data_16517 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an arsenate reductase (ArsC) related protein from Brucella melitensis. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target BrabA.00007.a. ; _BMRB_accession_number 16517 _BMRB_flat_file_name bmr16517.str _Entry_type original _Submission_date 2009-09-23 _Accession_date 2009-09-23 _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. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 652 "13C chemical shifts" 519 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-08 update BMRB 'update entry citation' 2010-06-03 update BMRB 'edit assembly name' 2010-05-06 update author 'update entry title' 2009-10-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of an arsenate reductase-related protein, YffB, from Brucella melitensis, the etiological agent responsible for brucellosis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21904062 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Hewitt Stephen N. . 3 Napuli Alberto J. . 4 'Van Voorhis' Wesley C. . 5 Myler Peter J. . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.' _Journal_name_full 'Acta crystallographica. Section F, Structural biology and crystallization communications' _Journal_volume 67 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1129 _Page_last 1136 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BR7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BR7 $BR7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BR7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BR7 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Arsenate reductase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GPGSMSVTIYGIKNCDTMKK ARIWLEDHGIDYTFHDYKKE GLDAETLDRFLKTVPWEQLL NRAGTTFRKLPEDVRSNVDA ASARELMLAQPSMVKRPVLE RDGKLMVGFKPAQYEAYFKL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 SER 7 VAL 8 THR 9 ILE 10 TYR 11 GLY 12 ILE 13 LYS 14 ASN 15 CYS 16 ASP 17 THR 18 MET 19 LYS 20 LYS 21 ALA 22 ARG 23 ILE 24 TRP 25 LEU 26 GLU 27 ASP 28 HIS 29 GLY 30 ILE 31 ASP 32 TYR 33 THR 34 PHE 35 HIS 36 ASP 37 TYR 38 LYS 39 LYS 40 GLU 41 GLY 42 LEU 43 ASP 44 ALA 45 GLU 46 THR 47 LEU 48 ASP 49 ARG 50 PHE 51 LEU 52 LYS 53 THR 54 VAL 55 PRO 56 TRP 57 GLU 58 GLN 59 LEU 60 LEU 61 ASN 62 ARG 63 ALA 64 GLY 65 THR 66 THR 67 PHE 68 ARG 69 LYS 70 LEU 71 PRO 72 GLU 73 ASP 74 VAL 75 ARG 76 SER 77 ASN 78 VAL 79 ASP 80 ALA 81 ALA 82 SER 83 ALA 84 ARG 85 GLU 86 LEU 87 MET 88 LEU 89 ALA 90 GLN 91 PRO 92 SER 93 MET 94 VAL 95 LYS 96 ARG 97 PRO 98 VAL 99 LEU 100 GLU 101 ARG 102 ASP 103 GLY 104 LYS 105 LEU 106 MET 107 VAL 108 GLY 109 PHE 110 LYS 111 PRO 112 ALA 113 GLN 114 TYR 115 GLU 116 ALA 117 TYR 118 PHE 119 LYS 120 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2KOK "Solution Structure Of An Arsenate Reductase (Arsc) Related Protein From Brucella Melitensis. Seattle Structural Genomics Center" 100.00 120 100.00 100.00 2.65e-83 EMBL CAJ10355 "Conserved hypothetical protein, ArsC related:Arsenate reductase and related [Brucella abortus 2308]" 96.67 116 100.00 100.00 5.99e-80 EMBL CDL75783 "unnamed protein product [Brucella canis str. Oliveri]" 96.67 116 99.14 99.14 2.98e-79 GB AAL52738 "arsenate reductase [Brucella melitensis bv. 1 str. 16M]" 96.67 116 99.14 99.14 2.98e-79 GB AAN29316 "conserved hypothetical protein [Brucella suis 1330]" 96.67 116 99.14 99.14 2.98e-79 GB AAX73792 "conserved hypothetical protein [Brucella abortus bv. 1 str. 9-941]" 96.67 116 100.00 100.00 5.99e-80 GB ABQ60828 "conserved hypothetical protein [Brucella ovis ATCC 25840]" 96.67 116 99.14 99.14 2.98e-79 GB ABX61465 "conserved hypothetical protein [Brucella canis ATCC 23365]" 96.67 116 99.14 99.14 2.98e-79 REF WP_002963533 "MULTISPECIES: arsenate reductase [Brucella]" 96.67 116 100.00 100.00 5.99e-80 REF WP_004682989 "MULTISPECIES: arsenate reductase [Brucella]" 96.67 116 99.14 99.14 2.98e-79 REF WP_006079395 "arsenate reductase [Brucella abortus]" 96.67 116 99.14 100.00 1.17e-79 REF WP_006173775 "MULTISPECIES: arsenate reductase [Brucella]" 96.67 116 98.28 98.28 2.83e-78 REF WP_008508080 "arsenate reductase [Brucella inopinata]" 96.67 116 97.41 99.14 4.98e-78 stop_ 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 $BR7 'Brucella melitensis' 29459 Bacteria . Brucella melitensis 'BIOVAR ABORTUS 2308' ArsC 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 $BR7 'recombinant technology' . Escherichia coli BL21 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 $BR7 1.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BR7 1.0 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' 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_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_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_deuterium_exchange_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_2 save_ save_3D_HBHA_CO_NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA_CO_NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.01 M pH 7.1 0.1 pH pressure 1.0 . atm temperature 293 0.5 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA_CO_NH' 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 BR7 _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 2 2 PRO HA H 4.50 0.02 1 2 2 2 PRO HB2 H 2.35 0.02 2 3 2 2 PRO HB3 H 2.03 0.02 2 4 2 2 PRO HD2 H 3.63 0.02 2 5 2 2 PRO HD3 H 3.61 0.02 2 6 2 2 PRO HG2 H 2.10 0.02 2 7 2 2 PRO HG3 H 2.06 0.02 2 8 2 2 PRO C C 177.5 0.2 1 9 2 2 PRO CA C 63.5 0.2 1 10 2 2 PRO CB C 32.2 0.2 1 11 2 2 PRO CD C 49.6 0.2 1 12 2 2 PRO CG C 27.2 0.2 1 13 3 3 GLY H H 8.113 0.02 1 14 3 3 GLY HA2 H 4.06 0.02 2 15 3 3 GLY HA3 H 4.03 0.02 2 16 3 3 GLY CA C 45.3 0.2 1 17 3 3 GLY N N 110.5 0.2 1 18 4 4 SER H H 8.28 0.02 1 19 4 4 SER HA H 4.52 0.02 1 20 4 4 SER HB2 H 4.01 0.02 2 21 4 4 SER HB3 H 4.01 0.02 2 22 4 4 SER C C 178.1 0.2 1 23 4 4 SER CA C 58.6 0.2 1 24 4 4 SER CB C 63.8 0.2 1 25 4 4 SER N N 115.9 0.2 1 26 5 5 MET H H 8.68 0.02 1 27 5 5 MET HA H 4.70 0.02 1 28 5 5 MET HB2 H 2.73 0.02 2 29 5 5 MET HB3 H 2.57 0.02 2 30 5 5 MET HG2 H 2.27 0.02 2 31 5 5 MET HG3 H 2.11 0.02 2 32 5 5 MET C C 174.8 0.2 1 33 5 5 MET CA C 54.9 0.2 1 34 5 5 MET CB C 32.5 0.2 1 35 5 5 MET CG C 32.5 0.2 1 36 5 5 MET N N 121.5 0.2 1 37 6 6 SER H H 8.22 0.02 1 38 6 6 SER HA H 4.58 0.02 1 39 6 6 SER HB2 H 3.97 0.02 2 40 6 6 SER HB3 H 3.91 0.02 2 41 6 6 SER C C 174.2 0.2 1 42 6 6 SER CA C 59.1 0.2 1 43 6 6 SER CB C 63.8 0.2 1 44 6 6 SER N N 117.0 0.2 1 45 7 7 VAL H H 8.75 0.02 1 46 7 7 VAL HA H 4.84 0.02 1 47 7 7 VAL HB H 2.58 0.02 1 48 7 7 VAL HG1 H 1.33 0.02 2 49 7 7 VAL HG2 H 1.07 0.02 2 50 7 7 VAL C C 175.8 0.2 1 51 7 7 VAL CA C 61.8 0.2 1 52 7 7 VAL CB C 33.8 0.2 1 53 7 7 VAL CG1 C 22.5 0.2 2 54 7 7 VAL CG2 C 22.5 0.2 2 55 7 7 VAL N N 124.1 0.2 1 56 8 8 THR H H 8.88 0.02 1 57 8 8 THR HA H 5.36 0.02 1 58 8 8 THR HB H 3.98 0.02 1 59 8 8 THR HG2 H 0.64 0.02 1 60 8 8 THR C C 172.5 0.2 1 61 8 8 THR CA C 61.7 0.2 1 62 8 8 THR CB C 70.6 0.2 1 63 8 8 THR CG2 C 21.3 0.2 1 64 8 8 THR N N 124.5 0.2 1 65 9 9 ILE H H 9.17 0.02 1 66 9 9 ILE HA H 5.61 0.02 1 67 9 9 ILE HB H 1.45 0.02 1 68 9 9 ILE HD1 H 0.54 0.02 1 69 9 9 ILE HG12 H 1.63 0.02 2 70 9 9 ILE HG13 H 1.03 0.02 2 71 9 9 ILE HG2 H 0.87 0.02 1 72 9 9 ILE C C 172.5 0.2 1 73 9 9 ILE CA C 58.3 0.2 1 74 9 9 ILE CB C 42.4 0.2 1 75 9 9 ILE CD1 C 13.8 0.2 1 76 9 9 ILE CG1 C 28.9 0.2 1 77 9 9 ILE CG2 C 17.0 0.2 1 78 9 9 ILE N N 123.9 0.2 1 79 10 10 TYR H H 9.74 0.02 1 80 10 10 TYR HA H 5.41 0.02 1 81 10 10 TYR HB2 H 3.13 0.02 2 82 10 10 TYR HB3 H 3.07 0.02 2 83 10 10 TYR HD1 H 6.95 0.02 3 84 10 10 TYR HD2 H 6.95 0.02 3 85 10 10 TYR C C 177.5 0.2 1 86 10 10 TYR CA C 56.5 0.2 1 87 10 10 TYR CB C 40.3 0.2 1 88 10 10 TYR CD1 C 131.1 0.2 3 89 10 10 TYR CD2 C 131.1 0.2 3 90 10 10 TYR N N 125.3 0.2 1 91 11 11 GLY H H 7.88 0.02 1 92 11 11 GLY HA2 H 4.70 0.02 2 93 11 11 GLY HA3 H 4.70 0.02 2 94 11 11 GLY C C 170.0 0.2 1 95 11 11 GLY CA C 46.7 0.2 1 96 11 11 GLY N N 108.6 0.2 1 97 12 12 ILE H H 6.34 0.02 1 98 12 12 ILE HA H 5.33 0.02 1 99 12 12 ILE HB H 2.45 0.02 1 100 12 12 ILE HD1 H 1.01 0.02 1 101 12 12 ILE HG12 H 1.26 0.02 2 102 12 12 ILE HG13 H 0.82 0.02 2 103 12 12 ILE HG2 H 1.24 0.02 1 104 12 12 ILE C C 175.1 0.2 1 105 12 12 ILE CA C 59.3 0.2 1 106 12 12 ILE CB C 41.0 0.2 1 107 12 12 ILE CD1 C 13.2 0.2 1 108 12 12 ILE CG1 C 25.6 0.2 1 109 12 12 ILE CG2 C 18.5 0.2 1 110 12 12 ILE N N 113.3 0.2 1 111 13 13 LYS H H 9.45 0.2 1 112 13 13 LYS HA H 4.09 0.02 1 113 13 13 LYS HB2 H 1.97 0.02 2 114 13 13 LYS HB3 H 1.71 0.02 2 115 13 13 LYS C C 177.8 0.2 1 116 13 13 LYS CA C 59.2 0.2 1 117 13 13 LYS CB C 33.6 0.2 1 118 13 13 LYS CD C 29.5 0.2 1 119 13 13 LYS N N 120.9 0.2 1 120 14 14 ASN H H 8.70 0.02 1 121 14 14 ASN HA H 4.69 0.02 1 122 14 14 ASN HB2 H 2.90 0.02 2 123 14 14 ASN HB3 H 2.80 0.02 2 124 14 14 ASN HD21 H 7.52 0.02 2 125 14 14 ASN HD22 H 6.82 0.02 2 126 14 14 ASN C C 173.1 0.2 1 127 14 14 ASN CA C 52.7 0.2 1 128 14 14 ASN CB C 36.3 0.2 1 129 14 14 ASN N N 116.6 0.2 1 130 14 14 ASN ND2 N 111.9 0.2 1 131 15 15 CYS H H 7.44 0.02 1 132 15 15 CYS HA H 4.51 0.02 1 133 15 15 CYS HB2 H 2.72 0.02 2 134 15 15 CYS HB3 H 2.41 0.02 2 135 15 15 CYS CA C 59.1 0.2 1 136 15 15 CYS CB C 30.8 0.2 1 137 15 15 CYS N N 124.4 0.2 1 138 16 16 ASP HA H 4.46 0.02 1 139 16 16 ASP HB2 H 2.77 0.02 2 140 16 16 ASP HB3 H 2.72 0.02 2 141 16 16 ASP C C 178.0 0.2 1 142 16 16 ASP CA C 57.5 0.2 1 143 16 16 ASP CB C 41.4 0.2 1 144 17 17 THR H H 9.21 0.02 1 145 17 17 THR HA H 4.00 0.02 1 146 17 17 THR HB H 4.24 0.02 1 147 17 17 THR HG2 H 1.36 0.02 1 148 17 17 THR C C 176.0 0.2 1 149 17 17 THR CA C 67.4 0.2 1 150 17 17 THR CB C 68.2 0.2 1 151 17 17 THR CG2 C 23.3 0.2 1 152 17 17 THR N N 122.2 0.2 1 153 18 18 MET H H 8.94 0.02 1 154 18 18 MET HA H 3.99 0.02 1 155 18 18 MET HE H 1.77 0.02 1 156 18 18 MET HG2 H 3.52 0.02 2 157 18 18 MET HG3 H 3.30 0.02 2 158 18 18 MET C C 178.3 0.2 1 159 18 18 MET CA C 56.0 0.2 1 160 18 18 MET CB C 31.4 0.2 1 161 18 18 MET CE C 15.5 0.2 1 162 18 18 MET CG C 31.6 0.2 1 163 18 18 MET N N 125.3 0.2 1 164 19 19 LYS H H 8.08 0.02 1 165 19 19 LYS HA H 3.80 0.02 1 166 19 19 LYS HB2 H 1.93 0.02 2 167 19 19 LYS HB3 H 1.93 0.02 2 168 19 19 LYS CA C 60.0 0.2 1 169 19 19 LYS CB C 32.5 0.2 1 170 19 19 LYS CD C 29.6 0.2 1 171 19 19 LYS CE C 42.2 0.2 1 172 19 19 LYS CG C 25.2 0.2 1 173 19 19 LYS N N 117.9 0.2 1 174 20 20 LYS H H 7.51 0.2 1 175 20 20 LYS HA H 3.79 0.2 1 176 20 20 LYS HE2 H 3.07 0.02 2 177 20 20 LYS HE3 H 3.07 0.0 2 178 20 20 LYS HG2 H 1.75 0.02 2 179 20 20 LYS HG3 H 1.50 0.02 2 180 20 20 LYS C C 178.5 0.2 1 181 20 20 LYS CA C 59.5 0.2 1 182 20 20 LYS CB C 32.8 0.2 1 183 20 20 LYS CD C 29.3 0.2 1 184 20 20 LYS CE C 42.3 0.2 1 185 20 20 LYS CG C 26.0 0.2 1 186 20 20 LYS N N 117.5 0.2 1 187 21 21 ALA H H 7.73 0.02 1 188 21 21 ALA HA H 2.54 0.02 1 189 21 21 ALA HB H 0.86 0.02 1 190 21 21 ALA C C 178.7 0.2 1 191 21 21 ALA CA C 54.4 0.2 1 192 21 21 ALA CB C 19.0 0.2 1 193 21 21 ALA N N 123.6 0.2 1 194 22 22 ARG H H 8.11 0.02 1 195 22 22 ARG HA H 3.49 0.02 1 196 22 22 ARG HB2 H 2.01 0.02 2 197 22 22 ARG HB3 H 1.69 0.02 2 198 22 22 ARG HD2 H 2.77 0.02 2 199 22 22 ARG HD3 H 2.54 0.02 2 200 22 22 ARG HG2 H 1.84 0.02 2 201 22 22 ARG HG3 H 1.00 0.02 2 202 22 22 ARG C C 178.2 0.2 1 203 22 22 ARG CA C 60.5 0.2 1 204 22 22 ARG CB C 30.7 0.2 1 205 22 22 ARG CD C 44.1 0.2 1 206 22 22 ARG CG C 28.2 0.2 1 207 22 22 ARG N N 116.1 0.2 1 208 23 23 ILE H H 7.86 0.02 1 209 23 23 ILE HA H 3.71 0.02 1 210 23 23 ILE HB H 1.76 0.02 1 211 23 23 ILE HD1 H 0.82 0.02 1 212 23 23 ILE HG12 H 1.68 0.02 2 213 23 23 ILE HG13 H 1.13 0.02 2 214 23 23 ILE HG2 H 0.92 0.02 1 215 23 23 ILE C C 177.2 0.2 1 216 23 23 ILE CA C 65.0 0.2 1 217 23 23 ILE CB C 38.0 0.2 1 218 23 23 ILE CD1 C 13.6 0.2 1 219 23 23 ILE CG1 C 29.8 0.2 1 220 23 23 ILE CG2 C 17.4 0.2 1 221 23 23 ILE N N 119.4 0.2 1 222 24 24 TRP H H 7.88 0.02 1 223 24 24 TRP HA H 4.27 0.02 1 224 24 24 TRP HB2 H 3.63 0.02 2 225 24 24 TRP HB3 H 3.24 0.02 2 226 24 24 TRP HD1 H 7.62 0.02 1 227 24 24 TRP HE1 H 10.90 0.02 1 228 24 24 TRP HE3 H 7.28 0.02 1 229 24 24 TRP HH2 H 6.75 0.02 1 230 24 24 TRP HZ2 H 6.88 0.02 1 231 24 24 TRP HZ3 H 6.52 0.02 1 232 24 24 TRP C C 176.1 0.2 1 233 24 24 TRP CA C 63.1 0.2 1 234 24 24 TRP CB C 30.2 0.2 1 235 24 24 TRP CD1 C 126.8 0.2 1 236 24 24 TRP CE3 C 121.3 0.2 1 237 24 24 TRP CH2 C 123.5 0.2 1 238 24 24 TRP CZ2 C 113.9 0.2 1 239 24 24 TRP CZ3 C 121.2 0.2 1 240 24 24 TRP N N 121.0 0.2 1 241 24 24 TRP NE1 N 130.7 0.2 1 242 25 25 LEU H H 8.69 0.02 1 243 25 25 LEU HA H 4.00 0.02 1 244 25 25 LEU HB2 H 2.10 0.02 2 245 25 25 LEU HB3 H 2.10 0.02 2 246 25 25 LEU HD1 H 0.94 0.02 2 247 25 25 LEU HD2 H 0.94 0.02 2 248 25 25 LEU HG H 0.36 0.02 1 249 25 25 LEU C C 178.6 0.2 1 250 25 25 LEU CA C 59.7 0.2 1 251 25 25 LEU CB C 41.2 0.2 1 252 25 25 LEU CD1 C 24.2 0.2 2 253 25 25 LEU CD2 C 24.2 0.2 2 254 25 25 LEU CG C 25.8 0.2 1 255 25 25 LEU N N 121.8 0.2 1 256 26 26 GLU H H 8.58 0.02 1 257 26 26 GLU HA H 4.20 0.02 1 258 26 26 GLU HB2 H 2.18 0.02 2 259 26 26 GLU HB3 H 2.11 0.02 2 260 26 26 GLU HG2 H 2.92 0.02 2 261 26 26 GLU HG3 H 2.67 0.02 2 262 26 26 GLU C C 181.2 0.2 1 263 26 26 GLU CA C 59.5 0.2 1 264 26 26 GLU CB C 28.8 0.2 1 265 26 26 GLU CG C 37.6 0.2 1 266 26 26 GLU N N 120.6 0.2 1 267 27 27 ASP H H 9.36 0.02 1 268 27 27 ASP HA H 4.27 0.02 1 269 27 27 ASP HB2 H 2.65 0.02 2 270 27 27 ASP HB3 H 2.18 0.02 2 271 27 27 ASP C C 177.4 0.2 1 272 27 27 ASP CA C 56.4 0.2 1 273 27 27 ASP CB C 40.0 0.2 1 274 27 27 ASP N N 121.8 0.2 1 275 28 28 HIS H H 7.34 0.02 1 276 28 28 HIS HA H 4.25 0.02 1 277 28 28 HIS HB2 H 3.19 0.02 2 278 28 28 HIS HB3 H 2.12 0.02 2 279 28 28 HIS HD2 H 6.96 0.02 1 280 28 28 HIS HE1 H 7.40 0.02 1 281 28 28 HIS C C 173.6 0.2 1 282 28 28 HIS CA C 56.7 0.2 1 283 28 28 HIS CB C 27.5 0.2 1 284 28 28 HIS CD2 C 119.4 0.2 1 285 28 28 HIS CE1 C 134.3 0.2 1 286 28 28 HIS N N 113.4 0.2 1 287 29 29 GLY H H 7.79 0.02 1 288 29 29 GLY HA2 H 3.87 0.02 2 289 29 29 GLY HA3 H 3.87 0.02 2 290 29 29 GLY C C 174.2 0.2 1 291 29 29 GLY CA C 46.9 0.2 1 292 29 29 GLY N N 109.4 0.2 1 293 30 30 ILE H H 8.12 0.02 1 294 30 30 ILE HA H 4.04 0.02 1 295 30 30 ILE HB H 1.73 0.02 1 296 30 30 ILE HD1 H 0.28 0.02 1 297 30 30 ILE HG12 H 1.05 0.02 2 298 30 30 ILE HG13 H 0.90 0.02 2 299 30 30 ILE HG2 H 0.85 0.02 1 300 30 30 ILE C C 175.5 0.2 1 301 30 30 ILE CA C 60.0 0.2 1 302 30 30 ILE CB C 38.1 0.2 1 303 30 30 ILE CD1 C 12.6 0.2 1 304 30 30 ILE CG1 C 26.9 0.2 1 305 30 30 ILE CG2 C 17.9 0.2 1 306 30 30 ILE N N 121.8 0.2 1 307 31 31 ASP H H 8.43 0.02 1 308 31 31 ASP HA H 4.65 0.02 1 309 31 31 ASP HB2 H 2.63 0.02 2 310 31 31 ASP HB3 H 2.63 0.02 2 311 31 31 ASP C C 175.8 0.2 1 312 31 31 ASP CA C 54.6 0.2 1 313 31 31 ASP CB C 41.6 0.2 1 314 31 31 ASP N N 128.5 0.2 1 315 32 32 TYR H H 7.92 0.02 1 316 32 32 TYR HA H 5.50 0.02 1 317 32 32 TYR HB2 H 2.81 0.02 2 318 32 32 TYR HB3 H 2.68 0.02 2 319 32 32 TYR HD1 H 7.02 0.02 3 320 32 32 TYR HD2 H 7.02 0.02 3 321 32 32 TYR HE1 H 6.75 0.02 3 322 32 32 TYR HE2 H 6.75 0.02 3 323 32 32 TYR C C 173.8 0.2 1 324 32 32 TYR CA C 56.1 0.2 1 325 32 32 TYR CB C 41.7 0.2 1 326 32 32 TYR CD1 C 134.4 0.2 3 327 32 32 TYR CD2 C 134.4 0.2 3 328 32 32 TYR CE1 C 117.3 0.2 3 329 32 32 TYR CE2 C 117.3 0.2 3 330 32 32 TYR N N 117.5 0.2 1 331 33 33 THR H H 8.90 0.02 1 332 33 33 THR HA H 4.47 0.02 1 333 33 33 THR HB H 4.12 0.02 1 334 33 33 THR HG2 H 1.19 0.02 1 335 33 33 THR C C 172.9 0.2 1 336 33 33 THR CA C 61.8 0.2 1 337 33 33 THR CB C 70.8 0.2 1 338 33 33 THR CG2 C 21.5 0.2 1 339 33 33 THR N N 117.1 0.2 1 340 34 34 PHE H H 9.28 0.02 1 341 34 34 PHE HA H 5.52 0.02 1 342 34 34 PHE HB2 H 3.21 0.02 2 343 34 34 PHE HB3 H 3.01 0.02 2 344 34 34 PHE HD1 H 7.18 0.02 3 345 34 34 PHE HD2 H 7.18 0.02 3 346 34 34 PHE HE1 H 7.18 0.02 3 347 34 34 PHE HE2 H 7.18 0.02 3 348 34 34 PHE HZ H 6.59 0.02 1 349 34 34 PHE CA C 53.9 0.2 1 350 34 34 PHE CB C 39.9 0.2 1 351 34 34 PHE CD1 C 131.2 0.2 3 352 34 34 PHE CD2 C 131.2 0.2 3 353 34 34 PHE CE1 C 131.2 0.2 3 354 34 34 PHE CE2 C 131.2 0.2 3 355 34 34 PHE CZ C 127.5 0.2 1 356 34 34 PHE N N 128.2 0.2 1 357 35 35 HIS H H 9.21 0.02 1 358 35 35 HIS HA H 4.24 0.02 1 359 35 35 HIS HB2 H 2.71 0.02 2 360 35 35 HIS HB3 H 2.20 0.02 2 361 35 35 HIS HD2 H 6.69 0.2 1 362 35 35 HIS HE1 H 8.15 0.2 1 363 35 35 HIS CA C 54.9 0.2 1 364 35 35 HIS CB C 30.7 0.2 1 365 35 35 HIS CD2 C 116.8 0.2 1 366 35 35 HIS CE1 C 137.7 0.2 1 367 35 35 HIS N N 133.9 0.2 1 368 36 36 ASP H H 7.93 0.02 1 369 36 36 ASP HA H 4.47 0.02 1 370 36 36 ASP HB2 H 2.74 0.02 2 371 36 36 ASP HB3 H 1.80 0.02 2 372 36 36 ASP C C 178.5 0.2 1 373 36 36 ASP CA C 50.9 0.2 1 374 36 36 ASP CB C 42.2 0.2 1 375 36 36 ASP N N 127.0 0.2 1 376 37 37 TYR H H 9.29 0.02 1 377 37 37 TYR HB2 H 3.23 0.02 2 378 37 37 TYR HB3 H 2.65 0.02 2 379 37 37 TYR HD1 H 7.11 0.02 3 380 37 37 TYR HD2 H 7.11 0.02 3 381 37 37 TYR HE1 H 7.16 0.02 3 382 37 37 TYR HE2 H 7.16 0.02 3 383 37 37 TYR C C 178.7 0.2 1 384 37 37 TYR CA C 58.7 0.2 1 385 37 37 TYR CB C 39.1 0.2 1 386 37 37 TYR CD1 C 131.7 0.2 3 387 37 37 TYR CD2 C 131.7 0.2 3 388 37 37 TYR CE1 C 119.3 0.2 3 389 37 37 TYR CE2 C 119.3 0.2 3 390 37 37 TYR N N 126.4 0.2 1 391 38 38 LYS H H 8.88 0.02 1 392 38 38 LYS HA H 4.30 0.02 1 393 38 38 LYS HB2 H 2.09 0.02 2 394 38 38 LYS HB3 H 2.09 0.02 2 395 38 38 LYS CA C 57.7 0.2 1 396 38 38 LYS CB C 31.6 0.2 1 397 38 38 LYS CD C 28.3 0.2 1 398 38 38 LYS CE C 42.2 0.2 1 399 38 38 LYS CG C 25.3 0.2 1 400 38 38 LYS N N 115.8 0.2 1 401 39 39 LYS H H 7.33 0.02 1 402 39 39 LYS HA H 4.42 0.02 1 403 39 39 LYS HB2 H 1.82 0.02 2 404 39 39 LYS HB3 H 1.74 0.02 2 405 39 39 LYS HE2 H 3.02 0.02 2 406 39 39 LYS HE3 H 3.02 0.02 2 407 39 39 LYS HG2 H 1.46 0.02 2 408 39 39 LYS HG3 H 1.33 0.02 2 409 39 39 LYS CA C 57.5 0.2 1 410 39 39 LYS CB C 34.6 0.2 1 411 39 39 LYS CD C 28.9 0.2 1 412 39 39 LYS CE C 42.04 0.2 1 413 39 39 LYS CG C 24.9 0.2 1 414 39 39 LYS N N 118.8 0.2 1 415 40 40 GLU H H 8.57 0.02 1 416 40 40 GLU HA H 4.28 0.02 1 417 40 40 GLU HB2 H 1.75 0.02 2 418 40 40 GLU HB3 H 1.21 0.02 2 419 40 40 GLU HG2 H 2.10 0.02 2 420 40 40 GLU HG3 H 1.92 0.02 2 421 40 40 GLU CA C 57.9 0.2 1 422 40 40 GLU CB C 29.3 0.2 1 423 40 40 GLU CG C 37.4 0.2 1 424 40 40 GLU N N 117.6 0.2 1 425 41 41 GLY H H 7.47 0.02 1 426 41 41 GLY HA2 H 4.31 0.02 2 427 41 41 GLY HA3 H 4.17 0.02 2 428 41 41 GLY CA C 44.9 0.2 1 429 41 41 GLY N N 106.3 0.2 1 430 42 42 LEU H H 8.29 0.2 1 431 42 42 LEU HA H 4.95 0.02 1 432 42 42 LEU HB2 H 1.70 0.02 2 433 42 42 LEU HB3 H 1.12 0.02 2 434 42 42 LEU HD1 H 0.74 0.02 2 435 42 42 LEU HD2 H 0.74 0.02 2 436 42 42 LEU HG H 0.57 0.02 1 437 42 42 LEU C C 173.8 0.2 1 438 42 42 LEU CA C 54.5 0.2 1 439 42 42 LEU CB C 43.4 0.2 1 440 42 42 LEU CD1 C 22.4 0.2 2 441 42 42 LEU CD2 C 22.4 0.2 2 442 42 42 LEU CG C 26.3 0.2 1 443 42 42 LEU N N 121.0 0.2 1 444 43 43 ASP H H 8.52 0.02 1 445 43 43 ASP HA H 4.80 0.02 1 446 43 43 ASP HB2 H 3.09 0.02 2 447 43 43 ASP HB3 H 2.77 0.02 2 448 43 43 ASP C C 175.4 0.2 1 449 43 43 ASP CA C 51.6 0.2 1 450 43 43 ASP CB C 42.2 0.2 1 451 43 43 ASP N N 124.8 0.2 1 452 44 44 ALA H H 8.64 0.02 1 453 44 44 ALA HA H 3.78 0.02 1 454 44 44 ALA HB H 1.33 0.02 1 455 44 44 ALA C C 178.1 0.2 1 456 44 44 ALA CA C 55.4 0.2 1 457 44 44 ALA CB C 18.1 0.2 1 458 44 44 ALA N N 122.4 0.2 1 459 45 45 GLU H H 8.24 0.02 1 460 45 45 GLU HA H 3.92 0.02 1 461 45 45 GLU HB2 H 2.05 0.02 2 462 45 45 GLU HB3 H 1.90 0.02 2 463 45 45 GLU HG2 H 2.27 0.02 2 464 45 45 GLU HG3 H 2.25 0.02 2 465 45 45 GLU C C 179.3 0.2 1 466 45 45 GLU CA C 59.8 0.2 1 467 45 45 GLU CB C 29.2 0.2 1 468 45 45 GLU CG C 36.6 0.2 1 469 45 45 GLU N N 115.6 0.2 1 470 46 46 THR H H 7.91 0.02 1 471 46 46 THR HA H 3.50 0.02 1 472 46 46 THR HB H 3.88 0.02 1 473 46 46 THR HG2 H 0.30 0.02 1 474 46 46 THR C C 174.3 0.2 1 475 46 46 THR CA C 66.6 0.2 1 476 46 46 THR CB C 67.7 0.2 1 477 46 46 THR CG2 C 21.5 0.2 1 478 46 46 THR N N 117.7 0.2 1 479 47 47 LEU H H 7.71 0.02 1 480 47 47 LEU HA H 3.51 0.02 1 481 47 47 LEU HB2 H 1.63 0.02 2 482 47 47 LEU HB3 H 1.05 0.02 2 483 47 47 LEU HD1 H 1.02 0.02 2 484 47 47 LEU HD2 H 1.02 0.02 2 485 47 47 LEU HG H 0.90 0.02 1 486 47 47 LEU C C 178.0 0.2 1 487 47 47 LEU CA C 57.9 0.2 1 488 47 47 LEU CB C 41.5 0.2 1 489 47 47 LEU CD1 C 23.1 0.2 2 490 47 47 LEU CD2 C 23.1 0.2 2 491 47 47 LEU CG C 29.3 0.2 1 492 47 47 LEU N N 120.4 0.2 1 493 48 48 ASP H H 9.00 0.02 1 494 48 48 ASP HA H 4.49 0.02 1 495 48 48 ASP HB2 H 2.69 0.02 2 496 48 48 ASP HB3 H 2.43 0.02 2 497 48 48 ASP C C 179.1 0.2 1 498 48 48 ASP CA C 57.5 0.2 1 499 48 48 ASP CB C 39.1 0.2 1 500 48 48 ASP N N 116.8 0.2 1 501 49 49 ARG H H 7.56 0.02 1 502 49 49 ARG HA H 4.11 0.02 1 503 49 49 ARG HB2 H 2.23 0.02 2 504 49 49 ARG HB3 H 1.86 0.02 2 505 49 49 ARG HD2 H 3.43 0.02 2 506 49 49 ARG HD3 H 3.26 0.02 2 507 49 49 ARG HG2 H 1.71 0.02 2 508 49 49 ARG HG3 H 1.45 0.02 2 509 49 49 ARG C C 180.1 0.2 1 510 49 49 ARG CA C 60.3 0.2 1 511 49 49 ARG CB C 29.6 0.2 1 512 49 49 ARG CD C 43.4 0.2 1 513 49 49 ARG CG C 29.6 0.2 1 514 49 49 ARG N N 122.1 0.2 1 515 50 50 PHE H H 8.30 0.02 1 516 50 50 PHE HA H 4.55 0.02 1 517 50 50 PHE HB2 H 3.69 0.02 2 518 50 50 PHE HB3 H 2.98 0.02 2 519 50 50 PHE HD1 H 6.76 0.02 3 520 50 50 PHE HD2 H 6.76 0.02 3 521 50 50 PHE HE1 H 6.78 0.02 3 522 50 50 PHE HE2 H 6.78 0.02 3 523 50 50 PHE C C 178.4 0.2 1 524 50 50 PHE CA C 57.5 0.2 1 525 50 50 PHE CB C 36.9 0.2 1 526 50 50 PHE CD1 C 128.6 0.2 3 527 50 50 PHE CD2 C 128.6 0.2 3 528 50 50 PHE CE1 C 130.7 0.2 3 529 50 50 PHE CE2 C 130.7 0.2 3 530 50 50 PHE N N 122.1 0.2 1 531 51 51 LEU H H 8.46 0.02 1 532 51 51 LEU HB2 H 1.95 0.02 2 533 51 51 LEU HB3 H 1.63 0.02 2 534 51 51 LEU HD1 H 1.11 0.02 2 535 51 51 LEU HD2 H 1.11 0.02 2 536 51 51 LEU HG H 0.95 0.02 1 537 51 51 LEU CA C 55.92 . 1 538 51 51 LEU CB C 42.4 0.2 1 539 51 51 LEU CD1 C 23.9 0.2 2 540 51 51 LEU CD2 C 23.9 0.2 2 541 51 51 LEU CG C 26.0 0.2 1 542 51 51 LEU N N 117.0 0.2 1 543 52 52 LYS H H 7.66 0.02 1 544 52 52 LYS HA H 4.18 0.02 1 545 52 52 LYS HB2 H 2.12 0.02 2 546 52 52 LYS HB3 H 2.01 0.02 2 547 52 52 LYS HD2 H 1.75 0.02 2 548 52 52 LYS HD3 H 1.75 0.02 2 549 52 52 LYS HE2 H 3.02 0.02 2 550 52 52 LYS HE3 H 3.02 0.02 2 551 52 52 LYS HG2 H 1.82 0.02 2 552 52 52 LYS HG3 H 1.58 0.02 2 553 52 52 LYS C C 178.3 0.2 1 554 52 52 LYS CA C 58.7 0.2 1 555 52 52 LYS CB C 32.7 0.2 1 556 52 52 LYS CD C 29.2 0.2 1 557 52 52 LYS CE C 42.2 0.2 1 558 52 52 LYS CG C 25.3 0.2 1 559 52 52 LYS N N 119.1 0.2 1 560 53 53 THR H H 7.43 0.02 1 561 53 53 THR HA H 4.57 0.02 1 562 53 53 THR HB H 4.26 0.02 1 563 53 53 THR HG2 H 0.86 0.02 1 564 53 53 THR C C 173.8 0.2 1 565 53 53 THR CA C 62.6 0.2 1 566 53 53 THR CB C 70.8 0.2 1 567 53 53 THR CG2 C 22.1 0.2 1 568 53 53 THR N N 107.4 0.2 1 569 54 54 VAL H H 8.50 0.02 1 570 54 54 VAL HA H 4.54 0.02 1 571 54 54 VAL HB H 1.90 0.02 1 572 54 54 VAL HG1 H 0.79 0.02 2 573 54 54 VAL HG2 H 0.79 0.02 2 574 54 54 VAL C C 179.4 0.2 1 575 54 54 VAL CA C 59.1 0.2 1 576 54 54 VAL CB C 33.5 0.2 1 577 54 54 VAL CG1 C 21.1 0.2 2 578 54 54 VAL CG2 C 21.1 0.2 2 579 54 54 VAL N N 125.2 0.2 1 580 55 55 PRO HA H 4.59 0.02 1 581 55 55 PRO HB2 H 2.38 0.02 2 582 55 55 PRO HB3 H 1.82 0.02 2 583 55 55 PRO HD2 H 3.80 0.02 2 584 55 55 PRO HD3 H 3.51 0.02 2 585 55 55 PRO HG2 H 1.97 0.02 2 586 55 55 PRO HG3 H 1.85 0.02 2 587 55 55 PRO C C 179.4 0.2 1 588 55 55 PRO CA C 62.1 0.2 1 589 55 55 PRO CB C 32.9 0.2 1 590 55 55 PRO CD C 50.7 0.2 1 591 55 55 PRO CG C 27.9 0.2 1 592 56 56 TRP H H 8.69 0.02 1 593 56 56 TRP HA H 3.99 0.02 1 594 56 56 TRP HB2 H 3.31 0.02 2 595 56 56 TRP HB3 H 3.12 0.02 2 596 56 56 TRP HD1 H 7.54 0.02 1 597 56 56 TRP HE1 H 10.08 0.02 1 598 56 56 TRP HH2 H 6.96 0.02 1 599 56 56 TRP HZ2 H 7.41 0.02 1 600 56 56 TRP HZ3 H 6.57 0.02 1 601 56 56 TRP C C 177.5 0.2 1 602 56 56 TRP CA C 61.0 0.2 1 603 56 56 TRP CB C 27.4 0.2 1 604 56 56 TRP CD1 C 128.0 0.2 1 605 56 56 TRP CH2 C 124.5 0.2 1 606 56 56 TRP CZ2 C 114.4 0.2 1 607 56 56 TRP CZ3 C 120.7 0.2 1 608 56 56 TRP N N 122.5 0.2 1 609 56 56 TRP NE1 N 129.8 0.2 1 610 57 57 GLU H H 8.41 0.02 1 611 57 57 GLU HA H 3.27 0.02 1 612 57 57 GLU HB2 H 1.20 0.02 2 613 57 57 GLU HB3 H 1.20 0.02 2 614 57 57 GLU HG2 H 1.39 0.02 2 615 57 57 GLU HG3 H 0.38 0.02 2 616 57 57 GLU C C 178.0 0.2 1 617 57 57 GLU CA C 60.2 0.2 1 618 57 57 GLU CB C 28.2 0.2 1 619 57 57 GLU CG C 35.0 0.2 1 620 57 57 GLU N N 120.6 0.2 1 621 58 58 GLN H H 7.60 0.02 1 622 58 58 GLN HA H 4.17 0.02 1 623 58 58 GLN HB2 H 2.06 0.02 2 624 58 58 GLN HB3 H 1.83 0.02 2 625 58 58 GLN HG2 H 2.24 0.02 2 626 58 58 GLN HG3 H 2.24 0.02 2 627 58 58 GLN C C 175.5 0.2 1 628 58 58 GLN CA C 56.0 0.2 1 629 58 58 GLN CB C 29.6 0.2 1 630 58 58 GLN CG C 34.1 0.2 1 631 58 58 GLN N N 114.7 0.2 1 632 59 59 LEU H H 7.44 0.02 1 633 59 59 LEU HA H 4.22 0.02 1 634 59 59 LEU HB2 H 1.60 0.02 2 635 59 59 LEU HB3 H 1.42 0.02 2 636 59 59 LEU HD1 H 0.81 0.02 2 637 59 59 LEU HD2 H 0.81 0.02 2 638 59 59 LEU HG H 0.81 0.02 1 639 59 59 LEU C C 175.1 0.2 1 640 59 59 LEU CA C 55.6 0.2 1 641 59 59 LEU CB C 44.7 0.2 1 642 59 59 LEU CD1 C 24.8 0.2 2 643 59 59 LEU CD2 C 24.8 0.2 2 644 59 59 LEU CG C 25.9 0.2 1 645 59 59 LEU N N 119.5 0.2 1 646 60 60 LEU H H 8.12 0.02 1 647 60 60 LEU HA H 4.41 0.02 1 648 60 60 LEU HB2 H 2.07 0.02 2 649 60 60 LEU HB3 H 1.53 0.02 2 650 60 60 LEU HD1 H 0.99 0.02 2 651 60 60 LEU HD2 H 0.99 0.02 2 652 60 60 LEU HG H 0.90 0.02 1 653 60 60 LEU C C 176.1 0.2 1 654 60 60 LEU CA C 55.4 0.2 1 655 60 60 LEU CB C 42.9 0.2 1 656 60 60 LEU CD1 C 24.2 0.2 2 657 60 60 LEU CD2 C 24.2 0.2 2 658 60 60 LEU CG C 27.2 0.2 1 659 60 60 LEU N N 119.3 0.2 1 660 61 61 ASN H H 9.12 0.02 1 661 61 61 ASN HB2 H 3.28 0.02 2 662 61 61 ASN HB3 H 2.21 0.02 2 663 61 61 ASN HD21 H 7.98 0.02 2 664 61 61 ASN HD22 H 7.32 0.02 2 665 61 61 ASN C C 175.6 0.2 1 666 61 61 ASN CA C 51.3 0.2 1 667 61 61 ASN CB C 36.8 0.2 1 668 61 61 ASN N N 124.9 0.2 1 669 61 61 ASN ND2 N 111.7 0.2 1 670 62 62 ARG H H 8.14 0.02 1 671 62 62 ARG HA H 3.45 0.02 1 672 62 62 ARG HB2 H 1.62 0.02 2 673 62 62 ARG HB3 H 1.49 0.02 2 674 62 62 ARG HD2 H 3.04 0.02 2 675 62 62 ARG HD3 H 3.04 0.02 2 676 62 62 ARG HG2 H 1.13 0.02 2 677 62 62 ARG HG3 H -0.08 0.02 2 678 62 62 ARG C C 175.2 0.2 1 679 62 62 ARG CA C 57.6 0.2 1 680 62 62 ARG CB C 30.2 0.2 1 681 62 62 ARG CD C 44.2 0.2 1 682 62 62 ARG CG C 28.1 0.2 1 683 62 62 ARG N N 125.5 0.2 1 684 63 63 ALA H H 7.61 0.2 1 685 63 63 ALA HA H 4.46 0.02 1 686 63 63 ALA HB H 1.47 0.02 1 687 63 63 ALA C C 178.3 0.2 1 688 63 63 ALA CA C 51.8 0.2 1 689 63 63 ALA CB C 19.3 0.2 1 690 63 63 ALA N N 118.6 0.2 1 691 64 64 GLY H H 7.15 0.02 1 692 64 64 GLY HA2 H 4.41 0.02 2 693 64 64 GLY HA3 H 4.02 0.02 2 694 64 64 GLY C C 173.5 0.2 1 695 64 64 GLY CA C 45.4 0.2 1 696 64 64 GLY N N 105.7 0.2 1 697 65 65 THR H H 8.34 0.02 1 698 65 65 THR HA H 3.88 0.02 1 699 65 65 THR HB H 4.19 0.02 1 700 65 65 THR HG2 H 1.34 0.02 1 701 65 65 THR C C 176.3 0.2 1 702 65 65 THR CA C 65.5 0.2 1 703 65 65 THR CB C 69.0 0.2 1 704 65 65 THR CG2 C 22.3 0.2 1 705 65 65 THR N N 113.4 0.2 1 706 66 66 THR H H 7.94 0.02 1 707 66 66 THR HA H 3.82 0.02 1 708 66 66 THR HB H 4.01 0.02 1 709 66 66 THR HG2 H 1.26 0.02 1 710 66 66 THR C C 176.1 0.2 1 711 66 66 THR CA C 67.0 0.2 1 712 66 66 THR CB C 68.0 0.2 1 713 66 66 THR CG2 C 23.0 0.2 1 714 66 66 THR N N 116.2 0.2 1 715 67 67 PHE H H 8.72 0.02 1 716 67 67 PHE HA H 4.13 0.02 1 717 67 67 PHE HB2 H 3.17 0.02 2 718 67 67 PHE HB3 H 2.98 0.02 2 719 67 67 PHE HD1 H 7.42 0.02 3 720 67 67 PHE HD2 H 7.42 0.02 3 721 67 67 PHE HE1 H 7.28 0.02 3 722 67 67 PHE HE2 H 7.28 0.02 3 723 67 67 PHE C C 176.9 0.2 1 724 67 67 PHE CA C 61.5 0.2 1 725 67 67 PHE CB C 39.8 0.2 1 726 67 67 PHE CD1 C 133.6 0.2 3 727 67 67 PHE CD2 C 133.6 0.2 3 728 67 67 PHE CE1 C 130.6 0.2 3 729 67 67 PHE CE2 C 130.6 0.2 3 730 67 67 PHE N N 122.4 0.2 1 731 68 68 ARG H H 7.75 0.02 1 732 68 68 ARG HA H 3.79 0.02 1 733 68 68 ARG HB2 H 1.98 0.02 2 734 68 68 ARG HB3 H 1.85 0.02 2 735 68 68 ARG HD2 H 3.22 0.02 2 736 68 68 ARG HD3 H 3.18 0.02 2 737 68 68 ARG HG2 H 2.10 0.02 2 738 68 68 ARG HG3 H 1.77 0.02 2 739 68 68 ARG C C 176.8 0.2 1 740 68 68 ARG CA C 59.2 0.2 1 741 68 68 ARG CB C 30.2 0.2 1 742 68 68 ARG CD C 43.7 0.2 1 743 68 68 ARG CG C 28.9 0.2 1 744 68 68 ARG N N 114.4 0.2 1 745 69 69 LYS H H 7.36 0.02 1 746 69 69 LYS HA H 4.19 0.02 1 747 69 69 LYS HB2 H 1.95 0.02 2 748 69 69 LYS HB3 H 1.85 0.02 2 749 69 69 LYS C C 177.4 0.2 1 750 69 69 LYS CA C 56.7 0.2 1 751 69 69 LYS CB C 33.0 0.2 1 752 69 69 LYS CD C 29.1 0.2 1 753 69 69 LYS CE C 42.0 0.2 1 754 69 69 LYS CG C 25.3 0.2 1 755 69 69 LYS N N 115.6 0.2 1 756 70 70 LEU H H 7.44 0.02 1 757 70 70 LEU HA H 4.35 0.02 1 758 70 70 LEU HB2 H 1.51 0.02 2 759 70 70 LEU HB3 H 0.98 0.02 2 760 70 70 LEU CA C 53.8 0.2 1 761 70 70 LEU CB C 41.0 0.2 1 762 70 70 LEU N N 121.4 0.2 1 763 71 71 PRO HA H 4.46 0.02 1 764 71 71 PRO HB2 H 2.50 0.02 2 765 71 71 PRO HB3 H 1.94 0.02 2 766 71 71 PRO HD2 H 3.92 0.02 2 767 71 71 PRO HD3 H 3.31 0.02 2 768 71 71 PRO HG2 H 2.14 0.02 2 769 71 71 PRO HG3 H 2.11 0.02 2 770 71 71 PRO C C 177.5 0.2 1 771 71 71 PRO CA C 62.8 0.2 1 772 71 71 PRO CB C 32.6 0.2 1 773 71 71 PRO CD C 50.3 0.2 1 774 71 71 PRO CG C 28.0 0.2 1 775 72 72 GLU H H 9.01 0.02 1 776 72 72 GLU HA H 3.65 0.02 1 777 72 72 GLU HB2 H 2.10 0.02 2 778 72 72 GLU HB3 H 2.03 0.02 2 779 72 72 GLU HG2 H 2.29 0.02 2 780 72 72 GLU HG3 H 2.29 0.02 2 781 72 72 GLU C C 177.6 0.2 1 782 72 72 GLU CA C 60.5 0.2 1 783 72 72 GLU CB C 29.9 0.2 1 784 72 72 GLU CG C 36.2 0.2 1 785 72 72 GLU N N 124.1 0.2 1 786 73 73 ASP H H 8.86 0.02 1 787 73 73 ASP HA H 4.29 0.02 1 788 73 73 ASP HB2 H 2.66 0.02 2 789 73 73 ASP HB3 H 2.60 0.02 2 790 73 73 ASP C C 177.6 0.2 1 791 73 73 ASP CA C 56.7 0.2 1 792 73 73 ASP CB C 39.3 0.2 1 793 73 73 ASP N N 116.2 0.2 1 794 74 74 VAL H H 7.12 0.02 1 795 74 74 VAL HA H 3.74 0.02 1 796 74 74 VAL HB H 1.99 0.02 1 797 74 74 VAL HG1 H 0.99 0.02 2 798 74 74 VAL HG2 H 0.90 0.02 2 799 74 74 VAL C C 178.2 0.2 1 800 74 74 VAL CA C 65.0 0.2 1 801 74 74 VAL CB C 32.1 0.2 1 802 74 74 VAL CG1 C 21.9 0.2 2 803 74 74 VAL CG2 C 21.6 0.2 2 804 74 74 VAL N N 120.4 0.2 1 805 75 75 ARG H H 7.70 0.02 1 806 75 75 ARG HA H 3.79 0.02 1 807 75 75 ARG HB2 H 1.75 0.02 2 808 75 75 ARG HB3 H 1.75 0.02 2 809 75 75 ARG HD2 H 3.28 0.02 2 810 75 75 ARG HD3 H 2.91 0.02 2 811 75 75 ARG HG2 H 1.27 0.02 2 812 75 75 ARG HG3 H 0.64 0.02 2 813 75 75 ARG C C 178.5 0.2 1 814 75 75 ARG CA C 59.6 0.2 1 815 75 75 ARG CB C 31.1 0.2 1 816 75 75 ARG CD C 43.2 0.2 1 817 75 75 ARG CG C 28.7 0.2 1 818 75 75 ARG N N 115.9 0.2 1 819 76 76 SER H H 8.26 0.02 1 820 76 76 SER HA H 4.38 0.02 1 821 76 76 SER HB2 H 3.97 0.02 2 822 76 76 SER HB3 H 3.97 0.02 2 823 76 76 SER C C 174.7 0.2 1 824 76 76 SER CA C 60.5 0.2 1 825 76 76 SER CB C 63.5 0.2 1 826 76 76 SER N N 111.8 0.2 1 827 77 77 ASN H H 7.38 0.02 1 828 77 77 ASN HA H 5.01 0.02 1 829 77 77 ASN HB2 H 2.92 0.02 2 830 77 77 ASN HB3 H 2.61 0.02 2 831 77 77 ASN HD21 H 7.84 0.02 2 832 77 77 ASN HD22 H 6.95 0.02 2 833 77 77 ASN C C 174.3 0.2 1 834 77 77 ASN CA C 52.6 0.2 1 835 77 77 ASN CB C 39.8 0.2 1 836 77 77 ASN N N 118.0 0.2 1 837 77 77 ASN ND2 N 114.7 0.2 1 838 78 78 VAL H H 7.30 0.02 1 839 78 78 VAL HA H 3.85 0.02 1 840 78 78 VAL HB H 2.13 0.02 1 841 78 78 VAL HG1 H 1.07 0.02 2 842 78 78 VAL HG2 H 0.87 0.02 2 843 78 78 VAL C C 173.2 0.2 1 844 78 78 VAL CA C 63.6 0.2 1 845 78 78 VAL CB C 32.1 0.2 1 846 78 78 VAL CG1 C 22.2 0.2 2 847 78 78 VAL CG2 C 22.2 0.2 2 848 78 78 VAL N N 121.2 0.2 1 849 79 79 ASP H H 7.66 0.02 1 850 79 79 ASP HA H 4.38 0.02 1 851 79 79 ASP HB2 H 3.01 0.02 2 852 79 79 ASP HB3 H 2.71 0.02 2 853 79 79 ASP C C 173.7 0.2 1 854 79 79 ASP CA C 51.5 0.2 1 855 79 79 ASP CB C 41.8 0.2 1 856 79 79 ASP N N 127.0 0.2 1 857 80 80 ALA H H 8.11 0.02 1 858 80 80 ALA HA H 2.42 0.02 1 859 80 80 ALA HB H 1.36 0.02 1 860 80 80 ALA C C 178.7 0.2 1 861 80 80 ALA CA C 55.6 0.2 1 862 80 80 ALA CB C 18.6 0.2 1 863 80 80 ALA N N 119.9 0.2 1 864 81 81 ALA H H 7.76 0.02 1 865 81 81 ALA HA H 4.03 0.02 1 866 81 81 ALA HB H 1.41 0.02 1 867 81 81 ALA C C 180.7 0.2 1 868 81 81 ALA CA C 54.8 0.2 1 869 81 81 ALA CB C 18.3 0.2 1 870 81 81 ALA N N 118.5 0.2 1 871 82 82 SER H H 8.48 0.02 1 872 82 82 SER HA H 4.24 0.02 1 873 82 82 SER HB2 H 3.92 0.02 2 874 82 82 SER HB3 H 3.92 0.02 2 875 82 82 SER C C 177.2 0.2 1 876 82 82 SER CA C 60.3 0.2 1 877 82 82 SER CB C 62.7 0.2 1 878 82 82 SER N N 115.3 0.2 1 879 83 83 ALA H H 8.97 0.02 1 880 83 83 ALA HA H 3.82 0.02 1 881 83 83 ALA HB H 1.01 0.02 1 882 83 83 ALA C C 178.6 0.2 1 883 83 83 ALA CA C 55.6 0.2 1 884 83 83 ALA CB C 19.4 0.2 1 885 83 83 ALA N N 124.7 0.2 1 886 84 84 ARG H H 7.25 0.02 1 887 84 84 ARG HA H 3.74 0.02 1 888 84 84 ARG HB2 H 1.86 0.02 2 889 84 84 ARG HB3 H 1.86 0.02 2 890 84 84 ARG HD2 H 3.14 0.02 2 891 84 84 ARG HD3 H 2.98 0.02 2 892 84 84 ARG HG2 H 1.41 0.02 2 893 84 84 ARG HG3 H 1.37 0.02 2 894 84 84 ARG C C 176.6 0.2 1 895 84 84 ARG CA C 60.1 0.2 1 896 84 84 ARG CB C 29.9 0.2 1 897 84 84 ARG CD C 43.0 0.2 1 898 84 84 ARG CG C 27.8 0.2 1 899 84 84 ARG N N 116.5 0.2 1 900 85 85 GLU H H 7.24 0.02 1 901 85 85 GLU HA H 3.89 0.02 1 902 85 85 GLU HB2 H 2.08 0.02 2 903 85 85 GLU HB3 H 2.08 0.02 2 904 85 85 GLU HG2 H 2.38 0.02 2 905 85 85 GLU HG3 H 2.31 0.02 2 906 85 85 GLU C C 179.8 0.2 1 907 85 85 GLU CA C 59.2 0.2 1 908 85 85 GLU CB C 29.3 0.2 1 909 85 85 GLU CG C 35.8 0.2 1 910 85 85 GLU N N 115.6 0.2 1 911 86 86 LEU H H 8.62 0.02 1 912 86 86 LEU HA H 4.03 0.02 1 913 86 86 LEU HB2 H 2.01 0.02 2 914 86 86 LEU HB3 H 1.55 0.02 2 915 86 86 LEU HD1 H 0.86 0.02 2 916 86 86 LEU HD2 H 0.86 0.02 2 917 86 86 LEU HG H 0.82 0.02 1 918 86 86 LEU C C 178.6 0.2 1 919 86 86 LEU CA C 58.1 0.2 1 920 86 86 LEU CB C 42.2 0.2 1 921 86 86 LEU CD1 C 22.9 0.2 2 922 86 86 LEU CD2 C 22.87 0.2 2 923 86 86 LEU CG C 25.4 0.2 1 924 86 86 LEU N N 120.8 0.2 1 925 87 87 MET H H 7.84 0.02 1 926 87 87 MET HA H 3.68 0.02 1 927 87 87 MET HB2 H 2.19 0.02 2 928 87 87 MET HB3 H 1.56 0.02 2 929 87 87 MET HE H 2.11 0.02 1 930 87 87 MET HG2 H 2.96 0.02 2 931 87 87 MET HG3 H 1.92 0.02 2 932 87 87 MET C C 175.6 0.2 1 933 87 87 MET CA C 60.0 0.2 1 934 87 87 MET CB C 34.3 0.2 1 935 87 87 MET CE C 18.2 0.2 1 936 87 87 MET CG C 34.9 0.2 1 937 87 87 MET N N 116.7 0.2 1 938 88 88 LEU H H 7.49 0.02 1 939 88 88 LEU HA H 3.89 0.02 1 940 88 88 LEU HB2 H 1.67 0.02 2 941 88 88 LEU HB3 H 1.43 0.02 2 942 88 88 LEU HD1 H 0.62 0.02 2 943 88 88 LEU HD2 H 0.62 0.02 2 944 88 88 LEU HG H 0.72 0.02 1 945 88 88 LEU C C 179.2 0.2 1 946 88 88 LEU CA C 57.0 0.2 1 947 88 88 LEU CB C 41.8 0.2 1 948 88 88 LEU CD1 C 23.2 0.2 2 949 88 88 LEU CD2 C 23.2 0.2 2 950 88 88 LEU CG C 24.7 0.2 1 951 88 88 LEU N N 113.4 0.2 1 952 89 89 ALA H H 7.69 0.02 1 953 89 89 ALA HA H 4.21 0.02 1 954 89 89 ALA HB H 1.53 0.02 1 955 89 89 ALA C C 179.1 0.2 1 956 89 89 ALA CA C 54.1 0.2 1 957 89 89 ALA CB C 19.2 0.2 1 958 89 89 ALA N N 119.1 0.2 1 959 90 90 GLN H H 8.10 0.02 1 960 90 90 GLN HB2 H 2.13 0.02 2 961 90 90 GLN HB3 H 2.00 0.02 2 962 90 90 GLN HE21 H 7.77 0.02 2 963 90 90 GLN HE22 H 6.69 0.02 2 964 90 90 GLN HG2 H 2.27 0.02 2 965 90 90 GLN HG3 H 2.27 0.02 2 966 90 90 GLN CA C 53.4 0.2 1 967 90 90 GLN CB C 30.9 0.2 1 968 90 90 GLN N N 115.1 0.2 1 969 90 90 GLN NE2 N 111.3 0.2 1 970 91 91 PRO HA H 4.53 0.02 1 971 91 91 PRO HB2 H 1.81 0.02 2 972 91 91 PRO HB3 H 1.37 0.02 2 973 91 91 PRO HD2 H 3.66 0.02 2 974 91 91 PRO HD3 H 3.43 0.02 2 975 91 91 PRO HG2 H 2.00 0.02 2 976 91 91 PRO HG3 H 1.85 0.02 2 977 91 91 PRO C C 178.3 0.2 1 978 91 91 PRO CA C 64.3 0.2 1 979 91 91 PRO CB C 31.8 0.2 1 980 91 91 PRO CD C 50.2 0.2 1 981 91 91 PRO CG C 27.6 0.2 1 982 92 92 SER H H 8.51 0.02 1 983 92 92 SER HA H 4.31 0.02 1 984 92 92 SER HB2 H 4.14 0.02 2 985 92 92 SER HB3 H 4.14 0.02 2 986 92 92 SER C C 174.2 0.2 1 987 92 92 SER CA C 62.0 0.2 1 988 92 92 SER CB C 62.5 0.2 1 989 92 92 SER N N 115.0 0.2 1 990 93 93 MET H H 8.79 0.02 1 991 93 93 MET HA H 4.56 0.02 1 992 93 93 MET HB2 H 2.26 0.02 2 993 93 93 MET HB3 H 2.10 0.02 2 994 93 93 MET HG2 H 2.87 0.02 2 995 93 93 MET HG3 H 2.57 0.02 2 996 93 93 MET C C 174.9 0.2 1 997 93 93 MET CA C 56.9 0.2 1 998 93 93 MET CB C 35.0 0.2 1 999 93 93 MET CG C 33.1 0.2 1 1000 93 93 MET N N 118.4 0.2 1 1001 94 94 VAL H H 7.54 0.02 1 1002 94 94 VAL HA H 4.08 0.02 1 1003 94 94 VAL HB H 2.18 0.02 1 1004 94 94 VAL HG1 H 1.28 0.02 2 1005 94 94 VAL HG2 H 0.91 0.02 2 1006 94 94 VAL C C 178.0 0.2 1 1007 94 94 VAL CA C 63.1 0.2 1 1008 94 94 VAL CB C 31.7 0.2 1 1009 94 94 VAL CG1 C 21.1 0.2 2 1010 94 94 VAL CG2 C 22.7 0.2 2 1011 94 94 VAL N N 121.0 0.2 1 1012 95 95 LYS H H 9.55 0.02 1 1013 95 95 LYS HA H 3.94 0.02 1 1014 95 95 LYS HB2 H 1.65 0.02 2 1015 95 95 LYS HB3 H 1.57 0.02 2 1016 95 95 LYS CA C 58.8 0.2 1 1017 95 95 LYS CB C 33.5 0.2 1 1018 95 95 LYS CD C 28.9 0.2 1 1019 95 95 LYS CE C 42.2 0.2 1 1020 95 95 LYS CG C 26.1 0.2 1 1021 95 95 LYS N N 131.2 0.2 1 1022 96 96 ARG H H 8.26 0.02 1 1023 96 96 ARG HB2 H 2.04 0.02 2 1024 96 96 ARG HB3 H 1.75 0.02 2 1025 96 96 ARG CA C 52.7 0.2 1 1026 96 96 ARG CB C 34.4 0.2 1 1027 96 96 ARG N N 117.1 0.2 1 1028 97 97 PRO HB2 H 2.40 0.02 2 1029 97 97 PRO HB3 H 1.95 0.02 2 1030 97 97 PRO HD2 H 3.52 0.02 2 1031 97 97 PRO HD3 H 2.93 0.02 2 1032 97 97 PRO HG2 H 1.93 0.02 2 1033 97 97 PRO HG3 H 1.59 0.02 2 1034 97 97 PRO C C 176.6 0.2 1 1035 97 97 PRO CA C 62.4 0.2 1 1036 97 97 PRO CB C 34.7 0.2 1 1037 97 97 PRO CD C 49.0 0.2 1 1038 97 97 PRO CG C 26.0 0.2 1 1039 98 98 VAL H H 7.54 0.02 1 1040 98 98 VAL HA H 4.46 0.02 1 1041 98 98 VAL HB H 1.71 0.02 1 1042 98 98 VAL HG1 H 0.80 0.02 2 1043 98 98 VAL HG2 H -0.10 0.02 2 1044 98 98 VAL C C 173.5 0.2 1 1045 98 98 VAL CA C 64.0 0.2 1 1046 98 98 VAL CB C 33.6 0.2 1 1047 98 98 VAL CG1 C 22.1 0.2 2 1048 98 98 VAL CG2 C 21.6 0.2 2 1049 98 98 VAL N N 117.8 0.2 1 1050 99 99 LEU H H 9.03 0.02 1 1051 99 99 LEU HA H 5.41 0.02 1 1052 99 99 LEU HB2 H 1.41 0.02 2 1053 99 99 LEU HB3 H 1.26 0.02 2 1054 99 99 LEU HD1 H 0.32 0.02 2 1055 99 99 LEU HD2 H 0.32 0.02 2 1056 99 99 LEU HG H 0.70 0.02 1 1057 99 99 LEU C C 173.8 0.2 1 1058 99 99 LEU CA C 54.3 0.2 1 1059 99 99 LEU CB C 45.8 0.2 1 1060 99 99 LEU CD1 C 25.0 0.2 2 1061 99 99 LEU CD2 C 25.0 0.2 2 1062 99 99 LEU CG C 27.2 0.2 1 1063 99 99 LEU N N 131.4 0.2 1 1064 100 100 GLU H H 9.39 0.02 1 1065 100 100 GLU HA H 5.05 0.02 1 1066 100 100 GLU HB2 H 2.37 0.02 2 1067 100 100 GLU HB3 H 1.82 0.02 2 1068 100 100 GLU HG2 H 2.25 0.02 2 1069 100 100 GLU HG3 H 2.04 0.02 2 1070 100 100 GLU C C 174.2 0.2 1 1071 100 100 GLU CA C 55.3 0.2 1 1072 100 100 GLU CB C 35.6 0.2 1 1073 100 100 GLU CG C 36.8 0.2 1 1074 100 100 GLU N N 125.8 0.2 1 1075 101 101 ARG H H 7.61 0.02 1 1076 101 101 ARG C C 175.9 0.2 1 1077 101 101 ARG CA C 56.7 0.2 1 1078 101 101 ARG CB C 32.5 0.2 1 1079 101 101 ARG CD C 44.1 0.2 1 1080 101 101 ARG CG C 26.0 0.2 1 1081 101 101 ARG N N 125.1 0.2 1 1082 102 102 ASP H H 10.08 0.02 1 1083 102 102 ASP HA H 4.45 0.02 1 1084 102 102 ASP HB2 H 3.06 0.02 2 1085 102 102 ASP HB3 H 2.60 0.02 2 1086 102 102 ASP C C 175.7 0.2 1 1087 102 102 ASP CA C 55.3 0.2 1 1088 102 102 ASP CB C 40.5 0.02 1 1089 102 102 ASP N N 132.0 0.2 1 1090 103 103 GLY H H 8.87 0.02 1 1091 103 103 GLY HA2 H 4.12 0.02 2 1092 103 103 GLY HA3 H 3.83 0.02 2 1093 103 103 GLY C C 174.0 0.2 1 1094 103 103 GLY CA C 45.6 0.2 1 1095 103 103 GLY N N 102.9 0.2 1 1096 104 104 LYS H H 8.13 0.02 1 1097 104 104 LYS HA H 4.65 0.02 1 1098 104 104 LYS HB2 H 1.95 0.02 2 1099 104 104 LYS HB3 H 1.95 0.02 2 1100 104 104 LYS C C 176.5 0.2 1 1101 104 104 LYS CA C 55.5 0.2 1 1102 104 104 LYS CB C 32.6 0.2 1 1103 104 104 LYS CD C 28.9 0.2 1 1104 104 104 LYS CE C 42.2 0.2 1 1105 104 104 LYS CG C 24.7 0.2 1 1106 104 104 LYS N N 122.4 0.2 1 1107 105 105 LEU H H 8.92 0.02 1 1108 105 105 LEU HA H 5.42 0.02 1 1109 105 105 LEU HB2 H 1.60 0.02 2 1110 105 105 LEU HB3 H 1.11 0.02 2 1111 105 105 LEU HD1 H 0.58 0.02 2 1112 105 105 LEU HD2 H 0.58 0.02 2 1113 105 105 LEU HG H 1.52 0.02 1 1114 105 105 LEU C C 177.2 0.2 1 1115 105 105 LEU CA C 54.3 0.2 1 1116 105 105 LEU CB C 45.4 0.2 1 1117 105 105 LEU CD1 C 25.1 0.2 2 1118 105 105 LEU CD2 C 25.1 0.2 2 1119 105 105 LEU CG C 28.2 0.2 1 1120 105 105 LEU N N 129.2 0.2 1 1121 106 106 MET H H 8.86 0.02 1 1122 106 106 MET HA H 4.58 0.02 1 1123 106 106 MET HB2 H 1.58 0.02 2 1124 106 106 MET HB3 H 1.47 0.02 2 1125 106 106 MET HG2 H 2.14 0.02 2 1126 106 106 MET HG3 H 2.07 0.02 2 1127 106 106 MET C C 174.5 0.2 1 1128 106 106 MET CA C 55.3 0.2 1 1129 106 106 MET CB C 36.5 0.2 1 1130 106 106 MET CG C 30.1 0.2 1 1131 106 106 MET N N 121.5 0.2 1 1132 107 107 VAL H H 9.18 0.02 1 1133 107 107 VAL HA H 4.69 0.02 1 1134 107 107 VAL HB H 1.89 0.02 1 1135 107 107 VAL HG1 H 0.85 0.02 2 1136 107 107 VAL HG2 H 0.78 0.02 2 1137 107 107 VAL C C 176.2 0.2 1 1138 107 107 VAL CA C 61.4 0.2 1 1139 107 107 VAL CB C 33.4 0.2 1 1140 107 107 VAL CG1 C 21.6 0.2 2 1141 107 107 VAL CG2 C 21.6 0.2 2 1142 107 107 VAL N N 129.5 0.2 1 1143 108 108 GLY H H 8.73 0.02 1 1144 108 108 GLY HA2 H 4.43 0.02 2 1145 108 108 GLY HA3 H 3.85 0.02 2 1146 108 108 GLY CA C 43.8 0.2 1 1147 108 108 GLY N N 113.6 0.2 1 1148 109 109 PHE HB2 H 2.56 0.02 2 1149 109 109 PHE HB3 H 2.31 0.02 2 1150 109 109 PHE HD1 H 5.90 0.02 3 1151 109 109 PHE HD2 H 5.90 0.02 3 1152 109 109 PHE HE1 H 6.43 0.02 3 1153 109 109 PHE HE2 H 6.43 0.02 3 1154 109 109 PHE HZ H 6.99 0.02 1 1155 109 109 PHE C C 172.7 0.2 1 1156 109 109 PHE CA C 58.9 0.2 1 1157 109 109 PHE CB C 42.1 0.2 1 1158 109 109 PHE CD1 C 131.8 0.2 3 1159 109 109 PHE CD2 C 131.8 0.2 3 1160 109 109 PHE CE1 C 130.4 0.2 3 1161 109 109 PHE CE2 C 130.4 0.2 3 1162 109 109 PHE CZ C 128.5 0.2 1 1163 110 110 LYS H H 6.51 0.2 1 1164 110 110 LYS HB2 H 1.71 0.02 2 1165 110 110 LYS HB3 H 1.44 0.02 2 1166 110 110 LYS CA C 53.5 0.2 1 1167 110 110 LYS CB C 34.8 0.2 1 1168 110 110 LYS N N 126.6 0.2 1 1169 111 111 PRO HA H 3.36 0.02 1 1170 111 111 PRO HB2 H 2.62 0.02 2 1171 111 111 PRO HB3 H 2.10 0.02 2 1172 111 111 PRO HD2 H 3.58 0.02 2 1173 111 111 PRO HD3 H 3.05 0.02 2 1174 111 111 PRO HG2 H 2.25 0.02 2 1175 111 111 PRO HG3 H 2.07 0.02 2 1176 111 111 PRO C C 177.1 0.2 1 1177 111 111 PRO CA C 66.6 0.2 1 1178 111 111 PRO CB C 31.7 0.2 1 1179 111 111 PRO CD C 50.1 0.2 1 1180 111 111 PRO CG C 27.5 0.2 1 1181 112 112 ALA H H 8.45 0.02 1 1182 112 112 ALA HA H 4.14 0.02 1 1183 112 112 ALA HB H 1.38 0.02 1 1184 112 112 ALA C C 180.3 0.2 1 1185 112 112 ALA CA C 54.9 0.2 1 1186 112 112 ALA CB C 18.8 0.2 1 1187 112 112 ALA N N 116.2 0.2 1 1188 113 113 GLN H H 6.88 0.02 1 1189 113 113 GLN HA H 4.13 0.02 1 1190 113 113 GLN HB2 H 2.37 0.02 2 1191 113 113 GLN HB3 H 1.96 0.02 2 1192 113 113 GLN HE21 H 7.12 0.02 2 1193 113 113 GLN HE22 H 6.48 0.02 2 1194 113 113 GLN HG2 H 2.49 0.02 2 1195 113 113 GLN HG3 H 2.38 0.02 2 1196 113 113 GLN C C 178.4 0.2 1 1197 113 113 GLN CA C 60.1 0.2 1 1198 113 113 GLN CB C 29.1 0.2 1 1199 113 113 GLN CG C 33.2 0.2 1 1200 113 113 GLN N N 118.2 0.2 1 1201 113 113 GLN NE2 N 108.9 0.2 1 1202 114 114 TYR H H 7.60 0.02 1 1203 114 114 TYR HA H 3.80 0.02 1 1204 114 114 TYR HB2 H 1.71 0.02 2 1205 114 114 TYR HB3 H 0.93 0.02 2 1206 114 114 TYR HD1 H 6.81 0.02 3 1207 114 114 TYR HD2 H 6.81 0.02 3 1208 114 114 TYR HE1 H 6.72 0.02 3 1209 114 114 TYR HE2 H 6.72 0.02 3 1210 114 114 TYR C C 177.1 0.2 1 1211 114 114 TYR CA C 61.7 0.2 1 1212 114 114 TYR CB C 33.2 0.2 1 1213 114 114 TYR CD1 C 131.0 0.2 3 1214 114 114 TYR CD2 C 131.0 0.2 3 1215 114 114 TYR CE1 C 118.6 0.2 3 1216 114 114 TYR CE2 C 118.6 0.2 3 1217 114 114 TYR N N 124.9 0.2 1 1218 115 115 GLU H H 8.61 0.02 1 1219 115 115 GLU HA H 4.16 0.02 1 1220 115 115 GLU HB2 H 2.34 0.02 2 1221 115 115 GLU HB3 H 2.20 0.02 2 1222 115 115 GLU HG2 H 2.67 0.02 2 1223 115 115 GLU HG3 H 2.51 0.02 2 1224 115 115 GLU C C 178.8 0.2 1 1225 115 115 GLU CA C 60.1 0.2 1 1226 115 115 GLU CB C 30.0 0.2 1 1227 115 115 GLU CG C 36.7 0.2 1 1228 115 115 GLU N N 119.3 0.2 1 1229 116 116 ALA H H 7.39 0.02 1 1230 116 116 ALA HA H 4.21 0.02 1 1231 116 116 ALA HB H 1.52 0.02 1 1232 116 116 ALA C C 179.7 0.2 1 1233 116 116 ALA CA C 54.6 0.2 1 1234 116 116 ALA CB C 18.2 0.2 1 1235 116 116 ALA N N 118.2 0.2 1 1236 117 117 TYR H H 7.78 0.02 1 1237 117 117 TYR HA H 3.89 0.02 1 1238 117 117 TYR HB2 H 2.98 0.02 2 1239 117 117 TYR HB3 H 2.48 0.02 2 1240 117 117 TYR HD1 H 5.77 0.02 3 1241 117 117 TYR HD2 H 5.77 0.02 3 1242 117 117 TYR HE1 H 5.91 0.02 3 1243 117 117 TYR HE2 H 5.92 0.02 3 1244 117 117 TYR C C 177.3 0.2 1 1245 117 117 TYR CA C 61.1 0.2 1 1246 117 117 TYR CB C 39.2 0.2 1 1247 117 117 TYR CD1 C 133.7 0.2 3 1248 117 117 TYR CD2 C 133.7 0.2 3 1249 117 117 TYR CE1 C 116.8 0.2 3 1250 117 117 TYR CE2 C 116.8 0.2 3 1251 117 117 TYR N N 120.2 0.2 1 1252 118 118 PHE H H 7.96 0.02 1 1253 118 118 PHE HB2 H 3.60 0.02 2 1254 118 118 PHE HB3 H 3.00 0.02 2 1255 118 118 PHE HD1 H 7.67 0.02 3 1256 118 118 PHE HD2 H 7.67 0.02 3 1257 118 118 PHE HE1 H 6.95 0.02 3 1258 118 118 PHE HE2 H 6.95 0.02 3 1259 118 118 PHE C C 174.9 0.2 1 1260 118 118 PHE CA C 57.85 . 1 1261 118 118 PHE CB C 39.1 0.2 1 1262 118 118 PHE CD1 C 133.0 0.2 3 1263 118 118 PHE CD2 C 133.0 0.2 3 1264 118 118 PHE CE1 C 130.9 0.2 3 1265 118 118 PHE CE2 C 130.9 0.2 3 1266 118 118 PHE N N 113.1 0.2 1 1267 119 119 LYS H H 7.67 0.02 1 1268 119 119 LYS HA H 4.21 0.02 1 1269 119 119 LYS HB2 H 2.02 0.02 2 1270 119 119 LYS HB3 H 1.96 0.02 2 1271 119 119 LYS HD2 H 1.69 0.02 2 1272 119 119 LYS HD3 H 1.69 0.02 2 1273 119 119 LYS HE2 H 2.99 0.02 2 1274 119 119 LYS HE3 H 2.99 0.02 2 1275 119 119 LYS HG2 H 1.50 0.02 2 1276 119 119 LYS HG3 H 1.50 0.02 2 1277 119 119 LYS CA C 57.3 0.2 1 1278 119 119 LYS CB C 31.2 0.2 1 1279 119 119 LYS CD C 29.1 0.2 1 1280 119 119 LYS CE C 42.2 0.2 1 1281 119 119 LYS CG C 24.8 0.2 1 1282 119 119 LYS N N 120.2 0.2 1 1283 120 120 LEU H H 8.00 0.02 1 1284 120 120 LEU HA H 4.30 0.02 1 1285 120 120 LEU HB2 H 1.68 0.02 2 1286 120 120 LEU HB3 H 1.68 0.02 2 1287 120 120 LEU CA C 56.5 0.2 1 1288 120 120 LEU CB C 43.6 0.2 1 1289 120 120 LEU N N 127.4 0.2 1 stop_ save_