data_15778 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15778 _Entry.Title ; Structure of the tyrosine-O-sulfated C5a receptor N-terminus in complex with the immune evasive protein CHIPS. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-16 _Entry.Accession_date 2008-05-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemotaxis Inhibitory Protein of Staphylococcus Aureus (CHIPS) complexed to the N-terminus (7-28) of the C5aR receptor.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Johannes Ippel . H. . 15778 2 Anton Bunschoten . . . 15778 3 Johan Kemmink . . . 15778 4 Rob Liskamp . . . 15778 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15778 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'anaphylotoxin C5a' . 15778 'Chemotaxis Inhibitory Protein (CHIPS)' . 15778 'complement cascade' . 15778 'GPCR membrane protein C5aR' . 15778 'O-sulfated tyrosine' . 15778 'Staphylococcus Aureus' . 15778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 416 15778 '15N chemical shifts' 102 15778 '1H chemical shifts' 830 15778 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2010-05-27 2008-05-16 update BMRB 'update entity/assembly name' 15778 2 . . 2009-04-30 2008-05-16 update BMRB 'complete entry citation' 15778 1 . . 2009-04-03 2008-05-16 original author 'original release' 15778 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1XEE 'Solution structure of free CHIPS(31-121).' 15778 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15778 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19251703 _Citation.Full_citation . _Citation.Title 'Structure of the tyrosine-sulfated C5a receptor N-terminus in complex with chemotaxis inhibitory protein of Staphylococcus aureus' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 284 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12363 _Citation.Page_last 12372 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Johannes Ippel . H. . 15778 1 2 Carla 'de Haas' . J.C. . 15778 1 3 Anton Bunschoten . . . 15778 1 4 Jos 'van Strijp' . A.G. . 15778 1 5 John Kruijtzer . A.W. . 15778 1 6 Rob Liskamp . M.J. . 15778 1 7 Johan Kemmink . . . 15778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15778 _Assembly.ID 1 _Assembly.Name CHIPS-C5aR(P7-28S) _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Complex between CHIPS protein and C5aR(P7-28S) peptide.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CHIPS protein' 1 $entity_1 A . yes native no no . 'CHIPS is a protein antagonist of C5a' . 15778 1 2 'C5aR(P7-28S) peptide' 2 $entity_2 B . yes native yes yes . 'N-terminus of C5aR, containing two O-sulfated tyrosines, is a binding platform for CHIPS' . 15778 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1XEE . . 'solution NMR' . 'Solution structure of free CHIPS(31-121)' 'Structures of free (1XEE) and bound CHIPS (2K3U) are almost identical. The N-terminal peptide of hC5aR has no secondary structure free in solution, but structurally adopts upon binding to the pre-folded structure of CHIPS.' 15778 1 yes PDB 2K3U . . 'solution NMR' . 'Solution structure of complex between CHIPS(31-121) and C5aR(P7-28S)' . 15778 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 15778 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'CHIPS blocks binding of C5a to its C5aR receptor' 15778 1 'Immuno-evasive inhibition of neutrophils' 15778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 15778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CHIPS protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NSGLPTTLGKLDERLRNYLK KGTKNSAQFEKMVILTENKG YYTVYLNTPLAEDRKNVELL GKMYKTYFFKKGESKSSYVI NGPGKTNEYAY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'CHIPS 31-121 is equivalent to CHIPS 59-149 of full-length CHIPS including the signal peptide (sequence entry code A6QIG7).' _Entity.Polymer_author_seq_details 'CHIPS sequence N31 to Y121 represent the truncated variant of CHIPS(1-121), minus the signal peptide part, derived from Staphylococcus Aureus. The truncated CHIPS variant shows full inhibition against C5a-activation of the human C5aR receptor.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Chemotaxis inhibiting protein CHIPS(31-121).' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10476.059 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProtKB A6QIG7 . CHIPS . . . . . . . . . . . . . . 15778 1 2 no PDB 1XEE . "Solution Structure Of The Chemotaxis Inhibitory Protein Of Staphylococcus Aureus" . . . . . 98.90 91 100.00 100.00 1.99e-55 . . . . 15778 1 3 no PDB 2K3U . "Structure Of The Tyrosine-Sulfated C5a Receptor N-Terminus In Complex With The Immune Evasion Protein Chips." . . . . . 98.90 91 100.00 100.00 1.99e-55 . . . . 15778 1 4 no DBJ BAB43029 . "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 149 97.80 100.00 1.08e-55 . . . . 15778 1 5 no DBJ BAF68149 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 6 no DBJ BAR09439 . "chemotaxis-inhibiting protein Chips [Staphylococcus aureus subsp. aureus]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 7 no DBJ BAR12163 . "chemotaxis-inhibiting protein Chips [Staphylococcus aureus subsp. aureus]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 8 no EMBL CAG41022 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 9 no EMBL CAQ06479 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus intermedius]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 10 no EMBL CBX35158 . "chemotaxis inhibitory protein (CHIPS) [Staphylococcus aureus subsp. aureus ECT-R 2]" . . . . . 100.00 149 97.80 100.00 1.08e-55 . . . . 15778 1 11 no EMBL CCG16570 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus HO 5096 0412]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 12 no EMBL CDP41562 . "Chemotaxis-inhibiting protein CHIPS, phage associated [Staphylococcus aureus subsp. aureus]" . . . . . 100.00 104 100.00 100.00 2.70e-56 . . . . 15778 1 13 no GB AAQ14339 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 14 no GB ABD22075 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 15 no GB ABD31214 . "conserved hypothetical phage protein [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 149 100.00 100.00 1.35e-56 . . . . 15778 1 16 no GB ABF73223 . "chemotaxis-inhibiting protein CHIPS [Staphylococcus phage phiNM3]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 17 no GB ABQ49784 . "hypothetical protein SaurJH9_2000 [Staphylococcus aureus subsp. aureus JH9]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 18 no REF NP_835578 . "hypothetical protein SA1755 [Staphylococcus phage phiN315]" . . . . . 100.00 149 97.80 100.00 1.08e-55 . . . . 15778 1 19 no REF WP_000727643 . "chemotaxis inhibitory protein [Staphylococcus aureus]" . . . . . 100.00 149 100.00 100.00 1.35e-56 . . . . 15778 1 20 no REF WP_000727645 . "chemotaxis inhibitory protein [Staphylococcus aureus]" . . . . . 100.00 149 97.80 100.00 1.08e-55 . . . . 15778 1 21 no REF WP_000727649 . "chemotaxis inhibitory protein [Staphylococcus aureus]" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 22 no REF WP_000727650 . "chemotaxis protein [Staphylococcus aureus]" . . . . . 100.00 149 98.90 98.90 2.19e-55 . . . . 15778 1 23 no SP A6QIG7 . "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 24 no SP Q2FFF7 . "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 25 no SP Q2FWV5 . "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" . . . . . 100.00 149 100.00 100.00 1.35e-56 . . . . 15778 1 26 no SP Q6GFB3 . "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" . . . . . 100.00 149 100.00 100.00 1.21e-56 . . . . 15778 1 27 no SP Q99SU8 . "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" . . . . . 100.00 149 97.80 100.00 1.08e-55 . . . . 15778 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibitor of C5a-activated immunoresponse' 15778 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 15778 1 2 . SER . 15778 1 3 . GLY . 15778 1 4 . LEU . 15778 1 5 . PRO . 15778 1 6 . THR . 15778 1 7 . THR . 15778 1 8 . LEU . 15778 1 9 . GLY . 15778 1 10 . LYS . 15778 1 11 . LEU . 15778 1 12 . ASP . 15778 1 13 . GLU . 15778 1 14 . ARG . 15778 1 15 . LEU . 15778 1 16 . ARG . 15778 1 17 . ASN . 15778 1 18 . TYR . 15778 1 19 . LEU . 15778 1 20 . LYS . 15778 1 21 . LYS . 15778 1 22 . GLY . 15778 1 23 . THR . 15778 1 24 . LYS . 15778 1 25 . ASN . 15778 1 26 . SER . 15778 1 27 . ALA . 15778 1 28 . GLN . 15778 1 29 . PHE . 15778 1 30 . GLU . 15778 1 31 . LYS . 15778 1 32 . MET . 15778 1 33 . VAL . 15778 1 34 . ILE . 15778 1 35 . LEU . 15778 1 36 . THR . 15778 1 37 . GLU . 15778 1 38 . ASN . 15778 1 39 . LYS . 15778 1 40 . GLY . 15778 1 41 . TYR . 15778 1 42 . TYR . 15778 1 43 . THR . 15778 1 44 . VAL . 15778 1 45 . TYR . 15778 1 46 . LEU . 15778 1 47 . ASN . 15778 1 48 . THR . 15778 1 49 . PRO . 15778 1 50 . LEU . 15778 1 51 . ALA . 15778 1 52 . GLU . 15778 1 53 . ASP . 15778 1 54 . ARG . 15778 1 55 . LYS . 15778 1 56 . ASN . 15778 1 57 . VAL . 15778 1 58 . GLU . 15778 1 59 . LEU . 15778 1 60 . LEU . 15778 1 61 . GLY . 15778 1 62 . LYS . 15778 1 63 . MET . 15778 1 64 . TYR . 15778 1 65 . LYS . 15778 1 66 . THR . 15778 1 67 . TYR . 15778 1 68 . PHE . 15778 1 69 . PHE . 15778 1 70 . LYS . 15778 1 71 . LYS . 15778 1 72 . GLY . 15778 1 73 . GLU . 15778 1 74 . SER . 15778 1 75 . LYS . 15778 1 76 . SER . 15778 1 77 . SER . 15778 1 78 . TYR . 15778 1 79 . VAL . 15778 1 80 . ILE . 15778 1 81 . ASN . 15778 1 82 . GLY . 15778 1 83 . PRO . 15778 1 84 . GLY . 15778 1 85 . LYS . 15778 1 86 . THR . 15778 1 87 . ASN . 15778 1 88 . GLU . 15778 1 89 . TYR . 15778 1 90 . ALA . 15778 1 91 . TYR . 15778 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 15778 1 . SER 2 2 15778 1 . GLY 3 3 15778 1 . LEU 4 4 15778 1 . PRO 5 5 15778 1 . THR 6 6 15778 1 . THR 7 7 15778 1 . LEU 8 8 15778 1 . GLY 9 9 15778 1 . LYS 10 10 15778 1 . LEU 11 11 15778 1 . ASP 12 12 15778 1 . GLU 13 13 15778 1 . ARG 14 14 15778 1 . LEU 15 15 15778 1 . ARG 16 16 15778 1 . ASN 17 17 15778 1 . TYR 18 18 15778 1 . LEU 19 19 15778 1 . LYS 20 20 15778 1 . LYS 21 21 15778 1 . GLY 22 22 15778 1 . THR 23 23 15778 1 . LYS 24 24 15778 1 . ASN 25 25 15778 1 . SER 26 26 15778 1 . ALA 27 27 15778 1 . GLN 28 28 15778 1 . PHE 29 29 15778 1 . GLU 30 30 15778 1 . LYS 31 31 15778 1 . MET 32 32 15778 1 . VAL 33 33 15778 1 . ILE 34 34 15778 1 . LEU 35 35 15778 1 . THR 36 36 15778 1 . GLU 37 37 15778 1 . ASN 38 38 15778 1 . LYS 39 39 15778 1 . GLY 40 40 15778 1 . TYR 41 41 15778 1 . TYR 42 42 15778 1 . THR 43 43 15778 1 . VAL 44 44 15778 1 . TYR 45 45 15778 1 . LEU 46 46 15778 1 . ASN 47 47 15778 1 . THR 48 48 15778 1 . PRO 49 49 15778 1 . LEU 50 50 15778 1 . ALA 51 51 15778 1 . GLU 52 52 15778 1 . ASP 53 53 15778 1 . ARG 54 54 15778 1 . LYS 55 55 15778 1 . ASN 56 56 15778 1 . VAL 57 57 15778 1 . GLU 58 58 15778 1 . LEU 59 59 15778 1 . LEU 60 60 15778 1 . GLY 61 61 15778 1 . LYS 62 62 15778 1 . MET 63 63 15778 1 . TYR 64 64 15778 1 . LYS 65 65 15778 1 . THR 66 66 15778 1 . TYR 67 67 15778 1 . PHE 68 68 15778 1 . PHE 69 69 15778 1 . LYS 70 70 15778 1 . LYS 71 71 15778 1 . GLY 72 72 15778 1 . GLU 73 73 15778 1 . SER 74 74 15778 1 . LYS 75 75 15778 1 . SER 76 76 15778 1 . SER 77 77 15778 1 . TYR 78 78 15778 1 . VAL 79 79 15778 1 . ILE 80 80 15778 1 . ASN 81 81 15778 1 . GLY 82 82 15778 1 . PRO 83 83 15778 1 . GLY 84 84 15778 1 . LYS 85 85 15778 1 . THR 86 86 15778 1 . ASN 87 87 15778 1 . GLU 88 88 15778 1 . TYR 89 89 15778 1 . ALA 90 90 15778 1 . TYR 91 91 15778 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 15778 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'C5aR(P7-28S) peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XTTPDXGHXDDKDTLDLNTP VDKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Standard sequence numbering of the peptide taken from the amino acid sequence of the human C5aR receptor (1-350).' _Entity.Polymer_author_seq_details 'Synthetic peptide containing the amino acid sequence part (7-28) of the extracellular N-terminus of the human C5aR (CD88) receptor, including the two O-sulfated tyrosines at positions 11 and 14, natively present in the C5aR receptor.' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment C5aR(P7-28S) _Entity.Mutation 'Peptide N-terminal end blocked by an acetyl group. Peptide C-terminal end blocked by a NH2 group. Contains two O-sulfated tyrosines (Tys) at positions 11 and 14.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2710.827 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Ambiguous conformational states in slow exchange are present for residues Pro25-Val26-Asp27-Lys28 of the C5aR(P7-28S) peptide when present in the complex, probably caused by cis-trans isomerization at Pro25. The ratio of the two slowly exchanging conformers is about 1:1. Chemical shifts of residues in Conformer A are attributed to residues 25-28. Chemical shifts of Conformer B are described by residues 125-128 (or 25'-28') and are similar to that of residues (25-28) of conformer A. Residues 25-28 of the C5aR(P7-28S) peptide are not in direct contact to the CHIPS protein, according to experimental NMR data, and do not contribute to specific binding properties of the CHIPS complex.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProtKB P21730 . hC5aR . . . . . . . . . . . . . . 15778 2 2 no PDB 2K3U . "Structure Of The Tyrosine-Sulfated C5a Receptor N-Terminus In Complex With The Immune Evasion Protein Chips" . . . . . 90.91 24 100.00 100.00 1.31e-01 . . . . 15778 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Peptide derived from the extracellular N-terminus of the human C5aR (CD88) receptor' 15778 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 6 ACE . 15778 2 2 7 THR . 15778 2 3 8 THR . 15778 2 4 9 PRO . 15778 2 5 10 ASP . 15778 2 6 11 TYS . 15778 2 7 12 GLY . 15778 2 8 13 HIS . 15778 2 9 14 TYS . 15778 2 10 15 ASP . 15778 2 11 16 ASP . 15778 2 12 17 LYS . 15778 2 13 18 ASP . 15778 2 14 19 THR . 15778 2 15 20 LEU . 15778 2 16 21 ASP . 15778 2 17 22 LEU . 15778 2 18 23 ASN . 15778 2 19 24 THR . 15778 2 20 25 PRO . 15778 2 21 26 VAL . 15778 2 22 27 ASP . 15778 2 23 28 LYS . 15778 2 24 29 NH2 . 15778 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 15778 2 . THR 2 2 15778 2 . THR 3 3 15778 2 . PRO 4 4 15778 2 . ASP 5 5 15778 2 . TYS 6 6 15778 2 . GLY 7 7 15778 2 . HIS 8 8 15778 2 . TYS 9 9 15778 2 . ASP 10 10 15778 2 . ASP 11 11 15778 2 . LYS 12 12 15778 2 . ASP 13 13 15778 2 . THR 14 14 15778 2 . LEU 15 15 15778 2 . ASP 16 16 15778 2 . LEU 17 17 15778 2 . ASN 18 18 15778 2 . THR 19 19 15778 2 . PRO 20 20 15778 2 . VAL 21 21 15778 2 . ASP 22 22 15778 2 . LYS 23 23 15778 2 . NH2 24 24 15778 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15778 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15778 1 2 2 $entity_2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15778 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15778 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . 'pRSET B' . . . 'For details see: P.J. Haas et al., J Mol Biol (2005) 353, 859-872.' . . 15778 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Fmoc/tBu-based peptide synthesis. O-sulfated tyrosines 11 and 14 were introduced as Fmoc-2-chlorotrityl protected building blocks.' . . 15778 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 15778 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 15778 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 15778 ACE CC=O SMILES_CANONICAL CACTVS 3.341 15778 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15778 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 15778 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 15778 ACE O=CC SMILES ACDLabs 10.04 15778 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 15778 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15778 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 15778 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 15778 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 15778 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 15778 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 15778 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 15778 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 15778 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 15778 ACE 2 . SING C CH3 no N 2 . 15778 ACE 3 . SING C H no N 3 . 15778 ACE 4 . SING CH3 H1 no N 4 . 15778 ACE 5 . SING CH3 H2 no N 5 . 15778 ACE 6 . SING CH3 H3 no N 6 . 15778 ACE stop_ save_ save_chem_comp_TYS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYS _Chem_comp.Entry_ID 15778 _Chem_comp.ID TYS _Chem_comp.Provenance PDB _Chem_comp.Name O-SULFO-L-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TYS _Chem_comp.PDB_code TYS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces STY _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code TYS _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O6 S' _Chem_comp.Formula_weight 261.252 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 15778 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 15778 TYS CIQHWLTYGMYQQR-QMMMGPOBSA-N InChIKey InChI 1.03 15778 TYS InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 InChI InChI 1.03 15778 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 15778 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 15778 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 15778 TYS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 15778 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 15778 TYS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 16.013 . 1.950 . -4.617 . -3.373 1.476 -0.740 1 . 15778 TYS CA CA CA CA . C . . S 0 . . . 1 no no . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 15778 TYS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 15778 TYS CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 15778 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 15778 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 15778 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 15778 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 15778 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 15778 TYS OH OH OH OH . O . . N 0 . . . 1 no no . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 15778 TYS S S S S . S . . N 0 . . . 1 no no . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 15778 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 15778 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 15778 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 15778 TYS C C C C . C . . N 0 . . . 1 no no . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 15778 TYS O O O O . O . . N 0 . . . 1 no no . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 15778 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 15778 TYS H H H HN1 . H . . N 0 . . . 1 no no . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 15778 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 15778 TYS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 15778 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 15778 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 15778 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 15778 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 15778 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 15778 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 15778 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 15778 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 15778 TYS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 15778 TYS 2 . SING N H no N 2 . 15778 TYS 3 . SING N HN2 no N 3 . 15778 TYS 4 . SING CA CB no N 4 . 15778 TYS 5 . SING CA C no N 5 . 15778 TYS 6 . SING CA HA no N 6 . 15778 TYS 7 . SING CB CG no N 7 . 15778 TYS 8 . SING CB HB2 no N 8 . 15778 TYS 9 . SING CB HB3 no N 9 . 15778 TYS 10 . DOUB CG CD1 yes N 10 . 15778 TYS 11 . SING CG CD2 yes N 11 . 15778 TYS 12 . SING CD1 CE1 yes N 12 . 15778 TYS 13 . SING CD1 HD1 no N 13 . 15778 TYS 14 . DOUB CD2 CE2 yes N 14 . 15778 TYS 15 . SING CD2 HD2 no N 15 . 15778 TYS 16 . DOUB CE1 CZ yes N 16 . 15778 TYS 17 . SING CE1 HE1 no N 17 . 15778 TYS 18 . SING CE2 CZ yes N 18 . 15778 TYS 19 . SING CE2 HE2 no N 19 . 15778 TYS 20 . SING CZ OH no N 20 . 15778 TYS 21 . SING OH S no N 21 . 15778 TYS 22 . DOUB S O1 no N 22 . 15778 TYS 23 . DOUB S O2 no N 23 . 15778 TYS 24 . SING S O3 no N 24 . 15778 TYS 25 . SING O3 HO3 no N 25 . 15778 TYS 26 . DOUB C O no N 26 . 15778 TYS 27 . SING C OXT no N 27 . 15778 TYS 28 . SING OXT HXT no N 28 . 15778 TYS stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 15778 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 15778 NH2 N SMILES ACDLabs 10.04 15778 NH2 [NH2] SMILES CACTVS 3.341 15778 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15778 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 15778 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15778 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15778 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 15778 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15778 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 15778 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15778 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15778 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 15778 NH2 2 . SING N HN2 no N 2 . 15778 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15778 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 15778 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 15778 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15778 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 15778 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15778 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15778 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15778 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 15778 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1.0 . . mM . . . . 15778 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15778 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 15778 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15778 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15778 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15778 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 15778 1 pH 6.5 0.1 pH 15778 1 pressure 1 . atm 15778 1 temperature 298 1 K 15778 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15778 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 15778 2 pH 6.5 0.1 pH 15778 2 pressure 1 . atm 15778 2 temperature 298 1 K 15778 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15778 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15778 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15778 1 processing 15778 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15778 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15778 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15778 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15778 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15778 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15778 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15778 _Software.ID 4 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15778 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15778 4 'structure solution' 15778 4 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 15778 _Software.ID 5 _Software.Name CNSSOLVE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15778 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15778 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15778 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.112 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15778 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15778 6 'peak picking' 15778 6 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15778 _Software.ID 7 _Software.Name CARA _Software.Version 1.3.2 _Software.Details 'NEASY used for peak-picking and assignment.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 15778 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15778 7 'peak picking' 15778 7 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15778 _Software.ID 8 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15778 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15778 8 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15778 _Software.ID 9 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15778 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15778 9 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 15778 _Software.ID 10 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 15778 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15778 10 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15778 _Software.ID 11 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 15778 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15778 11 'structure solution' 15778 11 stop_ save_ save_Yasara _Software.Sf_category software _Software.Sf_framecode Yasara _Software.Entry_ID 15778 _Software.ID 12 _Software.Name YASARA _Software.Version 'Yasara Structure 8.3.3/WHATIF' _Software.Details 'YASARA is a molecular-graphics, molecular-modeling and molecular-simulation program. The software uses a self-parametrizing AMBER-based forcefield, utilising AM1 derived atom charges for accurate MD calculations on a wide variety of different molecules.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Krieger and Vriend' . http://www.yasara.org 15778 12 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15778 12 'structure solution' 15778 12 stop_ save_ save_ShiftCalc _Software.Sf_category software _Software.Sf_framecode ShiftCalc _Software.Entry_ID 15778 _Software.ID 13 _Software.Name ShiftCalc _Software.Version 2004 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Williamson and Refaee' . http://nmr.group.shef.ac.uk/NMR/mainpage.html 15778 13 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 15778 13 stop_ save_ save_Paces _Software.Sf_category software _Software.Sf_framecode Paces _Software.Entry_ID 15778 _Software.ID 14 _Software.Name PACES _Software.Version . _Software.Details 'PACES is a program for assigning protein backbone NMR resonances in a semi-automated manner, using information available from triple-resonance NMR experiments. Data can be supplied either via peaklists or a spin system table, and PACES analyzes that information to produce a set of possible assignments. The PACES search algorithm is unique in that it exhaustively examines all possible assignments in order to arrive at its set of possible answers.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(PACES) Coggins and Zhou' . http://152.16.14.71/paces/ 15778 14 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15778 14 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'triple [1H,13C,15N] probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15778 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'triple [1H,13C,15N] probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15778 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'triple [1H,13C,15N] cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15778 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'triple [1H,13C,15N] probe' . . 15778 1 2 spectrometer_2 Varian INOVA . 500 'triple [1H,13C,15N] probe' . . 15778 1 3 spectrometer_3 Bruker Avance . 900 'triple [1H,13C,15N] cryogenic probe' . . 15778 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15778 _Experiment_list.ID 1 _Experiment_list.Details 'Standard triple resonance experiments were used for assignment and structure determination of the CHIPS protein. The unlabelled peptide C5aR(P7-28S) in the complex has been solved by means of isotope-filtered 2D spectra. To extract intermolecular NOE's between [15N,13C] labelled CHIPS protein and unlabelled C5aR(P7-28S) peptide, several 2D-13C-filtered NOESY and 3D 13C-edited-13C-filtered NOESY spectra were recorded at 900 MHz. For the 3D filtered spectra the 13C-HSQC detection step was optimized by recording two spectra, one with the 13C carrier frequency placed in the aromatic region, and one with the 13C carrier frequency set to the alifatic region. The mixing time used was 200 ms, to gain a good sensitivity necessary for the collection of a sufficient number of intermolecular NOE's.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15778 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15778 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 8 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 9 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 10 '3D HBHACBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 15 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 17 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15778 1 18 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15778 1 19 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15778 1 20 '3D COCA(HN)' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 21 3D-CNH-NOESY no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 22 '2D-HBHD aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 23 '2D-HBHE aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 24 '2D-CBHD aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 25 '2D-CBHE aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15778 1 26 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 27 '3D HNHB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15778 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15778 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel 1 $entry_citation . . 1 $entry_citation 15778 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel 1 $entry_citation . . 1 $entry_citation 15778 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel 1 $entry_citation . . 1 $entry_citation 15778 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15778 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Error limits (standard deviations) in the final chemical shift list are compiled based on various NMR spectra. The error limits are equivalent to averaged chemical shifts from Sparky spectra.' _Assigned_chem_shift_list.Details 'Error limits are mainly determined by the small variations between different spectra used for assignment. Relative large error limits for 15N and 13C chemical shifts are caused by the limiting digital resolution of the indirect 13C and 15N spectral axis. Note that NMR assignments of the CHIPS protein are complete for 1H, 13C and 15N resonances, except for the lysine HZ and NZ resonances. The list also contains near-complete proton assignments for the unlabelled peptide C5aR(P7-28S) in the complex. For the peptide part the chemical shifts are based on 900 MHz NMR spectra. Chemical shifts for residues Pro25-Lys28 of the peptide conformer A have been reported as residues 25-28. Corresponding chemical shifts of conformer B in the same sequence region are similar and are not reported here. Floating assignments for proton resonances are indicated in the related PDB entry in the B-factor column. A B-factor value of 50.00 indicates that these methyl/methylene proton pairs have not been stereospecifically assigned and have to be treated as ambiguous chemical shifts. A B-factor value of 75.00 in the corresponding PDB coordinates indicates that the NOE assignment for the proton pairs have been swapped during the calculation, indicating a reverse chemical shift assignment for the two given protons.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15778 1 4 '2D 1H-13C HSQC' . . . 15778 1 7 '3D CBCA(CO)NH' . . . 15778 1 8 '3D HNCACB' . . . 15778 1 9 '3D HNCO' . . . 15778 1 11 '3D HCCH-TOCSY' . . . 15778 1 14 '3D 1H-15N NOESY' . . . 15778 1 16 '3D 1H-13C NOESY' . . . 15778 1 18 '2D 1H-1H NOESY' . . . 15778 1 20 '3D COCA(HN)' . . . 15778 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 6 $SPARKY . . 15778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN HA H 1 4.073 0.029 . 1 . . . . 31 N HA . 15778 1 2 . 1 1 1 1 ASN HB2 H 1 2.833 0.020 . 2 . . . . 31 N HB1 . 15778 1 3 . 1 1 1 1 ASN HB3 H 1 2.792 0.020 . 2 . . . . 31 N HB2 . 15778 1 4 . 1 1 1 1 ASN HD21 H 1 7.746 0.001 . 2 . . . . 31 N HD21 . 15778 1 5 . 1 1 1 1 ASN HD22 H 1 7.008 0.005 . 2 . . . . 31 N HD22 . 15778 1 6 . 1 1 1 1 ASN C C 13 175.511 0.000 . 1 . . . . 31 N C . 15778 1 7 . 1 1 1 1 ASN CA C 13 53.614 0.061 . 1 . . . . 31 N CA . 15778 1 8 . 1 1 1 1 ASN CB C 13 40.529 0.000 . 1 . . . . 31 N CB . 15778 1 9 . 1 1 1 1 ASN CG C 13 176.954 0.000 . 1 . . . . 31 N CG . 15778 1 10 . 1 1 1 1 ASN ND2 N 15 113.096 0.057 . 1 . . . . 31 N ND2 . 15778 1 11 . 1 1 2 2 SER HA H 1 4.469 0.016 . 1 . . . . 32 S HA . 15778 1 12 . 1 1 2 2 SER HB2 H 1 3.917 0.004 . 2 . . . . 32 S HB# . 15778 1 13 . 1 1 2 2 SER HB3 H 1 3.917 0.004 . 2 . . . . 32 S HB# . 15778 1 14 . 1 1 2 2 SER C C 13 174.865 0.038 . 1 . . . . 32 S C . 15778 1 15 . 1 1 2 2 SER CA C 13 58.680 0.046 . 1 . . . . 32 S CA . 15778 1 16 . 1 1 2 2 SER CB C 13 63.805 0.000 . 1 . . . . 32 S CB . 15778 1 17 . 1 1 3 3 GLY H H 1 8.513 0.005 . 1 . . . . 33 G HN . 15778 1 18 . 1 1 3 3 GLY HA2 H 1 3.972 0.002 . 2 . . . . 33 G HA# . 15778 1 19 . 1 1 3 3 GLY HA3 H 1 3.972 0.002 . 2 . . . . 33 G HA# . 15778 1 20 . 1 1 3 3 GLY C C 13 173.735 0.073 . 1 . . . . 33 G C . 15778 1 21 . 1 1 3 3 GLY CA C 13 45.132 0.005 . 1 . . . . 33 G CA . 15778 1 22 . 1 1 3 3 GLY N N 15 110.526 0.058 . 1 . . . . 33 G N . 15778 1 23 . 1 1 4 4 LEU H H 1 8.145 0.004 . 1 . . . . 34 L HN . 15778 1 24 . 1 1 4 4 LEU HA H 1 4.599 0.003 . 1 . . . . 34 L HA . 15778 1 25 . 1 1 4 4 LEU HB2 H 1 1.647 0.006 . 2 . . . . 34 L HB1 . 15778 1 26 . 1 1 4 4 LEU HB3 H 1 1.519 0.003 . 2 . . . . 34 L HB2 . 15778 1 27 . 1 1 4 4 LEU HD11 H 1 0.968 0.001 . 1 . . . . 34 L HD1# . 15778 1 28 . 1 1 4 4 LEU HD12 H 1 0.968 0.001 . 1 . . . . 34 L HD1# . 15778 1 29 . 1 1 4 4 LEU HD13 H 1 0.968 0.001 . 1 . . . . 34 L HD1# . 15778 1 30 . 1 1 4 4 LEU HD21 H 1 0.931 0.004 . 1 . . . . 34 L HD2# . 15778 1 31 . 1 1 4 4 LEU HD22 H 1 0.931 0.004 . 1 . . . . 34 L HD2# . 15778 1 32 . 1 1 4 4 LEU HD23 H 1 0.931 0.004 . 1 . . . . 34 L HD2# . 15778 1 33 . 1 1 4 4 LEU HG H 1 1.698 0.004 . 1 . . . . 34 L HG . 15778 1 34 . 1 1 4 4 LEU C C 13 175.201 0.000 . 1 . . . . 34 L C . 15778 1 35 . 1 1 4 4 LEU CA C 13 53.002 0.057 . 1 . . . . 34 L CA . 15778 1 36 . 1 1 4 4 LEU CB C 13 41.772 0.059 . 1 . . . . 34 L CB . 15778 1 37 . 1 1 4 4 LEU CD1 C 13 25.451 0.029 . 1 . . . . 34 L CD1 . 15778 1 38 . 1 1 4 4 LEU CD2 C 13 23.467 0.112 . 1 . . . . 34 L CD2 . 15778 1 39 . 1 1 4 4 LEU CG C 13 27.110 0.013 . 1 . . . . 34 L CG . 15778 1 40 . 1 1 4 4 LEU N N 15 122.423 0.065 . 1 . . . . 34 L N . 15778 1 41 . 1 1 5 5 PRO HA H 1 4.551 0.005 . 1 . . . . 35 P HA . 15778 1 42 . 1 1 5 5 PRO HB2 H 1 2.233 0.003 . 2 . . . . 35 P HB1 . 15778 1 43 . 1 1 5 5 PRO HB3 H 1 1.819 0.004 . 2 . . . . 35 P HB2 . 15778 1 44 . 1 1 5 5 PRO HD2 H 1 3.869 0.005 . 2 . . . . 35 P HD1 . 15778 1 45 . 1 1 5 5 PRO HD3 H 1 3.567 0.007 . 2 . . . . 35 P HD2 . 15778 1 46 . 1 1 5 5 PRO HG2 H 1 1.947 0.005 . 2 . . . . 35 P HG# . 15778 1 47 . 1 1 5 5 PRO HG3 H 1 1.947 0.005 . 2 . . . . 35 P HG# . 15778 1 48 . 1 1 5 5 PRO C C 13 176.487 0.028 . 1 . . . . 35 P C . 15778 1 49 . 1 1 5 5 PRO CA C 13 62.771 0.075 . 1 . . . . 35 P CA . 15778 1 50 . 1 1 5 5 PRO CB C 13 32.488 0.007 . 1 . . . . 35 P CB . 15778 1 51 . 1 1 5 5 PRO CD C 13 50.365 0.029 . 1 . . . . 35 P CD . 15778 1 52 . 1 1 5 5 PRO CG C 13 27.576 0.057 . 1 . . . . 35 P CG . 15778 1 53 . 1 1 6 6 THR H H 1 8.447 0.004 . 1 . . . . 36 T HN . 15778 1 54 . 1 1 6 6 THR HA H 1 4.445 0.004 . 1 . . . . 36 T HA . 15778 1 55 . 1 1 6 6 THR HB H 1 4.443 0.006 . 1 . . . . 36 T HB . 15778 1 56 . 1 1 6 6 THR HG21 H 1 1.196 0.003 . 1 . . . . 36 T HG2# . 15778 1 57 . 1 1 6 6 THR HG22 H 1 1.196 0.003 . 1 . . . . 36 T HG2# . 15778 1 58 . 1 1 6 6 THR HG23 H 1 1.196 0.003 . 1 . . . . 36 T HG2# . 15778 1 59 . 1 1 6 6 THR C C 13 174.231 0.026 . 1 . . . . 36 T C . 15778 1 60 . 1 1 6 6 THR CA C 13 61.727 0.047 . 1 . . . . 36 T CA . 15778 1 61 . 1 1 6 6 THR CB C 13 69.213 0.084 . 1 . . . . 36 T CB . 15778 1 62 . 1 1 6 6 THR CG2 C 13 21.640 0.026 . 1 . . . . 36 T CG2 . 15778 1 63 . 1 1 6 6 THR N N 15 111.916 0.046 . 1 . . . . 36 T N . 15778 1 64 . 1 1 7 7 THR H H 1 7.303 0.004 . 1 . . . . 37 T HN . 15778 1 65 . 1 1 7 7 THR HA H 1 5.232 0.004 . 1 . . . . 37 T HA . 15778 1 66 . 1 1 7 7 THR HB H 1 4.497 0.008 . 1 . . . . 37 T HB . 15778 1 67 . 1 1 7 7 THR HG21 H 1 1.146 0.003 . 1 . . . . 37 T HG2# . 15778 1 68 . 1 1 7 7 THR HG22 H 1 1.146 0.003 . 1 . . . . 37 T HG2# . 15778 1 69 . 1 1 7 7 THR HG23 H 1 1.146 0.003 . 1 . . . . 37 T HG2# . 15778 1 70 . 1 1 7 7 THR C C 13 175.848 0.010 . 1 . . . . 37 T C . 15778 1 71 . 1 1 7 7 THR CA C 13 58.599 0.039 . 1 . . . . 37 T CA . 15778 1 72 . 1 1 7 7 THR CB C 13 71.971 0.103 . 1 . . . . 37 T CB . 15778 1 73 . 1 1 7 7 THR CG2 C 13 22.261 0.069 . 1 . . . . 37 T CG2 . 15778 1 74 . 1 1 7 7 THR N N 15 110.288 0.141 . 1 . . . . 37 T N . 15778 1 75 . 1 1 8 8 LEU H H 1 9.065 0.007 . 1 . . . . 38 L HN . 15778 1 76 . 1 1 8 8 LEU HA H 1 3.829 0.004 . 1 . . . . 38 L HA . 15778 1 77 . 1 1 8 8 LEU HB2 H 1 2.151 0.005 . 2 . . . . 38 L HB1 . 15778 1 78 . 1 1 8 8 LEU HB3 H 1 1.014 0.005 . 2 . . . . 38 L HB2 . 15778 1 79 . 1 1 8 8 LEU HD11 H 1 0.843 0.003 . 1 . . . . 38 L HD1# . 15778 1 80 . 1 1 8 8 LEU HD12 H 1 0.843 0.003 . 1 . . . . 38 L HD1# . 15778 1 81 . 1 1 8 8 LEU HD13 H 1 0.843 0.003 . 1 . . . . 38 L HD1# . 15778 1 82 . 1 1 8 8 LEU HD21 H 1 0.488 0.004 . 1 . . . . 38 L HD2# . 15778 1 83 . 1 1 8 8 LEU HD22 H 1 0.488 0.004 . 1 . . . . 38 L HD2# . 15778 1 84 . 1 1 8 8 LEU HD23 H 1 0.488 0.004 . 1 . . . . 38 L HD2# . 15778 1 85 . 1 1 8 8 LEU HG H 1 1.419 0.005 . 1 . . . . 38 L HG . 15778 1 86 . 1 1 8 8 LEU C C 13 177.964 0.029 . 1 . . . . 38 L C . 15778 1 87 . 1 1 8 8 LEU CA C 13 57.613 0.057 . 1 . . . . 38 L CA . 15778 1 88 . 1 1 8 8 LEU CB C 13 41.058 0.024 . 1 . . . . 38 L CB . 15778 1 89 . 1 1 8 8 LEU CD1 C 13 25.301 0.085 . 1 . . . . 38 L CD1 . 15778 1 90 . 1 1 8 8 LEU CD2 C 13 22.004 0.073 . 1 . . . . 38 L CD2 . 15778 1 91 . 1 1 8 8 LEU CG C 13 26.937 0.027 . 1 . . . . 38 L CG . 15778 1 92 . 1 1 8 8 LEU N N 15 122.441 0.082 . 1 . . . . 38 L N . 15778 1 93 . 1 1 9 9 GLY H H 1 8.753 0.006 . 1 . . . . 39 G HN . 15778 1 94 . 1 1 9 9 GLY HA2 H 1 3.969 0.005 . 2 . . . . 39 G HA1 . 15778 1 95 . 1 1 9 9 GLY HA3 H 1 3.769 0.007 . 2 . . . . 39 G HA2 . 15778 1 96 . 1 1 9 9 GLY C C 13 176.615 0.000 . 1 . . . . 39 G C . 15778 1 97 . 1 1 9 9 GLY CA C 13 47.314 0.024 . 1 . . . . 39 G CA . 15778 1 98 . 1 1 9 9 GLY N N 15 104.356 0.008 . 1 . . . . 39 G N . 15778 1 99 . 1 1 10 10 LYS H H 1 7.341 0.007 . 1 . . . . 40 K HN . 15778 1 100 . 1 1 10 10 LYS HA H 1 4.241 0.004 . 1 . . . . 40 K HA . 15778 1 101 . 1 1 10 10 LYS HB2 H 1 1.819 0.003 . 2 . . . . 40 K HB# . 15778 1 102 . 1 1 10 10 LYS HB3 H 1 1.819 0.003 . 2 . . . . 40 K HB# . 15778 1 103 . 1 1 10 10 LYS HD2 H 1 1.706 0.002 . 2 . . . . 40 K HD# . 15778 1 104 . 1 1 10 10 LYS HD3 H 1 1.706 0.002 . 2 . . . . 40 K HD# . 15778 1 105 . 1 1 10 10 LYS HE2 H 1 2.984 0.005 . 2 . . . . 40 K HE# . 15778 1 106 . 1 1 10 10 LYS HE3 H 1 2.984 0.005 . 2 . . . . 40 K HE# . 15778 1 107 . 1 1 10 10 LYS HG2 H 1 1.541 0.003 . 2 . . . . 40 K HG1 . 15778 1 108 . 1 1 10 10 LYS HG3 H 1 1.445 0.009 . 2 . . . . 40 K HG2 . 15778 1 109 . 1 1 10 10 LYS C C 13 179.292 0.036 . 1 . . . . 40 K C . 15778 1 110 . 1 1 10 10 LYS CA C 13 58.108 0.083 . 1 . . . . 40 K CA . 15778 1 111 . 1 1 10 10 LYS CB C 13 32.346 0.018 . 1 . . . . 40 K CB . 15778 1 112 . 1 1 10 10 LYS CD C 13 28.403 0.000 . 1 . . . . 40 K CD . 15778 1 113 . 1 1 10 10 LYS CE C 13 42.381 0.000 . 1 . . . . 40 K CE . 15778 1 114 . 1 1 10 10 LYS CG C 13 25.221 0.035 . 1 . . . . 40 K CG . 15778 1 115 . 1 1 10 10 LYS N N 15 120.741 0.010 . 1 . . . . 40 K N . 15778 1 116 . 1 1 11 11 LEU H H 1 8.033 0.004 . 1 . . . . 41 L HN . 15778 1 117 . 1 1 11 11 LEU HA H 1 4.059 0.005 . 1 . . . . 41 L HA . 15778 1 118 . 1 1 11 11 LEU HB2 H 1 1.751 0.004 . 2 . . . . 41 L HB1 . 15778 1 119 . 1 1 11 11 LEU HB3 H 1 1.428 0.007 . 2 . . . . 41 L HB2 . 15778 1 120 . 1 1 11 11 LEU HD11 H 1 0.816 0.003 . 1 . . . . 41 L HD1# . 15778 1 121 . 1 1 11 11 LEU HD12 H 1 0.816 0.003 . 1 . . . . 41 L HD1# . 15778 1 122 . 1 1 11 11 LEU HD13 H 1 0.816 0.003 . 1 . . . . 41 L HD1# . 15778 1 123 . 1 1 11 11 LEU HD21 H 1 0.914 0.005 . 1 . . . . 41 L HD2# . 15778 1 124 . 1 1 11 11 LEU HD22 H 1 0.914 0.005 . 1 . . . . 41 L HD2# . 15778 1 125 . 1 1 11 11 LEU HD23 H 1 0.914 0.005 . 1 . . . . 41 L HD2# . 15778 1 126 . 1 1 11 11 LEU HG H 1 1.620 0.003 . 1 . . . . 41 L HG . 15778 1 127 . 1 1 11 11 LEU C C 13 177.253 0.017 . 1 . . . . 41 L C . 15778 1 128 . 1 1 11 11 LEU CA C 13 57.978 0.096 . 1 . . . . 41 L CA . 15778 1 129 . 1 1 11 11 LEU CB C 13 41.760 0.043 . 1 . . . . 41 L CB . 15778 1 130 . 1 1 11 11 LEU CD1 C 13 27.731 0.042 . 1 . . . . 41 L CD1 . 15778 1 131 . 1 1 11 11 LEU CD2 C 13 22.814 0.015 . 1 . . . . 41 L CD2 . 15778 1 132 . 1 1 11 11 LEU CG C 13 26.870 0.080 . 1 . . . . 41 L CG . 15778 1 133 . 1 1 11 11 LEU N N 15 121.501 0.108 . 1 . . . . 41 L N . 15778 1 134 . 1 1 12 12 ASP H H 1 9.025 0.005 . 1 . . . . 42 D HN . 15778 1 135 . 1 1 12 12 ASP HA H 1 4.045 0.004 . 1 . . . . 42 D HA . 15778 1 136 . 1 1 12 12 ASP HB2 H 1 2.707 0.002 . 2 . . . . 42 D HB1 . 15778 1 137 . 1 1 12 12 ASP HB3 H 1 2.454 0.005 . 2 . . . . 42 D HB2 . 15778 1 138 . 1 1 12 12 ASP C C 13 176.536 0.001 . 1 . . . . 42 D C . 15778 1 139 . 1 1 12 12 ASP CA C 13 58.740 0.080 . 1 . . . . 42 D CA . 15778 1 140 . 1 1 12 12 ASP CB C 13 44.783 0.055 . 1 . . . . 42 D CB . 15778 1 141 . 1 1 12 12 ASP N N 15 119.776 0.011 . 1 . . . . 42 D N . 15778 1 142 . 1 1 13 13 GLU H H 1 7.253 0.007 . 1 . . . . 43 E HN . 15778 1 143 . 1 1 13 13 GLU HA H 1 3.869 0.006 . 1 . . . . 43 E HA . 15778 1 144 . 1 1 13 13 GLU HB2 H 1 2.167 0.006 . 2 . . . . 43 E HB1 . 15778 1 145 . 1 1 13 13 GLU HB3 H 1 2.091 0.004 . 2 . . . . 43 E HB2 . 15778 1 146 . 1 1 13 13 GLU HG2 H 1 2.396 0.004 . 2 . . . . 43 E HG1 . 15778 1 147 . 1 1 13 13 GLU HG3 H 1 2.169 0.002 . 2 . . . . 43 E HG2 . 15778 1 148 . 1 1 13 13 GLU C C 13 178.916 0.049 . 1 . . . . 43 E C . 15778 1 149 . 1 1 13 13 GLU CA C 13 59.511 0.084 . 1 . . . . 43 E CA . 15778 1 150 . 1 1 13 13 GLU CB C 13 30.131 0.118 . 1 . . . . 43 E CB . 15778 1 151 . 1 1 13 13 GLU CG C 13 36.002 0.045 . 1 . . . . 43 E CG . 15778 1 152 . 1 1 13 13 GLU N N 15 116.304 0.051 . 1 . . . . 43 E N . 15778 1 153 . 1 1 14 14 ARG H H 1 7.234 0.002 . 1 . . . . 44 R HN . 15778 1 154 . 1 1 14 14 ARG HA H 1 3.920 0.005 . 1 . . . . 44 R HA . 15778 1 155 . 1 1 14 14 ARG HB2 H 1 1.863 0.004 . 2 . . . . 44 R HB1 . 15778 1 156 . 1 1 14 14 ARG HB3 H 1 1.627 0.004 . 2 . . . . 44 R HB2 . 15778 1 157 . 1 1 14 14 ARG HD2 H 1 3.146 0.009 . 2 . . . . 44 R HD1 . 15778 1 158 . 1 1 14 14 ARG HD3 H 1 3.015 0.008 . 2 . . . . 44 R HD2 . 15778 1 159 . 1 1 14 14 ARG HE H 1 7.417 0.000 . 1 . . . . 44 R HE . 15778 1 160 . 1 1 14 14 ARG HG2 H 1 1.340 0.004 . 2 . . . . 44 R HG1 . 15778 1 161 . 1 1 14 14 ARG HG3 H 1 1.218 0.012 . 2 . . . . 44 R HG2 . 15778 1 162 . 1 1 14 14 ARG HH21 H 1 6.742 0.02 . 2 . . . . 44 R HH2# . 15778 1 163 . 1 1 14 14 ARG C C 13 177.609 0.016 . 1 . . . . 44 R C . 15778 1 164 . 1 1 14 14 ARG CA C 13 58.607 0.125 . 1 . . . . 44 R CA . 15778 1 165 . 1 1 14 14 ARG CB C 13 30.304 0.016 . 1 . . . . 44 R CB . 15778 1 166 . 1 1 14 14 ARG CD C 13 43.224 0.145 . 1 . . . . 44 R CD . 15778 1 167 . 1 1 14 14 ARG CG C 13 26.231 0.070 . 1 . . . . 44 R CG . 15778 1 168 . 1 1 14 14 ARG N N 15 118.267 0.086 . 1 . . . . 44 R N . 15778 1 169 . 1 1 14 14 ARG NE N 15 83.805 0.1 . 1 . . . . 44 R NE . 15778 1 170 . 1 1 14 14 ARG NH2 N 15 71.802 0.1 . 1 . . . . 44 R NH2 . 15778 1 171 . 1 1 15 15 LEU H H 1 8.734 0.004 . 1 . . . . 45 L HN . 15778 1 172 . 1 1 15 15 LEU HA H 1 3.809 0.004 . 1 . . . . 45 L HA . 15778 1 173 . 1 1 15 15 LEU HB2 H 1 1.925 0.004 . 2 . . . . 45 L HB1 . 15778 1 174 . 1 1 15 15 LEU HB3 H 1 1.450 0.003 . 2 . . . . 45 L HB2 . 15778 1 175 . 1 1 15 15 LEU HD11 H 1 0.938 0.004 . 1 . . . . 45 L HD1# . 15778 1 176 . 1 1 15 15 LEU HD12 H 1 0.938 0.004 . 1 . . . . 45 L HD1# . 15778 1 177 . 1 1 15 15 LEU HD13 H 1 0.938 0.004 . 1 . . . . 45 L HD1# . 15778 1 178 . 1 1 15 15 LEU HD21 H 1 0.911 0.003 . 1 . . . . 45 L HD2# . 15778 1 179 . 1 1 15 15 LEU HD22 H 1 0.911 0.003 . 1 . . . . 45 L HD2# . 15778 1 180 . 1 1 15 15 LEU HD23 H 1 0.911 0.003 . 1 . . . . 45 L HD2# . 15778 1 181 . 1 1 15 15 LEU HG H 1 1.807 0.006 . 1 . . . . 45 L HG . 15778 1 182 . 1 1 15 15 LEU C C 13 179.204 0.025 . 1 . . . . 45 L C . 15778 1 183 . 1 1 15 15 LEU CA C 13 58.248 0.069 . 1 . . . . 45 L CA . 15778 1 184 . 1 1 15 15 LEU CB C 13 42.076 0.003 . 1 . . . . 45 L CB . 15778 1 185 . 1 1 15 15 LEU CD1 C 13 27.245 0.011 . 1 . . . . 45 L CD1 . 15778 1 186 . 1 1 15 15 LEU CD2 C 13 22.776 0.052 . 1 . . . . 45 L CD2 . 15778 1 187 . 1 1 15 15 LEU CG C 13 27.094 0.099 . 1 . . . . 45 L CG . 15778 1 188 . 1 1 15 15 LEU N N 15 117.856 0.003 . 1 . . . . 45 L N . 15778 1 189 . 1 1 16 16 ARG H H 1 8.280 0.004 . 1 . . . . 46 R HN . 15778 1 190 . 1 1 16 16 ARG HA H 1 3.863 0.005 . 1 . . . . 46 R HA . 15778 1 191 . 1 1 16 16 ARG HB2 H 1 1.932 0.005 . 2 . . . . 46 R HB1 . 15778 1 192 . 1 1 16 16 ARG HB3 H 1 1.739 0.011 . 2 . . . . 46 R HB2 . 15778 1 193 . 1 1 16 16 ARG HD2 H 1 3.299 0.005 . 2 . . . . 46 R HD1 . 15778 1 194 . 1 1 16 16 ARG HD3 H 1 2.849 0.005 . 2 . . . . 46 R HD2 . 15778 1 195 . 1 1 16 16 ARG HE H 1 9.533 0.003 . 1 . . . . 46 R HE . 15778 1 196 . 1 1 16 16 ARG HG2 H 1 1.411 0.005 . 2 . . . . 46 R HG# . 15778 1 197 . 1 1 16 16 ARG HG3 H 1 1.411 0.005 . 2 . . . . 46 R HG# . 15778 1 198 . 1 1 16 16 ARG HH11 H 1 6.587 0.003 . 2 . . . . 46 R HH1# . 15778 1 199 . 1 1 16 16 ARG HH21 H 1 6.229 0.005 . 2 . . . . 46 R HH2# . 15778 1 200 . 1 1 16 16 ARG C C 13 179.432 0.020 . 1 . . . . 46 R C . 15778 1 201 . 1 1 16 16 ARG CA C 13 60.779 0.127 . 1 . . . . 46 R CA . 15778 1 202 . 1 1 16 16 ARG CB C 13 29.824 0.027 . 1 . . . . 46 R CB . 15778 1 203 . 1 1 16 16 ARG CD C 13 43.166 0.113 . 1 . . . . 46 R CD . 15778 1 204 . 1 1 16 16 ARG CG C 13 29.796 0.033 . 1 . . . . 46 R CG . 15778 1 205 . 1 1 16 16 ARG N N 15 115.954 0.022 . 1 . . . . 46 R N . 15778 1 206 . 1 1 16 16 ARG NE N 15 91.207 0.1 . 1 . . . . 46 R NE . 15778 1 207 . 1 1 16 16 ARG NH1 N 15 71.535 0.1 . 2 . . . . 46 R NH1 . 15778 1 208 . 1 1 16 16 ARG NH2 N 15 70.2 0.1 . 2 . . . . 46 R NH2 . 15778 1 209 . 1 1 17 17 ASN H H 1 7.433 0.003 . 1 . . . . 47 N HN . 15778 1 210 . 1 1 17 17 ASN HA H 1 4.458 0.003 . 1 . . . . 47 N HA . 15778 1 211 . 1 1 17 17 ASN HB2 H 1 2.965 0.003 . 2 . . . . 47 N HB1 . 15778 1 212 . 1 1 17 17 ASN HB3 H 1 2.864 0.003 . 2 . . . . 47 N HB2 . 15778 1 213 . 1 1 17 17 ASN HD21 H 1 7.466 0.004 . 2 . . . . 47 N HD21 . 15778 1 214 . 1 1 17 17 ASN HD22 H 1 7.056 0.007 . 2 . . . . 47 N HD22 . 15778 1 215 . 1 1 17 17 ASN C C 13 177.657 0.032 . 1 . . . . 47 N C . 15778 1 216 . 1 1 17 17 ASN CA C 13 56.297 0.077 . 1 . . . . 47 N CA . 15778 1 217 . 1 1 17 17 ASN CB C 13 38.540 0.022 . 1 . . . . 47 N CB . 15778 1 218 . 1 1 17 17 ASN CG C 13 176.045 0.001 . 1 . . . . 47 N CG . 15778 1 219 . 1 1 17 17 ASN N N 15 118.514 0.012 . 1 . . . . 47 N N . 15778 1 220 . 1 1 17 17 ASN ND2 N 15 112.729 0.011 . 1 . . . . 47 N ND2 . 15778 1 221 . 1 1 18 18 TYR H H 1 8.945 0.004 . 1 . . . . 48 Y HN . 15778 1 222 . 1 1 18 18 TYR HA H 1 4.184 0.003 . 1 . . . . 48 Y HA . 15778 1 223 . 1 1 18 18 TYR HB2 H 1 3.406 0.007 . 2 . . . . 48 Y HB1 . 15778 1 224 . 1 1 18 18 TYR HB3 H 1 3.288 0.004 . 2 . . . . 48 Y HB2 . 15778 1 225 . 1 1 18 18 TYR HD1 H 1 7.015 0.005 . 3 . . . . 48 Y HD# . 15778 1 226 . 1 1 18 18 TYR HD2 H 1 7.015 0.005 . 3 . . . . 48 Y HD# . 15778 1 227 . 1 1 18 18 TYR HE1 H 1 6.868 0.014 . 3 . . . . 48 Y HE# . 15778 1 228 . 1 1 18 18 TYR HE2 H 1 6.868 0.014 . 3 . . . . 48 Y HE# . 15778 1 229 . 1 1 18 18 TYR C C 13 177.806 0.026 . 1 . . . . 48 Y C . 15778 1 230 . 1 1 18 18 TYR CA C 13 58.651 0.070 . 1 . . . . 48 Y CA . 15778 1 231 . 1 1 18 18 TYR CB C 13 36.527 0.009 . 1 . . . . 48 Y CB . 15778 1 232 . 1 1 18 18 TYR CD1 C 13 131.269 0.1 . 1 . . . . 48 Y CD1 . 15778 1 233 . 1 1 18 18 TYR CE1 C 13 118.031 0.1 . 1 . . . . 48 Y CE1 . 15778 1 234 . 1 1 18 18 TYR N N 15 121.714 0.001 . 1 . . . . 48 Y N . 15778 1 235 . 1 1 19 19 LEU H H 1 8.293 0.003 . 1 . . . . 49 L HN . 15778 1 236 . 1 1 19 19 LEU HA H 1 3.410 0.004 . 1 . . . . 49 L HA . 15778 1 237 . 1 1 19 19 LEU HB2 H 1 1.609 0.004 . 2 . . . . 49 L HB1 . 15778 1 238 . 1 1 19 19 LEU HB3 H 1 1.049 0.005 . 2 . . . . 49 L HB2 . 15778 1 239 . 1 1 19 19 LEU HD11 H 1 0.595 0.004 . 1 . . . . 49 L HD1# . 15778 1 240 . 1 1 19 19 LEU HD12 H 1 0.595 0.004 . 1 . . . . 49 L HD1# . 15778 1 241 . 1 1 19 19 LEU HD13 H 1 0.595 0.004 . 1 . . . . 49 L HD1# . 15778 1 242 . 1 1 19 19 LEU HD21 H 1 -1.144 0.005 . 1 . . . . 49 L HD2# . 15778 1 243 . 1 1 19 19 LEU HD22 H 1 -1.144 0.005 . 1 . . . . 49 L HD2# . 15778 1 244 . 1 1 19 19 LEU HD23 H 1 -1.144 0.005 . 1 . . . . 49 L HD2# . 15778 1 245 . 1 1 19 19 LEU HG H 1 0.795 0.006 . 1 . . . . 49 L HG . 15778 1 246 . 1 1 19 19 LEU C C 13 179.153 0.052 . 1 . . . . 49 L C . 15778 1 247 . 1 1 19 19 LEU CA C 13 57.822 0.060 . 1 . . . . 49 L CA . 15778 1 248 . 1 1 19 19 LEU CB C 13 41.929 0.049 . 1 . . . . 49 L CB . 15778 1 249 . 1 1 19 19 LEU CD1 C 13 25.388 0.045 . 1 . . . . 49 L CD1 . 15778 1 250 . 1 1 19 19 LEU CD2 C 13 21.213 0.103 . 1 . . . . 49 L CD2 . 15778 1 251 . 1 1 19 19 LEU CG C 13 25.527 0.034 . 1 . . . . 49 L CG . 15778 1 252 . 1 1 19 19 LEU N N 15 119.284 0.138 . 1 . . . . 49 L N . 15778 1 253 . 1 1 20 20 LYS H H 1 7.322 0.005 . 1 . . . . 50 K HN . 15778 1 254 . 1 1 20 20 LYS HA H 1 3.893 0.005 . 1 . . . . 50 K HA . 15778 1 255 . 1 1 20 20 LYS HB2 H 1 1.949 0.010 . 2 . . . . 50 K HB1 . 15778 1 256 . 1 1 20 20 LYS HB3 H 1 1.910 0.010 . 2 . . . . 50 K HB2 . 15778 1 257 . 1 1 20 20 LYS HD2 H 1 1.689 0.003 . 2 . . . . 50 K HD# . 15778 1 258 . 1 1 20 20 LYS HD3 H 1 1.689 0.003 . 2 . . . . 50 K HD# . 15778 1 259 . 1 1 20 20 LYS HE2 H 1 2.972 0.004 . 2 . . . . 50 K HE# . 15778 1 260 . 1 1 20 20 LYS HE3 H 1 2.972 0.004 . 2 . . . . 50 K HE# . 15778 1 261 . 1 1 20 20 LYS HG2 H 1 1.551 0.010 . 2 . . . . 50 K HG1 . 15778 1 262 . 1 1 20 20 LYS HG3 H 1 1.450 0.004 . 2 . . . . 50 K HG2 . 15778 1 263 . 1 1 20 20 LYS C C 13 177.980 0.044 . 1 . . . . 50 K C . 15778 1 264 . 1 1 20 20 LYS CA C 13 59.104 0.100 . 1 . . . . 50 K CA . 15778 1 265 . 1 1 20 20 LYS CB C 13 32.348 0.035 . 1 . . . . 50 K CB . 15778 1 266 . 1 1 20 20 LYS CD C 13 29.276 0.000 . 1 . . . . 50 K CD . 15778 1 267 . 1 1 20 20 LYS CE C 13 42.325 0.095 . 1 . . . . 50 K CE . 15778 1 268 . 1 1 20 20 LYS CG C 13 24.995 0.032 . 1 . . . . 50 K CG . 15778 1 269 . 1 1 20 20 LYS N N 15 117.005 0.108 . 1 . . . . 50 K N . 15778 1 270 . 1 1 21 21 LYS H H 1 7.435 0.003 . 1 . . . . 51 K HN . 15778 1 271 . 1 1 21 21 LYS HA H 1 4.080 0.003 . 1 . . . . 51 K HA . 15778 1 272 . 1 1 21 21 LYS HB2 H 1 1.313 0.006 . 2 . . . . 51 K HB# . 15778 1 273 . 1 1 21 21 LYS HB3 H 1 1.313 0.006 . 2 . . . . 51 K HB# . 15778 1 274 . 1 1 21 21 LYS HD2 H 1 1.285 0.005 . 2 . . . . 51 K HD# . 15778 1 275 . 1 1 21 21 LYS HD3 H 1 1.285 0.005 . 2 . . . . 51 K HD# . 15778 1 276 . 1 1 21 21 LYS HE2 H 1 2.843 0.003 . 2 . . . . 51 K HE# . 15778 1 277 . 1 1 21 21 LYS HE3 H 1 2.843 0.003 . 2 . . . . 51 K HE# . 15778 1 278 . 1 1 21 21 LYS HG2 H 1 1.169 0.003 . 2 . . . . 51 K HG# . 15778 1 279 . 1 1 21 21 LYS HG3 H 1 1.169 0.003 . 2 . . . . 51 K HG# . 15778 1 280 . 1 1 21 21 LYS C C 13 178.971 0.025 . 1 . . . . 51 K C . 15778 1 281 . 1 1 21 21 LYS CA C 13 57.418 0.049 . 1 . . . . 51 K CA . 15778 1 282 . 1 1 21 21 LYS CB C 13 32.675 0.031 . 1 . . . . 51 K CB . 15778 1 283 . 1 1 21 21 LYS CD C 13 28.494 0.049 . 1 . . . . 51 K CD . 15778 1 284 . 1 1 21 21 LYS CE C 13 42.198 0.040 . 1 . . . . 51 K CE . 15778 1 285 . 1 1 21 21 LYS CG C 13 24.641 0.076 . 1 . . . . 51 K CG . 15778 1 286 . 1 1 21 21 LYS N N 15 115.946 0.013 . 1 . . . . 51 K N . 15778 1 287 . 1 1 22 22 GLY H H 1 8.290 0.004 . 1 . . . . 52 G HN . 15778 1 288 . 1 1 22 22 GLY HA2 H 1 3.897 0.007 . 2 . . . . 52 G HA1 . 15778 1 289 . 1 1 22 22 GLY HA3 H 1 4.181 0.007 . 2 . . . . 52 G HA2 . 15778 1 290 . 1 1 22 22 GLY C C 13 173.610 0.019 . 1 . . . . 52 G C . 15778 1 291 . 1 1 22 22 GLY CA C 13 45.088 0.069 . 1 . . . . 52 G CA . 15778 1 292 . 1 1 22 22 GLY N N 15 105.432 0.104 . 1 . . . . 52 G N . 15778 1 293 . 1 1 23 23 THR H H 1 7.148 0.004 . 1 . . . . 53 T HN . 15778 1 294 . 1 1 23 23 THR HA H 1 4.838 0.008 . 1 . . . . 53 T HA . 15778 1 295 . 1 1 23 23 THR HB H 1 4.328 0.003 . 1 . . . . 53 T HB . 15778 1 296 . 1 1 23 23 THR HG1 H 1 3.620 0.002 . 1 . . . . 53 T HG1 . 15778 1 297 . 1 1 23 23 THR HG21 H 1 0.241 0.003 . 1 . . . . 53 T HG2# . 15778 1 298 . 1 1 23 23 THR HG22 H 1 0.241 0.003 . 1 . . . . 53 T HG2# . 15778 1 299 . 1 1 23 23 THR HG23 H 1 0.241 0.003 . 1 . . . . 53 T HG2# . 15778 1 300 . 1 1 23 23 THR C C 13 174.444 0.005 . 1 . . . . 53 T C . 15778 1 301 . 1 1 23 23 THR CA C 13 59.766 0.106 . 1 . . . . 53 T CA . 15778 1 302 . 1 1 23 23 THR CB C 13 72.471 0.075 . 1 . . . . 53 T CB . 15778 1 303 . 1 1 23 23 THR CG2 C 13 22.949 0.045 . 1 . . . . 53 T CG2 . 15778 1 304 . 1 1 23 23 THR N N 15 107.608 0.031 . 1 . . . . 53 T N . 15778 1 305 . 1 1 24 24 LYS H H 1 8.414 0.003 . 1 . . . . 54 K HN . 15778 1 306 . 1 1 24 24 LYS HA H 1 4.355 0.003 . 1 . . . . 54 K HA . 15778 1 307 . 1 1 24 24 LYS HB2 H 1 1.885 0.001 . 2 . . . . 54 K HB1 . 15778 1 308 . 1 1 24 24 LYS HB3 H 1 1.849 0.002 . 2 . . . . 54 K HB2 . 15778 1 309 . 1 1 24 24 LYS HD2 H 1 1.709 0.004 . 2 . . . . 54 K HD# . 15778 1 310 . 1 1 24 24 LYS HD3 H 1 1.709 0.004 . 2 . . . . 54 K HD# . 15778 1 311 . 1 1 24 24 LYS HE2 H 1 3.029 0.004 . 2 . . . . 54 K HE# . 15778 1 312 . 1 1 24 24 LYS HE3 H 1 3.029 0.004 . 2 . . . . 54 K HE# . 15778 1 313 . 1 1 24 24 LYS HG2 H 1 1.571 0.001 . 2 . . . . 54 K HG1 . 15778 1 314 . 1 1 24 24 LYS HG3 H 1 1.517 0.003 . 2 . . . . 54 K HG2 . 15778 1 315 . 1 1 24 24 LYS C C 13 177.632 0.007 . 1 . . . . 54 K C . 15778 1 316 . 1 1 24 24 LYS CA C 13 57.393 0.030 . 1 . . . . 54 K CA . 15778 1 317 . 1 1 24 24 LYS CB C 13 32.806 0.027 . 1 . . . . 54 K CB . 15778 1 318 . 1 1 24 24 LYS CD C 13 28.859 0.115 . 1 . . . . 54 K CD . 15778 1 319 . 1 1 24 24 LYS CE C 13 42.450 0.000 . 1 . . . . 54 K CE . 15778 1 320 . 1 1 24 24 LYS CG C 13 24.918 0.064 . 1 . . . . 54 K CG . 15778 1 321 . 1 1 24 24 LYS N N 15 118.924 0.101 . 1 . . . . 54 K N . 15778 1 322 . 1 1 25 25 ASN H H 1 7.823 0.003 . 1 . . . . 55 N HN . 15778 1 323 . 1 1 25 25 ASN HA H 1 4.992 0.004 . 1 . . . . 55 N HA . 15778 1 324 . 1 1 25 25 ASN HB2 H 1 2.888 0.003 . 2 . . . . 55 N HB1 . 15778 1 325 . 1 1 25 25 ASN HB3 H 1 2.651 0.002 . 2 . . . . 55 N HB2 . 15778 1 326 . 1 1 25 25 ASN HD21 H 1 7.535 0.004 . 2 . . . . 55 N HD21 . 15778 1 327 . 1 1 25 25 ASN HD22 H 1 6.831 0.004 . 2 . . . . 55 N HD22 . 15778 1 328 . 1 1 25 25 ASN C C 13 174.882 0.055 . 1 . . . . 55 N C . 15778 1 329 . 1 1 25 25 ASN CA C 13 51.540 0.019 . 1 . . . . 55 N CA . 15778 1 330 . 1 1 25 25 ASN CB C 13 38.209 0.010 . 1 . . . . 55 N CB . 15778 1 331 . 1 1 25 25 ASN CG C 13 177.634 0.000 . 1 . . . . 55 N CG . 15778 1 332 . 1 1 25 25 ASN N N 15 116.576 0.003 . 1 . . . . 55 N N . 15778 1 333 . 1 1 25 25 ASN ND2 N 15 110.263 0.114 . 1 . . . . 55 N ND2 . 15778 1 334 . 1 1 26 26 SER H H 1 8.557 0.007 . 1 . . . . 56 S HN . 15778 1 335 . 1 1 26 26 SER HA H 1 4.145 0.003 . 1 . . . . 56 S HA . 15778 1 336 . 1 1 26 26 SER HB2 H 1 3.780 0.005 . 2 . . . . 56 S HB1 . 15778 1 337 . 1 1 26 26 SER HB3 H 1 3.726 0.013 . 2 . . . . 56 S HB2 . 15778 1 338 . 1 1 26 26 SER C C 13 176.886 0.038 . 1 . . . . 56 S C . 15778 1 339 . 1 1 26 26 SER CA C 13 61.051 0.117 . 1 . . . . 56 S CA . 15778 1 340 . 1 1 26 26 SER CB C 13 62.398 0.093 . 1 . . . . 56 S CB . 15778 1 341 . 1 1 26 26 SER N N 15 118.968 0.145 . 1 . . . . 56 S N . 15778 1 342 . 1 1 27 27 ALA H H 1 8.133 0.003 . 1 . . . . 57 A HN . 15778 1 343 . 1 1 27 27 ALA HA H 1 4.277 0.004 . 1 . . . . 57 A HA . 15778 1 344 . 1 1 27 27 ALA HB1 H 1 1.490 0.004 . 1 . . . . 57 A HB# . 15778 1 345 . 1 1 27 27 ALA HB2 H 1 1.490 0.004 . 1 . . . . 57 A HB# . 15778 1 346 . 1 1 27 27 ALA HB3 H 1 1.490 0.004 . 1 . . . . 57 A HB# . 15778 1 347 . 1 1 27 27 ALA C C 13 177.779 0.001 . 1 . . . . 57 A C . 15778 1 348 . 1 1 27 27 ALA CA C 13 54.020 0.053 . 1 . . . . 57 A CA . 15778 1 349 . 1 1 27 27 ALA CB C 13 18.258 0.030 . 1 . . . . 57 A CB . 15778 1 350 . 1 1 27 27 ALA N N 15 125.334 0.084 . 1 . . . . 57 A N . 15778 1 351 . 1 1 28 28 GLN H H 1 7.113 0.003 . 1 . . . . 58 Q HN . 15778 1 352 . 1 1 28 28 GLN HA H 1 4.262 0.006 . 1 . . . . 58 Q HA . 15778 1 353 . 1 1 28 28 GLN HB2 H 1 2.090 0.004 . 2 . . . . 58 Q HB1 . 15778 1 354 . 1 1 28 28 GLN HB3 H 1 1.645 0.008 . 2 . . . . 58 Q HB2 . 15778 1 355 . 1 1 28 28 GLN HE21 H 1 7.163 0.004 . 2 . . . . 58 Q HE21 . 15778 1 356 . 1 1 28 28 GLN HE22 H 1 6.748 0.003 . 2 . . . . 58 Q HE22 . 15778 1 357 . 1 1 28 28 GLN HG2 H 1 2.296 0.004 . 2 . . . . 58 Q HG1 . 15778 1 358 . 1 1 28 28 GLN HG3 H 1 0.956 0.008 . 2 . . . . 58 Q HG2 . 15778 1 359 . 1 1 28 28 GLN C C 13 174.984 0.002 . 1 . . . . 58 Q C . 15778 1 360 . 1 1 28 28 GLN CA C 13 56.272 0.066 . 1 . . . . 58 Q CA . 15778 1 361 . 1 1 28 28 GLN CB C 13 28.627 0.009 . 1 . . . . 58 Q CB . 15778 1 362 . 1 1 28 28 GLN CD C 13 179.597 0.004 . 1 . . . . 58 Q CD . 15778 1 363 . 1 1 28 28 GLN CG C 13 32.100 0.050 . 1 . . . . 58 Q CG . 15778 1 364 . 1 1 28 28 GLN N N 15 112.472 0.076 . 1 . . . . 58 Q N . 15778 1 365 . 1 1 28 28 GLN NE2 N 15 112.434 0.037 . 1 . . . . 58 Q NE2 . 15778 1 366 . 1 1 29 29 PHE H H 1 7.361 0.009 . 1 . . . . 59 F HN . 15778 1 367 . 1 1 29 29 PHE HA H 1 4.622 0.005 . 1 . . . . 59 F HA . 15778 1 368 . 1 1 29 29 PHE HB2 H 1 2.992 0.004 . 2 . . . . 59 F HB1 . 15778 1 369 . 1 1 29 29 PHE HB3 H 1 2.808 0.005 . 2 . . . . 59 F HB2 . 15778 1 370 . 1 1 29 29 PHE HD1 H 1 7.153 0.004 . 3 . . . . 59 F HD# . 15778 1 371 . 1 1 29 29 PHE HD2 H 1 7.153 0.004 . 3 . . . . 59 F HD# . 15778 1 372 . 1 1 29 29 PHE HE1 H 1 7.212 0.006 . 3 . . . . 59 F HE# . 15778 1 373 . 1 1 29 29 PHE HE2 H 1 7.212 0.006 . 3 . . . . 59 F HE# . 15778 1 374 . 1 1 29 29 PHE HZ H 1 6.989 0.007 . 1 . . . . 59 F HZ . 15778 1 375 . 1 1 29 29 PHE C C 13 173.987 0.014 . 1 . . . . 59 F C . 15778 1 376 . 1 1 29 29 PHE CA C 13 59.534 0.050 . 1 . . . . 59 F CA . 15778 1 377 . 1 1 29 29 PHE CB C 13 38.939 0.042 . 1 . . . . 59 F CB . 15778 1 378 . 1 1 29 29 PHE CD1 C 13 131.9 0.1 . 1 . . . . 59 F CD1 . 15778 1 379 . 1 1 29 29 PHE CE1 C 13 131.9 0.1 . 1 . . . . 59 F CE1 . 15778 1 380 . 1 1 29 29 PHE CZ C 13 129.628 0.1 . 1 . . . . 59 F CZ . 15778 1 381 . 1 1 29 29 PHE N N 15 118.258 0.078 . 1 . . . . 59 F N . 15778 1 382 . 1 1 30 30 GLU H H 1 9.228 0.003 . 1 . . . . 60 E HN . 15778 1 383 . 1 1 30 30 GLU HA H 1 4.479 0.005 . 1 . . . . 60 E HA . 15778 1 384 . 1 1 30 30 GLU HB2 H 1 2.033 0.003 . 2 . . . . 60 E HB# . 15778 1 385 . 1 1 30 30 GLU HB3 H 1 2.033 0.003 . 2 . . . . 60 E HB# . 15778 1 386 . 1 1 30 30 GLU HG2 H 1 2.466 0.004 . 2 . . . . 60 E HG1 . 15778 1 387 . 1 1 30 30 GLU HG3 H 1 2.284 0.003 . 2 . . . . 60 E HG2 . 15778 1 388 . 1 1 30 30 GLU C C 13 176.282 0.022 . 1 . . . . 60 E C . 15778 1 389 . 1 1 30 30 GLU CA C 13 57.063 0.042 . 1 . . . . 60 E CA . 15778 1 390 . 1 1 30 30 GLU CB C 13 33.512 0.017 . 1 . . . . 60 E CB . 15778 1 391 . 1 1 30 30 GLU CG C 13 36.689 0.040 . 1 . . . . 60 E CG . 15778 1 392 . 1 1 30 30 GLU N N 15 125.247 0.003 . 1 . . . . 60 E N . 15778 1 393 . 1 1 31 31 LYS H H 1 7.998 0.004 . 1 . . . . 61 K HN . 15778 1 394 . 1 1 31 31 LYS HA H 1 5.074 0.007 . 1 . . . . 61 K HA . 15778 1 395 . 1 1 31 31 LYS HB2 H 1 1.262 0.006 . 2 . . . . 61 K HB1 . 15778 1 396 . 1 1 31 31 LYS HB3 H 1 1.099 0.005 . 2 . . . . 61 K HB2 . 15778 1 397 . 1 1 31 31 LYS HD2 H 1 0.992 0.006 . 2 . . . . 61 K HD1 . 15778 1 398 . 1 1 31 31 LYS HD3 H 1 0.880 0.005 . 2 . . . . 61 K HD2 . 15778 1 399 . 1 1 31 31 LYS HE2 H 1 2.259 0.004 . 2 . . . . 61 K HE1 . 15778 1 400 . 1 1 31 31 LYS HE3 H 1 2.088 0.008 . 2 . . . . 61 K HE2 . 15778 1 401 . 1 1 31 31 LYS HG2 H 1 1.139 0.007 . 2 . . . . 61 K HG1 . 15778 1 402 . 1 1 31 31 LYS HG3 H 1 0.739 0.004 . 2 . . . . 61 K HG2 . 15778 1 403 . 1 1 31 31 LYS C C 13 172.325 0.016 . 1 . . . . 61 K C . 15778 1 404 . 1 1 31 31 LYS CA C 13 54.881 0.022 . 1 . . . . 61 K CA . 15778 1 405 . 1 1 31 31 LYS CB C 13 35.683 0.022 . 1 . . . . 61 K CB . 15778 1 406 . 1 1 31 31 LYS CD C 13 30.049 0.110 . 1 . . . . 61 K CD . 15778 1 407 . 1 1 31 31 LYS CE C 13 41.443 0.075 . 1 . . . . 61 K CE . 15778 1 408 . 1 1 31 31 LYS CG C 13 23.363 0.036 . 1 . . . . 61 K CG . 15778 1 409 . 1 1 31 31 LYS N N 15 113.709 0.028 . 1 . . . . 61 K N . 15778 1 410 . 1 1 32 32 MET H H 1 9.051 0.006 . 1 . . . . 62 M HN . 15778 1 411 . 1 1 32 32 MET HA H 1 5.630 0.004 . 1 . . . . 62 M HA . 15778 1 412 . 1 1 32 32 MET HB2 H 1 1.242 0.004 . 2 . . . . 62 M HB1 . 15778 1 413 . 1 1 32 32 MET HB3 H 1 0.859 0.005 . 2 . . . . 62 M HB2 . 15778 1 414 . 1 1 32 32 MET HE1 H 1 2.000 0.004 . 1 . . . . 62 M HE# . 15778 1 415 . 1 1 32 32 MET HE2 H 1 2.000 0.004 . 1 . . . . 62 M HE# . 15778 1 416 . 1 1 32 32 MET HE3 H 1 2.000 0.004 . 1 . . . . 62 M HE# . 15778 1 417 . 1 1 32 32 MET HG2 H 1 2.419 0.006 . 2 . . . . 62 M HG1 . 15778 1 418 . 1 1 32 32 MET HG3 H 1 2.102 0.006 . 2 . . . . 62 M HG2 . 15778 1 419 . 1 1 32 32 MET C C 13 172.898 0.013 . 1 . . . . 62 M C . 15778 1 420 . 1 1 32 32 MET CA C 13 53.043 0.005 . 1 . . . . 62 M CA . 15778 1 421 . 1 1 32 32 MET CB C 13 35.214 0.059 . 1 . . . . 62 M CB . 15778 1 422 . 1 1 32 32 MET CE C 13 19.540 0.044 . 1 . . . . 62 M CE . 15778 1 423 . 1 1 32 32 MET CG C 13 31.968 0.034 . 1 . . . . 62 M CG . 15778 1 424 . 1 1 32 32 MET N N 15 118.635 0.132 . 1 . . . . 62 M N . 15778 1 425 . 1 1 33 33 VAL H H 1 9.186 0.003 . 1 . . . . 63 V HN . 15778 1 426 . 1 1 33 33 VAL HA H 1 4.700 0.004 . 1 . . . . 63 V HA . 15778 1 427 . 1 1 33 33 VAL HB H 1 1.776 0.004 . 1 . . . . 63 V HB . 15778 1 428 . 1 1 33 33 VAL HG11 H 1 0.756 0.003 . 2 . . . . 63 V HG1# . 15778 1 429 . 1 1 33 33 VAL HG12 H 1 0.756 0.003 . 2 . . . . 63 V HG1# . 15778 1 430 . 1 1 33 33 VAL HG13 H 1 0.756 0.003 . 2 . . . . 63 V HG1# . 15778 1 431 . 1 1 33 33 VAL HG21 H 1 0.249 0.004 . 2 . . . . 63 V HG2# . 15778 1 432 . 1 1 33 33 VAL HG22 H 1 0.249 0.004 . 2 . . . . 63 V HG2# . 15778 1 433 . 1 1 33 33 VAL HG23 H 1 0.249 0.004 . 2 . . . . 63 V HG2# . 15778 1 434 . 1 1 33 33 VAL C C 13 174.133 0.006 . 1 . . . . 63 V C . 15778 1 435 . 1 1 33 33 VAL CA C 13 61.351 0.065 . 1 . . . . 63 V CA . 15778 1 436 . 1 1 33 33 VAL CB C 13 34.651 0.049 . 1 . . . . 63 V CB . 15778 1 437 . 1 1 33 33 VAL CG1 C 13 21.440 0.027 . 2 . . . . 63 V CG1 . 15778 1 438 . 1 1 33 33 VAL CG2 C 13 20.450 0.033 . 2 . . . . 63 V CG2 . 15778 1 439 . 1 1 33 33 VAL N N 15 122.441 0.082 . 1 . . . . 63 V N . 15778 1 440 . 1 1 34 34 ILE H H 1 9.244 0.005 . 1 . . . . 64 I HN . 15778 1 441 . 1 1 34 34 ILE HA H 1 4.302 0.005 . 1 . . . . 64 I HA . 15778 1 442 . 1 1 34 34 ILE HB H 1 1.898 0.004 . 1 . . . . 64 I HB . 15778 1 443 . 1 1 34 34 ILE HD11 H 1 0.619 0.004 . 1 . . . . 64 I HD1# . 15778 1 444 . 1 1 34 34 ILE HD12 H 1 0.619 0.004 . 1 . . . . 64 I HD1# . 15778 1 445 . 1 1 34 34 ILE HD13 H 1 0.619 0.004 . 1 . . . . 64 I HD1# . 15778 1 446 . 1 1 34 34 ILE HG12 H 1 1.440 0.004 . 2 . . . . 64 I HG11 . 15778 1 447 . 1 1 34 34 ILE HG13 H 1 1.109 0.003 . 2 . . . . 64 I HG12 . 15778 1 448 . 1 1 34 34 ILE HG21 H 1 0.681 0.003 . 1 . . . . 64 I HG2# . 15778 1 449 . 1 1 34 34 ILE HG22 H 1 0.681 0.003 . 1 . . . . 64 I HG2# . 15778 1 450 . 1 1 34 34 ILE HG23 H 1 0.681 0.003 . 1 . . . . 64 I HG2# . 15778 1 451 . 1 1 34 34 ILE C C 13 174.924 0.020 . 1 . . . . 64 I C . 15778 1 452 . 1 1 34 34 ILE CA C 13 60.422 0.078 . 1 . . . . 64 I CA . 15778 1 453 . 1 1 34 34 ILE CB C 13 41.255 0.027 . 1 . . . . 64 I CB . 15778 1 454 . 1 1 34 34 ILE CD1 C 13 14.568 0.050 . 1 . . . . 64 I CD1 . 15778 1 455 . 1 1 34 34 ILE CG1 C 13 27.106 0.019 . 1 . . . . 64 I CG1 . 15778 1 456 . 1 1 34 34 ILE CG2 C 13 17.605 0.067 . 1 . . . . 64 I CG2 . 15778 1 457 . 1 1 34 34 ILE N N 15 127.876 0.056 . 1 . . . . 64 I N . 15778 1 458 . 1 1 35 35 LEU H H 1 9.117 0.006 . 1 . . . . 65 L HN . 15778 1 459 . 1 1 35 35 LEU HA H 1 5.531 0.005 . 1 . . . . 65 L HA . 15778 1 460 . 1 1 35 35 LEU HB2 H 1 2.164 0.004 . 2 . . . . 65 L HB1 . 15778 1 461 . 1 1 35 35 LEU HB3 H 1 1.682 0.005 . 2 . . . . 65 L HB2 . 15778 1 462 . 1 1 35 35 LEU HD11 H 1 1.138 0.004 . 1 . . . . 65 L HD1# . 15778 1 463 . 1 1 35 35 LEU HD12 H 1 1.138 0.004 . 1 . . . . 65 L HD1# . 15778 1 464 . 1 1 35 35 LEU HD13 H 1 1.138 0.004 . 1 . . . . 65 L HD1# . 15778 1 465 . 1 1 35 35 LEU HD21 H 1 0.955 0.004 . 1 . . . . 65 L HD2# . 15778 1 466 . 1 1 35 35 LEU HD22 H 1 0.955 0.004 . 1 . . . . 65 L HD2# . 15778 1 467 . 1 1 35 35 LEU HD23 H 1 0.955 0.004 . 1 . . . . 65 L HD2# . 15778 1 468 . 1 1 35 35 LEU HG H 1 1.864 0.005 . 1 . . . . 65 L HG . 15778 1 469 . 1 1 35 35 LEU C C 13 178.538 0.059 . 1 . . . . 65 L C . 15778 1 470 . 1 1 35 35 LEU CA C 13 53.047 0.023 . 1 . . . . 65 L CA . 15778 1 471 . 1 1 35 35 LEU CB C 13 43.797 0.026 . 1 . . . . 65 L CB . 15778 1 472 . 1 1 35 35 LEU CD1 C 13 26.883 0.056 . 1 . . . . 65 L CD1 . 15778 1 473 . 1 1 35 35 LEU CD2 C 13 24.821 0.057 . 1 . . . . 65 L CD2 . 15778 1 474 . 1 1 35 35 LEU CG C 13 27.946 0.050 . 1 . . . . 65 L CG . 15778 1 475 . 1 1 35 35 LEU N N 15 125.572 0.001 . 1 . . . . 65 L N . 15778 1 476 . 1 1 36 36 THR H H 1 8.634 0.003 . 1 . . . . 66 T HN . 15778 1 477 . 1 1 36 36 THR HA H 1 5.212 0.004 . 1 . . . . 66 T HA . 15778 1 478 . 1 1 36 36 THR HB H 1 4.155 0.003 . 1 . . . . 66 T HB . 15778 1 479 . 1 1 36 36 THR HG21 H 1 1.043 0.004 . 1 . . . . 66 T HG2# . 15778 1 480 . 1 1 36 36 THR HG22 H 1 1.043 0.004 . 1 . . . . 66 T HG2# . 15778 1 481 . 1 1 36 36 THR HG23 H 1 1.043 0.004 . 1 . . . . 66 T HG2# . 15778 1 482 . 1 1 36 36 THR C C 13 174.918 0.013 . 1 . . . . 66 T C . 15778 1 483 . 1 1 36 36 THR CA C 13 59.374 0.052 . 1 . . . . 66 T CA . 15778 1 484 . 1 1 36 36 THR CB C 13 72.100 0.028 . 1 . . . . 66 T CB . 15778 1 485 . 1 1 36 36 THR CG2 C 13 20.842 0.051 . 1 . . . . 66 T CG2 . 15778 1 486 . 1 1 36 36 THR N N 15 112.840 0.122 . 1 . . . . 66 T N . 15778 1 487 . 1 1 37 37 GLU H H 1 8.580 0.002 . 1 . . . . 67 E HN . 15778 1 488 . 1 1 37 37 GLU HA H 1 4.469 0.006 . 1 . . . . 67 E HA . 15778 1 489 . 1 1 37 37 GLU HB2 H 1 2.019 0.003 . 2 . . . . 67 E HB# . 15778 1 490 . 1 1 37 37 GLU HB3 H 1 2.019 0.003 . 2 . . . . 67 E HB# . 15778 1 491 . 1 1 37 37 GLU HG2 H 1 2.649 0.005 . 2 . . . . 67 E HG1 . 15778 1 492 . 1 1 37 37 GLU HG3 H 1 2.568 0.007 . 2 . . . . 67 E HG2 . 15778 1 493 . 1 1 37 37 GLU C C 13 177.333 0.019 . 1 . . . . 67 E C . 15778 1 494 . 1 1 37 37 GLU CA C 13 57.348 0.102 . 1 . . . . 67 E CA . 15778 1 495 . 1 1 37 37 GLU CB C 13 31.357 0.077 . 1 . . . . 67 E CB . 15778 1 496 . 1 1 37 37 GLU CG C 13 37.372 0.001 . 1 . . . . 67 E CG . 15778 1 497 . 1 1 37 37 GLU N N 15 118.675 0.058 . 1 . . . . 67 E N . 15778 1 498 . 1 1 38 38 ASN H H 1 8.580 0.003 . 1 . . . . 68 N HN . 15778 1 499 . 1 1 38 38 ASN HA H 1 3.768 0.006 . 1 . . . . 68 N HA . 15778 1 500 . 1 1 38 38 ASN HB2 H 1 3.191 0.004 . 2 . . . . 68 N HB1 . 15778 1 501 . 1 1 38 38 ASN HB3 H 1 2.838 0.005 . 2 . . . . 68 N HB2 . 15778 1 502 . 1 1 38 38 ASN HD21 H 1 7.840 0.006 . 2 . . . . 68 N HD21 . 15778 1 503 . 1 1 38 38 ASN HD22 H 1 7.150 0.003 . 2 . . . . 68 N HD22 . 15778 1 504 . 1 1 38 38 ASN C C 13 172.921 0.036 . 1 . . . . 68 N C . 15778 1 505 . 1 1 38 38 ASN CA C 13 54.686 0.072 . 1 . . . . 68 N CA . 15778 1 506 . 1 1 38 38 ASN CB C 13 36.511 0.055 . 1 . . . . 68 N CB . 15778 1 507 . 1 1 38 38 ASN CG C 13 178.146 0.000 . 1 . . . . 68 N CG . 15778 1 508 . 1 1 38 38 ASN N N 15 114.341 0.016 . 1 . . . . 68 N N . 15778 1 509 . 1 1 38 38 ASN ND2 N 15 116.070 0.139 . 1 . . . . 68 N ND2 . 15778 1 510 . 1 1 39 39 LYS H H 1 7.891 0.005 . 1 . . . . 69 K HN . 15778 1 511 . 1 1 39 39 LYS HA H 1 3.936 0.005 . 1 . . . . 69 K HA . 15778 1 512 . 1 1 39 39 LYS HB2 H 1 1.933 0.005 . 2 . . . . 69 K HB1 . 15778 1 513 . 1 1 39 39 LYS HB3 H 1 1.889 0.007 . 2 . . . . 69 K HB2 . 15778 1 514 . 1 1 39 39 LYS HD2 H 1 1.533 0.003 . 2 . . . . 69 K HD# . 15778 1 515 . 1 1 39 39 LYS HD3 H 1 1.533 0.003 . 2 . . . . 69 K HD# . 15778 1 516 . 1 1 39 39 LYS HE2 H 1 2.834 0.004 . 2 . . . . 69 K HE# . 15778 1 517 . 1 1 39 39 LYS HE3 H 1 2.834 0.004 . 2 . . . . 69 K HE# . 15778 1 518 . 1 1 39 39 LYS HG2 H 1 1.047 0.006 . 2 . . . . 69 K HG1 . 15778 1 519 . 1 1 39 39 LYS HG3 H 1 0.958 0.006 . 2 . . . . 69 K HG2 . 15778 1 520 . 1 1 39 39 LYS C C 13 177.032 0.029 . 1 . . . . 69 K C . 15778 1 521 . 1 1 39 39 LYS CA C 13 56.758 0.083 . 1 . . . . 69 K CA . 15778 1 522 . 1 1 39 39 LYS CB C 13 28.099 0.005 . 1 . . . . 69 K CB . 15778 1 523 . 1 1 39 39 LYS CD C 13 28.700 0.123 . 1 . . . . 69 K CD . 15778 1 524 . 1 1 39 39 LYS CE C 13 41.870 0.076 . 1 . . . . 69 K CE . 15778 1 525 . 1 1 39 39 LYS CG C 13 24.779 0.095 . 1 . . . . 69 K CG . 15778 1 526 . 1 1 39 39 LYS N N 15 107.932 0.033 . 1 . . . . 69 K N . 15778 1 527 . 1 1 40 40 GLY H H 1 6.998 0.002 . 1 . . . . 70 G HN . 15778 1 528 . 1 1 40 40 GLY HA2 H 1 4.362 0.008 . 2 . . . . 70 G HA1 . 15778 1 529 . 1 1 40 40 GLY HA3 H 1 3.875 0.008 . 2 . . . . 70 G HA2 . 15778 1 530 . 1 1 40 40 GLY C C 13 173.763 0.033 . 1 . . . . 70 G C . 15778 1 531 . 1 1 40 40 GLY CA C 13 46.628 0.046 . 1 . . . . 70 G CA . 15778 1 532 . 1 1 40 40 GLY N N 15 107.011 0.076 . 1 . . . . 70 G N . 15778 1 533 . 1 1 41 41 TYR H H 1 7.679 0.002 . 1 . . . . 71 Y HN . 15778 1 534 . 1 1 41 41 TYR HA H 1 5.097 0.004 . 1 . . . . 71 Y HA . 15778 1 535 . 1 1 41 41 TYR HB2 H 1 2.959 0.004 . 2 . . . . 71 Y HB1 . 15778 1 536 . 1 1 41 41 TYR HB3 H 1 2.573 0.004 . 2 . . . . 71 Y HB2 . 15778 1 537 . 1 1 41 41 TYR HD1 H 1 6.893 0.004 . 3 . . . . 71 Y HD# . 15778 1 538 . 1 1 41 41 TYR HD2 H 1 6.893 0.004 . 3 . . . . 71 Y HD# . 15778 1 539 . 1 1 41 41 TYR HE1 H 1 6.600 0.005 . 3 . . . . 71 Y HE# . 15778 1 540 . 1 1 41 41 TYR HE2 H 1 6.600 0.005 . 3 . . . . 71 Y HE# . 15778 1 541 . 1 1 41 41 TYR C C 13 174.452 0.014 . 1 . . . . 71 Y C . 15778 1 542 . 1 1 41 41 TYR CA C 13 57.730 0.046 . 1 . . . . 71 Y CA . 15778 1 543 . 1 1 41 41 TYR CB C 13 40.474 0.086 . 1 . . . . 71 Y CB . 15778 1 544 . 1 1 41 41 TYR CD1 C 13 133.102 0.1 . 1 . . . . 71 Y CD1 . 15778 1 545 . 1 1 41 41 TYR CE1 C 13 118.199 0.1 . 1 . . . . 71 Y CE1 . 15778 1 546 . 1 1 41 41 TYR N N 15 129.822 0.074 . 1 . . . . 71 Y N . 15778 1 547 . 1 1 42 42 TYR H H 1 9.101 0.004 . 1 . . . . 72 Y HN . 15778 1 548 . 1 1 42 42 TYR HA H 1 4.875 0.004 . 1 . . . . 72 Y HA . 15778 1 549 . 1 1 42 42 TYR HB2 H 1 2.870 0.003 . 2 . . . . 72 Y HB1 . 15778 1 550 . 1 1 42 42 TYR HB3 H 1 2.691 0.003 . 2 . . . . 72 Y HB2 . 15778 1 551 . 1 1 42 42 TYR HD1 H 1 7.010 0.005 . 3 . . . . 72 Y HD# . 15778 1 552 . 1 1 42 42 TYR HD2 H 1 7.010 0.005 . 3 . . . . 72 Y HD# . 15778 1 553 . 1 1 42 42 TYR HE1 H 1 6.804 0.007 . 3 . . . . 72 Y HE# . 15778 1 554 . 1 1 42 42 TYR HE2 H 1 6.804 0.007 . 3 . . . . 72 Y HE# . 15778 1 555 . 1 1 42 42 TYR C C 13 174.448 0.010 . 1 . . . . 72 Y C . 15778 1 556 . 1 1 42 42 TYR CA C 13 56.114 0.068 . 1 . . . . 72 Y CA . 15778 1 557 . 1 1 42 42 TYR CB C 13 41.115 0.010 . 1 . . . . 72 Y CB . 15778 1 558 . 1 1 42 42 TYR CD1 C 13 133.843 0.1 . 1 . . . . 72 Y CD1 . 15778 1 559 . 1 1 42 42 TYR CE1 C 13 118.059 0.1 . 1 . . . . 72 Y CE1 . 15778 1 560 . 1 1 42 42 TYR N N 15 126.527 0.008 . 1 . . . . 72 Y N . 15778 1 561 . 1 1 43 43 THR H H 1 9.022 0.003 . 1 . . . . 73 T HN . 15778 1 562 . 1 1 43 43 THR HA H 1 4.876 0.004 . 1 . . . . 73 T HA . 15778 1 563 . 1 1 43 43 THR HB H 1 4.027 0.004 . 1 . . . . 73 T HB . 15778 1 564 . 1 1 43 43 THR HG21 H 1 0.928 0.002 . 1 . . . . 73 T HG2# . 15778 1 565 . 1 1 43 43 THR HG22 H 1 0.928 0.002 . 1 . . . . 73 T HG2# . 15778 1 566 . 1 1 43 43 THR HG23 H 1 0.928 0.002 . 1 . . . . 73 T HG2# . 15778 1 567 . 1 1 43 43 THR C C 13 174.791 0.042 . 1 . . . . 73 T C . 15778 1 568 . 1 1 43 43 THR CA C 13 62.821 0.111 . 1 . . . . 73 T CA . 15778 1 569 . 1 1 43 43 THR CB C 13 68.769 0.012 . 1 . . . . 73 T CB . 15778 1 570 . 1 1 43 43 THR CG2 C 13 21.210 0.023 . 1 . . . . 73 T CG2 . 15778 1 571 . 1 1 43 43 THR N N 15 120.810 0.059 . 1 . . . . 73 T N . 15778 1 572 . 1 1 44 44 VAL H H 1 9.233 0.004 . 1 . . . . 74 V HN . 15778 1 573 . 1 1 44 44 VAL HA H 1 4.427 0.005 . 1 . . . . 74 V HA . 15778 1 574 . 1 1 44 44 VAL HB H 1 1.838 0.004 . 1 . . . . 74 V HB . 15778 1 575 . 1 1 44 44 VAL HG11 H 1 0.973 0.004 . 2 . . . . 74 V HG1# . 15778 1 576 . 1 1 44 44 VAL HG12 H 1 0.973 0.004 . 2 . . . . 74 V HG1# . 15778 1 577 . 1 1 44 44 VAL HG13 H 1 0.973 0.004 . 2 . . . . 74 V HG1# . 15778 1 578 . 1 1 44 44 VAL HG21 H 1 0.756 0.004 . 2 . . . . 74 V HG2# . 15778 1 579 . 1 1 44 44 VAL HG22 H 1 0.756 0.004 . 2 . . . . 74 V HG2# . 15778 1 580 . 1 1 44 44 VAL HG23 H 1 0.756 0.004 . 2 . . . . 74 V HG2# . 15778 1 581 . 1 1 44 44 VAL C C 13 175.094 0.032 . 1 . . . . 74 V C . 15778 1 582 . 1 1 44 44 VAL CA C 13 61.457 0.079 . 1 . . . . 74 V CA . 15778 1 583 . 1 1 44 44 VAL CB C 13 35.669 0.039 . 1 . . . . 74 V CB . 15778 1 584 . 1 1 44 44 VAL CG1 C 13 21.429 0.028 . 2 . . . . 74 V CG1 . 15778 1 585 . 1 1 44 44 VAL CG2 C 13 20.300 0.039 . 2 . . . . 74 V CG2 . 15778 1 586 . 1 1 44 44 VAL N N 15 129.156 0.051 . 1 . . . . 74 V N . 15778 1 587 . 1 1 45 45 TYR H H 1 9.384 0.003 . 1 . . . . 75 Y HN . 15778 1 588 . 1 1 45 45 TYR HA H 1 4.528 0.005 . 1 . . . . 75 Y HA . 15778 1 589 . 1 1 45 45 TYR HB2 H 1 3.349 0.005 . 2 . . . . 75 Y HB1 . 15778 1 590 . 1 1 45 45 TYR HB3 H 1 3.057 0.006 . 2 . . . . 75 Y HB2 . 15778 1 591 . 1 1 45 45 TYR HD1 H 1 7.289 0.004 . 3 . . . . 75 Y HD# . 15778 1 592 . 1 1 45 45 TYR HD2 H 1 7.289 0.004 . 3 . . . . 75 Y HD# . 15778 1 593 . 1 1 45 45 TYR HE1 H 1 6.788 0.004 . 3 . . . . 75 Y HE# . 15778 1 594 . 1 1 45 45 TYR HE2 H 1 6.788 0.004 . 3 . . . . 75 Y HE# . 15778 1 595 . 1 1 45 45 TYR C C 13 176.497 0.038 . 1 . . . . 75 Y C . 15778 1 596 . 1 1 45 45 TYR CA C 13 59.843 0.047 . 1 . . . . 75 Y CA . 15778 1 597 . 1 1 45 45 TYR CB C 13 38.245 0.016 . 1 . . . . 75 Y CB . 15778 1 598 . 1 1 45 45 TYR CD1 C 13 133.008 0.1 . 1 . . . . 75 Y CD1 . 15778 1 599 . 1 1 45 45 TYR CE1 C 13 118.147 0.1 . 1 . . . . 75 Y CE1 . 15778 1 600 . 1 1 45 45 TYR N N 15 128.465 0.001 . 1 . . . . 75 Y N . 15778 1 601 . 1 1 46 46 LEU H H 1 8.524 0.002 . 1 . . . . 76 L HN . 15778 1 602 . 1 1 46 46 LEU HA H 1 4.528 0.005 . 1 . . . . 76 L HA . 15778 1 603 . 1 1 46 46 LEU HB2 H 1 1.698 0.004 . 2 . . . . 76 L HB1 . 15778 1 604 . 1 1 46 46 LEU HB3 H 1 1.557 0.006 . 2 . . . . 76 L HB2 . 15778 1 605 . 1 1 46 46 LEU HD11 H 1 0.924 0.003 . 1 . . . . 76 L HD1# . 15778 1 606 . 1 1 46 46 LEU HD12 H 1 0.924 0.003 . 1 . . . . 76 L HD1# . 15778 1 607 . 1 1 46 46 LEU HD13 H 1 0.924 0.003 . 1 . . . . 76 L HD1# . 15778 1 608 . 1 1 46 46 LEU HD21 H 1 0.924 0.009 . 1 . . . . 76 L HD2# . 15778 1 609 . 1 1 46 46 LEU HD22 H 1 0.924 0.009 . 1 . . . . 76 L HD2# . 15778 1 610 . 1 1 46 46 LEU HD23 H 1 0.924 0.009 . 1 . . . . 76 L HD2# . 15778 1 611 . 1 1 46 46 LEU HG H 1 1.502 0.005 . 1 . . . . 76 L HG . 15778 1 612 . 1 1 46 46 LEU C C 13 177.001 0.001 . 1 . . . . 76 L C . 15778 1 613 . 1 1 46 46 LEU CA C 13 55.010 0.081 . 1 . . . . 76 L CA . 15778 1 614 . 1 1 46 46 LEU CB C 13 42.094 0.025 . 1 . . . . 76 L CB . 15778 1 615 . 1 1 46 46 LEU CD1 C 13 25.942 0.065 . 1 . . . . 76 L CD1 . 15778 1 616 . 1 1 46 46 LEU CD2 C 13 21.675 0.087 . 1 . . . . 76 L CD2 . 15778 1 617 . 1 1 46 46 LEU CG C 13 27.628 0.015 . 1 . . . . 76 L CG . 15778 1 618 . 1 1 46 46 LEU N N 15 119.547 0.081 . 1 . . . . 76 L N . 15778 1 619 . 1 1 47 47 ASN H H 1 8.599 0.003 . 1 . . . . 77 N HN . 15778 1 620 . 1 1 47 47 ASN HA H 1 4.618 0.006 . 1 . . . . 77 N HA . 15778 1 621 . 1 1 47 47 ASN HB2 H 1 3.181 0.002 . 2 . . . . 77 N HB1 . 15778 1 622 . 1 1 47 47 ASN HB3 H 1 3.046 0.004 . 2 . . . . 77 N HB2 . 15778 1 623 . 1 1 47 47 ASN HD21 H 1 7.747 0.004 . 2 . . . . 77 N HD21 . 15778 1 624 . 1 1 47 47 ASN HD22 H 1 6.986 0.004 . 2 . . . . 77 N HD22 . 15778 1 625 . 1 1 47 47 ASN C C 13 173.844 0.027 . 1 . . . . 77 N C . 15778 1 626 . 1 1 47 47 ASN CA C 13 54.045 0.016 . 1 . . . . 77 N CA . 15778 1 627 . 1 1 47 47 ASN CB C 13 37.058 0.058 . 1 . . . . 77 N CB . 15778 1 628 . 1 1 47 47 ASN CG C 13 177.423 0.004 . 1 . . . . 77 N CG . 15778 1 629 . 1 1 47 47 ASN N N 15 116.407 0.155 . 1 . . . . 77 N N . 15778 1 630 . 1 1 47 47 ASN ND2 N 15 111.798 0.044 . 1 . . . . 77 N ND2 . 15778 1 631 . 1 1 48 48 THR H H 1 7.429 0.003 . 1 . . . . 78 T HN . 15778 1 632 . 1 1 48 48 THR HA H 1 4.803 0.098 . 1 . . . . 78 T HA . 15778 1 633 . 1 1 48 48 THR HB H 1 4.249 0.003 . 1 . . . . 78 T HB . 15778 1 634 . 1 1 48 48 THR HG21 H 1 1.176 0.002 . 1 . . . . 78 T HG2# . 15778 1 635 . 1 1 48 48 THR HG22 H 1 1.176 0.002 . 1 . . . . 78 T HG2# . 15778 1 636 . 1 1 48 48 THR HG23 H 1 1.176 0.002 . 1 . . . . 78 T HG2# . 15778 1 637 . 1 1 48 48 THR C C 13 175.201 0.000 . 1 . . . . 78 T C . 15778 1 638 . 1 1 48 48 THR CA C 13 58.577 0.057 . 1 . . . . 78 T CA . 15778 1 639 . 1 1 48 48 THR CB C 13 70.494 0.133 . 1 . . . . 78 T CB . 15778 1 640 . 1 1 48 48 THR CG2 C 13 21.041 0.030 . 1 . . . . 78 T CG2 . 15778 1 641 . 1 1 48 48 THR N N 15 111.551 0.118 . 1 . . . . 78 T N . 15778 1 642 . 1 1 49 49 PRO HA H 1 4.462 0.004 . 1 . . . . 79 P HA . 15778 1 643 . 1 1 49 49 PRO HB2 H 1 2.309 0.005 . 2 . . . . 79 P HB1 . 15778 1 644 . 1 1 49 49 PRO HB3 H 1 1.783 0.003 . 2 . . . . 79 P HB2 . 15778 1 645 . 1 1 49 49 PRO HD2 H 1 3.797 0.005 . 2 . . . . 79 P HD1 . 15778 1 646 . 1 1 49 49 PRO HD3 H 1 3.679 0.004 . 2 . . . . 79 P HD2 . 15778 1 647 . 1 1 49 49 PRO HG2 H 1 2.010 0.004 . 2 . . . . 79 P HG1 . 15778 1 648 . 1 1 49 49 PRO HG3 H 1 1.909 0.004 . 2 . . . . 79 P HG2 . 15778 1 649 . 1 1 49 49 PRO C C 13 176.670 0.022 . 1 . . . . 79 P C . 15778 1 650 . 1 1 49 49 PRO CA C 13 62.384 0.069 . 1 . . . . 79 P CA . 15778 1 651 . 1 1 49 49 PRO CB C 13 32.205 0.102 . 1 . . . . 79 P CB . 15778 1 652 . 1 1 49 49 PRO CD C 13 51.061 0.057 . 1 . . . . 79 P CD . 15778 1 653 . 1 1 49 49 PRO CG C 13 27.583 0.064 . 1 . . . . 79 P CG . 15778 1 654 . 1 1 50 50 LEU H H 1 9.049 0.003 . 1 . . . . 80 L HN . 15778 1 655 . 1 1 50 50 LEU HA H 1 4.081 0.005 . 1 . . . . 80 L HA . 15778 1 656 . 1 1 50 50 LEU HB2 H 1 1.541 0.004 . 2 . . . . 80 L HB1 . 15778 1 657 . 1 1 50 50 LEU HB3 H 1 1.402 0.005 . 2 . . . . 80 L HB2 . 15778 1 658 . 1 1 50 50 LEU HD11 H 1 0.707 0.004 . 1 . . . . 80 L HD1# . 15778 1 659 . 1 1 50 50 LEU HD12 H 1 0.707 0.004 . 1 . . . . 80 L HD1# . 15778 1 660 . 1 1 50 50 LEU HD13 H 1 0.707 0.004 . 1 . . . . 80 L HD1# . 15778 1 661 . 1 1 50 50 LEU HD21 H 1 0.913 0.004 . 1 . . . . 80 L HD2# . 15778 1 662 . 1 1 50 50 LEU HD22 H 1 0.913 0.004 . 1 . . . . 80 L HD2# . 15778 1 663 . 1 1 50 50 LEU HD23 H 1 0.913 0.004 . 1 . . . . 80 L HD2# . 15778 1 664 . 1 1 50 50 LEU HG H 1 1.813 0.002 . 1 . . . . 80 L HG . 15778 1 665 . 1 1 50 50 LEU C C 13 176.758 0.012 . 1 . . . . 80 L C . 15778 1 666 . 1 1 50 50 LEU CA C 13 55.315 0.089 . 1 . . . . 80 L CA . 15778 1 667 . 1 1 50 50 LEU CB C 13 41.915 0.007 . 1 . . . . 80 L CB . 15778 1 668 . 1 1 50 50 LEU CD1 C 13 27.083 0.002 . 1 . . . . 80 L CD1 . 15778 1 669 . 1 1 50 50 LEU CD2 C 13 24.052 0.063 . 1 . . . . 80 L CD2 . 15778 1 670 . 1 1 50 50 LEU CG C 13 26.096 0.125 . 1 . . . . 80 L CG . 15778 1 671 . 1 1 50 50 LEU N N 15 126.341 0.127 . 1 . . . . 80 L N . 15778 1 672 . 1 1 51 51 ALA H H 1 8.415 0.003 . 1 . . . . 81 A HN . 15778 1 673 . 1 1 51 51 ALA HA H 1 4.187 0.004 . 1 . . . . 81 A HA . 15778 1 674 . 1 1 51 51 ALA HB1 H 1 1.495 0.002 . 1 . . . . 81 A HB# . 15778 1 675 . 1 1 51 51 ALA HB2 H 1 1.495 0.002 . 1 . . . . 81 A HB# . 15778 1 676 . 1 1 51 51 ALA HB3 H 1 1.495 0.002 . 1 . . . . 81 A HB# . 15778 1 677 . 1 1 51 51 ALA C C 13 179.005 0.018 . 1 . . . . 81 A C . 15778 1 678 . 1 1 51 51 ALA CA C 13 52.851 0.045 . 1 . . . . 81 A CA . 15778 1 679 . 1 1 51 51 ALA CB C 13 19.625 0.070 . 1 . . . . 81 A CB . 15778 1 680 . 1 1 51 51 ALA N N 15 129.745 0.003 . 1 . . . . 81 A N . 15778 1 681 . 1 1 52 52 GLU H H 1 8.739 0.003 . 1 . . . . 82 E HN . 15778 1 682 . 1 1 52 52 GLU HA H 1 3.815 0.006 . 1 . . . . 82 E HA . 15778 1 683 . 1 1 52 52 GLU HB2 H 1 2.080 0.003 . 2 . . . . 82 E HB# . 15778 1 684 . 1 1 52 52 GLU HB3 H 1 2.080 0.003 . 2 . . . . 82 E HB# . 15778 1 685 . 1 1 52 52 GLU HG2 H 1 2.387 0.004 . 2 . . . . 82 E HG# . 15778 1 686 . 1 1 52 52 GLU HG3 H 1 2.387 0.004 . 2 . . . . 82 E HG# . 15778 1 687 . 1 1 52 52 GLU C C 13 178.591 0.034 . 1 . . . . 82 E C . 15778 1 688 . 1 1 52 52 GLU CA C 13 59.566 0.101 . 1 . . . . 82 E CA . 15778 1 689 . 1 1 52 52 GLU CB C 13 29.774 0.045 . 1 . . . . 82 E CB . 15778 1 690 . 1 1 52 52 GLU CG C 13 35.767 0.107 . 1 . . . . 82 E CG . 15778 1 691 . 1 1 52 52 GLU N N 15 121.424 0.030 . 1 . . . . 82 E N . 15778 1 692 . 1 1 53 53 ASP H H 1 8.511 0.005 . 1 . . . . 83 D HN . 15778 1 693 . 1 1 53 53 ASP HA H 1 4.427 0.004 . 1 . . . . 83 D HA . 15778 1 694 . 1 1 53 53 ASP HB2 H 1 2.833 0.002 . 2 . . . . 83 D HB1 . 15778 1 695 . 1 1 53 53 ASP HB3 H 1 2.681 0.002 . 2 . . . . 83 D HB2 . 15778 1 696 . 1 1 53 53 ASP C C 13 177.306 0.008 . 1 . . . . 83 D C . 15778 1 697 . 1 1 53 53 ASP CA C 13 55.398 0.014 . 1 . . . . 83 D CA . 15778 1 698 . 1 1 53 53 ASP CB C 13 39.430 0.079 . 1 . . . . 83 D CB . 15778 1 699 . 1 1 53 53 ASP N N 15 114.043 0.038 . 1 . . . . 83 D N . 15778 1 700 . 1 1 54 54 ARG H H 1 7.800 0.003 . 1 . . . . 84 R HN . 15778 1 701 . 1 1 54 54 ARG HA H 1 4.527 0.005 . 1 . . . . 84 R HA . 15778 1 702 . 1 1 54 54 ARG HB2 H 1 2.186 0.005 . 2 . . . . 84 R HB1 . 15778 1 703 . 1 1 54 54 ARG HB3 H 1 1.729 0.005 . 2 . . . . 84 R HB2 . 15778 1 704 . 1 1 54 54 ARG HD2 H 1 3.433 0.004 . 2 . . . . 84 R HD1 . 15778 1 705 . 1 1 54 54 ARG HD3 H 1 3.177 0.004 . 2 . . . . 84 R HD2 . 15778 1 706 . 1 1 54 54 ARG HE H 1 7.162 0.005 . 1 . . . . 84 R HE . 15778 1 707 . 1 1 54 54 ARG HG2 H 1 1.932 0.008 . 2 . . . . 84 R HG1 . 15778 1 708 . 1 1 54 54 ARG HG3 H 1 1.630 0.005 . 2 . . . . 84 R HG2 . 15778 1 709 . 1 1 54 54 ARG HH21 H 1 6.681 0.005 . 1 . . . . 84 R HH2# . 15778 1 710 . 1 1 54 54 ARG C C 13 176.966 0.042 . 1 . . . . 84 R C . 15778 1 711 . 1 1 54 54 ARG CA C 13 55.915 0.090 . 1 . . . . 84 R CA . 15778 1 712 . 1 1 54 54 ARG CB C 13 31.804 0.023 . 1 . . . . 84 R CB . 15778 1 713 . 1 1 54 54 ARG CD C 13 44.171 0.075 . 1 . . . . 84 R CD . 15778 1 714 . 1 1 54 54 ARG CG C 13 26.828 0.070 . 1 . . . . 84 R CG . 15778 1 715 . 1 1 54 54 ARG N N 15 118.147 0.034 . 1 . . . . 84 R N . 15778 1 716 . 1 1 54 54 ARG NE N 15 85.075 0.1 . 1 . . . . 84 R NE . 15778 1 717 . 1 1 54 54 ARG NH2 N 15 69.950 0.1 . 1 . . . . 84 R NH2 . 15778 1 718 . 1 1 55 55 LYS H H 1 7.335 0.004 . 1 . . . . 85 K HN . 15778 1 719 . 1 1 55 55 LYS HA H 1 3.551 0.003 . 1 . . . . 85 K HA . 15778 1 720 . 1 1 55 55 LYS HB2 H 1 1.846 0.008 . 2 . . . . 85 K HB# . 15778 1 721 . 1 1 55 55 LYS HB3 H 1 1.846 0.008 . 2 . . . . 85 K HB# . 15778 1 722 . 1 1 55 55 LYS HD2 H 1 1.669 0.008 . 2 . . . . 85 K HD# . 15778 1 723 . 1 1 55 55 LYS HD3 H 1 1.669 0.008 . 2 . . . . 85 K HD# . 15778 1 724 . 1 1 55 55 LYS HE2 H 1 2.979 0.009 . 2 . . . . 85 K HE1 . 15778 1 725 . 1 1 55 55 LYS HE3 H 1 2.885 0.004 . 2 . . . . 85 K HE2 . 15778 1 726 . 1 1 55 55 LYS HG2 H 1 1.646 0.005 . 2 . . . . 85 K HG1 . 15778 1 727 . 1 1 55 55 LYS HG3 H 1 1.322 0.005 . 2 . . . . 85 K HG2 . 15778 1 728 . 1 1 55 55 LYS C C 13 178.113 0.022 . 1 . . . . 85 K C . 15778 1 729 . 1 1 55 55 LYS CA C 13 59.887 0.032 . 1 . . . . 85 K CA . 15778 1 730 . 1 1 55 55 LYS CB C 13 32.935 0.099 . 1 . . . . 85 K CB . 15778 1 731 . 1 1 55 55 LYS CD C 13 29.659 0.050 . 1 . . . . 85 K CD . 15778 1 732 . 1 1 55 55 LYS CE C 13 42.056 0.045 . 1 . . . . 85 K CE . 15778 1 733 . 1 1 55 55 LYS CG C 13 26.064 0.061 . 1 . . . . 85 K CG . 15778 1 734 . 1 1 55 55 LYS N N 15 116.576 0.003 . 1 . . . . 85 K N . 15778 1 735 . 1 1 56 56 ASN H H 1 8.347 0.003 . 1 . . . . 86 N HN . 15778 1 736 . 1 1 56 56 ASN HA H 1 4.886 0.007 . 1 . . . . 86 N HA . 15778 1 737 . 1 1 56 56 ASN HB2 H 1 3.009 0.005 . 2 . . . . 86 N HB1 . 15778 1 738 . 1 1 56 56 ASN HB3 H 1 2.705 0.004 . 2 . . . . 86 N HB2 . 15778 1 739 . 1 1 56 56 ASN HD21 H 1 7.587 0.000 . 2 . . . . 86 N HD21 . 15778 1 740 . 1 1 56 56 ASN HD22 H 1 6.911 0.001 . 2 . . . . 86 N HD22 . 15778 1 741 . 1 1 56 56 ASN C C 13 174.736 0.065 . 1 . . . . 86 N C . 15778 1 742 . 1 1 56 56 ASN CA C 13 52.265 0.086 . 1 . . . . 86 N CA . 15778 1 743 . 1 1 56 56 ASN CB C 13 38.239 0.053 . 1 . . . . 86 N CB . 15778 1 744 . 1 1 56 56 ASN CG C 13 177.287 0.001 . 1 . . . . 86 N CG . 15778 1 745 . 1 1 56 56 ASN N N 15 114.341 0.016 . 1 . . . . 86 N N . 15778 1 746 . 1 1 56 56 ASN ND2 N 15 112.835 0.117 . 1 . . . . 86 N ND2 . 15778 1 747 . 1 1 57 57 VAL H H 1 6.985 0.004 . 1 . . . . 87 V HN . 15778 1 748 . 1 1 57 57 VAL HA H 1 3.746 0.003 . 1 . . . . 87 V HA . 15778 1 749 . 1 1 57 57 VAL HB H 1 2.064 0.004 . 1 . . . . 87 V HB . 15778 1 750 . 1 1 57 57 VAL HG11 H 1 1.147 0.002 . 2 . . . . 87 V HG1# . 15778 1 751 . 1 1 57 57 VAL HG12 H 1 1.147 0.002 . 2 . . . . 87 V HG1# . 15778 1 752 . 1 1 57 57 VAL HG13 H 1 1.147 0.002 . 2 . . . . 87 V HG1# . 15778 1 753 . 1 1 57 57 VAL HG21 H 1 0.986 0.003 . 2 . . . . 87 V HG2# . 15778 1 754 . 1 1 57 57 VAL HG22 H 1 0.986 0.003 . 2 . . . . 87 V HG2# . 15778 1 755 . 1 1 57 57 VAL HG23 H 1 0.986 0.003 . 2 . . . . 87 V HG2# . 15778 1 756 . 1 1 57 57 VAL C C 13 175.380 0.009 . 1 . . . . 87 V C . 15778 1 757 . 1 1 57 57 VAL CA C 13 63.723 0.067 . 1 . . . . 87 V CA . 15778 1 758 . 1 1 57 57 VAL CB C 13 32.650 0.016 . 1 . . . . 87 V CB . 15778 1 759 . 1 1 57 57 VAL CG1 C 13 22.775 0.049 . 2 . . . . 87 V CG1 . 15778 1 760 . 1 1 57 57 VAL CG2 C 13 20.867 0.064 . 2 . . . . 87 V CG2 . 15778 1 761 . 1 1 57 57 VAL N N 15 121.424 0.030 . 1 . . . . 87 V N . 15778 1 762 . 1 1 58 58 GLU H H 1 8.777 0.005 . 1 . . . . 88 E HN . 15778 1 763 . 1 1 58 58 GLU HA H 1 4.339 0.004 . 1 . . . . 88 E HA . 15778 1 764 . 1 1 58 58 GLU HB2 H 1 1.972 0.003 . 2 . . . . 88 E HB# . 15778 1 765 . 1 1 58 58 GLU HB3 H 1 1.972 0.003 . 2 . . . . 88 E HB# . 15778 1 766 . 1 1 58 58 GLU HG2 H 1 2.363 0.003 . 2 . . . . 88 E HG1 . 15778 1 767 . 1 1 58 58 GLU HG3 H 1 2.233 0.005 . 2 . . . . 88 E HG2 . 15778 1 768 . 1 1 58 58 GLU C C 13 176.364 0.060 . 1 . . . . 88 E C . 15778 1 769 . 1 1 58 58 GLU CA C 13 56.085 0.065 . 1 . . . . 88 E CA . 15778 1 770 . 1 1 58 58 GLU CB C 13 29.861 0.043 . 1 . . . . 88 E CB . 15778 1 771 . 1 1 58 58 GLU CG C 13 36.309 0.083 . 1 . . . . 88 E CG . 15778 1 772 . 1 1 58 58 GLU N N 15 129.489 0.062 . 1 . . . . 88 E N . 15778 1 773 . 1 1 59 59 LEU H H 1 8.230 0.004 . 1 . . . . 89 L HN . 15778 1 774 . 1 1 59 59 LEU HA H 1 4.299 0.005 . 1 . . . . 89 L HA . 15778 1 775 . 1 1 59 59 LEU HB2 H 1 1.755 0.004 . 2 . . . . 89 L HB1 . 15778 1 776 . 1 1 59 59 LEU HB3 H 1 1.546 0.005 . 2 . . . . 89 L HB2 . 15778 1 777 . 1 1 59 59 LEU HD11 H 1 0.639 0.004 . 1 . . . . 89 L HD1# . 15778 1 778 . 1 1 59 59 LEU HD12 H 1 0.639 0.004 . 1 . . . . 89 L HD1# . 15778 1 779 . 1 1 59 59 LEU HD13 H 1 0.639 0.004 . 1 . . . . 89 L HD1# . 15778 1 780 . 1 1 59 59 LEU HD21 H 1 0.229 0.003 . 1 . . . . 89 L HD2# . 15778 1 781 . 1 1 59 59 LEU HD22 H 1 0.229 0.003 . 1 . . . . 89 L HD2# . 15778 1 782 . 1 1 59 59 LEU HD23 H 1 0.229 0.003 . 1 . . . . 89 L HD2# . 15778 1 783 . 1 1 59 59 LEU HG H 1 1.309 0.005 . 1 . . . . 89 L HG . 15778 1 784 . 1 1 59 59 LEU C C 13 178.976 0.031 . 1 . . . . 89 L C . 15778 1 785 . 1 1 59 59 LEU CA C 13 54.651 0.079 . 1 . . . . 89 L CA . 15778 1 786 . 1 1 59 59 LEU CB C 13 42.596 0.039 . 1 . . . . 89 L CB . 15778 1 787 . 1 1 59 59 LEU CD1 C 13 26.716 0.048 . 1 . . . . 89 L CD1 . 15778 1 788 . 1 1 59 59 LEU CD2 C 13 22.328 0.050 . 1 . . . . 89 L CD2 . 15778 1 789 . 1 1 59 59 LEU CG C 13 27.373 0.082 . 1 . . . . 89 L CG . 15778 1 790 . 1 1 59 59 LEU N N 15 124.395 0.109 . 1 . . . . 89 L N . 15778 1 791 . 1 1 60 60 LEU H H 1 7.777 0.004 . 1 . . . . 90 L HN . 15778 1 792 . 1 1 60 60 LEU HA H 1 4.135 0.004 . 1 . . . . 90 L HA . 15778 1 793 . 1 1 60 60 LEU HB2 H 1 1.670 0.004 . 2 . . . . 90 L HB1 . 15778 1 794 . 1 1 60 60 LEU HB3 H 1 1.542 0.005 . 2 . . . . 90 L HB2 . 15778 1 795 . 1 1 60 60 LEU HD11 H 1 0.947 0.004 . 1 . . . . 90 L HD1# . 15778 1 796 . 1 1 60 60 LEU HD12 H 1 0.947 0.004 . 1 . . . . 90 L HD1# . 15778 1 797 . 1 1 60 60 LEU HD13 H 1 0.947 0.004 . 1 . . . . 90 L HD1# . 15778 1 798 . 1 1 60 60 LEU HD21 H 1 1.031 0.004 . 1 . . . . 90 L HD2# . 15778 1 799 . 1 1 60 60 LEU HD22 H 1 1.031 0.004 . 1 . . . . 90 L HD2# . 15778 1 800 . 1 1 60 60 LEU HD23 H 1 1.031 0.004 . 1 . . . . 90 L HD2# . 15778 1 801 . 1 1 60 60 LEU HG H 1 1.870 0.005 . 1 . . . . 90 L HG . 15778 1 802 . 1 1 60 60 LEU C C 13 176.394 0.012 . 1 . . . . 90 L C . 15778 1 803 . 1 1 60 60 LEU CA C 13 56.754 0.018 . 1 . . . . 90 L CA . 15778 1 804 . 1 1 60 60 LEU CB C 13 42.413 0.015 . 1 . . . . 90 L CB . 15778 1 805 . 1 1 60 60 LEU CD1 C 13 24.917 0.085 . 1 . . . . 90 L CD1 . 15778 1 806 . 1 1 60 60 LEU CD2 C 13 22.923 0.065 . 1 . . . . 90 L CD2 . 15778 1 807 . 1 1 60 60 LEU CG C 13 27.932 0.015 . 1 . . . . 90 L CG . 15778 1 808 . 1 1 60 60 LEU N N 15 119.734 0.054 . 1 . . . . 90 L N . 15778 1 809 . 1 1 61 61 GLY H H 1 7.224 0.005 . 1 . . . . 91 G HN . 15778 1 810 . 1 1 61 61 GLY HA2 H 1 4.165 0.006 . 2 . . . . 91 G HA1 . 15778 1 811 . 1 1 61 61 GLY HA3 H 1 3.899 0.005 . 2 . . . . 91 G HA2 . 15778 1 812 . 1 1 61 61 GLY C C 13 171.742 0.031 . 1 . . . . 91 G C . 15778 1 813 . 1 1 61 61 GLY CA C 13 44.969 0.025 . 1 . . . . 91 G CA . 15778 1 814 . 1 1 61 61 GLY N N 15 103.707 0.014 . 1 . . . . 91 G N . 15778 1 815 . 1 1 62 62 LYS H H 1 8.771 0.004 . 1 . . . . 92 K HN . 15778 1 816 . 1 1 62 62 LYS HA H 1 4.150 0.004 . 1 . . . . 92 K HA . 15778 1 817 . 1 1 62 62 LYS HB2 H 1 1.577 0.002 . 2 . . . . 92 K HB1 . 15778 1 818 . 1 1 62 62 LYS HB3 H 1 1.477 0.007 . 2 . . . . 92 K HB2 . 15778 1 819 . 1 1 62 62 LYS HD2 H 1 1.572 0.004 . 2 . . . . 92 K HD# . 15778 1 820 . 1 1 62 62 LYS HD3 H 1 1.572 0.004 . 2 . . . . 92 K HD# . 15778 1 821 . 1 1 62 62 LYS HE2 H 1 2.996 0.004 . 2 . . . . 92 K HE# . 15778 1 822 . 1 1 62 62 LYS HE3 H 1 2.996 0.004 . 2 . . . . 92 K HE# . 15778 1 823 . 1 1 62 62 LYS HG2 H 1 1.583 0.007 . 2 . . . . 92 K HG1 . 15778 1 824 . 1 1 62 62 LYS HG3 H 1 1.457 0.009 . 2 . . . . 92 K HG2 . 15778 1 825 . 1 1 62 62 LYS C C 13 177.522 0.025 . 1 . . . . 92 K C . 15778 1 826 . 1 1 62 62 LYS CA C 13 56.750 0.019 . 1 . . . . 92 K CA . 15778 1 827 . 1 1 62 62 LYS CB C 13 33.835 0.012 . 1 . . . . 92 K CB . 15778 1 828 . 1 1 62 62 LYS CD C 13 29.640 0.064 . 1 . . . . 92 K CD . 15778 1 829 . 1 1 62 62 LYS CE C 13 41.836 0.253 . 1 . . . . 92 K CE . 15778 1 830 . 1 1 62 62 LYS CG C 13 24.991 0.080 . 1 . . . . 92 K CG . 15778 1 831 . 1 1 62 62 LYS N N 15 118.635 0.132 . 1 . . . . 92 K N . 15778 1 832 . 1 1 63 63 MET H H 1 9.188 0.004 . 1 . . . . 93 M HN . 15778 1 833 . 1 1 63 63 MET HA H 1 3.835 0.007 . 1 . . . . 93 M HA . 15778 1 834 . 1 1 63 63 MET HB2 H 1 2.077 0.007 . 2 . . . . 93 M HB1 . 15778 1 835 . 1 1 63 63 MET HB3 H 1 1.900 0.010 . 2 . . . . 93 M HB2 . 15778 1 836 . 1 1 63 63 MET HE1 H 1 1.876 0.003 . 1 . . . . 93 M HE# . 15778 1 837 . 1 1 63 63 MET HE2 H 1 1.876 0.003 . 1 . . . . 93 M HE# . 15778 1 838 . 1 1 63 63 MET HE3 H 1 1.876 0.003 . 1 . . . . 93 M HE# . 15778 1 839 . 1 1 63 63 MET HG2 H 1 2.432 0.004 . 2 . . . . 93 M HG# . 15778 1 840 . 1 1 63 63 MET HG3 H 1 2.432 0.004 . 2 . . . . 93 M HG# . 15778 1 841 . 1 1 63 63 MET C C 13 173.913 0.016 . 1 . . . . 93 M C . 15778 1 842 . 1 1 63 63 MET CA C 13 59.275 0.137 . 1 . . . . 93 M CA . 15778 1 843 . 1 1 63 63 MET CB C 13 31.483 0.016 . 1 . . . . 93 M CB . 15778 1 844 . 1 1 63 63 MET CE C 13 17.582 0.051 . 1 . . . . 93 M CE . 15778 1 845 . 1 1 63 63 MET CG C 13 33.510 0.016 . 1 . . . . 93 M CG . 15778 1 846 . 1 1 63 63 MET N N 15 123.413 0.091 . 1 . . . . 93 M N . 15778 1 847 . 1 1 64 64 TYR H H 1 9.421 0.006 . 1 . . . . 94 Y HN . 15778 1 848 . 1 1 64 64 TYR HA H 1 4.767 0.009 . 1 . . . . 94 Y HA . 15778 1 849 . 1 1 64 64 TYR HB2 H 1 2.904 0.005 . 2 . . . . 94 Y HB1 . 15778 1 850 . 1 1 64 64 TYR HB3 H 1 2.300 0.002 . 2 . . . . 94 Y HB2 . 15778 1 851 . 1 1 64 64 TYR HD1 H 1 6.875 0.004 . 3 . . . . 94 Y HD# . 15778 1 852 . 1 1 64 64 TYR HD2 H 1 6.875 0.004 . 3 . . . . 94 Y HD# . 15778 1 853 . 1 1 64 64 TYR HE1 H 1 6.775 0.008 . 3 . . . . 94 Y HE# . 15778 1 854 . 1 1 64 64 TYR HE2 H 1 6.775 0.008 . 3 . . . . 94 Y HE# . 15778 1 855 . 1 1 64 64 TYR C C 13 173.918 0.098 . 1 . . . . 94 Y C . 15778 1 856 . 1 1 64 64 TYR CA C 13 56.933 0.033 . 1 . . . . 94 Y CA . 15778 1 857 . 1 1 64 64 TYR CB C 13 40.020 0.039 . 1 . . . . 94 Y CB . 15778 1 858 . 1 1 64 64 TYR CD1 C 13 133.098 0.1 . 1 . . . . 94 Y CD1 . 15778 1 859 . 1 1 64 64 TYR CE1 C 13 118.080 0.1 . 1 . . . . 94 Y CE1 . 15778 1 860 . 1 1 64 64 TYR N N 15 129.403 0.024 . 1 . . . . 94 Y N . 15778 1 861 . 1 1 65 65 LYS H H 1 7.289 0.004 . 1 . . . . 95 K HN . 15778 1 862 . 1 1 65 65 LYS HA H 1 4.688 0.005 . 1 . . . . 95 K HA . 15778 1 863 . 1 1 65 65 LYS HB2 H 1 0.943 0.004 . 2 . . . . 95 K HB1 . 15778 1 864 . 1 1 65 65 LYS HB3 H 1 0.840 0.007 . 2 . . . . 95 K HB2 . 15778 1 865 . 1 1 65 65 LYS HD2 H 1 1.203 0.005 . 2 . . . . 95 K HD1 . 15778 1 866 . 1 1 65 65 LYS HD3 H 1 1.035 0.006 . 2 . . . . 95 K HD2 . 15778 1 867 . 1 1 65 65 LYS HE2 H 1 2.566 0.003 . 2 . . . . 95 K HE1 . 15778 1 868 . 1 1 65 65 LYS HE3 H 1 2.455 0.003 . 2 . . . . 95 K HE2 . 15778 1 869 . 1 1 65 65 LYS HG2 H 1 0.640 0.007 . 2 . . . . 95 K HG1 . 15778 1 870 . 1 1 65 65 LYS HG3 H 1 0.069 0.007 . 2 . . . . 95 K HG2 . 15778 1 871 . 1 1 65 65 LYS C C 13 175.000 0.018 . 1 . . . . 95 K C . 15778 1 872 . 1 1 65 65 LYS CA C 13 55.841 0.069 . 1 . . . . 95 K CA . 15778 1 873 . 1 1 65 65 LYS CB C 13 40.404 0.014 . 1 . . . . 95 K CB . 15778 1 874 . 1 1 65 65 LYS CD C 13 30.844 0.041 . 1 . . . . 95 K CD . 15778 1 875 . 1 1 65 65 LYS CE C 13 42.114 0.046 . 1 . . . . 95 K CE . 15778 1 876 . 1 1 65 65 LYS CG C 13 25.747 0.014 . 1 . . . . 95 K CG . 15778 1 877 . 1 1 65 65 LYS N N 15 118.804 0.019 . 1 . . . . 95 K N . 15778 1 878 . 1 1 66 66 THR H H 1 8.727 0.003 . 1 . . . . 96 T HN . 15778 1 879 . 1 1 66 66 THR HA H 1 5.149 0.004 . 1 . . . . 96 T HA . 15778 1 880 . 1 1 66 66 THR HB H 1 3.670 0.004 . 1 . . . . 96 T HB . 15778 1 881 . 1 1 66 66 THR HG1 H 1 3.306 0.003 . 1 . . . . 96 T HG1 . 15778 1 882 . 1 1 66 66 THR HG21 H 1 0.642 0.004 . 1 . . . . 96 T HG2# . 15778 1 883 . 1 1 66 66 THR HG22 H 1 0.642 0.004 . 1 . . . . 96 T HG2# . 15778 1 884 . 1 1 66 66 THR HG23 H 1 0.642 0.004 . 1 . . . . 96 T HG2# . 15778 1 885 . 1 1 66 66 THR C C 13 172.120 0.012 . 1 . . . . 96 T C . 15778 1 886 . 1 1 66 66 THR CA C 13 62.226 0.091 . 1 . . . . 96 T CA . 15778 1 887 . 1 1 66 66 THR CB C 13 71.787 0.097 . 1 . . . . 96 T CB . 15778 1 888 . 1 1 66 66 THR CG2 C 13 23.141 0.003 . 1 . . . . 96 T CG2 . 15778 1 889 . 1 1 66 66 THR N N 15 116.235 0.018 . 1 . . . . 96 T N . 15778 1 890 . 1 1 67 67 TYR H H 1 8.969 0.003 . 1 . . . . 97 Y HN . 15778 1 891 . 1 1 67 67 TYR HA H 1 5.027 0.004 . 1 . . . . 97 Y HA . 15778 1 892 . 1 1 67 67 TYR HB2 H 1 2.727 0.007 . 2 . . . . 97 Y HB1 . 15778 1 893 . 1 1 67 67 TYR HB3 H 1 2.586 0.006 . 2 . . . . 97 Y HB2 . 15778 1 894 . 1 1 67 67 TYR HD1 H 1 6.877 0.007 . 3 . . . . 97 Y HD# . 15778 1 895 . 1 1 67 67 TYR HD2 H 1 6.877 0.007 . 3 . . . . 97 Y HD# . 15778 1 896 . 1 1 67 67 TYR HE1 H 1 6.387 0.008 . 3 . . . . 97 Y HE# . 15778 1 897 . 1 1 67 67 TYR HE2 H 1 6.387 0.008 . 3 . . . . 97 Y HE# . 15778 1 898 . 1 1 67 67 TYR C C 13 175.077 0.016 . 1 . . . . 97 Y C . 15778 1 899 . 1 1 67 67 TYR CA C 13 57.278 0.043 . 1 . . . . 97 Y CA . 15778 1 900 . 1 1 67 67 TYR CB C 13 42.054 0.035 . 1 . . . . 97 Y CB . 15778 1 901 . 1 1 67 67 TYR CD1 C 13 133.691 0.1 . 1 . . . . 97 Y CD1 . 15778 1 902 . 1 1 67 67 TYR CE1 C 13 117.495 0.1 . 1 . . . . 97 Y CE1 . 15778 1 903 . 1 1 67 67 TYR N N 15 125.256 0.006 . 1 . . . . 97 Y N . 15778 1 904 . 1 1 68 68 PHE H H 1 9.189 0.004 . 1 . . . . 98 F HN . 15778 1 905 . 1 1 68 68 PHE HA H 1 5.177 0.004 . 1 . . . . 98 F HA . 15778 1 906 . 1 1 68 68 PHE HB2 H 1 2.767 0.004 . 2 . . . . 98 F HB1 . 15778 1 907 . 1 1 68 68 PHE HB3 H 1 2.562 0.006 . 2 . . . . 98 F HB2 . 15778 1 908 . 1 1 68 68 PHE HD1 H 1 6.898 0.006 . 3 . . . . 98 F HD# . 15778 1 909 . 1 1 68 68 PHE HD2 H 1 6.898 0.006 . 3 . . . . 98 F HD# . 15778 1 910 . 1 1 68 68 PHE HE1 H 1 7.006 0.004 . 3 . . . . 98 F HE# . 15778 1 911 . 1 1 68 68 PHE HE2 H 1 7.006 0.004 . 3 . . . . 98 F HE# . 15778 1 912 . 1 1 68 68 PHE HZ H 1 6.999 0.004 . 1 . . . . 98 F HZ . 15778 1 913 . 1 1 68 68 PHE C C 13 174.791 0.041 . 1 . . . . 98 F C . 15778 1 914 . 1 1 68 68 PHE CA C 13 57.825 0.087 . 1 . . . . 98 F CA . 15778 1 915 . 1 1 68 68 PHE CB C 13 42.377 0.015 . 1 . . . . 98 F CB . 15778 1 916 . 1 1 68 68 PHE CD1 C 13 131.696 0.1 . 1 . . . . 98 F CD1 . 15778 1 917 . 1 1 68 68 PHE CE1 C 13 131.812 0.1 . 1 . . . . 98 F CE1 . 15778 1 918 . 1 1 68 68 PHE CZ C 13 129.938 0.1 . 1 . . . . 98 F CZ . 15778 1 919 . 1 1 68 68 PHE N N 15 118.574 0.072 . 1 . . . . 98 F N . 15778 1 920 . 1 1 69 69 PHE H H 1 8.976 0.005 . 1 . . . . 99 F HN . 15778 1 921 . 1 1 69 69 PHE HA H 1 4.893 0.006 . 1 . . . . 99 F HA . 15778 1 922 . 1 1 69 69 PHE HB2 H 1 3.219 0.004 . 2 . . . . 99 F HB1 . 15778 1 923 . 1 1 69 69 PHE HB3 H 1 2.976 0.005 . 2 . . . . 99 F HB2 . 15778 1 924 . 1 1 69 69 PHE HD1 H 1 7.022 0.004 . 3 . . . . 99 F HD# . 15778 1 925 . 1 1 69 69 PHE HD2 H 1 7.022 0.004 . 3 . . . . 99 F HD# . 15778 1 926 . 1 1 69 69 PHE HE1 H 1 7.259 0.006 . 3 . . . . 99 F HE# . 15778 1 927 . 1 1 69 69 PHE HE2 H 1 7.259 0.006 . 3 . . . . 99 F HE# . 15778 1 928 . 1 1 69 69 PHE HZ H 1 6.887 0.002 . 1 . . . . 99 F HZ . 15778 1 929 . 1 1 69 69 PHE C C 13 176.386 0.005 . 1 . . . . 99 F C . 15778 1 930 . 1 1 69 69 PHE CA C 13 56.777 0.048 . 1 . . . . 99 F CA . 15778 1 931 . 1 1 69 69 PHE CB C 13 41.371 0.023 . 1 . . . . 99 F CB . 15778 1 932 . 1 1 69 69 PHE CD1 C 13 131.812 0.1 . 1 . . . . 99 F CD1 . 15778 1 933 . 1 1 69 69 PHE CE1 C 13 131.902 0.1 . 1 . . . . 99 F CE1 . 15778 1 934 . 1 1 69 69 PHE CZ C 13 128.868 0.1 . 1 . . . . 99 F CZ . 15778 1 935 . 1 1 69 69 PHE N N 15 119.573 0.107 . 1 . . . . 99 F N . 15778 1 936 . 1 1 70 70 LYS H H 1 9.479 0.004 . 1 . . . . 100 K HN . 15778 1 937 . 1 1 70 70 LYS HA H 1 4.533 0.004 . 1 . . . . 100 K HA . 15778 1 938 . 1 1 70 70 LYS HB2 H 1 1.885 0.003 . 2 . . . . 100 K HB1 . 15778 1 939 . 1 1 70 70 LYS HB3 H 1 1.491 0.004 . 2 . . . . 100 K HB2 . 15778 1 940 . 1 1 70 70 LYS HD2 H 1 1.661 0.009 . 2 . . . . 100 K HD1 . 15778 1 941 . 1 1 70 70 LYS HD3 H 1 1.516 0.004 . 2 . . . . 100 K HD2 . 15778 1 942 . 1 1 70 70 LYS HE2 H 1 3.063 0.004 . 2 . . . . 100 K HE1 . 15778 1 943 . 1 1 70 70 LYS HE3 H 1 2.725 0.004 . 2 . . . . 100 K HE2 . 15778 1 944 . 1 1 70 70 LYS HG2 H 1 1.341 0.005 . 2 . . . . 100 K HG1 . 15778 1 945 . 1 1 70 70 LYS HG3 H 1 0.474 0.005 . 2 . . . . 100 K HG2 . 15778 1 946 . 1 1 70 70 LYS C C 13 176.156 0.007 . 1 . . . . 100 K C . 15778 1 947 . 1 1 70 70 LYS CA C 13 56.706 0.058 . 1 . . . . 100 K CA . 15778 1 948 . 1 1 70 70 LYS CB C 13 33.667 0.009 . 1 . . . . 100 K CB . 15778 1 949 . 1 1 70 70 LYS CD C 13 29.953 0.073 . 1 . . . . 100 K CD . 15778 1 950 . 1 1 70 70 LYS CE C 13 41.615 0.065 . 1 . . . . 100 K CE . 15778 1 951 . 1 1 70 70 LYS CG C 13 26.577 0.047 . 1 . . . . 100 K CG . 15778 1 952 . 1 1 70 70 LYS N N 15 125.614 0.044 . 1 . . . . 100 K N . 15778 1 953 . 1 1 71 71 LYS H H 1 8.068 0.006 . 1 . . . . 101 K HN . 15778 1 954 . 1 1 71 71 LYS HA H 1 4.188 0.004 . 1 . . . . 101 K HA . 15778 1 955 . 1 1 71 71 LYS HB2 H 1 1.808 0.005 . 2 . . . . 101 K HB# . 15778 1 956 . 1 1 71 71 LYS HB3 H 1 1.808 0.005 . 2 . . . . 101 K HB# . 15778 1 957 . 1 1 71 71 LYS HD2 H 1 1.692 0.002 . 2 . . . . 101 K HD# . 15778 1 958 . 1 1 71 71 LYS HD3 H 1 1.692 0.002 . 2 . . . . 101 K HD# . 15778 1 959 . 1 1 71 71 LYS HE2 H 1 3.006 0.005 . 2 . . . . 101 K HE# . 15778 1 960 . 1 1 71 71 LYS HE3 H 1 3.006 0.005 . 2 . . . . 101 K HE# . 15778 1 961 . 1 1 71 71 LYS HG2 H 1 1.427 0.010 . 2 . . . . 101 K HG1 . 15778 1 962 . 1 1 71 71 LYS HG3 H 1 1.394 0.010 . 2 . . . . 101 K HG2 . 15778 1 963 . 1 1 71 71 LYS C C 13 177.655 0.030 . 1 . . . . 101 K C . 15778 1 964 . 1 1 71 71 LYS CA C 13 58.238 0.038 . 1 . . . . 101 K CA . 15778 1 965 . 1 1 71 71 LYS CB C 13 32.342 0.022 . 1 . . . . 101 K CB . 15778 1 966 . 1 1 71 71 LYS CD C 13 29.593 0.050 . 1 . . . . 101 K CD . 15778 1 967 . 1 1 71 71 LYS CE C 13 42.439 0.007 . 1 . . . . 101 K CE . 15778 1 968 . 1 1 71 71 LYS CG C 13 24.585 0.074 . 1 . . . . 101 K CG . 15778 1 969 . 1 1 71 71 LYS N N 15 121.057 0.016 . 1 . . . . 101 K N . 15778 1 970 . 1 1 72 72 GLY H H 1 8.899 0.002 . 1 . . . . 102 G HN . 15778 1 971 . 1 1 72 72 GLY HA2 H 1 4.196 0.003 . 2 . . . . 102 G HA1 . 15778 1 972 . 1 1 72 72 GLY HA3 H 1 3.815 0.004 . 2 . . . . 102 G HA2 . 15778 1 973 . 1 1 72 72 GLY C C 13 173.997 0.034 . 1 . . . . 102 G C . 15778 1 974 . 1 1 72 72 GLY CA C 13 45.802 0.011 . 1 . . . . 102 G CA . 15778 1 975 . 1 1 72 72 GLY N N 15 114.112 0.107 . 1 . . . . 102 G N . 15778 1 976 . 1 1 73 73 GLU H H 1 8.047 0.002 . 1 . . . . 103 E HN . 15778 1 977 . 1 1 73 73 GLU HA H 1 4.764 0.005 . 1 . . . . 103 E HA . 15778 1 978 . 1 1 73 73 GLU HB2 H 1 2.357 0.010 . 2 . . . . 103 E HB1 . 15778 1 979 . 1 1 73 73 GLU HB3 H 1 2.301 0.009 . 2 . . . . 103 E HB2 . 15778 1 980 . 1 1 73 73 GLU HG2 H 1 2.346 0.005 . 2 . . . . 103 E HG1 . 15778 1 981 . 1 1 73 73 GLU HG3 H 1 2.294 0.005 . 2 . . . . 103 E HG2 . 15778 1 982 . 1 1 73 73 GLU C C 13 175.975 0.060 . 1 . . . . 103 E C . 15778 1 983 . 1 1 73 73 GLU CA C 13 56.295 0.077 . 1 . . . . 103 E CA . 15778 1 984 . 1 1 73 73 GLU CB C 13 31.153 0.001 . 1 . . . . 103 E CB . 15778 1 985 . 1 1 73 73 GLU CG C 13 37.067 0.059 . 1 . . . . 103 E CG . 15778 1 986 . 1 1 73 73 GLU N N 15 119.538 0.072 . 1 . . . . 103 E N . 15778 1 987 . 1 1 74 74 SER H H 1 8.742 0.012 . 1 . . . . 104 S HN . 15778 1 988 . 1 1 74 74 SER HA H 1 4.598 0.004 . 1 . . . . 104 S HA . 15778 1 989 . 1 1 74 74 SER HB2 H 1 4.019 0.006 . 2 . . . . 104 S HB1 . 15778 1 990 . 1 1 74 74 SER HB3 H 1 3.846 0.003 . 2 . . . . 104 S HB2 . 15778 1 991 . 1 1 74 74 SER C C 13 171.916 0.042 . 1 . . . . 104 S C . 15778 1 992 . 1 1 74 74 SER CA C 13 58.363 0.071 . 1 . . . . 104 S CA . 15778 1 993 . 1 1 74 74 SER CB C 13 64.025 0.069 . 1 . . . . 104 S CB . 15778 1 994 . 1 1 74 74 SER N N 15 115.383 0.094 . 1 . . . . 104 S N . 15778 1 995 . 1 1 75 75 LYS H H 1 7.608 0.003 . 1 . . . . 105 K HN . 15778 1 996 . 1 1 75 75 LYS HA H 1 5.588 0.005 . 1 . . . . 105 K HA . 15778 1 997 . 1 1 75 75 LYS HB2 H 1 1.826 0.005 . 2 . . . . 105 K HB1 . 15778 1 998 . 1 1 75 75 LYS HB3 H 1 1.765 0.005 . 2 . . . . 105 K HB2 . 15778 1 999 . 1 1 75 75 LYS HD2 H 1 1.740 0.008 . 2 . . . . 105 K HD# . 15778 1 1000 . 1 1 75 75 LYS HD3 H 1 1.740 0.008 . 2 . . . . 105 K HD# . 15778 1 1001 . 1 1 75 75 LYS HE2 H 1 3.025 0.004 . 2 . . . . 105 K HE# . 15778 1 1002 . 1 1 75 75 LYS HE3 H 1 3.025 0.004 . 2 . . . . 105 K HE# . 15778 1 1003 . 1 1 75 75 LYS HG2 H 1 1.574 0.005 . 2 . . . . 105 K HG1 . 15778 1 1004 . 1 1 75 75 LYS HG3 H 1 1.439 0.005 . 2 . . . . 105 K HG2 . 15778 1 1005 . 1 1 75 75 LYS C C 13 176.017 0.025 . 1 . . . . 105 K C . 15778 1 1006 . 1 1 75 75 LYS CA C 13 54.548 0.029 . 1 . . . . 105 K CA . 15778 1 1007 . 1 1 75 75 LYS CB C 13 35.211 0.057 . 1 . . . . 105 K CB . 15778 1 1008 . 1 1 75 75 LYS CD C 13 29.650 0.023 . 1 . . . . 105 K CD . 15778 1 1009 . 1 1 75 75 LYS CE C 13 41.749 0.073 . 1 . . . . 105 K CE . 15778 1 1010 . 1 1 75 75 LYS CG C 13 25.017 0.027 . 1 . . . . 105 K CG . 15778 1 1011 . 1 1 75 75 LYS N N 15 121.040 0.033 . 1 . . . . 105 K N . 15778 1 1012 . 1 1 76 76 SER H H 1 8.231 0.004 . 1 . . . . 106 S HN . 15778 1 1013 . 1 1 76 76 SER HA H 1 3.377 0.005 . 1 . . . . 106 S HA . 15778 1 1014 . 1 1 76 76 SER HB2 H 1 3.993 0.005 . 2 . . . . 106 S HB1 . 15778 1 1015 . 1 1 76 76 SER HB3 H 1 2.775 0.005 . 2 . . . . 106 S HB2 . 15778 1 1016 . 1 1 76 76 SER C C 13 172.571 0.003 . 1 . . . . 106 S C . 15778 1 1017 . 1 1 76 76 SER CA C 13 59.650 0.068 . 1 . . . . 106 S CA . 15778 1 1018 . 1 1 76 76 SER CB C 13 64.857 0.037 . 1 . . . . 106 S CB . 15778 1 1019 . 1 1 76 76 SER N N 15 121.783 0.068 . 1 . . . . 106 S N . 15778 1 1020 . 1 1 77 77 SER H H 1 8.333 0.004 . 1 . . . . 107 S HN . 15778 1 1021 . 1 1 77 77 SER HA H 1 5.025 0.006 . 1 . . . . 107 S HA . 15778 1 1022 . 1 1 77 77 SER HB2 H 1 4.229 0.004 . 2 . . . . 107 S HB1 . 15778 1 1023 . 1 1 77 77 SER HB3 H 1 4.126 0.005 . 2 . . . . 107 S HB2 . 15778 1 1024 . 1 1 77 77 SER C C 13 174.507 0.010 . 1 . . . . 107 S C . 15778 1 1025 . 1 1 77 77 SER CA C 13 57.561 0.037 . 1 . . . . 107 S CA . 15778 1 1026 . 1 1 77 77 SER CB C 13 65.330 0.036 . 1 . . . . 107 S CB . 15778 1 1027 . 1 1 77 77 SER N N 15 106.276 0.016 . 1 . . . . 107 S N . 15778 1 1028 . 1 1 78 78 TYR H H 1 7.825 0.008 . 1 . . . . 108 Y HN . 15778 1 1029 . 1 1 78 78 TYR HA H 1 4.754 0.010 . 1 . . . . 108 Y HA . 15778 1 1030 . 1 1 78 78 TYR HB2 H 1 2.216 0.006 . 2 . . . . 108 Y HB# . 15778 1 1031 . 1 1 78 78 TYR HB3 H 1 2.216 0.006 . 2 . . . . 108 Y HB# . 15778 1 1032 . 1 1 78 78 TYR HD1 H 1 5.268 0.007 . 3 . . . . 108 Y HD# . 15778 1 1033 . 1 1 78 78 TYR HD2 H 1 5.268 0.007 . 3 . . . . 108 Y HD# . 15778 1 1034 . 1 1 78 78 TYR HE1 H 1 5.891 0.004 . 3 . . . . 108 Y HE# . 15778 1 1035 . 1 1 78 78 TYR HE2 H 1 5.891 0.004 . 3 . . . . 108 Y HE# . 15778 1 1036 . 1 1 78 78 TYR C C 13 171.725 0.005 . 1 . . . . 108 Y C . 15778 1 1037 . 1 1 78 78 TYR CA C 13 57.778 0.047 . 1 . . . . 108 Y CA . 15778 1 1038 . 1 1 78 78 TYR CB C 13 43.223 0.023 . 1 . . . . 108 Y CB . 15778 1 1039 . 1 1 78 78 TYR CD1 C 13 132.840 0.1 . 1 . . . . 108 Y CD1 . 15778 1 1040 . 1 1 78 78 TYR CE1 C 13 116.616 0.1 . 1 . . . . 108 Y CE1 . 15778 1 1041 . 1 1 78 78 TYR N N 15 126.289 0.075 . 1 . . . . 108 Y N . 15778 1 1042 . 1 1 79 79 VAL H H 1 7.760 0.006 . 1 . . . . 109 V HN . 15778 1 1043 . 1 1 79 79 VAL HA H 1 5.215 0.004 . 1 . . . . 109 V HA . 15778 1 1044 . 1 1 79 79 VAL HB H 1 1.459 0.003 . 1 . . . . 109 V HB . 15778 1 1045 . 1 1 79 79 VAL HG11 H 1 0.321 0.003 . 2 . . . . 109 V HG1# . 15778 1 1046 . 1 1 79 79 VAL HG12 H 1 0.321 0.003 . 2 . . . . 109 V HG1# . 15778 1 1047 . 1 1 79 79 VAL HG13 H 1 0.321 0.003 . 2 . . . . 109 V HG1# . 15778 1 1048 . 1 1 79 79 VAL HG21 H 1 0.325 0.002 . 2 . . . . 109 V HG2# . 15778 1 1049 . 1 1 79 79 VAL HG22 H 1 0.325 0.002 . 2 . . . . 109 V HG2# . 15778 1 1050 . 1 1 79 79 VAL HG23 H 1 0.325 0.002 . 2 . . . . 109 V HG2# . 15778 1 1051 . 1 1 79 79 VAL C C 13 172.526 0.029 . 1 . . . . 109 V C . 15778 1 1052 . 1 1 79 79 VAL CA C 13 59.193 0.102 . 1 . . . . 109 V CA . 15778 1 1053 . 1 1 79 79 VAL CB C 13 36.173 0.029 . 1 . . . . 109 V CB . 15778 1 1054 . 1 1 79 79 VAL CG1 C 13 21.848 0.128 . 2 . . . . 109 V CG1 . 15778 1 1055 . 1 1 79 79 VAL CG2 C 13 19.284 0.077 . 2 . . . . 109 V CG2 . 15778 1 1056 . 1 1 79 79 VAL N N 15 127.825 0.005 . 1 . . . . 109 V N . 15778 1 1057 . 1 1 80 80 ILE H H 1 8.616 0.004 . 1 . . . . 110 I HN . 15778 1 1058 . 1 1 80 80 ILE HA H 1 4.011 0.006 . 1 . . . . 110 I HA . 15778 1 1059 . 1 1 80 80 ILE HB H 1 1.447 0.004 . 1 . . . . 110 I HB . 15778 1 1060 . 1 1 80 80 ILE HD11 H 1 1.023 0.004 . 1 . . . . 110 I HD1# . 15778 1 1061 . 1 1 80 80 ILE HD12 H 1 1.023 0.004 . 1 . . . . 110 I HD1# . 15778 1 1062 . 1 1 80 80 ILE HD13 H 1 1.023 0.004 . 1 . . . . 110 I HD1# . 15778 1 1063 . 1 1 80 80 ILE HG12 H 1 1.703 0.007 . 2 . . . . 110 I HG11 . 15778 1 1064 . 1 1 80 80 ILE HG13 H 1 0.909 0.006 . 2 . . . . 110 I HG12 . 15778 1 1065 . 1 1 80 80 ILE HG21 H 1 0.811 0.004 . 1 . . . . 110 I HG2# . 15778 1 1066 . 1 1 80 80 ILE HG22 H 1 0.811 0.004 . 1 . . . . 110 I HG2# . 15778 1 1067 . 1 1 80 80 ILE HG23 H 1 0.811 0.004 . 1 . . . . 110 I HG2# . 15778 1 1068 . 1 1 80 80 ILE C C 13 174.690 0.017 . 1 . . . . 110 I C . 15778 1 1069 . 1 1 80 80 ILE CA C 13 60.922 0.101 . 1 . . . . 110 I CA . 15778 1 1070 . 1 1 80 80 ILE CB C 13 42.047 0.058 . 1 . . . . 110 I CB . 15778 1 1071 . 1 1 80 80 ILE CD1 C 13 15.579 0.054 . 1 . . . . 110 I CD1 . 15778 1 1072 . 1 1 80 80 ILE CG1 C 13 28.975 0.016 . 1 . . . . 110 I CG1 . 15778 1 1073 . 1 1 80 80 ILE CG2 C 13 17.573 0.006 . 1 . . . . 110 I CG2 . 15778 1 1074 . 1 1 80 80 ILE N N 15 124.001 0.038 . 1 . . . . 110 I N . 15778 1 1075 . 1 1 81 81 ASN H H 1 8.937 0.007 . 1 . . . . 111 N HN . 15778 1 1076 . 1 1 81 81 ASN HA H 1 4.760 0.007 . 1 . . . . 111 N HA . 15778 1 1077 . 1 1 81 81 ASN HB2 H 1 2.827 0.006 . 2 . . . . 111 N HB1 . 15778 1 1078 . 1 1 81 81 ASN HB3 H 1 2.681 0.003 . 2 . . . . 111 N HB2 . 15778 1 1079 . 1 1 81 81 ASN HD21 H 1 7.573 0.003 . 2 . . . . 111 N HD21 . 15778 1 1080 . 1 1 81 81 ASN HD22 H 1 7.042 0.001 . 2 . . . . 111 N HD22 . 15778 1 1081 . 1 1 81 81 ASN C C 13 175.326 0.045 . 1 . . . . 111 N C . 15778 1 1082 . 1 1 81 81 ASN CA C 13 53.600 0.036 . 1 . . . . 111 N CA . 15778 1 1083 . 1 1 81 81 ASN CB C 13 40.412 0.029 . 1 . . . . 111 N CB . 15778 1 1084 . 1 1 81 81 ASN CG C 13 176.534 0.002 . 1 . . . . 111 N CG . 15778 1 1085 . 1 1 81 81 ASN N N 15 126.229 0.015 . 1 . . . . 111 N N . 15778 1 1086 . 1 1 81 81 ASN ND2 N 15 111.755 0.012 . 1 . . . . 111 N ND2 . 15778 1 1087 . 1 1 82 82 GLY H H 1 7.984 0.003 . 1 . . . . 112 G HN . 15778 1 1088 . 1 1 82 82 GLY HA2 H 1 4.457 0.004 . 2 . . . . 112 G HA1 . 15778 1 1089 . 1 1 82 82 GLY HA3 H 1 3.847 0.004 . 2 . . . . 112 G HA2 . 15778 1 1090 . 1 1 82 82 GLY C C 13 171.875 0.000 . 1 . . . . 112 G C . 15778 1 1091 . 1 1 82 82 GLY CA C 13 43.303 0.036 . 1 . . . . 112 G CA . 15778 1 1092 . 1 1 82 82 GLY N N 15 110.894 0.103 . 1 . . . . 112 G N . 15778 1 1093 . 1 1 83 83 PRO HA H 1 4.609 0.003 . 1 . . . . 113 P HA . 15778 1 1094 . 1 1 83 83 PRO HB2 H 1 2.302 0.004 . 2 . . . . 113 P HB1 . 15778 1 1095 . 1 1 83 83 PRO HB3 H 1 1.984 0.005 . 2 . . . . 113 P HB2 . 15778 1 1096 . 1 1 83 83 PRO HD2 H 1 4.001 0.005 . 2 . . . . 113 P HD1 . 15778 1 1097 . 1 1 83 83 PRO HD3 H 1 3.633 0.006 . 2 . . . . 113 P HD2 . 15778 1 1098 . 1 1 83 83 PRO HG2 H 1 2.237 0.006 . 2 . . . . 113 P HG1 . 15778 1 1099 . 1 1 83 83 PRO HG3 H 1 1.895 0.005 . 2 . . . . 113 P HG2 . 15778 1 1100 . 1 1 83 83 PRO C C 13 178.327 0.002 . 1 . . . . 113 P C . 15778 1 1101 . 1 1 83 83 PRO CA C 13 63.342 0.109 . 1 . . . . 113 P CA . 15778 1 1102 . 1 1 83 83 PRO CB C 13 32.232 0.079 . 1 . . . . 113 P CB . 15778 1 1103 . 1 1 83 83 PRO CD C 13 49.358 0.028 . 1 . . . . 113 P CD . 15778 1 1104 . 1 1 83 83 PRO CG C 13 26.919 0.038 . 1 . . . . 113 P CG . 15778 1 1105 . 1 1 84 84 GLY H H 1 8.939 0.002 . 1 . . . . 114 G HN . 15778 1 1106 . 1 1 84 84 GLY HA2 H 1 4.055 0.005 . 2 . . . . 114 G HA1 . 15778 1 1107 . 1 1 84 84 GLY HA3 H 1 3.192 0.005 . 2 . . . . 114 G HA2 . 15778 1 1108 . 1 1 84 84 GLY C C 13 172.587 0.018 . 1 . . . . 114 G C . 15778 1 1109 . 1 1 84 84 GLY CA C 13 44.667 0.065 . 1 . . . . 114 G CA . 15778 1 1110 . 1 1 84 84 GLY N N 15 109.324 0.140 . 1 . . . . 114 G N . 15778 1 1111 . 1 1 85 85 LYS H H 1 9.550 0.003 . 1 . . . . 115 K HN . 15778 1 1112 . 1 1 85 85 LYS HA H 1 4.527 0.004 . 1 . . . . 115 K HA . 15778 1 1113 . 1 1 85 85 LYS HB2 H 1 1.888 0.004 . 2 . . . . 115 K HB1 . 15778 1 1114 . 1 1 85 85 LYS HB3 H 1 1.703 0.007 . 2 . . . . 115 K HB2 . 15778 1 1115 . 1 1 85 85 LYS HD2 H 1 1.679 0.008 . 2 . . . . 115 K HD# . 15778 1 1116 . 1 1 85 85 LYS HD3 H 1 1.679 0.008 . 2 . . . . 115 K HD# . 15778 1 1117 . 1 1 85 85 LYS HE2 H 1 2.998 0.003 . 2 . . . . 115 K HE# . 15778 1 1118 . 1 1 85 85 LYS HE3 H 1 2.998 0.003 . 2 . . . . 115 K HE# . 15778 1 1119 . 1 1 85 85 LYS HG2 H 1 1.460 0.006 . 2 . . . . 115 K HG# . 15778 1 1120 . 1 1 85 85 LYS HG3 H 1 1.460 0.006 . 2 . . . . 115 K HG# . 15778 1 1121 . 1 1 85 85 LYS C C 13 175.690 0.009 . 1 . . . . 115 K C . 15778 1 1122 . 1 1 85 85 LYS CA C 13 56.251 0.019 . 1 . . . . 115 K CA . 15778 1 1123 . 1 1 85 85 LYS CB C 13 34.217 0.047 . 1 . . . . 115 K CB . 15778 1 1124 . 1 1 85 85 LYS CD C 13 28.925 0.076 . 1 . . . . 115 K CD . 15778 1 1125 . 1 1 85 85 LYS CE C 13 42.441 0.009 . 1 . . . . 115 K CE . 15778 1 1126 . 1 1 85 85 LYS CG C 13 24.752 0.058 . 1 . . . . 115 K CG . 15778 1 1127 . 1 1 85 85 LYS N N 15 119.240 0.095 . 1 . . . . 115 K N . 15778 1 1128 . 1 1 86 86 THR H H 1 7.327 0.003 . 1 . . . . 116 T HN . 15778 1 1129 . 1 1 86 86 THR HA H 1 3.572 0.007 . 1 . . . . 116 T HA . 15778 1 1130 . 1 1 86 86 THR HB H 1 4.077 0.003 . 1 . . . . 116 T HB . 15778 1 1131 . 1 1 86 86 THR HG21 H 1 0.870 0.005 . 1 . . . . 116 T HG2# . 15778 1 1132 . 1 1 86 86 THR HG22 H 1 0.870 0.005 . 1 . . . . 116 T HG2# . 15778 1 1133 . 1 1 86 86 THR HG23 H 1 0.870 0.005 . 1 . . . . 116 T HG2# . 15778 1 1134 . 1 1 86 86 THR C C 13 170.519 0.043 . 1 . . . . 116 T C . 15778 1 1135 . 1 1 86 86 THR CA C 13 59.094 0.051 . 1 . . . . 116 T CA . 15778 1 1136 . 1 1 86 86 THR CB C 13 68.191 0.256 . 1 . . . . 116 T CB . 15778 1 1137 . 1 1 86 86 THR CG2 C 13 19.073 0.022 . 1 . . . . 116 T CG2 . 15778 1 1138 . 1 1 86 86 THR N N 15 113.403 0.042 . 1 . . . . 116 T N . 15778 1 1139 . 1 1 87 87 ASN H H 1 8.035 0.003 . 1 . . . . 117 N HN . 15778 1 1140 . 1 1 87 87 ASN HA H 1 4.914 0.006 . 1 . . . . 117 N HA . 15778 1 1141 . 1 1 87 87 ASN HB2 H 1 2.756 0.005 . 2 . . . . 117 N HB1 . 15778 1 1142 . 1 1 87 87 ASN HB3 H 1 2.584 0.005 . 2 . . . . 117 N HB2 . 15778 1 1143 . 1 1 87 87 ASN HD21 H 1 8.267 0.002 . 2 . . . . 117 N HD21 . 15778 1 1144 . 1 1 87 87 ASN HD22 H 1 6.852 0.007 . 2 . . . . 117 N HD22 . 15778 1 1145 . 1 1 87 87 ASN C C 13 175.798 0.039 . 1 . . . . 117 N C . 15778 1 1146 . 1 1 87 87 ASN CA C 13 52.062 0.046 . 1 . . . . 117 N CA . 15778 1 1147 . 1 1 87 87 ASN CB C 13 40.563 0.011 . 1 . . . . 117 N CB . 15778 1 1148 . 1 1 87 87 ASN CG C 13 176.931 0.003 . 1 . . . . 117 N CG . 15778 1 1149 . 1 1 87 87 ASN N N 15 118.907 0.084 . 1 . . . . 117 N N . 15778 1 1150 . 1 1 87 87 ASN ND2 N 15 112.788 0.070 . 1 . . . . 117 N ND2 . 15778 1 1151 . 1 1 88 88 GLU H H 1 8.362 0.004 . 1 . . . . 118 E HN . 15778 1 1152 . 1 1 88 88 GLU HA H 1 4.116 0.004 . 1 . . . . 118 E HA . 15778 1 1153 . 1 1 88 88 GLU HB2 H 1 2.191 0.003 . 2 . . . . 118 E HB1 . 15778 1 1154 . 1 1 88 88 GLU HB3 H 1 1.799 0.003 . 2 . . . . 118 E HB2 . 15778 1 1155 . 1 1 88 88 GLU HG2 H 1 2.289 0.003 . 2 . . . . 118 E HG1 . 15778 1 1156 . 1 1 88 88 GLU HG3 H 1 2.115 0.004 . 2 . . . . 118 E HG2 . 15778 1 1157 . 1 1 88 88 GLU C C 13 175.935 0.019 . 1 . . . . 118 E C . 15778 1 1158 . 1 1 88 88 GLU CA C 13 55.589 0.075 . 1 . . . . 118 E CA . 15778 1 1159 . 1 1 88 88 GLU CB C 13 29.435 0.071 . 1 . . . . 118 E CB . 15778 1 1160 . 1 1 88 88 GLU CG C 13 36.004 0.038 . 1 . . . . 118 E CG . 15778 1 1161 . 1 1 88 88 GLU N N 15 119.547 0.081 . 1 . . . . 118 E N . 15778 1 1162 . 1 1 89 89 TYR H H 1 7.918 0.003 . 1 . . . . 119 Y HN . 15778 1 1163 . 1 1 89 89 TYR HA H 1 4.639 0.005 . 1 . . . . 119 Y HA . 15778 1 1164 . 1 1 89 89 TYR HB2 H 1 2.927 0.004 . 2 . . . . 119 Y HB1 . 15778 1 1165 . 1 1 89 89 TYR HB3 H 1 2.771 0.004 . 2 . . . . 119 Y HB2 . 15778 1 1166 . 1 1 89 89 TYR HD1 H 1 7.217 0.006 . 3 . . . . 119 Y HD# . 15778 1 1167 . 1 1 89 89 TYR HD2 H 1 7.217 0.006 . 3 . . . . 119 Y HD# . 15778 1 1168 . 1 1 89 89 TYR HE1 H 1 6.814 0.002 . 3 . . . . 119 Y HE# . 15778 1 1169 . 1 1 89 89 TYR HE2 H 1 6.814 0.002 . 3 . . . . 119 Y HE# . 15778 1 1170 . 1 1 89 89 TYR C C 13 175.750 0.010 . 1 . . . . 119 Y C . 15778 1 1171 . 1 1 89 89 TYR CA C 13 59.270 0.044 . 1 . . . . 119 Y CA . 15778 1 1172 . 1 1 89 89 TYR CB C 13 38.274 0.051 . 1 . . . . 119 Y CB . 15778 1 1173 . 1 1 89 89 TYR CD1 C 13 133.008 0.1 . 1 . . . . 119 Y CD1 . 15778 1 1174 . 1 1 89 89 TYR CE1 C 13 118.275 0.1 . 1 . . . . 119 Y CE1 . 15778 1 1175 . 1 1 89 89 TYR N N 15 118.293 0.112 . 1 . . . . 119 Y N . 15778 1 1176 . 1 1 90 90 ALA H H 1 8.285 0.003 . 1 . . . . 120 A HN . 15778 1 1177 . 1 1 90 90 ALA HA H 1 4.273 0.004 . 1 . . . . 120 A HA . 15778 1 1178 . 1 1 90 90 ALA HB1 H 1 1.261 0.003 . 1 . . . . 120 A HB# . 15778 1 1179 . 1 1 90 90 ALA HB2 H 1 1.261 0.003 . 1 . . . . 120 A HB# . 15778 1 1180 . 1 1 90 90 ALA HB3 H 1 1.261 0.003 . 1 . . . . 120 A HB# . 15778 1 1181 . 1 1 90 90 ALA C C 13 175.773 0.013 . 1 . . . . 120 A C . 15778 1 1182 . 1 1 90 90 ALA CA C 13 52.014 0.039 . 1 . . . . 120 A CA . 15778 1 1183 . 1 1 90 90 ALA CB C 13 19.920 0.026 . 1 . . . . 120 A CB . 15778 1 1184 . 1 1 90 90 ALA N N 15 126.212 0.003 . 1 . . . . 120 A N . 15778 1 1185 . 1 1 91 91 TYR H H 1 7.556 0.003 . 1 . . . . 121 Y HN . 15778 1 1186 . 1 1 91 91 TYR HA H 1 4.404 0.003 . 1 . . . . 121 Y HA . 15778 1 1187 . 1 1 91 91 TYR HB2 H 1 3.081 0.004 . 2 . . . . 121 Y HB1 . 15778 1 1188 . 1 1 91 91 TYR HB3 H 1 2.887 0.003 . 2 . . . . 121 Y HB2 . 15778 1 1189 . 1 1 91 91 TYR HD1 H 1 7.106 0.003 . 3 . . . . 121 Y HD# . 15778 1 1190 . 1 1 91 91 TYR HD2 H 1 7.106 0.003 . 3 . . . . 121 Y HD# . 15778 1 1191 . 1 1 91 91 TYR HE1 H 1 6.778 0.002 . 3 . . . . 121 Y HE# . 15778 1 1192 . 1 1 91 91 TYR HE2 H 1 6.778 0.002 . 3 . . . . 121 Y HE# . 15778 1 1193 . 1 1 91 91 TYR C C 13 180.328 0.000 . 1 . . . . 121 Y C . 15778 1 1194 . 1 1 91 91 TYR CA C 13 58.808 0.060 . 1 . . . . 121 Y CA . 15778 1 1195 . 1 1 91 91 TYR CB C 13 39.292 0.074 . 1 . . . . 121 Y CB . 15778 1 1196 . 1 1 91 91 TYR CD1 C 13 133.301 0.1 . 1 . . . . 121 Y CD1 . 15778 1 1197 . 1 1 91 91 TYR CE1 C 13 117.978 0.1 . 1 . . . . 121 Y CE1 . 15778 1 1198 . 1 1 91 91 TYR N N 15 124.421 0.135 . 1 . . . . 121 Y N . 15778 1 1199 . 2 2 1 1 ACE H1 H 1 2.079 0.001 . 1 . . . . 7 T H2# . 15778 1 1200 . 2 2 1 1 ACE H2 H 1 2.079 0.001 . 1 . . . . 7 T H2# . 15778 1 1201 . 2 2 1 1 ACE H3 H 1 2.079 0.001 . 1 . . . . 7 T H2# . 15778 1 1202 . 2 2 2 2 THR H H 1 8.201 0.002 . 1 . . . . 7 T HN . 15778 1 1203 . 2 2 2 2 THR HA H 1 4.340 0.002 . 1 . . . . 7 T HA . 15778 1 1204 . 2 2 2 2 THR HB H 1 4.172 0.009 . 1 . . . . 7 T HB . 15778 1 1205 . 2 2 2 2 THR HG21 H 1 1.176 0.001 . 1 . . . . 7 T HG2# . 15778 1 1206 . 2 2 2 2 THR HG22 H 1 1.176 0.001 . 1 . . . . 7 T HG2# . 15778 1 1207 . 2 2 2 2 THR HG23 H 1 1.176 0.001 . 1 . . . . 7 T HG2# . 15778 1 1208 . 2 2 3 3 THR H H 1 8.162 0.001 . 1 . . . . 8 T HN . 15778 1 1209 . 2 2 3 3 THR HA H 1 4.575 0.002 . 1 . . . . 8 T HA . 15778 1 1210 . 2 2 3 3 THR HB H 1 4.094 0.003 . 1 . . . . 8 T HB . 15778 1 1211 . 2 2 3 3 THR HG21 H 1 1.212 0.005 . 1 . . . . 8 T HG2# . 15778 1 1212 . 2 2 3 3 THR HG22 H 1 1.212 0.005 . 1 . . . . 8 T HG2# . 15778 1 1213 . 2 2 3 3 THR HG23 H 1 1.212 0.005 . 1 . . . . 8 T HG2# . 15778 1 1214 . 2 2 4 4 PRO HA H 1 4.157 0.002 . 1 . . . . 9 P HA . 15778 1 1215 . 2 2 4 4 PRO HB2 H 1 2.026 0.003 . 2 . . . . 9 P HB1 . 15778 1 1216 . 2 2 4 4 PRO HB3 H 1 1.88 0.003 . 4 . . . . 9 P HB2 . 15778 1 1217 . 2 2 4 4 PRO HD2 H 1 3.803 0.003 . 2 . . . . 9 P HD1 . 15778 1 1218 . 2 2 4 4 PRO HD3 H 1 3.592 0.003 . 2 . . . . 9 P HD2 . 15778 1 1219 . 2 2 4 4 PRO HG2 H 1 1.883 0.002 . 4 . . . . 9 P HG# . 15778 1 1220 . 2 2 4 4 PRO HG3 H 1 1.883 0.002 . 4 . . . . 9 P HG# . 15778 1 1221 . 2 2 5 5 ASP H H 1 7.817 0.003 . 1 . . . . 10 D HN . 15778 1 1222 . 2 2 5 5 ASP HA H 1 4.379 0.003 . 1 . . . . 10 D HA . 15778 1 1223 . 2 2 5 5 ASP HB2 H 1 2.776 0.003 . 2 . . . . 10 D HB1 . 15778 1 1224 . 2 2 5 5 ASP HB3 H 1 2.510 0.002 . 2 . . . . 10 D HB2 . 15778 1 1225 . 2 2 6 6 TYS H H 1 8.140 0.002 . 1 . . . . 11 Y HN . 15778 1 1226 . 2 2 6 6 TYS HA H 1 4.465 0.004 . 1 . . . . 11 Y HA . 15778 1 1227 . 2 2 6 6 TYS HB2 H 1 3.452 0.003 . 2 . . . . 11 Y HB1 . 15778 1 1228 . 2 2 6 6 TYS HB3 H 1 2.763 0.003 . 2 . . . . 11 Y HB2 . 15778 1 1229 . 2 2 6 6 TYS HD1 H 1 6.617 0.002 . 3 . . . . 11 Y HD# . 15778 1 1230 . 2 2 6 6 TYS HD2 H 1 6.617 0.002 . 3 . . . . 11 Y HD# . 15778 1 1231 . 2 2 6 6 TYS HE1 H 1 6.900 0.002 . 3 . . . . 11 Y HE# . 15778 1 1232 . 2 2 6 6 TYS HE2 H 1 6.900 0.002 . 3 . . . . 11 Y HE# . 15778 1 1233 . 2 2 7 7 GLY H H 1 8.270 0.003 . 1 . . . . 12 G HN . 15778 1 1234 . 2 2 7 7 GLY HA2 H 1 4.156 0.002 . 2 . . . . 12 G HA1 . 15778 1 1235 . 2 2 7 7 GLY HA3 H 1 4.090 0.004 . 2 . . . . 12 G HA2 . 15778 1 1236 . 2 2 8 8 HIS H H 1 7.288 0.002 . 1 . . . . 13 H HN . 15778 1 1237 . 2 2 8 8 HIS HA H 1 4.681 0.002 . 1 . . . . 13 H HA . 15778 1 1238 . 2 2 8 8 HIS HB2 H 1 3.272 0.004 . 2 . . . . 13 H HB1 . 15778 1 1239 . 2 2 8 8 HIS HB3 H 1 3.209 0.003 . 2 . . . . 13 H HB2 . 15778 1 1240 . 2 2 8 8 HIS HD2 H 1 7.264 0.001 . 1 . . . . 13 H HD2 . 15778 1 1241 . 2 2 8 8 HIS HE1 H 1 8.409 0.001 . 1 . . . . 13 H HE1 . 15778 1 1242 . 2 2 9 9 TYS H H 1 8.965 0.001 . 1 . . . . 14 Y HN . 15778 1 1243 . 2 2 9 9 TYS HA H 1 4.647 0.002 . 1 . . . . 14 Y HA . 15778 1 1244 . 2 2 9 9 TYS HB2 H 1 3.288 0.004 . 2 . . . . 14 Y HB1 . 15778 1 1245 . 2 2 9 9 TYS HB3 H 1 3.125 0.002 . 2 . . . . 14 Y HB2 . 15778 1 1246 . 2 2 9 9 TYS HD1 H 1 7.827 0.002 . 3 . . . . 14 Y HD# . 15778 1 1247 . 2 2 9 9 TYS HD2 H 1 7.827 0.002 . 3 . . . . 14 Y HD# . 15778 1 1248 . 2 2 9 9 TYS HE1 H 1 7.463 0.002 . 3 . . . . 14 Y HE# . 15778 1 1249 . 2 2 9 9 TYS HE2 H 1 7.463 0.002 . 3 . . . . 14 Y HE# . 15778 1 1250 . 2 2 10 10 ASP H H 1 8.006 0.002 . 1 . . . . 15 D HN . 15778 1 1251 . 2 2 10 10 ASP HA H 1 4.682 0.001 . 1 . . . . 15 D HA . 15778 1 1252 . 2 2 10 10 ASP HB2 H 1 2.883 0.002 . 2 . . . . 15 D HB1 . 15778 1 1253 . 2 2 10 10 ASP HB3 H 1 2.023 0.002 . 2 . . . . 15 D HB2 . 15778 1 1254 . 2 2 11 11 ASP H H 1 8.572 0.002 . 1 . . . . 16 D HN . 15778 1 1255 . 2 2 11 11 ASP HA H 1 4.790 0.009 . 1 . . . . 16 D HA . 15778 1 1256 . 2 2 11 11 ASP HB2 H 1 2.849 0.006 . 2 . . . . 16 D HB1 . 15778 1 1257 . 2 2 11 11 ASP HB3 H 1 2.741 0.003 . 2 . . . . 16 D HB2 . 15778 1 1258 . 2 2 12 12 LYS H H 1 9.221 0.002 . 1 . . . . 17 K HN . 15778 1 1259 . 2 2 12 12 LYS HA H 1 4.507 0.004 . 1 . . . . 17 K HA . 15778 1 1260 . 2 2 12 12 LYS HB2 H 1 1.905 0.002 . 2 . . . . 17 K HB# . 15778 1 1261 . 2 2 12 12 LYS HB3 H 1 1.905 0.002 . 2 . . . . 17 K HB# . 15778 1 1262 . 2 2 12 12 LYS HD2 H 1 1.697 0.002 . 2 . . . . 17 K HD# . 15778 1 1263 . 2 2 12 12 LYS HD3 H 1 1.697 0.002 . 2 . . . . 17 K HD# . 15778 1 1264 . 2 2 12 12 LYS HE2 H 1 3.026 0.001 . 2 . . . . 17 K HE# . 15778 1 1265 . 2 2 12 12 LYS HE3 H 1 3.026 0.001 . 2 . . . . 17 K HE# . 15778 1 1266 . 2 2 12 12 LYS HG2 H 1 1.526 0.005 . 2 . . . . 17 K HG1 . 15778 1 1267 . 2 2 12 12 LYS HG3 H 1 1.419 0.004 . 2 . . . . 17 K HG2 . 15778 1 1268 . 2 2 13 13 ASP H H 1 8.468 0.002 . 1 . . . . 18 D HN . 15778 1 1269 . 2 2 13 13 ASP HA H 1 4.680 0.002 . 1 . . . . 18 D HA . 15778 1 1270 . 2 2 13 13 ASP HB2 H 1 2.885 0.003 . 2 . . . . 18 D HB1 . 15778 1 1271 . 2 2 13 13 ASP HB3 H 1 2.468 0.003 . 2 . . . . 18 D HB2 . 15778 1 1272 . 2 2 14 14 THR H H 1 7.276 0.003 . 1 . . . . 19 T HN . 15778 1 1273 . 2 2 14 14 THR HA H 1 4.254 0.002 . 1 . . . . 19 T HA . 15778 1 1274 . 2 2 14 14 THR HB H 1 3.875 0.002 . 1 . . . . 19 T HB . 15778 1 1275 . 2 2 14 14 THR HG1 H 1 6.397 0.004 . 1 . . . . 19 T HG1 . 15778 1 1276 . 2 2 14 14 THR HG21 H 1 0.910 0.002 . 1 . . . . 19 T HG2# . 15778 1 1277 . 2 2 14 14 THR HG22 H 1 0.910 0.002 . 1 . . . . 19 T HG2# . 15778 1 1278 . 2 2 14 14 THR HG23 H 1 0.910 0.002 . 1 . . . . 19 T HG2# . 15778 1 1279 . 2 2 15 15 LEU H H 1 7.850 0.003 . 1 . . . . 20 L HN . 15778 1 1280 . 2 2 15 15 LEU HA H 1 4.254 0.002 . 1 . . . . 20 L HA . 15778 1 1281 . 2 2 15 15 LEU HB2 H 1 1.052 0.003 . 2 . . . . 20 L HB1 . 15778 1 1282 . 2 2 15 15 LEU HB3 H 1 0.041 0.003 . 2 . . . . 20 L HB2 . 15778 1 1283 . 2 2 15 15 LEU HD11 H 1 0.865 0.002 . 1 . . . . 20 L HD# . 15778 1 1284 . 2 2 15 15 LEU HD12 H 1 0.865 0.002 . 1 . . . . 20 L HD# . 15778 1 1285 . 2 2 15 15 LEU HD13 H 1 0.865 0.002 . 1 . . . . 20 L HD# . 15778 1 1286 . 2 2 15 15 LEU HD21 H 1 0.865 0.002 . 1 . . . . 20 L HD# . 15778 1 1287 . 2 2 15 15 LEU HD22 H 1 0.865 0.002 . 1 . . . . 20 L HD# . 15778 1 1288 . 2 2 15 15 LEU HD23 H 1 0.865 0.002 . 1 . . . . 20 L HD# . 15778 1 1289 . 2 2 15 15 LEU HG H 1 1.194 0.002 . 1 . . . . 20 L HG . 15778 1 1290 . 2 2 16 16 ASP H H 1 8.469 0.002 . 1 . . . . 21 D HN . 15778 1 1291 . 2 2 16 16 ASP HA H 1 5.389 0.002 . 1 . . . . 21 D HA . 15778 1 1292 . 2 2 16 16 ASP HB2 H 1 2.939 0.003 . 2 . . . . 21 D HB1 . 15778 1 1293 . 2 2 16 16 ASP HB3 H 1 2.431 0.003 . 2 . . . . 21 D HB2 . 15778 1 1294 . 2 2 17 17 LEU H H 1 9.076 0.002 . 1 . . . . 22 L HN . 15778 1 1295 . 2 2 17 17 LEU HA H 1 4.295 0.002 . 1 . . . . 22 L HA . 15778 1 1296 . 2 2 17 17 LEU HB2 H 1 1.620 0.004 . 2 . . . . 22 L HB1 . 15778 1 1297 . 2 2 17 17 LEU HB3 H 1 1.520 0.002 . 2 . . . . 22 L HB2 . 15778 1 1298 . 2 2 17 17 LEU HD11 H 1 0.603 0.002 . 2 . . . . 22 L HD1# . 15778 1 1299 . 2 2 17 17 LEU HD12 H 1 0.603 0.002 . 2 . . . . 22 L HD1# . 15778 1 1300 . 2 2 17 17 LEU HD13 H 1 0.603 0.002 . 2 . . . . 22 L HD1# . 15778 1 1301 . 2 2 17 17 LEU HD21 H 1 0.184 0.002 . 2 . . . . 22 L HD2# . 15778 1 1302 . 2 2 17 17 LEU HD22 H 1 0.184 0.002 . 2 . . . . 22 L HD2# . 15778 1 1303 . 2 2 17 17 LEU HD23 H 1 0.184 0.002 . 2 . . . . 22 L HD2# . 15778 1 1304 . 2 2 17 17 LEU HG H 1 1.521 0.005 . 1 . . . . 22 L HG . 15778 1 1305 . 2 2 18 18 ASN H H 1 8.767 0.002 . 1 . . . . 23 N HN . 15778 1 1306 . 2 2 18 18 ASN HA H 1 4.722 0.002 . 1 . . . . 23 N HA . 15778 1 1307 . 2 2 18 18 ASN HB2 H 1 2.844 0.004 . 2 . . . . 23 N HB1 . 15778 1 1308 . 2 2 18 18 ASN HB3 H 1 2.786 0.003 . 2 . . . . 23 N HB2 . 15778 1 1309 . 2 2 18 18 ASN HD21 H 1 7.840 0.002 . 2 . . . . 23 N HD21 . 15778 1 1310 . 2 2 18 18 ASN HD22 H 1 6.929 0.002 . 2 . . . . 23 N HD22 . 15778 1 1311 . 2 2 19 19 THR H H 1 7.833 0.004 . 1 . . . . 24 T HN . 15778 1 1312 . 2 2 19 19 THR HA H 1 4.526 0.006 . 1 . . . . 24 T HA . 15778 1 1313 . 2 2 19 19 THR HB H 1 4.121 0.002 . 1 . . . . 24 T HB . 15778 1 1314 . 2 2 19 19 THR HG21 H 1 1.232 0.003 . 1 . . . . 24 T HG2# . 15778 1 1315 . 2 2 19 19 THR HG22 H 1 1.232 0.003 . 1 . . . . 24 T HG2# . 15778 1 1316 . 2 2 19 19 THR HG23 H 1 1.232 0.003 . 1 . . . . 24 T HG2# . 15778 1 1317 . 2 2 20 20 PRO HA H 1 4.437 0.003 . 1 . . . . 25 P HA . 15778 1 1318 . 2 2 20 20 PRO HB2 H 1 2.275 0.001 . 2 . . . . 25 P HB1 . 15778 1 1319 . 2 2 20 20 PRO HB3 H 1 1.889 0.006 . 2 . . . . 25 P HB2 . 15778 1 1320 . 2 2 20 20 PRO HD2 H 1 3.847 0.003 . 2 . . . . 25 P HD1 . 15778 1 1321 . 2 2 20 20 PRO HD3 H 1 3.674 0.003 . 2 . . . . 25 P HD2 . 15778 1 1322 . 2 2 20 20 PRO HG2 H 1 2.038 0.001 . 2 . . . . 25 P HG1 . 15778 1 1323 . 2 2 20 20 PRO HG3 H 1 1.976 0.009 . 2 . . . . 25 P HG2 . 15778 1 1324 . 2 2 21 21 VAL H H 1 8.202 0.003 . 1 . . . . 26 V HN . 15778 1 1325 . 2 2 21 21 VAL HA H 1 4.012 0.003 . 1 . . . . 26 V HA . 15778 1 1326 . 2 2 21 21 VAL HB H 1 2.002 0.003 . 1 . . . . 26 V HB . 15778 1 1327 . 2 2 21 21 VAL HG11 H 1 0.908 0.003 . 2 . . . . 26 V HG# . 15778 1 1328 . 2 2 21 21 VAL HG12 H 1 0.908 0.003 . 2 . . . . 26 V HG# . 15778 1 1329 . 2 2 21 21 VAL HG13 H 1 0.908 0.003 . 2 . . . . 26 V HG# . 15778 1 1330 . 2 2 21 21 VAL HG21 H 1 0.881 0.005 . 2 . . . . 26 V HG# . 15778 1 1331 . 2 2 21 21 VAL HG22 H 1 0.881 0.005 . 2 . . . . 26 V HG# . 15778 1 1332 . 2 2 21 21 VAL HG23 H 1 0.881 0.005 . 2 . . . . 26 V HG# . 15778 1 1333 . 2 2 22 22 ASP H H 1 8.358 0.003 . 1 . . . . 27 D HN . 15778 1 1334 . 2 2 22 22 ASP HA H 1 4.561 0.001 . 1 . . . . 27 D HA . 15778 1 1335 . 2 2 22 22 ASP HB2 H 1 2.684 0.007 . 2 . . . . 27 D HB1 . 15778 1 1336 . 2 2 22 22 ASP HB3 H 1 2.599 0.003 . 2 . . . . 27 D HB2 . 15778 1 1337 . 2 2 23 23 LYS H H 1 8.271 0.002 . 1 . . . . 28 K HN . 15778 1 1338 . 2 2 23 23 LYS HA H 1 4.239 0.007 . 1 . . . . 28 K HA . 15778 1 1339 . 2 2 23 23 LYS HB2 H 1 1.896 0.001 . 2 . . . . 28 K HB# . 15778 1 1340 . 2 2 23 23 LYS HB3 H 1 1.80 0.020 . 2 . . . . 28 K HB# . 15778 1 1341 . 2 2 23 23 LYS HD2 H 1 1.72 0.020 . 2 . . . . 28 K HD# . 15778 1 1342 . 2 2 23 23 LYS HD3 H 1 1.72 0.020 . 2 . . . . 28 K HD# . 15778 1 1343 . 2 2 23 23 LYS HE2 H 1 2.968 0.005 . 2 . . . . 28 K HE# . 15778 1 1344 . 2 2 23 23 LYS HE3 H 1 2.968 0.005 . 2 . . . . 28 K HE# . 15778 1 1345 . 2 2 23 23 LYS HG2 H 1 1.38 0.020 . 2 . . . . 28 K HG# . 15778 1 1346 . 2 2 23 23 LYS HG3 H 1 1.38 0.020 . 2 . . . . 28 K HG# . 15778 1 1347 . 2 2 24 24 NH2 HN1 H 1 7.626 0.001 . 2 . . . . 28 K HN1 . 15778 1 1348 . 2 2 24 24 NH2 HN2 H 1 7.095 0.002 . 2 . . . . 28 K HN2 . 15778 1 stop_ save_