data_18707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of TamA POTRA domain I ; _BMRB_accession_number 18707 _BMRB_flat_file_name bmr18707.str _Entry_type original _Submission_date 2012-09-11 _Accession_date 2012-09-11 _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 Headey Stephen . . 2 Belousoff Matthew . . 3 Lithgow Trevor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 489 "13C chemical shifts" 283 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-10 original author . stop_ _Original_release_date 2014-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal beta-signal-like motif of TamB facilitates efficient autotransporter secretion.' _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 Selkrig Joel . . 2 Headey Stephen . . 3 Belousoff Matthew . . 4 Celik Nermin . . 5 Phan Minh-Duy . . 6 Schembri Mark . . 7 Scanlon Martin . . 8 Lithgow Trevor . . 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 'TamA POTRA domain I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TamA POTRA domain I' $TamAd1 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_TamAd1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10157.640 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; ANVRLQVEGLSGQLEKNVRA QLSTIESDEVTPDRRFRARV DDAIREGLKALGYYQPTIEF DLRPPPKKGRQVLIAKVTPG VLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 ALA 2 23 ASN 3 24 VAL 4 25 ARG 5 26 LEU 6 27 GLN 7 28 VAL 8 29 GLU 9 30 GLY 10 31 LEU 11 32 SER 12 33 GLY 13 34 GLN 14 35 LEU 15 36 GLU 16 37 LYS 17 38 ASN 18 39 VAL 19 40 ARG 20 41 ALA 21 42 GLN 22 43 LEU 23 44 SER 24 45 THR 25 46 ILE 26 47 GLU 27 48 SER 28 49 ASP 29 50 GLU 30 51 VAL 31 52 THR 32 53 PRO 33 54 ASP 34 55 ARG 35 56 ARG 36 57 PHE 37 58 ARG 38 59 ALA 39 60 ARG 40 61 VAL 41 62 ASP 42 63 ASP 43 64 ALA 44 65 ILE 45 66 ARG 46 67 GLU 47 68 GLY 48 69 LEU 49 70 LYS 50 71 ALA 51 72 LEU 52 73 GLY 53 74 TYR 54 75 TYR 55 76 GLN 56 77 PRO 57 78 THR 58 79 ILE 59 80 GLU 60 81 PHE 61 82 ASP 62 83 LEU 63 84 ARG 64 85 PRO 65 86 PRO 66 87 PRO 67 88 LYS 68 89 LYS 69 90 GLY 70 91 ARG 71 92 GLN 72 93 VAL 73 94 LEU 74 95 ILE 75 96 ALA 76 97 LYS 77 98 VAL 78 99 THR 79 100 PRO 80 101 GLY 81 102 VAL 82 103 LEU 83 104 GLU 84 105 HIS 85 106 HIS 86 107 HIS 87 108 HIS 88 109 HIS 89 110 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2LY3 "Solution Structure Of Tama Potra Domain I" 100.00 89 100.00 100.00 1.21e-56 PDB 4BZA "Crystal Structure Of Tama Potra Domains 1-3 From E. Coli" 91.01 261 100.00 100.00 8.37e-48 PDB 4C00 "Crystal Structure Of Tama From E. Coli" 91.01 559 100.00 100.00 3.35e-46 DBJ BAB38621 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 91.01 577 100.00 100.00 2.40e-47 DBJ BAE78221 "predicted outer membrane protein and surface antigen [Escherichia coli str. K12 substr. W3110]" 91.01 577 100.00 100.00 2.40e-47 DBJ BAG80050 "conserved hypothetical protein [Escherichia coli SE11]" 91.01 577 100.00 100.00 2.40e-47 DBJ BAI28525 "predicted outer membrane protein and surface antigen [Escherichia coli O26:H11 str. 11368]" 91.01 577 100.00 100.00 2.40e-47 DBJ BAI33699 "predicted outer membrane protein and surface antigen [Escherichia coli O103:H2 str. 12009]" 91.01 577 100.00 100.00 2.40e-47 EMBL CAP78741 "Uncharacterized protein ytfM [Escherichia coli LF82]" 91.01 577 100.00 100.00 2.15e-47 EMBL CAQ34571 "outer membrane protein [Escherichia coli BL21(DE3)]" 91.01 577 100.00 100.00 2.40e-47 EMBL CAR01195 "conserved hypothetical protein; putative outer membrane protein and surface antigen [Escherichia coli IAI1]" 91.01 577 100.00 100.00 2.40e-47 EMBL CAR05962 "conserved hypothetical protein; putative outer membrane protein and surface antigen [Escherichia coli S88]" 91.01 577 100.00 100.00 2.40e-47 EMBL CAR11033 "conserved hypothetical protein; putative outer membrane protein and surface antigen [Escherichia coli ED1a]" 91.01 577 100.00 100.00 2.20e-47 GB AAA97116 "ORF_o577 [Escherichia coli str. K-12 substr. MG1655]" 91.01 577 100.00 100.00 2.40e-47 GB AAC77177 "translocation and assembly module for autotransporter export, outer membrane subunit [Escherichia coli str. K-12 substr. MG1655" 91.01 577 100.00 100.00 2.40e-47 GB AAG59418 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 91.01 577 98.77 98.77 1.68e-46 GB AAN45685 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 91.01 577 100.00 100.00 3.29e-47 GB AAN83739 "Hypothetical protein ytfM precursor [Escherichia coli CFT073]" 91.01 577 100.00 100.00 2.15e-47 PIR F86119 "hypothetical protein ytfM [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 91.01 577 98.77 98.77 1.68e-46 REF NP_313225 "hypothetical protein ECs5198 [Escherichia coli O157:H7 str. Sakai]" 91.01 577 100.00 100.00 2.40e-47 REF NP_418641 "translocation and assembly module for autotransporter export, outer membrane subunit [Escherichia coli str. K-12 substr. MG1655" 91.01 577 100.00 100.00 2.40e-47 REF NP_709978 "hypothetical protein SF4267 [Shigella flexneri 2a str. 301]" 91.01 577 100.00 100.00 3.29e-47 REF WP_000338225 "membrane protein [Shigella boydii]" 91.01 577 100.00 100.00 1.39e-47 REF WP_001269283 "membrane protein [Escherichia coli]" 91.01 577 100.00 100.00 2.15e-47 SP P0ADE4 "RecName: Full=Translocation and assembly module TamA; AltName: Full=Autotransporter assembly factor TamA; Flags: Precursor" 91.01 577 100.00 100.00 2.40e-47 SP P0ADE5 "RecName: Full=Translocation and assembly module TamA; AltName: Full=Autotransporter assembly factor TamA; Flags: Precursor" 91.01 577 100.00 100.00 2.40e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TamAd1 'E. coli' 562 Bacteria . Escherichia coli 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 $TamAd1 'recombinant technology' . Escherichia coli . pET-21d 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 $TamAd1 1.8 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_AtnosCandid _Saveframe_category software _Name ATHNOS-CANDID _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Clayton save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details Bio21 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-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_(H)C(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 70 . mM pH 6.4 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCCO)NH' '3D (H)C(CCO)NH' '3D 1H-13C NOESY aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D HN(CA)CO' 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 'TamA POTRA domain I' _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 23 2 ASN HA H 5.067 0.02 1 2 23 2 ASN HB2 H 2.593 0.02 2 3 23 2 ASN HB3 H 2.68 0.02 2 4 23 2 ASN CA C 52.614 0.2 1 5 23 2 ASN CB C 38.87 0.2 1 6 24 3 VAL H H 8.277 0.02 1 7 24 3 VAL HA H 4.899 0.02 1 8 24 3 VAL HB H 1.677 0.02 1 9 24 3 VAL HG1 H 0.478 0.02 2 10 24 3 VAL HG2 H 0.559 0.02 2 11 24 3 VAL CA C 60.235 0.2 1 12 24 3 VAL CB C 34.772 0.2 1 13 24 3 VAL CG1 C 21.544 0.2 1 14 24 3 VAL CG2 C 21.544 0.2 1 15 24 3 VAL N N 118.307 0.2 1 16 25 4 ARG H H 8.95 0.02 1 17 25 4 ARG HA H 4.52 0.02 1 18 25 4 ARG HB2 H 1.384 0.02 2 19 25 4 ARG HB3 H 1.522 0.02 2 20 25 4 ARG HG2 H 1.411 0.02 2 21 25 4 ARG HG3 H 1.411 0.02 2 22 25 4 ARG HD2 H 3.079 0.02 2 23 25 4 ARG HD3 H 2.848 0.02 2 24 25 4 ARG CA C 54.274 0.2 1 25 25 4 ARG CB C 32.88 0.2 1 26 25 4 ARG CG C 26.982 0.2 1 27 25 4 ARG CD C 43.498 0.2 1 28 25 4 ARG N N 124.399 0.2 1 29 26 5 LEU H H 8.709 0.02 1 30 26 5 LEU HA H 5.019 0.02 1 31 26 5 LEU HB2 H 1.416 0.02 2 32 26 5 LEU HB3 H 1.591 0.02 2 33 26 5 LEU HD1 H 0.892 0.02 2 34 26 5 LEU HD2 H 0.867 0.02 2 35 26 5 LEU CA C 53.691 0.2 1 36 26 5 LEU CB C 43.02 0.2 1 37 26 5 LEU CD1 C 25.126 0.2 1 38 26 5 LEU CD2 C 25.872 0.2 1 39 26 5 LEU N N 124.758 0.2 1 40 27 6 GLN H H 8.898 0.02 1 41 27 6 GLN HA H 4.572 0.02 1 42 27 6 GLN HB2 H 1.68 0.02 2 43 27 6 GLN HB3 H 1.792 0.02 2 44 27 6 GLN HG2 H 2.068 0.02 2 45 27 6 GLN HG3 H 2.068 0.02 2 46 27 6 GLN CA C 54.274 0.2 1 47 27 6 GLN CB C 31.457 0.2 1 48 27 6 GLN CG C 33.819 0.2 1 49 27 6 GLN N N 126.15 0.2 1 50 28 7 VAL H H 8.598 0.02 1 51 28 7 VAL HA H 4.757 0.02 1 52 28 7 VAL HB H 1.79 0.02 1 53 28 7 VAL HG1 H 0.706 0.02 2 54 28 7 VAL HG2 H 0.675 0.02 2 55 28 7 VAL CA C 61.077 0.2 1 56 28 7 VAL CB C 32.758 0.2 1 57 28 7 VAL CG1 C 20.844 0.2 1 58 28 7 VAL CG2 C 21.554 0.2 1 59 28 7 VAL N N 123.821 0.2 1 60 29 8 GLU H H 9.063 0.02 1 61 29 8 GLU HA H 4.675 0.02 1 62 29 8 GLU HB2 H 1.517 0.02 2 63 29 8 GLU HB3 H 1.899 0.02 2 64 29 8 GLU HG2 H 2.022 0.02 2 65 29 8 GLU HG3 H 2.022 0.02 2 66 29 8 GLU CA C 54.792 0.2 1 67 29 8 GLU CB C 33.113 0.2 1 68 29 8 GLU CG C 36.277 0.2 1 69 29 8 GLU N N 126.682 0.2 1 70 30 9 GLY H H 8.558 0.02 1 71 30 9 GLY HA2 H 3.475 0.02 2 72 30 9 GLY HA3 H 4.831 0.02 2 73 30 9 GLY CA C 44.49 0.2 1 74 30 9 GLY N N 106.575 0.2 1 75 31 10 LEU H H 7.922 0.02 1 76 31 10 LEU HA H 4.65 0.02 1 77 31 10 LEU HB2 H 0.878 0.02 2 78 31 10 LEU HB3 H 1.561 0.02 2 79 31 10 LEU HG H 1.222 0.02 1 80 31 10 LEU HD1 H 0.539 0.02 2 81 31 10 LEU HD2 H 0.503 0.02 2 82 31 10 LEU CA C 52.459 0.2 1 83 31 10 LEU CB C 44.36 0.2 1 84 31 10 LEU CG C 26.434 0.2 1 85 31 10 LEU CD1 C 27.093 0.2 1 86 31 10 LEU CD2 C 22.918 0.2 1 87 31 10 LEU N N 115.112 0.2 1 88 32 11 SER H H 7.972 0.02 1 89 32 11 SER HA H 4.656 0.02 1 90 32 11 SER HB2 H 3.798 0.02 2 91 32 11 SER HB3 H 3.739 0.02 2 92 32 11 SER CA C 56.95 0.2 1 93 32 11 SER CB C 65.743 0.2 1 94 32 11 SER N N 111.976 0.2 1 95 33 12 GLY H H 8.85 0.02 1 96 33 12 GLY HA2 H 3.889 0.02 2 97 33 12 GLY HA3 H 3.798 0.02 2 98 33 12 GLY CA C 46.663 0.2 1 99 33 12 GLY N N 107.294 0.2 1 100 34 13 GLN HA H 3.815 0.02 1 101 34 13 GLN HB2 H 1.967 0.02 2 102 34 13 GLN HB3 H 2.066 0.02 2 103 34 13 GLN HG2 H 2.369 0.02 2 104 34 13 GLN HG3 H 2.369 0.02 2 105 34 13 GLN CA C 57.917 0.2 1 106 34 13 GLN CB C 28.544 0.2 1 107 34 13 GLN CG C 33.686 0.2 1 108 35 14 LEU H H 7.712 0.02 1 109 35 14 LEU HA H 3.751 0.02 1 110 35 14 LEU HB2 H 1.389 0.02 2 111 35 14 LEU HB3 H 1.807 0.02 2 112 35 14 LEU HG H 1.455 0.02 1 113 35 14 LEU HD1 H 0.452 0.02 2 114 35 14 LEU HD2 H 0.851 0.02 2 115 35 14 LEU CA C 59.717 0.2 1 116 35 14 LEU CB C 42.027 0.2 1 117 35 14 LEU CG C 29.66 0.2 1 118 35 14 LEU CD1 C 25.538 0.2 1 119 35 14 LEU CD2 C 24.473 0.2 1 120 35 14 LEU N N 117.563 0.2 1 121 36 15 GLU H H 6.729 0.02 1 122 36 15 GLU HA H 3.388 0.02 1 123 36 15 GLU HB2 H 1.263 0.02 2 124 36 15 GLU HB3 H 1.833 0.02 2 125 36 15 GLU HG2 H 1.923 0.02 2 126 36 15 GLU HG3 H 1.923 0.02 2 127 36 15 GLU CA C 59.263 0.2 1 128 36 15 GLU CB C 28.614 0.2 1 129 36 15 GLU CG C 35.571 0.2 1 130 36 15 GLU N N 116.196 0.2 1 131 37 16 LYS H H 7.593 0.02 1 132 37 16 LYS HA H 3.734 0.02 1 133 37 16 LYS HB2 H 1.742 0.02 2 134 37 16 LYS HB3 H 1.742 0.02 2 135 37 16 LYS HG2 H 1.275 0.02 2 136 37 16 LYS HG3 H 1.422 0.02 2 137 37 16 LYS HD2 H 1.535 0.02 2 138 37 16 LYS HD3 H 1.535 0.02 2 139 37 16 LYS HE2 H 2.828 0.02 2 140 37 16 LYS HE3 H 2.828 0.02 2 141 37 16 LYS CA C 60.01 0.2 1 142 37 16 LYS CB C 32.521 0.2 1 143 37 16 LYS CG C 25.083 0.2 1 144 37 16 LYS CD C 29.144 0.2 1 145 37 16 LYS CE C 43.696 0.2 1 146 37 16 LYS N N 116.536 0.2 1 147 38 17 ASN H H 8.376 0.02 1 148 38 17 ASN HA H 4.299 0.02 1 149 38 17 ASN HB2 H 2.614 0.02 2 150 38 17 ASN HB3 H 2.737 0.02 2 151 38 17 ASN CA C 56.312 0.2 1 152 38 17 ASN CB C 38.312 0.2 1 153 38 17 ASN N N 117.4 0.2 1 154 39 18 VAL H H 7.836 0.02 1 155 39 18 VAL HA H 3.431 0.02 1 156 39 18 VAL HB H 1.928 0.02 1 157 39 18 VAL HG1 H 0.733 0.02 2 158 39 18 VAL HG2 H 0.891 0.02 2 159 39 18 VAL CA C 67.475 0.2 1 160 39 18 VAL CB C 31.404 0.2 1 161 39 18 VAL CG1 C 22.877 0.2 1 162 39 18 VAL CG2 C 24.75 0.2 1 163 39 18 VAL N N 117.957 0.2 1 164 40 19 ARG H H 8.62 0.02 1 165 40 19 ARG HA H 3.725 0.02 1 166 40 19 ARG HB2 H 1.758 0.02 2 167 40 19 ARG HB3 H 1.758 0.02 2 168 40 19 ARG HG2 H 1.492 0.02 2 169 40 19 ARG HG3 H 1.492 0.02 2 170 40 19 ARG HD2 H 3.058 0.02 2 171 40 19 ARG HD3 H 3.058 0.02 2 172 40 19 ARG CA C 60.149 0.2 1 173 40 19 ARG CB C 29.242 0.2 1 174 40 19 ARG CG C 27.606 0.2 1 175 40 19 ARG CD C 43.062 0.2 1 176 40 19 ARG N N 118.278 0.2 1 177 41 20 ALA H H 7.735 0.02 1 178 41 20 ALA HA H 4.076 0.02 1 179 41 20 ALA HB H 1.41 0.02 1 180 41 20 ALA CA C 55.126 0.2 1 181 41 20 ALA CB C 17.59 0.2 1 182 41 20 ALA N N 118.911 0.2 1 183 42 21 GLN H H 7.494 0.02 1 184 42 21 GLN HA H 3.967 0.02 1 185 42 21 GLN HB2 H 1.965 0.02 2 186 42 21 GLN HB3 H 2.042 0.02 2 187 42 21 GLN HG2 H 2.287 0.02 2 188 42 21 GLN HG3 H 2.538 0.02 2 189 42 21 GLN HE21 H 6.82 0.02 2 190 42 21 GLN HE22 H 7.443 0.02 2 191 42 21 GLN CA C 57.496 0.2 1 192 42 21 GLN CB C 28.474 0.2 1 193 42 21 GLN CG C 32.664 0.2 1 194 42 21 GLN N N 115.896 0.2 1 195 42 21 GLN NE2 N 109.776 0.2 1 196 43 22 LEU H H 8.134 0.02 1 197 43 22 LEU HA H 3.941 0.02 1 198 43 22 LEU HB2 H 1.418 0.02 2 199 43 22 LEU HB3 H 1.755 0.02 2 200 43 22 LEU HG H 1.667 0.02 1 201 43 22 LEU HD1 H 0.671 0.02 2 202 43 22 LEU HD2 H 0.591 0.02 2 203 43 22 LEU CA C 56.447 0.2 1 204 43 22 LEU CB C 41.312 0.2 1 205 43 22 LEU CG C 26.361 0.2 1 206 43 22 LEU CD1 C 23.504 0.2 1 207 43 22 LEU CD2 C 25.995 0.2 1 208 43 22 LEU N N 116.448 0.2 1 209 44 23 SER H H 7.691 0.02 1 210 44 23 SER HA H 4.166 0.02 1 211 44 23 SER HB2 H 3.925 0.02 2 212 44 23 SER HB3 H 3.925 0.02 2 213 44 23 SER CA C 61.545 0.2 1 214 44 23 SER CB C 63.219 0.2 1 215 44 23 SER N N 113 0.2 1 216 45 24 THR H H 7.271 0.02 1 217 45 24 THR HA H 4.24 0.02 1 218 45 24 THR HB H 4.326 0.02 1 219 45 24 THR HG2 H 1.146 0.02 1 220 45 24 THR CA C 62.382 0.2 1 221 45 24 THR CB C 69.219 0.2 1 222 45 24 THR CG2 C 21.526 0.2 1 223 45 24 THR N N 108.296 0.2 1 224 46 25 ILE H H 7.346 0.02 1 225 46 25 ILE HA H 3.933 0.02 1 226 46 25 ILE HB H 1.823 0.02 1 227 46 25 ILE HG12 H 1.358 0.02 2 228 46 25 ILE HG13 H 0.965 0.02 2 229 46 25 ILE HG2 H 0.679 0.02 1 230 46 25 ILE HD1 H 0.539 0.02 1 231 46 25 ILE CA C 61.202 0.2 1 232 46 25 ILE CB C 37.915 0.2 1 233 46 25 ILE CG1 C 27.533 0.2 1 234 46 25 ILE CG2 C 17.308 0.2 1 235 46 25 ILE CD1 C 13.323 0.2 1 236 46 25 ILE N N 120.851 0.2 1 237 47 26 GLU H H 8.585 0.02 1 238 47 26 GLU HA H 4.148 0.02 1 239 47 26 GLU HB2 H 1.968 0.02 2 240 47 26 GLU HB3 H 2.038 0.02 2 241 47 26 GLU HG2 H 2.28 0.02 2 242 47 26 GLU HG3 H 2.28 0.02 2 243 47 26 GLU CA C 57.568 0.2 1 244 47 26 GLU CB C 29.66 0.2 1 245 47 26 GLU CG C 36.363 0.2 1 246 47 26 GLU N N 124.953 0.2 1 247 48 27 SER H H 8.27 0.02 1 248 48 27 SER HA H 4.459 0.02 1 249 48 27 SER HB2 H 3.685 0.02 2 250 48 27 SER HB3 H 3.944 0.02 2 251 48 27 SER CA C 58.335 0.2 1 252 48 27 SER CB C 64.392 0.2 1 253 48 27 SER N N 113.509 0.2 1 254 49 28 ASP H H 7.839 0.02 1 255 49 28 ASP HA H 4.788 0.02 1 256 49 28 ASP HB2 H 2.548 0.02 2 257 49 28 ASP HB3 H 2.548 0.02 2 258 49 28 ASP CA C 54.149 0.2 1 259 49 28 ASP CB C 41.691 0.2 1 260 49 28 ASP N N 120.262 0.2 1 261 50 29 GLU H H 8.28 0.02 1 262 50 29 GLU HA H 3.978 0.02 1 263 50 29 GLU HB2 H 1.816 0.02 2 264 50 29 GLU HB3 H 1.948 0.02 2 265 50 29 GLU HG2 H 2.057 0.02 2 266 50 29 GLU HG3 H 2.057 0.02 2 267 50 29 GLU CA C 56.307 0.2 1 268 50 29 GLU CB C 28.404 0.2 1 269 50 29 GLU CG C 36.176 0.2 1 270 50 29 GLU N N 118.642 0.2 1 271 51 30 VAL H H 8.089 0.02 1 272 51 30 VAL HA H 4.112 0.02 1 273 51 30 VAL HB H 1.533 0.02 1 274 51 30 VAL HG1 H 0.421 0.02 2 275 51 30 VAL HG2 H 0.242 0.02 2 276 51 30 VAL CA C 60.289 0.2 1 277 51 30 VAL CB C 33.986 0.2 1 278 51 30 VAL CG1 C 20.849 0.2 1 279 51 30 VAL CG2 C 18.979 0.2 1 280 51 30 VAL N N 114.289 0.2 1 281 52 31 THR H H 8.187 0.02 1 282 52 31 THR HA H 4.459 0.02 1 283 52 31 THR HB H 3.895 0.02 1 284 52 31 THR HG2 H 1.029 0.02 1 285 52 31 THR CA C 59.034 0.2 1 286 52 31 THR CB C 69.943 0.2 1 287 52 31 THR CG2 C 21.307 0.2 1 288 52 31 THR N N 118.021 0.2 1 289 53 32 PRO HA H 4.29 0.02 1 290 53 32 PRO HB2 H 1.214 0.02 2 291 53 32 PRO HB3 H 2.134 0.02 2 292 53 32 PRO HG2 H 1.031 0.02 2 293 53 32 PRO HG3 H 1.031 0.02 2 294 53 32 PRO HD2 H 3.299 0.02 2 295 53 32 PRO HD3 H 3.605 0.02 2 296 53 32 PRO CA C 62.049 0.2 1 297 53 32 PRO CB C 28.42 0.2 1 298 53 32 PRO CD C 50.24 0.2 1 299 54 33 ASP H H 8.472 0.02 1 300 54 33 ASP HA H 4.448 0.02 1 301 54 33 ASP HB2 H 2.493 0.02 2 302 54 33 ASP HB3 H 3.099 0.02 2 303 54 33 ASP CA C 53.16 0.2 1 304 54 33 ASP CB C 41.971 0.2 1 305 54 33 ASP N N 122.987 0.2 1 306 55 34 ARG HA H 3.715 0.02 1 307 55 34 ARG HB2 H 1.724 0.02 2 308 55 34 ARG HB3 H 1.791 0.02 2 309 55 34 ARG HG2 H 1.528 0.02 2 310 55 34 ARG HG3 H 1.528 0.02 2 311 55 34 ARG HD2 H 3.069 0.02 2 312 55 34 ARG HD3 H 3.069 0.02 2 313 55 34 ARG CA C 59.8 0.2 1 314 55 34 ARG CB C 29.59 0.2 1 315 55 34 ARG CG C 27.02 0.2 1 316 55 34 ARG CD C 43.208 0.2 1 317 56 35 ARG H H 7.692 0.02 1 318 56 35 ARG HA H 3.976 0.02 1 319 56 35 ARG HB2 H 1.855 0.02 2 320 56 35 ARG HB3 H 1.855 0.02 2 321 56 35 ARG HG2 H 1.729 0.02 2 322 56 35 ARG HG3 H 1.523 0.02 2 323 56 35 ARG HD2 H 3.134 0.02 2 324 56 35 ARG HD3 H 3.134 0.02 2 325 56 35 ARG CA C 58.824 0.2 1 326 56 35 ARG CB C 29.451 0.2 1 327 56 35 ARG CG C 27.338 0.2 1 328 56 35 ARG CD C 43.208 0.2 1 329 56 35 ARG N N 118.544 0.2 1 330 56 35 ARG NH2 N 74.392 0.2 1 331 57 36 PHE H H 7.98 0.02 1 332 57 36 PHE HA H 4.062 0.02 1 333 57 36 PHE HB2 H 2.979 0.02 2 334 57 36 PHE HB3 H 3.367 0.02 2 335 57 36 PHE HD1 H 6.851 0.02 3 336 57 36 PHE HD2 H 6.851 0.02 3 337 57 36 PHE HE1 H 7.022 0.02 3 338 57 36 PHE HE2 H 7.022 0.02 3 339 57 36 PHE HZ H 6.913 0.02 1 340 57 36 PHE CA C 61.824 0.2 1 341 57 36 PHE CB C 39.846 0.2 1 342 57 36 PHE CD2 C 131.5 0.2 3 343 57 36 PHE CE2 C 131.7 0.2 3 344 57 36 PHE CZ C 129.333 0.2 1 345 57 36 PHE N N 120.808 0.2 1 346 58 37 ARG H H 8.245 0.02 1 347 58 37 ARG HA H 2.948 0.02 1 348 58 37 ARG HB2 H 1 0.02 2 349 58 37 ARG HB3 H 1.415 0.02 2 350 58 37 ARG HG2 H 1.226 0.02 2 351 58 37 ARG HG3 H 0.369 0.02 2 352 58 37 ARG HD2 H 2.727 0.02 2 353 58 37 ARG HD3 H 2.473 0.02 2 354 58 37 ARG CA C 60.079 0.2 1 355 58 37 ARG CB C 29.521 0.2 1 356 58 37 ARG CG C 28.375 0.2 1 357 58 37 ARG CD C 43.504 0.2 1 358 58 37 ARG N N 114.717 0.2 1 359 59 38 ALA H H 7.677 0.02 1 360 59 38 ALA HA H 4.019 0.02 1 361 59 38 ALA HB H 1.372 0.02 1 362 59 38 ALA CA C 54.908 0.2 1 363 59 38 ALA CB C 17.844 0.2 1 364 59 38 ALA N N 118.286 0.2 1 365 60 39 ARG H H 7.391 0.02 1 366 60 39 ARG HA H 3.969 0.02 1 367 60 39 ARG HB2 H 1.726 0.02 2 368 60 39 ARG HB3 H 1.726 0.02 2 369 60 39 ARG HG2 H 1.502 0.02 2 370 60 39 ARG HG3 H 1.729 0.02 2 371 60 39 ARG HD2 H 3.161 0.02 2 372 60 39 ARG HD3 H 3.033 0.02 2 373 60 39 ARG CA C 58.963 0.2 1 374 60 39 ARG CB C 29.869 0.2 1 375 60 39 ARG CG C 27.02 0.2 1 376 60 39 ARG CD C 43.941 0.2 1 377 60 39 ARG N N 116.909 0.2 1 378 61 40 VAL H H 7.648 0.02 1 379 61 40 VAL HA H 3.12 0.02 1 380 61 40 VAL HB H 1.89 0.02 1 381 61 40 VAL HG1 H 0.804 0.02 2 382 61 40 VAL HG2 H 0.203 0.02 2 383 61 40 VAL CA C 66.638 0.2 1 384 61 40 VAL CB C 31.125 0.2 1 385 61 40 VAL CG1 C 22.225 0.2 1 386 61 40 VAL CG2 C 23.306 0.2 1 387 61 40 VAL N N 119.623 0.2 1 388 62 41 ASP H H 8.613 0.02 1 389 62 41 ASP HA H 3.99 0.02 1 390 62 41 ASP HB2 H 2.693 0.02 2 391 62 41 ASP HB3 H 2.901 0.02 2 392 62 41 ASP CA C 58.475 0.2 1 393 62 41 ASP CB C 43.056 0.2 1 394 62 41 ASP N N 119.195 0.2 1 395 63 42 ASP H H 8.073 0.02 1 396 63 42 ASP HA H 4.16 0.02 1 397 63 42 ASP HB2 H 2.518 0.02 2 398 63 42 ASP HB3 H 2.698 0.02 2 399 63 42 ASP CA C 57.707 0.2 1 400 63 42 ASP CB C 41.242 0.2 1 401 63 42 ASP N N 114.273 0.2 1 402 64 43 ALA H H 7.623 0.02 1 403 64 43 ALA HA H 4.049 0.02 1 404 64 43 ALA HB H 1.274 0.02 1 405 64 43 ALA CA C 55.056 0.2 1 406 64 43 ALA CB C 18.706 0.2 1 407 64 43 ALA N N 119.771 0.2 1 408 65 44 ILE H H 8.366 0.02 1 409 65 44 ILE HA H 3.397 0.02 1 410 65 44 ILE HB H 1.795 0.02 1 411 65 44 ILE HG12 H 1.947 0.02 2 412 65 44 ILE HG13 H 0.601 0.02 2 413 65 44 ILE HG2 H 0.591 0.02 1 414 65 44 ILE HD1 H 0.485 0.02 1 415 65 44 ILE CA C 65.801 0.2 1 416 65 44 ILE CB C 37.753 0.2 1 417 65 44 ILE CG1 C 29.168 0.2 1 418 65 44 ILE CG2 C 17.791 0.2 1 419 65 44 ILE CD1 C 14.421 0.2 1 420 65 44 ILE N N 116.385 0.2 1 421 66 45 ARG H H 8.486 0.02 1 422 66 45 ARG HA H 3.63 0.02 1 423 66 45 ARG HB2 H 1.821 0.02 2 424 66 45 ARG HB3 H 1.533 0.02 2 425 66 45 ARG HG2 H 1.718 0.02 2 426 66 45 ARG HG3 H 1.191 0.02 2 427 66 45 ARG HD2 H 2.904 0.02 2 428 66 45 ARG HD3 H 3.118 0.02 2 429 66 45 ARG CA C 60.638 0.2 1 430 66 45 ARG CB C 29.521 0.2 1 431 66 45 ARG CG C 30.275 0.2 1 432 66 45 ARG CD C 42.842 0.2 1 433 66 45 ARG N N 116.201 0.2 1 434 67 46 GLU H H 8.551 0.02 1 435 67 46 GLU HA H 3.855 0.02 1 436 67 46 GLU HB2 H 1.88 0.02 2 437 67 46 GLU HB3 H 2.044 0.02 2 438 67 46 GLU HG2 H 2.108 0.02 2 439 67 46 GLU HG3 H 2.235 0.02 2 440 67 46 GLU CA C 59.382 0.2 1 441 67 46 GLU CB C 29.242 0.2 1 442 67 46 GLU CG C 35.535 0.2 1 443 67 46 GLU N N 119.373 0.2 1 444 68 47 GLY H H 8.013 0.02 1 445 68 47 GLY HA2 H 3.837 0.02 2 446 68 47 GLY HA3 H 3.229 0.02 2 447 68 47 GLY CA C 46.963 0.2 1 448 68 47 GLY N N 104.742 0.2 1 449 69 48 LEU H H 7.885 0.02 1 450 69 48 LEU HA H 4.092 0.02 1 451 69 48 LEU HB2 H 1.66 0.02 2 452 69 48 LEU HB3 H 1.753 0.02 2 453 69 48 LEU HG H 1.565 0.02 1 454 69 48 LEU HD1 H 0.461 0.02 2 455 69 48 LEU HD2 H 0.47 0.02 2 456 69 48 LEU CA C 57.216 0.2 1 457 69 48 LEU CB C 40.852 0.2 1 458 69 48 LEU CG C 27.02 0.2 1 459 69 48 LEU CD1 C 26.141 0.2 1 460 69 48 LEU CD2 C 23.52 0.2 1 461 69 48 LEU N N 117.268 0.2 1 462 70 49 LYS H H 8.386 0.02 1 463 70 49 LYS HA H 3.296 0.02 1 464 70 49 LYS HB2 H 1.564 0.02 2 465 70 49 LYS HB3 H 1.657 0.02 2 466 70 49 LYS HG2 H 1.03 0.02 2 467 70 49 LYS HG3 H 1.134 0.02 2 468 70 49 LYS HD2 H 1.503 0.02 2 469 70 49 LYS HD3 H 1.503 0.02 2 470 70 49 LYS HE2 H 2.733 0.02 2 471 70 49 LYS HE3 H 2.733 0.02 2 472 70 49 LYS CA C 59.94 0.2 1 473 70 49 LYS CB C 31.753 0.2 1 474 70 49 LYS CG C 24.823 0.2 1 475 70 49 LYS CD C 29.584 0.2 1 476 70 49 LYS CE C 41.89 0.2 1 477 70 49 LYS N N 121.607 0.2 1 478 71 50 ALA H H 6.983 0.02 1 479 71 50 ALA HA H 4.02 0.02 1 480 71 50 ALA HB H 1.365 0.02 1 481 71 50 ALA CA C 54.289 0.2 1 482 71 50 ALA CB C 18.427 0.2 1 483 71 50 ALA N N 117.804 0.2 1 484 72 51 LEU H H 7.043 0.02 1 485 72 51 LEU HA H 4.356 0.02 1 486 72 51 LEU HB2 H 1.799 0.02 2 487 72 51 LEU HB3 H 1.877 0.02 2 488 72 51 LEU HG H 1.592 0.02 1 489 72 51 LEU HD1 H 0.793 0.02 2 490 72 51 LEU HD2 H 0.556 0.02 2 491 72 51 LEU CA C 53.87 0.2 1 492 72 51 LEU CB C 43.126 0.2 1 493 72 51 LEU CG C 27.109 0.2 1 494 72 51 LEU CD1 C 22.405 0.2 1 495 72 51 LEU CD2 C 21.6 0.2 1 496 72 51 LEU N N 113.601 0.2 1 497 73 52 GLY H H 7.435 0.02 1 498 73 52 GLY HA2 H 3.939 0.02 2 499 73 52 GLY HA3 H 3.19 0.02 2 500 73 52 GLY CA C 44.8 0.2 1 501 73 52 GLY N N 103.009 0.2 1 502 74 53 TYR H H 7.369 0.02 1 503 74 53 TYR HA H 4.522 0.02 1 504 74 53 TYR HB2 H 2.488 0.02 2 505 74 53 TYR HB3 H 2.783 0.02 2 506 74 53 TYR HD1 H 6.531 0.02 3 507 74 53 TYR HD2 H 6.531 0.02 3 508 74 53 TYR HE1 H 6.495 0.02 3 509 74 53 TYR HE2 H 6.495 0.02 3 510 74 53 TYR CA C 57.498 0.2 1 511 74 53 TYR CB C 37.195 0.2 1 512 74 53 TYR CD1 C 133.831 0.2 3 513 74 53 TYR CE1 C 118.228 0.2 3 514 74 53 TYR N N 119.206 0.2 1 515 75 54 TYR H H 8.884 0.02 1 516 75 54 TYR HA H 4.17 0.02 1 517 75 54 TYR HB2 H 2.765 0.02 2 518 75 54 TYR HB3 H 3.089 0.02 2 519 75 54 TYR HD1 H 6.936 0.02 3 520 75 54 TYR HD2 H 6.936 0.02 3 521 75 54 TYR HE1 H 6.678 0.02 3 522 75 54 TYR HE2 H 6.678 0.02 3 523 75 54 TYR CA C 58.265 0.2 1 524 75 54 TYR CB C 38.939 0.2 1 525 75 54 TYR CD1 C 132.477 0.2 3 526 75 54 TYR CE1 C 118.411 0.2 3 527 75 54 TYR N N 120.134 0.2 1 528 76 55 GLN H H 9.792 0.02 1 529 76 55 GLN HA H 4.856 0.02 1 530 76 55 GLN HB2 H 1.827 0.02 2 531 76 55 GLN HB3 H 2.138 0.02 2 532 76 55 GLN HG2 H 2.204 0.02 2 533 76 55 GLN HG3 H 2.204 0.02 2 534 76 55 GLN CA C 53.602 0.2 1 535 76 55 GLN CB C 29.782 0.2 1 536 76 55 GLN CG C 33.759 0.2 1 537 76 55 GLN N N 120.184 0.2 1 538 77 56 PRO HA H 4.598 0.02 1 539 77 56 PRO HB2 H 1.302 0.02 2 540 77 56 PRO HB3 H 1.881 0.02 2 541 77 56 PRO HG2 H 0.459 0.02 2 542 77 56 PRO HG3 H 0.459 0.02 2 543 77 56 PRO HD2 H 3.463 0.02 2 544 77 56 PRO HD3 H 3.749 0.02 2 545 77 56 PRO CA C 63.707 0.2 1 546 77 56 PRO CB C 33.777 0.2 1 547 77 56 PRO CG C 26.361 0.2 1 548 77 56 PRO CD C 50.826 0.2 1 549 78 57 THR H H 8.423 0.02 1 550 78 57 THR HA H 4.39 0.02 1 551 78 57 THR HB H 3.799 0.02 1 552 78 57 THR HG2 H 1.032 0.02 1 553 78 57 THR CA C 61.963 0.2 1 554 78 57 THR CB C 70.824 0.2 1 555 78 57 THR CG2 C 21.38 0.2 1 556 78 57 THR N N 112.352 0.2 1 557 79 58 ILE H H 8.584 0.02 1 558 79 58 ILE HA H 4.324 0.02 1 559 79 58 ILE HB H 1.418 0.02 1 560 79 58 ILE HG12 H 0.621 0.02 2 561 79 58 ILE HG13 H 1.128 0.02 2 562 79 58 ILE HG2 H 0.069 0.02 1 563 79 58 ILE HD1 H 0.62 0.02 1 564 79 58 ILE CA C 60.986 0.2 1 565 79 58 ILE CB C 40.335 0.2 1 566 79 58 ILE CG1 C 29.296 0.2 1 567 79 58 ILE CG2 C 18.581 0.2 1 568 79 58 ILE CD1 C 15.684 0.2 1 569 79 58 ILE N N 124.666 0.2 1 570 80 59 GLU H H 8.375 0.02 1 571 80 59 GLU HA H 4.485 0.02 1 572 80 59 GLU HB2 H 1.647 0.02 2 573 80 59 GLU HB3 H 1.847 0.02 2 574 80 59 GLU HG2 H 1.957 0.02 2 575 80 59 GLU HG3 H 1.957 0.02 2 576 80 59 GLU CA C 53.999 0.2 1 577 80 59 GLU CB C 33.089 0.2 1 578 80 59 GLU CG C 36.25 0.2 1 579 80 59 GLU N N 125.82 0.2 1 580 81 60 PHE H H 8.916 0.02 1 581 81 60 PHE HA H 5.522 0.02 1 582 81 60 PHE HB2 H 2.722 0.02 2 583 81 60 PHE HB3 H 2.778 0.02 2 584 81 60 PHE HD1 H 7.065 0.02 3 585 81 60 PHE HD2 H 7.065 0.02 3 586 81 60 PHE HE1 H 7.036 0.02 3 587 81 60 PHE HE2 H 7.036 0.02 3 588 81 60 PHE HZ H 6.869 0.02 1 589 81 60 PHE CA C 57.359 0.2 1 590 81 60 PHE CB C 42.149 0.2 1 591 81 60 PHE CD2 C 131.665 0.2 3 592 81 60 PHE CE2 C 131.044 0.2 3 593 81 60 PHE CZ C 129.511 0.2 1 594 81 60 PHE N N 120.215 0.2 1 595 82 61 ASP H H 9.11 0.02 1 596 82 61 ASP HA H 4.641 0.02 1 597 82 61 ASP HB2 H 2.375 0.02 2 598 82 61 ASP HB3 H 2.607 0.02 2 599 82 61 ASP CA C 53.521 0.2 1 600 82 61 ASP CB C 43.335 0.2 1 601 82 61 ASP N N 120.518 0.2 1 602 83 62 LEU H H 8.399 0.02 1 603 83 62 LEU HA H 4.71 0.02 1 604 83 62 LEU HB2 H 1.053 0.02 2 605 83 62 LEU HB3 H 1.848 0.02 2 606 83 62 LEU HG H 1.328 0.02 1 607 83 62 LEU HD1 H 0.721 0.02 2 608 83 62 LEU HD2 H 0.753 0.02 2 609 83 62 LEU CA C 54.079 0.2 1 610 83 62 LEU CB C 42.092 0.2 1 611 83 62 LEU CG C 27.167 0.2 1 612 83 62 LEU CD1 C 23.284 0.2 1 613 83 62 LEU CD2 C 26.25 0.2 1 614 83 62 LEU N N 126.131 0.2 1 615 84 63 ARG H H 8.719 0.02 1 616 84 63 ARG HA H 4.404 0.02 1 617 84 63 ARG HB2 H 1.579 0.02 2 618 84 63 ARG HB3 H 1.758 0.02 2 619 84 63 ARG HG2 H 2.174 0.02 2 620 84 63 ARG HG3 H 2.174 0.02 2 621 84 63 ARG HD2 H 3.003 0.02 2 622 84 63 ARG HD3 H 3.031 0.02 2 623 84 63 ARG CA C 53.055 0.2 1 624 84 63 ARG CB C 27.379 0.2 1 625 84 63 ARG CG C 27.386 0.2 1 626 84 63 ARG CD C 41.5 0.2 1 627 84 63 ARG N N 127.832 0.2 1 628 85 64 PRO HA H 4.514 0.02 1 629 85 64 PRO HB2 H 2.265 0.02 2 630 85 64 PRO HB3 H 1.613 0.02 2 631 85 64 PRO HG2 H 2.024 0.02 2 632 85 64 PRO HG3 H 1.846 0.02 2 633 85 64 PRO HD2 H 3.502 0.02 2 634 85 64 PRO HD3 H 3.627 0.02 2 635 85 64 PRO CA C 61.521 0.2 1 636 85 64 PRO CB C 30.243 0.2 1 637 85 64 PRO CG C 27.473 0.2 1 638 85 64 PRO CD C 50.226 0.2 1 639 86 65 PRO HA H 4.521 0.02 1 640 86 65 PRO HB2 H 2.265 0.02 2 641 86 65 PRO HB3 H 1.618 0.02 2 642 86 65 PRO HG2 H 1.93 0.02 2 643 86 65 PRO HG3 H 1.965 0.02 2 644 86 65 PRO HD2 H 3.42 0.02 2 645 86 65 PRO HD3 H 3.698 0.02 2 646 86 65 PRO CA C 61.448 0.2 1 647 86 65 PRO CB C 30.316 0.2 1 648 86 65 PRO CG C 27.899 0.2 1 649 86 65 PRO CD C 49.8 0.2 1 650 87 66 PRO HA H 4.566 0.02 1 651 87 66 PRO HB2 H 1.971 0.02 2 652 87 66 PRO HB3 H 2.024 0.02 2 653 87 66 PRO HG2 H 1.674 0.02 2 654 87 66 PRO HG3 H 1.268 0.02 2 655 87 66 PRO HD2 H 3.32 0.02 2 656 87 66 PRO HD3 H 3.718 0.02 2 657 87 66 PRO CA C 61.727 0.2 1 658 87 66 PRO CB C 32.661 0.2 1 659 87 66 PRO CG C 26.288 0.2 1 660 87 66 PRO CD C 49.728 0.2 1 661 88 67 LYS H H 8.559 0.02 1 662 88 67 LYS HA H 3.874 0.02 1 663 88 67 LYS HB2 H 1.697 0.02 2 664 88 67 LYS HB3 H 1.697 0.02 2 665 88 67 LYS HG2 H 1.318 0.02 2 666 88 67 LYS HG3 H 1.399 0.02 2 667 88 67 LYS HD2 H 1.569 0.02 2 668 88 67 LYS HD3 H 1.569 0.02 2 669 88 67 LYS HE2 H 2.861 0.02 2 670 88 67 LYS HE3 H 2.861 0.02 2 671 88 67 LYS CA C 58.684 0.2 1 672 88 67 LYS CB C 32.102 0.2 1 673 88 67 LYS CG C 25.042 0.2 1 674 88 67 LYS CD C 28.778 0.2 1 675 88 67 LYS CE C 42.036 0.2 1 676 88 67 LYS N N 118.637 0.2 1 677 89 68 LYS H H 7.553 0.02 1 678 89 68 LYS HA H 4.316 0.02 1 679 89 68 LYS HB2 H 1.547 0.02 2 680 89 68 LYS HB3 H 1.622 0.02 2 681 89 68 LYS HG2 H 1.205 0.02 2 682 89 68 LYS HG3 H 1.205 0.02 2 683 89 68 LYS HD2 H 1.533 0.02 2 684 89 68 LYS HD3 H 1.533 0.02 2 685 89 68 LYS HE2 H 2.828 0.02 2 686 89 68 LYS HE3 H 2.828 0.02 2 687 89 68 LYS CA C 55.36 0.2 1 688 89 68 LYS CB C 34.875 0.2 1 689 89 68 LYS CG C 24.443 0.2 1 690 89 68 LYS CD C 29.071 0.2 1 691 89 68 LYS CE C 42.036 0.2 1 692 89 68 LYS N N 113.907 0.2 1 693 90 69 GLY H H 8.417 0.02 1 694 90 69 GLY HA2 H 4.19 0.02 2 695 90 69 GLY HA3 H 3.673 0.02 2 696 90 69 GLY CA C 43.893 0.2 1 697 90 69 GLY N N 108.871 0.2 1 698 91 70 ARG H H 8.291 0.02 1 699 91 70 ARG HA H 4.116 0.02 1 700 91 70 ARG HB2 H 1.384 0.02 2 701 91 70 ARG HB3 H 1.419 0.02 2 702 91 70 ARG HG2 H 1.284 0.02 2 703 91 70 ARG HG3 H 1.573 0.02 2 704 91 70 ARG HD2 H 2.861 0.02 2 705 91 70 ARG HD3 H 2.861 0.02 2 706 91 70 ARG CA C 56.242 0.2 1 707 91 70 ARG CB C 31.823 0.2 1 708 91 70 ARG CG C 28.102 0.2 1 709 91 70 ARG CD C 43.501 0.2 1 710 91 70 ARG N N 117 0.2 1 711 92 71 GLN H H 8.374 0.02 1 712 92 71 GLN HA H 4.261 0.02 1 713 92 71 GLN HB2 H 1.665 0.02 2 714 92 71 GLN HB3 H 1.847 0.02 2 715 92 71 GLN HG2 H 2.177 0.02 2 716 92 71 GLN HG3 H 2.032 0.02 2 717 92 71 GLN HE21 H 6.74 0.02 2 718 92 71 GLN HE22 H 8.039 0.02 2 719 92 71 GLN CA C 55.196 0.2 1 720 92 71 GLN CB C 29.242 0.2 1 721 92 71 GLN CG C 33.027 0.2 1 722 92 71 GLN N N 121.361 0.2 1 723 92 71 GLN NE2 N 108.7 0.2 1 724 93 72 VAL H H 8.786 0.02 1 725 93 72 VAL HA H 4.39 0.02 1 726 93 72 VAL HB H 1.734 0.02 1 727 93 72 VAL HG1 H 0.789 0.02 2 728 93 72 VAL HG2 H 0.705 0.02 2 729 93 72 VAL CA C 62.312 0.2 1 730 93 72 VAL CB C 33.71 0.2 1 731 93 72 VAL CG1 C 21.966 0.2 1 732 93 72 VAL CG2 C 21.6 0.2 1 733 93 72 VAL N N 126.074 0.2 1 734 94 73 LEU H H 8.49 0.02 1 735 94 73 LEU HA H 4.848 0.02 1 736 94 73 LEU HB2 H 0.983 0.02 2 737 94 73 LEU HB3 H 1.821 0.02 2 738 94 73 LEU HG H 1.372 0.02 1 739 94 73 LEU HD1 H 0.698 0.02 2 740 94 73 LEU HD2 H 0.787 0.02 2 741 94 73 LEU CA C 53.172 0.2 1 742 94 73 LEU CB C 44.312 0.2 1 743 94 73 LEU CG C 27.386 0.2 1 744 94 73 LEU CD1 C 26.384 0.2 1 745 94 73 LEU CD2 C 23.506 0.2 1 746 94 73 LEU N N 126.555 0.2 1 747 95 74 ILE H H 8.854 0.02 1 748 95 74 ILE HA H 4.693 0.02 1 749 95 74 ILE HB H 1.89 0.02 1 750 95 74 ILE HG12 H 0.855 0.02 2 751 95 74 ILE HG13 H 1.508 0.02 2 752 95 74 ILE HG2 H 0.636 0.02 1 753 95 74 ILE HD1 H 0.7 0.02 1 754 95 74 ILE CA C 60.01 0.2 1 755 95 74 ILE CB C 39.219 0.2 1 756 95 74 ILE CG1 C 28.546 0.2 1 757 95 74 ILE CG2 C 17.278 0.2 1 758 95 74 ILE CD1 C 13.323 0.2 1 759 95 74 ILE N N 125.964 0.2 1 760 96 75 ALA H H 8.74 0.02 1 761 96 75 ALA HA H 4.485 0.02 1 762 96 75 ALA HB H 0.777 0.02 1 763 96 75 ALA CA C 49.684 0.2 1 764 96 75 ALA CB C 20.032 0.2 1 765 96 75 ALA N N 128.118 0.2 1 766 97 76 LYS H H 8.949 0.02 1 767 97 76 LYS HA H 4.382 0.02 1 768 97 76 LYS HB2 H 1.457 0.02 2 769 97 76 LYS HB3 H 1.581 0.02 2 770 97 76 LYS HG3 H 1.056 0.02 2 771 97 76 LYS HD2 H 1.394 0.02 2 772 97 76 LYS HD3 H 1.394 0.02 2 773 97 76 LYS HE2 H 2.675 0.02 2 774 97 76 LYS HE3 H 2.675 0.02 2 775 97 76 LYS CA C 55.475 0.2 1 776 97 76 LYS CB C 32.242 0.2 1 777 97 76 LYS CG C 25.017 0.2 1 778 97 76 LYS CD C 29.071 0.2 1 779 97 76 LYS CE C 41.89 0.2 1 780 97 76 LYS N N 123.492 0.2 1 781 98 77 VAL H H 8.704 0.02 1 782 98 77 VAL HA H 4.416 0.02 1 783 98 77 VAL HB H 1.693 0.02 1 784 98 77 VAL HG1 H 0.672 0.02 2 785 98 77 VAL HG2 H 0.455 0.02 2 786 98 77 VAL CA C 61.335 0.2 1 787 98 77 VAL CB C 33.497 0.2 1 788 98 77 VAL CG1 C 22.334 0.2 1 789 98 77 VAL CG2 C 22.44 0.2 1 790 98 77 VAL N N 126.648 0.2 1 791 99 78 THR H H 8.824 0.02 1 792 99 78 THR HA H 4.54 0.02 1 793 99 78 THR HB H 3.984 0.02 1 794 99 78 THR HG2 H 1.053 0.02 1 795 99 78 THR CA C 59.065 0.2 1 796 99 78 THR CB C 69.827 0.2 1 797 99 78 THR CG2 C 21.014 0.2 1 798 99 78 THR N N 122.549 0.2 1 799 100 79 PRO HA H 3.5 0.02 1 800 100 79 PRO HB2 H 1 0.02 2 801 100 79 PRO HB3 H 1.294 0.02 2 802 100 79 PRO HG2 H 1.284 0.02 2 803 100 79 PRO HG3 H 1.834 0.02 2 804 100 79 PRO HD2 H 3.747 0.02 2 805 100 79 PRO HD3 H 3.463 0.02 2 806 100 79 PRO CA C 65.382 0.2 1 807 100 79 PRO CB C 31.544 0.2 1 808 100 79 PRO CG C 27.409 0.2 1 809 100 79 PRO CD C 50.826 0.2 1 810 101 80 GLY H H 7.772 0.02 1 811 101 80 GLY HA2 H 4.004 0.02 2 812 101 80 GLY HA3 H 3.502 0.02 2 813 101 80 GLY CA C 44.242 0.2 1 814 101 80 GLY N N 100.098 0.2 1 815 102 81 VAL H H 8.178 0.02 1 816 102 81 VAL HA H 3.926 0.02 1 817 102 81 VAL HB H 1.908 0.02 1 818 102 81 VAL HG1 H 0.835 0.02 2 819 102 81 VAL HG2 H 0.791 0.02 2 820 102 81 VAL CA C 62.173 0.2 1 821 102 81 VAL CB C 33.149 0.2 1 822 102 81 VAL CG1 C 20.574 0.2 1 823 102 81 VAL CG2 C 21.035 0.2 1 824 102 81 VAL N N 116.731 0.2 1 825 103 82 LEU H H 8.235 0.02 1 826 103 82 LEU HA H 3.639 0.02 1 827 103 82 LEU HB2 H 1.035 0.02 2 828 103 82 LEU HB3 H 1.277 0.02 2 829 103 82 LEU HD1 H 0.268 0.02 2 830 103 82 LEU HD2 H 0.399 0.02 2 831 103 82 LEU CA C 54.289 0.2 1 832 103 82 LEU CB C 42.847 0.2 1 833 103 82 LEU CD1 C 23.492 0.2 1 834 103 82 LEU CD2 C 24.969 0.2 1 835 103 82 LEU N N 127.188 0.2 1 836 104 83 GLU H H 8.555 0.02 1 837 104 83 GLU HA H 4.117 0.02 1 838 104 83 GLU HB2 H 1.798 0.02 2 839 104 83 GLU HB3 H 1.798 0.02 2 840 104 83 GLU HG2 H 1.948 0.02 2 841 104 83 GLU HG3 H 1.998 0.02 2 842 104 83 GLU CA C 56.242 0.2 1 843 104 83 GLU CB C 30.707 0.2 1 844 104 83 GLU CG C 36.176 0.2 1 845 104 83 GLU N N 124.772 0.2 1 846 105 84 HIS H H 8.321 0.02 1 847 105 84 HIS CA C 56.866 0.2 1 848 105 84 HIS CB C 30.852 0.2 1 849 105 84 HIS N N 119.321 0.2 1 stop_ save_