data_6581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6581 _Entry.Title ; Sequence-specific 1H, 13C and 15N resonance assignments of hemopoietic cell kinase SH3 domains in complex with a synthetic peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-05 _Entry.Accession_date 2005-04-05 _Entry.Last_release_date 2007-02-07 _Entry.Original_release_date 2007-02-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Holger Schmidt . . . 6581 2 Matthias Stoldt . . . 6581 3 Tuyen Tran . . . 6581 4 Silke Hoffmann . . . 6581 5 Dieter Willbold . . . 6581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 584 6581 '13C chemical shifts' 358 6581 '15N chemical shifts' 91 6581 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 1 . . 2007-02-07 2005-04-05 original author . 6581 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6581 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17141806 _Citation.Full_citation . _Citation.Title ; Solution structure of a Hck SH3 Domain Ligand Complex Reveals Novel Interaction Modes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 365 _Citation.Journal_issue 5 _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 1517 _Citation.Page_last 1532 _Citation.Year 2007 _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 Holger Schmidt . . . 6581 1 2 Silke Hoffmann . . . 6581 1 3 Tuyen Tran . . . 6581 1 4 Matthias Stoldt . . . 6581 1 5 Thomas Stangler . . . 6581 1 6 Katja Wiesehan . . . 6581 1 7 Dieter Willbold . . . 6581 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'human Hck' 6581 1 'SH3-ligand interaction' 6581 1 'Src-type tyrosine kinase' 6581 1 'NMR assignment' 6581 1 'complex structure' 6581 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HckSH3-PD1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HckSH3-PD1 _Assembly.Entry_ID 6581 _Assembly.ID 1 _Assembly.Name 'Hematopoetic cell kinase SH3 domain - peptide complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 10876 _Assembly.Enzyme_commission_number 2.7.1.112 _Assembly.Details ; The first residue of the peptide PD1 named Ac_H corresponds to acetylated HIS, the last residue L_HN2 corresponds to amidated LEU. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6581 1 stop_ 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 'Hck SH3' 1 $HckSH3 . . . native . . . . . 6581 1 2 peptide 2 $PD1 . . . native . . . . . 6581 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hematopoetic cell kinase SH3 domain - peptide complex' system 6581 1 HckSH3-PD1 abbreviation 6581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HckSH3 _Entity.Sf_category entity _Entity.Sf_framecode HckSH3 _Entity.Entry_ID 6581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hematopoetic cell kinase SH3 domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSPGPNSHNSNTPGIRE AGSEDIIVVALYDYEAIHHE DLSFQKGDQMVVLEESGEWW KARSLATRKEGYIPSNYVAR VDSLET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; AA sequence 61-141 of the SH3 domain of human Hck, 5 additional residues attached to the N-terminus. ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P08631 . 'Tyrosine-protein kinase HCK (Hemopoietic cell kinase) (p59-HCK/p60-HCK)' . . . . . 94.19 526 100.00 100.00 3.39e-41 . . . . 6581 1 . . REF XP_514571 . 'PREDICTED: hemopoietic cell kinase [Pan troglodytes]' . . . . . 94.19 635 98.77 100.00 2.22e-40 . . . . 6581 1 . . REF NP_002101 . 'hemopoietic cell kinase isoform p61HCK [Homo sapiens]' . . . . . 94.19 526 100.00 100.00 3.39e-41 . . . . 6581 1 . . GenBank AAI08931 . 'Hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 526 100.00 100.00 3.39e-41 . . . . 6581 1 . . GenBank AAH94847 . 'Hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 526 100.00 100.00 3.39e-41 . . . . 6581 1 . . GenBank AAH14435 . 'Hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 526 100.00 100.00 3.39e-41 . . . . 6581 1 . . GenBank AAA52644 . 'protein-tyrosine kinase' . . . . . 94.19 505 100.00 100.00 3.20e-41 . . . . 6581 1 . . GenBank AAA52643 . 'protein-tyrosine kinase' . . . . . 94.19 505 100.00 100.00 3.28e-41 . . . . 6581 1 . . EMBL CAI22967 . 'hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 504 98.77 98.77 2.41e-39 . . . . 6581 1 . . EMBL CAI22966 . 'hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 505 100.00 100.00 3.20e-41 . . . . 6581 1 . . EMBL CAI19695 . 'hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 504 98.77 98.77 2.41e-39 . . . . 6581 1 . . EMBL CAI19694 . 'hemopoietic cell kinase [Homo sapiens]' . . . . . 94.19 505 100.00 100.00 3.20e-41 . . . . 6581 1 . . DBJ BAG60878 . 'unnamed protein product [Homo sapiens]' . . . . . 94.19 505 100.00 100.00 3.20e-41 . . . . 6581 1 . . DBJ BAF83617 . 'unnamed protein product [Homo sapiens]' . . . . . 94.19 506 100.00 100.00 3.23e-41 . . . . 6581 1 . . DBJ BAB15482 . 'unnamed protein product [Homo sapiens]' . . . . . 94.19 505 100.00 100.00 2.87e-41 . . . . 6581 1 . . PDB 5HCK . 'Human Hck Sh3 Domain, Nmr, Minimized Average Structure' . . . . . 81.40 72 100.00 100.00 3.02e-33 . . . . 6581 1 . . PDB 4HCK . 'Human Hck Sh3 Domain, Nmr, 25 Structures' . . . . . 81.40 72 100.00 100.00 3.02e-33 . . . . 6581 1 . . PDB 2OJ2 . 'Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)' . . . . . 100.00 86 100.00 100.00 1.94e-43 . . . . 6581 1 . . PDB 2OI3 . 'Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)' . . . . . 100.00 86 100.00 100.00 1.94e-43 . . . . 6581 1 . . PDB 2HCK . 'Src Family Kinase Hck-Quercetin Complex' . . . . . 73.26 438 100.00 100.00 1.48e-29 . . . . 6581 1 . . PDB 2C0T . 'Src Family Kinase Hck With Bound Inhibitor A-641359' . . . . . 70.93 454 100.00 100.00 2.36e-28 . . . . 6581 1 . . PDB 2C0O . 'Src Family Kinase Hck With Bound Inhibitor A-770041' . . . . . 70.93 454 100.00 100.00 2.36e-28 . . . . 6581 1 . . PDB 2C0I . 'Src Family Kinase Hck With Bound Inhibitor A-420983' . . . . . 70.93 454 100.00 100.00 2.36e-28 . . . . 6581 1 . . PDB 1QCF . 'Crystal Structure Of Hck In Complex With A Src Family- Selective Tyrosine Kinase Inhibitor' . . . . . 70.93 454 100.00 100.00 2.36e-28 . . . . 6581 1 . . PDB 1BU1 . 'Src Family Kinase Hck Sh3 Domain' . . . . . 66.28 57 100.00 100.00 6.64e-26 . . . . 6581 1 . . PDB 1AD5 . 'Src Family Kinase Hck-Amp-Pnp Complex' . . . . . 73.26 438 100.00 100.00 1.48e-29 . . . . 6581 1 . . BMRB 4122 . 'Hematopoietic cell kinase' . . . . . 81.40 72 100.00 100.00 3.02e-33 . . . . 6581 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hematopoetic cell kinase SH3 domain' common 6581 1 HckSH3 abbreviation 6581 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 . GLY . 6581 1 2 . PRO . 6581 1 3 . LEU . 6581 1 4 . GLY . 6581 1 5 . SER . 6581 1 6 . PRO . 6581 1 7 . GLY . 6581 1 8 . PRO . 6581 1 9 . ASN . 6581 1 10 . SER . 6581 1 11 . HIS . 6581 1 12 . ASN . 6581 1 13 . SER . 6581 1 14 . ASN . 6581 1 15 . THR . 6581 1 16 . PRO . 6581 1 17 . GLY . 6581 1 18 . ILE . 6581 1 19 . ARG . 6581 1 20 . GLU . 6581 1 21 . ALA . 6581 1 22 . GLY . 6581 1 23 . SER . 6581 1 24 . GLU . 6581 1 25 . ASP . 6581 1 26 . ILE . 6581 1 27 . ILE . 6581 1 28 . VAL . 6581 1 29 . VAL . 6581 1 30 . ALA . 6581 1 31 . LEU . 6581 1 32 . TYR . 6581 1 33 . ASP . 6581 1 34 . TYR . 6581 1 35 . GLU . 6581 1 36 . ALA . 6581 1 37 . ILE . 6581 1 38 . HIS . 6581 1 39 . HIS . 6581 1 40 . GLU . 6581 1 41 . ASP . 6581 1 42 . LEU . 6581 1 43 . SER . 6581 1 44 . PHE . 6581 1 45 . GLN . 6581 1 46 . LYS . 6581 1 47 . GLY . 6581 1 48 . ASP . 6581 1 49 . GLN . 6581 1 50 . MET . 6581 1 51 . VAL . 6581 1 52 . VAL . 6581 1 53 . LEU . 6581 1 54 . GLU . 6581 1 55 . GLU . 6581 1 56 . SER . 6581 1 57 . GLY . 6581 1 58 . GLU . 6581 1 59 . TRP . 6581 1 60 . TRP . 6581 1 61 . LYS . 6581 1 62 . ALA . 6581 1 63 . ARG . 6581 1 64 . SER . 6581 1 65 . LEU . 6581 1 66 . ALA . 6581 1 67 . THR . 6581 1 68 . ARG . 6581 1 69 . LYS . 6581 1 70 . GLU . 6581 1 71 . GLY . 6581 1 72 . TYR . 6581 1 73 . ILE . 6581 1 74 . PRO . 6581 1 75 . SER . 6581 1 76 . ASN . 6581 1 77 . TYR . 6581 1 78 . VAL . 6581 1 79 . ALA . 6581 1 80 . ARG . 6581 1 81 . VAL . 6581 1 82 . ASP . 6581 1 83 . SER . 6581 1 84 . LEU . 6581 1 85 . GLU . 6581 1 86 . THR . 6581 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 . GLY 1 1 6581 1 . PRO 2 2 6581 1 . LEU 3 3 6581 1 . GLY 4 4 6581 1 . SER 5 5 6581 1 . PRO 6 6 6581 1 . GLY 7 7 6581 1 . PRO 8 8 6581 1 . ASN 9 9 6581 1 . SER 10 10 6581 1 . HIS 11 11 6581 1 . ASN 12 12 6581 1 . SER 13 13 6581 1 . ASN 14 14 6581 1 . THR 15 15 6581 1 . PRO 16 16 6581 1 . GLY 17 17 6581 1 . ILE 18 18 6581 1 . ARG 19 19 6581 1 . GLU 20 20 6581 1 . ALA 21 21 6581 1 . GLY 22 22 6581 1 . SER 23 23 6581 1 . GLU 24 24 6581 1 . ASP 25 25 6581 1 . ILE 26 26 6581 1 . ILE 27 27 6581 1 . VAL 28 28 6581 1 . VAL 29 29 6581 1 . ALA 30 30 6581 1 . LEU 31 31 6581 1 . TYR 32 32 6581 1 . ASP 33 33 6581 1 . TYR 34 34 6581 1 . GLU 35 35 6581 1 . ALA 36 36 6581 1 . ILE 37 37 6581 1 . HIS 38 38 6581 1 . HIS 39 39 6581 1 . GLU 40 40 6581 1 . ASP 41 41 6581 1 . LEU 42 42 6581 1 . SER 43 43 6581 1 . PHE 44 44 6581 1 . GLN 45 45 6581 1 . LYS 46 46 6581 1 . GLY 47 47 6581 1 . ASP 48 48 6581 1 . GLN 49 49 6581 1 . MET 50 50 6581 1 . VAL 51 51 6581 1 . VAL 52 52 6581 1 . LEU 53 53 6581 1 . GLU 54 54 6581 1 . GLU 55 55 6581 1 . SER 56 56 6581 1 . GLY 57 57 6581 1 . GLU 58 58 6581 1 . TRP 59 59 6581 1 . TRP 60 60 6581 1 . LYS 61 61 6581 1 . ALA 62 62 6581 1 . ARG 63 63 6581 1 . SER 64 64 6581 1 . LEU 65 65 6581 1 . ALA 66 66 6581 1 . THR 67 67 6581 1 . ARG 68 68 6581 1 . LYS 69 69 6581 1 . GLU 70 70 6581 1 . GLY 71 71 6581 1 . TYR 72 72 6581 1 . ILE 73 73 6581 1 . PRO 74 74 6581 1 . SER 75 75 6581 1 . ASN 76 76 6581 1 . TYR 77 77 6581 1 . VAL 78 78 6581 1 . ALA 79 79 6581 1 . ARG 80 80 6581 1 . VAL 81 81 6581 1 . ASP 82 82 6581 1 . SER 83 83 6581 1 . LEU 84 84 6581 1 . GLU 85 85 6581 1 . THR 86 86 6581 1 stop_ save_ save_PD1 _Entity.Sf_category entity _Entity.Sf_framecode PD1 _Entity.Entry_ID 6581 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'PD1 peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XHSKYPLPPLPSLX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1389 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Synthetic peptide of 12 amino acids with its N-and C-terminal ends being acetylated and amidated, respectively. This peptide was identified as high affinity ligand of HckSH3 from screening a phage displayed peptide library Peptide PD1 was purchased as reversed phase high performance liquid chromatography purified product (Jerini BioTools GmbH, Berlin, Germany). Identity was confirmed by matrix assisted laser desorption ionization time of flight mass spectrometry (MALDI-TOF-MS) ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PD1 peptide' common 6581 2 PD1 abbreviation 6581 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 . ACE . 6581 2 2 . HIS . 6581 2 3 . SER . 6581 2 4 . LYS . 6581 2 5 . TYR . 6581 2 6 . PRO . 6581 2 7 . LEU . 6581 2 8 . PRO . 6581 2 9 . PRO . 6581 2 10 . LEU . 6581 2 11 . PRO . 6581 2 12 . SER . 6581 2 13 . LEU . 6581 2 14 . NH2 . 6581 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 6581 2 . HIS 2 2 6581 2 . SER 3 3 6581 2 . LYS 4 4 6581 2 . TYR 5 5 6581 2 . PRO 6 6 6581 2 . LEU 7 7 6581 2 . PRO 8 8 6581 2 . PRO 9 9 6581 2 . LEU 10 10 6581 2 . PRO 11 11 6581 2 . SER 12 12 6581 2 . LEU 13 13 6581 2 . NH2 14 14 6581 2 stop_ save_ save_ACE _Entity.Sf_category entity _Entity.Sf_framecode ACE _Entity.Entry_ID 6581 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ACE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ACE _Entity.Nonpolymer_comp_label $chem_comp_ACE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ACE . 6581 3 stop_ save_ save_NH2 _Entity.Sf_category entity _Entity.Sf_framecode NH2 _Entity.Entry_ID 6581 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name NH2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NH2 _Entity.Nonpolymer_comp_label $chem_comp_NH2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . NH2 . 6581 4 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 6581 _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 $HckSH3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6581 1 2 2 $PD1 . . . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6581 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 6581 _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 $HckSH3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pGEX6P2 . . . . . . 6581 1 2 2 $PD1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6581 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 6581 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:18:16 2011 ; _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 O=CC SMILES ACDLabs 10.04 6581 ACE CC=O SMILES_CANONICAL CACTVS 3.341 6581 ACE CC=O SMILES CACTVS 3.341 6581 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6581 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 6581 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 6581 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 6581 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 6581 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6581 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 . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 6581 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 6581 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 6581 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 6581 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 6581 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 6581 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 6581 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 . 6581 ACE 2 . SING C CH3 no N 2 . 6581 ACE 3 . SING C H no N 3 . 6581 ACE 4 . SING CH3 H1 no N 4 . 6581 ACE 5 . SING CH3 H2 no N 5 . 6581 ACE 6 . SING CH3 H3 no N 6 . 6581 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 6581 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 13:59:18 2011 ; _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 N SMILES ACDLabs 10.04 6581 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 6581 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6581 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6581 NH2 [NH2] SMILES CACTVS 3.341 6581 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6581 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6581 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 6581 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6581 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 6581 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6581 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6581 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 . 6581 NH2 2 . SING N HN2 no N 2 . 6581 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 6581 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'hematopoetic cell kinase SH3 domain' '[U-13C; U-15N]' . . 1 $HckSH3 . . 1.3 . . mM . . . . 6581 1 2 'PD1 peptide' . . . 2 $PD1 . . 1.3 . . mM . . . . 6581 1 3 KPO4 . . . . . . . 20 . . mM . . . . 6581 1 4 NaCl . . . . . . . 20 . . mM . . . . 6581 1 stop_ save_ ####################### # Sample conditions # ####################### save_ExpCondition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ExpCondition _Sample_condition_list.Entry_ID 6581 _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 pH 6.7 0.1 pH 6581 1 temperature 298 0.5 K 6581 1 pressure 1 . atm 6581 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model Unity_INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6581 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model Unity_INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6581 _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 NMR_spectrometer_1 VARIAN Unity_INOVA . 600 . . . 6581 1 2 NMR_spectrometer_2 VARIAN Unity_INOVA . 800 . . . 6581 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 6581 _Experiment_list.ID 1 _Experiment_list.Details . 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 N-HSQC . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 2 C-HSQC . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 3 HNCACB . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 4 C(CO)NH . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 5 H(CCO)NH . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 6 HNHA . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 7 HNCO . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 8 HCCH-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 9 HCCH-TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 10 N-NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 11 C-NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 12 'C/N-filtered/edited NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 13 'C/N-double filtered NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 14 'C/N-double filtered COSY' . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 15 'C/N-double filtered TOCSY' . . . . . . . . . . . 1 $sample_one . . . 1 $ExpCondition . . . . . . . . . . . . . . . . . . . . . 6581 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name C-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name N-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name C-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name 'C/N-filtered/edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 'C/N-double filtered NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name 'C/N-double filtered COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6581 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name 'C/N-double filtered TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6581 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6581 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449550 . . . 1 $entry_citation . . 1 $entry_citation 6581 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329242 . . . 1 $entry_citation . . 1 $entry_citation 6581 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_ChemShifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ChemShifts _Assigned_chem_shift_list.Entry_ID 6581 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ExpCondition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 . _Assigned_chem_shift_list.Details . _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 $sample_one . 6581 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 GLY CA C 13 43.4 0.06 . 1 . . . . . . . . 6581 1 2 . 1 1 1 1 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . 6581 1 3 . 1 1 1 1 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . 6581 1 4 . 1 1 2 2 PRO CD C 13 49.6 0.06 . 1 . . . . . . . . 6581 1 5 . 1 1 2 2 PRO CA C 13 63.1 0.06 . 1 . . . . . . . . 6581 1 6 . 1 1 2 2 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . 6581 1 7 . 1 1 2 2 PRO CB C 13 32.3 0.06 . 1 . . . . . . . . 6581 1 8 . 1 1 2 2 PRO HB2 H 1 1.95 0.02 . 2 . . . . . . . . 6581 1 9 . 1 1 2 2 PRO HB3 H 1 2.31 0.02 . 2 . . . . . . . . 6581 1 10 . 1 1 2 2 PRO CG C 13 27.1 0.06 . 1 . . . . . . . . 6581 1 11 . 1 1 2 2 PRO HG2 H 1 2.01 0.02 . 1 . . . . . . . . 6581 1 12 . 1 1 2 2 PRO HG3 H 1 2.01 0.02 . 1 . . . . . . . . 6581 1 13 . 1 1 2 2 PRO HD2 H 1 3.58 0.02 . 1 . . . . . . . . 6581 1 14 . 1 1 2 2 PRO HD3 H 1 3.58 0.02 . 1 . . . . . . . . 6581 1 15 . 1 1 2 2 PRO C C 13 176.8 0.06 . 1 . . . . . . . . 6581 1 16 . 1 1 3 3 LEU N N 15 122.4 0.06 . 1 . . . . . . . . 6581 1 17 . 1 1 3 3 LEU H H 1 8.54 0.02 . 1 . . . . . . . . 6581 1 18 . 1 1 3 3 LEU CA C 13 55.4 0.06 . 1 . . . . . . . . 6581 1 19 . 1 1 3 3 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 6581 1 20 . 1 1 3 3 LEU CB C 13 42.5 0.06 . 1 . . . . . . . . 6581 1 21 . 1 1 3 3 LEU HB2 H 1 1.60 0.02 . 2 . . . . . . . . 6581 1 22 . 1 1 3 3 LEU HB3 H 1 1.67 0.02 . 2 . . . . . . . . 6581 1 23 . 1 1 3 3 LEU CG C 13 26.9 0.06 . 1 . . . . . . . . 6581 1 24 . 1 1 3 3 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 6581 1 25 . 1 1 3 3 LEU HD11 H 1 0.93 0.02 . 2 . . . . . . . . 6581 1 26 . 1 1 3 3 LEU HD12 H 1 0.93 0.02 . 2 . . . . . . . . 6581 1 27 . 1 1 3 3 LEU HD13 H 1 0.93 0.02 . 2 . . . . . . . . 6581 1 28 . 1 1 3 3 LEU HD21 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 29 . 1 1 3 3 LEU HD22 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 30 . 1 1 3 3 LEU HD23 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 31 . 1 1 3 3 LEU CD1 C 13 25.0 0.06 . 1 . . . . . . . . 6581 1 32 . 1 1 3 3 LEU CD2 C 13 23.4 0.06 . 1 . . . . . . . . 6581 1 33 . 1 1 3 3 LEU C C 13 177.7 0.06 . 1 . . . . . . . . 6581 1 34 . 1 1 4 4 GLY N N 15 109.6 0.06 . 1 . . . . . . . . 6581 1 35 . 1 1 4 4 GLY H H 1 8.39 0.02 . 1 . . . . . . . . 6581 1 36 . 1 1 4 4 GLY CA C 13 45.1 0.06 . 1 . . . . . . . . 6581 1 37 . 1 1 4 4 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 6581 1 38 . 1 1 4 4 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . 6581 1 39 . 1 1 4 4 GLY C C 13 173.6 0.06 . 1 . . . . . . . . 6581 1 40 . 1 1 5 5 SER N N 15 116.7 0.06 . 1 . . . . . . . . 6581 1 41 . 1 1 5 5 SER H H 1 8.17 0.02 . 1 . . . . . . . . 6581 1 42 . 1 1 5 5 SER CA C 13 56.4 0.06 . 1 . . . . . . . . 6581 1 43 . 1 1 5 5 SER HA H 1 4.78 0.02 . 1 . . . . . . . . 6581 1 44 . 1 1 5 5 SER CB C 13 63.6 0.06 . 1 . . . . . . . . 6581 1 45 . 1 1 5 5 SER HB2 H 1 3.82 0.02 . 2 . . . . . . . . 6581 1 46 . 1 1 5 5 SER HB3 H 1 3.87 0.02 . 2 . . . . . . . . 6581 1 47 . 1 1 6 6 PRO CD C 13 50.8 0.06 . 1 . . . . . . . . 6581 1 48 . 1 1 6 6 PRO CA C 13 63.4 0.06 . 1 . . . . . . . . 6581 1 49 . 1 1 6 6 PRO HA H 1 4.49 0.02 . 1 . . . . . . . . 6581 1 50 . 1 1 6 6 PRO CB C 13 32.2 0.06 . 1 . . . . . . . . 6581 1 51 . 1 1 6 6 PRO HB2 H 1 1.96 0.02 . 2 . . . . . . . . 6581 1 52 . 1 1 6 6 PRO HB3 H 1 2.28 0.02 . 2 . . . . . . . . 6581 1 53 . 1 1 6 6 PRO CG C 13 27.2 0.06 . 1 . . . . . . . . 6581 1 54 . 1 1 6 6 PRO HG2 H 1 2.01 0.02 . 1 . . . . . . . . 6581 1 55 . 1 1 6 6 PRO HG3 H 1 2.01 0.02 . 1 . . . . . . . . 6581 1 56 . 1 1 6 6 PRO HD2 H 1 3.72 0.02 . 2 . . . . . . . . 6581 1 57 . 1 1 6 6 PRO HD3 H 1 3.82 0.02 . 2 . . . . . . . . 6581 1 58 . 1 1 6 6 PRO C C 13 177.0 0.06 . 1 . . . . . . . . 6581 1 59 . 1 1 7 7 GLY N N 15 109.0 0.06 . 1 . . . . . . . . 6581 1 60 . 1 1 7 7 GLY H H 1 8.29 0.02 . 1 . . . . . . . . 6581 1 61 . 1 1 7 7 GLY CA C 13 44.7 0.06 . 1 . . . . . . . . 6581 1 62 . 1 1 7 7 GLY HA2 H 1 4.07 0.02 . 2 . . . . . . . . 6581 1 63 . 1 1 7 7 GLY HA3 H 1 4.15 0.02 . 2 . . . . . . . . 6581 1 64 . 1 1 8 8 PRO CD C 13 49.8 0.06 . 1 . . . . . . . . 6581 1 65 . 1 1 8 8 PRO CA C 13 63.4 0.06 . 1 . . . . . . . . 6581 1 66 . 1 1 8 8 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 6581 1 67 . 1 1 8 8 PRO CB C 13 32.2 0.06 . 1 . . . . . . . . 6581 1 68 . 1 1 8 8 PRO HB2 H 1 1.95 0.02 . 2 . . . . . . . . 6581 1 69 . 1 1 8 8 PRO HB3 H 1 2.28 0.02 . 2 . . . . . . . . 6581 1 70 . 1 1 8 8 PRO CG C 13 27.1 0.06 . 1 . . . . . . . . 6581 1 71 . 1 1 8 8 PRO HG2 H 1 2.01 0.02 . 1 . . . . . . . . 6581 1 72 . 1 1 8 8 PRO HG3 H 1 2.01 0.02 . 1 . . . . . . . . 6581 1 73 . 1 1 8 8 PRO HD2 H 1 3.62 0.02 . 1 . . . . . . . . 6581 1 74 . 1 1 8 8 PRO HD3 H 1 3.62 0.02 . 1 . . . . . . . . 6581 1 75 . 1 1 8 8 PRO C C 13 176.9 0.06 . 1 . . . . . . . . 6581 1 76 . 1 1 9 9 ASN N N 15 118.2 0.06 . 1 . . . . . . . . 6581 1 77 . 1 1 9 9 ASN H H 1 8.60 0.02 . 1 . . . . . . . . 6581 1 78 . 1 1 9 9 ASN CA C 13 53.2 0.06 . 1 . . . . . . . . 6581 1 79 . 1 1 9 9 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 6581 1 80 . 1 1 9 9 ASN CB C 13 38.9 0.06 . 1 . . . . . . . . 6581 1 81 . 1 1 9 9 ASN HB2 H 1 2.75 0.02 . 2 . . . . . . . . 6581 1 82 . 1 1 9 9 ASN HB3 H 1 2.87 0.02 . 2 . . . . . . . . 6581 1 83 . 1 1 9 9 ASN ND2 N 15 112.8 0.06 . 1 . . . . . . . . 6581 1 84 . 1 1 9 9 ASN HD21 H 1 6.95 0.02 . 2 . . . . . . . . 6581 1 85 . 1 1 9 9 ASN HD22 H 1 7.62 0.02 . 2 . . . . . . . . 6581 1 86 . 1 1 9 9 ASN C C 13 175.2 0.06 . 1 . . . . . . . . 6581 1 87 . 1 1 10 10 SER N N 15 115.8 0.06 . 1 . . . . . . . . 6581 1 88 . 1 1 10 10 SER H H 1 8.17 0.02 . 1 . . . . . . . . 6581 1 89 . 1 1 10 10 SER CA C 13 58.7 0.06 . 1 . . . . . . . . 6581 1 90 . 1 1 10 10 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 6581 1 91 . 1 1 10 10 SER CB C 13 63.9 0.06 . 1 . . . . . . . . 6581 1 92 . 1 1 10 10 SER HB2 H 1 3.81 0.02 . 2 . . . . . . . . 6581 1 93 . 1 1 10 10 SER HB3 H 1 3.84 0.02 . 2 . . . . . . . . 6581 1 94 . 1 1 10 10 SER C C 13 173.2 0.06 . 1 . . . . . . . . 6581 1 95 . 1 1 11 11 HIS N N 15 120.2 0.06 . 1 . . . . . . . . 6581 1 96 . 1 1 11 11 HIS H H 1 8.51 0.02 . 1 . . . . . . . . 6581 1 97 . 1 1 11 11 HIS CA C 13 55.7 0.06 . 1 . . . . . . . . 6581 1 98 . 1 1 11 11 HIS HA H 1 4.69 0.02 . 1 . . . . . . . . 6581 1 99 . 1 1 11 11 HIS CB C 13 29.3 0.06 . 1 . . . . . . . . 6581 1 100 . 1 1 11 11 HIS HB2 H 1 3.15 0.02 . 2 . . . . . . . . 6581 1 101 . 1 1 11 11 HIS HB3 H 1 3.26 0.02 . 2 . . . . . . . . 6581 1 102 . 1 1 11 11 HIS CD2 C 13 119.8 0.06 . 1 . . . . . . . . 6581 1 103 . 1 1 11 11 HIS CE1 C 13 136.9 0.06 . 1 . . . . . . . . 6581 1 104 . 1 1 11 11 HIS HD2 H 1 7.21 0.02 . 1 . . . . . . . . 6581 1 105 . 1 1 11 11 HIS HE1 H 1 8.39 0.02 . 1 . . . . . . . . 6581 1 106 . 1 1 11 11 HIS C C 13 174.2 0.06 . 1 . . . . . . . . 6581 1 107 . 1 1 12 12 ASN N N 15 120.0 0.06 . 1 . . . . . . . . 6581 1 108 . 1 1 12 12 ASN H H 1 8.40 0.02 . 1 . . . . . . . . 6581 1 109 . 1 1 12 12 ASN CA C 13 53.2 0.06 . 1 . . . . . . . . 6581 1 110 . 1 1 12 12 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 6581 1 111 . 1 1 12 12 ASN CB C 13 39.1 0.06 . 1 . . . . . . . . 6581 1 112 . 1 1 12 12 ASN HB2 H 1 2.74 0.02 . 2 . . . . . . . . 6581 1 113 . 1 1 12 12 ASN HB3 H 1 2.84 0.02 . 2 . . . . . . . . 6581 1 114 . 1 1 12 12 ASN ND2 N 15 112.6 0.06 . 1 . . . . . . . . 6581 1 115 . 1 1 12 12 ASN HD21 H 1 6.92 0.02 . 2 . . . . . . . . 6581 1 116 . 1 1 12 12 ASN HD22 H 1 7.58 0.02 . 2 . . . . . . . . 6581 1 117 . 1 1 12 12 ASN C C 13 175.0 0.06 . 1 . . . . . . . . 6581 1 118 . 1 1 13 13 SER N N 15 116.3 0.06 . 1 . . . . . . . . 6581 1 119 . 1 1 13 13 SER H H 1 8.37 0.02 . 1 . . . . . . . . 6581 1 120 . 1 1 13 13 SER CA C 13 58.8 0.06 . 1 . . . . . . . . 6581 1 121 . 1 1 13 13 SER HA H 1 4.43 0.02 . 1 . . . . . . . . 6581 1 122 . 1 1 13 13 SER CB C 13 63.9 0.06 . 1 . . . . . . . . 6581 1 123 . 1 1 13 13 SER HB2 H 1 3.84 0.02 . 2 . . . . . . . . 6581 1 124 . 1 1 13 13 SER HB3 H 1 3.88 0.02 . 2 . . . . . . . . 6581 1 125 . 1 1 13 13 SER C C 13 174.1 0.06 . 1 . . . . . . . . 6581 1 126 . 1 1 14 14 ASN N N 15 120.4 0.06 . 1 . . . . . . . . 6581 1 127 . 1 1 14 14 ASN H H 1 8.53 0.02 . 1 . . . . . . . . 6581 1 128 . 1 1 14 14 ASN CA C 13 53.4 0.06 . 1 . . . . . . . . 6581 1 129 . 1 1 14 14 ASN HA H 1 4.77 0.02 . 1 . . . . . . . . 6581 1 130 . 1 1 14 14 ASN CB C 13 39.0 0.06 . 1 . . . . . . . . 6581 1 131 . 1 1 14 14 ASN HB2 H 1 2.76 0.02 . 2 . . . . . . . . 6581 1 132 . 1 1 14 14 ASN HB3 H 1 2.86 0.02 . 2 . . . . . . . . 6581 1 133 . 1 1 14 14 ASN ND2 N 15 112.6 0.06 . 1 . . . . . . . . 6581 1 134 . 1 1 14 14 ASN HD21 H 1 6.91 0.02 . 2 . . . . . . . . 6581 1 135 . 1 1 14 14 ASN HD22 H 1 7.59 0.02 . 2 . . . . . . . . 6581 1 136 . 1 1 14 14 ASN C C 13 174.8 0.06 . 1 . . . . . . . . 6581 1 137 . 1 1 15 15 THR N N 15 116.5 0.06 . 1 . . . . . . . . 6581 1 138 . 1 1 15 15 THR H H 1 8.12 0.02 . 1 . . . . . . . . 6581 1 139 . 1 1 15 15 THR CA C 13 59.8 0.06 . 1 . . . . . . . . 6581 1 140 . 1 1 15 15 THR HA H 1 4.59 0.02 . 1 . . . . . . . . 6581 1 141 . 1 1 15 15 THR CB C 13 69.8 0.06 . 1 . . . . . . . . 6581 1 142 . 1 1 15 15 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 6581 1 143 . 1 1 15 15 THR HG21 H 1 1.21 0.02 . 1 . . . . . . . . 6581 1 144 . 1 1 15 15 THR HG22 H 1 1.21 0.02 . 1 . . . . . . . . 6581 1 145 . 1 1 15 15 THR HG23 H 1 1.21 0.02 . 1 . . . . . . . . 6581 1 146 . 1 1 15 15 THR CG2 C 13 21.4 0.06 . 1 . . . . . . . . 6581 1 147 . 1 1 16 16 PRO CD C 13 51.1 0.06 . 1 . . . . . . . . 6581 1 148 . 1 1 16 16 PRO CA C 13 63.6 0.06 . 1 . . . . . . . . 6581 1 149 . 1 1 16 16 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 6581 1 150 . 1 1 16 16 PRO CB C 13 32.2 0.06 . 1 . . . . . . . . 6581 1 151 . 1 1 16 16 PRO HB2 H 1 1.94 0.02 . 2 . . . . . . . . 6581 1 152 . 1 1 16 16 PRO HB3 H 1 2.28 0.02 . 2 . . . . . . . . 6581 1 153 . 1 1 16 16 PRO CG C 13 27.4 0.06 . 1 . . . . . . . . 6581 1 154 . 1 1 16 16 PRO HG2 H 1 1.99 0.02 . 2 . . . . . . . . 6581 1 155 . 1 1 16 16 PRO HG3 H 1 2.04 0.02 . 2 . . . . . . . . 6581 1 156 . 1 1 16 16 PRO HD2 H 1 3.71 0.02 . 2 . . . . . . . . 6581 1 157 . 1 1 16 16 PRO HD3 H 1 3.82 0.02 . 2 . . . . . . . . 6581 1 158 . 1 1 16 16 PRO C C 13 177.2 0.06 . 1 . . . . . . . . 6581 1 159 . 1 1 17 17 GLY N N 15 109.2 0.06 . 1 . . . . . . . . 6581 1 160 . 1 1 17 17 GLY H H 1 8.47 0.02 . 1 . . . . . . . . 6581 1 161 . 1 1 17 17 GLY CA C 13 45.2 0.06 . 1 . . . . . . . . 6581 1 162 . 1 1 17 17 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 6581 1 163 . 1 1 17 17 GLY HA3 H 1 3.95 0.02 . 2 . . . . . . . . 6581 1 164 . 1 1 17 17 GLY C C 13 173.8 0.06 . 1 . . . . . . . . 6581 1 165 . 1 1 18 18 ILE N N 15 120.0 0.06 . 1 . . . . . . . . 6581 1 166 . 1 1 18 18 ILE H H 1 7.93 0.02 . 1 . . . . . . . . 6581 1 167 . 1 1 18 18 ILE CA C 13 61.1 0.06 . 1 . . . . . . . . 6581 1 168 . 1 1 18 18 ILE HA H 1 4.18 0.02 . 1 . . . . . . . . 6581 1 169 . 1 1 18 18 ILE CB C 13 38.8 0.06 . 1 . . . . . . . . 6581 1 170 . 1 1 18 18 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 6581 1 171 . 1 1 18 18 ILE HG21 H 1 0.88 0.02 . 1 . . . . . . . . 6581 1 172 . 1 1 18 18 ILE HG22 H 1 0.88 0.02 . 1 . . . . . . . . 6581 1 173 . 1 1 18 18 ILE HG23 H 1 0.88 0.02 . 1 . . . . . . . . 6581 1 174 . 1 1 18 18 ILE CG2 C 13 17.5 0.06 . 1 . . . . . . . . 6581 1 175 . 1 1 18 18 ILE CG1 C 13 27.3 0.06 . 1 . . . . . . . . 6581 1 176 . 1 1 18 18 ILE HG12 H 1 1.16 0.02 . 2 . . . . . . . . 6581 1 177 . 1 1 18 18 ILE HG13 H 1 1.42 0.02 . 2 . . . . . . . . 6581 1 178 . 1 1 18 18 ILE HD11 H 1 0.84 0.02 . 1 . . . . . . . . 6581 1 179 . 1 1 18 18 ILE HD12 H 1 0.84 0.02 . 1 . . . . . . . . 6581 1 180 . 1 1 18 18 ILE HD13 H 1 0.84 0.02 . 1 . . . . . . . . 6581 1 181 . 1 1 18 18 ILE CD1 C 13 12.8 0.06 . 1 . . . . . . . . 6581 1 182 . 1 1 18 18 ILE C C 13 176.0 0.06 . 1 . . . . . . . . 6581 1 183 . 1 1 19 19 ARG N N 15 125.2 0.06 . 1 . . . . . . . . 6581 1 184 . 1 1 19 19 ARG H H 1 8.43 0.02 . 1 . . . . . . . . 6581 1 185 . 1 1 19 19 ARG CA C 13 56.0 0.06 . 1 . . . . . . . . 6581 1 186 . 1 1 19 19 ARG HA H 1 4.34 0.02 . 1 . . . . . . . . 6581 1 187 . 1 1 19 19 ARG CB C 13 30.9 0.06 . 1 . . . . . . . . 6581 1 188 . 1 1 19 19 ARG HB2 H 1 1.75 0.02 . 2 . . . . . . . . 6581 1 189 . 1 1 19 19 ARG HB3 H 1 1.82 0.02 . 2 . . . . . . . . 6581 1 190 . 1 1 19 19 ARG CG C 13 27.1 0.06 . 1 . . . . . . . . 6581 1 191 . 1 1 19 19 ARG HG2 H 1 1.58 0.02 . 2 . . . . . . . . 6581 1 192 . 1 1 19 19 ARG HG3 H 1 1.61 0.02 . 2 . . . . . . . . 6581 1 193 . 1 1 19 19 ARG CD C 13 43.4 0.06 . 1 . . . . . . . . 6581 1 194 . 1 1 19 19 ARG HD2 H 1 3.18 0.02 . 1 . . . . . . . . 6581 1 195 . 1 1 19 19 ARG HD3 H 1 3.18 0.02 . 1 . . . . . . . . 6581 1 196 . 1 1 19 19 ARG NE N 15 84.5 0.06 . 1 . . . . . . . . 6581 1 197 . 1 1 19 19 ARG HE H 1 7.25 0.02 . 1 . . . . . . . . 6581 1 198 . 1 1 19 19 ARG C C 13 175.9 0.06 . 1 . . . . . . . . 6581 1 199 . 1 1 20 20 GLU N N 15 123.0 0.06 . 1 . . . . . . . . 6581 1 200 . 1 1 20 20 GLU H H 1 8.54 0.02 . 1 . . . . . . . . 6581 1 201 . 1 1 20 20 GLU CA C 13 56.4 0.06 . 1 . . . . . . . . 6581 1 202 . 1 1 20 20 GLU HA H 1 4.25 0.02 . 1 . . . . . . . . 6581 1 203 . 1 1 20 20 GLU CB C 13 30.3 0.06 . 1 . . . . . . . . 6581 1 204 . 1 1 20 20 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 6581 1 205 . 1 1 20 20 GLU HB3 H 1 2.05 0.02 . 2 . . . . . . . . 6581 1 206 . 1 1 20 20 GLU CG C 13 36.2 0.06 . 1 . . . . . . . . 6581 1 207 . 1 1 20 20 GLU HG2 H 1 2.22 0.02 . 2 . . . . . . . . 6581 1 208 . 1 1 20 20 GLU HG3 H 1 2.30 0.02 . 2 . . . . . . . . 6581 1 209 . 1 1 20 20 GLU C C 13 176.0 0.06 . 1 . . . . . . . . 6581 1 210 . 1 1 21 21 ALA N N 15 125.4 0.06 . 1 . . . . . . . . 6581 1 211 . 1 1 21 21 ALA H H 1 8.43 0.02 . 1 . . . . . . . . 6581 1 212 . 1 1 21 21 ALA CA C 13 52.9 0.06 . 1 . . . . . . . . 6581 1 213 . 1 1 21 21 ALA HA H 1 4.30 0.02 . 1 . . . . . . . . 6581 1 214 . 1 1 21 21 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 6581 1 215 . 1 1 21 21 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 6581 1 216 . 1 1 21 21 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 6581 1 217 . 1 1 21 21 ALA CB C 13 19.2 0.06 . 1 . . . . . . . . 6581 1 218 . 1 1 21 21 ALA C C 13 178.0 0.06 . 1 . . . . . . . . 6581 1 219 . 1 1 22 22 GLY N N 15 109.0 0.06 . 1 . . . . . . . . 6581 1 220 . 1 1 22 22 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 6581 1 221 . 1 1 22 22 GLY CA C 13 45.3 0.06 . 1 . . . . . . . . 6581 1 222 . 1 1 22 22 GLY HA2 H 1 4.01 0.02 . 1 . . . . . . . . 6581 1 223 . 1 1 22 22 GLY HA3 H 1 4.01 0.02 . 1 . . . . . . . . 6581 1 224 . 1 1 22 22 GLY C C 13 174.2 0.06 . 1 . . . . . . . . 6581 1 225 . 1 1 23 23 SER N N 15 115.4 0.06 . 1 . . . . . . . . 6581 1 226 . 1 1 23 23 SER H H 1 8.16 0.02 . 1 . . . . . . . . 6581 1 227 . 1 1 23 23 SER CA C 13 58.6 0.06 . 1 . . . . . . . . 6581 1 228 . 1 1 23 23 SER HA H 1 4.44 0.02 . 1 . . . . . . . . 6581 1 229 . 1 1 23 23 SER CB C 13 64.0 0.06 . 1 . . . . . . . . 6581 1 230 . 1 1 23 23 SER HB2 H 1 3.84 0.02 . 2 . . . . . . . . 6581 1 231 . 1 1 23 23 SER HB3 H 1 3.88 0.02 . 2 . . . . . . . . 6581 1 232 . 1 1 23 23 SER C C 13 174.3 0.06 . 1 . . . . . . . . 6581 1 233 . 1 1 24 24 GLU N N 15 122.1 0.06 . 1 . . . . . . . . 6581 1 234 . 1 1 24 24 GLU H H 1 8.54 0.02 . 1 . . . . . . . . 6581 1 235 . 1 1 24 24 GLU CA C 13 56.2 0.06 . 1 . . . . . . . . 6581 1 236 . 1 1 24 24 GLU HA H 1 4.34 0.02 . 1 . . . . . . . . 6581 1 237 . 1 1 24 24 GLU CB C 13 30.1 0.06 . 1 . . . . . . . . 6581 1 238 . 1 1 24 24 GLU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 6581 1 239 . 1 1 24 24 GLU HB3 H 1 2.06 0.02 . 2 . . . . . . . . 6581 1 240 . 1 1 24 24 GLU CG C 13 36.2 0.06 . 1 . . . . . . . . 6581 1 241 . 1 1 24 24 GLU HG2 H 1 2.27 0.02 . 1 . . . . . . . . 6581 1 242 . 1 1 24 24 GLU HG3 H 1 2.27 0.02 . 1 . . . . . . . . 6581 1 243 . 1 1 24 24 GLU C C 13 175.7 0.06 . 1 . . . . . . . . 6581 1 244 . 1 1 25 25 ASP N N 15 120.8 0.06 . 1 . . . . . . . . 6581 1 245 . 1 1 25 25 ASP H H 1 8.13 0.02 . 1 . . . . . . . . 6581 1 246 . 1 1 25 25 ASP CA C 13 54.7 0.06 . 1 . . . . . . . . 6581 1 247 . 1 1 25 25 ASP HA H 1 4.52 0.02 . 1 . . . . . . . . 6581 1 248 . 1 1 25 25 ASP CB C 13 41.6 0.06 . 1 . . . . . . . . 6581 1 249 . 1 1 25 25 ASP HB2 H 1 2.49 0.02 . 1 . . . . . . . . 6581 1 250 . 1 1 25 25 ASP HB3 H 1 2.49 0.02 . 1 . . . . . . . . 6581 1 251 . 1 1 25 25 ASP C C 13 175.6 0.06 . 1 . . . . . . . . 6581 1 252 . 1 1 26 26 ILE N N 15 123.7 0.06 . 1 . . . . . . . . 6581 1 253 . 1 1 26 26 ILE H H 1 8.85 0.02 . 1 . . . . . . . . 6581 1 254 . 1 1 26 26 ILE CA C 13 61.1 0.06 . 1 . . . . . . . . 6581 1 255 . 1 1 26 26 ILE HA H 1 4.00 0.02 . 1 . . . . . . . . 6581 1 256 . 1 1 26 26 ILE CB C 13 38.3 0.06 . 1 . . . . . . . . 6581 1 257 . 1 1 26 26 ILE HB H 1 1.81 0.02 . 1 . . . . . . . . 6581 1 258 . 1 1 26 26 ILE HG21 H 1 0.67 0.02 . 1 . . . . . . . . 6581 1 259 . 1 1 26 26 ILE HG22 H 1 0.67 0.02 . 1 . . . . . . . . 6581 1 260 . 1 1 26 26 ILE HG23 H 1 0.67 0.02 . 1 . . . . . . . . 6581 1 261 . 1 1 26 26 ILE CG2 C 13 17.0 0.06 . 1 . . . . . . . . 6581 1 262 . 1 1 26 26 ILE CG1 C 13 26.8 0.06 . 1 . . . . . . . . 6581 1 263 . 1 1 26 26 ILE HG12 H 1 1.02 0.02 . 2 . . . . . . . . 6581 1 264 . 1 1 26 26 ILE HG13 H 1 1.51 0.02 . 2 . . . . . . . . 6581 1 265 . 1 1 26 26 ILE HD11 H 1 0.67 0.02 . 1 . . . . . . . . 6581 1 266 . 1 1 26 26 ILE HD12 H 1 0.67 0.02 . 1 . . . . . . . . 6581 1 267 . 1 1 26 26 ILE HD13 H 1 0.67 0.02 . 1 . . . . . . . . 6581 1 268 . 1 1 26 26 ILE CD1 C 13 12.7 0.06 . 1 . . . . . . . . 6581 1 269 . 1 1 26 26 ILE C C 13 173.9 0.06 . 1 . . . . . . . . 6581 1 270 . 1 1 27 27 ILE N N 15 127.3 0.06 . 1 . . . . . . . . 6581 1 271 . 1 1 27 27 ILE H H 1 8.24 0.02 . 1 . . . . . . . . 6581 1 272 . 1 1 27 27 ILE CA C 13 58.9 0.06 . 1 . . . . . . . . 6581 1 273 . 1 1 27 27 ILE HA H 1 5.04 0.02 . 1 . . . . . . . . 6581 1 274 . 1 1 27 27 ILE CB C 13 38.3 0.06 . 1 . . . . . . . . 6581 1 275 . 1 1 27 27 ILE HB H 1 1.81 0.02 . 1 . . . . . . . . 6581 1 276 . 1 1 27 27 ILE HG21 H 1 0.83 0.02 . 1 . . . . . . . . 6581 1 277 . 1 1 27 27 ILE HG22 H 1 0.83 0.02 . 1 . . . . . . . . 6581 1 278 . 1 1 27 27 ILE HG23 H 1 0.83 0.02 . 1 . . . . . . . . 6581 1 279 . 1 1 27 27 ILE CG2 C 13 17.6 0.06 . 1 . . . . . . . . 6581 1 280 . 1 1 27 27 ILE CG1 C 13 27.7 0.06 . 1 . . . . . . . . 6581 1 281 . 1 1 27 27 ILE HG12 H 1 1.19 0.02 . 2 . . . . . . . . 6581 1 282 . 1 1 27 27 ILE HG13 H 1 1.46 0.02 . 2 . . . . . . . . 6581 1 283 . 1 1 27 27 ILE HD11 H 1 0.78 0.02 . 1 . . . . . . . . 6581 1 284 . 1 1 27 27 ILE HD12 H 1 0.78 0.02 . 1 . . . . . . . . 6581 1 285 . 1 1 27 27 ILE HD13 H 1 0.78 0.02 . 1 . . . . . . . . 6581 1 286 . 1 1 27 27 ILE CD1 C 13 12.0 0.06 . 1 . . . . . . . . 6581 1 287 . 1 1 27 27 ILE C C 13 176.5 0.06 . 1 . . . . . . . . 6581 1 288 . 1 1 28 28 VAL N N 15 118.0 0.06 . 1 . . . . . . . . 6581 1 289 . 1 1 28 28 VAL H H 1 9.17 0.02 . 1 . . . . . . . . 6581 1 290 . 1 1 28 28 VAL CA C 13 57.6 0.06 . 1 . . . . . . . . 6581 1 291 . 1 1 28 28 VAL HA H 1 5.27 0.02 . 1 . . . . . . . . 6581 1 292 . 1 1 28 28 VAL CB C 13 35.7 0.06 . 1 . . . . . . . . 6581 1 293 . 1 1 28 28 VAL HB H 1 1.91 0.02 . 1 . . . . . . . . 6581 1 294 . 1 1 28 28 VAL HG11 H 1 0.62 0.02 . 2 . . . . . . . . 6581 1 295 . 1 1 28 28 VAL HG12 H 1 0.62 0.02 . 2 . . . . . . . . 6581 1 296 . 1 1 28 28 VAL HG13 H 1 0.62 0.02 . 2 . . . . . . . . 6581 1 297 . 1 1 28 28 VAL HG21 H 1 0.86 0.02 . 2 . . . . . . . . 6581 1 298 . 1 1 28 28 VAL HG22 H 1 0.86 0.02 . 2 . . . . . . . . 6581 1 299 . 1 1 28 28 VAL HG23 H 1 0.86 0.02 . 2 . . . . . . . . 6581 1 300 . 1 1 28 28 VAL CG1 C 13 18.6 0.06 . 1 . . . . . . . . 6581 1 301 . 1 1 28 28 VAL CG2 C 13 21.7 0.06 . 1 . . . . . . . . 6581 1 302 . 1 1 28 28 VAL C C 13 173.2 0.06 . 1 . . . . . . . . 6581 1 303 . 1 1 29 29 VAL N N 15 118.5 0.06 . 1 . . . . . . . . 6581 1 304 . 1 1 29 29 VAL H H 1 9.17 0.02 . 1 . . . . . . . . 6581 1 305 . 1 1 29 29 VAL CA C 13 57.9 0.06 . 1 . . . . . . . . 6581 1 306 . 1 1 29 29 VAL HA H 1 5.10 0.02 . 1 . . . . . . . . 6581 1 307 . 1 1 29 29 VAL CB C 13 35.1 0.06 . 1 . . . . . . . . 6581 1 308 . 1 1 29 29 VAL HB H 1 1.74 0.02 . 1 . . . . . . . . 6581 1 309 . 1 1 29 29 VAL HG11 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 310 . 1 1 29 29 VAL HG12 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 311 . 1 1 29 29 VAL HG13 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 312 . 1 1 29 29 VAL HG21 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 313 . 1 1 29 29 VAL HG22 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 314 . 1 1 29 29 VAL HG23 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 315 . 1 1 29 29 VAL CG1 C 13 19.2 0.06 . 1 . . . . . . . . 6581 1 316 . 1 1 29 29 VAL CG2 C 13 21.8 0.06 . 1 . . . . . . . . 6581 1 317 . 1 1 29 29 VAL C C 13 174.2 0.06 . 1 . . . . . . . . 6581 1 318 . 1 1 30 30 ALA N N 15 126.7 0.06 . 1 . . . . . . . . 6581 1 319 . 1 1 30 30 ALA H H 1 8.45 0.02 . 1 . . . . . . . . 6581 1 320 . 1 1 30 30 ALA CA C 13 52.4 0.06 . 1 . . . . . . . . 6581 1 321 . 1 1 30 30 ALA HA H 1 4.36 0.02 . 1 . . . . . . . . 6581 1 322 . 1 1 30 30 ALA HB1 H 1 1.65 0.02 . 1 . . . . . . . . 6581 1 323 . 1 1 30 30 ALA HB2 H 1 1.65 0.02 . 1 . . . . . . . . 6581 1 324 . 1 1 30 30 ALA HB3 H 1 1.65 0.02 . 1 . . . . . . . . 6581 1 325 . 1 1 30 30 ALA CB C 13 21.8 0.06 . 1 . . . . . . . . 6581 1 326 . 1 1 30 30 ALA C C 13 178.9 0.06 . 1 . . . . . . . . 6581 1 327 . 1 1 31 31 LEU N N 15 126.9 0.06 . 1 . . . . . . . . 6581 1 328 . 1 1 31 31 LEU H H 1 9.42 0.02 . 1 . . . . . . . . 6581 1 329 . 1 1 31 31 LEU CA C 13 55.6 0.06 . 1 . . . . . . . . 6581 1 330 . 1 1 31 31 LEU HA H 1 3.95 0.02 . 1 . . . . . . . . 6581 1 331 . 1 1 31 31 LEU CB C 13 43.1 0.06 . 1 . . . . . . . . 6581 1 332 . 1 1 31 31 LEU HB2 H 1 0.63 0.02 . 2 . . . . . . . . 6581 1 333 . 1 1 31 31 LEU HB3 H 1 1.13 0.02 . 2 . . . . . . . . 6581 1 334 . 1 1 31 31 LEU CG C 13 26.9 0.06 . 1 . . . . . . . . 6581 1 335 . 1 1 31 31 LEU HG H 1 1.36 0.02 . 1 . . . . . . . . 6581 1 336 . 1 1 31 31 LEU HD11 H 1 0.67 0.02 . 2 . . . . . . . . 6581 1 337 . 1 1 31 31 LEU HD12 H 1 0.67 0.02 . 2 . . . . . . . . 6581 1 338 . 1 1 31 31 LEU HD13 H 1 0.67 0.02 . 2 . . . . . . . . 6581 1 339 . 1 1 31 31 LEU HD21 H 1 0.64 0.02 . 2 . . . . . . . . 6581 1 340 . 1 1 31 31 LEU HD22 H 1 0.64 0.02 . 2 . . . . . . . . 6581 1 341 . 1 1 31 31 LEU HD23 H 1 0.64 0.02 . 2 . . . . . . . . 6581 1 342 . 1 1 31 31 LEU CD1 C 13 25.3 0.06 . 1 . . . . . . . . 6581 1 343 . 1 1 31 31 LEU CD2 C 13 21.7 0.06 . 1 . . . . . . . . 6581 1 344 . 1 1 31 31 LEU C C 13 174.6 0.06 . 1 . . . . . . . . 6581 1 345 . 1 1 32 32 TYR N N 15 111.9 0.06 . 1 . . . . . . . . 6581 1 346 . 1 1 32 32 TYR H H 1 7.27 0.02 . 1 . . . . . . . . 6581 1 347 . 1 1 32 32 TYR CA C 13 54.4 0.06 . 1 . . . . . . . . 6581 1 348 . 1 1 32 32 TYR HA H 1 4.74 0.02 . 1 . . . . . . . . 6581 1 349 . 1 1 32 32 TYR CB C 13 43.5 0.06 . 1 . . . . . . . . 6581 1 350 . 1 1 32 32 TYR HB2 H 1 2.39 0.02 . 2 . . . . . . . . 6581 1 351 . 1 1 32 32 TYR HB3 H 1 3.25 0.02 . 2 . . . . . . . . 6581 1 352 . 1 1 32 32 TYR HD1 H 1 6.71 0.02 . 1 . . . . . . . . 6581 1 353 . 1 1 32 32 TYR HD2 H 1 6.71 0.02 . 1 . . . . . . . . 6581 1 354 . 1 1 32 32 TYR HE1 H 1 6.62 0.02 . 1 . . . . . . . . 6581 1 355 . 1 1 32 32 TYR HE2 H 1 6.62 0.02 . 1 . . . . . . . . 6581 1 356 . 1 1 32 32 TYR CD1 C 13 134.0 0.06 . 1 . . . . . . . . 6581 1 357 . 1 1 32 32 TYR CE1 C 13 117.8 0.06 . 1 . . . . . . . . 6581 1 358 . 1 1 32 32 TYR C C 13 173.4 0.06 . 1 . . . . . . . . 6581 1 359 . 1 1 33 33 ASP N N 15 118.0 0.06 . 1 . . . . . . . . 6581 1 360 . 1 1 33 33 ASP H H 1 8.43 0.02 . 1 . . . . . . . . 6581 1 361 . 1 1 33 33 ASP CA C 13 54.7 0.06 . 1 . . . . . . . . 6581 1 362 . 1 1 33 33 ASP HA H 1 4.71 0.02 . 1 . . . . . . . . 6581 1 363 . 1 1 33 33 ASP CB C 13 41.9 0.06 . 1 . . . . . . . . 6581 1 364 . 1 1 33 33 ASP HB2 H 1 2.64 0.02 . 2 . . . . . . . . 6581 1 365 . 1 1 33 33 ASP HB3 H 1 2.83 0.02 . 2 . . . . . . . . 6581 1 366 . 1 1 33 33 ASP C C 13 175.5 0.06 . 1 . . . . . . . . 6581 1 367 . 1 1 34 34 TYR N N 15 120.2 0.06 . 1 . . . . . . . . 6581 1 368 . 1 1 34 34 TYR H H 1 8.58 0.02 . 1 . . . . . . . . 6581 1 369 . 1 1 34 34 TYR CA C 13 57.9 0.06 . 1 . . . . . . . . 6581 1 370 . 1 1 34 34 TYR HA H 1 4.57 0.02 . 1 . . . . . . . . 6581 1 371 . 1 1 34 34 TYR CB C 13 41.8 0.06 . 1 . . . . . . . . 6581 1 372 . 1 1 34 34 TYR HB2 H 1 0.71 0.02 . 2 . . . . . . . . 6581 1 373 . 1 1 34 34 TYR HB3 H 1 2.33 0.02 . 2 . . . . . . . . 6581 1 374 . 1 1 34 34 TYR HD1 H 1 6.92 0.02 . 1 . . . . . . . . 6581 1 375 . 1 1 34 34 TYR HD2 H 1 6.92 0.02 . 1 . . . . . . . . 6581 1 376 . 1 1 34 34 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 6581 1 377 . 1 1 34 34 TYR HE2 H 1 6.76 0.02 . 1 . . . . . . . . 6581 1 378 . 1 1 34 34 TYR CD1 C 13 133.9 0.06 . 1 . . . . . . . . 6581 1 379 . 1 1 34 34 TYR CE1 C 13 117.5 0.06 . 1 . . . . . . . . 6581 1 380 . 1 1 34 34 TYR C C 13 173.1 0.06 . 1 . . . . . . . . 6581 1 381 . 1 1 35 35 GLU N N 15 128.4 0.06 . 1 . . . . . . . . 6581 1 382 . 1 1 35 35 GLU H H 1 7.40 0.02 . 1 . . . . . . . . 6581 1 383 . 1 1 35 35 GLU CA C 13 53.7 0.06 . 1 . . . . . . . . 6581 1 384 . 1 1 35 35 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . 6581 1 385 . 1 1 35 35 GLU CB C 13 30.3 0.06 . 1 . . . . . . . . 6581 1 386 . 1 1 35 35 GLU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 6581 1 387 . 1 1 35 35 GLU HB3 H 1 1.62 0.02 . 1 . . . . . . . . 6581 1 388 . 1 1 35 35 GLU CG C 13 35.8 0.06 . 1 . . . . . . . . 6581 1 389 . 1 1 35 35 GLU HG2 H 1 2.02 0.02 . 1 . . . . . . . . 6581 1 390 . 1 1 35 35 GLU HG3 H 1 2.02 0.02 . 1 . . . . . . . . 6581 1 391 . 1 1 35 35 GLU C C 13 173.7 0.06 . 1 . . . . . . . . 6581 1 392 . 1 1 36 36 ALA N N 15 124.9 0.06 . 1 . . . . . . . . 6581 1 393 . 1 1 36 36 ALA H H 1 7.98 0.02 . 1 . . . . . . . . 6581 1 394 . 1 1 36 36 ALA CA C 13 53.8 0.06 . 1 . . . . . . . . 6581 1 395 . 1 1 36 36 ALA HA H 1 3.63 0.02 . 1 . . . . . . . . 6581 1 396 . 1 1 36 36 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 6581 1 397 . 1 1 36 36 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 6581 1 398 . 1 1 36 36 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 6581 1 399 . 1 1 36 36 ALA CB C 13 20.2 0.06 . 1 . . . . . . . . 6581 1 400 . 1 1 36 36 ALA C C 13 177.7 0.06 . 1 . . . . . . . . 6581 1 401 . 1 1 37 37 ILE N N 15 122.8 0.06 . 1 . . . . . . . . 6581 1 402 . 1 1 37 37 ILE H H 1 7.84 0.02 . 1 . . . . . . . . 6581 1 403 . 1 1 37 37 ILE CA C 13 62.1 0.06 . 1 . . . . . . . . 6581 1 404 . 1 1 37 37 ILE HA H 1 3.75 0.02 . 1 . . . . . . . . 6581 1 405 . 1 1 37 37 ILE CB C 13 40.5 0.06 . 1 . . . . . . . . 6581 1 406 . 1 1 37 37 ILE HB H 1 1.18 0.02 . 1 . . . . . . . . 6581 1 407 . 1 1 37 37 ILE HG21 H 1 0.29 0.02 . 1 . . . . . . . . 6581 1 408 . 1 1 37 37 ILE HG22 H 1 0.29 0.02 . 1 . . . . . . . . 6581 1 409 . 1 1 37 37 ILE HG23 H 1 0.29 0.02 . 1 . . . . . . . . 6581 1 410 . 1 1 37 37 ILE CG2 C 13 16.3 0.06 . 1 . . . . . . . . 6581 1 411 . 1 1 37 37 ILE CG1 C 13 27.7 0.06 . 1 . . . . . . . . 6581 1 412 . 1 1 37 37 ILE HG12 H 1 0.95 0.02 . 2 . . . . . . . . 6581 1 413 . 1 1 37 37 ILE HG13 H 1 1.45 0.02 . 2 . . . . . . . . 6581 1 414 . 1 1 37 37 ILE HD11 H 1 1.03 0.02 . 1 . . . . . . . . 6581 1 415 . 1 1 37 37 ILE HD12 H 1 1.03 0.02 . 1 . . . . . . . . 6581 1 416 . 1 1 37 37 ILE HD13 H 1 1.03 0.02 . 1 . . . . . . . . 6581 1 417 . 1 1 37 37 ILE CD1 C 13 13.9 0.06 . 1 . . . . . . . . 6581 1 418 . 1 1 37 37 ILE C C 13 175.5 0.06 . 1 . . . . . . . . 6581 1 419 . 1 1 38 38 HIS N N 15 117.4 0.06 . 1 . . . . . . . . 6581 1 420 . 1 1 38 38 HIS H H 1 7.76 0.02 . 1 . . . . . . . . 6581 1 421 . 1 1 38 38 HIS CA C 13 53.1 0.06 . 1 . . . . . . . . 6581 1 422 . 1 1 38 38 HIS HA H 1 4.67 0.02 . 1 . . . . . . . . 6581 1 423 . 1 1 38 38 HIS CB C 13 29.0 0.06 . 1 . . . . . . . . 6581 1 424 . 1 1 38 38 HIS HB2 H 1 3.17 0.02 . 2 . . . . . . . . 6581 1 425 . 1 1 38 38 HIS HB3 H 1 3.30 0.02 . 2 . . . . . . . . 6581 1 426 . 1 1 38 38 HIS CD2 C 13 119.9 0.06 . 1 . . . . . . . . 6581 1 427 . 1 1 38 38 HIS CE1 C 13 134.0 0.06 . 1 . . . . . . . . 6581 1 428 . 1 1 38 38 HIS HD2 H 1 6.71 0.02 . 1 . . . . . . . . 6581 1 429 . 1 1 38 38 HIS HE1 H 1 8.03 0.02 . 1 . . . . . . . . 6581 1 430 . 1 1 39 39 HIS CA C 13 59.1 0.06 . 1 . . . . . . . . 6581 1 431 . 1 1 39 39 HIS HA H 1 4.34 0.02 . 1 . . . . . . . . 6581 1 432 . 1 1 39 39 HIS CB C 13 29.1 0.06 . 1 . . . . . . . . 6581 1 433 . 1 1 39 39 HIS HB2 H 1 3.21 0.02 . 2 . . . . . . . . 6581 1 434 . 1 1 39 39 HIS HB3 H 1 3.29 0.02 . 2 . . . . . . . . 6581 1 435 . 1 1 39 39 HIS CD2 C 13 119.8 0.06 . 1 . . . . . . . . 6581 1 436 . 1 1 39 39 HIS CE1 C 13 137.3 0.06 . 1 . . . . . . . . 6581 1 437 . 1 1 39 39 HIS HD2 H 1 7.30 0.02 . 1 . . . . . . . . 6581 1 438 . 1 1 39 39 HIS HE1 H 1 8.36 0.02 . 1 . . . . . . . . 6581 1 439 . 1 1 39 39 HIS C C 13 175.7 0.06 . 1 . . . . . . . . 6581 1 440 . 1 1 40 40 GLU N N 15 116.7 0.06 . 1 . . . . . . . . 6581 1 441 . 1 1 40 40 GLU H H 1 9.80 0.02 . 1 . . . . . . . . 6581 1 442 . 1 1 40 40 GLU CA C 13 56.7 0.06 . 1 . . . . . . . . 6581 1 443 . 1 1 40 40 GLU HA H 1 4.52 0.02 . 1 . . . . . . . . 6581 1 444 . 1 1 40 40 GLU CB C 13 28.7 0.06 . 1 . . . . . . . . 6581 1 445 . 1 1 40 40 GLU HB2 H 1 2.23 0.02 . 2 . . . . . . . . 6581 1 446 . 1 1 40 40 GLU HB3 H 1 2.50 0.02 . 2 . . . . . . . . 6581 1 447 . 1 1 40 40 GLU CG C 13 36.4 0.06 . 1 . . . . . . . . 6581 1 448 . 1 1 40 40 GLU HG2 H 1 2.21 0.02 . 2 . . . . . . . . 6581 1 449 . 1 1 40 40 GLU HG3 H 1 2.40 0.02 . 2 . . . . . . . . 6581 1 450 . 1 1 40 40 GLU C C 13 176.0 0.06 . 1 . . . . . . . . 6581 1 451 . 1 1 41 41 ASP N N 15 123.9 0.06 . 1 . . . . . . . . 6581 1 452 . 1 1 41 41 ASP H H 1 7.92 0.02 . 1 . . . . . . . . 6581 1 453 . 1 1 41 41 ASP CA C 13 54.7 0.06 . 1 . . . . . . . . 6581 1 454 . 1 1 41 41 ASP HA H 1 5.52 0.02 . 1 . . . . . . . . 6581 1 455 . 1 1 41 41 ASP CB C 13 42.6 0.06 . 1 . . . . . . . . 6581 1 456 . 1 1 41 41 ASP HB2 H 1 3.18 0.02 . 2 . . . . . . . . 6581 1 457 . 1 1 41 41 ASP HB3 H 1 3.21 0.02 . 2 . . . . . . . . 6581 1 458 . 1 1 41 41 ASP C C 13 175.8 0.06 . 1 . . . . . . . . 6581 1 459 . 1 1 42 42 LEU N N 15 124.5 0.06 . 1 . . . . . . . . 6581 1 460 . 1 1 42 42 LEU H H 1 9.05 0.02 . 1 . . . . . . . . 6581 1 461 . 1 1 42 42 LEU CA C 13 53.8 0.06 . 1 . . . . . . . . 6581 1 462 . 1 1 42 42 LEU HA H 1 4.63 0.02 . 1 . . . . . . . . 6581 1 463 . 1 1 42 42 LEU CB C 13 44.7 0.06 . 1 . . . . . . . . 6581 1 464 . 1 1 42 42 LEU HB2 H 1 0.99 0.02 . 2 . . . . . . . . 6581 1 465 . 1 1 42 42 LEU HB3 H 1 1.85 0.02 . 2 . . . . . . . . 6581 1 466 . 1 1 42 42 LEU CG C 13 26.6 0.06 . 1 . . . . . . . . 6581 1 467 . 1 1 42 42 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 6581 1 468 . 1 1 42 42 LEU HD11 H 1 0.74 0.02 . 2 . . . . . . . . 6581 1 469 . 1 1 42 42 LEU HD12 H 1 0.74 0.02 . 2 . . . . . . . . 6581 1 470 . 1 1 42 42 LEU HD13 H 1 0.74 0.02 . 2 . . . . . . . . 6581 1 471 . 1 1 42 42 LEU HD21 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 472 . 1 1 42 42 LEU HD22 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 473 . 1 1 42 42 LEU HD23 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 474 . 1 1 42 42 LEU CD1 C 13 25.3 0.06 . 1 . . . . . . . . 6581 1 475 . 1 1 42 42 LEU CD2 C 13 24.8 0.06 . 1 . . . . . . . . 6581 1 476 . 1 1 42 42 LEU C C 13 175.0 0.06 . 1 . . . . . . . . 6581 1 477 . 1 1 43 43 SER N N 15 116.7 0.06 . 1 . . . . . . . . 6581 1 478 . 1 1 43 43 SER H H 1 7.75 0.02 . 1 . . . . . . . . 6581 1 479 . 1 1 43 43 SER CA C 13 58.3 0.06 . 1 . . . . . . . . 6581 1 480 . 1 1 43 43 SER HA H 1 4.79 0.02 . 1 . . . . . . . . 6581 1 481 . 1 1 43 43 SER CB C 13 64.6 0.06 . 1 . . . . . . . . 6581 1 482 . 1 1 43 43 SER HB2 H 1 3.79 0.02 . 2 . . . . . . . . 6581 1 483 . 1 1 43 43 SER HB3 H 1 4.04 0.02 . 2 . . . . . . . . 6581 1 484 . 1 1 43 43 SER C C 13 173.9 0.06 . 1 . . . . . . . . 6581 1 485 . 1 1 44 44 PHE N N 15 116.7 0.06 . 1 . . . . . . . . 6581 1 486 . 1 1 44 44 PHE H H 1 8.83 0.02 . 1 . . . . . . . . 6581 1 487 . 1 1 44 44 PHE CA C 13 56.4 0.06 . 1 . . . . . . . . 6581 1 488 . 1 1 44 44 PHE HA H 1 4.94 0.02 . 1 . . . . . . . . 6581 1 489 . 1 1 44 44 PHE CB C 13 40.6 0.06 . 1 . . . . . . . . 6581 1 490 . 1 1 44 44 PHE HB2 H 1 3.32 0.02 . 2 . . . . . . . . 6581 1 491 . 1 1 44 44 PHE HB3 H 1 3.43 0.02 . 2 . . . . . . . . 6581 1 492 . 1 1 44 44 PHE HD1 H 1 7.10 0.02 . 1 . . . . . . . . 6581 1 493 . 1 1 44 44 PHE HD2 H 1 7.10 0.02 . 1 . . . . . . . . 6581 1 494 . 1 1 44 44 PHE HE1 H 1 7.51 0.02 . 1 . . . . . . . . 6581 1 495 . 1 1 44 44 PHE HE2 H 1 7.51 0.02 . 1 . . . . . . . . 6581 1 496 . 1 1 44 44 PHE CD1 C 13 134.3 0.06 . 1 . . . . . . . . 6581 1 497 . 1 1 44 44 PHE CE1 C 13 131.4 0.06 . 1 . . . . . . . . 6581 1 498 . 1 1 44 44 PHE CZ C 13 128.3 0.06 . 1 . . . . . . . . 6581 1 499 . 1 1 44 44 PHE HZ H 1 6.84 0.02 . 1 . . . . . . . . 6581 1 500 . 1 1 44 44 PHE C C 13 173.7 0.06 . 1 . . . . . . . . 6581 1 501 . 1 1 45 45 GLN N N 15 120.2 0.06 . 1 . . . . . . . . 6581 1 502 . 1 1 45 45 GLN H H 1 9.08 0.02 . 1 . . . . . . . . 6581 1 503 . 1 1 45 45 GLN CA C 13 53.7 0.06 . 1 . . . . . . . . 6581 1 504 . 1 1 45 45 GLN HA H 1 5.06 0.02 . 1 . . . . . . . . 6581 1 505 . 1 1 45 45 GLN CB C 13 32.7 0.06 . 1 . . . . . . . . 6581 1 506 . 1 1 45 45 GLN HB2 H 1 1.99 0.02 . 2 . . . . . . . . 6581 1 507 . 1 1 45 45 GLN HB3 H 1 2.10 0.02 . 2 . . . . . . . . 6581 1 508 . 1 1 45 45 GLN CG C 13 35.2 0.06 . 1 . . . . . . . . 6581 1 509 . 1 1 45 45 GLN HG2 H 1 2.36 0.02 . 1 . . . . . . . . 6581 1 510 . 1 1 45 45 GLN HG3 H 1 2.36 0.02 . 1 . . . . . . . . 6581 1 511 . 1 1 45 45 GLN NE2 N 15 112.4 0.06 . 1 . . . . . . . . 6581 1 512 . 1 1 45 45 GLN HE21 H 1 6.80 0.02 . 2 . . . . . . . . 6581 1 513 . 1 1 45 45 GLN HE22 H 1 7.69 0.02 . 2 . . . . . . . . 6581 1 514 . 1 1 45 45 GLN C C 13 174.9 0.06 . 1 . . . . . . . . 6581 1 515 . 1 1 46 46 LYS N N 15 122.1 0.06 . 1 . . . . . . . . 6581 1 516 . 1 1 46 46 LYS H H 1 9.31 0.02 . 1 . . . . . . . . 6581 1 517 . 1 1 46 46 LYS CA C 13 58.8 0.06 . 1 . . . . . . . . 6581 1 518 . 1 1 46 46 LYS HA H 1 3.39 0.02 . 1 . . . . . . . . 6581 1 519 . 1 1 46 46 LYS CB C 13 32.6 0.06 . 1 . . . . . . . . 6581 1 520 . 1 1 46 46 LYS HB2 H 1 1.50 0.02 . 2 . . . . . . . . 6581 1 521 . 1 1 46 46 LYS HB3 H 1 1.67 0.02 . 2 . . . . . . . . 6581 1 522 . 1 1 46 46 LYS CG C 13 24.5 0.06 . 1 . . . . . . . . 6581 1 523 . 1 1 46 46 LYS HG2 H 1 1.10 0.02 . 2 . . . . . . . . 6581 1 524 . 1 1 46 46 LYS HG3 H 1 1.13 0.02 . 2 . . . . . . . . 6581 1 525 . 1 1 46 46 LYS CD C 13 29.7 0.06 . 1 . . . . . . . . 6581 1 526 . 1 1 46 46 LYS HD2 H 1 1.63 0.02 . 2 . . . . . . . . 6581 1 527 . 1 1 46 46 LYS HD3 H 1 1.65 0.02 . 2 . . . . . . . . 6581 1 528 . 1 1 46 46 LYS CE C 13 42.1 0.06 . 1 . . . . . . . . 6581 1 529 . 1 1 46 46 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . 6581 1 530 . 1 1 46 46 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . 6581 1 531 . 1 1 46 46 LYS C C 13 176.9 0.06 . 1 . . . . . . . . 6581 1 532 . 1 1 47 47 GLY N N 15 115.4 0.06 . 1 . . . . . . . . 6581 1 533 . 1 1 47 47 GLY H H 1 8.92 0.02 . 1 . . . . . . . . 6581 1 534 . 1 1 47 47 GLY CA C 13 45.0 0.06 . 1 . . . . . . . . 6581 1 535 . 1 1 47 47 GLY HA2 H 1 3.44 0.02 . 2 . . . . . . . . 6581 1 536 . 1 1 47 47 GLY HA3 H 1 4.51 0.02 . 2 . . . . . . . . 6581 1 537 . 1 1 47 47 GLY C C 13 174.2 0.06 . 1 . . . . . . . . 6581 1 538 . 1 1 48 48 ASP N N 15 122.8 0.06 . 1 . . . . . . . . 6581 1 539 . 1 1 48 48 ASP H H 1 8.64 0.02 . 1 . . . . . . . . 6581 1 540 . 1 1 48 48 ASP CA C 13 55.7 0.06 . 1 . . . . . . . . 6581 1 541 . 1 1 48 48 ASP HA H 1 4.56 0.02 . 1 . . . . . . . . 6581 1 542 . 1 1 48 48 ASP CB C 13 41.3 0.06 . 1 . . . . . . . . 6581 1 543 . 1 1 48 48 ASP HB2 H 1 2.66 0.02 . 2 . . . . . . . . 6581 1 544 . 1 1 48 48 ASP HB3 H 1 3.00 0.02 . 2 . . . . . . . . 6581 1 545 . 1 1 48 48 ASP C C 13 175.6 0.06 . 1 . . . . . . . . 6581 1 546 . 1 1 49 49 GLN N N 15 118.5 0.06 . 1 . . . . . . . . 6581 1 547 . 1 1 49 49 GLN H H 1 8.47 0.02 . 1 . . . . . . . . 6581 1 548 . 1 1 49 49 GLN CA C 13 54.6 0.06 . 1 . . . . . . . . 6581 1 549 . 1 1 49 49 GLN HA H 1 5.45 0.02 . 1 . . . . . . . . 6581 1 550 . 1 1 49 49 GLN CB C 13 31.1 0.06 . 1 . . . . . . . . 6581 1 551 . 1 1 49 49 GLN HB2 H 1 1.92 0.02 . 2 . . . . . . . . 6581 1 552 . 1 1 49 49 GLN HB3 H 1 2.01 0.02 . 2 . . . . . . . . 6581 1 553 . 1 1 49 49 GLN CG C 13 34.6 0.06 . 1 . . . . . . . . 6581 1 554 . 1 1 49 49 GLN HG2 H 1 2.05 0.02 . 2 . . . . . . . . 6581 1 555 . 1 1 49 49 GLN HG3 H 1 2.59 0.02 . 2 . . . . . . . . 6581 1 556 . 1 1 49 49 GLN NE2 N 15 109.4 0.06 . 1 . . . . . . . . 6581 1 557 . 1 1 49 49 GLN HE21 H 1 6.70 0.02 . 2 . . . . . . . . 6581 1 558 . 1 1 49 49 GLN HE22 H 1 7.23 0.02 . 2 . . . . . . . . 6581 1 559 . 1 1 49 49 GLN C C 13 176.6 0.06 . 1 . . . . . . . . 6581 1 560 . 1 1 50 50 MET N N 15 121.3 0.06 . 1 . . . . . . . . 6581 1 561 . 1 1 50 50 MET H H 1 9.17 0.02 . 1 . . . . . . . . 6581 1 562 . 1 1 50 50 MET CA C 13 54.3 0.06 . 1 . . . . . . . . 6581 1 563 . 1 1 50 50 MET HA H 1 5.11 0.02 . 1 . . . . . . . . 6581 1 564 . 1 1 50 50 MET CB C 13 39.0 0.06 . 1 . . . . . . . . 6581 1 565 . 1 1 50 50 MET HB2 H 1 1.46 0.02 . 2 . . . . . . . . 6581 1 566 . 1 1 50 50 MET HB3 H 1 1.72 0.02 . 2 . . . . . . . . 6581 1 567 . 1 1 50 50 MET CG C 13 32.9 0.06 . 1 . . . . . . . . 6581 1 568 . 1 1 50 50 MET HG2 H 1 2.09 0.02 . 2 . . . . . . . . 6581 1 569 . 1 1 50 50 MET HG3 H 1 2.34 0.02 . 2 . . . . . . . . 6581 1 570 . 1 1 50 50 MET HE1 H 1 0.99 0.02 . 1 . . . . . . . . 6581 1 571 . 1 1 50 50 MET HE2 H 1 0.99 0.02 . 1 . . . . . . . . 6581 1 572 . 1 1 50 50 MET HE3 H 1 0.99 0.02 . 1 . . . . . . . . 6581 1 573 . 1 1 50 50 MET CE C 13 17.2 0.06 . 1 . . . . . . . . 6581 1 574 . 1 1 50 50 MET C C 13 173.1 0.06 . 1 . . . . . . . . 6581 1 575 . 1 1 51 51 VAL N N 15 120.2 0.06 . 1 . . . . . . . . 6581 1 576 . 1 1 51 51 VAL H H 1 8.90 0.02 . 1 . . . . . . . . 6581 1 577 . 1 1 51 51 VAL CA C 13 59.9 0.06 . 1 . . . . . . . . 6581 1 578 . 1 1 51 51 VAL HA H 1 4.91 0.02 . 1 . . . . . . . . 6581 1 579 . 1 1 51 51 VAL CB C 13 34.1 0.06 . 1 . . . . . . . . 6581 1 580 . 1 1 51 51 VAL HB H 1 1.85 0.02 . 1 . . . . . . . . 6581 1 581 . 1 1 51 51 VAL HG11 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 582 . 1 1 51 51 VAL HG12 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 583 . 1 1 51 51 VAL HG13 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 584 . 1 1 51 51 VAL HG21 H 1 0.93 0.02 . 2 . . . . . . . . 6581 1 585 . 1 1 51 51 VAL HG22 H 1 0.93 0.02 . 2 . . . . . . . . 6581 1 586 . 1 1 51 51 VAL HG23 H 1 0.93 0.02 . 2 . . . . . . . . 6581 1 587 . 1 1 51 51 VAL CG1 C 13 21.0 0.06 . 1 . . . . . . . . 6581 1 588 . 1 1 51 51 VAL CG2 C 13 21.8 0.06 . 1 . . . . . . . . 6581 1 589 . 1 1 51 51 VAL C C 13 175.6 0.06 . 1 . . . . . . . . 6581 1 590 . 1 1 52 52 VAL N N 15 127.1 0.06 . 1 . . . . . . . . 6581 1 591 . 1 1 52 52 VAL H H 1 8.90 0.02 . 1 . . . . . . . . 6581 1 592 . 1 1 52 52 VAL CA C 13 64.0 0.06 . 1 . . . . . . . . 6581 1 593 . 1 1 52 52 VAL HA H 1 3.88 0.02 . 1 . . . . . . . . 6581 1 594 . 1 1 52 52 VAL CB C 13 32.0 0.06 . 1 . . . . . . . . 6581 1 595 . 1 1 52 52 VAL HB H 1 1.85 0.02 . 1 . . . . . . . . 6581 1 596 . 1 1 52 52 VAL HG11 H 1 0.55 0.02 . 2 . . . . . . . . 6581 1 597 . 1 1 52 52 VAL HG12 H 1 0.55 0.02 . 2 . . . . . . . . 6581 1 598 . 1 1 52 52 VAL HG13 H 1 0.55 0.02 . 2 . . . . . . . . 6581 1 599 . 1 1 52 52 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 6581 1 600 . 1 1 52 52 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 6581 1 601 . 1 1 52 52 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 6581 1 602 . 1 1 52 52 VAL CG1 C 13 21.8 0.06 . 1 . . . . . . . . 6581 1 603 . 1 1 52 52 VAL CG2 C 13 24.3 0.06 . 1 . . . . . . . . 6581 1 604 . 1 1 52 52 VAL C C 13 174.7 0.06 . 1 . . . . . . . . 6581 1 605 . 1 1 53 53 LEU N N 15 128.2 0.06 . 1 . . . . . . . . 6581 1 606 . 1 1 53 53 LEU H H 1 9.22 0.02 . 1 . . . . . . . . 6581 1 607 . 1 1 53 53 LEU CA C 13 55.4 0.06 . 1 . . . . . . . . 6581 1 608 . 1 1 53 53 LEU HA H 1 4.40 0.02 . 1 . . . . . . . . 6581 1 609 . 1 1 53 53 LEU CB C 13 43.1 0.06 . 1 . . . . . . . . 6581 1 610 . 1 1 53 53 LEU HB2 H 1 1.21 0.02 . 2 . . . . . . . . 6581 1 611 . 1 1 53 53 LEU HB3 H 1 1.61 0.02 . 2 . . . . . . . . 6581 1 612 . 1 1 53 53 LEU CG C 13 27.1 0.06 . 1 . . . . . . . . 6581 1 613 . 1 1 53 53 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 6581 1 614 . 1 1 53 53 LEU HD11 H 1 0.70 0.02 . 2 . . . . . . . . 6581 1 615 . 1 1 53 53 LEU HD12 H 1 0.70 0.02 . 2 . . . . . . . . 6581 1 616 . 1 1 53 53 LEU HD13 H 1 0.70 0.02 . 2 . . . . . . . . 6581 1 617 . 1 1 53 53 LEU HD21 H 1 0.72 0.02 . 2 . . . . . . . . 6581 1 618 . 1 1 53 53 LEU HD22 H 1 0.72 0.02 . 2 . . . . . . . . 6581 1 619 . 1 1 53 53 LEU HD23 H 1 0.72 0.02 . 2 . . . . . . . . 6581 1 620 . 1 1 53 53 LEU CD1 C 13 25.5 0.06 . 1 . . . . . . . . 6581 1 621 . 1 1 53 53 LEU CD2 C 13 22.3 0.06 . 1 . . . . . . . . 6581 1 622 . 1 1 53 53 LEU C C 13 177.5 0.06 . 1 . . . . . . . . 6581 1 623 . 1 1 54 54 GLU N N 15 116.1 0.06 . 1 . . . . . . . . 6581 1 624 . 1 1 54 54 GLU H H 1 7.52 0.02 . 1 . . . . . . . . 6581 1 625 . 1 1 54 54 GLU CA C 13 56.3 0.06 . 1 . . . . . . . . 6581 1 626 . 1 1 54 54 GLU HA H 1 4.50 0.02 . 1 . . . . . . . . 6581 1 627 . 1 1 54 54 GLU CB C 13 34.1 0.06 . 1 . . . . . . . . 6581 1 628 . 1 1 54 54 GLU HB2 H 1 1.96 0.02 . 2 . . . . . . . . 6581 1 629 . 1 1 54 54 GLU HB3 H 1 2.17 0.02 . 2 . . . . . . . . 6581 1 630 . 1 1 54 54 GLU CG C 13 35.9 0.06 . 1 . . . . . . . . 6581 1 631 . 1 1 54 54 GLU HG2 H 1 2.14 0.02 . 2 . . . . . . . . 6581 1 632 . 1 1 54 54 GLU HG3 H 1 2.36 0.02 . 2 . . . . . . . . 6581 1 633 . 1 1 54 54 GLU C C 13 175.0 0.06 . 1 . . . . . . . . 6581 1 634 . 1 1 55 55 GLU N N 15 123.7 0.06 . 1 . . . . . . . . 6581 1 635 . 1 1 55 55 GLU H H 1 8.85 0.02 . 1 . . . . . . . . 6581 1 636 . 1 1 55 55 GLU CA C 13 54.4 0.06 . 1 . . . . . . . . 6581 1 637 . 1 1 55 55 GLU HA H 1 4.07 0.02 . 1 . . . . . . . . 6581 1 638 . 1 1 55 55 GLU CB C 13 29.0 0.06 . 1 . . . . . . . . 6581 1 639 . 1 1 55 55 GLU HB2 H 1 1.22 0.02 . 1 . . . . . . . . 6581 1 640 . 1 1 55 55 GLU HB3 H 1 1.22 0.02 . 1 . . . . . . . . 6581 1 641 . 1 1 55 55 GLU CG C 13 34.5 0.06 . 1 . . . . . . . . 6581 1 642 . 1 1 55 55 GLU HG2 H 1 1.32 0.02 . 2 . . . . . . . . 6581 1 643 . 1 1 55 55 GLU HG3 H 1 1.42 0.02 . 2 . . . . . . . . 6581 1 644 . 1 1 55 55 GLU C C 13 175.1 0.06 . 1 . . . . . . . . 6581 1 645 . 1 1 56 56 SER N N 15 116.1 0.06 . 1 . . . . . . . . 6581 1 646 . 1 1 56 56 SER H H 1 7.53 0.02 . 1 . . . . . . . . 6581 1 647 . 1 1 56 56 SER CA C 13 57.0 0.06 . 1 . . . . . . . . 6581 1 648 . 1 1 56 56 SER HA H 1 4.51 0.02 . 1 . . . . . . . . 6581 1 649 . 1 1 56 56 SER CB C 13 62.4 0.06 . 1 . . . . . . . . 6581 1 650 . 1 1 56 56 SER HB2 H 1 3.83 0.02 . 2 . . . . . . . . 6581 1 651 . 1 1 56 56 SER HB3 H 1 4.06 0.02 . 2 . . . . . . . . 6581 1 652 . 1 1 56 56 SER C C 13 173.5 0.06 . 1 . . . . . . . . 6581 1 653 . 1 1 57 57 GLY N N 15 109.2 0.06 . 1 . . . . . . . . 6581 1 654 . 1 1 57 57 GLY H H 1 8.17 0.02 . 1 . . . . . . . . 6581 1 655 . 1 1 57 57 GLY CA C 13 45.1 0.06 . 1 . . . . . . . . 6581 1 656 . 1 1 57 57 GLY HA2 H 1 3.97 0.02 . 1 . . . . . . . . 6581 1 657 . 1 1 57 57 GLY HA3 H 1 3.97 0.02 . 1 . . . . . . . . 6581 1 658 . 1 1 57 57 GLY C C 13 172.3 0.06 . 1 . . . . . . . . 6581 1 659 . 1 1 58 58 GLU N N 15 117.6 0.06 . 1 . . . . . . . . 6581 1 660 . 1 1 58 58 GLU H H 1 7.85 0.02 . 1 . . . . . . . . 6581 1 661 . 1 1 58 58 GLU CA C 13 58.6 0.06 . 1 . . . . . . . . 6581 1 662 . 1 1 58 58 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 6581 1 663 . 1 1 58 58 GLU CB C 13 30.1 0.06 . 1 . . . . . . . . 6581 1 664 . 1 1 58 58 GLU HB2 H 1 1.88 0.02 . 2 . . . . . . . . 6581 1 665 . 1 1 58 58 GLU HB3 H 1 2.08 0.02 . 2 . . . . . . . . 6581 1 666 . 1 1 58 58 GLU CG C 13 37.8 0.06 . 1 . . . . . . . . 6581 1 667 . 1 1 58 58 GLU HG2 H 1 2.16 0.02 . 2 . . . . . . . . 6581 1 668 . 1 1 58 58 GLU HG3 H 1 2.52 0.02 . 2 . . . . . . . . 6581 1 669 . 1 1 58 58 GLU C C 13 176.9 0.06 . 1 . . . . . . . . 6581 1 670 . 1 1 59 59 TRP N N 15 121.5 0.06 . 1 . . . . . . . . 6581 1 671 . 1 1 59 59 TRP H H 1 9.10 0.02 . 1 . . . . . . . . 6581 1 672 . 1 1 59 59 TRP CA C 13 55.6 0.06 . 1 . . . . . . . . 6581 1 673 . 1 1 59 59 TRP HA H 1 4.82 0.02 . 1 . . . . . . . . 6581 1 674 . 1 1 59 59 TRP CB C 13 27.7 0.06 . 1 . . . . . . . . 6581 1 675 . 1 1 59 59 TRP HB2 H 1 2.00 0.02 . 2 . . . . . . . . 6581 1 676 . 1 1 59 59 TRP HB3 H 1 2.49 0.02 . 2 . . . . . . . . 6581 1 677 . 1 1 59 59 TRP CD1 C 13 127.2 0.06 . 1 . . . . . . . . 6581 1 678 . 1 1 59 59 TRP CE3 C 13 119.7 0.06 . 1 . . . . . . . . 6581 1 679 . 1 1 59 59 TRP NE1 N 15 129.9 0.06 . 1 . . . . . . . . 6581 1 680 . 1 1 59 59 TRP HD1 H 1 7.12 0.02 . 1 . . . . . . . . 6581 1 681 . 1 1 59 59 TRP HE3 H 1 7.08 0.02 . 1 . . . . . . . . 6581 1 682 . 1 1 59 59 TRP CZ3 C 13 122.8 0.06 . 1 . . . . . . . . 6581 1 683 . 1 1 59 59 TRP CZ2 C 13 114.7 0.06 . 1 . . . . . . . . 6581 1 684 . 1 1 59 59 TRP HE1 H 1 9.87 0.02 . 1 . . . . . . . . 6581 1 685 . 1 1 59 59 TRP HZ3 H 1 6.95 0.02 . 1 . . . . . . . . 6581 1 686 . 1 1 59 59 TRP CH2 C 13 123.5 0.06 . 1 . . . . . . . . 6581 1 687 . 1 1 59 59 TRP HZ2 H 1 7.94 0.02 . 1 . . . . . . . . 6581 1 688 . 1 1 59 59 TRP HH2 H 1 7.47 0.02 . 1 . . . . . . . . 6581 1 689 . 1 1 59 59 TRP C C 13 175.3 0.06 . 1 . . . . . . . . 6581 1 690 . 1 1 60 60 TRP N N 15 122.8 0.06 . 1 . . . . . . . . 6581 1 691 . 1 1 60 60 TRP H H 1 8.68 0.02 . 1 . . . . . . . . 6581 1 692 . 1 1 60 60 TRP CA C 13 53.1 0.06 . 1 . . . . . . . . 6581 1 693 . 1 1 60 60 TRP HA H 1 5.56 0.02 . 1 . . . . . . . . 6581 1 694 . 1 1 60 60 TRP CB C 13 31.2 0.06 . 1 . . . . . . . . 6581 1 695 . 1 1 60 60 TRP HB2 H 1 2.92 0.02 . 2 . . . . . . . . 6581 1 696 . 1 1 60 60 TRP HB3 H 1 3.25 0.02 . 2 . . . . . . . . 6581 1 697 . 1 1 60 60 TRP CD1 C 13 124.6 0.06 . 1 . . . . . . . . 6581 1 698 . 1 1 60 60 TRP CE3 C 13 118.9 0.06 . 1 . . . . . . . . 6581 1 699 . 1 1 60 60 TRP NE1 N 15 129.3 0.06 . 1 . . . . . . . . 6581 1 700 . 1 1 60 60 TRP HD1 H 1 6.98 0.02 . 1 . . . . . . . . 6581 1 701 . 1 1 60 60 TRP HE3 H 1 7.10 0.02 . 1 . . . . . . . . 6581 1 702 . 1 1 60 60 TRP CZ3 C 13 120.6 0.06 . 1 . . . . . . . . 6581 1 703 . 1 1 60 60 TRP CZ2 C 13 115.0 0.06 . 1 . . . . . . . . 6581 1 704 . 1 1 60 60 TRP HE1 H 1 9.75 0.02 . 1 . . . . . . . . 6581 1 705 . 1 1 60 60 TRP HZ3 H 1 6.75 0.02 . 1 . . . . . . . . 6581 1 706 . 1 1 60 60 TRP CH2 C 13 124.3 0.06 . 1 . . . . . . . . 6581 1 707 . 1 1 60 60 TRP HZ2 H 1 7.56 0.02 . 1 . . . . . . . . 6581 1 708 . 1 1 60 60 TRP HH2 H 1 7.17 0.02 . 1 . . . . . . . . 6581 1 709 . 1 1 60 60 TRP C C 13 176.9 0.06 . 1 . . . . . . . . 6581 1 710 . 1 1 61 61 LYS N N 15 123.9 0.06 . 1 . . . . . . . . 6581 1 711 . 1 1 61 61 LYS H H 1 8.88 0.02 . 1 . . . . . . . . 6581 1 712 . 1 1 61 61 LYS CA C 13 56.4 0.06 . 1 . . . . . . . . 6581 1 713 . 1 1 61 61 LYS HA H 1 4.30 0.02 . 1 . . . . . . . . 6581 1 714 . 1 1 61 61 LYS CB C 13 34.1 0.06 . 1 . . . . . . . . 6581 1 715 . 1 1 61 61 LYS HB2 H 1 1.62 0.02 . 2 . . . . . . . . 6581 1 716 . 1 1 61 61 LYS HB3 H 1 1.65 0.02 . 2 . . . . . . . . 6581 1 717 . 1 1 61 61 LYS CG C 13 25.9 0.06 . 1 . . . . . . . . 6581 1 718 . 1 1 61 61 LYS HG2 H 1 0.60 0.02 . 2 . . . . . . . . 6581 1 719 . 1 1 61 61 LYS HG3 H 1 1.15 0.02 . 2 . . . . . . . . 6581 1 720 . 1 1 61 61 LYS CD C 13 29.0 0.06 . 1 . . . . . . . . 6581 1 721 . 1 1 61 61 LYS HD2 H 1 1.40 0.02 . 1 . . . . . . . . 6581 1 722 . 1 1 61 61 LYS HD3 H 1 1.40 0.02 . 1 . . . . . . . . 6581 1 723 . 1 1 61 61 LYS CE C 13 42.1 0.06 . 1 . . . . . . . . 6581 1 724 . 1 1 61 61 LYS HE2 H 1 2.63 0.02 . 2 . . . . . . . . 6581 1 725 . 1 1 61 61 LYS HE3 H 1 2.75 0.02 . 2 . . . . . . . . 6581 1 726 . 1 1 61 61 LYS C C 13 175.2 0.06 . 1 . . . . . . . . 6581 1 727 . 1 1 62 62 ALA N N 15 131.6 0.06 . 1 . . . . . . . . 6581 1 728 . 1 1 62 62 ALA H H 1 9.49 0.02 . 1 . . . . . . . . 6581 1 729 . 1 1 62 62 ALA CA C 13 50.9 0.06 . 1 . . . . . . . . 6581 1 730 . 1 1 62 62 ALA HA H 1 5.45 0.02 . 1 . . . . . . . . 6581 1 731 . 1 1 62 62 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 6581 1 732 . 1 1 62 62 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 6581 1 733 . 1 1 62 62 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 6581 1 734 . 1 1 62 62 ALA CB C 13 25.0 0.06 . 1 . . . . . . . . 6581 1 735 . 1 1 62 62 ALA C C 13 173.5 0.06 . 1 . . . . . . . . 6581 1 736 . 1 1 63 63 ARG N N 15 117.4 0.06 . 1 . . . . . . . . 6581 1 737 . 1 1 63 63 ARG H H 1 8.86 0.02 . 1 . . . . . . . . 6581 1 738 . 1 1 63 63 ARG CA C 13 53.4 0.06 . 1 . . . . . . . . 6581 1 739 . 1 1 63 63 ARG HA H 1 5.22 0.02 . 1 . . . . . . . . 6581 1 740 . 1 1 63 63 ARG CB C 13 34.5 0.06 . 1 . . . . . . . . 6581 1 741 . 1 1 63 63 ARG HB2 H 1 1.63 0.02 . 1 . . . . . . . . 6581 1 742 . 1 1 63 63 ARG HB3 H 1 1.63 0.02 . 1 . . . . . . . . 6581 1 743 . 1 1 63 63 ARG CG C 13 27.1 0.06 . 1 . . . . . . . . 6581 1 744 . 1 1 63 63 ARG HG2 H 1 1.30 0.02 . 2 . . . . . . . . 6581 1 745 . 1 1 63 63 ARG HG3 H 1 1.40 0.02 . 2 . . . . . . . . 6581 1 746 . 1 1 63 63 ARG CD C 13 43.4 0.06 . 1 . . . . . . . . 6581 1 747 . 1 1 63 63 ARG HD2 H 1 3.08 0.02 . 2 . . . . . . . . 6581 1 748 . 1 1 63 63 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . 6581 1 749 . 1 1 63 63 ARG NE N 15 83.2 0.06 . 1 . . . . . . . . 6581 1 750 . 1 1 63 63 ARG HE H 1 7.42 0.02 . 1 . . . . . . . . 6581 1 751 . 1 1 63 63 ARG C C 13 176.1 0.06 . 1 . . . . . . . . 6581 1 752 . 1 1 64 64 SER N N 15 119.3 0.06 . 1 . . . . . . . . 6581 1 753 . 1 1 64 64 SER H H 1 8.98 0.02 . 1 . . . . . . . . 6581 1 754 . 1 1 64 64 SER CA C 13 58.3 0.06 . 1 . . . . . . . . 6581 1 755 . 1 1 64 64 SER HA H 1 4.52 0.02 . 1 . . . . . . . . 6581 1 756 . 1 1 64 64 SER CB C 13 63.4 0.06 . 1 . . . . . . . . 6581 1 757 . 1 1 64 64 SER HB2 H 1 4.16 0.02 . 1 . . . . . . . . 6581 1 758 . 1 1 64 64 SER HB3 H 1 4.16 0.02 . 1 . . . . . . . . 6581 1 759 . 1 1 64 64 SER C C 13 177.2 0.06 . 1 . . . . . . . . 6581 1 760 . 1 1 65 65 LEU N N 15 130.4 0.06 . 1 . . . . . . . . 6581 1 761 . 1 1 65 65 LEU H H 1 8.69 0.02 . 1 . . . . . . . . 6581 1 762 . 1 1 65 65 LEU CA C 13 57.3 0.06 . 1 . . . . . . . . 6581 1 763 . 1 1 65 65 LEU HA H 1 4.28 0.02 . 1 . . . . . . . . 6581 1 764 . 1 1 65 65 LEU CB C 13 41.0 0.06 . 1 . . . . . . . . 6581 1 765 . 1 1 65 65 LEU HB2 H 1 1.61 0.02 . 2 . . . . . . . . 6581 1 766 . 1 1 65 65 LEU HB3 H 1 1.74 0.02 . 2 . . . . . . . . 6581 1 767 . 1 1 65 65 LEU CG C 13 27.9 0.06 . 1 . . . . . . . . 6581 1 768 . 1 1 65 65 LEU HG H 1 1.60 0.02 . 1 . . . . . . . . 6581 1 769 . 1 1 65 65 LEU HD11 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 770 . 1 1 65 65 LEU HD12 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 771 . 1 1 65 65 LEU HD13 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 772 . 1 1 65 65 LEU HD21 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 773 . 1 1 65 65 LEU HD22 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 774 . 1 1 65 65 LEU HD23 H 1 0.87 0.02 . 2 . . . . . . . . 6581 1 775 . 1 1 65 65 LEU CD1 C 13 25.3 0.06 . 1 . . . . . . . . 6581 1 776 . 1 1 65 65 LEU CD2 C 13 23.0 0.06 . 1 . . . . . . . . 6581 1 777 . 1 1 65 65 LEU C C 13 177.5 0.06 . 1 . . . . . . . . 6581 1 778 . 1 1 66 66 ALA N N 15 120.8 0.06 . 1 . . . . . . . . 6581 1 779 . 1 1 66 66 ALA H H 1 8.36 0.02 . 1 . . . . . . . . 6581 1 780 . 1 1 66 66 ALA CA C 13 54.4 0.06 . 1 . . . . . . . . 6581 1 781 . 1 1 66 66 ALA HA H 1 4.43 0.02 . 1 . . . . . . . . 6581 1 782 . 1 1 66 66 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 6581 1 783 . 1 1 66 66 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 6581 1 784 . 1 1 66 66 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 6581 1 785 . 1 1 66 66 ALA CB C 13 19.8 0.06 . 1 . . . . . . . . 6581 1 786 . 1 1 66 66 ALA C C 13 179.6 0.06 . 1 . . . . . . . . 6581 1 787 . 1 1 67 67 THR N N 15 103.8 0.06 . 1 . . . . . . . . 6581 1 788 . 1 1 67 67 THR H H 1 7.93 0.02 . 1 . . . . . . . . 6581 1 789 . 1 1 67 67 THR CA C 13 61.4 0.06 . 1 . . . . . . . . 6581 1 790 . 1 1 67 67 THR HA H 1 4.49 0.02 . 1 . . . . . . . . 6581 1 791 . 1 1 67 67 THR CB C 13 71.6 0.06 . 1 . . . . . . . . 6581 1 792 . 1 1 67 67 THR HB H 1 4.48 0.02 . 1 . . . . . . . . 6581 1 793 . 1 1 67 67 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 6581 1 794 . 1 1 67 67 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 6581 1 795 . 1 1 67 67 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 6581 1 796 . 1 1 67 67 THR CG2 C 13 21.3 0.06 . 1 . . . . . . . . 6581 1 797 . 1 1 67 67 THR C C 13 175.6 0.06 . 1 . . . . . . . . 6581 1 798 . 1 1 68 68 ARG N N 15 114.6 0.06 . 1 . . . . . . . . 6581 1 799 . 1 1 68 68 ARG H H 1 7.81 0.02 . 1 . . . . . . . . 6581 1 800 . 1 1 68 68 ARG CA C 13 58.4 0.06 . 1 . . . . . . . . 6581 1 801 . 1 1 68 68 ARG HA H 1 4.02 0.02 . 1 . . . . . . . . 6581 1 802 . 1 1 68 68 ARG CB C 13 27.2 0.06 . 1 . . . . . . . . 6581 1 803 . 1 1 68 68 ARG HB2 H 1 2.12 0.02 . 2 . . . . . . . . 6581 1 804 . 1 1 68 68 ARG HB3 H 1 2.25 0.02 . 2 . . . . . . . . 6581 1 805 . 1 1 68 68 ARG CG C 13 27.8 0.06 . 1 . . . . . . . . 6581 1 806 . 1 1 68 68 ARG HG2 H 1 1.59 0.02 . 1 . . . . . . . . 6581 1 807 . 1 1 68 68 ARG HG3 H 1 1.59 0.02 . 1 . . . . . . . . 6581 1 808 . 1 1 68 68 ARG CD C 13 43.4 0.06 . 1 . . . . . . . . 6581 1 809 . 1 1 68 68 ARG HD2 H 1 3.25 0.02 . 1 . . . . . . . . 6581 1 810 . 1 1 68 68 ARG HD3 H 1 3.25 0.02 . 1 . . . . . . . . 6581 1 811 . 1 1 68 68 ARG NE N 15 72.0 0.06 . 1 . . . . . . . . 6581 1 812 . 1 1 68 68 ARG HE H 1 6.85 0.02 . 1 . . . . . . . . 6581 1 813 . 1 1 68 68 ARG C C 13 174.6 0.06 . 1 . . . . . . . . 6581 1 814 . 1 1 69 69 LYS N N 15 120.0 0.06 . 1 . . . . . . . . 6581 1 815 . 1 1 69 69 LYS H H 1 7.67 0.02 . 1 . . . . . . . . 6581 1 816 . 1 1 69 69 LYS CA C 13 56.9 0.06 . 1 . . . . . . . . 6581 1 817 . 1 1 69 69 LYS HA H 1 4.37 0.02 . 1 . . . . . . . . 6581 1 818 . 1 1 69 69 LYS CB C 13 33.6 0.06 . 1 . . . . . . . . 6581 1 819 . 1 1 69 69 LYS HB2 H 1 1.70 0.02 . 2 . . . . . . . . 6581 1 820 . 1 1 69 69 LYS HB3 H 1 1.86 0.02 . 2 . . . . . . . . 6581 1 821 . 1 1 69 69 LYS CG C 13 25.8 0.06 . 1 . . . . . . . . 6581 1 822 . 1 1 69 69 LYS HG2 H 1 1.47 0.02 . 2 . . . . . . . . 6581 1 823 . 1 1 69 69 LYS HG3 H 1 1.54 0.02 . 2 . . . . . . . . 6581 1 824 . 1 1 69 69 LYS CD C 13 29.0 0.06 . 1 . . . . . . . . 6581 1 825 . 1 1 69 69 LYS HD2 H 1 1.76 0.02 . 1 . . . . . . . . 6581 1 826 . 1 1 69 69 LYS HD3 H 1 1.76 0.02 . 1 . . . . . . . . 6581 1 827 . 1 1 69 69 LYS CE C 13 42.5 0.06 . 1 . . . . . . . . 6581 1 828 . 1 1 69 69 LYS HE2 H 1 3.08 0.02 . 1 . . . . . . . . 6581 1 829 . 1 1 69 69 LYS HE3 H 1 3.08 0.02 . 1 . . . . . . . . 6581 1 830 . 1 1 69 69 LYS C C 13 174.8 0.06 . 1 . . . . . . . . 6581 1 831 . 1 1 70 70 GLU N N 15 118.7 0.06 . 1 . . . . . . . . 6581 1 832 . 1 1 70 70 GLU H H 1 8.51 0.02 . 1 . . . . . . . . 6581 1 833 . 1 1 70 70 GLU CA C 13 53.9 0.06 . 1 . . . . . . . . 6581 1 834 . 1 1 70 70 GLU HA H 1 5.66 0.02 . 1 . . . . . . . . 6581 1 835 . 1 1 70 70 GLU CB C 13 33.9 0.06 . 1 . . . . . . . . 6581 1 836 . 1 1 70 70 GLU HB2 H 1 1.81 0.02 . 2 . . . . . . . . 6581 1 837 . 1 1 70 70 GLU HB3 H 1 1.89 0.02 . 2 . . . . . . . . 6581 1 838 . 1 1 70 70 GLU CG C 13 36.5 0.06 . 1 . . . . . . . . 6581 1 839 . 1 1 70 70 GLU HG2 H 1 2.03 0.02 . 2 . . . . . . . . 6581 1 840 . 1 1 70 70 GLU HG3 H 1 2.32 0.02 . 2 . . . . . . . . 6581 1 841 . 1 1 70 70 GLU C C 13 176.5 0.06 . 1 . . . . . . . . 6581 1 842 . 1 1 71 71 GLY N N 15 107.4 0.06 . 1 . . . . . . . . 6581 1 843 . 1 1 71 71 GLY H H 1 8.73 0.02 . 1 . . . . . . . . 6581 1 844 . 1 1 71 71 GLY CA C 13 45.4 0.06 . 1 . . . . . . . . 6581 1 845 . 1 1 71 71 GLY HA2 H 1 4.09 0.02 . 2 . . . . . . . . 6581 1 846 . 1 1 71 71 GLY HA3 H 1 4.13 0.02 . 2 . . . . . . . . 6581 1 847 . 1 1 71 71 GLY C C 13 170.9 0.06 . 1 . . . . . . . . 6581 1 848 . 1 1 72 72 TYR N N 15 119.1 0.06 . 1 . . . . . . . . 6581 1 849 . 1 1 72 72 TYR H H 1 8.89 0.02 . 1 . . . . . . . . 6581 1 850 . 1 1 72 72 TYR CA C 13 59.2 0.06 . 1 . . . . . . . . 6581 1 851 . 1 1 72 72 TYR HA H 1 5.72 0.02 . 1 . . . . . . . . 6581 1 852 . 1 1 72 72 TYR CB C 13 40.9 0.06 . 1 . . . . . . . . 6581 1 853 . 1 1 72 72 TYR HB2 H 1 3.05 0.02 . 2 . . . . . . . . 6581 1 854 . 1 1 72 72 TYR HB3 H 1 3.24 0.02 . 2 . . . . . . . . 6581 1 855 . 1 1 72 72 TYR HD1 H 1 7.09 0.02 . 1 . . . . . . . . 6581 1 856 . 1 1 72 72 TYR HD2 H 1 7.09 0.02 . 1 . . . . . . . . 6581 1 857 . 1 1 72 72 TYR HE1 H 1 6.91 0.02 . 1 . . . . . . . . 6581 1 858 . 1 1 72 72 TYR HE2 H 1 6.91 0.02 . 1 . . . . . . . . 6581 1 859 . 1 1 72 72 TYR CD1 C 13 133.4 0.06 . 1 . . . . . . . . 6581 1 860 . 1 1 72 72 TYR CE1 C 13 118.0 0.06 . 1 . . . . . . . . 6581 1 861 . 1 1 72 72 TYR C C 13 176.3 0.06 . 1 . . . . . . . . 6581 1 862 . 1 1 73 73 ILE N N 15 112.4 0.06 . 1 . . . . . . . . 6581 1 863 . 1 1 73 73 ILE H H 1 9.80 0.02 . 1 . . . . . . . . 6581 1 864 . 1 1 73 73 ILE CA C 13 56.9 0.06 . 1 . . . . . . . . 6581 1 865 . 1 1 73 73 ILE HA H 1 5.37 0.02 . 1 . . . . . . . . 6581 1 866 . 1 1 73 73 ILE CB C 13 40.6 0.06 . 1 . . . . . . . . 6581 1 867 . 1 1 73 73 ILE HB H 1 1.65 0.02 . 1 . . . . . . . . 6581 1 868 . 1 1 73 73 ILE HG21 H 1 1.26 0.02 . 1 . . . . . . . . 6581 1 869 . 1 1 73 73 ILE HG22 H 1 1.26 0.02 . 1 . . . . . . . . 6581 1 870 . 1 1 73 73 ILE HG23 H 1 1.26 0.02 . 1 . . . . . . . . 6581 1 871 . 1 1 73 73 ILE CG2 C 13 21.4 0.06 . 1 . . . . . . . . 6581 1 872 . 1 1 73 73 ILE CG1 C 13 25.2 0.06 . 1 . . . . . . . . 6581 1 873 . 1 1 73 73 ILE HG12 H 1 1.25 0.02 . 2 . . . . . . . . 6581 1 874 . 1 1 73 73 ILE HG13 H 1 1.52 0.02 . 2 . . . . . . . . 6581 1 875 . 1 1 73 73 ILE HD11 H 1 0.64 0.02 . 1 . . . . . . . . 6581 1 876 . 1 1 73 73 ILE HD12 H 1 0.64 0.02 . 1 . . . . . . . . 6581 1 877 . 1 1 73 73 ILE HD13 H 1 0.64 0.02 . 1 . . . . . . . . 6581 1 878 . 1 1 73 73 ILE CD1 C 13 15.0 0.06 . 1 . . . . . . . . 6581 1 879 . 1 1 74 74 PRO CD C 13 49.9 0.06 . 1 . . . . . . . . 6581 1 880 . 1 1 74 74 PRO CA C 13 61.5 0.06 . 1 . . . . . . . . 6581 1 881 . 1 1 74 74 PRO HA H 1 3.17 0.02 . 1 . . . . . . . . 6581 1 882 . 1 1 74 74 PRO CB C 13 29.7 0.06 . 1 . . . . . . . . 6581 1 883 . 1 1 74 74 PRO HB2 H 1 0.17 0.02 . 2 . . . . . . . . 6581 1 884 . 1 1 74 74 PRO HB3 H 1 1.79 0.02 . 2 . . . . . . . . 6581 1 885 . 1 1 74 74 PRO CG C 13 25.9 0.06 . 1 . . . . . . . . 6581 1 886 . 1 1 74 74 PRO HG2 H 1 0.21 0.02 . 2 . . . . . . . . 6581 1 887 . 1 1 74 74 PRO HG3 H 1 1.13 0.02 . 2 . . . . . . . . 6581 1 888 . 1 1 74 74 PRO HD2 H 1 3.12 0.02 . 2 . . . . . . . . 6581 1 889 . 1 1 74 74 PRO HD3 H 1 3.23 0.02 . 2 . . . . . . . . 6581 1 890 . 1 1 74 74 PRO C C 13 178.1 0.06 . 1 . . . . . . . . 6581 1 891 . 1 1 75 75 SER N N 15 120.4 0.06 . 1 . . . . . . . . 6581 1 892 . 1 1 75 75 SER H H 1 6.97 0.02 . 1 . . . . . . . . 6581 1 893 . 1 1 75 75 SER CA C 13 61.5 0.06 . 1 . . . . . . . . 6581 1 894 . 1 1 75 75 SER HA H 1 2.69 0.02 . 1 . . . . . . . . 6581 1 895 . 1 1 75 75 SER CB C 13 61.1 0.06 . 1 . . . . . . . . 6581 1 896 . 1 1 75 75 SER HB2 H 1 1.59 0.02 . 2 . . . . . . . . 6581 1 897 . 1 1 75 75 SER HB3 H 1 2.15 0.02 . 2 . . . . . . . . 6581 1 898 . 1 1 75 75 SER C C 13 173.3 0.06 . 1 . . . . . . . . 6581 1 899 . 1 1 76 76 ASN N N 15 115.0 0.06 . 1 . . . . . . . . 6581 1 900 . 1 1 76 76 ASN H H 1 8.42 0.02 . 1 . . . . . . . . 6581 1 901 . 1 1 76 76 ASN CA C 13 54.1 0.06 . 1 . . . . . . . . 6581 1 902 . 1 1 76 76 ASN HA H 1 4.54 0.02 . 1 . . . . . . . . 6581 1 903 . 1 1 76 76 ASN CB C 13 35.8 0.06 . 1 . . . . . . . . 6581 1 904 . 1 1 76 76 ASN HB2 H 1 2.63 0.02 . 2 . . . . . . . . 6581 1 905 . 1 1 76 76 ASN HB3 H 1 2.98 0.02 . 2 . . . . . . . . 6581 1 906 . 1 1 76 76 ASN ND2 N 15 109.3 0.06 . 1 . . . . . . . . 6581 1 907 . 1 1 76 76 ASN HD21 H 1 7.04 0.02 . 2 . . . . . . . . 6581 1 908 . 1 1 76 76 ASN HD22 H 1 7.18 0.02 . 2 . . . . . . . . 6581 1 909 . 1 1 76 76 ASN C C 13 174.8 0.06 . 1 . . . . . . . . 6581 1 910 . 1 1 77 77 TYR N N 15 120.0 0.06 . 1 . . . . . . . . 6581 1 911 . 1 1 77 77 TYR H H 1 7.83 0.02 . 1 . . . . . . . . 6581 1 912 . 1 1 77 77 TYR CA C 13 58.3 0.06 . 1 . . . . . . . . 6581 1 913 . 1 1 77 77 TYR HA H 1 4.76 0.02 . 1 . . . . . . . . 6581 1 914 . 1 1 77 77 TYR CB C 13 39.7 0.06 . 1 . . . . . . . . 6581 1 915 . 1 1 77 77 TYR HB2 H 1 3.35 0.02 . 2 . . . . . . . . 6581 1 916 . 1 1 77 77 TYR HB3 H 1 3.67 0.02 . 2 . . . . . . . . 6581 1 917 . 1 1 77 77 TYR HD1 H 1 7.02 0.02 . 1 . . . . . . . . 6581 1 918 . 1 1 77 77 TYR HD2 H 1 7.02 0.02 . 1 . . . . . . . . 6581 1 919 . 1 1 77 77 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 6581 1 920 . 1 1 77 77 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 6581 1 921 . 1 1 77 77 TYR CD1 C 13 132.2 0.06 . 1 . . . . . . . . 6581 1 922 . 1 1 77 77 TYR CE1 C 13 118.2 0.06 . 1 . . . . . . . . 6581 1 923 . 1 1 77 77 TYR C C 13 174.9 0.06 . 1 . . . . . . . . 6581 1 924 . 1 1 78 78 VAL N N 15 108.3 0.06 . 1 . . . . . . . . 6581 1 925 . 1 1 78 78 VAL H H 1 7.08 0.02 . 1 . . . . . . . . 6581 1 926 . 1 1 78 78 VAL CA C 13 58.3 0.06 . 1 . . . . . . . . 6581 1 927 . 1 1 78 78 VAL HA H 1 5.34 0.02 . 1 . . . . . . . . 6581 1 928 . 1 1 78 78 VAL CB C 13 35.9 0.06 . 1 . . . . . . . . 6581 1 929 . 1 1 78 78 VAL HB H 1 1.77 0.02 . 1 . . . . . . . . 6581 1 930 . 1 1 78 78 VAL HG11 H 1 0.61 0.02 . 2 . . . . . . . . 6581 1 931 . 1 1 78 78 VAL HG12 H 1 0.61 0.02 . 2 . . . . . . . . 6581 1 932 . 1 1 78 78 VAL HG13 H 1 0.61 0.02 . 2 . . . . . . . . 6581 1 933 . 1 1 78 78 VAL HG21 H 1 0.39 0.02 . 2 . . . . . . . . 6581 1 934 . 1 1 78 78 VAL HG22 H 1 0.39 0.02 . 2 . . . . . . . . 6581 1 935 . 1 1 78 78 VAL HG23 H 1 0.39 0.02 . 2 . . . . . . . . 6581 1 936 . 1 1 78 78 VAL CG1 C 13 17.8 0.06 . 1 . . . . . . . . 6581 1 937 . 1 1 78 78 VAL CG2 C 13 21.3 0.06 . 1 . . . . . . . . 6581 1 938 . 1 1 78 78 VAL C C 13 174.2 0.06 . 1 . . . . . . . . 6581 1 939 . 1 1 79 79 ALA N N 15 120.4 0.06 . 1 . . . . . . . . 6581 1 940 . 1 1 79 79 ALA H H 1 8.50 0.02 . 1 . . . . . . . . 6581 1 941 . 1 1 79 79 ALA CA C 13 50.5 0.06 . 1 . . . . . . . . 6581 1 942 . 1 1 79 79 ALA HA H 1 4.81 0.02 . 1 . . . . . . . . 6581 1 943 . 1 1 79 79 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 6581 1 944 . 1 1 79 79 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 6581 1 945 . 1 1 79 79 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 6581 1 946 . 1 1 79 79 ALA CB C 13 23.2 0.06 . 1 . . . . . . . . 6581 1 947 . 1 1 79 79 ALA C C 13 176.5 0.06 . 1 . . . . . . . . 6581 1 948 . 1 1 80 80 ARG N N 15 120.8 0.06 . 1 . . . . . . . . 6581 1 949 . 1 1 80 80 ARG H H 1 8.89 0.02 . 1 . . . . . . . . 6581 1 950 . 1 1 80 80 ARG CA C 13 57.2 0.06 . 1 . . . . . . . . 6581 1 951 . 1 1 80 80 ARG HA H 1 4.53 0.02 . 1 . . . . . . . . 6581 1 952 . 1 1 80 80 ARG CB C 13 30.7 0.06 . 1 . . . . . . . . 6581 1 953 . 1 1 80 80 ARG HB2 H 1 1.75 0.02 . 2 . . . . . . . . 6581 1 954 . 1 1 80 80 ARG HB3 H 1 2.05 0.02 . 2 . . . . . . . . 6581 1 955 . 1 1 80 80 ARG CG C 13 28.1 0.06 . 1 . . . . . . . . 6581 1 956 . 1 1 80 80 ARG HG2 H 1 1.59 0.02 . 2 . . . . . . . . 6581 1 957 . 1 1 80 80 ARG HG3 H 1 1.83 0.02 . 2 . . . . . . . . 6581 1 958 . 1 1 80 80 ARG CD C 13 43.2 0.06 . 1 . . . . . . . . 6581 1 959 . 1 1 80 80 ARG HD2 H 1 3.20 0.02 . 2 . . . . . . . . 6581 1 960 . 1 1 80 80 ARG HD3 H 1 3.22 0.02 . 2 . . . . . . . . 6581 1 961 . 1 1 80 80 ARG NE N 15 84.5 0.06 . 1 . . . . . . . . 6581 1 962 . 1 1 80 80 ARG HE H 1 7.67 0.02 . 1 . . . . . . . . 6581 1 963 . 1 1 80 80 ARG C C 13 177.2 0.06 . 1 . . . . . . . . 6581 1 964 . 1 1 81 81 VAL N N 15 123.0 0.06 . 1 . . . . . . . . 6581 1 965 . 1 1 81 81 VAL H H 1 8.38 0.02 . 1 . . . . . . . . 6581 1 966 . 1 1 81 81 VAL CA C 13 63.3 0.06 . 1 . . . . . . . . 6581 1 967 . 1 1 81 81 VAL HA H 1 4.02 0.02 . 1 . . . . . . . . 6581 1 968 . 1 1 81 81 VAL CB C 13 32.6 0.06 . 1 . . . . . . . . 6581 1 969 . 1 1 81 81 VAL HB H 1 1.99 0.02 . 1 . . . . . . . . 6581 1 970 . 1 1 81 81 VAL HG11 H 1 0.88 0.02 . 2 . . . . . . . . 6581 1 971 . 1 1 81 81 VAL HG12 H 1 0.88 0.02 . 2 . . . . . . . . 6581 1 972 . 1 1 81 81 VAL HG13 H 1 0.88 0.02 . 2 . . . . . . . . 6581 1 973 . 1 1 81 81 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 974 . 1 1 81 81 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 975 . 1 1 81 81 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 976 . 1 1 81 81 VAL CG1 C 13 21.3 0.06 . 1 . . . . . . . . 6581 1 977 . 1 1 81 81 VAL CG2 C 13 21.4 0.06 . 1 . . . . . . . . 6581 1 978 . 1 1 81 81 VAL C C 13 175.8 0.06 . 1 . . . . . . . . 6581 1 979 . 1 1 82 82 ASP N N 15 122.4 0.06 . 1 . . . . . . . . 6581 1 980 . 1 1 82 82 ASP H H 1 8.53 0.02 . 1 . . . . . . . . 6581 1 981 . 1 1 82 82 ASP CA C 13 54.4 0.06 . 1 . . . . . . . . 6581 1 982 . 1 1 82 82 ASP HA H 1 4.62 0.02 . 1 . . . . . . . . 6581 1 983 . 1 1 82 82 ASP CB C 13 41.0 0.06 . 1 . . . . . . . . 6581 1 984 . 1 1 82 82 ASP HB2 H 1 2.70 0.02 . 1 . . . . . . . . 6581 1 985 . 1 1 82 82 ASP HB3 H 1 2.70 0.02 . 1 . . . . . . . . 6581 1 986 . 1 1 82 82 ASP C C 13 176.1 0.06 . 1 . . . . . . . . 6581 1 987 . 1 1 83 83 SER N N 15 115.2 0.06 . 1 . . . . . . . . 6581 1 988 . 1 1 83 83 SER H H 1 8.05 0.02 . 1 . . . . . . . . 6581 1 989 . 1 1 83 83 SER CA C 13 58.3 0.06 . 1 . . . . . . . . 6581 1 990 . 1 1 83 83 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 6581 1 991 . 1 1 83 83 SER CB C 13 64.2 0.06 . 1 . . . . . . . . 6581 1 992 . 1 1 83 83 SER HB2 H 1 3.85 0.02 . 2 . . . . . . . . 6581 1 993 . 1 1 83 83 SER HB3 H 1 3.91 0.02 . 2 . . . . . . . . 6581 1 994 . 1 1 83 83 SER C C 13 174.1 0.06 . 1 . . . . . . . . 6581 1 995 . 1 1 84 84 LEU N N 15 123.7 0.06 . 1 . . . . . . . . 6581 1 996 . 1 1 84 84 LEU H H 1 8.11 0.02 . 1 . . . . . . . . 6581 1 997 . 1 1 84 84 LEU CA C 13 55.3 0.06 . 1 . . . . . . . . 6581 1 998 . 1 1 84 84 LEU HA H 1 4.37 0.02 . 1 . . . . . . . . 6581 1 999 . 1 1 84 84 LEU CB C 13 42.3 0.06 . 1 . . . . . . . . 6581 1 1000 . 1 1 84 84 LEU HB2 H 1 1.60 0.02 . 2 . . . . . . . . 6581 1 1001 . 1 1 84 84 LEU HB3 H 1 1.67 0.02 . 2 . . . . . . . . 6581 1 1002 . 1 1 84 84 LEU CG C 13 26.8 0.06 . 1 . . . . . . . . 6581 1 1003 . 1 1 84 84 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 6581 1 1004 . 1 1 84 84 LEU HD11 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 1005 . 1 1 84 84 LEU HD12 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 1006 . 1 1 84 84 LEU HD13 H 1 0.89 0.02 . 2 . . . . . . . . 6581 1 1007 . 1 1 84 84 LEU HD21 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 1008 . 1 1 84 84 LEU HD22 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 1009 . 1 1 84 84 LEU HD23 H 1 0.82 0.02 . 2 . . . . . . . . 6581 1 1010 . 1 1 84 84 LEU CD1 C 13 25.2 0.06 . 1 . . . . . . . . 6581 1 1011 . 1 1 84 84 LEU CD2 C 13 23.4 0.06 . 1 . . . . . . . . 6581 1 1012 . 1 1 84 84 LEU C C 13 177.0 0.06 . 1 . . . . . . . . 6581 1 1013 . 1 1 85 85 GLU N N 15 121.7 0.06 . 1 . . . . . . . . 6581 1 1014 . 1 1 85 85 GLU H H 1 8.33 0.02 . 1 . . . . . . . . 6581 1 1015 . 1 1 85 85 GLU CA C 13 56.4 0.06 . 1 . . . . . . . . 6581 1 1016 . 1 1 85 85 GLU HA H 1 4.38 0.02 . 1 . . . . . . . . 6581 1 1017 . 1 1 85 85 GLU CB C 13 30.3 0.06 . 1 . . . . . . . . 6581 1 1018 . 1 1 85 85 GLU HB2 H 1 1.93 0.02 . 2 . . . . . . . . 6581 1 1019 . 1 1 85 85 GLU HB3 H 1 2.09 0.02 . 2 . . . . . . . . 6581 1 1020 . 1 1 85 85 GLU CG C 13 36.1 0.06 . 1 . . . . . . . . 6581 1 1021 . 1 1 85 85 GLU HG2 H 1 2.22 0.02 . 2 . . . . . . . . 6581 1 1022 . 1 1 85 85 GLU HG3 H 1 2.30 0.02 . 2 . . . . . . . . 6581 1 1023 . 1 1 85 85 GLU C C 13 175.6 0.06 . 1 . . . . . . . . 6581 1 1024 . 1 1 86 86 THR N N 15 120.2 0.06 . 1 . . . . . . . . 6581 1 1025 . 1 1 86 86 THR H H 1 7.79 0.02 . 1 . . . . . . . . 6581 1 1026 . 1 1 86 86 THR CA C 13 63.1 0.06 . 1 . . . . . . . . 6581 1 1027 . 1 1 86 86 THR HA H 1 4.15 0.02 . 1 . . . . . . . . 6581 1 1028 . 1 1 86 86 THR CB C 13 70.8 0.06 . 1 . . . . . . . . 6581 1 1029 . 1 1 86 86 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 6581 1 1030 . 1 1 86 86 THR HG21 H 1 1.15 0.02 . 1 . . . . . . . . 6581 1 1031 . 1 1 86 86 THR HG22 H 1 1.15 0.02 . 1 . . . . . . . . 6581 1 1032 . 1 1 86 86 THR HG23 H 1 1.15 0.02 . 1 . . . . . . . . 6581 1 1033 . 1 1 86 86 THR CG2 C 13 22.0 0.06 . 1 . . . . . . . . 6581 1 stop_ save_