CA C 62.0 0.2 1 636 76 76 VAL CB C 32.9 0.2 1 637 76 76 VAL CG1 C 21.2 0.2 2 638 76 76 VAL CG2 C 21.4 0.2 2 639 76 76 VAL N N 128.4 0.2 1 640 77 77 GLU H H 8.50 0.02 1 641 77 77 GLU HA H 4.33 0.02 1 642 77 77 GLU HB2 H 1.97 0.02 2 643 77 77 GLU HB3 H 1.85 0.02 2 644 77 77 GLU HG2 H 2.20 0.02 2 645 77 77 GLU HG3 H 2.11 0.02 2 646 77 77 GLU CA C 56.1 0.2 1 647 77 77 GLU CB C 30.3 0.2 1 648 77 77 GLU CG C 36.3 0.2 1 649 77 77 GLU N N 126.6 0.2 1 650 78 78 VAL H H 8.06 0.02 1 651 78 78 VAL HA H 4.11 0.02 1 652 78 78 VAL HB H 1.99 0.02 1 653 78 78 VAL HG1 H 0.90 0.02 2 654 78 78 VAL HG2 H 0.90 0.02 2 655 78 78 VAL C C 175.1 0.2 1 656 78 78 VAL CA C 61.5 0.2 1 657 78 78 VAL CB C 33.4 0.2 1 658 78 78 VAL CG1 C 20.6 0.2 2 659 78 78 VAL CG2 C 20.6 0.2 2 660 78 78 VAL N N 122.4 0.2 1 661 79 79 ALA H H 8.49 0.02 1 662 79 79 ALA HA H 4.35 0.02 1 663 79 79 ALA HB H 1.37 0.02 1 664 79 79 ALA CA C 52.2 0.2 1 665 79 79 ALA CB C 19.0 0.2 1 666 79 79 ALA N N 128.7 0.2 1 667 80 80 ARG H H 8.53 0.02 1 668 80 80 ARG HA H 4.41 0.02 1 669 80 80 ARG HB2 H 1.93 0.02 2 670 80 80 ARG HB3 H 1.78 0.02 2 671 80 80 ARG HD2 H 3.19 0.02 2 672 80 80 ARG HD3 H 3.19 0.02 2 673 80 80 ARG HG2 H 1.70 0.02 2 674 80 80 ARG HG3 H 1.64 0.02 2 675 80 80 ARG C C 175.5 0.2 1 676 80 80 ARG CA C 55.8 0.2 1 677 80 80 ARG CB C 31.0 0.2 1 678 80 80 ARG CD C 43.3 0.2 1 679 80 80 ARG CG C 27.1 0.2 1 680 80 80 ARG N N 122.1 0.2 1 681 81 81 SER H H 8.04 0.02 1 682 81 81 SER HA H 4.27 0.02 1 683 81 81 SER HB2 H 3.85 0.02 2 684 81 81 SER HB3 H 3.85 0.02 2 685 81 81 SER CA C 59.9 0.2 1 686 81 81 SER CB C 64.8 0.2 1 687 81 81 SER N N 122.5 0.2 1 stop_ save_