data_18596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18596 _Entry.Title ; Solution structure of a Eosinophil Cationic Protein-trisaccharide heparin mimetic complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-17 _Entry.Accession_date 2012-07-17 _Entry.Last_release_date 2013-07-29 _Entry.Original_release_date 2013-07-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 'Maria Flor' 'Garcia Mayoral' . . . 18596 2 Angeles Canales . . . 18596 3 Dolores Diaz . . . 18596 4 Javier 'Lopez Prados' . . . 18596 5 Mohammed Moussaoui . . . 18596 6 'Jose Luis' 'de Paz' . . . 18596 7 Jesus Angulo . . . 18596 8 'Pedro Manuel' Nieto . . . 18596 9 Jesus 'Jimenez Barbero' . . . 18596 10 Ester Boix . . . 18596 11 Marta Bruix . . . 18596 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18596 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID complex . 18596 'Eosinophil Cationic Protein' . 18596 heparin . 18596 'molecular recognition' . 18596 'NMR structure' . 18596 RNase . 18596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 410 18596 '15N chemical shifts' 148 18596 '1H chemical shifts' 923 18596 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 . . 2013-07-29 2012-07-17 original author . 18596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LVZ 'BMRB Entry Tracking System' 18596 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18596 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23025322 _Citation.Full_citation . _Citation.Title 'Insights into the glycosaminoglycan-mediated cytotoxic mechanism of eosinophil cationic protein revealed by NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 1 _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 144 _Citation.Page_last 151 _Citation.Year 2013 _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 'Maria Flor' 'Garcia Mayoral' . . . 18596 1 2 Angeles Canales . . . 18596 1 3 Dolores Diaz . . . 18596 1 4 Javier 'Lopez Prados' . . . 18596 1 5 Mohammed Moussaoui . . . 18596 1 6 'Jose Luis' 'de Paz' . . . 18596 1 7 Jesus Angulo . . . 18596 1 8 'Pedro Manuel' Nieto . . . 18596 1 9 Jesus 'Jimenez Barbero' . . . 18596 1 10 Ester Boix . . . 18596 1 11 Marta Bruix . . . 18596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18596 _Assembly.ID 1 _Assembly.Name 'Eosinophil Cationic Protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Eosinophil Cationic Protein' 1 $Eosinophil_Cationic_Protein A . yes native no no . . . 18596 1 2 'SUGAR (2-MER)' 2 $SUGAR_(3-MER) B . no native no no . . . 18596 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'Eosinophil Cationic Protein' 1 CYS 23 23 SG . 1 'Eosinophil Cationic Protein' 1 CYS 83 83 SG . 'Eosinophil Cationic Protein' 23 CYS SG . 'Eosinophil Cationic Protein' 83 CYS SG 18596 1 2 disulfide single . 1 'Eosinophil Cationic Protein' 1 CYS 37 37 SG . 1 'Eosinophil Cationic Protein' 1 CYS 96 96 SG . 'Eosinophil Cationic Protein' 37 CYS SG . 'Eosinophil Cationic Protein' 96 CYS SG 18596 1 3 disulfide single . 1 'Eosinophil Cationic Protein' 1 CYS 55 55 SG . 1 'Eosinophil Cationic Protein' 1 CYS 111 111 SG . 'Eosinophil Cationic Protein' 55 CYS SG . 'Eosinophil Cationic Protein' 111 CYS SG 18596 1 4 disulfide single . 1 'Eosinophil Cationic Protein' 1 CYS 62 62 SG . 1 'Eosinophil Cationic Protein' 1 CYS 71 71 SG . 'Eosinophil Cationic Protein' 62 CYS SG . 'Eosinophil Cationic Protein' 71 CYS SG 18596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Eosinophil_Cationic_Protein _Entity.Sf_category entity _Entity.Sf_framecode Eosinophil_Cationic_Protein _Entity.Entry_ID 18596 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Eosinophil_Cationic_Protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RPPQFTRAQWFAIQHISLNP PRCTIAMRAINNYRWRCKNQ NTFLRTTFANVVNVCGNQSI RCPHNRTLNNCHRSRFRVPL LHCDLINPGAQNISNCRYAD RPGRRFYVVACDNRDPRDSP RYPVVPVHLDTTI ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15598.974 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15757 . ECP . . . . . 100.00 134 100.00 100.00 3.58e-90 . . . . 18596 1 2 no PDB 1DYT . "X-Ray Crystal Structure Of Ecp (Rnase 3) At 1.75 A" . . . . . 100.00 133 100.00 100.00 3.90e-90 . . . . 18596 1 3 no PDB 1H1H . "Crystal Structure Of Eosinophil Cationic Protein In Complex With 2',5'-Adp At 2.0 A Resolution Reveals The Details Of The Ribon" . . . . . 100.00 134 100.00 100.00 3.58e-90 . . . . 18596 1 4 no PDB 1QMT . "Recombinant Human Eosinophil Cationic Protein" . . . . . 100.00 134 100.00 100.00 3.58e-90 . . . . 18596 1 5 no PDB 2KB5 . "Solution Nmr Structure Of Eosinophil Cationic ProteinRNASE 3" . . . . . 100.00 133 100.00 100.00 3.90e-90 . . . . 18596 1 6 no PDB 2LVZ . "Solution Structure Of A Eosinophil Cationic Protein-trisaccharide Heparin Mimetic Complex" . . . . . 100.00 133 100.00 100.00 3.90e-90 . . . . 18596 1 7 no PDB 4A2O . "Structure Of The Human Eosinophil Cationic Protein In Complex With Sulfate Anions" . . . . . 100.00 133 100.00 100.00 3.90e-90 . . . . 18596 1 8 no PDB 4A2Y . "Structure Of The Human Eosinophil Cationic Protein In Complex With Citrate Anions" . . . . . 100.00 133 100.00 100.00 3.90e-90 . . . . 18596 1 9 no PDB 4OWZ . "Structure Of Ecp/h15a Mutant" . . . . . 100.00 134 99.25 99.25 3.18e-89 . . . . 18596 1 10 no PDB 4OXB . "Structure Of Ecp With Sulphate Anions At 1.50 Angstroms" . . . . . 100.00 134 100.00 100.00 3.58e-90 . . . . 18596 1 11 no PDB 4OXF . "Structure Of Ecp In Complex With Citrate Ions At 1.50 Angstroms" . . . . . 100.00 134 100.00 100.00 3.58e-90 . . . . 18596 1 12 no EMBL CAA33251 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 5.83e-91 . . . . 18596 1 13 no EMBL CAA34545 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 5.83e-91 . . . . 18596 1 14 no EMBL CAA39462 . "eosinophil cationic protein [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 5.83e-91 . . . . 18596 1 15 no GB AAA50283 . "eosinophil cationic protein [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 5.83e-91 . . . . 18596 1 16 no GB AAC50143 . "eosinophil cationic protein [Gorilla gorilla]" . . . . . 100.00 160 97.74 98.50 7.18e-89 . . . . 18596 1 17 no GB AAC50150 . "eosinophil cationic protein [Pan troglodytes]" . . . . . 100.00 160 97.74 98.50 5.12e-89 . . . . 18596 1 18 no GB AAG09050 . "eosinophil cationic protein [Pan troglodytes]" . . . . . 100.00 160 97.74 98.50 2.63e-89 . . . . 18596 1 19 no GB AAG09051 . "eosinophil cationic protein [Pan troglodytes]" . . . . . 100.00 160 97.74 98.50 2.63e-89 . . . . 18596 1 20 no REF NP_002926 . "eosinophil cationic protein precursor [Homo sapiens]" . . . . . 100.00 160 99.25 99.25 2.78e-90 . . . . 18596 1 21 no REF XP_004054906 . "PREDICTED: eosinophil cationic protein isoform 1 [Gorilla gorilla gorilla]" . . . . . 100.00 160 97.74 98.50 7.18e-89 . . . . 18596 1 22 no REF XP_004054907 . "PREDICTED: eosinophil cationic protein isoform 2 [Gorilla gorilla gorilla]" . . . . . 100.00 160 97.74 98.50 7.18e-89 . . . . 18596 1 23 no SP P12724 . "RecName: Full=Eosinophil cationic protein; Short=ECP; AltName: Full=Ribonuclease 3; Short=RNase 3; Flags: Precursor" . . . . . 100.00 160 99.25 99.25 2.78e-90 . . . . 18596 1 24 no SP P47778 . "RecName: Full=Eosinophil cationic protein; Short=ECP; AltName: Full=Ribonuclease 3; Short=RNase 3; Flags: Precursor" . . . . . 100.00 160 97.74 98.50 7.18e-89 . . . . 18596 1 25 no SP P47780 . "RecName: Full=Eosinophil cationic protein; Short=ECP; AltName: Full=Ribonuclease 3; Short=RNase 3; Flags: Precursor" . . . . . 100.00 160 97.74 98.50 2.63e-89 . . . . 18596 1 26 no TPE CDG31917 . "TPA: ribonuclease A F1 [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 5.83e-91 . . . . 18596 1 27 no TPE CDG31938 . "TPA: ribonuclease A F1 [Gorilla gorilla]" . . . . . 100.00 160 97.74 98.50 7.18e-89 . . . . 18596 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 1 ARG . 18596 1 2 2 PRO . 18596 1 3 3 PRO . 18596 1 4 4 GLN . 18596 1 5 5 PHE . 18596 1 6 6 THR . 18596 1 7 7 ARG . 18596 1 8 8 ALA . 18596 1 9 9 GLN . 18596 1 10 10 TRP . 18596 1 11 11 PHE . 18596 1 12 12 ALA . 18596 1 13 13 ILE . 18596 1 14 14 GLN . 18596 1 15 15 HIS . 18596 1 16 16 ILE . 18596 1 17 17 SER . 18596 1 18 18 LEU . 18596 1 19 19 ASN . 18596 1 20 20 PRO . 18596 1 21 21 PRO . 18596 1 22 22 ARG . 18596 1 23 23 CYS . 18596 1 24 24 THR . 18596 1 25 25 ILE . 18596 1 26 26 ALA . 18596 1 27 27 MET . 18596 1 28 28 ARG . 18596 1 29 29 ALA . 18596 1 30 30 ILE . 18596 1 31 31 ASN . 18596 1 32 32 ASN . 18596 1 33 33 TYR . 18596 1 34 34 ARG . 18596 1 35 35 TRP . 18596 1 36 36 ARG . 18596 1 37 37 CYS . 18596 1 38 38 LYS . 18596 1 39 39 ASN . 18596 1 40 40 GLN . 18596 1 41 41 ASN . 18596 1 42 42 THR . 18596 1 43 43 PHE . 18596 1 44 44 LEU . 18596 1 45 45 ARG . 18596 1 46 46 THR . 18596 1 47 47 THR . 18596 1 48 48 PHE . 18596 1 49 49 ALA . 18596 1 50 50 ASN . 18596 1 51 51 VAL . 18596 1 52 52 VAL . 18596 1 53 53 ASN . 18596 1 54 54 VAL . 18596 1 55 55 CYS . 18596 1 56 56 GLY . 18596 1 57 57 ASN . 18596 1 58 58 GLN . 18596 1 59 59 SER . 18596 1 60 60 ILE . 18596 1 61 61 ARG . 18596 1 62 62 CYS . 18596 1 63 63 PRO . 18596 1 64 64 HIS . 18596 1 65 65 ASN . 18596 1 66 66 ARG . 18596 1 67 67 THR . 18596 1 68 68 LEU . 18596 1 69 69 ASN . 18596 1 70 70 ASN . 18596 1 71 71 CYS . 18596 1 72 72 HIS . 18596 1 73 73 ARG . 18596 1 74 74 SER . 18596 1 75 75 ARG . 18596 1 76 76 PHE . 18596 1 77 77 ARG . 18596 1 78 78 VAL . 18596 1 79 79 PRO . 18596 1 80 80 LEU . 18596 1 81 81 LEU . 18596 1 82 82 HIS . 18596 1 83 83 CYS . 18596 1 84 84 ASP . 18596 1 85 85 LEU . 18596 1 86 86 ILE . 18596 1 87 87 ASN . 18596 1 88 88 PRO . 18596 1 89 89 GLY . 18596 1 90 90 ALA . 18596 1 91 91 GLN . 18596 1 92 92 ASN . 18596 1 93 93 ILE . 18596 1 94 94 SER . 18596 1 95 95 ASN . 18596 1 96 96 CYS . 18596 1 97 97 ARG . 18596 1 98 98 TYR . 18596 1 99 99 ALA . 18596 1 100 100 ASP . 18596 1 101 101 ARG . 18596 1 102 102 PRO . 18596 1 103 103 GLY . 18596 1 104 104 ARG . 18596 1 105 105 ARG . 18596 1 106 106 PHE . 18596 1 107 107 TYR . 18596 1 108 108 VAL . 18596 1 109 109 VAL . 18596 1 110 110 ALA . 18596 1 111 111 CYS . 18596 1 112 112 ASP . 18596 1 113 113 ASN . 18596 1 114 114 ARG . 18596 1 115 115 ASP . 18596 1 116 116 PRO . 18596 1 117 117 ARG . 18596 1 118 118 ASP . 18596 1 119 119 SER . 18596 1 120 120 PRO . 18596 1 121 121 ARG . 18596 1 122 122 TYR . 18596 1 123 123 PRO . 18596 1 124 124 VAL . 18596 1 125 125 VAL . 18596 1 126 126 PRO . 18596 1 127 127 VAL . 18596 1 128 128 HIS . 18596 1 129 129 LEU . 18596 1 130 130 ASP . 18596 1 131 131 THR . 18596 1 132 132 THR . 18596 1 133 133 ILE . 18596 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 . ARG 1 1 18596 1 . PRO 2 2 18596 1 . PRO 3 3 18596 1 . GLN 4 4 18596 1 . PHE 5 5 18596 1 . THR 6 6 18596 1 . ARG 7 7 18596 1 . ALA 8 8 18596 1 . GLN 9 9 18596 1 . TRP 10 10 18596 1 . PHE 11 11 18596 1 . ALA 12 12 18596 1 . ILE 13 13 18596 1 . GLN 14 14 18596 1 . HIS 15 15 18596 1 . ILE 16 16 18596 1 . SER 17 17 18596 1 . LEU 18 18 18596 1 . ASN 19 19 18596 1 . PRO 20 20 18596 1 . PRO 21 21 18596 1 . ARG 22 22 18596 1 . CYS 23 23 18596 1 . THR 24 24 18596 1 . ILE 25 25 18596 1 . ALA 26 26 18596 1 . MET 27 27 18596 1 . ARG 28 28 18596 1 . ALA 29 29 18596 1 . ILE 30 30 18596 1 . ASN 31 31 18596 1 . ASN 32 32 18596 1 . TYR 33 33 18596 1 . ARG 34 34 18596 1 . TRP 35 35 18596 1 . ARG 36 36 18596 1 . CYS 37 37 18596 1 . LYS 38 38 18596 1 . ASN 39 39 18596 1 . GLN 40 40 18596 1 . ASN 41 41 18596 1 . THR 42 42 18596 1 . PHE 43 43 18596 1 . LEU 44 44 18596 1 . ARG 45 45 18596 1 . THR 46 46 18596 1 . THR 47 47 18596 1 . PHE 48 48 18596 1 . ALA 49 49 18596 1 . ASN 50 50 18596 1 . VAL 51 51 18596 1 . VAL 52 52 18596 1 . ASN 53 53 18596 1 . VAL 54 54 18596 1 . CYS 55 55 18596 1 . GLY 56 56 18596 1 . ASN 57 57 18596 1 . GLN 58 58 18596 1 . SER 59 59 18596 1 . ILE 60 60 18596 1 . ARG 61 61 18596 1 . CYS 62 62 18596 1 . PRO 63 63 18596 1 . HIS 64 64 18596 1 . ASN 65 65 18596 1 . ARG 66 66 18596 1 . THR 67 67 18596 1 . LEU 68 68 18596 1 . ASN 69 69 18596 1 . ASN 70 70 18596 1 . CYS 71 71 18596 1 . HIS 72 72 18596 1 . ARG 73 73 18596 1 . SER 74 74 18596 1 . ARG 75 75 18596 1 . PHE 76 76 18596 1 . ARG 77 77 18596 1 . VAL 78 78 18596 1 . PRO 79 79 18596 1 . LEU 80 80 18596 1 . LEU 81 81 18596 1 . HIS 82 82 18596 1 . CYS 83 83 18596 1 . ASP 84 84 18596 1 . LEU 85 85 18596 1 . ILE 86 86 18596 1 . ASN 87 87 18596 1 . PRO 88 88 18596 1 . GLY 89 89 18596 1 . ALA 90 90 18596 1 . GLN 91 91 18596 1 . ASN 92 92 18596 1 . ILE 93 93 18596 1 . SER 94 94 18596 1 . ASN 95 95 18596 1 . CYS 96 96 18596 1 . ARG 97 97 18596 1 . TYR 98 98 18596 1 . ALA 99 99 18596 1 . ASP 100 100 18596 1 . ARG 101 101 18596 1 . PRO 102 102 18596 1 . GLY 103 103 18596 1 . ARG 104 104 18596 1 . ARG 105 105 18596 1 . PHE 106 106 18596 1 . TYR 107 107 18596 1 . VAL 108 108 18596 1 . VAL 109 109 18596 1 . ALA 110 110 18596 1 . CYS 111 111 18596 1 . ASP 112 112 18596 1 . ASN 113 113 18596 1 . ARG 114 114 18596 1 . ASP 115 115 18596 1 . PRO 116 116 18596 1 . ARG 117 117 18596 1 . ASP 118 118 18596 1 . SER 119 119 18596 1 . PRO 120 120 18596 1 . ARG 121 121 18596 1 . TYR 122 122 18596 1 . PRO 123 123 18596 1 . VAL 124 124 18596 1 . VAL 125 125 18596 1 . PRO 126 126 18596 1 . VAL 127 127 18596 1 . HIS 128 128 18596 1 . LEU 129 129 18596 1 . ASP 130 130 18596 1 . THR 131 131 18596 1 . THR 132 132 18596 1 . ILE 133 133 18596 1 stop_ save_ save_SUGAR_(3-MER) _Entity.Sf_category entity _Entity.Sf_framecode SUGAR_(3-MER) _Entity.Entry_ID 18596 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SUGAR_(3-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXX _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 3 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 595.473 _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 1 LVZ . 18596 2 2 2 IDS . 18596 2 3 3 SGN . 18596 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 . LVZ 1 1 18596 2 . IDS 2 2 18596 2 . SGN 3 3 18596 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18596 _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 $Eosinophil_Cationic_Protein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18596 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 18596 _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 $Eosinophil_Cationic_Protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET11c . . . . . . 18596 1 2 2 $SUGAR_(3-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18596 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LVZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LVZ _Chem_comp.Entry_ID 18596 _Chem_comp.ID LVZ _Chem_comp.Provenance PDB _Chem_comp.Name 'propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside' _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code LVZ _Chem_comp.PDB_code LVZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-07-19 _Chem_comp.Modified_date 2012-07-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LVZ _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H19NO11S2/c1-4(2)20-9-6(10-22(13,14)15)8(12)7(11)5(21-9)3-19-23(16,17)18/h4-12H,3H2,1-2H3,(H,13,14,15)(H,16,17,18)/t5-,6-,7-,8-,9+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C9 H19 N O11 S2' _Chem_comp.Formula_weight 381.377 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2LVZ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)OC1C(C(C(C(O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 18596 LVZ CC(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18596 LVZ CC(C)O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.370 18596 LVZ CC(C)O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O SMILES CACTVS 3.370 18596 LVZ InChI=1S/C9H19NO11S2/c1-4(2)20-9-6(10-22(13,14)15)8(12)7(11)5(21-9)3-19-23(16,17)18/h4-12H,3H2,1-2H3,(H,13,14,15)(H,16,17,18)/t5-,6-,7-,8-,9+/m1/s1 InChI InChI 1.03 18596 LVZ OLCFKZNXXBRVTA-OKNNCHMLSA-N InChIKey InChI 1.03 18596 LVZ O=S(=O)(O)OCC1OC(OC(C)C)C(NS(=O)(=O)O)C(O)C1O SMILES ACDLabs 12.01 18596 LVZ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2S,3R,4R,5S,6R)-4,5-bis(oxidanyl)-2-propan-2-yloxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18596 LVZ 'propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 12.01 18596 LVZ 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -27.392 . 27.292 . 35.065 . 0.269 -2.692 0.785 1 . 18596 LVZ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -26.839 . 27.641 . 33.717 . -0.378 -3.125 2.102 2 . 18596 LVZ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -28.164 . 28.381 . 35.617 . 0.874 -1.408 0.951 3 . 18596 LVZ C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -28.289 . 25.965 . 35.176 . 1.337 -3.710 0.382 4 . 18596 LVZ N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . -29.498 . 28.834 . 38.008 . 3.126 0.191 0.374 5 . 18596 LVZ C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . -27.518 . 29.309 . 36.625 . 0.900 -0.619 -0.240 6 . 18596 LVZ S19 S19 S19 S19 . S . . N 0 . . . 1 no no . . . . -28.953 . 28.162 . 39.400 . 4.313 0.042 -0.771 7 . 18596 LVZ O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . -28.702 . 29.248 . 40.313 . 4.578 1.434 -1.329 8 . 18596 LVZ C29 C29 C29 C29 . C . . R 0 . . . 1 no no . . . . -28.578 . 29.858 . 37.504 . 1.779 0.614 -0.017 9 . 18596 LVZ S29 S29 S29 S29 . S . . N 0 . . . 1 no no . . . . -24.345 . 31.004 . 33.416 . -4.702 -0.020 -0.545 10 . 18596 LVZ O2S O2S O2S O2S . O . . N 0 . . . 1 no no . . . . -27.848 . 27.286 . 39.179 . 5.492 -0.345 -0.080 11 . 18596 LVZ C39 C39 C39 C39 . C . . R 0 . . . 1 no no . . . . -29.295 . 31.023 . 36.824 . 1.169 1.472 1.096 12 . 18596 LVZ O39 O39 O39 O39 . O . . N 0 . . . 1 no no . . . . -29.988 . 31.772 . 37.788 . 1.943 2.662 1.261 13 . 18596 LVZ O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . -30.048 . 27.435 . 39.995 . 3.751 -0.715 -1.835 14 . 18596 LVZ C49 C49 C49 C49 . C . . S 0 . . . 1 no no . . . . -28.368 . 31.978 . 36.072 . -0.266 1.844 0.711 15 . 18596 LVZ O49 O49 O49 O49 . O . . N 0 . . . 1 no no . . . . -29.296 . 32.881 . 35.287 . -0.869 2.585 1.773 16 . 18596 LVZ O4S O4S O4S O4S . O . . N 0 . . . 1 no no . . . . -23.733 . 32.007 . 32.541 . -5.127 1.165 0.115 17 . 18596 LVZ C59 C59 C59 C59 . C . . R 0 . . . 1 no no . . . . -27.480 . 31.219 . 35.172 . -1.066 0.563 0.460 18 . 18596 LVZ O59 O59 O59 O59 . O . . N 0 . . . 1 no no . . . . -26.749 . 30.317 . 36.046 . -0.428 -0.203 -0.565 19 . 18596 LVZ O5S O5S O5S O5S . O . . N 0 . . . 1 no no . . . . -23.851 . 31.096 . 34.747 . -4.670 0.305 -2.032 20 . 18596 LVZ C69 C69 C69 C69 . C . . N 0 . . . 1 no no . . . . -26.528 . 32.071 . 34.291 . -2.485 0.927 0.016 21 . 18596 LVZ O69 O69 O69 O69 . O . . N 0 . . . 1 no no . . . . -25.859 . 31.116 . 33.403 . -3.265 -0.264 -0.106 22 . 18596 LVZ O6S O6S O6S O6S . O . . N 0 . . . 1 no no . . . . -24.121 . 29.702 . 32.798 . -5.377 -1.264 -0.420 23 . 18596 LVZ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -26.531 . 27.126 . 35.730 . -0.492 -2.636 0.007 24 . 18596 LVZ H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -26.194 . 26.823 . 33.362 . -1.138 -2.399 2.389 25 . 18596 LVZ H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -26.249 . 28.567 . 33.790 . -0.839 -4.104 1.975 26 . 18596 LVZ H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . -27.667 . 27.789 . 33.008 . 0.384 -3.180 2.880 27 . 18596 LVZ H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -26.861 . 28.690 . 37.254 . 1.306 -1.211 -1.060 28 . 18596 LVZ H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -28.068 . 30.285 . 38.380 . 1.833 1.195 -0.938 29 . 18596 LVZ H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -27.692 . 25.093 . 34.871 . 0.875 -4.690 0.255 30 . 18596 LVZ H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . -29.165 . 26.058 . 34.517 . 1.798 -3.402 -0.557 31 . 18596 LVZ H3B H3B H3B H3B . H . . N 0 . . . 1 no no . . . . -28.625 . 25.834 . 36.215 . 2.099 -3.766 1.160 32 . 18596 LVZ H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -30.009 . 30.604 . 36.100 . 1.163 0.909 2.029 33 . 18596 LVZ H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . -27.780 . 32.571 . 36.788 . -0.255 2.450 -0.195 34 . 18596 LVZ H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . -28.106 . 30.620 . 34.494 . -1.112 -0.023 1.377 35 . 18596 LVZ H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . -27.100 . 32.805 . 33.705 . -2.939 1.585 0.756 36 . 18596 LVZ H69A H69A H69A H69A . H . . N 0 . . . 0 no no . . . . -25.791 . 32.596 . 34.917 . -2.445 1.436 -0.947 37 . 18596 LVZ HN9 HN9 HN9 HN9 . H . . N 0 . . . 1 no no . . . . -30.389 . 29.254 . 38.178 . 3.323 -0.002 1.304 38 . 18596 LVZ HO39 HO39 HO39 HO39 . H . . N 0 . . . 0 no no . . . . -30.434 . 32.497 . 37.366 . 1.613 3.253 1.952 39 . 18596 LVZ HO1S HO1S HO1S HO1S . H . . N 0 . . . 0 no no . . . . -29.308 . 29.196 . 41.042 . 5.261 1.460 -2.012 40 . 18596 LVZ HO49 HO49 HO49 HO49 . H . . N 0 . . . 0 no no . . . . -28.783 . 33.507 . 34.790 . -1.781 2.853 1.597 41 . 18596 LVZ HO5S HO5S HO5S HO5S . H . . N 0 . . . 0 no no . . . . -23.215 . 31.799 . 34.801 . -5.541 0.479 -2.415 42 . 18596 LVZ 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 C2 C1 no N 1 . 18596 LVZ 2 . SING C1 C3 no N 2 . 18596 LVZ 3 . SING C1 O2 no N 3 . 18596 LVZ 4 . SING C1 H1 no N 4 . 18596 LVZ 5 . SING H2A C2 no N 5 . 18596 LVZ 6 . SING H2 C2 no N 6 . 18596 LVZ 7 . SING C2 H2B no N 7 . 18596 LVZ 8 . SING O2 C19 no N 8 . 18596 LVZ 9 . SING H3B C3 no N 9 . 18596 LVZ 10 . SING H3A C3 no N 10 . 18596 LVZ 11 . SING C3 H3 no N 11 . 18596 LVZ 12 . SING HN9 N9 no N 12 . 18596 LVZ 13 . SING C29 N9 no N 13 . 18596 LVZ 14 . SING N9 S19 no N 14 . 18596 LVZ 15 . SING O59 C19 no N 15 . 18596 LVZ 16 . SING C19 H19 no N 16 . 18596 LVZ 17 . SING C19 C29 no N 17 . 18596 LVZ 18 . DOUB O2S S19 no N 18 . 18596 LVZ 19 . DOUB S19 O3S no N 19 . 18596 LVZ 20 . SING S19 O1S no N 20 . 18596 LVZ 21 . SING O1S HO1S no N 21 . 18596 LVZ 22 . SING C39 C29 no N 22 . 18596 LVZ 23 . SING C29 H29 no N 23 . 18596 LVZ 24 . DOUB O4S S29 no N 24 . 18596 LVZ 25 . DOUB O6S S29 no N 25 . 18596 LVZ 26 . SING O69 S29 no N 26 . 18596 LVZ 27 . SING S29 O5S no N 27 . 18596 LVZ 28 . SING C49 C39 no N 28 . 18596 LVZ 29 . SING H39 C39 no N 29 . 18596 LVZ 30 . SING C39 O39 no N 30 . 18596 LVZ 31 . SING HO39 O39 no N 31 . 18596 LVZ 32 . SING C59 C49 no N 32 . 18596 LVZ 33 . SING O49 C49 no N 33 . 18596 LVZ 34 . SING C49 H49 no N 34 . 18596 LVZ 35 . SING O49 HO49 no N 35 . 18596 LVZ 36 . SING C69 C59 no N 36 . 18596 LVZ 37 . SING H59 C59 no N 37 . 18596 LVZ 38 . SING C59 O59 no N 38 . 18596 LVZ 39 . SING O5S HO5S no N 39 . 18596 LVZ 40 . SING O69 C69 no N 40 . 18596 LVZ 41 . SING H69 C69 no N 41 . 18596 LVZ 42 . SING C69 H69A no N 42 . 18596 LVZ stop_ save_ save_chem_comp_SGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SGN _Chem_comp.Entry_ID 18596 _Chem_comp.ID SGN _Chem_comp.Provenance PDB _Chem_comp.Name N,O6-DISULFO-GLUCOSAMINE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code SGN _Chem_comp.PDB_code SGN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SGN _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C6 H13 N O11 S2' _Chem_comp.Formula_weight 339.298 _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 1BFB _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 18596 SGN C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18596 SGN DQTRACMFIGDHSN-UKFBFLRUSA-N InChIKey InChI 1.03 18596 SGN InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1 InChI InChI 1.03 18596 SGN O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.341 18596 SGN O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O SMILES CACTVS 3.341 18596 SGN O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O SMILES ACDLabs 10.04 18596 SGN 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 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 18596 SGN '[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18596 SGN 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 C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . -4.039 . 1.900 . 54.707 . 1.114 0.508 -0.786 1 . 18596 SGN C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -2.975 . 2.992 . 54.913 . 0.056 0.033 -1.785 2 . 18596 SGN C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -2.089 . 3.126 . 53.683 . -1.330 0.437 -1.276 3 . 18596 SGN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -1.479 . 1.780 . 53.270 . -1.499 -0.090 0.152 4 . 18596 SGN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -2.675 . 0.849 . 53.016 . -0.325 0.394 1.005 5 . 18596 SGN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.305 . -0.506 . 52.459 . -0.503 -0.100 2.442 6 . 18596 SGN N N N N . N . . N 0 . . . 1 no no . . . . -3.636 . 4.280 . 55.109 . 0.300 0.654 -3.089 7 . 18596 SGN O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -5.172 . 2.314 . 53.931 . 1.024 1.927 -0.638 8 . 18596 SGN O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -1.059 . 4.018 . 53.988 . -2.337 -0.126 -2.118 9 . 18596 SGN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -0.698 . 1.991 . 52.063 . -2.724 0.399 0.702 10 . 18596 SGN O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -3.435 . 0.686 . 54.234 . 0.897 -0.114 0.477 11 . 18596 SGN O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -2.311 . -1.427 . 53.544 . 0.588 0.356 3.243 12 . 18596 SGN S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -3.594 . 5.097 . 56.697 . 0.589 -0.293 -4.416 13 . 18596 SGN O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . -4.589 . 4.513 . 57.538 . 0.607 0.592 -5.527 14 . 18596 SGN O2S O2S O2S O2S . O . . N 0 . . . 1 no no . . . . -3.858 . 6.495 . 56.527 . 1.646 -1.167 -4.044 15 . 18596 SGN O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . -2.310 . 4.935 . 57.320 . -0.630 -1.181 -4.616 16 . 18596 SGN S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . -0.766 . -1.852 . 54.290 . 0.350 -0.167 4.652 17 . 18596 SGN O4S O4S O4S O4S . O . . N 0 . . . 1 no no . . . . -0.230 . -2.922 . 53.489 . 1.088 0.689 5.512 18 . 18596 SGN O5S O5S O5S O5S . O . . N 0 . . . 1 no no . . . . -0.961 . -2.294 . 55.649 . -1.045 -0.417 4.740 19 . 18596 SGN O6S O6S O6S O6S . O . . N 0 . . . 1 no no . . . . 0.111 . -0.705 . 54.296 . 1.021 -1.530 4.750 20 . 18596 SGN H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -4.478 . 1.691 . 55.710 . 2.105 0.245 -1.155 21 . 18596 SGN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -2.359 . 2.707 . 55.798 . 0.108 -1.051 -1.882 22 . 18596 SGN H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -2.709 . 3.492 . 52.832 . -1.418 1.523 -1.278 23 . 18596 SGN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -0.803 . 1.338 . 54.039 . -1.515 -1.180 0.139 24 . 18596 SGN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -3.287 . 1.346 . 52.228 . -0.297 1.484 0.998 25 . 18596 SGN H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -2.960 . -0.823 . 51.614 . -1.438 0.287 2.847 26 . 18596 SGN H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -1.340 . -0.498 . 51.899 . -0.529 -1.190 2.451 27 . 18596 SGN HN HN HN HN . H . . N 0 . . . 1 no no . . . . -4.611 . 4.182 . 54.827 . 0.291 1.620 -3.176 28 . 18596 SGN HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.829 . 1.639 . 53.803 . 1.707 2.186 -0.004 29 . 18596 SGN HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -0.505 . 4.101 . 53.220 . -3.190 0.143 -1.753 30 . 18596 SGN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -0.320 . 1.157 . 51.807 . -2.786 0.049 1.602 31 . 18596 SGN HOS3 HOS3 HOS3 3HOS . H . . N 0 . . . 0 no no . . . . -2.287 . 5.369 . 58.164 . -0.453 -1.730 -5.392 32 . 18596 SGN HOS6 HOS6 HOS6 6HOS . H . . N 0 . . . 0 no no . . . . 0.941 . -0.933 . 54.697 . 0.864 -1.854 5.647 33 . 18596 SGN 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 C1 C2 no N 1 . 18596 SGN 2 . SING C1 O1 no N 2 . 18596 SGN 3 . SING C1 O5 no N 3 . 18596 SGN 4 . SING C1 H1 no N 4 . 18596 SGN 5 . SING C2 C3 no N 5 . 18596 SGN 6 . SING C2 N no N 6 . 18596 SGN 7 . SING C2 H2 no N 7 . 18596 SGN 8 . SING C3 C4 no N 8 . 18596 SGN 9 . SING C3 O3 no N 9 . 18596 SGN 10 . SING C3 H3 no N 10 . 18596 SGN 11 . SING C4 C5 no N 11 . 18596 SGN 12 . SING C4 O4 no N 12 . 18596 SGN 13 . SING C4 H4 no N 13 . 18596 SGN 14 . SING C5 C6 no N 14 . 18596 SGN 15 . SING C5 O5 no N 15 . 18596 SGN 16 . SING C5 H5 no N 16 . 18596 SGN 17 . SING C6 O6 no N 17 . 18596 SGN 18 . SING C6 H61 no N 18 . 18596 SGN 19 . SING C6 H62 no N 19 . 18596 SGN 20 . SING N S1 no N 20 . 18596 SGN 21 . SING N HN no N 21 . 18596 SGN 22 . SING O1 HO1 no N 22 . 18596 SGN 23 . SING O3 HO3 no N 23 . 18596 SGN 24 . SING O4 HO4 no N 24 . 18596 SGN 25 . SING O6 S2 no N 25 . 18596 SGN 26 . DOUB S1 O1S no N 26 . 18596 SGN 27 . DOUB S1 O2S no N 27 . 18596 SGN 28 . SING S1 O3S no N 28 . 18596 SGN 29 . SING O3S HOS3 no N 29 . 18596 SGN 30 . DOUB S2 O4S no N 30 . 18596 SGN 31 . DOUB S2 O5S no N 31 . 18596 SGN 32 . SING S2 O6S no N 32 . 18596 SGN 33 . SING O6S HOS6 no N 33 . 18596 SGN stop_ save_ save_chem_comp_IDS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IDS _Chem_comp.Entry_ID 18596 _Chem_comp.ID IDS _Chem_comp.Provenance PDB _Chem_comp.Name '2-O-sulfo-alpha-L-idopyranuronic acid' _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code IDS _Chem_comp.PDB_code IDS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 2SI _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IDS _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'O2-SULFO-GLUCURONIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O10 S' _Chem_comp.Formula_weight 274.203 _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 1HPN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18596 IDS [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18596 IDS COJBCAMFZDFGFK-VCSGLWQLSA-N InChIKey InChI 1.03 18596 IDS InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1 InChI InChI 1.03 18596 IDS O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 18596 IDS O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O SMILES CACTVS 3.341 18596 IDS O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O SMILES ACDLabs 10.04 18596 IDS 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 '2-O-sulfo-alpha-L-idopyranuronic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 18596 IDS '(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18596 IDS 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 3.852 . 7.326 . 3.531 . 0.903 -1.234 -0.163 1 . 18596 IDS C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 2.564 . 8.116 . 3.819 . 0.687 0.000 0.713 2 . 18596 IDS C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 1.332 . 7.273 . 3.483 . 0.869 1.258 -0.140 3 . 18596 IDS C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 1.369 . 6.816 . 2.015 . -0.050 1.158 -1.362 4 . 18596 IDS C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 2.813 . 6.850 . 1.478 . 0.220 -0.163 -2.083 5 . 18596 IDS C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.017 . 6.047 . 0.198 . -0.656 -0.256 -3.305 6 . 18596 IDS O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 4.873 . 8.249 . 3.285 . 2.215 -1.193 -0.727 7 . 18596 IDS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.529 . 8.427 . 5.198 . -0.634 -0.021 1.256 8 . 18596 IDS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 0.162 . 8.032 . 3.697 . 2.228 1.358 -0.570 9 . 18596 IDS O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . 0.902 . 5.475 . 1.965 . -1.415 1.202 -0.940 10 . 18596 IDS O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 3.691 . 6.405 . 2.491 . -0.063 -1.256 -1.211 11 . 18596 IDS O61 O61 O61 O61 . O . . N 0 . . . 1 no no . . . . 2.181 . 6.060 . -0.676 . -1.444 -1.165 -3.415 12 . 18596 IDS O62 O62 O62 O62 . O . . N 0 . . . 1 no no . . . . 4.017 . 5.390 . 0.014 . -0.563 0.672 -4.270 13 . 18596 IDS S S S S . S . . N 0 . . . 1 no no . . . . 2.866 . 9.785 . 5.893 . -0.487 -0.148 2.766 14 . 18596 IDS O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . 2.940 . 9.455 . 7.289 . -1.810 -0.237 3.276 15 . 18596 IDS O2S O2S O2S O2S . O . . N 0 . . . 1 no no . . . . 4.117 . 10.243 . 5.371 . 0.541 -1.106 2.974 16 . 18596 IDS O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . 1.770 . 10.658 . 5.587 . 0.067 1.171 3.282 17 . 18596 IDS H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.125 . 6.715 . 4.421 . 0.798 -2.133 0.444 18 . 18596 IDS H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 2.525 . 9.063 . 3.227 . 1.415 0.002 1.525 19 . 18596 IDS H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 1.292 . 6.395 . 4.171 . 0.605 2.139 0.444 20 . 18596 IDS H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 0.760 . 7.469 . 1.342 . 0.149 1.990 -2.038 21 . 18596 IDS H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 3.118 . 7.887 . 1.197 . 1.267 -0.203 -2.385 22 . 18596 IDS HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 5.668 . 7.761 . 3.107 . 2.311 -1.988 -1.269 23 . 18596 IDS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 0.033 . 8.140 . 4.624 . 2.292 2.156 -1.113 24 . 18596 IDS HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 0.924 . 5.192 . 1.058 . -1.956 1.129 -1.738 25 . 18596 IDS HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 4.144 . 4.889 . -0.783 . -1.126 0.613 -5.053 26 . 18596 IDS HOS3 HOS3 HOS3 3HOS . H . . N 0 . . . 0 no no . . . . 1.974 . 11.483 . 6.009 . 0.156 1.081 4.241 27 . 18596 IDS 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 C1 C2 no N 1 . 18596 IDS 2 . SING C1 O1 no N 2 . 18596 IDS 3 . SING C1 O5 no N 3 . 18596 IDS 4 . SING C1 H1 no N 4 . 18596 IDS 5 . SING C2 C3 no N 5 . 18596 IDS 6 . SING C2 O2 no N 6 . 18596 IDS 7 . SING C2 H2 no N 7 . 18596 IDS 8 . SING C3 C4 no N 8 . 18596 IDS 9 . SING C3 O3 no N 9 . 18596 IDS 10 . SING C3 H3 no N 10 . 18596 IDS 11 . SING C4 C5 no N 11 . 18596 IDS 12 . SING C4 O4 no N 12 . 18596 IDS 13 . SING C4 H4 no N 13 . 18596 IDS 14 . SING C5 C6 no N 14 . 18596 IDS 15 . SING C5 O5 no N 15 . 18596 IDS 16 . SING C5 H5 no N 16 . 18596 IDS 17 . DOUB C6 O61 no N 17 . 18596 IDS 18 . SING C6 O62 no N 18 . 18596 IDS 19 . SING O1 HO1 no N 19 . 18596 IDS 20 . SING O2 S no N 20 . 18596 IDS 21 . SING O3 HO3 no N 21 . 18596 IDS 22 . SING O4 HO4 no N 22 . 18596 IDS 23 . SING O62 HO6 no N 23 . 18596 IDS 24 . DOUB S O1S no N 24 . 18596 IDS 25 . DOUB S O2S no N 25 . 18596 IDS 26 . SING S O3S no N 26 . 18596 IDS 27 . SING O3S HOS3 no N 27 . 18596 IDS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18596 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Eosinophil_Cationic_Protein '[U-13C; U-15N]' . . 1 $Eosinophil_Cationic_Protein . . 0.5 . . mM . . . . 18596 1 2 'Heparin (3-MER)' 'natural abundance' . . 2 $SUGAR_(3-MER) . . 0.5 . . mM . . . . 18596 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 18596 1 4 'potassium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 18596 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18596 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18596 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18596 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 . M 18596 1 pH 4.0 . pH 18596 1 pressure 1 . atm 18596 1 temperature 273 . K 18596 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18596 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18596 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18596 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18596 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18596 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18596 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18596 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18596 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18596 3 'peak picking' 18596 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18596 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 18596 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 18596 _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 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 7 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18596 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18596 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25145 . . . . . . . . . 18596 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 18596 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10133 . . . . . . . . . 18596 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 '3D 1H-13C NOESY aliphatic' . . . 18596 1 2 '3D 1H-15N NOESY' . . . 18596 1 5 '3D CBCA(CO)NH' . . . 18596 1 6 '3D HNCACB' . . . 18596 1 7 '3D HNCA' . . . 18596 1 8 '3D HN(CO)CA' . . . 18596 1 9 '3D HCCH-TOCSY' . . . 18596 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 ARG HA H 1 3.67 0.01 . 1 . . . A 1 ARG HA . 18596 1 2 . 1 1 1 1 ARG HB2 H 1 1.54 0.01 . 2 . . . A 1 ARG HB2 . 18596 1 3 . 1 1 1 1 ARG HB3 H 1 1.36 0.01 . 2 . . . A 1 ARG HB3 . 18596 1 4 . 1 1 1 1 ARG HG2 H 1 1.54 0.01 . 2 . . . A 1 ARG HG2 . 18596 1 5 . 1 1 1 1 ARG HG3 H 1 0.79 0.01 . 2 . . . A 1 ARG HG3 . 18596 1 6 . 1 1 1 1 ARG HD2 H 1 3.12 0.01 . 2 . . . A 1 ARG HD2 . 18596 1 7 . 1 1 1 1 ARG CA C 13 53.7 0.1 . 1 . . . A 1 ARG CA . 18596 1 8 . 1 1 1 1 ARG CB C 13 31.2 0.1 . 1 . . . A 1 ARG CB . 18596 1 9 . 1 1 1 1 ARG CG C 13 26.1 0.1 . 1 . . . A 1 ARG CG . 18596 1 10 . 1 1 1 1 ARG CD C 13 43.4 0.1 . 1 . . . A 1 ARG CD . 18596 1 11 . 1 1 2 2 PRO HA H 1 4.51 0.01 . 1 . . . A 2 PRO HA . 18596 1 12 . 1 1 2 2 PRO HB2 H 1 2.21 0.01 . 2 . . . A 2 PRO HB2 . 18596 1 13 . 1 1 2 2 PRO HB3 H 1 1.43 0.01 . 2 . . . A 2 PRO HB3 . 18596 1 14 . 1 1 2 2 PRO HG2 H 1 1.48 0.01 . 2 . . . A 2 PRO HG2 . 18596 1 15 . 1 1 2 2 PRO HG3 H 1 1.11 0.01 . 2 . . . A 2 PRO HG3 . 18596 1 16 . 1 1 2 2 PRO HD2 H 1 2.58 0.01 . 2 . . . A 2 PRO HD2 . 18596 1 17 . 1 1 2 2 PRO HD3 H 1 1.89 0.01 . 2 . . . A 2 PRO HD3 . 18596 1 18 . 1 1 2 2 PRO CA C 13 61.0 0.1 . 1 . . . A 2 PRO CA . 18596 1 19 . 1 1 2 2 PRO CB C 13 31.1 0.1 . 1 . . . A 2 PRO CB . 18596 1 20 . 1 1 2 2 PRO CG C 13 28.2 0.1 . 1 . . . A 2 PRO CG . 18596 1 21 . 1 1 2 2 PRO CD C 13 50.0 0.1 . 1 . . . A 2 PRO CD . 18596 1 22 . 1 1 3 3 PRO HA H 1 4.18 0.01 . 1 . . . A 3 PRO HA . 18596 1 23 . 1 1 3 3 PRO HB2 H 1 2.22 0.01 . 2 . . . A 3 PRO HB2 . 18596 1 24 . 1 1 3 3 PRO HB3 H 1 1.80 0.01 . 2 . . . A 3 PRO HB3 . 18596 1 25 . 1 1 3 3 PRO HG2 H 1 1.97 0.01 . 2 . . . A 3 PRO HG2 . 18596 1 26 . 1 1 3 3 PRO HG3 H 1 1.92 0.01 . 2 . . . A 3 PRO HG3 . 18596 1 27 . 1 1 3 3 PRO HD2 H 1 3.78 0.01 . 2 . . . A 3 PRO HD2 . 18596 1 28 . 1 1 3 3 PRO HD3 H 1 3.73 0.01 . 2 . . . A 3 PRO HD3 . 18596 1 29 . 1 1 3 3 PRO CG C 13 27.4 0.1 . 1 . . . A 3 PRO CG . 18596 1 30 . 1 1 3 3 PRO CD C 13 50.6 0.1 . 1 . . . A 3 PRO CD . 18596 1 31 . 1 1 4 4 GLN H H 1 9.04 0.01 . 1 . . . A 4 GLN H . 18596 1 32 . 1 1 4 4 GLN HA H 1 4.09 0.01 . 1 . . . A 4 GLN HA . 18596 1 33 . 1 1 4 4 GLN HB2 H 1 1.80 0.01 . 2 . . . A 4 GLN HB2 . 18596 1 34 . 1 1 4 4 GLN HB3 H 1 1.65 0.01 . 2 . . . A 4 GLN HB3 . 18596 1 35 . 1 1 4 4 GLN HG2 H 1 1.70 0.01 . 2 . . . A 4 GLN HG2 . 18596 1 36 . 1 1 4 4 GLN HG3 H 1 0.92 0.01 . 2 . . . A 4 GLN HG3 . 18596 1 37 . 1 1 4 4 GLN HE21 H 1 7.25 0.01 . 2 . . . A 4 GLN HE21 . 18596 1 38 . 1 1 4 4 GLN HE22 H 1 6.93 0.01 . 2 . . . A 4 GLN HE22 . 18596 1 39 . 1 1 4 4 GLN CA C 13 56.8 0.1 . 1 . . . A 4 GLN CA . 18596 1 40 . 1 1 4 4 GLN CB C 13 27.0 0.1 . 1 . . . A 4 GLN CB . 18596 1 41 . 1 1 4 4 GLN CG C 13 31.8 0.1 . 1 . . . A 4 GLN CG . 18596 1 42 . 1 1 4 4 GLN N N 15 116.8 0.1 . 1 . . . A 4 GLN N . 18596 1 43 . 1 1 4 4 GLN NE2 N 15 111.8 0.1 . 1 . . . A 4 GLN N . 18596 1 44 . 1 1 5 5 PHE H H 1 7.68 0.01 . 1 . . . A 5 PHE H . 18596 1 45 . 1 1 5 5 PHE HA H 1 5.51 0.01 . 1 . . . A 5 PHE HA . 18596 1 46 . 1 1 5 5 PHE HB2 H 1 3.53 0.01 . 2 . . . A 5 PHE HB2 . 18596 1 47 . 1 1 5 5 PHE HB3 H 1 2.60 0.01 . 2 . . . A 5 PHE HB3 . 18596 1 48 . 1 1 5 5 PHE HD1 H 1 6.92 0.01 . 1 . . . A 5 PHE HD1 . 18596 1 49 . 1 1 5 5 PHE HD2 H 1 6.92 0.01 . 1 . . . A 5 PHE HD2 . 18596 1 50 . 1 1 5 5 PHE HE1 H 1 7.22 0.01 . 1 . . . A 5 PHE HE1 . 18596 1 51 . 1 1 5 5 PHE HE2 H 1 7.22 0.01 . 1 . . . A 5 PHE HE2 . 18596 1 52 . 1 1 5 5 PHE CA C 13 55.4 0.1 . 1 . . . A 5 PHE CA . 18596 1 53 . 1 1 5 5 PHE CB C 13 42.3 0.1 . 1 . . . A 5 PHE CB . 18596 1 54 . 1 1 5 5 PHE N N 15 120.6 0.1 . 1 . . . A 5 PHE N . 18596 1 55 . 1 1 6 6 THR H H 1 8.79 0.01 . 1 . . . A 6 THR H . 18596 1 56 . 1 1 6 6 THR HA H 1 4.50 0.01 . 1 . . . A 6 THR HA . 18596 1 57 . 1 1 6 6 THR HB H 1 4.99 0.01 . 1 . . . A 6 THR HB . 18596 1 58 . 1 1 6 6 THR HG21 H 1 1.15 0.01 . 1 . . . A 6 THR HG21 . 18596 1 59 . 1 1 6 6 THR HG22 H 1 1.15 0.01 . 1 . . . A 6 THR HG22 . 18596 1 60 . 1 1 6 6 THR HG23 H 1 1.15 0.01 . 1 . . . A 6 THR HG23 . 18596 1 61 . 1 1 6 6 THR CA C 13 60.8 0.1 . 1 . . . A 6 THR CA . 18596 1 62 . 1 1 6 6 THR CB C 13 69.6 0.1 . 1 . . . A 6 THR CB . 18596 1 63 . 1 1 6 6 THR CG2 C 13 22.5 0.1 . 1 . . . A 6 THR CG2 . 18596 1 64 . 1 1 6 6 THR N N 15 112.6 0.1 . 1 . . . A 6 THR N . 18596 1 65 . 1 1 7 7 ARG H H 1 9.01 0.01 . 1 . . . A 7 ARG H . 18596 1 66 . 1 1 7 7 ARG HA H 1 4.15 0.01 . 1 . . . A 7 ARG HA . 18596 1 67 . 1 1 7 7 ARG HB2 H 1 2.02 0.01 . 2 . . . A 7 ARG HB2 . 18596 1 68 . 1 1 7 7 ARG HG2 H 1 2.09 0.01 . 2 . . . A 7 ARG HG2 . 18596 1 69 . 1 1 7 7 ARG HG3 H 1 1.87 0.01 . 2 . . . A 7 ARG HG3 . 18596 1 70 . 1 1 7 7 ARG HD2 H 1 3.38 0.01 . 2 . . . A 7 ARG HD2 . 18596 1 71 . 1 1 7 7 ARG HE H 1 7.36 0.01 . 1 . . . A 7 ARG HE . 18596 1 72 . 1 1 7 7 ARG CA C 13 61.4 0.1 . 1 . . . A 7 ARG CA . 18596 1 73 . 1 1 7 7 ARG CB C 13 30.7 0.1 . 1 . . . A 7 ARG CB . 18596 1 74 . 1 1 7 7 ARG CG C 13 28.1 0.1 . 1 . . . A 7 ARG CG . 18596 1 75 . 1 1 7 7 ARG CD C 13 44.1 0.1 . 1 . . . A 7 ARG CD . 18596 1 76 . 1 1 7 7 ARG N N 15 120.3 0.1 . 1 . . . A 7 ARG N . 18596 1 77 . 1 1 8 8 ALA H H 1 10.17 0.01 . 1 . . . A 8 ALA H . 18596 1 78 . 1 1 8 8 ALA HA H 1 4.94 0.01 . 1 . . . A 8 ALA HA . 18596 1 79 . 1 1 8 8 ALA HB1 H 1 1.68 0.01 . 1 . . . A 8 ALA HB1 . 18596 1 80 . 1 1 8 8 ALA HB2 H 1 1.68 0.01 . 1 . . . A 8 ALA HB2 . 18596 1 81 . 1 1 8 8 ALA HB3 H 1 1.68 0.01 . 1 . . . A 8 ALA HB3 . 18596 1 82 . 1 1 8 8 ALA CA C 13 55.2 0.1 . 1 . . . A 8 ALA CA . 18596 1 83 . 1 1 8 8 ALA CB C 13 18.9 0.1 . 1 . . . A 8 ALA CB . 18596 1 84 . 1 1 8 8 ALA N N 15 125.4 0.1 . 1 . . . A 8 ALA N . 18596 1 85 . 1 1 9 9 GLN H H 1 8.37 0.01 . 1 . . . A 9 GLN H . 18596 1 86 . 1 1 9 9 GLN HA H 1 4.14 0.01 . 1 . . . A 9 GLN HA . 18596 1 87 . 1 1 9 9 GLN HB2 H 1 2.57 0.01 . 2 . . . A 9 GLN HB2 . 18596 1 88 . 1 1 9 9 GLN HB3 H 1 1.99 0.01 . 2 . . . A 9 GLN HB3 . 18596 1 89 . 1 1 9 9 GLN HG2 H 1 2.69 0.01 . 2 . . . A 9 GLN HG2 . 18596 1 90 . 1 1 9 9 GLN HG3 H 1 2.54 0.01 . 2 . . . A 9 GLN HG3 . 18596 1 91 . 1 1 9 9 GLN HE21 H 1 7.54 0.01 . 2 . . . A 9 GLN HE21 . 18596 1 92 . 1 1 9 9 GLN HE22 H 1 6.71 0.01 . 2 . . . A 9 GLN HE22 . 18596 1 93 . 1 1 9 9 GLN CA C 13 58.4 0.1 . 1 . . . A 9 GLN CA . 18596 1 94 . 1 1 9 9 GLN CB C 13 28.5 0.1 . 1 . . . A 9 GLN CB . 18596 1 95 . 1 1 9 9 GLN CG C 13 34.6 0.1 . 1 . . . A 9 GLN CG . 18596 1 96 . 1 1 9 9 GLN N N 15 118.6 0.1 . 1 . . . A 9 GLN N . 18596 1 97 . 1 1 9 9 GLN NE2 N 15 109.3 0.1 . 1 . . . A 9 GLN NE2 . 18596 1 98 . 1 1 10 10 TRP H H 1 8.85 0.01 . 1 . . . A 10 TRP H . 18596 1 99 . 1 1 10 10 TRP HA H 1 4.72 0.01 . 1 . . . A 10 TRP HA . 18596 1 100 . 1 1 10 10 TRP HB2 H 1 3.52 0.01 . 2 . . . A 10 TRP HB2 . 18596 1 101 . 1 1 10 10 TRP HB3 H 1 3.19 0.01 . 2 . . . A 10 TRP HB3 . 18596 1 102 . 1 1 10 10 TRP HD1 H 1 7.48 0.01 . 1 . . . A 10 TRP HD1 . 18596 1 103 . 1 1 10 10 TRP HE1 H 1 9.96 0.01 . 1 . . . A 10 TRP HE1 . 18596 1 104 . 1 1 10 10 TRP HE3 H 1 7.24 0.01 . 1 . . . A 10 TRP HE3 . 18596 1 105 . 1 1 10 10 TRP HZ2 H 1 7.50 0.01 . 1 . . . A 10 TRP HZ2 . 18596 1 106 . 1 1 10 10 TRP HZ3 H 1 6.61 0.01 . 1 . . . A 10 TRP HZ3 . 18596 1 107 . 1 1 10 10 TRP HH2 H 1 7.04 0.01 . 1 . . . A 10 TRP HH2 . 18596 1 108 . 1 1 10 10 TRP CA C 13 58.1 0.1 . 1 . . . A 10 TRP CA . 18596 1 109 . 1 1 10 10 TRP CB C 13 31.6 0.1 . 1 . . . A 10 TRP CB . 18596 1 110 . 1 1 10 10 TRP N N 15 121.2 0.1 . 1 . . . A 10 TRP N . 18596 1 111 . 1 1 10 10 TRP NE1 N 15 129.9 0.1 . 1 . . . A 10 TRP NE1 . 18596 1 112 . 1 1 11 11 PHE H H 1 8.69 0.01 . 1 . . . A 11 PHE H . 18596 1 113 . 1 1 11 11 PHE HA H 1 4.16 0.01 . 1 . . . A 11 PHE HA . 18596 1 114 . 1 1 11 11 PHE HB2 H 1 3.67 0.01 . 2 . . . A 11 PHE HB2 . 18596 1 115 . 1 1 11 11 PHE HB3 H 1 3.13 0.01 . 2 . . . A 11 PHE HB3 . 18596 1 116 . 1 1 11 11 PHE HD1 H 1 7.13 0.01 . 1 . . . A 11 PHE HD1 . 18596 1 117 . 1 1 11 11 PHE HD2 H 1 7.13 0.01 . 1 . . . A 11 PHE HD2 . 18596 1 118 . 1 1 11 11 PHE HE1 H 1 6.86 0.01 . 1 . . . A 11 PHE HE1 . 18596 1 119 . 1 1 11 11 PHE HE2 H 1 6.86 0.01 . 1 . . . A 11 PHE HE2 . 18596 1 120 . 1 1 11 11 PHE HZ H 1 6.68 0.01 . 1 . . . A 11 PHE HZ . 18596 1 121 . 1 1 11 11 PHE CA C 13 61.7 0.1 . 1 . . . A 11 PHE CA . 18596 1 122 . 1 1 11 11 PHE CB C 13 38.7 0.1 . 1 . . . A 11 PHE CB . 18596 1 123 . 1 1 11 11 PHE N N 15 121.1 0.1 . 1 . . . A 11 PHE N . 18596 1 124 . 1 1 12 12 ALA H H 1 8.36 0.01 . 1 . . . A 12 ALA H . 18596 1 125 . 1 1 12 12 ALA HA H 1 3.85 0.01 . 1 . . . A 12 ALA HA . 18596 1 126 . 1 1 12 12 ALA HB1 H 1 1.62 0.01 . 1 . . . A 12 ALA HB1 . 18596 1 127 . 1 1 12 12 ALA HB2 H 1 1.62 0.01 . 1 . . . A 12 ALA HB2 . 18596 1 128 . 1 1 12 12 ALA HB3 H 1 1.62 0.01 . 1 . . . A 12 ALA HB3 . 18596 1 129 . 1 1 12 12 ALA CA C 13 55.5 0.1 . 1 . . . A 12 ALA CA . 18596 1 130 . 1 1 12 12 ALA CB C 13 18.1 0.1 . 1 . . . A 12 ALA CB . 18596 1 131 . 1 1 12 12 ALA N N 15 122.6 0.1 . 1 . . . A 12 ALA N . 18596 1 132 . 1 1 13 13 ILE H H 1 7.88 0.01 . 1 . . . A 13 ILE H . 18596 1 133 . 1 1 13 13 ILE HA H 1 3.55 0.01 . 1 . . . A 13 ILE HA . 18596 1 134 . 1 1 13 13 ILE HB H 1 1.46 0.01 . 1 . . . A 13 ILE HB . 18596 1 135 . 1 1 13 13 ILE HG12 H 1 1.52 0.01 . 2 . . . A 13 ILE HG12 . 18596 1 136 . 1 1 13 13 ILE HG13 H 1 0.95 0.01 . 2 . . . A 13 ILE HG13 . 18596 1 137 . 1 1 13 13 ILE HG21 H 1 0.61 0.01 . 1 . . . A 13 ILE HG21 . 18596 1 138 . 1 1 13 13 ILE HG22 H 1 0.61 0.01 . 1 . . . A 13 ILE HG22 . 18596 1 139 . 1 1 13 13 ILE HG23 H 1 0.61 0.01 . 1 . . . A 13 ILE HG23 . 18596 1 140 . 1 1 13 13 ILE HD11 H 1 0.28 0.01 . 1 . . . A 13 ILE HD11 . 18596 1 141 . 1 1 13 13 ILE HD12 H 1 0.28 0.01 . 1 . . . A 13 ILE HD12 . 18596 1 142 . 1 1 13 13 ILE HD13 H 1 0.28 0.01 . 1 . . . A 13 ILE HD13 . 18596 1 143 . 1 1 13 13 ILE CA C 13 64.7 0.1 . 1 . . . A 13 ILE CA . 18596 1 144 . 1 1 13 13 ILE CB C 13 38.4 0.1 . 1 . . . A 13 ILE CB . 18596 1 145 . 1 1 13 13 ILE CG1 C 13 29.9 0.1 . 1 . . . A 13 ILE CG1 . 18596 1 146 . 1 1 13 13 ILE CG2 C 13 16.9 0.1 . 1 . . . A 13 ILE CG2 . 18596 1 147 . 1 1 13 13 ILE CD1 C 13 13.2 0.1 . 1 . . . A 13 ILE CD1 . 18596 1 148 . 1 1 13 13 ILE N N 15 118.2 0.1 . 1 . . . A 13 ILE N . 18596 1 149 . 1 1 14 14 GLN H H 1 7.20 0.01 . 1 . . . A 14 GLN H . 18596 1 150 . 1 1 14 14 GLN HA H 1 3.46 0.01 . 1 . . . A 14 GLN HA . 18596 1 151 . 1 1 14 14 GLN HB2 H 1 0.68 0.01 . 2 . . . A 14 GLN HB2 . 18596 1 152 . 1 1 14 14 GLN HG2 H 1 1.02 0.01 . 2 . . . A 14 GLN HG2 . 18596 1 153 . 1 1 14 14 GLN HG3 H 1 0.58 0.01 . 2 . . . A 14 GLN HG3 . 18596 1 154 . 1 1 14 14 GLN HE22 H 1 5.27 0.01 . 2 . . . A 14 GLN HE22 . 18596 1 155 . 1 1 14 14 GLN CA C 13 57.8 0.1 . 1 . . . A 14 GLN CA . 18596 1 156 . 1 1 14 14 GLN CB C 13 31.4 0.1 . 1 . . . A 14 GLN CB . 18596 1 157 . 1 1 14 14 GLN CG C 13 35.1 0.1 . 1 . . . A 14 GLN CG . 18596 1 158 . 1 1 14 14 GLN N N 15 111.2 0.1 . 1 . . . A 14 GLN N . 18596 1 159 . 1 1 15 15 HIS H H 1 7.88 0.01 . 1 . . . A 15 HIS H . 18596 1 160 . 1 1 15 15 HIS HA H 1 5.21 0.01 . 1 . . . A 15 HIS HA . 18596 1 161 . 1 1 15 15 HIS HB2 H 1 2.66 0.01 . 2 . . . A 15 HIS HB2 . 18596 1 162 . 1 1 15 15 HIS HB3 H 1 1.80 0.01 . 2 . . . A 15 HIS HB3 . 18596 1 163 . 1 1 15 15 HIS HD2 H 1 6.69 0.01 . 1 . . . A 15 HIS HD2 . 18596 1 164 . 1 1 15 15 HIS CA C 13 54.2 0.1 . 1 . . . A 15 HIS CA . 18596 1 165 . 1 1 15 15 HIS CB C 13 29.8 0.1 . 1 . . . A 15 HIS CB . 18596 1 166 . 1 1 15 15 HIS N N 15 105.7 0.1 . 1 . . . A 15 HIS N . 18596 1 167 . 1 1 16 16 ILE H H 1 8.31 0.01 . 1 . . . A 16 ILE H . 18596 1 168 . 1 1 16 16 ILE HA H 1 4.93 0.01 . 1 . . . A 16 ILE HA . 18596 1 169 . 1 1 16 16 ILE HB H 1 2.31 0.01 . 1 . . . A 16 ILE HB . 18596 1 170 . 1 1 16 16 ILE HG12 H 1 1.46 0.01 . 2 . . . A 16 ILE HG12 . 18596 1 171 . 1 1 16 16 ILE HG13 H 1 1.11 0.01 . 2 . . . A 16 ILE HG13 . 18596 1 172 . 1 1 16 16 ILE HG21 H 1 0.98 0.01 . 1 . . . A 16 ILE HG21 . 18596 1 173 . 1 1 16 16 ILE HG22 H 1 0.98 0.01 . 1 . . . A 16 ILE HG22 . 18596 1 174 . 1 1 16 16 ILE HG23 H 1 0.98 0.01 . 1 . . . A 16 ILE HG23 . 18596 1 175 . 1 1 16 16 ILE HD11 H 1 0.97 0.01 . 1 . . . A 16 ILE HD11 . 18596 1 176 . 1 1 16 16 ILE HD12 H 1 0.97 0.01 . 1 . . . A 16 ILE HD12 . 18596 1 177 . 1 1 16 16 ILE HD13 H 1 0.97 0.01 . 1 . . . A 16 ILE HD13 . 18596 1 178 . 1 1 16 16 ILE CA C 13 59.6 0.1 . 1 . . . A 16 ILE CA . 18596 1 179 . 1 1 16 16 ILE CB C 13 37.6 0.1 . 1 . . . A 16 ILE CB . 18596 1 180 . 1 1 16 16 ILE CG1 C 13 27.0 0.1 . 1 . . . A 16 ILE CG1 . 18596 1 181 . 1 1 16 16 ILE CG2 C 13 17.6 0.1 . 1 . . . A 16 ILE CG2 . 18596 1 182 . 1 1 16 16 ILE CD1 C 13 13.0 0.1 . 1 . . . A 16 ILE CD1 . 18596 1 183 . 1 1 16 16 ILE N N 15 121.8 0.1 . 1 . . . A 16 ILE N . 18596 1 184 . 1 1 17 17 SER H H 1 7.90 0.01 . 1 . . . A 17 SER H . 18596 1 185 . 1 1 17 17 SER HA H 1 4.38 0.01 . 1 . . . A 17 SER HA . 18596 1 186 . 1 1 17 17 SER HB2 H 1 3.73 0.01 . 2 . . . A 17 SER HB2 . 18596 1 187 . 1 1 17 17 SER HB3 H 1 3.11 0.01 . 2 . . . A 17 SER HB3 . 18596 1 188 . 1 1 17 17 SER CA C 13 57.8 0.1 . 1 . . . A 17 SER CA . 18596 1 189 . 1 1 17 17 SER CB C 13 64.1 0.1 . 1 . . . A 17 SER CB . 18596 1 190 . 1 1 17 17 SER N N 15 120.7 0.1 . 1 . . . A 17 SER N . 18596 1 191 . 1 1 18 18 LEU H H 1 8.66 0.01 . 1 . . . A 18 LEU H . 18596 1 192 . 1 1 18 18 LEU HA H 1 3.88 0.01 . 1 . . . A 18 LEU HA . 18596 1 193 . 1 1 18 18 LEU HB2 H 1 1.56 0.01 . 2 . . . A 18 LEU HB2 . 18596 1 194 . 1 1 18 18 LEU HB3 H 1 1.56 0.01 . 2 . . . A 18 LEU HB3 . 18596 1 195 . 1 1 18 18 LEU HG H 1 1.57 0.01 . 1 . . . A 18 LEU HG . 18596 1 196 . 1 1 18 18 LEU HD11 H 1 0.79 0.01 . 2 . . . A 18 LEU HD11 . 18596 1 197 . 1 1 18 18 LEU HD12 H 1 0.79 0.01 . 2 . . . A 18 LEU HD12 . 18596 1 198 . 1 1 18 18 LEU HD13 H 1 0.79 0.01 . 2 . . . A 18 LEU HD13 . 18596 1 199 . 1 1 18 18 LEU CA C 13 58.7 0.1 . 1 . . . A 18 LEU CA . 18596 1 200 . 1 1 18 18 LEU CB C 13 43.0 0.1 . 1 . . . A 18 LEU CB . 18596 1 201 . 1 1 18 18 LEU CG C 13 27.0 0.1 . 1 . . . A 18 LEU CG . 18596 1 202 . 1 1 18 18 LEU CD1 C 13 24.1 0.1 . 2 . . . A 18 LEU CD1 . 18596 1 203 . 1 1 18 18 LEU N N 15 128.2 0.1 . 1 . . . A 18 LEU N . 18596 1 204 . 1 1 19 19 ASN H H 1 8.47 0.01 . 1 . . . A 19 ASN H . 18596 1 205 . 1 1 19 19 ASN HA H 1 5.05 0.01 . 1 . . . A 19 ASN HA . 18596 1 206 . 1 1 19 19 ASN HB2 H 1 2.57 0.01 . 2 . . . A 19 ASN HB2 . 18596 1 207 . 1 1 19 19 ASN HB3 H 1 2.42 0.01 . 2 . . . A 19 ASN HB3 . 18596 1 208 . 1 1 19 19 ASN HD21 H 1 7.70 0.01 . 2 . . . A 19 ASN HD21 . 18596 1 209 . 1 1 19 19 ASN HD22 H 1 6.87 0.01 . 2 . . . A 19 ASN HD22 . 18596 1 210 . 1 1 19 19 ASN CA C 13 51.1 0.1 . 1 . . . A 19 ASN CA . 18596 1 211 . 1 1 19 19 ASN CB C 13 39.9 0.1 . 1 . . . A 19 ASN CB . 18596 1 212 . 1 1 19 19 ASN N N 15 115.6 0.1 . 1 . . . A 19 ASN N . 18596 1 213 . 1 1 19 19 ASN ND2 N 15 114.8 0.1 . 1 . . . A 19 ASN ND2 . 18596 1 214 . 1 1 20 20 PRO HA H 1 4.24 0.01 . 1 . . . A 20 PRO HA . 18596 1 215 . 1 1 20 20 PRO HB2 H 1 1.63 0.01 . 2 . . . A 20 PRO HB2 . 18596 1 216 . 1 1 20 20 PRO HB3 H 1 1.42 0.01 . 2 . . . A 20 PRO HB3 . 18596 1 217 . 1 1 20 20 PRO HG2 H 1 1.84 0.01 . 2 . . . A 20 PRO HG2 . 18596 1 218 . 1 1 20 20 PRO HG3 H 1 1.38 0.01 . 2 . . . A 20 PRO HG3 . 18596 1 219 . 1 1 20 20 PRO HD2 H 1 3.35 0.01 . 2 . . . A 20 PRO HD2 . 18596 1 220 . 1 1 20 20 PRO HD3 H 1 3.35 0.01 . 2 . . . A 20 PRO HD3 . 18596 1 221 . 1 1 20 20 PRO CA C 13 61.7 0.1 . 1 . . . A 20 PRO CA . 18596 1 222 . 1 1 20 20 PRO CB C 13 29.6 0.1 . 1 . . . A 20 PRO CB . 18596 1 223 . 1 1 20 20 PRO CG C 13 26.8 0.1 . 1 . . . A 20 PRO CG . 18596 1 224 . 1 1 20 20 PRO CD C 13 49.4 0.1 . 1 . . . A 20 PRO CD . 18596 1 225 . 1 1 21 21 PRO HA H 1 4.57 0.01 . 1 . . . A 21 PRO HA . 18596 1 226 . 1 1 21 21 PRO HB2 H 1 2.21 0.01 . 2 . . . A 21 PRO HB2 . 18596 1 227 . 1 1 21 21 PRO HB3 H 1 2.00 0.01 . 2 . . . A 21 PRO HB3 . 18596 1 228 . 1 1 21 21 PRO HG2 H 1 1.95 0.01 . 2 . . . A 21 PRO HG2 . 18596 1 229 . 1 1 21 21 PRO HG3 H 1 1.44 0.01 . 2 . . . A 21 PRO HG3 . 18596 1 230 . 1 1 21 21 PRO HD2 H 1 3.50 0.01 . 2 . . . A 21 PRO HD2 . 18596 1 231 . 1 1 21 21 PRO HD3 H 1 3.14 0.01 . 2 . . . A 21 PRO HD3 . 18596 1 232 . 1 1 21 21 PRO CA C 13 61.6 0.1 . 1 . . . A 21 PRO CA . 18596 1 233 . 1 1 21 21 PRO CB C 13 32.3 0.1 . 1 . . . A 21 PRO CB . 18596 1 234 . 1 1 21 21 PRO CG C 13 26.0 0.1 . 1 . . . A 21 PRO CG . 18596 1 235 . 1 1 21 21 PRO CD C 13 49.3 0.1 . 1 . . . A 21 PRO CD . 18596 1 236 . 1 1 22 22 ARG H H 1 7.81 0.01 . 1 . . . A 22 ARG H . 18596 1 237 . 1 1 22 22 ARG HA H 1 4.17 0.01 . 1 . . . A 22 ARG HA . 18596 1 238 . 1 1 22 22 ARG HB2 H 1 1.98 0.01 . 2 . . . A 22 ARG HB2 . 18596 1 239 . 1 1 22 22 ARG HG2 H 1 1.81 0.01 . 2 . . . A 22 ARG HG2 . 18596 1 240 . 1 1 22 22 ARG HG3 H 1 1.70 0.01 . 2 . . . A 22 ARG HG3 . 18596 1 241 . 1 1 22 22 ARG HD2 H 1 3.33 0.01 . 2 . . . A 22 ARG HD2 . 18596 1 242 . 1 1 22 22 ARG HD3 H 1 3.31 0.01 . 2 . . . A 22 ARG HD3 . 18596 1 243 . 1 1 22 22 ARG HE H 1 7.35 0.01 . 1 . . . A 22 ARG HE . 18596 1 244 . 1 1 22 22 ARG CA C 13 56.2 0.1 . 1 . . . A 22 ARG CA . 18596 1 245 . 1 1 22 22 ARG CB C 13 30.0 0.1 . 1 . . . A 22 ARG CB . 18596 1 246 . 1 1 22 22 ARG CG C 13 27.4 0.1 . 1 . . . A 22 ARG CG . 18596 1 247 . 1 1 22 22 ARG CD C 13 43.2 0.1 . 1 . . . A 22 ARG CD . 18596 1 248 . 1 1 22 22 ARG N N 15 112.0 0.1 . 1 . . . A 22 ARG N . 18596 1 249 . 1 1 22 22 ARG NE N 15 84.8 0.1 . 1 . . . A 22 ARG NE . 18596 1 250 . 1 1 23 23 CYS H H 1 11.07 0.01 . 1 . . . A 23 CYS H . 18596 1 251 . 1 1 23 23 CYS HA H 1 3.92 0.01 . 1 . . . A 23 CYS HA . 18596 1 252 . 1 1 23 23 CYS HB2 H 1 3.09 0.01 . 2 . . . A 23 CYS HB2 . 18596 1 253 . 1 1 23 23 CYS HB3 H 1 2.22 0.01 . 2 . . . A 23 CYS HB3 . 18596 1 254 . 1 1 23 23 CYS CA C 13 62.8 0.1 . 1 . . . A 23 CYS CA . 18596 1 255 . 1 1 23 23 CYS CB C 13 42.6 0.1 . 1 . . . A 23 CYS CB . 18596 1 256 . 1 1 23 23 CYS N N 15 123.4 0.1 . 1 . . . A 23 CYS N . 18596 1 257 . 1 1 24 24 THR H H 1 9.94 0.01 . 1 . . . A 24 THR H . 18596 1 258 . 1 1 24 24 THR HA H 1 3.93 0.01 . 1 . . . A 24 THR HA . 18596 1 259 . 1 1 24 24 THR HB H 1 4.10 0.01 . 1 . . . A 24 THR HB . 18596 1 260 . 1 1 24 24 THR HG21 H 1 1.46 0.01 . 1 . . . A 24 THR HG21 . 18596 1 261 . 1 1 24 24 THR HG22 H 1 1.46 0.01 . 1 . . . A 24 THR HG22 . 18596 1 262 . 1 1 24 24 THR HG23 H 1 1.46 0.01 . 1 . . . A 24 THR HG23 . 18596 1 263 . 1 1 24 24 THR CA C 13 67.7 0.1 . 1 . . . A 24 THR CA . 18596 1 264 . 1 1 24 24 THR CB C 13 69.8 0.1 . 1 . . . A 24 THR CB . 18596 1 265 . 1 1 24 24 THR CG2 C 13 23.5 0.1 . 1 . . . A 24 THR CG2 . 18596 1 266 . 1 1 24 24 THR N N 15 117.5 0.1 . 1 . . . A 24 THR N . 18596 1 267 . 1 1 25 25 ILE H H 1 7.33 0.01 . 1 . . . A 25 ILE H . 18596 1 268 . 1 1 25 25 ILE HA H 1 3.86 0.01 . 1 . . . A 25 ILE HA . 18596 1 269 . 1 1 25 25 ILE HB H 1 1.93 0.01 . 1 . . . A 25 ILE HB . 18596 1 270 . 1 1 25 25 ILE HG12 H 1 1.54 0.01 . 2 . . . A 25 ILE HG12 . 18596 1 271 . 1 1 25 25 ILE HG13 H 1 1.21 0.01 . 2 . . . A 25 ILE HG13 . 18596 1 272 . 1 1 25 25 ILE HG21 H 1 0.87 0.01 . 1 . . . A 25 ILE HG21 . 18596 1 273 . 1 1 25 25 ILE HG22 H 1 0.87 0.01 . 1 . . . A 25 ILE HG22 . 18596 1 274 . 1 1 25 25 ILE HG23 H 1 0.87 0.01 . 1 . . . A 25 ILE HG23 . 18596 1 275 . 1 1 25 25 ILE HD11 H 1 0.88 0.01 . 1 . . . A 25 ILE HD11 . 18596 1 276 . 1 1 25 25 ILE HD12 H 1 0.88 0.01 . 1 . . . A 25 ILE HD12 . 18596 1 277 . 1 1 25 25 ILE HD13 H 1 0.88 0.01 . 1 . . . A 25 ILE HD13 . 18596 1 278 . 1 1 25 25 ILE CA C 13 63.1 0.1 . 1 . . . A 25 ILE CA . 18596 1 279 . 1 1 25 25 ILE CB C 13 38.0 0.1 . 1 . . . A 25 ILE CB . 18596 1 280 . 1 1 25 25 ILE CG1 C 13 27.9 0.1 . 1 . . . A 25 ILE CG1 . 18596 1 281 . 1 1 25 25 ILE CG2 C 13 17.2 0.1 . 1 . . . A 25 ILE CG2 . 18596 1 282 . 1 1 25 25 ILE CD1 C 13 11.9 0.1 . 1 . . . A 25 ILE CD1 . 18596 1 283 . 1 1 25 25 ILE N N 15 118.6 0.1 . 1 . . . A 25 ILE N . 18596 1 284 . 1 1 26 26 ALA H H 1 8.84 0.01 . 1 . . . A 26 ALA H . 18596 1 285 . 1 1 26 26 ALA HA H 1 3.68 0.01 . 1 . . . A 26 ALA HA . 18596 1 286 . 1 1 26 26 ALA HB1 H 1 0.90 0.01 . 1 . . . A 26 ALA HB1 . 18596 1 287 . 1 1 26 26 ALA HB2 H 1 0.90 0.01 . 1 . . . A 26 ALA HB2 . 18596 1 288 . 1 1 26 26 ALA HB3 H 1 0.90 0.01 . 1 . . . A 26 ALA HB3 . 18596 1 289 . 1 1 26 26 ALA CA C 13 54.8 0.1 . 1 . . . A 26 ALA CA . 18596 1 290 . 1 1 26 26 ALA CB C 13 18.9 0.1 . 1 . . . A 26 ALA CB . 18596 1 291 . 1 1 26 26 ALA N N 15 124.5 0.1 . 1 . . . A 26 ALA N . 18596 1 292 . 1 1 27 27 MET H H 1 8.45 0.01 . 1 . . . A 27 MET H . 18596 1 293 . 1 1 27 27 MET HA H 1 4.47 0.01 . 1 . . . A 27 MET HA . 18596 1 294 . 1 1 27 27 MET HB2 H 1 2.13 0.01 . 2 . . . A 27 MET HB2 . 18596 1 295 . 1 1 27 27 MET HB3 H 1 0.28 0.01 . 2 . . . A 27 MET HB3 . 18596 1 296 . 1 1 27 27 MET HG2 H 1 1.58 0.01 . 2 . . . A 27 MET HG2 . 18596 1 297 . 1 1 27 27 MET HG3 H 1 1.53 0.01 . 2 . . . A 27 MET HG3 . 18596 1 298 . 1 1 27 27 MET HE1 H 1 1.50 0.01 . 1 . . . A 27 MET HE1 . 18596 1 299 . 1 1 27 27 MET HE2 H 1 1.50 0.01 . 1 . . . A 27 MET HE2 . 18596 1 300 . 1 1 27 27 MET HE3 H 1 1.50 0.01 . 1 . . . A 27 MET HE3 . 18596 1 301 . 1 1 27 27 MET CA C 13 54.0 0.1 . 1 . . . A 27 MET CA . 18596 1 302 . 1 1 27 27 MET CB C 13 29.7 0.1 . 1 . . . A 27 MET CB . 18596 1 303 . 1 1 27 27 MET CG C 13 30.0 0.1 . 1 . . . A 27 MET CG . 18596 1 304 . 1 1 27 27 MET CE C 13 14.1 0.1 . 1 . . . A 27 MET CE . 18596 1 305 . 1 1 27 27 MET N N 15 109.5 0.1 . 1 . . . A 27 MET N . 18596 1 306 . 1 1 28 28 ARG H H 1 7.48 0.01 . 1 . . . A 28 ARG H . 18596 1 307 . 1 1 28 28 ARG HA H 1 4.19 0.01 . 1 . . . A 28 ARG HA . 18596 1 308 . 1 1 28 28 ARG HB2 H 1 1.95 0.01 . 2 . . . A 28 ARG HB2 . 18596 1 309 . 1 1 28 28 ARG HB3 H 1 1.90 0.01 . 2 . . . A 28 ARG HB3 . 18596 1 310 . 1 1 28 28 ARG HG2 H 1 1.98 0.01 . 2 . . . A 28 ARG HG2 . 18596 1 311 . 1 1 28 28 ARG HG3 H 1 1.82 0.01 . 2 . . . A 28 ARG HG3 . 18596 1 312 . 1 1 28 28 ARG HD2 H 1 3.30 0.01 . 2 . . . A 28 ARG HD2 . 18596 1 313 . 1 1 28 28 ARG HD3 H 1 3.27 0.01 . 2 . . . A 28 ARG HD3 . 18596 1 314 . 1 1 28 28 ARG HE H 1 7.29 0.01 . 1 . . . A 28 ARG HE . 18596 1 315 . 1 1 28 28 ARG CA C 13 59.4 0.1 . 1 . . . A 28 ARG CA . 18596 1 316 . 1 1 28 28 ARG CB C 13 29.4 0.1 . 1 . . . A 28 ARG CB . 18596 1 317 . 1 1 28 28 ARG CG C 13 27.4 0.1 . 1 . . . A 28 ARG CG . 18596 1 318 . 1 1 28 28 ARG CD C 13 43.4 0.1 . 1 . . . A 28 ARG CD . 18596 1 319 . 1 1 28 28 ARG N N 15 120.8 0.1 . 1 . . . A 28 ARG N . 18596 1 320 . 1 1 28 28 ARG NE N 15 84.4 0.1 . 1 . . . A 28 ARG NE . 18596 1 321 . 1 1 29 29 ALA H H 1 7.34 0.01 . 1 . . . A 29 ALA H . 18596 1 322 . 1 1 29 29 ALA HA H 1 4.12 0.01 . 1 . . . A 29 ALA HA . 18596 1 323 . 1 1 29 29 ALA HB1 H 1 1.49 0.01 . 1 . . . A 29 ALA HB1 . 18596 1 324 . 1 1 29 29 ALA HB2 H 1 1.49 0.01 . 1 . . . A 29 ALA HB2 . 18596 1 325 . 1 1 29 29 ALA HB3 H 1 1.49 0.01 . 1 . . . A 29 ALA HB3 . 18596 1 326 . 1 1 29 29 ALA CA C 13 54.5 0.1 . 1 . . . A 29 ALA CA . 18596 1 327 . 1 1 29 29 ALA CB C 13 18.7 0.1 . 1 . . . A 29 ALA CB . 18596 1 328 . 1 1 29 29 ALA N N 15 117.5 0.1 . 1 . . . A 29 ALA N . 18596 1 329 . 1 1 30 30 ILE H H 1 6.75 0.01 . 1 . . . A 30 ILE H . 18596 1 330 . 1 1 30 30 ILE HA H 1 3.92 0.01 . 1 . . . A 30 ILE HA . 18596 1 331 . 1 1 30 30 ILE HB H 1 1.69 0.01 . 1 . . . A 30 ILE HB . 18596 1 332 . 1 1 30 30 ILE HG12 H 1 1.52 0.01 . 2 . . . A 30 ILE HG12 . 18596 1 333 . 1 1 30 30 ILE HG13 H 1 0.69 0.01 . 2 . . . A 30 ILE HG13 . 18596 1 334 . 1 1 30 30 ILE HG21 H 1 0.77 0.01 . 1 . . . A 30 ILE HG21 . 18596 1 335 . 1 1 30 30 ILE HG22 H 1 0.77 0.01 . 1 . . . A 30 ILE HG22 . 18596 1 336 . 1 1 30 30 ILE HG23 H 1 0.77 0.01 . 1 . . . A 30 ILE HG23 . 18596 1 337 . 1 1 30 30 ILE HD11 H 1 0.81 0.01 . 1 . . . A 30 ILE HD11 . 18596 1 338 . 1 1 30 30 ILE HD12 H 1 0.81 0.01 . 1 . . . A 30 ILE HD12 . 18596 1 339 . 1 1 30 30 ILE HD13 H 1 0.81 0.01 . 1 . . . A 30 ILE HD13 . 18596 1 340 . 1 1 30 30 ILE CA C 13 63.8 0.1 . 1 . . . A 30 ILE CA . 18596 1 341 . 1 1 30 30 ILE CB C 13 40.1 0.1 . 1 . . . A 30 ILE CB . 18596 1 342 . 1 1 30 30 ILE CG1 C 13 29.4 0.1 . 1 . . . A 30 ILE CG1 . 18596 1 343 . 1 1 30 30 ILE CG2 C 13 17.9 0.1 . 1 . . . A 30 ILE CG2 . 18596 1 344 . 1 1 30 30 ILE CD1 C 13 15.5 0.1 . 1 . . . A 30 ILE CD1 . 18596 1 345 . 1 1 30 30 ILE N N 15 114.0 0.1 . 1 . . . A 30 ILE N . 18596 1 346 . 1 1 31 31 ASN H H 1 8.49 0.01 . 1 . . . A 31 ASN H . 18596 1 347 . 1 1 31 31 ASN HA H 1 4.54 0.01 . 1 . . . A 31 ASN HA . 18596 1 348 . 1 1 31 31 ASN HB2 H 1 2.89 0.01 . 2 . . . A 31 ASN HB2 . 18596 1 349 . 1 1 31 31 ASN HB3 H 1 2.57 0.01 . 2 . . . A 31 ASN HB3 . 18596 1 350 . 1 1 31 31 ASN HD21 H 1 8.98 0.01 . 2 . . . A 31 ASN HD21 . 18596 1 351 . 1 1 31 31 ASN HD22 H 1 7.69 0.01 . 2 . . . A 31 ASN HD22 . 18596 1 352 . 1 1 31 31 ASN CA C 13 55.2 0.1 . 1 . . . A 31 ASN CA . 18596 1 353 . 1 1 31 31 ASN CB C 13 37.7 0.1 . 1 . . . A 31 ASN CB . 18596 1 354 . 1 1 31 31 ASN N N 15 117.3 0.1 . 1 . . . A 31 ASN N . 18596 1 355 . 1 1 31 31 ASN ND2 N 15 114.3 0.1 . 1 . . . A 31 ASN ND2 . 18596 1 356 . 1 1 32 32 ASN H H 1 7.97 0.01 . 1 . . . A 32 ASN H . 18596 1 357 . 1 1 32 32 ASN HA H 1 4.43 0.01 . 1 . . . A 32 ASN HA . 18596 1 358 . 1 1 32 32 ASN HB2 H 1 2.57 0.01 . 2 . . . A 32 ASN HB2 . 18596 1 359 . 1 1 32 32 ASN HB3 H 1 2.37 0.01 . 2 . . . A 32 ASN HB3 . 18596 1 360 . 1 1 32 32 ASN HD21 H 1 6.96 0.01 . 2 . . . A 32 ASN HD21 . 18596 1 361 . 1 1 32 32 ASN HD22 H 1 6.72 0.01 . 2 . . . A 32 ASN HD22 . 18596 1 362 . 1 1 32 32 ASN CA C 13 55.3 0.1 . 1 . . . A 32 ASN CA . 18596 1 363 . 1 1 32 32 ASN CB C 13 38.6 0.1 . 1 . . . A 32 ASN CB . 18596 1 364 . 1 1 32 32 ASN N N 15 117.4 0.1 . 1 . . . A 32 ASN N . 18596 1 365 . 1 1 32 32 ASN ND2 N 15 110.8 0.1 . 1 . . . A 32 ASN ND2 . 18596 1 366 . 1 1 33 33 TYR H H 1 7.55 0.01 . 1 . . . A 33 TYR H . 18596 1 367 . 1 1 33 33 TYR HA H 1 4.63 0.01 . 1 . . . A 33 TYR HA . 18596 1 368 . 1 1 33 33 TYR HB2 H 1 3.49 0.01 . 2 . . . A 33 TYR HB2 . 18596 1 369 . 1 1 33 33 TYR HB3 H 1 3.11 0.01 . 2 . . . A 33 TYR HB3 . 18596 1 370 . 1 1 33 33 TYR HD1 H 1 7.03 0.01 . 1 . . . A 33 TYR HD1 . 18596 1 371 . 1 1 33 33 TYR HD2 H 1 7.03 0.01 . 1 . . . A 33 TYR HD2 . 18596 1 372 . 1 1 33 33 TYR HE1 H 1 6.93 0.01 . 1 . . . A 33 TYR HE1 . 18596 1 373 . 1 1 33 33 TYR HE2 H 1 6.93 0.01 . 1 . . . A 33 TYR HE2 . 18596 1 374 . 1 1 33 33 TYR CA C 13 58.9 0.1 . 1 . . . A 33 TYR CA . 18596 1 375 . 1 1 33 33 TYR CB C 13 40.0 0.1 . 1 . . . A 33 TYR CB . 18596 1 376 . 1 1 33 33 TYR N N 15 115.2 0.1 . 1 . . . A 33 TYR N . 18596 1 377 . 1 1 34 34 ARG H H 1 7.82 0.01 . 1 . . . A 34 ARG H . 18596 1 378 . 1 1 34 34 ARG HA H 1 4.65 0.01 . 1 . . . A 34 ARG HA . 18596 1 379 . 1 1 34 34 ARG HB2 H 1 2.40 0.01 . 2 . . . A 34 ARG HB2 . 18596 1 380 . 1 1 34 34 ARG HB3 H 1 1.88 0.01 . 2 . . . A 34 ARG HB3 . 18596 1 381 . 1 1 34 34 ARG HG2 H 1 1.99 0.01 . 2 . . . A 34 ARG HG2 . 18596 1 382 . 1 1 34 34 ARG HG3 H 1 1.92 0.01 . 2 . . . A 34 ARG HG3 . 18596 1 383 . 1 1 34 34 ARG HD2 H 1 3.57 0.01 . 2 . . . A 34 ARG HD2 . 18596 1 384 . 1 1 34 34 ARG HE H 1 7.43 0.01 . 1 . . . A 34 ARG HE . 18596 1 385 . 1 1 34 34 ARG CA C 13 55.4 0.1 . 1 . . . A 34 ARG CA . 18596 1 386 . 1 1 34 34 ARG CB C 13 35.0 0.1 . 1 . . . A 34 ARG CB . 18596 1 387 . 1 1 34 34 ARG CG C 13 28.3 0.1 . 1 . . . A 34 ARG CG . 18596 1 388 . 1 1 34 34 ARG CD C 13 43.7 0.1 . 1 . . . A 34 ARG CD . 18596 1 389 . 1 1 34 34 ARG N N 15 118.6 0.1 . 1 . . . A 34 ARG N . 18596 1 390 . 1 1 35 35 TRP H H 1 8.20 0.01 . 1 . . . A 35 TRP H . 18596 1 391 . 1 1 35 35 TRP HA H 1 4.71 0.01 . 1 . . . A 35 TRP HA . 18596 1 392 . 1 1 35 35 TRP HB2 H 1 3.42 0.01 . 2 . . . A 35 TRP HB2 . 18596 1 393 . 1 1 35 35 TRP HD1 H 1 7.34 0.01 . 1 . . . A 35 TRP HD1 . 18596 1 394 . 1 1 35 35 TRP HE1 H 1 10.14 0.01 . 1 . . . A 35 TRP HE1 . 18596 1 395 . 1 1 35 35 TRP HE3 H 1 7.73 0.01 . 1 . . . A 35 TRP HE3 . 18596 1 396 . 1 1 35 35 TRP HZ2 H 1 7.53 0.01 . 1 . . . A 35 TRP HZ2 . 18596 1 397 . 1 1 35 35 TRP HZ3 H 1 7.20 0.01 . 1 . . . A 35 TRP HZ3 . 18596 1 398 . 1 1 35 35 TRP HH2 H 1 7.27 0.01 . 1 . . . A 35 TRP HH2 . 18596 1 399 . 1 1 35 35 TRP CA C 13 58.1 0.1 . 1 . . . A 35 TRP CA . 18596 1 400 . 1 1 35 35 TRP CB C 13 29.3 0.1 . 1 . . . A 35 TRP CB . 18596 1 401 . 1 1 35 35 TRP CD1 C 13 127.3 0.1 . 1 . . . A 35 TRP CD1 . 18596 1 402 . 1 1 35 35 TRP CE3 C 13 121.1 0.1 . 1 . . . A 35 TRP CE3 . 18596 1 403 . 1 1 35 35 TRP CZ2 C 13 114.8 0.1 . 1 . . . A 35 TRP CZ2 . 18596 1 404 . 1 1 35 35 TRP CZ3 C 13 121.6 0.1 . 1 . . . A 35 TRP CZ3 . 18596 1 405 . 1 1 35 35 TRP N N 15 116.9 0.1 . 1 . . . A 35 TRP N . 18596 1 406 . 1 1 35 35 TRP NE1 N 15 129.0 0.1 . 1 . . . A 35 TRP NE1 . 18596 1 407 . 1 1 36 36 ARG H H 1 7.63 0.01 . 1 . . . A 36 ARG H . 18596 1 408 . 1 1 36 36 ARG HA H 1 4.51 0.01 . 1 . . . A 36 ARG HA . 18596 1 409 . 1 1 36 36 ARG HB2 H 1 1.69 0.01 . 2 . . . A 36 ARG HB2 . 18596 1 410 . 1 1 36 36 ARG HB3 H 1 1.65 0.01 . 2 . . . A 36 ARG HB3 . 18596 1 411 . 1 1 36 36 ARG HG2 H 1 1.41 0.01 . 2 . . . A 36 ARG HG2 . 18596 1 412 . 1 1 36 36 ARG HG3 H 1 1.33 0.01 . 2 . . . A 36 ARG HG3 . 18596 1 413 . 1 1 36 36 ARG HD2 H 1 3.10 0.01 . 2 . . . A 36 ARG HD2 . 18596 1 414 . 1 1 36 36 ARG HE H 1 7.09 0.01 . 1 . . . A 36 ARG HE . 18596 1 415 . 1 1 36 36 ARG CA C 13 54.0 0.1 . 1 . . . A 36 ARG CA . 18596 1 416 . 1 1 36 36 ARG CB C 13 33.1 0.1 . 1 . . . A 36 ARG CB . 18596 1 417 . 1 1 36 36 ARG CG C 13 26.6 0.1 . 1 . . . A 36 ARG CG . 18596 1 418 . 1 1 36 36 ARG CD C 13 43.3 0.1 . 1 . . . A 36 ARG CD . 18596 1 419 . 1 1 36 36 ARG N N 15 116.5 0.1 . 1 . . . A 36 ARG N . 18596 1 420 . 1 1 36 36 ARG NE N 15 84.9 0.1 . 1 . . . A 36 ARG NE . 18596 1 421 . 1 1 37 37 CYS H H 1 9.14 0.01 . 1 . . . A 37 CYS H . 18596 1 422 . 1 1 37 37 CYS HA H 1 3.77 0.01 . 1 . . . A 37 CYS HA . 18596 1 423 . 1 1 37 37 CYS HB2 H 1 3.70 0.01 . 2 . . . A 37 CYS HB2 . 18596 1 424 . 1 1 37 37 CYS HB3 H 1 2.79 0.01 . 2 . . . A 37 CYS HB3 . 18596 1 425 . 1 1 37 37 CYS CA C 13 55.2 0.1 . 1 . . . A 37 CYS CA . 18596 1 426 . 1 1 37 37 CYS CB C 13 42.3 0.1 . 1 . . . A 37 CYS CB . 18596 1 427 . 1 1 37 37 CYS N N 15 121.5 0.1 . 1 . . . A 37 CYS N . 18596 1 428 . 1 1 38 38 LYS H H 1 8.89 0.01 . 1 . . . A 38 LYS H . 18596 1 429 . 1 1 38 38 LYS HA H 1 4.21 0.01 . 1 . . . A 38 LYS HA . 18596 1 430 . 1 1 38 38 LYS HB2 H 1 1.84 0.01 . 2 . . . A 38 LYS HB2 . 18596 1 431 . 1 1 38 38 LYS HB3 H 1 1.75 0.01 . 2 . . . A 38 LYS HB3 . 18596 1 432 . 1 1 38 38 LYS HG2 H 1 1.46 0.01 . 2 . . . A 38 LYS HG2 . 18596 1 433 . 1 1 38 38 LYS HG3 H 1 1.42 0.01 . 2 . . . A 38 LYS HG3 . 18596 1 434 . 1 1 38 38 LYS HD2 H 1 1.70 0.01 . 2 . . . A 38 LYS HD2 . 18596 1 435 . 1 1 38 38 LYS HE2 H 1 3.01 0.01 . 2 . . . A 38 LYS HE2 . 18596 1 436 . 1 1 38 38 LYS CB C 13 33.3 0.1 . 1 . . . A 38 LYS CB . 18596 1 437 . 1 1 38 38 LYS CG C 13 24.8 0.1 . 1 . . . A 38 LYS CG . 18596 1 438 . 1 1 38 38 LYS CD C 13 29.2 0.1 . 1 . . . A 38 LYS CD . 18596 1 439 . 1 1 38 38 LYS CE C 13 42.3 0.1 . 1 . . . A 38 LYS CE . 18596 1 440 . 1 1 38 38 LYS N N 15 124.7 0.1 . 1 . . . A 38 LYS N . 18596 1 441 . 1 1 39 39 ASN H H 1 9.43 0.01 . 1 . . . A 39 ASN H . 18596 1 442 . 1 1 39 39 ASN HA H 1 4.47 0.01 . 1 . . . A 39 ASN HA . 18596 1 443 . 1 1 39 39 ASN HB2 H 1 3.03 0.01 . 2 . . . A 39 ASN HB2 . 18596 1 444 . 1 1 39 39 ASN HB3 H 1 2.97 0.01 . 2 . . . A 39 ASN HB3 . 18596 1 445 . 1 1 39 39 ASN HD21 H 1 7.72 0.01 . 2 . . . A 39 ASN HD21 . 18596 1 446 . 1 1 39 39 ASN HD22 H 1 7.03 0.01 . 2 . . . A 39 ASN HD22 . 18596 1 447 . 1 1 39 39 ASN CA C 13 57.2 0.1 . 1 . . . A 39 ASN CA . 18596 1 448 . 1 1 39 39 ASN CB C 13 38.7 0.1 . 1 . . . A 39 ASN CB . 18596 1 449 . 1 1 39 39 ASN N N 15 128.2 0.1 . 1 . . . A 39 ASN N . 18596 1 450 . 1 1 39 39 ASN ND2 N 15 112.8 0.1 . 1 . . . A 39 ASN ND2 . 18596 1 451 . 1 1 40 40 GLN H H 1 7.90 0.01 . 1 . . . A 40 GLN H . 18596 1 452 . 1 1 40 40 GLN HA H 1 5.37 0.01 . 1 . . . A 40 GLN HA . 18596 1 453 . 1 1 40 40 GLN HB2 H 1 2.43 0.01 . 2 . . . A 40 GLN HB2 . 18596 1 454 . 1 1 40 40 GLN HB3 H 1 2.04 0.01 . 2 . . . A 40 GLN HB3 . 18596 1 455 . 1 1 40 40 GLN HG2 H 1 2.61 0.01 . 2 . . . A 40 GLN HG2 . 18596 1 456 . 1 1 40 40 GLN HG3 H 1 2.43 0.01 . 2 . . . A 40 GLN HG3 . 18596 1 457 . 1 1 40 40 GLN HE21 H 1 7.52 0.01 . 2 . . . A 40 GLN HE21 . 18596 1 458 . 1 1 40 40 GLN HE22 H 1 6.90 0.01 . 2 . . . A 40 GLN HE22 . 18596 1 459 . 1 1 40 40 GLN CA C 13 54.3 0.1 . 1 . . . A 40 GLN CA . 18596 1 460 . 1 1 40 40 GLN CB C 13 33.1 0.1 . 1 . . . A 40 GLN CB . 18596 1 461 . 1 1 40 40 GLN CG C 13 32.9 0.1 . 1 . . . A 40 GLN CG . 18596 1 462 . 1 1 40 40 GLN N N 15 112.8 0.1 . 1 . . . A 40 GLN N . 18596 1 463 . 1 1 40 40 GLN NE2 N 15 112.3 0.1 . 1 . . . A 40 GLN NE2 . 18596 1 464 . 1 1 41 41 ASN H H 1 7.92 0.01 . 1 . . . A 41 ASN H . 18596 1 465 . 1 1 41 41 ASN HA H 1 5.00 0.01 . 1 . . . A 41 ASN HA . 18596 1 466 . 1 1 41 41 ASN HB2 H 1 2.31 0.01 . 2 . . . A 41 ASN HB2 . 18596 1 467 . 1 1 41 41 ASN HB3 H 1 2.04 0.01 . 2 . . . A 41 ASN HB3 . 18596 1 468 . 1 1 41 41 ASN HD22 H 1 7.11 0.01 . 2 . . . A 41 ASN HD22 . 18596 1 469 . 1 1 41 41 ASN CA C 13 54.5 0.1 . 1 . . . A 41 ASN CA . 18596 1 470 . 1 1 41 41 ASN CB C 13 44.5 0.1 . 1 . . . A 41 ASN CB . 18596 1 471 . 1 1 41 41 ASN N N 15 112.3 0.1 . 1 . . . A 41 ASN N . 18596 1 472 . 1 1 42 42 THR H H 1 7.86 0.01 . 1 . . . A 42 THR H . 18596 1 473 . 1 1 42 42 THR HA H 1 4.88 0.01 . 1 . . . A 42 THR HA . 18596 1 474 . 1 1 42 42 THR HB H 1 3.79 0.01 . 1 . . . A 42 THR HB . 18596 1 475 . 1 1 42 42 THR HG21 H 1 1.02 0.01 . 1 . . . A 42 THR HG21 . 18596 1 476 . 1 1 42 42 THR HG22 H 1 1.02 0.01 . 1 . . . A 42 THR HG22 . 18596 1 477 . 1 1 42 42 THR HG23 H 1 1.02 0.01 . 1 . . . A 42 THR HG23 . 18596 1 478 . 1 1 42 42 THR CA C 13 62.2 0.1 . 1 . . . A 42 THR CA . 18596 1 479 . 1 1 42 42 THR CB C 13 70.5 0.1 . 1 . . . A 42 THR CB . 18596 1 480 . 1 1 42 42 THR CG2 C 13 23.5 0.1 . 1 . . . A 42 THR CG2 . 18596 1 481 . 1 1 42 42 THR N N 15 120.6 0.1 . 1 . . . A 42 THR N . 18596 1 482 . 1 1 43 43 PHE H H 1 9.51 0.01 . 1 . . . A 43 PHE H . 18596 1 483 . 1 1 43 43 PHE HA H 1 4.34 0.01 . 1 . . . A 43 PHE HA . 18596 1 484 . 1 1 43 43 PHE HB2 H 1 2.99 0.01 . 2 . . . A 43 PHE HB2 . 18596 1 485 . 1 1 43 43 PHE HB3 H 1 2.58 0.01 . 2 . . . A 43 PHE HB3 . 18596 1 486 . 1 1 43 43 PHE HD1 H 1 6.80 0.01 . 1 . . . A 43 PHE HD1 . 18596 1 487 . 1 1 43 43 PHE HD2 H 1 6.80 0.01 . 1 . . . A 43 PHE HD2 . 18596 1 488 . 1 1 43 43 PHE HE1 H 1 7.05 0.01 . 1 . . . A 43 PHE HE1 . 18596 1 489 . 1 1 43 43 PHE HE2 H 1 7.05 0.01 . 1 . . . A 43 PHE HE2 . 18596 1 490 . 1 1 43 43 PHE HZ H 1 6.79 0.01 . 1 . . . A 43 PHE HZ . 18596 1 491 . 1 1 43 43 PHE CA C 13 57.6 0.1 . 1 . . . A 43 PHE CA . 18596 1 492 . 1 1 43 43 PHE CB C 13 40.6 0.1 . 1 . . . A 43 PHE CB . 18596 1 493 . 1 1 43 43 PHE N N 15 126.6 0.1 . 1 . . . A 43 PHE N . 18596 1 494 . 1 1 44 44 LEU H H 1 9.36 0.01 . 1 . . . A 44 LEU H . 18596 1 495 . 1 1 44 44 LEU HA H 1 4.23 0.01 . 1 . . . A 44 LEU HA . 18596 1 496 . 1 1 44 44 LEU HB2 H 1 2.01 0.01 . 2 . . . A 44 LEU HB2 . 18596 1 497 . 1 1 44 44 LEU HB3 H 1 0.81 0.01 . 2 . . . A 44 LEU HB3 . 18596 1 498 . 1 1 44 44 LEU HG H 1 1.53 0.01 . 1 . . . A 44 LEU HG . 18596 1 499 . 1 1 44 44 LEU HD11 H 1 0.45 0.01 . 2 . . . A 44 LEU HD11 . 18596 1 500 . 1 1 44 44 LEU HD12 H 1 0.45 0.01 . 2 . . . A 44 LEU HD12 . 18596 1 501 . 1 1 44 44 LEU HD13 H 1 0.45 0.01 . 2 . . . A 44 LEU HD13 . 18596 1 502 . 1 1 44 44 LEU HD21 H 1 0.09 0.01 . 2 . . . A 44 LEU HD21 . 18596 1 503 . 1 1 44 44 LEU HD22 H 1 0.09 0.01 . 2 . . . A 44 LEU HD22 . 18596 1 504 . 1 1 44 44 LEU HD23 H 1 0.09 0.01 . 2 . . . A 44 LEU HD23 . 18596 1 505 . 1 1 44 44 LEU CA C 13 54.3 0.1 . 1 . . . A 44 LEU CA . 18596 1 506 . 1 1 44 44 LEU CB C 13 42.7 0.1 . 1 . . . A 44 LEU CB . 18596 1 507 . 1 1 44 44 LEU CG C 13 26.3 0.1 . 1 . . . A 44 LEU CG . 18596 1 508 . 1 1 44 44 LEU CD1 C 13 22.0 0.1 . 2 . . . A 44 LEU CD1 . 18596 1 509 . 1 1 44 44 LEU CD2 C 13 23.7 0.1 . 2 . . . A 44 LEU CD2 . 18596 1 510 . 1 1 44 44 LEU N N 15 123.9 0.1 . 1 . . . A 44 LEU N . 18596 1 511 . 1 1 45 45 ARG H H 1 8.62 0.01 . 1 . . . A 45 ARG H . 18596 1 512 . 1 1 45 45 ARG HA H 1 5.15 0.01 . 1 . . . A 45 ARG HA . 18596 1 513 . 1 1 45 45 ARG HB2 H 1 2.04 0.01 . 2 . . . A 45 ARG HB2 . 18596 1 514 . 1 1 45 45 ARG HB3 H 1 1.74 0.01 . 2 . . . A 45 ARG HB3 . 18596 1 515 . 1 1 45 45 ARG HG2 H 1 1.95 0.01 . 2 . . . A 45 ARG HG2 . 18596 1 516 . 1 1 45 45 ARG HG3 H 1 1.44 0.01 . 2 . . . A 45 ARG HG3 . 18596 1 517 . 1 1 45 45 ARG HD2 H 1 3.12 0.01 . 2 . . . A 45 ARG HD2 . 18596 1 518 . 1 1 45 45 ARG HD3 H 1 2.93 0.01 . 2 . . . A 45 ARG HD3 . 18596 1 519 . 1 1 45 45 ARG HE H 1 7.06 0.01 . 1 . . . A 45 ARG HE . 18596 1 520 . 1 1 45 45 ARG CA C 13 54.0 0.1 . 1 . . . A 45 ARG CA . 18596 1 521 . 1 1 45 45 ARG CB C 13 26.9 0.1 . 1 . . . A 45 ARG CB . 18596 1 522 . 1 1 45 45 ARG CG C 13 25.0 0.1 . 1 . . . A 45 ARG CG . 18596 1 523 . 1 1 45 45 ARG CD C 13 44.4 0.1 . 1 . . . A 45 ARG CD . 18596 1 524 . 1 1 45 45 ARG N N 15 126.1 0.1 . 1 . . . A 45 ARG N . 18596 1 525 . 1 1 45 45 ARG NE N 15 83.2 0.1 . 1 . . . A 45 ARG NE . 18596 1 526 . 1 1 46 46 THR H H 1 7.37 0.01 . 1 . . . A 46 THR H . 18596 1 527 . 1 1 46 46 THR HA H 1 4.62 0.01 . 1 . . . A 46 THR HA . 18596 1 528 . 1 1 46 46 THR HB H 1 4.09 0.01 . 1 . . . A 46 THR HB . 18596 1 529 . 1 1 46 46 THR HG21 H 1 0.95 0.01 . 1 . . . A 46 THR HG21 . 18596 1 530 . 1 1 46 46 THR HG22 H 1 0.95 0.01 . 1 . . . A 46 THR HG22 . 18596 1 531 . 1 1 46 46 THR HG23 H 1 0.95 0.01 . 1 . . . A 46 THR HG23 . 18596 1 532 . 1 1 46 46 THR CA C 13 58.7 0.1 . 1 . . . A 46 THR CA . 18596 1 533 . 1 1 46 46 THR CB C 13 69.0 0.1 . 1 . . . A 46 THR CB . 18596 1 534 . 1 1 46 46 THR CG2 C 13 18.0 0.1 . 1 . . . A 46 THR CG2 . 18596 1 535 . 1 1 46 46 THR N N 15 117.2 0.1 . 1 . . . A 46 THR N . 18596 1 536 . 1 1 47 47 THR H H 1 8.07 0.01 . 1 . . . A 47 THR H . 18596 1 537 . 1 1 47 47 THR HA H 1 4.78 0.01 . 1 . . . A 47 THR HA . 18596 1 538 . 1 1 47 47 THR HB H 1 4.70 0.01 . 1 . . . A 47 THR HB . 18596 1 539 . 1 1 47 47 THR HG21 H 1 1.32 0.01 . 1 . . . A 47 THR HG21 . 18596 1 540 . 1 1 47 47 THR HG22 H 1 1.32 0.01 . 1 . . . A 47 THR HG22 . 18596 1 541 . 1 1 47 47 THR HG23 H 1 1.32 0.01 . 1 . . . A 47 THR HG23 . 18596 1 542 . 1 1 47 47 THR CA C 13 59.1 0.1 . 1 . . . A 47 THR CA . 18596 1 543 . 1 1 47 47 THR CB C 13 71.6 0.1 . 1 . . . A 47 THR CB . 18596 1 544 . 1 1 47 47 THR CG2 C 13 21.9 0.1 . 1 . . . A 47 THR CG2 . 18596 1 545 . 1 1 47 47 THR N N 15 108.5 0.1 . 1 . . . A 47 THR N . 18596 1 546 . 1 1 48 48 PHE H H 1 9.45 0.01 . 1 . . . A 48 PHE H . 18596 1 547 . 1 1 48 48 PHE HA H 1 3.98 0.01 . 1 . . . A 48 PHE HA . 18596 1 548 . 1 1 48 48 PHE HB2 H 1 3.31 0.01 . 2 . . . A 48 PHE HB2 . 18596 1 549 . 1 1 48 48 PHE HB3 H 1 3.13 0.01 . 2 . . . A 48 PHE HB3 . 18596 1 550 . 1 1 48 48 PHE HD1 H 1 7.01 0.01 . 1 . . . A 48 PHE HD1 . 18596 1 551 . 1 1 48 48 PHE HD2 H 1 7.01 0.01 . 1 . . . A 48 PHE HD2 . 18596 1 552 . 1 1 48 48 PHE HE1 H 1 7.26 0.01 . 1 . . . A 48 PHE HE1 . 18596 1 553 . 1 1 48 48 PHE HE2 H 1 7.26 0.01 . 1 . . . A 48 PHE HE2 . 18596 1 554 . 1 1 48 48 PHE HZ H 1 7.12 0.01 . 1 . . . A 48 PHE HZ . 18596 1 555 . 1 1 48 48 PHE CA C 13 62.9 0.1 . 1 . . . A 48 PHE CA . 18596 1 556 . 1 1 48 48 PHE CB C 13 39.3 0.1 . 1 . . . A 48 PHE CB . 18596 1 557 . 1 1 48 48 PHE CD1 C 13 131.4 0.1 . 1 . . . A 48 PHE CD1 . 18596 1 558 . 1 1 48 48 PHE CZ C 13 129.1 0.1 . 1 . . . A 48 PHE CZ . 18596 1 559 . 1 1 48 48 PHE N N 15 123.7 0.1 . 1 . . . A 48 PHE N . 18596 1 560 . 1 1 49 49 ALA H H 1 8.74 0.01 . 1 . . . A 49 ALA H . 18596 1 561 . 1 1 49 49 ALA HA H 1 3.63 0.01 . 1 . . . A 49 ALA HA . 18596 1 562 . 1 1 49 49 ALA HB1 H 1 1.53 0.01 . 1 . . . A 49 ALA HB1 . 18596 1 563 . 1 1 49 49 ALA HB2 H 1 1.53 0.01 . 1 . . . A 49 ALA HB2 . 18596 1 564 . 1 1 49 49 ALA HB3 H 1 1.53 0.01 . 1 . . . A 49 ALA HB3 . 18596 1 565 . 1 1 49 49 ALA CA C 13 55.3 0.1 . 1 . . . A 49 ALA CA . 18596 1 566 . 1 1 49 49 ALA CB C 13 18.4 0.1 . 1 . . . A 49 ALA CB . 18596 1 567 . 1 1 49 49 ALA N N 15 118.6 0.1 . 1 . . . A 49 ALA N . 18596 1 568 . 1 1 50 50 ASN H H 1 7.75 0.01 . 1 . . . A 50 ASN H . 18596 1 569 . 1 1 50 50 ASN HA H 1 4.46 0.01 . 1 . . . A 50 ASN HA . 18596 1 570 . 1 1 50 50 ASN HB2 H 1 3.14 0.01 . 2 . . . A 50 ASN HB2 . 18596 1 571 . 1 1 50 50 ASN HB3 H 1 2.97 0.01 . 2 . . . A 50 ASN HB3 . 18596 1 572 . 1 1 50 50 ASN HD21 H 1 7.23 0.01 . 2 . . . A 50 ASN HD21 . 18596 1 573 . 1 1 50 50 ASN HD22 H 1 7.10 0.01 . 2 . . . A 50 ASN HD22 . 18596 1 574 . 1 1 50 50 ASN CA C 13 56.2 0.1 . 1 . . . A 50 ASN CA . 18596 1 575 . 1 1 50 50 ASN CB C 13 38.1 0.1 . 1 . . . A 50 ASN CB . 18596 1 576 . 1 1 50 50 ASN N N 15 117.1 0.1 . 1 . . . A 50 ASN N . 18596 1 577 . 1 1 50 50 ASN ND2 N 15 111.4 0.1 . 1 . . . A 50 ASN ND2 . 18596 1 578 . 1 1 51 51 VAL H H 1 7.65 0.01 . 1 . . . A 51 VAL H . 18596 1 579 . 1 1 51 51 VAL HA H 1 4.12 0.01 . 1 . . . A 51 VAL HA . 18596 1 580 . 1 1 51 51 VAL HB H 1 1.86 0.01 . 1 . . . A 51 VAL HB . 18596 1 581 . 1 1 51 51 VAL HG11 H 1 0.99 0.01 . 2 . . . A 51 VAL HG11 . 18596 1 582 . 1 1 51 51 VAL HG12 H 1 0.99 0.01 . 2 . . . A 51 VAL HG12 . 18596 1 583 . 1 1 51 51 VAL HG13 H 1 0.99 0.01 . 2 . . . A 51 VAL HG13 . 18596 1 584 . 1 1 51 51 VAL HG21 H 1 0.81 0.01 . 2 . . . A 51 VAL HG21 . 18596 1 585 . 1 1 51 51 VAL HG22 H 1 0.81 0.01 . 2 . . . A 51 VAL HG22 . 18596 1 586 . 1 1 51 51 VAL HG23 H 1 0.81 0.01 . 2 . . . A 51 VAL HG23 . 18596 1 587 . 1 1 51 51 VAL CA C 13 65.3 0.1 . 1 . . . A 51 VAL CA . 18596 1 588 . 1 1 51 51 VAL CB C 13 31.1 0.1 . 1 . . . A 51 VAL CB . 18596 1 589 . 1 1 51 51 VAL CG1 C 13 22.0 0.1 . 2 . . . A 51 VAL CG1 . 18596 1 590 . 1 1 51 51 VAL CG2 C 13 24.3 0.1 . 2 . . . A 51 VAL CG2 . 18596 1 591 . 1 1 51 51 VAL N N 15 122.2 0.1 . 1 . . . A 51 VAL N . 18596 1 592 . 1 1 52 52 VAL H H 1 8.13 0.01 . 1 . . . A 52 VAL H . 18596 1 593 . 1 1 52 52 VAL HA H 1 2.85 0.01 . 1 . . . A 52 VAL HA . 18596 1 594 . 1 1 52 52 VAL HB H 1 1.69 0.01 . 1 . . . A 52 VAL HB . 18596 1 595 . 1 1 52 52 VAL HG11 H 1 0.77 0.01 . 2 . . . A 52 VAL HG11 . 18596 1 596 . 1 1 52 52 VAL HG12 H 1 0.77 0.01 . 2 . . . A 52 VAL HG12 . 18596 1 597 . 1 1 52 52 VAL HG13 H 1 0.77 0.01 . 2 . . . A 52 VAL HG13 . 18596 1 598 . 1 1 52 52 VAL HG21 H 1 0.10 0.01 . 2 . . . A 52 VAL HG21 . 18596 1 599 . 1 1 52 52 VAL HG22 H 1 0.10 0.01 . 2 . . . A 52 VAL HG22 . 18596 1 600 . 1 1 52 52 VAL HG23 H 1 0.10 0.01 . 2 . . . A 52 VAL HG23 . 18596 1 601 . 1 1 52 52 VAL CA C 13 67.3 0.1 . 1 . . . A 52 VAL CA . 18596 1 602 . 1 1 52 52 VAL CB C 13 30.8 0.1 . 1 . . . A 52 VAL CB . 18596 1 603 . 1 1 52 52 VAL CG1 C 13 21.5 0.1 . 2 . . . A 52 VAL CG1 . 18596 1 604 . 1 1 52 52 VAL CG2 C 13 23.6 0.1 . 2 . . . A 52 VAL CG2 . 18596 1 605 . 1 1 52 52 VAL N N 15 119.7 0.1 . 1 . . . A 52 VAL N . 18596 1 606 . 1 1 53 53 ASN H H 1 7.47 0.01 . 1 . . . A 53 ASN H . 18596 1 607 . 1 1 53 53 ASN HA H 1 4.33 0.01 . 1 . . . A 53 ASN HA . 18596 1 608 . 1 1 53 53 ASN HB2 H 1 2.94 0.01 . 2 . . . A 53 ASN HB2 . 18596 1 609 . 1 1 53 53 ASN HD21 H 1 7.70 0.01 . 2 . . . A 53 ASN HD21 . 18596 1 610 . 1 1 53 53 ASN HD22 H 1 6.96 0.01 . 2 . . . A 53 ASN HD22 . 18596 1 611 . 1 1 53 53 ASN CA C 13 56.7 0.1 . 1 . . . A 53 ASN CA . 18596 1 612 . 1 1 53 53 ASN CB C 13 38.3 0.1 . 1 . . . A 53 ASN CB . 18596 1 613 . 1 1 53 53 ASN N N 15 117.4 0.1 . 1 . . . A 53 ASN N . 18596 1 614 . 1 1 53 53 ASN ND2 N 15 112.5 0.1 . 1 . . . A 53 ASN ND2 . 18596 1 615 . 1 1 54 54 VAL H H 1 7.48 0.01 . 1 . . . A 54 VAL H . 18596 1 616 . 1 1 54 54 VAL HA H 1 3.57 0.01 . 1 . . . A 54 VAL HA . 18596 1 617 . 1 1 54 54 VAL HB H 1 2.49 0.01 . 1 . . . A 54 VAL HB . 18596 1 618 . 1 1 54 54 VAL HG11 H 1 1.12 0.01 . 2 . . . A 54 VAL HG11 . 18596 1 619 . 1 1 54 54 VAL HG12 H 1 1.12 0.01 . 2 . . . A 54 VAL HG12 . 18596 1 620 . 1 1 54 54 VAL HG13 H 1 1.12 0.01 . 2 . . . A 54 VAL HG13 . 18596 1 621 . 1 1 54 54 VAL HG21 H 1 0.56 0.01 . 2 . . . A 54 VAL HG21 . 18596 1 622 . 1 1 54 54 VAL HG22 H 1 0.56 0.01 . 2 . . . A 54 VAL HG22 . 18596 1 623 . 1 1 54 54 VAL HG23 H 1 0.56 0.01 . 2 . . . A 54 VAL HG23 . 18596 1 624 . 1 1 54 54 VAL CA C 13 66.5 0.1 . 1 . . . A 54 VAL CA . 18596 1 625 . 1 1 54 54 VAL CB C 13 31.0 0.1 . 1 . . . A 54 VAL CB . 18596 1 626 . 1 1 54 54 VAL CG1 C 13 24.8 0.1 . 2 . . . A 54 VAL CG1 . 18596 1 627 . 1 1 54 54 VAL CG2 C 13 21.6 0.1 . 2 . . . A 54 VAL CG2 . 18596 1 628 . 1 1 54 54 VAL N N 15 124.3 0.1 . 1 . . . A 54 VAL N . 18596 1 629 . 1 1 55 55 CYS H H 1 7.66 0.01 . 1 . . . A 55 CYS H . 18596 1 630 . 1 1 55 55 CYS HA H 1 3.35 0.01 . 1 . . . A 55 CYS HA . 18596 1 631 . 1 1 55 55 CYS HB2 H 1 3.19 0.01 . 2 . . . A 55 CYS HB2 . 18596 1 632 . 1 1 55 55 CYS HB3 H 1 2.40 0.01 . 2 . . . A 55 CYS HB3 . 18596 1 633 . 1 1 55 55 CYS CA C 13 55.3 0.1 . 1 . . . A 55 CYS CA . 18596 1 634 . 1 1 55 55 CYS CB C 13 38.7 0.1 . 1 . . . A 55 CYS CB . 18596 1 635 . 1 1 55 55 CYS N N 15 115.3 0.1 . 1 . . . A 55 CYS N . 18596 1 636 . 1 1 56 56 GLY H H 1 7.30 0.01 . 1 . . . A 56 GLY H . 18596 1 637 . 1 1 56 56 GLY HA2 H 1 4.06 0.01 . 2 . . . A 56 GLY HA2 . 18596 1 638 . 1 1 56 56 GLY HA3 H 1 3.68 0.01 . 2 . . . A 56 GLY HA3 . 18596 1 639 . 1 1 56 56 GLY CA C 13 45.0 0.1 . 1 . . . A 56 GLY CA . 18596 1 640 . 1 1 56 56 GLY N N 15 103.8 0.1 . 1 . . . A 56 GLY N . 18596 1 641 . 1 1 57 57 ASN H H 1 7.76 0.01 . 1 . . . A 57 ASN H . 18596 1 642 . 1 1 57 57 ASN HA H 1 4.75 0.01 . 1 . . . A 57 ASN HA . 18596 1 643 . 1 1 57 57 ASN HB2 H 1 3.31 0.01 . 2 . . . A 57 ASN HB2 . 18596 1 644 . 1 1 57 57 ASN HB3 H 1 3.09 0.01 . 2 . . . A 57 ASN HB3 . 18596 1 645 . 1 1 57 57 ASN HD21 H 1 7.47 0.01 . 2 . . . A 57 ASN HD21 . 18596 1 646 . 1 1 57 57 ASN HD22 H 1 6.83 0.01 . 2 . . . A 57 ASN HD22 . 18596 1 647 . 1 1 57 57 ASN CA C 13 51.8 0.1 . 1 . . . A 57 ASN CA . 18596 1 648 . 1 1 57 57 ASN CB C 13 37.9 0.1 . 1 . . . A 57 ASN CB . 18596 1 649 . 1 1 57 57 ASN N N 15 120.5 0.1 . 1 . . . A 57 ASN N . 18596 1 650 . 1 1 57 57 ASN ND2 N 15 109.1 0.1 . 1 . . . A 57 ASN ND2 . 18596 1 651 . 1 1 58 58 GLN H H 1 8.38 0.01 . 1 . . . A 58 GLN H . 18596 1 652 . 1 1 58 58 GLN HA H 1 4.14 0.01 . 1 . . . A 58 GLN HA . 18596 1 653 . 1 1 58 58 GLN HB2 H 1 2.09 0.01 . 2 . . . A 58 GLN HB2 . 18596 1 654 . 1 1 58 58 GLN HB3 H 1 1.96 0.01 . 2 . . . A 58 GLN HB3 . 18596 1 655 . 1 1 58 58 GLN HG2 H 1 2.41 0.01 . 2 . . . A 58 GLN HG2 . 18596 1 656 . 1 1 58 58 GLN HE21 H 1 7.70 0.01 . 2 . . . A 58 GLN HE21 . 18596 1 657 . 1 1 58 58 GLN HE22 H 1 6.91 0.01 . 2 . . . A 58 GLN HE22 . 18596 1 658 . 1 1 58 58 GLN CA C 13 57.3 0.1 . 1 . . . A 58 GLN CA . 18596 1 659 . 1 1 58 58 GLN CB C 13 29.1 0.1 . 1 . . . A 58 GLN CB . 18596 1 660 . 1 1 58 58 GLN CG C 13 33.5 0.1 . 1 . . . A 58 GLN CG . 18596 1 661 . 1 1 58 58 GLN N N 15 120.1 0.1 . 1 . . . A 58 GLN N . 18596 1 662 . 1 1 58 58 GLN NE2 N 15 113.2 0.1 . 1 . . . A 58 GLN NE2 . 18596 1 663 . 1 1 59 59 SER H H 1 8.48 0.01 . 1 . . . A 59 SER H . 18596 1 664 . 1 1 59 59 SER HA H 1 4.18 0.01 . 1 . . . A 59 SER HA . 18596 1 665 . 1 1 59 59 SER HB2 H 1 3.85 0.01 . 2 . . . A 59 SER HB2 . 18596 1 666 . 1 1 59 59 SER CA C 13 58.7 0.1 . 1 . . . A 59 SER CA . 18596 1 667 . 1 1 59 59 SER CB C 13 64.0 0.1 . 1 . . . A 59 SER CB . 18596 1 668 . 1 1 59 59 SER N N 15 121.6 0.1 . 1 . . . A 59 SER N . 18596 1 669 . 1 1 60 60 ILE H H 1 8.56 0.01 . 1 . . . A 60 ILE H . 18596 1 670 . 1 1 60 60 ILE HA H 1 4.49 0.01 . 1 . . . A 60 ILE HA . 18596 1 671 . 1 1 60 60 ILE HB H 1 1.81 0.01 . 1 . . . A 60 ILE HB . 18596 1 672 . 1 1 60 60 ILE HG12 H 1 0.80 0.01 . 2 . . . A 60 ILE HG12 . 18596 1 673 . 1 1 60 60 ILE HG13 H 1 0.49 0.01 . 2 . . . A 60 ILE HG13 . 18596 1 674 . 1 1 60 60 ILE HG21 H 1 0.76 0.01 . 1 . . . A 60 ILE HG21 . 18596 1 675 . 1 1 60 60 ILE HG22 H 1 0.76 0.01 . 1 . . . A 60 ILE HG22 . 18596 1 676 . 1 1 60 60 ILE HG23 H 1 0.76 0.01 . 1 . . . A 60 ILE HG23 . 18596 1 677 . 1 1 60 60 ILE HD11 H 1 0.66 0.01 . 1 . . . A 60 ILE HD11 . 18596 1 678 . 1 1 60 60 ILE HD12 H 1 0.66 0.01 . 1 . . . A 60 ILE HD12 . 18596 1 679 . 1 1 60 60 ILE HD13 H 1 0.66 0.01 . 1 . . . A 60 ILE HD13 . 18596 1 680 . 1 1 60 60 ILE CA C 13 59.0 0.1 . 1 . . . A 60 ILE CA . 18596 1 681 . 1 1 60 60 ILE CB C 13 43.2 0.1 . 1 . . . A 60 ILE CB . 18596 1 682 . 1 1 60 60 ILE CG1 C 13 25.5 0.1 . 1 . . . A 60 ILE CG1 . 18596 1 683 . 1 1 60 60 ILE CG2 C 13 17.8 0.1 . 1 . . . A 60 ILE CG2 . 18596 1 684 . 1 1 60 60 ILE CD1 C 13 14.1 0.1 . 1 . . . A 60 ILE CD1 . 18596 1 685 . 1 1 60 60 ILE N N 15 117.8 0.1 . 1 . . . A 60 ILE N . 18596 1 686 . 1 1 61 61 ARG H H 1 8.01 0.01 . 1 . . . A 61 ARG H . 18596 1 687 . 1 1 61 61 ARG HA H 1 4.51 0.01 . 1 . . . A 61 ARG HA . 18596 1 688 . 1 1 61 61 ARG HB2 H 1 1.73 0.01 . 2 . . . A 61 ARG HB2 . 18596 1 689 . 1 1 61 61 ARG HB3 H 1 1.61 0.01 . 2 . . . A 61 ARG HB3 . 18596 1 690 . 1 1 61 61 ARG HG2 H 1 1.70 0.01 . 2 . . . A 61 ARG HG2 . 18596 1 691 . 1 1 61 61 ARG HG3 H 1 1.56 0.01 . 2 . . . A 61 ARG HG3 . 18596 1 692 . 1 1 61 61 ARG HD2 H 1 3.28 0.01 . 2 . . . A 61 ARG HD2 . 18596 1 693 . 1 1 61 61 ARG HD3 H 1 3.19 0.01 . 2 . . . A 61 ARG HD3 . 18596 1 694 . 1 1 61 61 ARG CA C 13 55.9 0.1 . 1 . . . A 61 ARG CA . 18596 1 695 . 1 1 61 61 ARG CB C 13 30.3 0.1 . 1 . . . A 61 ARG CB . 18596 1 696 . 1 1 61 61 ARG CG C 13 26.9 0.1 . 1 . . . A 61 ARG CG . 18596 1 697 . 1 1 61 61 ARG N N 15 120.0 0.1 . 1 . . . A 61 ARG N . 18596 1 698 . 1 1 62 62 CYS H H 1 8.40 0.01 . 1 . . . A 62 CYS H . 18596 1 699 . 1 1 62 62 CYS HA H 1 4.33 0.01 . 1 . . . A 62 CYS HA . 18596 1 700 . 1 1 62 62 CYS HB2 H 1 3.41 0.01 . 2 . . . A 62 CYS HB2 . 18596 1 701 . 1 1 62 62 CYS HB3 H 1 3.26 0.01 . 2 . . . A 62 CYS HB3 . 18596 1 702 . 1 1 62 62 CYS CA C 13 53.2 0.1 . 1 . . . A 62 CYS CA . 18596 1 703 . 1 1 62 62 CYS CB C 13 41.1 0.1 . 1 . . . A 62 CYS CB . 18596 1 704 . 1 1 62 62 CYS N N 15 125.8 0.1 . 1 . . . A 62 CYS N . 18596 1 705 . 1 1 63 63 PRO HA H 1 4.15 0.01 . 1 . . . A 63 PRO HA . 18596 1 706 . 1 1 63 63 PRO HB2 H 1 2.30 0.01 . 2 . . . A 63 PRO HB2 . 18596 1 707 . 1 1 63 63 PRO HB3 H 1 1.92 0.01 . 2 . . . A 63 PRO HB3 . 18596 1 708 . 1 1 63 63 PRO HG3 H 1 1.91 0.01 . 2 . . . A 63 PRO HG3 . 18596 1 709 . 1 1 63 63 PRO HD2 H 1 3.87 0.01 . 2 . . . A 63 PRO HD2 . 18596 1 710 . 1 1 63 63 PRO CA C 13 65.1 0.1 . 1 . . . A 63 PRO CA . 18596 1 711 . 1 1 63 63 PRO CB C 13 32.1 0.1 . 1 . . . A 63 PRO CB . 18596 1 712 . 1 1 64 64 HIS H H 1 10.35 0.01 . 1 . . . A 64 HIS H . 18596 1 713 . 1 1 64 64 HIS HA H 1 4.76 0.01 . 1 . . . A 64 HIS HA . 18596 1 714 . 1 1 64 64 HIS HB2 H 1 3.58 0.01 . 2 . . . A 64 HIS HB2 . 18596 1 715 . 1 1 64 64 HIS HB3 H 1 3.11 0.01 . 2 . . . A 64 HIS HB3 . 18596 1 716 . 1 1 64 64 HIS HD2 H 1 7.34 0.01 . 1 . . . A 64 HIS HD2 . 18596 1 717 . 1 1 64 64 HIS CA C 13 56.5 0.1 . 1 . . . A 64 HIS CA . 18596 1 718 . 1 1 64 64 HIS CB C 13 28.2 0.1 . 1 . . . A 64 HIS CB . 18596 1 719 . 1 1 64 64 HIS N N 15 115.3 0.1 . 1 . . . A 64 HIS N . 18596 1 720 . 1 1 65 65 ASN H H 1 8.02 0.01 . 1 . . . A 65 ASN H . 18596 1 721 . 1 1 65 65 ASN HA H 1 4.69 0.01 . 1 . . . A 65 ASN HA . 18596 1 722 . 1 1 65 65 ASN HB2 H 1 2.88 0.01 . 2 . . . A 65 ASN HB2 . 18596 1 723 . 1 1 65 65 ASN HB3 H 1 2.79 0.01 . 2 . . . A 65 ASN HB3 . 18596 1 724 . 1 1 65 65 ASN HD21 H 1 7.80 0.01 . 2 . . . A 65 ASN HD21 . 18596 1 725 . 1 1 65 65 ASN HD22 H 1 6.99 0.01 . 2 . . . A 65 ASN HD22 . 18596 1 726 . 1 1 65 65 ASN CB C 13 37.7 0.1 . 1 . . . A 65 ASN CB . 18596 1 727 . 1 1 65 65 ASN N N 15 118.2 0.1 . 1 . . . A 65 ASN N . 18596 1 728 . 1 1 66 66 ARG H H 1 8.40 0.01 . 1 . . . A 66 ARG H . 18596 1 729 . 1 1 66 66 ARG HA H 1 4.31 0.01 . 1 . . . A 66 ARG HA . 18596 1 730 . 1 1 66 66 ARG HB2 H 1 1.92 0.01 . 2 . . . A 66 ARG HB2 . 18596 1 731 . 1 1 66 66 ARG HB3 H 1 1.82 0.01 . 2 . . . A 66 ARG HB3 . 18596 1 732 . 1 1 66 66 ARG HG2 H 1 1.69 0.01 . 2 . . . A 66 ARG HG2 . 18596 1 733 . 1 1 66 66 ARG HG3 H 1 1.63 0.01 . 2 . . . A 66 ARG HG3 . 18596 1 734 . 1 1 66 66 ARG HD2 H 1 3.20 0.01 . 2 . . . A 66 ARG HD2 . 18596 1 735 . 1 1 66 66 ARG HE H 1 7.23 0.01 . 1 . . . A 66 ARG HE . 18596 1 736 . 1 1 66 66 ARG CA C 13 58.4 0.1 . 1 . . . A 66 ARG CA . 18596 1 737 . 1 1 66 66 ARG CB C 13 29.8 0.1 . 1 . . . A 66 ARG CB . 18596 1 738 . 1 1 66 66 ARG CG C 13 27.1 0.1 . 1 . . . A 66 ARG CG . 18596 1 739 . 1 1 66 66 ARG CD C 13 43.3 0.1 . 1 . . . A 66 ARG CD . 18596 1 740 . 1 1 66 66 ARG N N 15 120.6 0.1 . 1 . . . A 66 ARG N . 18596 1 741 . 1 1 67 67 THR H H 1 7.82 0.01 . 1 . . . A 67 THR H . 18596 1 742 . 1 1 67 67 THR HA H 1 4.23 0.01 . 1 . . . A 67 THR HA . 18596 1 743 . 1 1 67 67 THR HB H 1 4.31 0.01 . 1 . . . A 67 THR HB . 18596 1 744 . 1 1 67 67 THR HG21 H 1 1.24 0.01 . 1 . . . A 67 THR HG21 . 18596 1 745 . 1 1 67 67 THR HG22 H 1 1.24 0.01 . 1 . . . A 67 THR HG22 . 18596 1 746 . 1 1 67 67 THR HG23 H 1 1.24 0.01 . 1 . . . A 67 THR HG23 . 18596 1 747 . 1 1 67 67 THR CA C 13 63.0 0.1 . 1 . . . A 67 THR CA . 18596 1 748 . 1 1 67 67 THR CB C 13 69.0 0.1 . 1 . . . A 67 THR CB . 18596 1 749 . 1 1 67 67 THR CG2 C 13 21.9 0.1 . 1 . . . A 67 THR CG2 . 18596 1 750 . 1 1 67 67 THR N N 15 110.0 0.1 . 1 . . . A 67 THR N . 18596 1 751 . 1 1 68 68 LEU H H 1 8.01 0.01 . 1 . . . A 68 LEU H . 18596 1 752 . 1 1 68 68 LEU HA H 1 4.59 0.01 . 1 . . . A 68 LEU HA . 18596 1 753 . 1 1 68 68 LEU HB2 H 1 1.85 0.01 . 2 . . . A 68 LEU HB2 . 18596 1 754 . 1 1 68 68 LEU HB3 H 1 1.80 0.01 . 2 . . . A 68 LEU HB3 . 18596 1 755 . 1 1 68 68 LEU HG H 1 1.51 0.01 . 1 . . . A 68 LEU HG . 18596 1 756 . 1 1 68 68 LEU HD11 H 1 0.82 0.01 . 2 . . . A 68 LEU HD11 . 18596 1 757 . 1 1 68 68 LEU HD12 H 1 0.82 0.01 . 2 . . . A 68 LEU HD12 . 18596 1 758 . 1 1 68 68 LEU HD13 H 1 0.82 0.01 . 2 . . . A 68 LEU HD13 . 18596 1 759 . 1 1 68 68 LEU HD21 H 1 0.92 0.01 . 2 . . . A 68 LEU HD21 . 18596 1 760 . 1 1 68 68 LEU HD22 H 1 0.92 0.01 . 2 . . . A 68 LEU HD22 . 18596 1 761 . 1 1 68 68 LEU HD23 H 1 0.92 0.01 . 2 . . . A 68 LEU HD23 . 18596 1 762 . 1 1 68 68 LEU CA C 13 54.2 0.1 . 1 . . . A 68 LEU CA . 18596 1 763 . 1 1 68 68 LEU CB C 13 43.7 0.1 . 1 . . . A 68 LEU CB . 18596 1 764 . 1 1 68 68 LEU CD1 C 13 22.7 0.1 . 2 . . . A 68 LEU CD1 . 18596 1 765 . 1 1 68 68 LEU CD2 C 13 25.8 0.1 . 2 . . . A 68 LEU CD2 . 18596 1 766 . 1 1 68 68 LEU N N 15 123.0 0.1 . 1 . . . A 68 LEU N . 18596 1 767 . 1 1 69 69 ASN H H 1 8.57 0.01 . 1 . . . A 69 ASN H . 18596 1 768 . 1 1 69 69 ASN HA H 1 5.15 0.01 . 1 . . . A 69 ASN HA . 18596 1 769 . 1 1 69 69 ASN HB2 H 1 2.76 0.01 . 2 . . . A 69 ASN HB2 . 18596 1 770 . 1 1 69 69 ASN HB3 H 1 2.53 0.01 . 2 . . . A 69 ASN HB3 . 18596 1 771 . 1 1 69 69 ASN HD21 H 1 7.40 0.01 . 2 . . . A 69 ASN HD21 . 18596 1 772 . 1 1 69 69 ASN HD22 H 1 6.65 0.01 . 2 . . . A 69 ASN HD22 . 18596 1 773 . 1 1 69 69 ASN CA C 13 52.1 0.1 . 1 . . . A 69 ASN CA . 18596 1 774 . 1 1 69 69 ASN CB C 13 39.5 0.1 . 1 . . . A 69 ASN CB . 18596 1 775 . 1 1 69 69 ASN N N 15 119.8 0.1 . 1 . . . A 69 ASN N . 18596 1 776 . 1 1 69 69 ASN ND2 N 15 111.1 0.1 . 1 . . . A 69 ASN ND2 . 18596 1 777 . 1 1 70 70 ASN H H 1 8.36 0.01 . 1 . . . A 70 ASN H . 18596 1 778 . 1 1 70 70 ASN HA H 1 4.95 0.01 . 1 . . . A 70 ASN HA . 18596 1 779 . 1 1 70 70 ASN HB2 H 1 3.58 0.01 . 2 . . . A 70 ASN HB2 . 18596 1 780 . 1 1 70 70 ASN HB3 H 1 2.76 0.01 . 2 . . . A 70 ASN HB3 . 18596 1 781 . 1 1 70 70 ASN CA C 13 51.9 0.1 . 1 . . . A 70 ASN CA . 18596 1 782 . 1 1 70 70 ASN CB C 13 37.1 0.1 . 1 . . . A 70 ASN CB . 18596 1 783 . 1 1 70 70 ASN N N 15 116.8 0.1 . 1 . . . A 70 ASN N . 18596 1 784 . 1 1 71 71 CYS H H 1 7.50 0.01 . 1 . . . A 71 CYS H . 18596 1 785 . 1 1 71 71 CYS HA H 1 5.66 0.01 . 1 . . . A 71 CYS HA . 18596 1 786 . 1 1 71 71 CYS HB2 H 1 2.81 0.01 . 2 . . . A 71 CYS HB2 . 18596 1 787 . 1 1 71 71 CYS HB3 H 1 2.68 0.01 . 2 . . . A 71 CYS HB3 . 18596 1 788 . 1 1 71 71 CYS CA C 13 60.5 0.1 . 1 . . . A 71 CYS CA . 18596 1 789 . 1 1 71 71 CYS CB C 13 46.7 0.1 . 1 . . . A 71 CYS CB . 18596 1 790 . 1 1 71 71 CYS N N 15 115.3 0.1 . 1 . . . A 71 CYS N . 18596 1 791 . 1 1 72 72 HIS H H 1 8.59 0.01 . 1 . . . A 72 HIS H . 18596 1 792 . 1 1 72 72 HIS HA H 1 4.56 0.01 . 1 . . . A 72 HIS HA . 18596 1 793 . 1 1 72 72 HIS HB2 H 1 3.20 0.01 . 2 . . . A 72 HIS HB2 . 18596 1 794 . 1 1 72 72 HIS HB3 H 1 2.48 0.01 . 2 . . . A 72 HIS HB3 . 18596 1 795 . 1 1 72 72 HIS HD1 H 1 11.96 0.01 . 1 . . . A 72 HIS HD1 . 18596 1 796 . 1 1 72 72 HIS HD2 H 1 7.13 0.01 . 1 . . . A 72 HIS HD2 . 18596 1 797 . 1 1 72 72 HIS HE1 H 1 8.57 0.01 . 1 . . . A 72 HIS HE1 . 18596 1 798 . 1 1 72 72 HIS CA C 13 55.3 0.1 . 1 . . . A 72 HIS CA . 18596 1 799 . 1 1 72 72 HIS CB C 13 33.1 0.1 . 1 . . . A 72 HIS CB . 18596 1 800 . 1 1 72 72 HIS CE1 C 13 137.8 0.1 . 1 . . . A 72 HIS CE1 . 18596 1 801 . 1 1 72 72 HIS N N 15 116.3 0.1 . 1 . . . A 72 HIS N . 18596 1 802 . 1 1 73 73 ARG H H 1 9.53 0.01 . 1 . . . A 73 ARG H . 18596 1 803 . 1 1 73 73 ARG HA H 1 5.13 0.01 . 1 . . . A 73 ARG HA . 18596 1 804 . 1 1 73 73 ARG HB2 H 1 1.64 0.01 . 2 . . . A 73 ARG HB2 . 18596 1 805 . 1 1 73 73 ARG HB3 H 1 1.39 0.01 . 2 . . . A 73 ARG HB3 . 18596 1 806 . 1 1 73 73 ARG HG2 H 1 1.84 0.01 . 2 . . . A 73 ARG HG2 . 18596 1 807 . 1 1 73 73 ARG HG3 H 1 1.27 0.01 . 2 . . . A 73 ARG HG3 . 18596 1 808 . 1 1 73 73 ARG HD2 H 1 2.75 0.01 . 2 . . . A 73 ARG HD2 . 18596 1 809 . 1 1 73 73 ARG HE H 1 6.49 0.01 . 1 . . . A 73 ARG HE . 18596 1 810 . 1 1 73 73 ARG CA C 13 53.7 0.1 . 1 . . . A 73 ARG CA . 18596 1 811 . 1 1 73 73 ARG CB C 13 32.8 0.1 . 1 . . . A 73 ARG CB . 18596 1 812 . 1 1 73 73 ARG CG C 13 26.7 0.1 . 1 . . . A 73 ARG CG . 18596 1 813 . 1 1 73 73 ARG CD C 13 43.5 0.1 . 1 . . . A 73 ARG CD . 18596 1 814 . 1 1 73 73 ARG N N 15 126.3 0.1 . 1 . . . A 73 ARG N . 18596 1 815 . 1 1 73 73 ARG NE N 15 83.9 0.1 . 1 . . . A 73 ARG NE . 18596 1 816 . 1 1 74 74 SER H H 1 9.01 0.01 . 1 . . . A 74 SER H . 18596 1 817 . 1 1 74 74 SER HA H 1 3.88 0.01 . 1 . . . A 74 SER HA . 18596 1 818 . 1 1 74 74 SER HB2 H 1 4.15 0.01 . 2 . . . A 74 SER HB2 . 18596 1 819 . 1 1 74 74 SER HB3 H 1 2.44 0.01 . 2 . . . A 74 SER HB3 . 18596 1 820 . 1 1 74 74 SER CA C 13 59.3 0.1 . 1 . . . A 74 SER CA . 18596 1 821 . 1 1 74 74 SER CB C 13 63.4 0.1 . 1 . . . A 74 SER CB . 18596 1 822 . 1 1 74 74 SER N N 15 124.5 0.1 . 1 . . . A 74 SER N . 18596 1 823 . 1 1 75 75 ARG H H 1 8.44 0.01 . 1 . . . A 75 ARG H . 18596 1 824 . 1 1 75 75 ARG HA H 1 3.97 0.01 . 1 . . . A 75 ARG HA . 18596 1 825 . 1 1 75 75 ARG HB2 H 1 1.65 0.01 . 2 . . . A 75 ARG HB2 . 18596 1 826 . 1 1 75 75 ARG HB3 H 1 1.43 0.01 . 2 . . . A 75 ARG HB3 . 18596 1 827 . 1 1 75 75 ARG HG2 H 1 1.35 0.01 . 2 . . . A 75 ARG HG2 . 18596 1 828 . 1 1 75 75 ARG HG3 H 1 1.08 0.01 . 2 . . . A 75 ARG HG3 . 18596 1 829 . 1 1 75 75 ARG HD2 H 1 3.06 0.01 . 2 . . . A 75 ARG HD2 . 18596 1 830 . 1 1 75 75 ARG HE H 1 7.10 0.01 . 1 . . . A 75 ARG HE . 18596 1 831 . 1 1 75 75 ARG CA C 13 57.8 0.1 . 1 . . . A 75 ARG CA . 18596 1 832 . 1 1 75 75 ARG CB C 13 30.7 0.1 . 1 . . . A 75 ARG CB . 18596 1 833 . 1 1 75 75 ARG CG C 13 27.6 0.1 . 1 . . . A 75 ARG CG . 18596 1 834 . 1 1 75 75 ARG CD C 13 43.4 0.1 . 1 . . . A 75 ARG CD . 18596 1 835 . 1 1 75 75 ARG N N 15 121.7 0.1 . 1 . . . A 75 ARG N . 18596 1 836 . 1 1 76 76 PHE H H 1 7.60 0.01 . 1 . . . A 76 PHE H . 18596 1 837 . 1 1 76 76 PHE HA H 1 5.05 0.01 . 1 . . . A 76 PHE HA . 18596 1 838 . 1 1 76 76 PHE HB2 H 1 3.34 0.01 . 2 . . . A 76 PHE HB2 . 18596 1 839 . 1 1 76 76 PHE HB3 H 1 2.80 0.01 . 2 . . . A 76 PHE HB3 . 18596 1 840 . 1 1 76 76 PHE HD1 H 1 7.37 0.01 . 1 . . . A 76 PHE HD1 . 18596 1 841 . 1 1 76 76 PHE HD2 H 1 7.37 0.01 . 1 . . . A 76 PHE HD2 . 18596 1 842 . 1 1 76 76 PHE HE1 H 1 7.32 0.01 . 1 . . . A 76 PHE HE1 . 18596 1 843 . 1 1 76 76 PHE HE2 H 1 7.32 0.01 . 1 . . . A 76 PHE HE2 . 18596 1 844 . 1 1 76 76 PHE CA C 13 55.0 0.1 . 1 . . . A 76 PHE CA . 18596 1 845 . 1 1 76 76 PHE CB C 13 42.1 0.1 . 1 . . . A 76 PHE CB . 18596 1 846 . 1 1 76 76 PHE N N 15 113.6 0.1 . 1 . . . A 76 PHE N . 18596 1 847 . 1 1 77 77 ARG H H 1 8.63 0.01 . 1 . . . A 77 ARG H . 18596 1 848 . 1 1 77 77 ARG HA H 1 3.50 0.01 . 1 . . . A 77 ARG HA . 18596 1 849 . 1 1 77 77 ARG HB2 H 1 1.27 0.01 . 2 . . . A 77 ARG HB2 . 18596 1 850 . 1 1 77 77 ARG HB3 H 1 0.83 0.01 . 2 . . . A 77 ARG HB3 . 18596 1 851 . 1 1 77 77 ARG HG2 H 1 0.64 0.01 . 2 . . . A 77 ARG HG2 . 18596 1 852 . 1 1 77 77 ARG HG3 H 1 0.15 0.01 . 2 . . . A 77 ARG HG3 . 18596 1 853 . 1 1 77 77 ARG HD2 H 1 2.86 0.01 . 2 . . . A 77 ARG HD2 . 18596 1 854 . 1 1 77 77 ARG HD3 H 1 2.75 0.01 . 2 . . . A 77 ARG HD3 . 18596 1 855 . 1 1 77 77 ARG HE H 1 7.33 0.01 . 1 . . . A 77 ARG HE . 18596 1 856 . 1 1 77 77 ARG CA C 13 56.0 0.1 . 1 . . . A 77 ARG CA . 18596 1 857 . 1 1 77 77 ARG CB C 13 31.1 0.1 . 1 . . . A 77 ARG CB . 18596 1 858 . 1 1 77 77 ARG CG C 13 27.0 0.1 . 1 . . . A 77 ARG CG . 18596 1 859 . 1 1 77 77 ARG CD C 13 43.5 0.1 . 1 . . . A 77 ARG CD . 18596 1 860 . 1 1 77 77 ARG N N 15 121.8 0.1 . 1 . . . A 77 ARG N . 18596 1 861 . 1 1 77 77 ARG NE N 15 85.8 0.1 . 1 . . . A 77 ARG NE . 18596 1 862 . 1 1 78 78 VAL H H 1 8.54 0.01 . 1 . . . A 78 VAL H . 18596 1 863 . 1 1 78 78 VAL HA H 1 4.95 0.01 . 1 . . . A 78 VAL HA . 18596 1 864 . 1 1 78 78 VAL HB H 1 2.28 0.01 . 1 . . . A 78 VAL HB . 18596 1 865 . 1 1 78 78 VAL HG11 H 1 1.22 0.01 . 2 . . . A 78 VAL HG11 . 18596 1 866 . 1 1 78 78 VAL HG12 H 1 1.22 0.01 . 2 . . . A 78 VAL HG12 . 18596 1 867 . 1 1 78 78 VAL HG13 H 1 1.22 0.01 . 2 . . . A 78 VAL HG13 . 18596 1 868 . 1 1 78 78 VAL HG21 H 1 1.15 0.01 . 2 . . . A 78 VAL HG21 . 18596 1 869 . 1 1 78 78 VAL HG22 H 1 1.15 0.01 . 2 . . . A 78 VAL HG22 . 18596 1 870 . 1 1 78 78 VAL HG23 H 1 1.15 0.01 . 2 . . . A 78 VAL HG23 . 18596 1 871 . 1 1 78 78 VAL CA C 13 57.7 0.1 . 1 . . . A 78 VAL CA . 18596 1 872 . 1 1 78 78 VAL CB C 13 34.3 0.1 . 1 . . . A 78 VAL CB . 18596 1 873 . 1 1 78 78 VAL CG1 C 13 22.0 0.1 . 2 . . . A 78 VAL CG1 . 18596 1 874 . 1 1 78 78 VAL CG2 C 13 20.7 0.1 . 2 . . . A 78 VAL CG2 . 18596 1 875 . 1 1 78 78 VAL N N 15 118.9 0.1 . 1 . . . A 78 VAL N . 18596 1 876 . 1 1 79 79 PRO HA H 1 5.05 0.01 . 1 . . . A 79 PRO HA . 18596 1 877 . 1 1 79 79 PRO HB2 H 1 2.49 0.01 . 2 . . . A 79 PRO HB2 . 18596 1 878 . 1 1 79 79 PRO HB3 H 1 1.99 0.01 . 2 . . . A 79 PRO HB3 . 18596 1 879 . 1 1 79 79 PRO HG2 H 1 2.39 0.01 . 2 . . . A 79 PRO HG2 . 18596 1 880 . 1 1 79 79 PRO HG3 H 1 2.01 0.01 . 2 . . . A 79 PRO HG3 . 18596 1 881 . 1 1 79 79 PRO HD2 H 1 3.87 0.01 . 2 . . . A 79 PRO HD2 . 18596 1 882 . 1 1 79 79 PRO CA C 13 62.1 0.1 . 1 . . . A 79 PRO CA . 18596 1 883 . 1 1 79 79 PRO CB C 13 31.7 0.1 . 1 . . . A 79 PRO CB . 18596 1 884 . 1 1 79 79 PRO CG C 13 27.9 0.1 . 1 . . . A 79 PRO CG . 18596 1 885 . 1 1 79 79 PRO CD C 13 51.1 0.1 . 1 . . . A 79 PRO CD . 18596 1 886 . 1 1 80 80 LEU H H 1 8.89 0.01 . 1 . . . A 80 LEU H . 18596 1 887 . 1 1 80 80 LEU HA H 1 5.15 0.01 . 1 . . . A 80 LEU HA . 18596 1 888 . 1 1 80 80 LEU HB2 H 1 1.88 0.01 . 2 . . . A 80 LEU HB2 . 18596 1 889 . 1 1 80 80 LEU HB3 H 1 1.53 0.01 . 2 . . . A 80 LEU HB3 . 18596 1 890 . 1 1 80 80 LEU HG H 1 1.67 0.01 . 1 . . . A 80 LEU HG . 18596 1 891 . 1 1 80 80 LEU HD11 H 1 0.78 0.01 . 2 . . . A 80 LEU HD11 . 18596 1 892 . 1 1 80 80 LEU HD12 H 1 0.78 0.01 . 2 . . . A 80 LEU HD12 . 18596 1 893 . 1 1 80 80 LEU HD13 H 1 0.78 0.01 . 2 . . . A 80 LEU HD13 . 18596 1 894 . 1 1 80 80 LEU HD21 H 1 0.76 0.01 . 2 . . . A 80 LEU HD21 . 18596 1 895 . 1 1 80 80 LEU HD22 H 1 0.76 0.01 . 2 . . . A 80 LEU HD22 . 18596 1 896 . 1 1 80 80 LEU HD23 H 1 0.76 0.01 . 2 . . . A 80 LEU HD23 . 18596 1 897 . 1 1 80 80 LEU CA C 13 53.8 0.1 . 1 . . . A 80 LEU CA . 18596 1 898 . 1 1 80 80 LEU CB C 13 45.8 0.1 . 1 . . . A 80 LEU CB . 18596 1 899 . 1 1 80 80 LEU CG C 13 25.4 0.1 . 1 . . . A 80 LEU CG . 18596 1 900 . 1 1 80 80 LEU CD1 C 13 28.3 0.1 . 2 . . . A 80 LEU CD1 . 18596 1 901 . 1 1 80 80 LEU CD2 C 13 23.9 0.1 . 2 . . . A 80 LEU CD2 . 18596 1 902 . 1 1 80 80 LEU N N 15 116.1 0.1 . 1 . . . A 80 LEU N . 18596 1 903 . 1 1 81 81 LEU H H 1 9.42 0.01 . 1 . . . A 81 LEU H . 18596 1 904 . 1 1 81 81 LEU HA H 1 4.70 0.01 . 1 . . . A 81 LEU HA . 18596 1 905 . 1 1 81 81 LEU HB2 H 1 1.88 0.01 . 2 . . . A 81 LEU HB2 . 18596 1 906 . 1 1 81 81 LEU HB3 H 1 1.36 0.01 . 2 . . . A 81 LEU HB3 . 18596 1 907 . 1 1 81 81 LEU HG H 1 1.37 0.01 . 1 . . . A 81 LEU HG . 18596 1 908 . 1 1 81 81 LEU HD11 H 1 1.01 0.01 . 2 . . . A 81 LEU HD11 . 18596 1 909 . 1 1 81 81 LEU HD12 H 1 1.01 0.01 . 2 . . . A 81 LEU HD12 . 18596 1 910 . 1 1 81 81 LEU HD13 H 1 1.01 0.01 . 2 . . . A 81 LEU HD13 . 18596 1 911 . 1 1 81 81 LEU HD21 H 1 0.80 0.01 . 2 . . . A 81 LEU HD21 . 18596 1 912 . 1 1 81 81 LEU HD22 H 1 0.80 0.01 . 2 . . . A 81 LEU HD22 . 18596 1 913 . 1 1 81 81 LEU HD23 H 1 0.80 0.01 . 2 . . . A 81 LEU HD23 . 18596 1 914 . 1 1 81 81 LEU CA C 13 54.9 0.1 . 1 . . . A 81 LEU CA . 18596 1 915 . 1 1 81 81 LEU CB C 13 46.0 0.1 . 1 . . . A 81 LEU CB . 18596 1 916 . 1 1 81 81 LEU CG C 13 27.7 0.1 . 1 . . . A 81 LEU CG . 18596 1 917 . 1 1 81 81 LEU CD1 C 13 22.1 0.1 . 2 . . . A 81 LEU CD1 . 18596 1 918 . 1 1 81 81 LEU CD2 C 13 26.2 0.1 . 2 . . . A 81 LEU CD2 . 18596 1 919 . 1 1 81 81 LEU N N 15 123.8 0.1 . 1 . . . A 81 LEU N . 18596 1 920 . 1 1 82 82 HIS H H 1 8.27 0.01 . 1 . . . A 82 HIS H . 18596 1 921 . 1 1 82 82 HIS HA H 1 5.38 0.01 . 1 . . . A 82 HIS HA . 18596 1 922 . 1 1 82 82 HIS HB2 H 1 3.58 0.01 . 2 . . . A 82 HIS HB2 . 18596 1 923 . 1 1 82 82 HIS HB3 H 1 2.89 0.01 . 2 . . . A 82 HIS HB3 . 18596 1 924 . 1 1 82 82 HIS HD2 H 1 7.14 0.01 . 1 . . . A 82 HIS HD2 . 18596 1 925 . 1 1 82 82 HIS CA C 13 54.5 0.1 . 1 . . . A 82 HIS CA . 18596 1 926 . 1 1 82 82 HIS CB C 13 29.8 0.1 . 1 . . . A 82 HIS CB . 18596 1 927 . 1 1 82 82 HIS N N 15 127.1 0.1 . 1 . . . A 82 HIS N . 18596 1 928 . 1 1 83 83 CYS H H 1 8.50 0.01 . 1 . . . A 83 CYS H . 18596 1 929 . 1 1 83 83 CYS HA H 1 5.86 0.01 . 1 . . . A 83 CYS HA . 18596 1 930 . 1 1 83 83 CYS HB2 H 1 2.70 0.01 . 2 . . . A 83 CYS HB2 . 18596 1 931 . 1 1 83 83 CYS HB3 H 1 2.40 0.01 . 2 . . . A 83 CYS HB3 . 18596 1 932 . 1 1 83 83 CYS CA C 13 51.7 0.1 . 1 . . . A 83 CYS CA . 18596 1 933 . 1 1 83 83 CYS CB C 13 40.2 0.1 . 1 . . . A 83 CYS CB . 18596 1 934 . 1 1 83 83 CYS N N 15 124.5 0.1 . 1 . . . A 83 CYS N . 18596 1 935 . 1 1 84 84 ASP H H 1 8.40 0.01 . 1 . . . A 84 ASP H . 18596 1 936 . 1 1 84 84 ASP HA H 1 5.55 0.01 . 1 . . . A 84 ASP HA . 18596 1 937 . 1 1 84 84 ASP HB2 H 1 2.81 0.01 . 2 . . . A 84 ASP HB2 . 18596 1 938 . 1 1 84 84 ASP HB3 H 1 2.56 0.01 . 2 . . . A 84 ASP HB3 . 18596 1 939 . 1 1 84 84 ASP CA C 13 53.7 0.1 . 1 . . . A 84 ASP CA . 18596 1 940 . 1 1 84 84 ASP CB C 13 44.6 0.1 . 1 . . . A 84 ASP CB . 18596 1 941 . 1 1 84 84 ASP N N 15 121.1 0.1 . 1 . . . A 84 ASP N . 18596 1 942 . 1 1 85 85 LEU H H 1 8.85 0.01 . 1 . . . A 85 LEU H . 18596 1 943 . 1 1 85 85 LEU HA H 1 3.32 0.01 . 1 . . . A 85 LEU HA . 18596 1 944 . 1 1 85 85 LEU HB2 H 1 1.93 0.01 . 2 . . . A 85 LEU HB2 . 18596 1 945 . 1 1 85 85 LEU HB3 H 1 1.52 0.01 . 2 . . . A 85 LEU HB3 . 18596 1 946 . 1 1 85 85 LEU HG H 1 1.08 0.01 . 1 . . . A 85 LEU HG . 18596 1 947 . 1 1 85 85 LEU HD11 H 1 0.51 0.01 . 2 . . . A 85 LEU HD11 . 18596 1 948 . 1 1 85 85 LEU HD12 H 1 0.51 0.01 . 2 . . . A 85 LEU HD12 . 18596 1 949 . 1 1 85 85 LEU HD13 H 1 0.51 0.01 . 2 . . . A 85 LEU HD13 . 18596 1 950 . 1 1 85 85 LEU HD21 H 1 0.80 0.01 . 2 . . . A 85 LEU HD21 . 18596 1 951 . 1 1 85 85 LEU HD22 H 1 0.80 0.01 . 2 . . . A 85 LEU HD22 . 18596 1 952 . 1 1 85 85 LEU HD23 H 1 0.80 0.01 . 2 . . . A 85 LEU HD23 . 18596 1 953 . 1 1 85 85 LEU CA C 13 56.1 0.1 . 1 . . . A 85 LEU CA . 18596 1 954 . 1 1 85 85 LEU CB C 13 42.7 0.1 . 1 . . . A 85 LEU CB . 18596 1 955 . 1 1 85 85 LEU CG C 13 27.2 0.1 . 1 . . . A 85 LEU CG . 18596 1 956 . 1 1 85 85 LEU CD1 C 13 22.4 0.1 . 2 . . . A 85 LEU CD1 . 18596 1 957 . 1 1 85 85 LEU CD2 C 13 27.7 0.1 . 2 . . . A 85 LEU CD2 . 18596 1 958 . 1 1 85 85 LEU N N 15 127.6 0.1 . 1 . . . A 85 LEU N . 18596 1 959 . 1 1 86 86 ILE H H 1 8.84 0.01 . 1 . . . A 86 ILE H . 18596 1 960 . 1 1 86 86 ILE HA H 1 4.07 0.01 . 1 . . . A 86 ILE HA . 18596 1 961 . 1 1 86 86 ILE HB H 1 1.58 0.01 . 1 . . . A 86 ILE HB . 18596 1 962 . 1 1 86 86 ILE HG12 H 1 1.44 0.01 . 2 . . . A 86 ILE HG12 . 18596 1 963 . 1 1 86 86 ILE HG13 H 1 0.97 0.01 . 2 . . . A 86 ILE HG13 . 18596 1 964 . 1 1 86 86 ILE HG21 H 1 0.88 0.01 . 1 . . . A 86 ILE HG21 . 18596 1 965 . 1 1 86 86 ILE HG22 H 1 0.88 0.01 . 1 . . . A 86 ILE HG22 . 18596 1 966 . 1 1 86 86 ILE HG23 H 1 0.88 0.01 . 1 . . . A 86 ILE HG23 . 18596 1 967 . 1 1 86 86 ILE HD11 H 1 0.71 0.01 . 1 . . . A 86 ILE HD11 . 18596 1 968 . 1 1 86 86 ILE HD12 H 1 0.71 0.01 . 1 . . . A 86 ILE HD12 . 18596 1 969 . 1 1 86 86 ILE HD13 H 1 0.71 0.01 . 1 . . . A 86 ILE HD13 . 18596 1 970 . 1 1 86 86 ILE CA C 13 62.6 0.1 . 1 . . . A 86 ILE CA . 18596 1 971 . 1 1 86 86 ILE CB C 13 39.0 0.1 . 1 . . . A 86 ILE CB . 18596 1 972 . 1 1 86 86 ILE CG1 C 13 28.4 0.1 . 1 . . . A 86 ILE CG1 . 18596 1 973 . 1 1 86 86 ILE CG2 C 13 17.6 0.1 . 1 . . . A 86 ILE CG2 . 18596 1 974 . 1 1 86 86 ILE CD1 C 13 14.0 0.1 . 1 . . . A 86 ILE CD1 . 18596 1 975 . 1 1 86 86 ILE N N 15 126.2 0.1 . 1 . . . A 86 ILE N . 18596 1 976 . 1 1 87 87 ASN H H 1 8.49 0.01 . 1 . . . A 87 ASN H . 18596 1 977 . 1 1 87 87 ASN HA H 1 5.08 0.01 . 1 . . . A 87 ASN HA . 18596 1 978 . 1 1 87 87 ASN HB2 H 1 2.71 0.01 . 2 . . . A 87 ASN HB2 . 18596 1 979 . 1 1 87 87 ASN HB3 H 1 2.43 0.01 . 2 . . . A 87 ASN HB3 . 18596 1 980 . 1 1 87 87 ASN HD21 H 1 7.55 0.01 . 2 . . . A 87 ASN HD21 . 18596 1 981 . 1 1 87 87 ASN HD22 H 1 7.12 0.01 . 2 . . . A 87 ASN HD22 . 18596 1 982 . 1 1 87 87 ASN CA C 13 51.5 0.1 . 1 . . . A 87 ASN CA . 18596 1 983 . 1 1 87 87 ASN CB C 13 37.0 0.1 . 1 . . . A 87 ASN CB . 18596 1 984 . 1 1 87 87 ASN N N 15 116.4 0.1 . 1 . . . A 87 ASN N . 18596 1 985 . 1 1 87 87 ASN ND2 N 15 109.7 0.1 . 1 . . . A 87 ASN ND2 . 18596 1 986 . 1 1 88 88 PRO HA H 1 4.30 0.01 . 1 . . . A 88 PRO HA . 18596 1 987 . 1 1 88 88 PRO HB2 H 1 2.22 0.01 . 2 . . . A 88 PRO HB2 . 18596 1 988 . 1 1 88 88 PRO HB3 H 1 1.97 0.01 . 2 . . . A 88 PRO HB3 . 18596 1 989 . 1 1 88 88 PRO HG3 H 1 1.95 0.01 . 2 . . . A 88 PRO HG3 . 18596 1 990 . 1 1 88 88 PRO HD2 H 1 3.67 0.01 . 2 . . . A 88 PRO HD2 . 18596 1 991 . 1 1 88 88 PRO HD3 H 1 3.27 0.01 . 2 . . . A 88 PRO HD3 . 18596 1 992 . 1 1 88 88 PRO CA C 13 64.0 0.1 . 1 . . . A 88 PRO CA . 18596 1 993 . 1 1 88 88 PRO CB C 13 31.8 0.1 . 1 . . . A 88 PRO CB . 18596 1 994 . 1 1 88 88 PRO CG C 13 27.4 0.1 . 1 . . . A 88 PRO CG . 18596 1 995 . 1 1 88 88 PRO CD C 13 50.8 0.1 . 1 . . . A 88 PRO CD . 18596 1 996 . 1 1 89 89 GLY H H 1 8.62 0.01 . 1 . . . A 89 GLY H . 18596 1 997 . 1 1 89 89 GLY HA2 H 1 3.90 0.01 . 2 . . . A 89 GLY HA2 . 18596 1 998 . 1 1 89 89 GLY HA3 H 1 3.90 0.01 . 2 . . . A 89 GLY HA3 . 18596 1 999 . 1 1 89 89 GLY CA C 13 45.3 0.1 . 1 . . . A 89 GLY CA . 18596 1 1000 . 1 1 89 89 GLY N N 15 108.5 0.1 . 1 . . . A 89 GLY N . 18596 1 1001 . 1 1 90 90 ALA H H 1 7.74 0.01 . 1 . . . A 90 ALA H . 18596 1 1002 . 1 1 90 90 ALA HA H 1 4.20 0.01 . 1 . . . A 90 ALA HA . 18596 1 1003 . 1 1 90 90 ALA HB1 H 1 1.41 0.01 . 1 . . . A 90 ALA HB1 . 18596 1 1004 . 1 1 90 90 ALA HB2 H 1 1.41 0.01 . 1 . . . A 90 ALA HB2 . 18596 1 1005 . 1 1 90 90 ALA HB3 H 1 1.41 0.01 . 1 . . . A 90 ALA HB3 . 18596 1 1006 . 1 1 90 90 ALA CA C 13 53.1 0.1 . 1 . . . A 90 ALA CA . 18596 1 1007 . 1 1 90 90 ALA CB C 13 19.0 0.1 . 1 . . . A 90 ALA CB . 18596 1 1008 . 1 1 90 90 ALA N N 15 124.0 0.1 . 1 . . . A 90 ALA N . 18596 1 1009 . 1 1 91 91 GLN H H 1 8.61 0.01 . 1 . . . A 91 GLN H . 18596 1 1010 . 1 1 91 91 GLN HA H 1 4.21 0.01 . 1 . . . A 91 GLN HA . 18596 1 1011 . 1 1 91 91 GLN HB2 H 1 2.20 0.01 . 2 . . . A 91 GLN HB2 . 18596 1 1012 . 1 1 91 91 GLN HB3 H 1 2.01 0.01 . 2 . . . A 91 GLN HB3 . 18596 1 1013 . 1 1 91 91 GLN HG2 H 1 2.46 0.01 . 2 . . . A 91 GLN HG2 . 18596 1 1014 . 1 1 91 91 GLN HG3 H 1 2.41 0.01 . 2 . . . A 91 GLN HG3 . 18596 1 1015 . 1 1 91 91 GLN HE21 H 1 7.51 0.01 . 2 . . . A 91 GLN HE21 . 18596 1 1016 . 1 1 91 91 GLN HE22 H 1 6.88 0.01 . 2 . . . A 91 GLN HE22 . 18596 1 1017 . 1 1 91 91 GLN CA C 13 56.9 0.1 . 1 . . . A 91 GLN CA . 18596 1 1018 . 1 1 91 91 GLN CB C 13 29.5 0.1 . 1 . . . A 91 GLN CB . 18596 1 1019 . 1 1 91 91 GLN CG C 13 34.0 0.1 . 1 . . . A 91 GLN CG . 18596 1 1020 . 1 1 91 91 GLN N N 15 120.8 0.1 . 1 . . . A 91 GLN N . 18596 1 1021 . 1 1 91 91 GLN NE2 N 15 112.5 0.1 . 1 . . . A 91 GLN NE2 . 18596 1 1022 . 1 1 92 92 ASN H H 1 7.82 0.01 . 1 . . . A 92 ASN H . 18596 1 1023 . 1 1 92 92 ASN HA H 1 4.91 0.01 . 1 . . . A 92 ASN HA . 18596 1 1024 . 1 1 92 92 ASN HB2 H 1 2.89 0.01 . 2 . . . A 92 ASN HB2 . 18596 1 1025 . 1 1 92 92 ASN HB3 H 1 2.79 0.01 . 2 . . . A 92 ASN HB3 . 18596 1 1026 . 1 1 92 92 ASN HD21 H 1 7.66 0.01 . 2 . . . A 92 ASN HD21 . 18596 1 1027 . 1 1 92 92 ASN HD22 H 1 7.00 0.01 . 2 . . . A 92 ASN HD22 . 18596 1 1028 . 1 1 92 92 ASN CA C 13 52.2 0.1 . 1 . . . A 92 ASN CA . 18596 1 1029 . 1 1 92 92 ASN CB C 13 40.1 0.1 . 1 . . . A 92 ASN CB . 18596 1 1030 . 1 1 92 92 ASN N N 15 116.4 0.1 . 1 . . . A 92 ASN N . 18596 1 1031 . 1 1 92 92 ASN ND2 N 15 113.5 0.1 . 1 . . . A 92 ASN ND2 . 18596 1 1032 . 1 1 93 93 ILE H H 1 8.56 0.01 . 1 . . . A 93 ILE H . 18596 1 1033 . 1 1 93 93 ILE HA H 1 4.20 0.01 . 1 . . . A 93 ILE HA . 18596 1 1034 . 1 1 93 93 ILE HB H 1 1.89 0.01 . 1 . . . A 93 ILE HB . 18596 1 1035 . 1 1 93 93 ILE HG12 H 1 1.47 0.01 . 2 . . . A 93 ILE HG12 . 18596 1 1036 . 1 1 93 93 ILE HG13 H 1 1.31 0.01 . 2 . . . A 93 ILE HG13 . 18596 1 1037 . 1 1 93 93 ILE HG21 H 1 0.89 0.01 . 1 . . . A 93 ILE HG21 . 18596 1 1038 . 1 1 93 93 ILE HG22 H 1 0.89 0.01 . 1 . . . A 93 ILE HG22 . 18596 1 1039 . 1 1 93 93 ILE HG23 H 1 0.89 0.01 . 1 . . . A 93 ILE HG23 . 18596 1 1040 . 1 1 93 93 ILE HD11 H 1 0.74 0.01 . 1 . . . A 93 ILE HD11 . 18596 1 1041 . 1 1 93 93 ILE HD12 H 1 0.74 0.01 . 1 . . . A 93 ILE HD12 . 18596 1 1042 . 1 1 93 93 ILE HD13 H 1 0.74 0.01 . 1 . . . A 93 ILE HD13 . 18596 1 1043 . 1 1 93 93 ILE CA C 13 63.2 0.1 . 1 . . . A 93 ILE CA . 18596 1 1044 . 1 1 93 93 ILE CB C 13 38.7 0.1 . 1 . . . A 93 ILE CB . 18596 1 1045 . 1 1 93 93 ILE CG1 C 13 27.2 0.1 . 1 . . . A 93 ILE CG1 . 18596 1 1046 . 1 1 93 93 ILE CG2 C 13 18.6 0.1 . 1 . . . A 93 ILE CG2 . 18596 1 1047 . 1 1 93 93 ILE CD1 C 13 14.1 0.1 . 1 . . . A 93 ILE CD1 . 18596 1 1048 . 1 1 93 93 ILE N N 15 120.9 0.1 . 1 . . . A 93 ILE N . 18596 1 1049 . 1 1 94 94 SER H H 1 8.50 0.01 . 1 . . . A 94 SER H . 18596 1 1050 . 1 1 94 94 SER HA H 1 4.25 0.01 . 1 . . . A 94 SER HA . 18596 1 1051 . 1 1 94 94 SER HB2 H 1 3.89 0.01 . 2 . . . A 94 SER HB2 . 18596 1 1052 . 1 1 94 94 SER CA C 13 60.4 0.1 . 1 . . . A 94 SER CA . 18596 1 1053 . 1 1 94 94 SER CB C 13 63.0 0.1 . 1 . . . A 94 SER CB . 18596 1 1054 . 1 1 94 94 SER N N 15 116.3 0.1 . 1 . . . A 94 SER N . 18596 1 1055 . 1 1 95 95 ASN H H 1 8.21 0.01 . 1 . . . A 95 ASN H . 18596 1 1056 . 1 1 95 95 ASN HA H 1 4.89 0.01 . 1 . . . A 95 ASN HA . 18596 1 1057 . 1 1 95 95 ASN HB2 H 1 3.03 0.01 . 2 . . . A 95 ASN HB2 . 18596 1 1058 . 1 1 95 95 ASN HB3 H 1 2.77 0.01 . 2 . . . A 95 ASN HB3 . 18596 1 1059 . 1 1 95 95 ASN HD21 H 1 7.67 0.01 . 2 . . . A 95 ASN HD21 . 18596 1 1060 . 1 1 95 95 ASN HD22 H 1 7.02 0.01 . 2 . . . A 95 ASN HD22 . 18596 1 1061 . 1 1 95 95 ASN CA C 13 52.8 0.1 . 1 . . . A 95 ASN CA . 18596 1 1062 . 1 1 95 95 ASN CB C 13 39.5 0.1 . 1 . . . A 95 ASN CB . 18596 1 1063 . 1 1 95 95 ASN N N 15 118.1 0.1 . 1 . . . A 95 ASN N . 18596 1 1064 . 1 1 95 95 ASN ND2 N 15 111.6 0.1 . 1 . . . A 95 ASN ND2 . 18596 1 1065 . 1 1 96 96 CYS H H 1 7.59 0.01 . 1 . . . A 96 CYS H . 18596 1 1066 . 1 1 96 96 CYS HA H 1 4.08 0.01 . 1 . . . A 96 CYS HA . 18596 1 1067 . 1 1 96 96 CYS HB2 H 1 3.18 0.01 . 2 . . . A 96 CYS HB2 . 18596 1 1068 . 1 1 96 96 CYS HB3 H 1 3.13 0.01 . 2 . . . A 96 CYS HB3 . 18596 1 1069 . 1 1 96 96 CYS CA C 13 56.1 0.1 . 1 . . . A 96 CYS CA . 18596 1 1070 . 1 1 96 96 CYS CB C 13 42.4 0.1 . 1 . . . A 96 CYS CB . 18596 1 1071 . 1 1 96 96 CYS N N 15 119.6 0.1 . 1 . . . A 96 CYS N . 18596 1 1072 . 1 1 97 97 ARG H H 1 9.80 0.01 . 1 . . . A 97 ARG H . 18596 1 1073 . 1 1 97 97 ARG HA H 1 4.78 0.01 . 1 . . . A 97 ARG HA . 18596 1 1074 . 1 1 97 97 ARG HB2 H 1 1.73 0.01 . 2 . . . A 97 ARG HB2 . 18596 1 1075 . 1 1 97 97 ARG HB3 H 1 1.52 0.01 . 2 . . . A 97 ARG HB3 . 18596 1 1076 . 1 1 97 97 ARG HG2 H 1 1.68 0.01 . 2 . . . A 97 ARG HG2 . 18596 1 1077 . 1 1 97 97 ARG HG3 H 1 1.54 0.01 . 2 . . . A 97 ARG HG3 . 18596 1 1078 . 1 1 97 97 ARG HD2 H 1 3.26 0.01 . 2 . . . A 97 ARG HD2 . 18596 1 1079 . 1 1 97 97 ARG HD3 H 1 3.22 0.01 . 2 . . . A 97 ARG HD3 . 18596 1 1080 . 1 1 97 97 ARG HE H 1 7.18 0.01 . 1 . . . A 97 ARG HE . 18596 1 1081 . 1 1 97 97 ARG CA C 13 55.3 0.1 . 1 . . . A 97 ARG CA . 18596 1 1082 . 1 1 97 97 ARG CB C 13 33.0 0.1 . 1 . . . A 97 ARG CB . 18596 1 1083 . 1 1 97 97 ARG CG C 13 27.8 0.1 . 1 . . . A 97 ARG CG . 18596 1 1084 . 1 1 97 97 ARG CD C 13 43.0 0.1 . 1 . . . A 97 ARG CD . 18596 1 1085 . 1 1 97 97 ARG N N 15 128.3 0.1 . 1 . . . A 97 ARG N . 18596 1 1086 . 1 1 97 97 ARG NE N 15 84.2 0.1 . 1 . . . A 97 ARG NE . 18596 1 1087 . 1 1 98 98 TYR H H 1 8.40 0.01 . 1 . . . A 98 TYR H . 18596 1 1088 . 1 1 98 98 TYR HA H 1 5.20 0.01 . 1 . . . A 98 TYR HA . 18596 1 1089 . 1 1 98 98 TYR HB2 H 1 2.61 0.01 . 2 . . . A 98 TYR HB2 . 18596 1 1090 . 1 1 98 98 TYR HB3 H 1 2.31 0.01 . 2 . . . A 98 TYR HB3 . 18596 1 1091 . 1 1 98 98 TYR HD1 H 1 6.52 0.01 . 3 . . . A 98 TYR HD1 . 18596 1 1092 . 1 1 98 98 TYR HD2 H 1 6.88 0.01 . 3 . . . A 98 TYR HD2 . 18596 1 1093 . 1 1 98 98 TYR HE1 H 1 6.69 0.01 . 3 . . . A 98 TYR HE1 . 18596 1 1094 . 1 1 98 98 TYR HE2 H 1 6.48 0.01 . 3 . . . A 98 TYR HE2 . 18596 1 1095 . 1 1 98 98 TYR HH H 1 11.00 0.01 . 1 . . . A 98 TYR HH . 18596 1 1096 . 1 1 98 98 TYR CA C 13 56.5 0.1 . 1 . . . A 98 TYR CA . 18596 1 1097 . 1 1 98 98 TYR CB C 13 44.8 0.1 . 1 . . . A 98 TYR CB . 18596 1 1098 . 1 1 98 98 TYR CD1 C 13 132.5 0.1 . 3 . . . A 98 TYR CD1 . 18596 1 1099 . 1 1 98 98 TYR CE1 C 13 118.1 0.1 . 3 . . . A 98 TYR CE1 . 18596 1 1100 . 1 1 98 98 TYR N N 15 118.2 0.1 . 1 . . . A 98 TYR N . 18596 1 1101 . 1 1 99 99 ALA H H 1 9.51 0.01 . 1 . . . A 99 ALA H . 18596 1 1102 . 1 1 99 99 ALA HA H 1 4.78 0.01 . 1 . . . A 99 ALA HA . 18596 1 1103 . 1 1 99 99 ALA HB1 H 1 1.49 0.01 . 1 . . . A 99 ALA HB1 . 18596 1 1104 . 1 1 99 99 ALA HB2 H 1 1.49 0.01 . 1 . . . A 99 ALA HB2 . 18596 1 1105 . 1 1 99 99 ALA HB3 H 1 1.49 0.01 . 1 . . . A 99 ALA HB3 . 18596 1 1106 . 1 1 99 99 ALA CA C 13 51.0 0.1 . 1 . . . A 99 ALA CA . 18596 1 1107 . 1 1 99 99 ALA CB C 13 20.5 0.1 . 1 . . . A 99 ALA CB . 18596 1 1108 . 1 1 99 99 ALA N N 15 126.0 0.1 . 1 . . . A 99 ALA N . 18596 1 1109 . 1 1 100 100 ASP H H 1 8.42 0.01 . 1 . . . A 100 ASP H . 18596 1 1110 . 1 1 100 100 ASP HA H 1 5.27 0.01 . 1 . . . A 100 ASP HA . 18596 1 1111 . 1 1 100 100 ASP HB2 H 1 2.73 0.01 . 2 . . . A 100 ASP HB2 . 18596 1 1112 . 1 1 100 100 ASP HB3 H 1 2.39 0.01 . 2 . . . A 100 ASP HB3 . 18596 1 1113 . 1 1 100 100 ASP CA C 13 55.1 0.1 . 1 . . . A 100 ASP CA . 18596 1 1114 . 1 1 100 100 ASP CB C 13 43.8 0.1 . 1 . . . A 100 ASP CB . 18596 1 1115 . 1 1 100 100 ASP N N 15 121.1 0.1 . 1 . . . A 100 ASP N . 18596 1 1116 . 1 1 101 101 ARG H H 1 9.19 0.01 . 1 . . . A 101 ARG H . 18596 1 1117 . 1 1 101 101 ARG HA H 1 5.12 0.01 . 1 . . . A 101 ARG HA . 18596 1 1118 . 1 1 101 101 ARG HB2 H 1 1.98 0.01 . 2 . . . A 101 ARG HB2 . 18596 1 1119 . 1 1 101 101 ARG HB3 H 1 1.91 0.01 . 2 . . . A 101 ARG HB3 . 18596 1 1120 . 1 1 101 101 ARG HG2 H 1 1.77 0.01 . 2 . . . A 101 ARG HG2 . 18596 1 1121 . 1 1 101 101 ARG HG3 H 1 1.62 0.01 . 2 . . . A 101 ARG HG3 . 18596 1 1122 . 1 1 101 101 ARG HD2 H 1 3.28 0.01 . 2 . . . A 101 ARG HD2 . 18596 1 1123 . 1 1 101 101 ARG HD3 H 1 3.21 0.01 . 2 . . . A 101 ARG HD3 . 18596 1 1124 . 1 1 101 101 ARG HE H 1 7.53 0.01 . 1 . . . A 101 ARG HE . 18596 1 1125 . 1 1 101 101 ARG CA C 13 53.3 0.1 . 1 . . . A 101 ARG CA . 18596 1 1126 . 1 1 101 101 ARG CB C 13 31.6 0.1 . 1 . . . A 101 ARG CB . 18596 1 1127 . 1 1 101 101 ARG CG C 13 27.1 0.1 . 1 . . . A 101 ARG CG . 18596 1 1128 . 1 1 101 101 ARG CD C 13 43.3 0.1 . 1 . . . A 101 ARG CD . 18596 1 1129 . 1 1 101 101 ARG N N 15 122.2 0.1 . 1 . . . A 101 ARG N . 18596 1 1130 . 1 1 101 101 ARG NE N 15 85.6 0.1 . 1 . . . A 101 ARG NE . 18596 1 1131 . 1 1 102 102 PRO HA H 1 5.15 0.01 . 1 . . . A 102 PRO HA . 18596 1 1132 . 1 1 102 102 PRO HB2 H 1 2.50 0.01 . 2 . . . A 102 PRO HB2 . 18596 1 1133 . 1 1 102 102 PRO HB3 H 1 2.18 0.01 . 2 . . . A 102 PRO HB3 . 18596 1 1134 . 1 1 102 102 PRO HG2 H 1 2.12 0.01 . 2 . . . A 102 PRO HG2 . 18596 1 1135 . 1 1 102 102 PRO HD2 H 1 3.95 0.01 . 2 . . . A 102 PRO HD2 . 18596 1 1136 . 1 1 102 102 PRO HD3 H 1 3.45 0.01 . 2 . . . A 102 PRO HD3 . 18596 1 1137 . 1 1 102 102 PRO CA C 13 62.7 0.1 . 1 . . . A 102 PRO CA . 18596 1 1138 . 1 1 102 102 PRO CB C 13 32.9 0.1 . 1 . . . A 102 PRO CB . 18596 1 1139 . 1 1 102 102 PRO CG C 13 27.1 0.1 . 1 . . . A 102 PRO CG . 18596 1 1140 . 1 1 102 102 PRO CD C 13 50.8 0.1 . 1 . . . A 102 PRO CD . 18596 1 1141 . 1 1 103 103 GLY H H 1 8.11 0.01 . 1 . . . A 103 GLY H . 18596 1 1142 . 1 1 103 103 GLY HA2 H 1 4.39 0.01 . 2 . . . A 103 GLY HA2 . 18596 1 1143 . 1 1 103 103 GLY HA3 H 1 3.91 0.01 . 2 . . . A 103 GLY HA3 . 18596 1 1144 . 1 1 103 103 GLY CA C 13 45.7 0.1 . 1 . . . A 103 GLY CA . 18596 1 1145 . 1 1 103 103 GLY N N 15 105.9 0.1 . 1 . . . A 103 GLY N . 18596 1 1146 . 1 1 104 104 ARG H H 1 8.69 0.01 . 1 . . . A 104 ARG H . 18596 1 1147 . 1 1 104 104 ARG HA H 1 5.12 0.01 . 1 . . . A 104 ARG HA . 18596 1 1148 . 1 1 104 104 ARG HB2 H 1 1.64 0.01 . 2 . . . A 104 ARG HB2 . 18596 1 1149 . 1 1 104 104 ARG HB3 H 1 1.59 0.01 . 2 . . . A 104 ARG HB3 . 18596 1 1150 . 1 1 104 104 ARG HG2 H 1 1.20 0.01 . 2 . . . A 104 ARG HG2 . 18596 1 1151 . 1 1 104 104 ARG HG3 H 1 1.06 0.01 . 2 . . . A 104 ARG HG3 . 18596 1 1152 . 1 1 104 104 ARG HD2 H 1 3.11 0.01 . 2 . . . A 104 ARG HD2 . 18596 1 1153 . 1 1 104 104 ARG HE H 1 7.29 0.01 . 1 . . . A 104 ARG HE . 18596 1 1154 . 1 1 104 104 ARG CA C 13 56.5 0.1 . 1 . . . A 104 ARG CA . 18596 1 1155 . 1 1 104 104 ARG CB C 13 31.8 0.1 . 1 . . . A 104 ARG CB . 18596 1 1156 . 1 1 104 104 ARG CG C 13 28.1 0.1 . 1 . . . A 104 ARG CG . 18596 1 1157 . 1 1 104 104 ARG CD C 13 43.3 0.1 . 1 . . . A 104 ARG CD . 18596 1 1158 . 1 1 104 104 ARG N N 15 123.2 0.1 . 1 . . . A 104 ARG N . 18596 1 1159 . 1 1 105 105 ARG H H 1 8.16 0.01 . 1 . . . A 105 ARG H . 18596 1 1160 . 1 1 105 105 ARG HA H 1 4.92 0.01 . 1 . . . A 105 ARG HA . 18596 1 1161 . 1 1 105 105 ARG HB2 H 1 2.43 0.01 . 2 . . . A 105 ARG HB2 . 18596 1 1162 . 1 1 105 105 ARG HB3 H 1 1.46 0.01 . 2 . . . A 105 ARG HB3 . 18596 1 1163 . 1 1 105 105 ARG HG2 H 1 1.73 0.01 . 2 . . . A 105 ARG HG2 . 18596 1 1164 . 1 1 105 105 ARG HG3 H 1 1.52 0.01 . 2 . . . A 105 ARG HG3 . 18596 1 1165 . 1 1 105 105 ARG HD2 H 1 3.12 0.01 . 2 . . . A 105 ARG HD2 . 18596 1 1166 . 1 1 105 105 ARG HD3 H 1 2.97 0.01 . 2 . . . A 105 ARG HD3 . 18596 1 1167 . 1 1 105 105 ARG HE H 1 7.29 0.01 . 1 . . . A 105 ARG HE . 18596 1 1168 . 1 1 105 105 ARG CA C 13 55.1 0.1 . 1 . . . A 105 ARG CA . 18596 1 1169 . 1 1 105 105 ARG CB C 13 37.2 0.1 . 1 . . . A 105 ARG CB . 18596 1 1170 . 1 1 105 105 ARG CG C 13 28.2 0.1 . 1 . . . A 105 ARG CG . 18596 1 1171 . 1 1 105 105 ARG CD C 13 44.2 0.1 . 1 . . . A 105 ARG CD . 18596 1 1172 . 1 1 105 105 ARG N N 15 121.9 0.1 . 1 . . . A 105 ARG N . 18596 1 1173 . 1 1 106 106 PHE H H 1 8.82 0.01 . 1 . . . A 106 PHE H . 18596 1 1174 . 1 1 106 106 PHE HA H 1 4.43 0.01 . 1 . . . A 106 PHE HA . 18596 1 1175 . 1 1 106 106 PHE HB2 H 1 2.93 0.01 . 2 . . . A 106 PHE HB2 . 18596 1 1176 . 1 1 106 106 PHE HB3 H 1 2.86 0.01 . 2 . . . A 106 PHE HB3 . 18596 1 1177 . 1 1 106 106 PHE HD1 H 1 7.13 0.01 . 1 . . . A 106 PHE HD1 . 18596 1 1178 . 1 1 106 106 PHE HD2 H 1 7.13 0.01 . 1 . . . A 106 PHE HD2 . 18596 1 1179 . 1 1 106 106 PHE HE1 H 1 7.27 0.01 . 1 . . . A 106 PHE HE1 . 18596 1 1180 . 1 1 106 106 PHE HE2 H 1 7.27 0.01 . 1 . . . A 106 PHE HE2 . 18596 1 1181 . 1 1 106 106 PHE CA C 13 58.9 0.1 . 1 . . . A 106 PHE CA . 18596 1 1182 . 1 1 106 106 PHE CB C 13 39.5 0.1 . 1 . . . A 106 PHE CB . 18596 1 1183 . 1 1 106 106 PHE N N 15 119.5 0.1 . 1 . . . A 106 PHE N . 18596 1 1184 . 1 1 107 107 TYR H H 1 8.39 0.01 . 1 . . . A 107 TYR H . 18596 1 1185 . 1 1 107 107 TYR HA H 1 5.48 0.01 . 1 . . . A 107 TYR HA . 18596 1 1186 . 1 1 107 107 TYR HB2 H 1 2.94 0.01 . 2 . . . A 107 TYR HB2 . 18596 1 1187 . 1 1 107 107 TYR HB3 H 1 2.67 0.01 . 2 . . . A 107 TYR HB3 . 18596 1 1188 . 1 1 107 107 TYR HD1 H 1 6.94 0.01 . 1 . . . A 107 TYR HD1 . 18596 1 1189 . 1 1 107 107 TYR HD2 H 1 6.94 0.01 . 1 . . . A 107 TYR HD2 . 18596 1 1190 . 1 1 107 107 TYR HE1 H 1 6.78 0.01 . 1 . . . A 107 TYR HE1 . 18596 1 1191 . 1 1 107 107 TYR HE2 H 1 6.78 0.01 . 1 . . . A 107 TYR HE2 . 18596 1 1192 . 1 1 107 107 TYR CA C 13 55.3 0.1 . 1 . . . A 107 TYR CA . 18596 1 1193 . 1 1 107 107 TYR CB C 13 42.3 0.1 . 1 . . . A 107 TYR CB . 18596 1 1194 . 1 1 107 107 TYR CD1 C 13 133.9 0.1 . 1 . . . A 107 TYR CD1 . 18596 1 1195 . 1 1 107 107 TYR CD2 C 13 133.9 0.1 . 1 . . . A 107 TYR CD2 . 18596 1 1196 . 1 1 107 107 TYR CE1 C 13 117.8 0.1 . 1 . . . A 107 TYR CE1 . 18596 1 1197 . 1 1 107 107 TYR CE2 C 13 117.8 0.1 . 1 . . . A 107 TYR CE2 . 18596 1 1198 . 1 1 107 107 TYR N N 15 114.9 0.1 . 1 . . . A 107 TYR N . 18596 1 1199 . 1 1 108 108 VAL H H 1 8.48 0.01 . 1 . . . A 108 VAL H . 18596 1 1200 . 1 1 108 108 VAL HA H 1 5.19 0.01 . 1 . . . A 108 VAL HA . 18596 1 1201 . 1 1 108 108 VAL HB H 1 2.02 0.01 . 1 . . . A 108 VAL HB . 18596 1 1202 . 1 1 108 108 VAL HG11 H 1 0.82 0.01 . 2 . . . A 108 VAL HG11 . 18596 1 1203 . 1 1 108 108 VAL HG12 H 1 0.82 0.01 . 2 . . . A 108 VAL HG12 . 18596 1 1204 . 1 1 108 108 VAL HG13 H 1 0.82 0.01 . 2 . . . A 108 VAL HG13 . 18596 1 1205 . 1 1 108 108 VAL HG21 H 1 0.73 0.01 . 2 . . . A 108 VAL HG21 . 18596 1 1206 . 1 1 108 108 VAL HG22 H 1 0.73 0.01 . 2 . . . A 108 VAL HG22 . 18596 1 1207 . 1 1 108 108 VAL HG23 H 1 0.73 0.01 . 2 . . . A 108 VAL HG23 . 18596 1 1208 . 1 1 108 108 VAL CA C 13 60.6 0.1 . 1 . . . A 108 VAL CA . 18596 1 1209 . 1 1 108 108 VAL CB C 13 33.7 0.1 . 1 . . . A 108 VAL CB . 18596 1 1210 . 1 1 108 108 VAL CG1 C 13 22.7 0.1 . 2 . . . A 108 VAL CG1 . 18596 1 1211 . 1 1 108 108 VAL CG2 C 13 20.8 0.1 . 2 . . . A 108 VAL CG2 . 18596 1 1212 . 1 1 108 108 VAL N N 15 118.7 0.1 . 1 . . . A 108 VAL N . 18596 1 1213 . 1 1 109 109 VAL H H 1 8.94 0.01 . 1 . . . A 109 VAL H . 18596 1 1214 . 1 1 109 109 VAL HA H 1 5.29 0.01 . 1 . . . A 109 VAL HA . 18596 1 1215 . 1 1 109 109 VAL HB H 1 1.96 0.01 . 1 . . . A 109 VAL HB . 18596 1 1216 . 1 1 109 109 VAL HG11 H 1 1.02 0.01 . 2 . . . A 109 VAL HG11 . 18596 1 1217 . 1 1 109 109 VAL HG12 H 1 1.02 0.01 . 2 . . . A 109 VAL HG12 . 18596 1 1218 . 1 1 109 109 VAL HG13 H 1 1.02 0.01 . 2 . . . A 109 VAL HG13 . 18596 1 1219 . 1 1 109 109 VAL HG21 H 1 0.86 0.01 . 2 . . . A 109 VAL HG21 . 18596 1 1220 . 1 1 109 109 VAL HG22 H 1 0.86 0.01 . 2 . . . A 109 VAL HG22 . 18596 1 1221 . 1 1 109 109 VAL HG23 H 1 0.86 0.01 . 2 . . . A 109 VAL HG23 . 18596 1 1222 . 1 1 109 109 VAL CA C 13 57.8 0.1 . 1 . . . A 109 VAL CA . 18596 1 1223 . 1 1 109 109 VAL CB C 13 34.9 0.1 . 1 . . . A 109 VAL CB . 18596 1 1224 . 1 1 109 109 VAL CG1 C 13 22.6 0.1 . 2 . . . A 109 VAL CG1 . 18596 1 1225 . 1 1 109 109 VAL CG2 C 13 18.9 0.1 . 2 . . . A 109 VAL CG2 . 18596 1 1226 . 1 1 109 109 VAL N N 15 119.5 0.1 . 1 . . . A 109 VAL N . 18596 1 1227 . 1 1 110 110 ALA H H 1 8.86 0.01 . 1 . . . A 110 ALA H . 18596 1 1228 . 1 1 110 110 ALA HA H 1 5.23 0.01 . 1 . . . A 110 ALA HA . 18596 1 1229 . 1 1 110 110 ALA HB1 H 1 1.48 0.01 . 1 . . . A 110 ALA HB1 . 18596 1 1230 . 1 1 110 110 ALA HB2 H 1 1.48 0.01 . 1 . . . A 110 ALA HB2 . 18596 1 1231 . 1 1 110 110 ALA HB3 H 1 1.48 0.01 . 1 . . . A 110 ALA HB3 . 18596 1 1232 . 1 1 110 110 ALA CA C 13 51.0 0.1 . 1 . . . A 110 ALA CA . 18596 1 1233 . 1 1 110 110 ALA CB C 13 20.6 0.1 . 1 . . . A 110 ALA CB . 18596 1 1234 . 1 1 110 110 ALA N N 15 125.7 0.1 . 1 . . . A 110 ALA N . 18596 1 1235 . 1 1 111 111 CYS H H 1 8.45 0.01 . 1 . . . A 111 CYS H . 18596 1 1236 . 1 1 111 111 CYS HA H 1 5.81 0.01 . 1 . . . A 111 CYS HA . 18596 1 1237 . 1 1 111 111 CYS HB2 H 1 3.33 0.01 . 2 . . . A 111 CYS HB2 . 18596 1 1238 . 1 1 111 111 CYS HB3 H 1 2.55 0.01 . 2 . . . A 111 CYS HB3 . 18596 1 1239 . 1 1 111 111 CYS CA C 13 55.0 0.1 . 1 . . . A 111 CYS CA . 18596 1 1240 . 1 1 111 111 CYS CB C 13 48.2 0.1 . 1 . . . A 111 CYS CB . 18596 1 1241 . 1 1 111 111 CYS N N 15 118.0 0.1 . 1 . . . A 111 CYS N . 18596 1 1242 . 1 1 112 112 ASP H H 1 9.14 0.01 . 1 . . . A 112 ASP H . 18596 1 1243 . 1 1 112 112 ASP HA H 1 5.13 0.01 . 1 . . . A 112 ASP HA . 18596 1 1244 . 1 1 112 112 ASP HB2 H 1 2.81 0.01 . 2 . . . A 112 ASP HB2 . 18596 1 1245 . 1 1 112 112 ASP HB3 H 1 2.49 0.01 . 2 . . . A 112 ASP HB3 . 18596 1 1246 . 1 1 112 112 ASP CA C 13 52.0 0.1 . 1 . . . A 112 ASP CA . 18596 1 1247 . 1 1 112 112 ASP CB C 13 45.2 0.1 . 1 . . . A 112 ASP CB . 18596 1 1248 . 1 1 112 112 ASP N N 15 121.5 0.1 . 1 . . . A 112 ASP N . 18596 1 1249 . 1 1 113 113 ASN H H 1 8.93 0.01 . 1 . . . A 113 ASN H . 18596 1 1250 . 1 1 113 113 ASN HA H 1 5.02 0.01 . 1 . . . A 113 ASN HA . 18596 1 1251 . 1 1 113 113 ASN HB2 H 1 2.99 0.01 . 2 . . . A 113 ASN HB2 . 18596 1 1252 . 1 1 113 113 ASN HB3 H 1 2.68 0.01 . 2 . . . A 113 ASN HB3 . 18596 1 1253 . 1 1 113 113 ASN HD21 H 1 7.75 0.01 . 2 . . . A 113 ASN HD21 . 18596 1 1254 . 1 1 113 113 ASN HD22 H 1 6.99 0.01 . 2 . . . A 113 ASN HD22 . 18596 1 1255 . 1 1 113 113 ASN CA C 13 54.1 0.1 . 1 . . . A 113 ASN CA . 18596 1 1256 . 1 1 113 113 ASN CB C 13 38.8 0.1 . 1 . . . A 113 ASN CB . 18596 1 1257 . 1 1 113 113 ASN N N 15 118.5 0.1 . 1 . . . A 113 ASN N . 18596 1 1258 . 1 1 113 113 ASN ND2 N 15 113.0 0.1 . 1 . . . A 113 ASN ND2 . 18596 1 1259 . 1 1 114 114 ARG H H 1 8.23 0.01 . 1 . . . A 114 ARG H . 18596 1 1260 . 1 1 114 114 ARG HA H 1 4.21 0.01 . 1 . . . A 114 ARG HA . 18596 1 1261 . 1 1 114 114 ARG HB2 H 1 2.19 0.01 . 2 . . . A 114 ARG HB2 . 18596 1 1262 . 1 1 114 114 ARG HB3 H 1 2.12 0.01 . 2 . . . A 114 ARG HB3 . 18596 1 1263 . 1 1 114 114 ARG HG2 H 1 1.80 0.01 . 2 . . . A 114 ARG HG2 . 18596 1 1264 . 1 1 114 114 ARG HG3 H 1 1.32 0.01 . 2 . . . A 114 ARG HG3 . 18596 1 1265 . 1 1 114 114 ARG HD2 H 1 3.27 0.01 . 2 . . . A 114 ARG HD2 . 18596 1 1266 . 1 1 114 114 ARG HD3 H 1 2.92 0.01 . 2 . . . A 114 ARG HD3 . 18596 1 1267 . 1 1 114 114 ARG HE H 1 7.08 0.01 . 1 . . . A 114 ARG HE . 18596 1 1268 . 1 1 114 114 ARG CA C 13 56.2 0.1 . 1 . . . A 114 ARG CA . 18596 1 1269 . 1 1 114 114 ARG CB C 13 29.2 0.1 . 1 . . . A 114 ARG CB . 18596 1 1270 . 1 1 114 114 ARG CG C 13 26.3 0.1 . 1 . . . A 114 ARG CG . 18596 1 1271 . 1 1 114 114 ARG CD C 13 43.2 0.1 . 1 . . . A 114 ARG CD . 18596 1 1272 . 1 1 114 114 ARG N N 15 119.0 0.1 . 1 . . . A 114 ARG N . 18596 1 1273 . 1 1 114 114 ARG NE N 15 84.8 0.1 . 1 . . . A 114 ARG NE . 18596 1 1274 . 1 1 115 115 ASP H H 1 9.55 0.01 . 1 . . . A 115 ASP H . 18596 1 1275 . 1 1 115 115 ASP HA H 1 5.00 0.01 . 1 . . . A 115 ASP HA . 18596 1 1276 . 1 1 115 115 ASP HB2 H 1 2.84 0.01 . 2 . . . A 115 ASP HB2 . 18596 1 1277 . 1 1 115 115 ASP CA C 13 52.3 0.1 . 1 . . . A 115 ASP CA . 18596 1 1278 . 1 1 115 115 ASP CB C 13 43.8 0.1 . 1 . . . A 115 ASP CB . 18596 1 1279 . 1 1 115 115 ASP N N 15 125.5 0.1 . 1 . . . A 115 ASP N . 18596 1 1280 . 1 1 116 116 PRO HA H 1 4.34 0.01 . 1 . . . A 116 PRO HA . 18596 1 1281 . 1 1 116 116 PRO HB2 H 1 2.45 0.01 . 2 . . . A 116 PRO HB2 . 18596 1 1282 . 1 1 116 116 PRO HB3 H 1 1.92 0.01 . 2 . . . A 116 PRO HB3 . 18596 1 1283 . 1 1 116 116 PRO HG2 H 1 2.13 0.01 . 2 . . . A 116 PRO HG2 . 18596 1 1284 . 1 1 116 116 PRO HG3 H 1 2.06 0.01 . 2 . . . A 116 PRO HG3 . 18596 1 1285 . 1 1 116 116 PRO HD2 H 1 3.86 0.01 . 2 . . . A 116 PRO HD2 . 18596 1 1286 . 1 1 116 116 PRO HD3 H 1 3.74 0.01 . 2 . . . A 116 PRO HD3 . 18596 1 1287 . 1 1 116 116 PRO CA C 13 65.6 0.1 . 1 . . . A 116 PRO CA . 18596 1 1288 . 1 1 116 116 PRO CB C 13 32.2 0.1 . 1 . . . A 116 PRO CB . 18596 1 1289 . 1 1 116 116 PRO CG C 13 27.9 0.1 . 1 . . . A 116 PRO CG . 18596 1 1290 . 1 1 116 116 PRO CD C 13 50.7 0.1 . 1 . . . A 116 PRO CD . 18596 1 1291 . 1 1 117 117 ARG H H 1 9.30 0.01 . 1 . . . A 117 ARG H . 18596 1 1292 . 1 1 117 117 ARG HA H 1 4.28 0.01 . 1 . . . A 117 ARG HA . 18596 1 1293 . 1 1 117 117 ARG HB2 H 1 1.97 0.01 . 2 . . . A 117 ARG HB2 . 18596 1 1294 . 1 1 117 117 ARG HB3 H 1 1.67 0.01 . 2 . . . A 117 ARG HB3 . 18596 1 1295 . 1 1 117 117 ARG HG2 H 1 1.73 0.01 . 2 . . . A 117 ARG HG2 . 18596 1 1296 . 1 1 117 117 ARG HD2 H 1 3.21 0.01 . 2 . . . A 117 ARG HD2 . 18596 1 1297 . 1 1 117 117 ARG HE H 1 7.31 0.01 . 1 . . . A 117 ARG HE . 18596 1 1298 . 1 1 117 117 ARG CA C 13 56.9 0.1 . 1 . . . A 117 ARG CA . 18596 1 1299 . 1 1 117 117 ARG CB C 13 30.6 0.1 . 1 . . . A 117 ARG CB . 18596 1 1300 . 1 1 117 117 ARG CD C 13 43.5 0.1 . 1 . . . A 117 ARG CD . 18596 1 1301 . 1 1 117 117 ARG N N 15 113.0 0.1 . 1 . . . A 117 ARG N . 18596 1 1302 . 1 1 117 117 ARG NE N 15 85.3 0.1 . 1 . . . A 117 ARG NE . 18596 1 1303 . 1 1 118 118 ASP H H 1 8.19 0.01 . 1 . . . A 118 ASP H . 18596 1 1304 . 1 1 118 118 ASP HA H 1 4.78 0.01 . 1 . . . A 118 ASP HA . 18596 1 1305 . 1 1 118 118 ASP HB2 H 1 3.26 0.01 . 2 . . . A 118 ASP HB2 . 18596 1 1306 . 1 1 118 118 ASP HB3 H 1 3.20 0.01 . 2 . . . A 118 ASP HB3 . 18596 1 1307 . 1 1 118 118 ASP CB C 13 42.8 0.1 . 1 . . . A 118 ASP CB . 18596 1 1308 . 1 1 118 118 ASP N N 15 119.6 0.1 . 1 . . . A 118 ASP N . 18596 1 1309 . 1 1 119 119 SER H H 1 8.39 0.01 . 1 . . . A 119 SER H . 18596 1 1310 . 1 1 119 119 SER HA H 1 4.68 0.01 . 1 . . . A 119 SER HA . 18596 1 1311 . 1 1 119 119 SER HB2 H 1 4.27 0.01 . 2 . . . A 119 SER HB2 . 18596 1 1312 . 1 1 119 119 SER HB3 H 1 3.85 0.01 . 2 . . . A 119 SER HB3 . 18596 1 1313 . 1 1 119 119 SER CA C 13 56.3 0.1 . 1 . . . A 119 SER CA . 18596 1 1314 . 1 1 119 119 SER CB C 13 64.0 0.1 . 1 . . . A 119 SER CB . 18596 1 1315 . 1 1 119 119 SER N N 15 114.0 0.1 . 1 . . . A 119 SER N . 18596 1 1316 . 1 1 120 120 PRO HA H 1 4.17 0.01 . 1 . . . A 120 PRO HA . 18596 1 1317 . 1 1 120 120 PRO HB2 H 1 2.26 0.01 . 2 . . . A 120 PRO HB2 . 18596 1 1318 . 1 1 120 120 PRO HB3 H 1 1.96 0.01 . 2 . . . A 120 PRO HB3 . 18596 1 1319 . 1 1 120 120 PRO HG2 H 1 2.02 0.01 . 2 . . . A 120 PRO HG2 . 18596 1 1320 . 1 1 120 120 PRO HD2 H 1 3.92 0.01 . 2 . . . A 120 PRO HD2 . 18596 1 1321 . 1 1 120 120 PRO HD3 H 1 3.85 0.01 . 2 . . . A 120 PRO HD3 . 18596 1 1322 . 1 1 120 120 PRO CA C 13 63.8 0.1 . 1 . . . A 120 PRO CA . 18596 1 1323 . 1 1 120 120 PRO CB C 13 31.9 0.1 . 1 . . . A 120 PRO CB . 18596 1 1324 . 1 1 120 120 PRO CD C 13 51.2 0.1 . 1 . . . A 120 PRO CD . 18596 1 1325 . 1 1 121 121 ARG H H 1 7.72 0.01 . 1 . . . A 121 ARG H . 18596 1 1326 . 1 1 121 121 ARG HA H 1 3.77 0.01 . 1 . . . A 121 ARG HA . 18596 1 1327 . 1 1 121 121 ARG HB2 H 1 1.31 0.01 . 2 . . . A 121 ARG HB2 . 18596 1 1328 . 1 1 121 121 ARG HB3 H 1 1.04 0.01 . 2 . . . A 121 ARG HB3 . 18596 1 1329 . 1 1 121 121 ARG HG2 H 1 0.97 0.01 . 2 . . . A 121 ARG HG2 . 18596 1 1330 . 1 1 121 121 ARG HD2 H 1 2.95 0.01 . 2 . . . A 121 ARG HD2 . 18596 1 1331 . 1 1 121 121 ARG HD3 H 1 2.91 0.01 . 2 . . . A 121 ARG HD3 . 18596 1 1332 . 1 1 121 121 ARG HE H 1 6.96 0.01 . 1 . . . A 121 ARG HE . 18596 1 1333 . 1 1 121 121 ARG CA C 13 58.4 0.1 . 1 . . . A 121 ARG CA . 18596 1 1334 . 1 1 121 121 ARG CB C 13 30.6 0.1 . 1 . . . A 121 ARG CB . 18596 1 1335 . 1 1 121 121 ARG CG C 13 26.5 0.1 . 1 . . . A 121 ARG CG . 18596 1 1336 . 1 1 121 121 ARG CD C 13 43.2 0.1 . 1 . . . A 121 ARG CD . 18596 1 1337 . 1 1 121 121 ARG N N 15 116.9 0.1 . 1 . . . A 121 ARG N . 18596 1 1338 . 1 1 122 122 TYR H H 1 6.66 0.01 . 1 . . . A 122 TYR H . 18596 1 1339 . 1 1 122 122 TYR HA H 1 5.45 0.01 . 1 . . . A 122 TYR HA . 18596 1 1340 . 1 1 122 122 TYR HB2 H 1 3.09 0.01 . 2 . . . A 122 TYR HB2 . 18596 1 1341 . 1 1 122 122 TYR HB3 H 1 3.01 0.01 . 2 . . . A 122 TYR HB3 . 18596 1 1342 . 1 1 122 122 TYR HD1 H 1 7.35 0.01 . 1 . . . A 122 TYR HD1 . 18596 1 1343 . 1 1 122 122 TYR HD2 H 1 7.35 0.01 . 1 . . . A 122 TYR HD2 . 18596 1 1344 . 1 1 122 122 TYR HE1 H 1 6.96 0.01 . 1 . . . A 122 TYR HE1 . 18596 1 1345 . 1 1 122 122 TYR HE2 H 1 6.96 0.01 . 1 . . . A 122 TYR HE2 . 18596 1 1346 . 1 1 122 122 TYR CA C 13 52.5 0.1 . 1 . . . A 122 TYR CA . 18596 1 1347 . 1 1 122 122 TYR CB C 13 39.0 0.1 . 1 . . . A 122 TYR CB . 18596 1 1348 . 1 1 122 122 TYR CE1 C 13 117.6 0.1 . 1 . . . A 122 TYR CE1 . 18596 1 1349 . 1 1 122 122 TYR CE2 C 13 117.6 0.1 . 1 . . . A 122 TYR CE2 . 18596 1 1350 . 1 1 122 122 TYR N N 15 113.6 0.1 . 1 . . . A 122 TYR N . 18596 1 1351 . 1 1 123 123 PRO HA H 1 4.19 0.01 . 1 . . . A 123 PRO HA . 18596 1 1352 . 1 1 123 123 PRO HB2 H 1 2.48 0.01 . 2 . . . A 123 PRO HB2 . 18596 1 1353 . 1 1 123 123 PRO HB3 H 1 2.03 0.01 . 2 . . . A 123 PRO HB3 . 18596 1 1354 . 1 1 123 123 PRO HG2 H 1 2.13 0.01 . 2 . . . A 123 PRO HG2 . 18596 1 1355 . 1 1 123 123 PRO HG3 H 1 2.07 0.01 . 2 . . . A 123 PRO HG3 . 18596 1 1356 . 1 1 123 123 PRO HD2 H 1 4.08 0.01 . 2 . . . A 123 PRO HD2 . 18596 1 1357 . 1 1 123 123 PRO HD3 H 1 3.71 0.01 . 2 . . . A 123 PRO HD3 . 18596 1 1358 . 1 1 123 123 PRO CA C 13 65.0 0.1 . 1 . . . A 123 PRO CA . 18596 1 1359 . 1 1 123 123 PRO CB C 13 32.8 0.1 . 1 . . . A 123 PRO CB . 18596 1 1360 . 1 1 123 123 PRO CG C 13 27.2 0.1 . 1 . . . A 123 PRO CG . 18596 1 1361 . 1 1 123 123 PRO CD C 13 51.0 0.1 . 1 . . . A 123 PRO CD . 18596 1 1362 . 1 1 124 124 VAL H H 1 7.92 0.01 . 1 . . . A 124 VAL H . 18596 1 1363 . 1 1 124 124 VAL HA H 1 4.54 0.01 . 1 . . . A 124 VAL HA . 18596 1 1364 . 1 1 124 124 VAL HB H 1 1.71 0.01 . 1 . . . A 124 VAL HB . 18596 1 1365 . 1 1 124 124 VAL HG11 H 1 0.84 0.01 . 2 . . . A 124 VAL HG11 . 18596 1 1366 . 1 1 124 124 VAL HG12 H 1 0.84 0.01 . 2 . . . A 124 VAL HG12 . 18596 1 1367 . 1 1 124 124 VAL HG13 H 1 0.84 0.01 . 2 . . . A 124 VAL HG13 . 18596 1 1368 . 1 1 124 124 VAL HG21 H 1 0.69 0.01 . 2 . . . A 124 VAL HG21 . 18596 1 1369 . 1 1 124 124 VAL HG22 H 1 0.69 0.01 . 2 . . . A 124 VAL HG22 . 18596 1 1370 . 1 1 124 124 VAL HG23 H 1 0.69 0.01 . 2 . . . A 124 VAL HG23 . 18596 1 1371 . 1 1 124 124 VAL CA C 13 61.5 0.1 . 1 . . . A 124 VAL CA . 18596 1 1372 . 1 1 124 124 VAL CB C 13 34.2 0.1 . 1 . . . A 124 VAL CB . 18596 1 1373 . 1 1 124 124 VAL CG1 C 13 20.8 0.1 . 2 . . . A 124 VAL CG1 . 18596 1 1374 . 1 1 124 124 VAL CG2 C 13 21.6 0.1 . 2 . . . A 124 VAL CG2 . 18596 1 1375 . 1 1 124 124 VAL N N 15 118.5 0.1 . 1 . . . A 124 VAL N . 18596 1 1376 . 1 1 125 125 VAL H H 1 8.82 0.01 . 1 . . . A 125 VAL H . 18596 1 1377 . 1 1 125 125 VAL HA H 1 4.74 0.01 . 1 . . . A 125 VAL HA . 18596 1 1378 . 1 1 125 125 VAL HB H 1 2.08 0.01 . 1 . . . A 125 VAL HB . 18596 1 1379 . 1 1 125 125 VAL HG11 H 1 1.07 0.01 . 2 . . . A 125 VAL HG11 . 18596 1 1380 . 1 1 125 125 VAL HG12 H 1 1.07 0.01 . 2 . . . A 125 VAL HG12 . 18596 1 1381 . 1 1 125 125 VAL HG13 H 1 1.07 0.01 . 2 . . . A 125 VAL HG13 . 18596 1 1382 . 1 1 125 125 VAL HG21 H 1 0.79 0.01 . 2 . . . A 125 VAL HG21 . 18596 1 1383 . 1 1 125 125 VAL HG22 H 1 0.79 0.01 . 2 . . . A 125 VAL HG22 . 18596 1 1384 . 1 1 125 125 VAL HG23 H 1 0.79 0.01 . 2 . . . A 125 VAL HG23 . 18596 1 1385 . 1 1 125 125 VAL CA C 13 61.4 0.1 . 1 . . . A 125 VAL CA . 18596 1 1386 . 1 1 125 125 VAL CB C 13 34.6 0.1 . 1 . . . A 125 VAL CB . 18596 1 1387 . 1 1 125 125 VAL CG1 C 13 24.0 0.1 . 2 . . . A 125 VAL CG1 . 18596 1 1388 . 1 1 125 125 VAL CG2 C 13 18.2 0.1 . 2 . . . A 125 VAL CG2 . 18596 1 1389 . 1 1 125 125 VAL N N 15 114.3 0.1 . 1 . . . A 125 VAL N . 18596 1 1390 . 1 1 126 126 PRO HA H 1 4.63 0.01 . 1 . . . A 126 PRO HA . 18596 1 1391 . 1 1 126 126 PRO HB2 H 1 1.06 0.01 . 2 . . . A 126 PRO HB2 . 18596 1 1392 . 1 1 126 126 PRO HB3 H 1 0.07 0.01 . 2 . . . A 126 PRO HB3 . 18596 1 1393 . 1 1 126 126 PRO HG2 H 1 1.84 0.01 . 2 . . . A 126 PRO HG2 . 18596 1 1394 . 1 1 126 126 PRO HG3 H 1 1.02 0.01 . 2 . . . A 126 PRO HG3 . 18596 1 1395 . 1 1 126 126 PRO HD2 H 1 3.28 0.01 . 2 . . . A 126 PRO HD2 . 18596 1 1396 . 1 1 126 126 PRO HD3 H 1 2.82 0.01 . 2 . . . A 126 PRO HD3 . 18596 1 1397 . 1 1 126 126 PRO CA C 13 61.4 0.1 . 1 . . . A 126 PRO CA . 18596 1 1398 . 1 1 126 126 PRO CB C 13 31.4 0.1 . 1 . . . A 126 PRO CB . 18596 1 1399 . 1 1 126 126 PRO CG C 13 27.6 0.1 . 1 . . . A 126 PRO CG . 18596 1 1400 . 1 1 126 126 PRO CD C 13 49.9 0.1 . 1 . . . A 126 PRO CD . 18596 1 1401 . 1 1 127 127 VAL H H 1 8.42 0.01 . 1 . . . A 127 VAL H . 18596 1 1402 . 1 1 127 127 VAL HA H 1 4.49 0.01 . 1 . . . A 127 VAL HA . 18596 1 1403 . 1 1 127 127 VAL HB H 1 2.20 0.01 . 1 . . . A 127 VAL HB . 18596 1 1404 . 1 1 127 127 VAL HG11 H 1 0.85 0.01 . 2 . . . A 127 VAL HG11 . 18596 1 1405 . 1 1 127 127 VAL HG12 H 1 0.85 0.01 . 2 . . . A 127 VAL HG12 . 18596 1 1406 . 1 1 127 127 VAL HG13 H 1 0.85 0.01 . 2 . . . A 127 VAL HG13 . 18596 1 1407 . 1 1 127 127 VAL HG21 H 1 0.64 0.01 . 2 . . . A 127 VAL HG21 . 18596 1 1408 . 1 1 127 127 VAL HG22 H 1 0.64 0.01 . 2 . . . A 127 VAL HG22 . 18596 1 1409 . 1 1 127 127 VAL HG23 H 1 0.64 0.01 . 2 . . . A 127 VAL HG23 . 18596 1 1410 . 1 1 127 127 VAL CA C 13 60.4 0.1 . 1 . . . A 127 VAL CA . 18596 1 1411 . 1 1 127 127 VAL CB C 13 34.8 0.1 . 1 . . . A 127 VAL CB . 18596 1 1412 . 1 1 127 127 VAL CG1 C 13 23.0 0.1 . 2 . . . A 127 VAL CG1 . 18596 1 1413 . 1 1 127 127 VAL CG2 C 13 17.8 0.1 . 2 . . . A 127 VAL CG2 . 18596 1 1414 . 1 1 127 127 VAL N N 15 105.2 0.1 . 1 . . . A 127 VAL N . 18596 1 1415 . 1 1 128 128 HIS H H 1 7.28 0.01 . 1 . . . A 128 HIS H . 18596 1 1416 . 1 1 128 128 HIS HA H 1 5.49 0.01 . 1 . . . A 128 HIS HA . 18596 1 1417 . 1 1 128 128 HIS HB2 H 1 3.48 0.01 . 2 . . . A 128 HIS HB2 . 18596 1 1418 . 1 1 128 128 HIS HB3 H 1 3.01 0.01 . 2 . . . A 128 HIS HB3 . 18596 1 1419 . 1 1 128 128 HIS HD2 H 1 7.27 0.01 . 1 . . . A 128 HIS HD2 . 18596 1 1420 . 1 1 128 128 HIS CA C 13 55.5 0.1 . 1 . . . A 128 HIS CA . 18596 1 1421 . 1 1 128 128 HIS CB C 13 32.4 0.1 . 1 . . . A 128 HIS CB . 18596 1 1422 . 1 1 128 128 HIS N N 15 116.5 0.1 . 1 . . . A 128 HIS N . 18596 1 1423 . 1 1 129 129 LEU H H 1 9.50 0.01 . 1 . . . A 129 LEU H . 18596 1 1424 . 1 1 129 129 LEU HA H 1 4.61 0.01 . 1 . . . A 129 LEU HA . 18596 1 1425 . 1 1 129 129 LEU HB2 H 1 1.42 0.01 . 2 . . . A 129 LEU HB2 . 18596 1 1426 . 1 1 129 129 LEU HB3 H 1 0.49 0.01 . 2 . . . A 129 LEU HB3 . 18596 1 1427 . 1 1 129 129 LEU HG H 1 1.22 0.01 . 1 . . . A 129 LEU HG . 18596 1 1428 . 1 1 129 129 LEU HD11 H 1 0.82 0.01 . 2 . . . A 129 LEU HD11 . 18596 1 1429 . 1 1 129 129 LEU HD12 H 1 0.82 0.01 . 2 . . . A 129 LEU HD12 . 18596 1 1430 . 1 1 129 129 LEU HD13 H 1 0.82 0.01 . 2 . . . A 129 LEU HD13 . 18596 1 1431 . 1 1 129 129 LEU HD21 H 1 0.37 0.01 . 2 . . . A 129 LEU HD21 . 18596 1 1432 . 1 1 129 129 LEU HD22 H 1 0.37 0.01 . 2 . . . A 129 LEU HD22 . 18596 1 1433 . 1 1 129 129 LEU HD23 H 1 0.37 0.01 . 2 . . . A 129 LEU HD23 . 18596 1 1434 . 1 1 129 129 LEU CA C 13 54.1 0.1 . 1 . . . A 129 LEU CA . 18596 1 1435 . 1 1 129 129 LEU CB C 13 41.1 0.1 . 1 . . . A 129 LEU CB . 18596 1 1436 . 1 1 129 129 LEU CG C 13 26.6 0.1 . 1 . . . A 129 LEU CG . 18596 1 1437 . 1 1 129 129 LEU CD1 C 13 24.3 0.1 . 2 . . . A 129 LEU CD1 . 18596 1 1438 . 1 1 129 129 LEU CD2 C 13 26.1 0.1 . 2 . . . A 129 LEU CD2 . 18596 1 1439 . 1 1 129 129 LEU N N 15 129.6 0.1 . 1 . . . A 129 LEU N . 18596 1 1440 . 1 1 130 130 ASP H H 1 8.79 0.01 . 1 . . . A 130 ASP H . 18596 1 1441 . 1 1 130 130 ASP HA H 1 4.32 0.01 . 1 . . . A 130 ASP HA . 18596 1 1442 . 1 1 130 130 ASP HB2 H 1 2.41 0.01 . 2 . . . A 130 ASP HB2 . 18596 1 1443 . 1 1 130 130 ASP CA C 13 57.7 0.1 . 1 . . . A 130 ASP CA . 18596 1 1444 . 1 1 130 130 ASP CB C 13 45.0 0.1 . 1 . . . A 130 ASP CB . 18596 1 1445 . 1 1 130 130 ASP N N 15 129.6 0.1 . 1 . . . A 130 ASP N . 18596 1 1446 . 1 1 131 131 THR H H 1 7.54 0.01 . 1 . . . A 131 THR H . 18596 1 1447 . 1 1 131 131 THR HA H 1 4.59 0.01 . 1 . . . A 131 THR HA . 18596 1 1448 . 1 1 131 131 THR HB H 1 4.17 0.01 . 1 . . . A 131 THR HB . 18596 1 1449 . 1 1 131 131 THR HG21 H 1 0.97 0.01 . 1 . . . A 131 THR HG21 . 18596 1 1450 . 1 1 131 131 THR HG22 H 1 0.97 0.01 . 1 . . . A 131 THR HG22 . 18596 1 1451 . 1 1 131 131 THR HG23 H 1 0.97 0.01 . 1 . . . A 131 THR HG23 . 18596 1 1452 . 1 1 131 131 THR CA C 13 61.0 0.1 . 1 . . . A 131 THR CA . 18596 1 1453 . 1 1 131 131 THR CB C 13 68.7 0.1 . 1 . . . A 131 THR CB . 18596 1 1454 . 1 1 131 131 THR CG2 C 13 19.1 0.1 . 1 . . . A 131 THR CG2 . 18596 1 1455 . 1 1 131 131 THR N N 15 106.2 0.1 . 1 . . . A 131 THR N . 18596 1 1456 . 1 1 132 132 THR H H 1 8.14 0.01 . 1 . . . A 132 THR H . 18596 1 1457 . 1 1 132 132 THR HA H 1 5.20 0.01 . 1 . . . A 132 THR HA . 18596 1 1458 . 1 1 132 132 THR HB H 1 4.10 0.01 . 1 . . . A 132 THR HB . 18596 1 1459 . 1 1 132 132 THR HG21 H 1 1.16 0.01 . 1 . . . A 132 THR HG21 . 18596 1 1460 . 1 1 132 132 THR HG22 H 1 1.16 0.01 . 1 . . . A 132 THR HG22 . 18596 1 1461 . 1 1 132 132 THR HG23 H 1 1.16 0.01 . 1 . . . A 132 THR HG23 . 18596 1 1462 . 1 1 132 132 THR CA C 13 60.2 0.1 . 1 . . . A 132 THR CA . 18596 1 1463 . 1 1 132 132 THR CB C 13 71.5 0.1 . 1 . . . A 132 THR CB . 18596 1 1464 . 1 1 132 132 THR CG2 C 13 21.8 0.1 . 1 . . . A 132 THR CG2 . 18596 1 1465 . 1 1 132 132 THR N N 15 112.3 0.1 . 1 . . . A 132 THR N . 18596 1 1466 . 1 1 133 133 ILE H H 1 8.54 0.01 . 1 . . . A 133 ILE H . 18596 1 1467 . 1 1 133 133 ILE HA H 1 4.19 0.01 . 1 . . . A 133 ILE HA . 18596 1 1468 . 1 1 133 133 ILE HB H 1 1.67 0.01 . 1 . . . A 133 ILE HB . 18596 1 1469 . 1 1 133 133 ILE HG12 H 1 1.27 0.01 . 2 . . . A 133 ILE HG12 . 18596 1 1470 . 1 1 133 133 ILE HG13 H 1 1.01 0.01 . 2 . . . A 133 ILE HG13 . 18596 1 1471 . 1 1 133 133 ILE HG21 H 1 0.95 0.01 . 1 . . . A 133 ILE HG21 . 18596 1 1472 . 1 1 133 133 ILE HG22 H 1 0.95 0.01 . 1 . . . A 133 ILE HG22 . 18596 1 1473 . 1 1 133 133 ILE HG23 H 1 0.95 0.01 . 1 . . . A 133 ILE HG23 . 18596 1 1474 . 1 1 133 133 ILE HD11 H 1 0.67 0.01 . 1 . . . A 133 ILE HD11 . 18596 1 1475 . 1 1 133 133 ILE HD12 H 1 0.67 0.01 . 1 . . . A 133 ILE HD12 . 18596 1 1476 . 1 1 133 133 ILE HD13 H 1 0.67 0.01 . 1 . . . A 133 ILE HD13 . 18596 1 1477 . 1 1 133 133 ILE CA C 13 64.0 0.1 . 1 . . . A 133 ILE CA . 18596 1 1478 . 1 1 133 133 ILE CB C 13 42.3 0.1 . 1 . . . A 133 ILE CB . 18596 1 1479 . 1 1 133 133 ILE CG1 C 13 27.5 0.1 . 1 . . . A 133 ILE CG1 . 18596 1 1480 . 1 1 133 133 ILE CG2 C 13 17.8 0.1 . 1 . . . A 133 ILE CG2 . 18596 1 1481 . 1 1 133 133 ILE CD1 C 13 14.2 0.1 . 1 . . . A 133 ILE CD1 . 18596 1 1482 . 1 1 133 133 ILE N N 15 125.5 0.1 . 1 . . . A 133 ILE N . 18596 1 stop_ save_