data_17704 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RAGEC2-S100A13 tetrameric complex ; _BMRB_accession_number 17704 _BMRB_flat_file_name bmr17704.str _Entry_type original _Submission_date 2011-06-14 _Accession_date 2011-06-14 _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 Rani Sandhya G. . 2 Mohan Sepuru K. . 3 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 460 "13C chemical shifts" 349 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-26 original BMRB . stop_ _Original_release_date 2015-06-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interaction of S100A13 with Receptor for Advanced Glycation End products (RAGE) C2 domain ; _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 Rani Sandhya G. . 2 Mohan Sepuru K. . 3 Yu Chin . . 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 'RAGEC2-S100A13 tetrameric complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $entity_1 entity_1_2 $entity_1 entity_2_1 $entity_2 entity_2_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9645.887 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; LEEVQLVVEPEGGAVAPGGT VTLTCEVPAQPSPQIHWMKD GVPLPLPPSPVLILPEIGPQ DQGTYSCVATHSSHGPQESR AVSISIIEPGEEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 LEU 2 6 GLU 3 7 GLU 4 8 VAL 5 9 GLN 6 10 LEU 7 11 VAL 8 12 VAL 9 13 GLU 10 14 PRO 11 15 GLU 12 16 GLY 13 17 GLY 14 18 ALA 15 19 VAL 16 20 ALA 17 21 PRO 18 22 GLY 19 23 GLY 20 24 THR 21 25 VAL 22 26 THR 23 27 LEU 24 28 THR 25 29 CYS 26 30 GLU 27 31 VAL 28 32 PRO 29 33 ALA 30 34 GLN 31 35 PRO 32 36 SER 33 37 PRO 34 38 GLN 35 39 ILE 36 40 HIS 37 41 TRP 38 42 MET 39 43 LYS 40 44 ASP 41 45 GLY 42 46 VAL 43 47 PRO 44 48 LEU 45 49 PRO 46 50 LEU 47 51 PRO 48 52 PRO 49 53 SER 50 54 PRO 51 55 VAL 52 56 LEU 53 57 ILE 54 58 LEU 55 59 PRO 56 60 GLU 57 61 ILE 58 62 GLY 59 63 PRO 60 64 GLN 61 65 ASP 62 66 GLN 63 67 GLY 64 68 THR 65 69 TYR 66 70 SER 67 71 CYS 68 72 VAL 69 73 ALA 70 74 THR 71 75 HIS 72 76 SER 73 77 SER 74 78 HIS 75 79 GLY 76 80 PRO 77 81 GLN 78 82 GLU 79 83 SER 80 84 ARG 81 85 ALA 82 86 VAL 83 87 SER 84 88 ILE 85 89 SER 86 90 ILE 87 91 ILE 88 92 GLU 89 93 PRO 90 94 GLY 91 95 GLU 92 96 GLU 93 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 2ENS "Solution Structure Of The Third Ig-Like Domain From Human Advanced Glycosylation End Product-Specific Receptor" 95.70 96 100.00 100.00 3.06e-53 PDB 2LE9 "Ragec2-S100a13 Tetrameric Complex" 100.00 93 100.00 100.00 5.95e-56 PDB 4LP5 "Crystal Structure Of The Full-length Human Rage Extracellular Domain (vc1c2 Fragment)" 95.70 304 100.00 100.00 1.17e-51 PDB 4P2Y "Crystal Structure Of The Human Rage Ectodomain (fragment Vc1c2) In Complex With Mouse S100a6" 95.70 304 100.00 100.00 1.17e-51 DBJ BAA05958 "receptor of advanced glycosylation end products of proteins [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 DBJ BAA89369 "advanced glycation endproducts receptor [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 DBJ BAC65465 "soluble form of receptor for advanced glycation endproducts [Homo sapiens]" 100.00 347 100.00 100.00 3.66e-54 DBJ BAC65466 "N-terminal truncated form of receptor for advanced glycation endproducts [Homo sapiens]" 100.00 303 100.00 100.00 1.09e-54 DBJ BAG35995 "unnamed protein product [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 GB AAA03574 "receptor for advanced glycosylation end products, partial [Homo sapiens]" 100.00 404 100.00 100.00 8.67e-54 GB AAB47491 "receptor for advanced glycosylation end products [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 GB AAH20669 "Advanced glycosylation end product-specific receptor [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 GB AAQ10686 "advanced glycosylation end product-specific receptor variant sRAGE2, partial [Homo sapiens]" 100.00 147 100.00 100.00 1.80e-55 GB AAX07272 "receptor for advanced glycosylation end-products [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 REF NP_001127 "advanced glycosylation end product-specific receptor isoform 1 precursor [Homo sapiens]" 100.00 404 100.00 100.00 9.05e-54 REF NP_001193858 "advanced glycosylation end product-specific receptor isoform 2 precursor [Homo sapiens]" 100.00 420 100.00 100.00 9.73e-54 REF NP_001193861 "advanced glycosylation end product-specific receptor isoform 3 precursor [Homo sapiens]" 100.00 390 100.00 100.00 7.26e-54 REF NP_001193863 "advanced glycosylation end product-specific receptor isoform 4 precursor [Homo sapiens]" 100.00 363 100.00 100.00 5.07e-54 REF NP_001193869 "advanced glycosylation end product-specific receptor isoform 6 precursor [Homo sapiens]" 100.00 347 100.00 100.00 3.66e-54 SP Q15109 "RecName: Full=Advanced glycosylation end product-specific receptor; AltName: Full=Receptor for advanced glycosylation end produ" 100.00 404 100.00 100.00 9.05e-54 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11359.112 _Mol_thiol_state . _Details . _Residue_count 97 _Mol_residue_sequence ; AAEPLTELEESIETVVTTFF TFARQEGRKDSLSVNEFKEL VTQQLPHLLKDVGSLDEKMK SLDVNQDSELKFNEYWRLIG ELAKEIRKKKDLKIRKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 GLU 4 PRO 5 LEU 6 THR 7 GLU 8 LEU 9 GLU 10 GLU 11 SER 12 ILE 13 GLU 14 THR 15 VAL 16 VAL 17 THR 18 THR 19 PHE 20 PHE 21 THR 22 PHE 23 ALA 24 ARG 25 GLN 26 GLU 27 GLY 28 ARG 29 LYS 30 ASP 31 SER 32 LEU 33 SER 34 VAL 35 ASN 36 GLU 37 PHE 38 LYS 39 GLU 40 LEU 41 VAL 42 THR 43 GLN 44 GLN 45 LEU 46 PRO 47 HIS 48 LEU 49 LEU 50 LYS 51 ASP 52 VAL 53 GLY 54 SER 55 LEU 56 ASP 57 GLU 58 LYS 59 MET 60 LYS 61 SER 62 LEU 63 ASP 64 VAL 65 ASN 66 GLN 67 ASP 68 SER 69 GLU 70 LEU 71 LYS 72 PHE 73 ASN 74 GLU 75 TYR 76 TRP 77 ARG 78 LEU 79 ILE 80 GLY 81 GLU 82 LEU 83 ALA 84 LYS 85 GLU 86 ILE 87 ARG 88 LYS 89 LYS 90 LYS 91 ASP 92 LEU 93 LYS 94 ILE 95 ARG 96 LYS 97 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens BL21DE3 'pET 28a' RAGEC2 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens BL21DE3 pGEX-4T S100A13 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 $entity_1 'recombinant technology' . Escherichia coli . pET28a $entity_2 'recombinant technology' . Escherichia coli . pGEX-4T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C&15N labeled RAGEC2 and Unlabeled S100A13 (1:1)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-100% 13C; U-100% 15N]' $entity_2 1.1 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C &15N labeled S100A13 with Unlabeled RAGEC2 domain (1:1)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' $entity_2 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version '1.2 & 2.2' loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' ; Alexandre Bonvin, Utrecht University Bijvoet Center for Biomolecular Research Padualaan 8, 3584 CH Utrecht, the Netherlands ; http://www.nmr.chem.uu.nl/haddock/ stop_ loop_ _Task 'complex structure' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angles' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_13C-Filter_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-Filter NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_13C_Filter_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '13C Filter NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 dioxane C 13 'methyl carbon' ppm 66.5 external direct . . . 1 TSP H 1 protons ppm 0 internal direct . . . 1 'ammonium chloride' N 15 nitrogen ppm 75 external direct . . . 1 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-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HNCO' 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 entity_1_1 _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 5 1 LEU HA H 4.223 0.0 1 2 5 1 LEU HB2 H 1.437 0.0 2 3 5 1 LEU HB3 H 1.437 0.0 2 4 5 1 LEU HD1 H 0.686 0.0 2 5 5 1 LEU HD2 H 0.734 0.0 2 6 5 1 LEU H H 7.89 0.0 1 7 5 1 LEU C C 174.63 0.0 1 8 5 1 LEU CA C 52.545 0.0 1 9 5 1 LEU CB C 39.872 0.0 1 10 5 1 LEU CG C 24.241 0.0 1 11 5 1 LEU CD1 C 20.74 0.0 2 12 5 1 LEU CD2 C 22.202 0.0 2 13 5 1 LEU N N 121.5 0.0 1 14 6 2 GLU H H 8.326 0.0 1 15 6 2 GLU HA H 4.173 0.0 1 16 6 2 GLU HB2 H 1.786 0.0 2 17 6 2 GLU HB3 H 1.952 0.0 2 18 6 2 GLU HG2 H 2.164 0.0 2 19 6 2 GLU HG3 H 2.164 0.0 2 20 6 2 GLU C C 173.543 0.0 1 21 6 2 GLU CA C 53.261 0.0 1 22 6 2 GLU CB C 27.508 0.0 1 23 6 2 GLU CG C 33.875 0.0 1 24 6 2 GLU N N 120.7 0.0 1 25 7 3 GLU H H 8.223 0.0 1 26 7 3 GLU HA H 4.052 0.0 1 27 7 3 GLU HB2 H 1.784 0.0 2 28 7 3 GLU HB3 H 1.905 0.0 2 29 7 3 GLU C C 173.007 0.0 1 30 7 3 GLU CA C 54.749 0.0 1 31 7 3 GLU CB C 28.252 0.0 1 32 7 3 GLU CG C 33.977 0.0 1 33 7 3 GLU N N 121.2 0.0 1 34 8 4 VAL H H 7.742 0.0 1 35 8 4 VAL HA H 4.192 0.0 1 36 8 4 VAL HB H 1.52 0.0 1 37 8 4 VAL HG1 H 0.702 0.0 2 38 8 4 VAL HG2 H 0.638 0.0 2 39 8 4 VAL HG1 H 0.702 0.0 2 40 8 4 VAL HG2 H 0.638 0.0 2 41 8 4 VAL HG1 H 0.702 0.0 2 42 8 4 VAL HG2 H 0.638 0.0 2 43 8 4 VAL C C 172.43 0.0 1 44 8 4 VAL CA C 59.316 0.0 1 45 8 4 VAL CB C 30.482 0.0 1 46 8 4 VAL CG1 C 19.352 0.0 2 47 8 4 VAL CG2 C 19.284 0.0 2 48 8 4 VAL N N 119.727 0.0 1 49 9 5 GLN H H 8.943 0.0 1 50 9 5 GLN HA H 4.471 0.0 1 51 9 5 GLN HB2 H 1.886 0.0 2 52 9 5 GLN HB3 H 1.966 0.0 2 53 9 5 GLN HG2 H 2.182 0.0 2 54 9 5 GLN HG3 H 2.182 0.0 2 55 9 5 GLN C C 170.512 0.0 1 56 9 5 GLN CA C 51.39 0.0 1 57 9 5 GLN CB C 28.61 0.0 1 58 9 5 GLN CG C 30.899 0.0 1 59 9 5 GLN N N 126.6 0.0 1 60 10 6 LEU H H 8.563 0.0 1 61 10 6 LEU HA H 5.299 0.0 1 62 10 6 LEU HB2 H 1.519 0.0 2 63 10 6 LEU HB3 H 1.667 0.0 2 64 10 6 LEU HG H 1.429 0.0 1 65 10 6 LEU HD1 H 1.162 0.0 2 66 10 6 LEU HD2 H 0.915 0.0 2 67 10 6 LEU C C 172.944 0.0 1 68 10 6 LEU CA C 50.99 0.0 1 69 10 6 LEU CB C 42.022 0.0 1 70 10 6 LEU CG C 25.376 0.0 1 71 10 6 LEU CD1 C 23.378 0.0 2 72 10 6 LEU CD2 C 24.996 0.0 2 73 10 6 LEU N N 125.7 0.0 1 74 11 7 VAL H H 9.17 0.0 1 75 11 7 VAL HA H 4.238 0.0 1 76 11 7 VAL HB H 1.922 0.0 1 77 11 7 VAL HG1 H 0.84 0.0 2 78 11 7 VAL HG2 H 0.824 0.0 2 79 11 7 VAL C C 171.544 0.0 1 80 11 7 VAL CA C 58.358 0.0 1 81 11 7 VAL CB C 31.618 0.0 1 82 11 7 VAL CG1 C 18.668 0.0 2 83 11 7 VAL CG2 C 18.122 0.0 2 84 11 7 VAL N N 129.3 0.0 1 85 12 8 VAL H H 8.426 0.0 1 86 12 8 VAL HA H 4.78 0.0 1 87 12 8 VAL HB H 1.757 0.0 1 88 12 8 VAL HG1 H 0.74 0.0 2 89 12 8 VAL HG2 H 0.767 0.0 2 90 12 8 VAL C C 170.588 0.0 1 91 12 8 VAL CA C 57.256 0.0 1 92 12 8 VAL CB C 32.368 0.0 1 93 12 8 VAL CG1 C 19.699 0.0 2 94 12 8 VAL CG2 C 17.539 0.0 2 95 12 8 VAL N N 126.1 0.0 1 96 13 9 GLU H H 8.395 0.0 1 97 13 9 GLU HA H 4.533 0.0 1 98 13 9 GLU HB2 H 1.74 0.0 2 99 13 9 GLU HB3 H 1.909 0.0 2 100 13 9 GLU C C 170.981 0.0 1 101 13 9 GLU CA C 49.995 0.0 1 102 13 9 GLU CB C 30.497 0.0 1 103 13 9 GLU CG C 33.482 0.0 1 104 13 9 GLU N N 127.1 0.0 1 105 14 10 PRO HA H 4.65 0.0 1 106 14 10 PRO HB3 H 2.411 0.0 2 107 14 10 PRO HG2 H 1.888 0.0 2 108 14 10 PRO HG3 H 1.723 0.0 2 109 14 10 PRO C C 173.816 0.0 1 110 14 10 PRO CA C 60.053 0.0 1 111 14 10 PRO CB C 31.937 0.0 1 112 14 10 PRO CG C 22.995 0.0 1 113 14 10 PRO CD C 47.876 0.0 1 114 15 11 GLU H H 8.591 0.0 1 115 15 11 GLU HA H 4.055 0.0 1 116 15 11 GLU HB2 H 1.934 0.0 2 117 15 11 GLU HB3 H 2.068 0.0 2 118 15 11 GLU HG2 H 2.273 0.0 2 119 15 11 GLU HG3 H 2.273 0.0 2 120 15 11 GLU C C 175.216 0.0 1 121 15 11 GLU CA C 56.004 0.0 1 122 15 11 GLU CB C 27.122 0.0 1 123 15 11 GLU CG C 33.379 0.0 1 124 15 11 GLU N N 121.5 0.0 1 125 16 12 GLY H H 8.588 0.0 1 126 16 12 GLY HA2 H 4.102 0.0 2 127 16 12 GLY HA3 H 3.771 0.0 2 128 16 12 GLY C C 173.065 0.0 1 129 16 12 GLY CA C 42.275 0.0 1 130 16 12 GLY N N 110.9 0.0 1 131 17 13 GLY H H 8.134 0.0 1 132 17 13 GLY HA2 H 4.102 0.0 2 133 17 13 GLY HA3 H 3.203 0.0 2 134 17 13 GLY C C 167.573 0.0 1 135 17 13 GLY CA C 43.34 0.0 1 136 17 13 GLY N N 107.2 0.0 1 137 18 14 ALA H H 7.217 0.0 1 138 18 14 ALA HA H 5.296 0.0 1 139 18 14 ALA HB H 1.042 0.0 1 140 18 14 ALA C C 174.238 0.0 1 141 18 14 ALA CA C 47.26 0.0 1 142 18 14 ALA N N 120.2 0.0 1 143 19 15 VAL H H 8.24 0.0 1 144 19 15 VAL HA H 4.432 0.0 1 145 19 15 VAL HB H 1.833 0.0 1 146 19 15 VAL HG1 H 0.657 0.0 2 147 19 15 VAL HG2 H 0.693 0.0 2 148 19 15 VAL C C 170.719 0.0 1 149 19 15 VAL CA C 55.725 0.0 1 150 19 15 VAL CB C 33.859 0.0 1 151 19 15 VAL CG1 C 18.865 0.0 2 152 19 15 VAL CG2 C 17.121 0.0 2 153 19 15 VAL N N 118.7 0.0 1 154 20 16 ALA H H 8.091 0.0 1 155 20 16 ALA HA H 4.22 0.0 1 156 20 16 ALA HB H 1.76 0.0 1 157 20 16 ALA C C 172.063 0.0 1 158 20 16 ALA CA C 50.635 0.0 1 159 20 16 ALA CB C 14.19 0.0 1 160 20 16 ALA N N 126.4 0.0 1 161 21 17 PRO HA H 4.56 0.0 1 162 21 17 PRO HB2 H 1.11 0.0 2 163 21 17 PRO HB3 H 2.46 0.0 2 164 21 17 PRO HG2 H 1.32 0.0 2 165 21 17 PRO HG3 H 1.23 0.0 2 166 21 17 PRO C C 175.801 0.0 1 167 21 17 PRO CA C 63.86 0.0 1 168 21 17 PRO CB C 32.61 0.0 1 169 22 18 GLY H H 8.986 0.0 1 170 22 18 GLY HA2 H 4.45 0.0 2 171 22 18 GLY HA3 H 3.53 0.0 2 172 22 18 GLY C C 173.74 0.0 1 173 22 18 GLY CA C 45.73 0.0 1 174 22 18 GLY N N 112.8 0.0 1 175 23 19 GLY H H 8.247 0.0 1 176 23 19 GLY HA2 H 4.181 0.0 2 177 23 19 GLY HA3 H 3.528 0.0 2 178 23 19 GLY C C 168.142 0.0 1 179 23 19 GLY CA C 41.376 0.0 1 180 23 19 GLY N N 109.2 0.0 1 181 24 20 THR H H 7.847 0.0 1 182 24 20 THR HA H 5.134 0.0 1 183 24 20 THR HB H 3.707 0.0 1 184 24 20 THR HG2 H 0.832 0.0 1 185 24 20 THR C C 171.25 0.0 1 186 24 20 THR CA C 58.05 0.0 1 187 24 20 THR CB C 69.13 0.0 1 188 24 20 THR CG2 C 18.988 0.0 1 189 24 20 THR N N 113.4 0.0 1 190 25 21 VAL H H 8.047 0.0 1 191 25 21 VAL HA H 4.672 0.0 1 192 25 21 VAL HB H 1.588 0.0 1 193 25 21 VAL HG1 H 0.676 0.0 2 194 25 21 VAL HG2 H 0.601 0.0 2 195 25 21 VAL C C 171.13 0.0 1 196 25 21 VAL CA C 56.985 0.0 1 197 25 21 VAL CB C 32.373 0.0 1 198 25 21 VAL CG1 C 20.126 0.0 2 199 25 21 VAL CG2 C 18.954 0.0 2 200 25 21 VAL N N 126.8 0.0 1 201 26 22 THR H H 8.681 0.0 1 202 26 22 THR HA H 4.563 0.0 1 203 26 22 THR HB H 3.708 0.0 1 204 26 22 THR HG2 H 0.842 0.0 1 205 26 22 THR C C 170.47 0.0 1 206 26 22 THR CA C 58.985 0.0 1 207 26 22 THR CB C 67.87 0.0 1 208 26 22 THR CG2 C 18.371 0.0 1 209 26 22 THR N N 121.8 0.0 1 210 27 23 LEU H H 9.067 0.0 1 211 27 23 LEU HA H 5.012 0.0 1 212 27 23 LEU HB2 H 1.227 0.0 2 213 27 23 LEU HB3 H 1.402 0.0 2 214 27 23 LEU HG H 1.166 0.0 1 215 27 23 LEU HD1 H 0.218 0.0 2 216 27 23 LEU HD2 H 0.611 0.0 2 217 27 23 LEU C C 171.603 0.0 1 218 27 23 LEU CA C 50.952 0.0 1 219 27 23 LEU CB C 41.239 0.0 1 220 27 23 LEU CG C 25.372 0.0 1 221 27 23 LEU CD1 C 23.492 0.0 2 222 27 23 LEU CD2 C 24.12 0.0 2 223 27 23 LEU N N 130.1 0.0 1 224 28 24 THR H H 8.912 0.0 1 225 28 24 THR HA H 5.139 0.0 1 226 28 24 THR HB H 3.844 0.0 1 227 28 24 THR HG2 H 1.035 0.0 1 228 28 24 THR C C 170.288 0.0 1 229 28 24 THR CA C 58.258 0.0 1 230 28 24 THR CB C 68.369 0.0 1 231 28 24 THR CG2 C 18.371 0.0 1 232 28 24 THR N N 117.1 0.0 1 233 29 25 CYS H H 9.261 0.0 1 234 29 25 CYS HA H 5.324 0.0 1 235 29 25 CYS HB2 H 2.931 0.0 2 236 29 25 CYS HB3 H 2.735 0.0 2 237 29 25 CYS C C 170.7 0.0 1 238 29 25 CYS CA C 52.1 0.0 1 239 29 25 CYS CB C 43.25 0.0 1 240 29 25 CYS N N 128.0 0.0 1 241 30 26 GLU H H 8.955 0.0 1 242 30 26 GLU HA H 4.405 0.0 1 243 30 26 GLU HB2 H 1.805 0.0 2 244 30 26 GLU HB3 H 1.805 0.0 2 245 30 26 GLU HG2 H 1.943 0.0 2 246 30 26 GLU HG3 H 2.06 0.0 2 247 30 26 GLU C C 171.918 0.0 1 248 30 26 GLU CA C 52.38 0.0 1 249 30 26 GLU CB C 29.997 0.0 1 250 30 26 GLU CG C 33.261 0.0 1 251 30 26 GLU N N 124.8 0.0 1 252 31 27 VAL H H 8.596 0.0 1 253 31 27 VAL HA H 4.653 0.0 1 254 31 27 VAL HB H 2.016 0.0 1 255 31 27 VAL HG1 H 0.754 0.0 2 256 31 27 VAL HG2 H 0.693 0.0 2 257 31 27 VAL C C 171.192 0.0 1 258 31 27 VAL CA C 55.52 0.0 1 259 31 27 VAL CB C 29.92 0.0 1 260 31 27 VAL CG1 C 19.616 0.0 2 261 31 27 VAL CG2 C 18.626 0.0 2 262 31 27 VAL N N 123.73 0.0 1 263 32 28 PRO HA H 4.116 0.0 1 264 32 28 PRO HB2 H 1.778 0.0 2 265 32 28 PRO HB3 H 2.209 0.0 2 266 32 28 PRO HG2 H 1.796 0.0 2 267 32 28 PRO HG3 H 1.915 0.0 2 268 32 28 PRO HD2 H 3.485 0.0 2 269 32 28 PRO HD3 H 3.653 0.0 2 270 32 28 PRO C C 174.726 0.0 1 271 32 28 PRO CA C 61.319 0.0 1 272 32 28 PRO CB C 29.388 0.0 1 273 32 28 PRO CG C 24.742 0.0 1 274 32 28 PRO CD C 47.881 0.0 1 275 33 29 ALA H H 8.371 0.0 1 276 33 29 ALA HA H 4.101 0.0 1 277 33 29 ALA HB H 1.329 0.0 1 278 33 29 ALA C C 174.49 0.0 1 279 33 29 ALA CA C 50.29 0.0 1 280 33 29 ALA CB C 16.237 0.0 1 281 33 29 ALA N N 118.4 0.0 1 282 34 30 GLN H H 7.594 0.0 1 283 34 30 GLN HA H 4.728 0.0 1 284 34 30 GLN HB2 H 1.619 0.0 2 285 34 30 GLN HB3 H 1.824 0.0 2 286 34 30 GLN HG2 H 1.933 0.0 2 287 34 30 GLN HG3 H 2.08 0.0 2 288 34 30 GLN C C 170.493 0.0 1 289 34 30 GLN CA C 49.5 0.0 1 290 34 30 GLN CB C 27.753 0.0 1 291 34 30 GLN N N 117.5 0.0 1 292 35 31 PRO HA H 4.322 0.0 1 293 35 31 PRO HB2 H 1.832 0.0 2 294 35 31 PRO HB3 H 2.2 0.0 2 295 35 31 PRO HG2 H 1.915 0.0 2 296 35 31 PRO HG3 H 1.915 0.0 2 297 35 31 PRO HD2 H 3.485 0.0 2 298 35 31 PRO HD3 H 3.627 0.0 2 299 35 31 PRO CA C 60.993 0.0 1 300 35 31 PRO CB C 29.496 0.0 1 301 35 31 PRO CG C 24.627 0.0 1 302 35 31 PRO CD C 47.997 0.0 1 303 36 32 SER H H 8.38 0.0 1 304 36 32 SER HA H 4.531 0.0 1 305 36 32 SER HB2 H 3.802 0.0 2 306 36 32 SER HB3 H 3.634 0.0 2 307 36 32 SER CA C 52.9 0.0 1 308 36 32 SER CB C 60.56 0.0 1 309 36 32 SER N N 113.5 0.0 1 310 37 33 PRO HA H 4.415 0.0 1 311 37 33 PRO HB2 H 1.908 0.0 2 312 37 33 PRO HB3 H 1.641 0.0 2 313 37 33 PRO HG2 H 1.823 0.0 2 314 37 33 PRO HG3 H 1.923 0.0 2 315 37 33 PRO HD2 H 3.633 0.0 2 316 37 33 PRO HD3 H 3.514 0.0 2 317 37 33 PRO C C 173.771 0.0 1 318 37 33 PRO CA C 59.508 0.0 1 319 37 33 PRO CB C 29.625 0.0 1 320 37 33 PRO CG C 24.127 0.0 1 321 37 33 PRO CD C 47.251 0.0 1 322 38 34 GLN H H 8.636 0.0 1 323 38 34 GLN HA H 4.368 0.0 1 324 38 34 GLN HB2 H 1.915 0.0 2 325 38 34 GLN HB3 H 1.975 0.0 2 326 38 34 GLN HG2 H 2.204 0.0 2 327 38 34 GLN HG3 H 2.143 0.0 2 328 38 34 GLN C C 171.59 0.0 1 329 38 34 GLN CA C 52.76 0.0 1 330 38 34 GLN CB C 26.75 0.0 1 331 38 34 GLN CG C 31.53 0.0 1 332 38 34 GLN N N 122.4 0.0 1 333 39 35 ILE H H 8.175 0.0 1 334 39 35 ILE HA H 4.736 0.0 1 335 39 35 ILE HB H 1.456 0.0 1 336 39 35 ILE HG12 H 0.915 0.0 2 337 39 35 ILE HG13 H 1.084 0.0 2 338 39 35 ILE HG2 H 0.289 0.0 1 339 39 35 ILE HD1 H 0.557 0.0 1 340 39 35 ILE C C 171.615 0.0 1 341 39 35 ILE CA C 56.572 0.0 1 342 39 35 ILE CB C 36.628 0.0 1 343 39 35 ILE CG1 C 24.87 0.0 1 344 39 35 ILE CG2 C 16.486 0.0 1 345 39 35 ILE CD1 C 10.125 0.0 1 346 39 35 ILE N N 127.4 0.0 1 347 40 36 HIS H H 8.442 0.0 1 348 40 36 HIS HA H 5.033 0.0 1 349 40 36 HIS HB2 H 3.009 0.0 2 350 40 36 HIS HB3 H 3.009 0.0 2 351 40 36 HIS C C 171.204 0.0 1 352 40 36 HIS CA C 51.643 0.0 1 353 40 36 HIS CB C 30.135 0.0 1 354 40 36 HIS N N 121.5 0.0 1 355 41 37 TRP H H 8.66 0.0 1 356 41 37 TRP HA H 4.837 0.0 1 357 41 37 TRP HB2 H 2.97 0.0 2 358 41 37 TRP HB3 H 3.21 0.0 2 359 41 37 TRP C C 173.299 0.0 1 360 41 37 TRP CA C 54.585 0.0 1 361 41 37 TRP CB C 30.564 0.0 1 362 41 37 TRP N N 120.7 0.0 1 363 42 38 MET H H 9.134 0.0 1 364 42 38 MET HA H 4.994 0.0 1 365 42 38 MET HB2 H 1.337 0.0 2 366 42 38 MET HB3 H 2.14 0.0 2 367 42 38 MET HG2 H 2.131 0.0 2 368 42 38 MET HG3 H 1.912 0.0 2 369 42 38 MET C C 171.9 0.0 1 370 42 38 MET CA C 50.548 0.0 1 371 42 38 MET CB C 32.866 0.0 1 372 42 38 MET CG C 29.357 0.0 1 373 42 38 MET N N 121.1 0.0 1 374 43 39 LYS H H 8.506 0.0 1 375 43 39 LYS HA H 4.607 0.0 1 376 43 39 LYS HB2 H 1.12 0.0 2 377 43 39 LYS HB3 H 1.474 0.0 2 378 43 39 LYS HG2 H 0.727 0.0 2 379 43 39 LYS HG3 H 0.016 0.0 2 380 43 39 LYS HD2 H 1.458 0.0 2 381 43 39 LYS HD3 H 1.356 0.0 2 382 43 39 LYS HE2 H 2.871 0.0 2 383 43 39 LYS HE3 H 2.513 0.0 2 384 43 39 LYS C C 174.126 0.0 1 385 43 39 LYS CA C 51.438 0.0 1 386 43 39 LYS CB C 33.619 0.0 1 387 43 39 LYS CG C 22.747 0.0 1 388 43 39 LYS CD C 27.007 0.0 1 389 43 39 LYS CE C 40.735 0.0 1 390 43 39 LYS N N 120.0 0.0 1 391 44 40 ASP H H 9.789 0.0 1 392 44 40 ASP HA H 4.112 0.0 1 393 44 40 ASP HB2 H 2.612 0.0 2 394 44 40 ASP HB3 H 2.747 0.0 2 395 44 40 ASP C C 173.47 0.0 1 396 44 40 ASP CA C 53.1 0.0 1 397 44 40 ASP CB C 37.184 0.0 1 398 44 40 ASP N N 128.5 0.0 1 399 45 41 GLY H H 8.057 0.0 1 400 45 41 GLY HA2 H 3.991 0.0 2 401 45 41 GLY HA3 H 3.501 0.0 2 402 45 41 GLY C C 170.997 0.0 1 403 45 41 GLY CA C 42.273 0.0 1 404 45 41 GLY N N 100.9 0.0 1 405 46 42 VAL H H 7.708 0.0 1 406 46 42 VAL HA H 4.553 0.0 1 407 46 42 VAL HB H 2.062 0.0 1 408 46 42 VAL HG1 H 0.933 0.0 2 409 46 42 VAL HG2 H 0.823 0.0 2 410 46 42 VAL C C 170.902 0.0 1 411 46 42 VAL CA C 56.358 0.0 1 412 46 42 VAL CB C 32.123 0.0 1 413 46 42 VAL CG1 C 18.116 0.0 2 414 46 42 VAL CG2 C 17.996 0.0 2 415 46 42 VAL N N 120.8 0.0 1 416 47 43 PRO HA H 4.957 0.0 1 417 47 43 PRO HB2 H 2.159 0.0 2 418 47 43 PRO HB3 H 1.787 0.0 2 419 47 43 PRO HG2 H 1.783 0.0 2 420 47 43 PRO HG3 H 2.026 0.0 2 421 47 43 PRO HD2 H 3.652 0.0 2 422 47 43 PRO HD3 H 3.707 0.0 2 423 47 43 PRO CA C 60.5 0.0 1 424 47 43 PRO CB C 29.374 0.0 1 425 47 43 PRO CG C 25.117 0.0 1 426 47 43 PRO CD C 48.691 0.0 1 427 48 44 LEU H H 8.584 0.0 1 428 48 44 LEU HA H 4.652 0.0 1 429 48 44 LEU HB2 H 1.742 0.0 2 430 48 44 LEU HB3 H 1.392 0.0 2 431 48 44 LEU HG H 1.671 0.0 1 432 48 44 LEU HD1 H 0.998 0.0 2 433 48 44 LEU HD2 H 0.963 0.0 2 434 48 44 LEU CA C 49.702 0.0 1 435 48 44 LEU CB C 39.742 0.0 1 436 48 44 LEU CG C 29.742 0.0 1 437 48 44 LEU CD1 C 24.866 0.0 2 438 48 44 LEU CD2 C 23.616 0.0 2 439 48 44 LEU N N 125.6 0.0 1 440 49 45 PRO HA H 4.791 0.0 1 441 49 45 PRO HB2 H 1.814 0.0 2 442 49 45 PRO HB3 H 2.303 0.0 2 443 49 45 PRO HG2 H 2.082 0.0 2 444 49 45 PRO HG3 H 1.922 0.0 2 445 49 45 PRO HD2 H 3.652 0.0 2 446 49 45 PRO HD3 H 3.732 0.0 2 447 49 45 PRO CA C 59.995 0.0 1 448 49 45 PRO CB C 26.501 0.0 1 449 49 45 PRO CG C 24.677 0.0 1 450 49 45 PRO CD C 47.496 0.0 1 451 50 46 LEU H H 7.811 0.0 1 452 50 46 LEU HA H 4.818 0.0 1 453 50 46 LEU HB2 H 1.476 0.0 2 454 50 46 LEU HB3 H 1.651 0.0 2 455 50 46 LEU HG H 1.4 0.0 1 456 50 46 LEU HD1 H 0.857 0.0 2 457 50 46 LEU HD2 H 0.9 0.0 2 458 50 46 LEU CA C 49.32 0.0 1 459 50 46 LEU CB C 42.248 0.0 1 460 50 46 LEU CG C 24.481 0.0 1 461 50 46 LEU CD1 C 23.882 0.0 2 462 50 46 LEU N N 124.3 0.0 1 463 51 47 PRO HA H 5.41 0.0 1 464 51 47 PRO HB2 H 1.878 0.0 2 465 51 47 PRO HB3 H 2.391 0.0 2 466 51 47 PRO HG2 H 2.012 0.0 2 467 51 47 PRO HG3 H 2.012 0.0 2 468 51 47 PRO HD2 H 3.583 0.0 2 469 51 47 PRO HD3 H 3.802 0.0 2 470 51 47 PRO CA C 55.573 0.0 1 471 51 47 PRO CB C 28.115 0.0 1 472 51 47 PRO CG C 24.79 0.0 1 473 51 47 PRO CD C 47.856 0.0 1 474 52 48 PRO HA H 4.65 0.0 1 475 52 48 PRO HB2 H 1.804 0.0 2 476 52 48 PRO HB3 H 1.804 0.0 2 477 52 48 PRO HG2 H 1.807 0.0 2 478 52 48 PRO HG3 H 2.017 0.0 2 479 52 48 PRO HD2 H 3.763 0.0 2 480 52 48 PRO HD3 H 3.613 0.0 2 481 52 48 PRO CA C 61.2 0.0 1 482 52 48 PRO CB C 29.389 0.0 1 483 52 48 PRO CG C 24.903 0.0 1 484 52 48 PRO CD C 47.748 0.0 1 485 53 49 SER H H 8.098 0.0 1 486 53 49 SER HA H 4.908 0.0 1 487 53 49 SER HB2 H 4.207 0.0 2 488 53 49 SER HB3 H 3.79 0.0 2 489 53 49 SER CA C 53.155 0.0 1 490 53 49 SER CB C 62.876 0.0 1 491 53 49 SER N N 117.5 0.0 1 492 54 50 PRO HA H 4.514 0.0 1 493 54 50 PRO HB2 H 2.329 0.0 2 494 54 50 PRO HB3 H 2.211 0.0 2 495 54 50 PRO HG2 H 2.024 0.0 2 496 54 50 PRO HG3 H 2.024 0.0 2 497 54 50 PRO HD2 H 3.862 0.0 2 498 54 50 PRO HD3 H 3.928 0.0 2 499 54 50 PRO C C 171.241 0.0 1 500 54 50 PRO CA C 61.269 0.0 1 501 54 50 PRO CB C 29.756 0.0 1 502 54 50 PRO CG C 24.684 0.0 1 503 54 50 PRO CD C 48.265 0.0 1 504 55 51 VAL H H 7.464 0.0 1 505 55 51 VAL HA H 5.137 0.0 1 506 55 51 VAL HB H 1.696 0.0 1 507 55 51 VAL HG1 H 0.831 0.0 2 508 55 51 VAL HG2 H 0.684 0.0 2 509 55 51 VAL C C 171.63 0.0 1 510 55 51 VAL CA C 57.151 0.0 1 511 55 51 VAL CB C 33.003 0.0 1 512 55 51 VAL CG1 C 18.736 0.0 2 513 55 51 VAL CG2 C 18.24 0.0 2 514 55 51 VAL N N 115.1 0.0 1 515 56 52 LEU H H 8.984 0.0 1 516 56 52 LEU HA H 4.029 0.0 1 517 56 52 LEU HB2 H 0.997 0.0 2 518 56 52 LEU HB3 H 0.108 0.0 2 519 56 52 LEU HG H 0.566 0.0 1 520 56 52 LEU HD1 H 0.395 0.0 2 521 56 52 LEU HD2 H 0.173 0.0 2 522 56 52 LEU C C 170.565 0.0 1 523 56 52 LEU CA C 51.132 0.0 1 524 56 52 LEU CB C 39.124 0.0 1 525 56 52 LEU CG C 24.003 0.0 1 526 56 52 LEU CD1 C 20.497 0.0 2 527 56 52 LEU CD2 C 23.127 0.0 2 528 56 52 LEU N N 131.6 0.0 1 529 57 53 ILE H H 8.08 0.0 1 530 57 53 ILE HA H 4.368 0.0 1 531 57 53 ILE HB H 1.402 0.0 1 532 57 53 ILE HG12 H 0.805 0.0 2 533 57 53 ILE HG13 H 1.291 0.0 2 534 57 53 ILE HG2 H 0.52 0.0 1 535 57 53 ILE HD1 H 0.648 0.0 1 536 57 53 ILE C C 172.369 0.0 1 537 57 53 ILE CA C 57.3 0.0 1 538 57 53 ILE CB C 37.013 0.0 1 539 57 53 ILE CG1 C 25.626 0.0 1 540 57 53 ILE CG2 C 14.563 0.0 1 541 57 53 ILE CD1 C 10.873 0.0 1 542 57 53 ILE N N 126.4 0.0 1 543 58 54 LEU H H 8.779 0.0 1 544 58 54 LEU HA H 4.711 0.0 1 545 58 54 LEU HB2 H 1.011 0.0 2 546 58 54 LEU HB3 H 1.676 0.0 2 547 58 54 LEU HG H 0.982 0.0 1 548 58 54 LEU HD1 H 0.559 0.0 2 549 58 54 LEU HD2 H 0.206 0.0 2 550 58 54 LEU C C 170.696 0.0 1 551 58 54 LEU CA C 48.102 0.0 1 552 58 54 LEU CB C 39.113 0.0 1 553 58 54 LEU CG C 23.566 0.0 1 554 58 54 LEU CD1 C 20.505 0.0 2 555 58 54 LEU CD2 C 22.996 0.0 2 556 58 54 LEU N N 128.9 0.0 1 557 59 55 PRO HA H 4.565 0.0 1 558 59 55 PRO HB2 H 1.779 0.0 2 559 59 55 PRO HB3 H 1.944 0.0 2 560 59 55 PRO HG2 H 1.797 0.0 2 561 59 55 PRO HG3 H 1.878 0.0 2 562 59 55 PRO HD2 H 3.627 0.0 2 563 59 55 PRO HD3 H 3.659 0.0 2 564 59 55 PRO C C 173.995 0.0 1 565 59 55 PRO CA C 59.55 0.0 1 566 59 55 PRO CB C 30.003 0.0 1 567 59 55 PRO CG C 23.621 0.0 1 568 59 55 PRO CD C 47.737 0.0 1 569 60 56 GLU H H 7.723 0.0 1 570 60 56 GLU HA H 3.66 0.0 1 571 60 56 GLU HB2 H 1.841 0.0 2 572 60 56 GLU HB3 H 1.772 0.0 2 573 60 56 GLU HG2 H 2.025 0.0 2 574 60 56 GLU HG3 H 2.025 0.0 2 575 60 56 GLU C C 173.743 0.0 1 576 60 56 GLU CA C 52.311 0.0 1 577 60 56 GLU CB C 26.124 0.0 1 578 60 56 GLU CG C 34.117 0.0 1 579 60 56 GLU N N 118.7 0.0 1 580 61 57 ILE H H 8.416 0.0 1 581 61 57 ILE HA H 3.753 0.0 1 582 61 57 ILE HB H 1.594 0.0 1 583 61 57 ILE HG12 H 1.144 0.0 2 584 61 57 ILE HG13 H 1.245 0.0 2 585 61 57 ILE HG2 H 0.561 0.0 1 586 61 57 ILE HD1 H 0.445 0.0 1 587 61 57 ILE C C 173.517 0.0 1 588 61 57 ILE CA C 60.243 0.0 1 589 61 57 ILE CB C 35.751 0.0 1 590 61 57 ILE CG1 C 25.628 0.0 1 591 61 57 ILE CG2 C 14.989 0.0 1 592 61 57 ILE CD1 C 11.365 0.0 1 593 61 57 ILE N N 120.2 0.0 1 594 62 58 GLY H H 8.874 0.0 1 595 62 58 GLY HA2 H 3.825 0.0 2 596 62 58 GLY HA3 H 4.552 0.0 2 597 62 58 GLY C C 170.031 0.0 1 598 62 58 GLY CA C 41.31 0.0 1 599 62 58 GLY N N 114.3 0.0 1 600 63 59 PRO HA H 4.047 0.0 1 601 63 59 PRO HB2 H 1.917 0.0 2 602 63 59 PRO HB3 H 2.305 0.0 2 603 63 59 PRO HG2 H 1.943 0.0 2 604 63 59 PRO HG3 H 2.097 0.0 2 605 63 59 PRO HD2 H 3.706 0.0 2 606 63 59 PRO HD3 H 3.504 0.0 2 607 63 59 PRO C C 176.845 0.0 1 608 63 59 PRO CA C 62.55 0.0 1 609 63 59 PRO CB C 29.238 0.0 1 610 63 59 PRO CG C 25.124 0.0 1 611 63 59 PRO CD C 46.751 0.0 1 612 64 60 GLN H H 9.01 0.0 1 613 64 60 GLN HA H 4.194 0.0 1 614 64 60 GLN HB2 H 2.086 0.0 2 615 64 60 GLN HB3 H 2.007 0.0 2 616 64 60 GLN HG2 H 2.402 0.0 2 617 64 60 GLN HG3 H 2.283 0.0 2 618 64 60 GLN C C 173.693 0.0 1 619 64 60 GLN CA C 54.665 0.0 1 620 64 60 GLN CB C 24.749 0.0 1 621 64 60 GLN CG C 30.872 0.0 1 622 64 60 GLN N N 115.8 0.0 1 623 65 61 ASP H H 8.083 0.0 1 624 65 61 ASP HA H 4.561 0.0 1 625 65 61 ASP HB2 H 2.543 0.0 2 626 65 61 ASP HB3 H 2.795 0.0 2 627 65 61 ASP C C 174.835 0.0 1 628 65 61 ASP CA C 52.5 0.0 1 629 65 61 ASP CB C 40.256 0.0 1 630 65 61 ASP N N 117.1 0.0 1 631 66 62 GLN H H 7.167 0.0 1 632 66 62 GLN HA H 3.982 0.0 1 633 66 62 GLN HB2 H 2.145 0.0 2 634 66 62 GLN HB3 H 2.274 0.0 2 635 66 62 GLN HG2 H 2.006 0.0 2 636 66 62 GLN HG3 H 2.641 0.0 2 637 66 62 GLN C C 172.233 0.0 1 638 66 62 GLN CA C 54.528 0.0 1 639 66 62 GLN CB C 28.378 0.0 1 640 66 62 GLN CG C 33.258 0.0 1 641 66 62 GLN N N 118.0 0.0 1 642 67 63 GLY H H 8.108 0.0 1 643 67 63 GLY HA2 H 4.271 0.0 2 644 67 63 GLY HA3 H 4.031 0.0 2 645 67 63 GLY C C 168.875 0.0 1 646 67 63 GLY CA C 42.31 0.0 1 647 67 63 GLY N N 108.7 0.0 1 648 68 64 THR H H 8.785 0.0 1 649 68 64 THR HA H 5.179 0.0 1 650 68 64 THR HB H 3.909 0.0 1 651 68 64 THR HG2 H 1.034 0.0 1 652 68 64 THR C C 171.838 0.0 1 653 68 64 THR CA C 58.636 0.0 1 654 68 64 THR CB C 67.244 0.0 1 655 68 64 THR CG2 C 20.123 0.0 1 656 68 64 THR N N 116.5 0.0 1 657 69 65 TYR H H 9.451 0.0 1 658 69 65 TYR HA H 5.608 0.0 1 659 69 65 TYR HB2 H 2.788 0.0 2 660 69 65 TYR HB3 H 2.714 0.0 2 661 69 65 TYR C C 171.131 0.0 1 662 69 65 TYR CA C 54.4 0.0 1 663 69 65 TYR CB C 40.368 0.0 1 664 69 65 TYR N N 127.5 0.0 1 665 70 66 SER H H 8.679 0.0 1 666 70 66 SER HA H 4.523 0.0 1 667 70 66 SER HB2 H 3.579 0.0 2 668 70 66 SER HB3 H 3.707 0.0 2 669 70 66 SER C C 168.827 0.0 1 670 70 66 SER CA C 54.567 0.0 1 671 70 66 SER CB C 62.933 0.0 1 672 70 66 SER N N 111.2 0.0 1 673 71 67 CYS H H 8.521 0.0 1 674 71 67 CYS HA H 5.001 0.0 1 675 71 67 CYS HB2 H 1.483 0.0 2 676 71 67 CYS HB3 H 1.908 0.0 2 677 71 67 CYS C C 169.197 0.0 1 678 71 67 CYS CA C 50.284 0.0 1 679 71 67 CYS CB C 44.999 0.0 1 680 71 67 CYS N N 114.3 0.0 1 681 72 68 VAL H H 8.461 0.0 1 682 72 68 VAL HA H 4.525 0.0 1 683 72 68 VAL HB H 1.015 0.0 1 684 72 68 VAL HG1 H 0.549 0.0 2 685 72 68 VAL HG2 H 0.499 0.0 2 686 72 68 VAL C C 171.661 0.0 1 687 72 68 VAL CA C 57.74 0.0 1 688 72 68 VAL CB C 31.875 0.0 1 689 72 68 VAL CG1 C 18.738 0.0 2 690 72 68 VAL CG2 C 18.375 0.0 2 691 72 68 VAL N N 119.6 0.0 1 692 73 69 ALA H H 8.82 0.0 1 693 73 69 ALA HA H 5.159 0.0 1 694 73 69 ALA HB H 1.148 0.0 1 695 73 69 ALA C C 174.984 0.0 1 696 73 69 ALA CA C 47.484 0.0 1 697 73 69 ALA CB C 19.121 0.0 1 698 73 69 ALA N N 129.0 0.0 1 699 74 70 THR H H 8.484 0.0 1 700 74 70 THR HA H 4.312 0.0 1 701 74 70 THR HB H 4.028 0.0 1 702 74 70 THR HG2 H 0.978 0.0 1 703 74 70 THR C C 170.993 0.0 1 704 74 70 THR CA C 59.45 0.0 1 705 74 70 THR CB C 67.248 0.0 1 706 74 70 THR CG2 C 19.248 0.0 1 707 74 70 THR N N 116.5 0.0 1 708 75 71 HIS H H 8.285 0.0 1 709 75 71 HIS HA H 4.66 0.0 1 710 75 71 HIS HB2 H 3.095 0.0 2 711 75 71 HIS HB3 H 2.745 0.0 2 712 75 71 HIS C C 172.921 0.0 1 713 75 71 HIS CA C 52.988 0.0 1 714 75 71 HIS N N 124.9 0.0 1 715 76 72 SER HB2 H 3.713 0.0 2 716 76 72 SER HB3 H 3.713 0.0 2 717 77 73 SER HA H 4.446 0.0 1 718 77 73 SER HB2 H 3.712 0.0 2 719 77 73 SER HB3 H 3.712 0.0 2 720 77 73 SER CA C 56.999 0.0 1 721 77 73 SER CB C 61.25 0.0 1 722 78 74 HIS HA H 4.491 0.0 1 723 78 74 HIS HB2 H 2.997 0.0 2 724 78 74 HIS HB3 H 2.843 0.0 2 725 78 74 HIS C C 172.921 0.0 1 726 78 74 HIS CA C 54.122 0.0 1 727 78 74 HIS CB C 30.356 0.0 1 728 79 75 GLY HA2 H 4.102 0.0 2 729 79 75 GLY HA3 H 4.102 0.0 2 730 79 75 GLY CA C 41.982 0.0 1 731 80 76 PRO HA H 4.616 0.0 1 732 80 76 PRO HB2 H 1.97 0.0 2 733 80 76 PRO HB3 H 1.97 0.0 2 734 80 76 PRO HG2 H 1.907 0.0 2 735 80 76 PRO HG3 H 1.907 0.0 2 736 80 76 PRO HD2 H 3.175 0.0 2 737 80 76 PRO HD3 H 3.175 0.0 2 738 80 76 PRO C C 174.52 0.0 1 739 80 76 PRO CA C 60.603 0.0 1 740 80 76 PRO CB C 29.622 0.0 1 741 80 76 PRO CG C 24.714 0.0 1 742 80 76 PRO CD C 47.123 0.0 1 743 81 77 GLN H H 8.364 0.0 1 744 81 77 GLN HA H 4.515 0.0 1 745 81 77 GLN HB2 H 1.831 0.0 2 746 81 77 GLN HB3 H 1.933 0.0 2 747 81 77 GLN HG2 H 2.209 0.0 2 748 81 77 GLN HG3 H 2.209 0.0 2 749 81 77 GLN C C 170.414 0.0 1 750 81 77 GLN CA C 52.035 0.0 1 751 81 77 GLN CB C 29.745 0.0 1 752 81 77 GLN CG C 31.373 0.0 1 753 81 77 GLN N N 121.8 0.0 1 754 82 78 GLU H H 8.58 0.0 1 755 82 78 GLU HA H 5.03 0.0 1 756 82 78 GLU HB2 H 1.7 0.0 2 757 82 78 GLU HB3 H 1.854 0.0 2 758 82 78 GLU HG2 H 2.719 0.0 2 759 82 78 GLU HG3 H 2.005 0.0 2 760 82 78 GLU C C 174.071 0.0 1 761 82 78 GLU CA C 51.81 0.0 1 762 82 78 GLU CB C 29.787 0.0 1 763 82 78 GLU CG C 33.128 0.0 1 764 82 78 GLU N N 125.3 0.0 1 765 83 79 SER H H 8.9 0.0 1 766 83 79 SER HA H 4.339 0.0 1 767 83 79 SER HB2 H 3.888 0.0 2 768 83 79 SER HB3 H 4.091 0.0 2 769 83 79 SER HG H 3.755 0.0 1 770 83 79 SER C C 171.413 0.0 1 771 83 79 SER CA C 56.0 0.0 1 772 83 79 SER CB C 64.246 0.0 1 773 83 79 SER N N 121.33 0.0 1 774 84 80 ARG H H 8.445 0.0 1 775 84 80 ARG HA H 4.257 0.0 1 776 84 80 ARG HB2 H 1.806 0.0 2 777 84 80 ARG HB3 H 1.86 0.0 2 778 84 80 ARG HG2 H 1.719 0.0 2 779 84 80 ARG HG3 H 1.422 0.0 2 780 84 80 ARG HD2 H 3.192 0.0 2 781 84 80 ARG HD3 H 3.192 0.0 2 782 84 80 ARG C C 171.959 0.0 1 783 84 80 ARG CA C 53.7 0.0 1 784 84 80 ARG CB C 27.249 0.0 1 785 84 80 ARG CG C 24.882 0.0 1 786 84 80 ARG CD C 40.996 0.0 1 787 84 80 ARG N N 116.9 0.0 1 788 85 81 ALA H H 8.24 0.0 1 789 85 81 ALA HA H 5.002 0.0 1 790 85 81 ALA HB H 1.163 0.0 1 791 85 81 ALA C C 175.635 0.0 1 792 85 81 ALA CA C 47.998 0.0 1 793 85 81 ALA CB C 17.868 0.0 1 794 85 81 ALA N N 124.3 0.0 1 795 86 82 VAL H H 9.07 0.0 1 796 86 82 VAL HA H 4.496 0.0 1 797 86 82 VAL HB H 1.898 0.0 1 798 86 82 VAL HG1 H 0.82 0.0 2 799 86 82 VAL HG2 H 0.825 0.0 2 800 86 82 VAL C C 171.798 0.0 1 801 86 82 VAL CA C 57.527 0.0 1 802 86 82 VAL CB C 32.375 0.0 1 803 86 82 VAL CG1 C 18.123 0.0 2 804 86 82 VAL CG2 C 18.358 0.0 2 805 86 82 VAL N N 119.4 0.0 1 806 87 83 SER H H 8.481 0.0 1 807 87 83 SER HA H 5.02 0.0 1 808 87 83 SER HB2 H 3.67 0.0 2 809 87 83 SER HB3 H 3.706 0.0 2 810 87 83 SER CA C 55.155 0.0 1 811 87 83 SER CB C 61.118 0.0 1 812 87 83 SER N N 120.6 0.0 1 813 88 84 ILE H H 8.984 0.0 1 814 88 84 ILE HA H 5.048 0.0 1 815 88 84 ILE HB H 2.145 0.0 1 816 88 84 ILE HG12 H 1.028 0.0 2 817 88 84 ILE HG13 H 1.473 0.0 2 818 88 84 ILE HG2 H 0.622 0.0 1 819 88 84 ILE HD1 H 0.538 0.0 1 820 88 84 ILE C C 173.952 0.0 1 821 88 84 ILE CA C 55.634 0.0 1 822 88 84 ILE CB C 34.75 0.0 1 823 88 84 ILE CG1 C 25.37 0.0 1 824 88 84 ILE CG2 C 14.493 0.0 1 825 88 84 ILE CD1 C 9.367 0.0 1 826 88 84 ILE N N 127.7 0.0 1 827 89 85 SER H H 8.661 0.0 1 828 89 85 SER HA H 4.874 0.0 1 829 89 85 SER HB2 H 3.633 0.0 2 830 89 85 SER HB3 H 3.633 0.0 2 831 89 85 SER C C 168.82 0.0 1 832 89 85 SER CA C 54.072 0.0 1 833 89 85 SER CB C 63.878 0.0 1 834 89 85 SER N N 122.3 0.0 1 835 90 86 ILE H H 8.008 0.0 1 836 90 86 ILE HA H 4.928 0.0 1 837 90 86 ILE HB H 1.456 0.0 1 838 90 86 ILE HG12 H 0.712 0.0 2 839 90 86 ILE HG13 H 1.135 0.0 2 840 90 86 ILE HG2 H 0.657 0.0 1 841 90 86 ILE HD1 H 0.492 0.0 1 842 90 86 ILE C C 171.13 0.0 1 843 90 86 ILE CA C 56.391 0.0 1 844 90 86 ILE CB C 36.371 0.0 1 845 90 86 ILE CG1 C 25.748 0.0 1 846 90 86 ILE CG2 C 15.246 0.0 1 847 90 86 ILE CD1 C 10.367 0.0 1 848 90 86 ILE N N 119.7 0.0 1 849 91 87 ILE H H 8.128 0.0 1 850 91 87 ILE HA H 4.009 0.0 1 851 91 87 ILE HB H 1.446 0.0 1 852 91 87 ILE HG12 H 0.804 0.0 2 853 91 87 ILE HG13 H 1.181 0.0 2 854 91 87 ILE HG2 H 0.676 0.0 1 855 91 87 ILE HD1 H 0.62 0.0 1 856 91 87 ILE C C 172.479 0.0 1 857 91 87 ILE CA C 57.764 0.0 1 858 91 87 ILE CB C 36.868 0.0 1 859 91 87 ILE CG1 C 24.741 0.0 1 860 91 87 ILE CG2 C 14.867 0.0 1 861 91 87 ILE CD1 C 10.615 0.0 1 862 91 87 ILE N N 127.7 0.0 1 863 92 88 GLU H H 8.207 0.0 1 864 92 88 GLU HA H 4.442 0.0 1 865 92 88 GLU HB2 H 1.791 0.0 2 866 92 88 GLU HB3 H 1.962 0.0 2 867 92 88 GLU HG2 H 2.21 0.0 2 868 92 88 GLU HG3 H 2.145 0.0 2 869 92 88 GLU C C 172.65 0.0 1 870 92 88 GLU CA C 51.502 0.0 1 871 92 88 GLU CB C 27.301 0.0 1 872 92 88 GLU CG C 33.747 0.0 1 873 92 88 GLU N N 126.5 0.0 1 874 93 89 PRO CA C 60.772 0.0 1 875 94 90 GLY H H 8.373 0.0 1 876 94 90 GLY CA C 42.918 0.0 1 877 94 90 GLY N N 109.3 0.0 1 878 95 91 GLU H H 7.787 0.0 1 879 95 91 GLU CA C 57.267 0.0 1 880 95 91 GLU N N 120.9 0.0 1 881 96 92 GLU H H 8.12 0.0 1 882 96 92 GLU CA C 54.024 0.0 1 883 96 92 GLU N N 122.9 0.0 1 stop_ save_