data_4122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4122 _Entry.Title ; Solution Structure of the Human Hck SH3 Domain and Identification of its Ligand Binding Site ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-03-09 _Entry.Accession_date 1998-03-09 _Entry.Last_release_date 1999-02-02 _Entry.Original_release_date 1999-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Horita . A. . 4122 2 Donna Baldisseri . M. . 4122 3 Weixing Zhang . . . 4122 4 Amanda Altieri . S. . 4122 5 Thomas Smithgall . E. . 4122 6 William Gmeiner . H. . 4122 7 Andrew Byrd . R. . 4122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 307 4122 '15N chemical shifts' 73 4122 '1H chemical shifts' 486 4122 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 . . 1999-02-02 1998-03-09 original author . 4122 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98239731 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Horita, D.A., Baldisseri, D.M., Zhang, W., Altieri, A.S. Smithgall, T.E., Gmeiner, W.H., and Byrd, R.A., "Solution Structure of the Human Hck SH3 Domain and Identification of its Ligand Binding Site," J. Mol. Biol. 278, 253-265 (1998). ; _Citation.Title ; Solution Structure of the Human Hck SH3 Domain and Identification of its Ligand Binding Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue . _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 253 _Citation.Page_last 265 _Citation.Year 1998 _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 David Horita . A. . 4122 1 2 Donna Baldisseri . M. . 4122 1 3 Weixing Zhang . . . 4122 1 4 Amanda Altieri . S. . 4122 1 5 Thomas Smithgall . E. . 4122 1 6 William Gmeiner . H. . 4122 1 7 Andrew Byrd . R. . 4122 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Hck 4122 1 SH3 4122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hck_SH3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hck_SH3 _Assembly.Entry_ID 4122 _Assembly.ID 1 _Assembly.Name 'Hematopoietic cell kinase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 8229 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4122 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Hck_SH 1 $Hck_SH3 . . . native . . . . . 4122 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Hck abbreviation 4122 1 'Hematopoietic cell kinase' system 4122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hck_SH3 _Entity.Sf_category entity _Entity.Sf_framecode Hck_SH3 _Entity.Entry_ID 4122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hematopoietic cell kinase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIREAGSEDIIVVALYDYEA IHHEDLSFQKGDQMVVLEES GEWWKARSLATRKEGYIPSN YVARVDSLETEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8229 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 17740 . Hck32L . . . . . 100.00 193 100.00 100.00 6.36e-42 . . . . 4122 1 2 no BMRB 17819 . Hck32L . . . . . 100.00 193 100.00 100.00 6.36e-42 . . . . 4122 1 3 no PDB 1AD5 . "Src Family Kinase Hck-Amp-Pnp Complex" . . . . . 90.28 438 100.00 100.00 1.73e-35 . . . . 4122 1 4 no PDB 1BU1 . "Src Family Kinase Hck Sh3 Domain" . . . . . 79.17 57 100.00 100.00 9.17e-33 . . . . 4122 1 5 no PDB 1QCF . "Crystal Structure Of Hck In Complex With A Src Family- Selective Tyrosine Kinase Inhibitor" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 6 no PDB 2C0I . "Src Family Kinase Hck With Bound Inhibitor A-420983" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 7 no PDB 2C0O . "Src Family Kinase Hck With Bound Inhibitor A-770041" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 8 no PDB 2C0T . "Src Family Kinase Hck With Bound Inhibitor A-641359" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 9 no PDB 2HCK . "Src Family Kinase Hck-Quercetin Complex" . . . . . 90.28 438 100.00 100.00 1.73e-35 . . . . 4122 1 10 no PDB 2OI3 . "Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)" . . . . . 97.22 86 100.00 100.00 3.09e-42 . . . . 4122 1 11 no PDB 2OJ2 . "Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)" . . . . . 97.22 86 100.00 100.00 3.09e-42 . . . . 4122 1 12 no PDB 3NHN . "Crystal Structure Of The Src-Family Kinase Hck Sh3-Sh2-Linker Regulatory Region" . . . . . 100.00 193 100.00 100.00 6.36e-42 . . . . 4122 1 13 no PDB 3VRY . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 4-amino-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-7" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 14 no PDB 3VRZ . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 1-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 15 no PDB 3VS0 . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor N-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 16 no PDB 3VS1 . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 1-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 17 no PDB 3VS2 . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenox" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 18 no PDB 3VS3 . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phen" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 19 no PDB 3VS4 . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2h-pyran-4-yl)-7h-pyrr" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 20 no PDB 3VS5 . "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7h-pyrrol" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 21 no PDB 3VS6 . "Crystal Structure Of Hck Complexed With A Pyrazolo-pyrimidine Inhibitor Tert-butyl {4-[4-amino-1-(propan-2-yl)-1h-pyrazolo[3,4-" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 22 no PDB 3VS7 . "Crystal Structure Of Hck Complexed With A Pyrazolo-pyrimidine Inhibitor 1-cyclopentyl-3-(1h-pyrrolo[2,3-b]pyridin-5-yl)-1h- Pyr" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 23 no PDB 4HCK . "Human Hck Sh3 Domain, Nmr, 25 Structures" . . . . . 100.00 72 100.00 100.00 2.78e-43 . . . . 4122 1 24 no PDB 4LUD . "Crystal Structure Of Hck In Complex With The Fluorescent Compound Skf86002" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 25 no PDB 4LUE . "Crystal Structure Of Hck In Complex With 7-[trans-4-(4- Methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3- D]" . . . . . 87.50 454 100.00 100.00 4.92e-34 . . . . 4122 1 26 no PDB 4U5W . "Crystal Structure Of Hiv-1 Nef-sf2 Core Domain In Complex With The Src Family Kinase Hck Sh3-sh2 Tandem Regulatory Domains" . . . . . 100.00 180 100.00 100.00 2.48e-42 . . . . 4122 1 27 no PDB 5HCK . "Human Hck Sh3 Domain, Nmr, Minimized Average Structure" . . . . . 100.00 72 100.00 100.00 2.78e-43 . . . . 4122 1 28 no DBJ BAB15482 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 505 100.00 100.00 1.71e-40 . . . . 4122 1 29 no DBJ BAF82585 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 504 97.22 98.61 1.13e-37 . . . . 4122 1 30 no DBJ BAF83617 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 506 100.00 100.00 1.81e-40 . . . . 4122 1 31 no DBJ BAG60878 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 505 100.00 100.00 1.93e-40 . . . . 4122 1 32 no EMBL CAC44031 . "hck protein [Macaca fascicularis]" . . . . . 100.00 504 97.22 97.22 5.13e-37 . . . . 4122 1 33 no GB AAA52643 . "protein-tyrosine kinase [Homo sapiens]" . . . . . 100.00 505 100.00 100.00 1.93e-40 . . . . 4122 1 34 no GB AAA52644 . "protein-tyrosine kinase [Homo sapiens]" . . . . . 100.00 505 100.00 100.00 1.93e-40 . . . . 4122 1 35 no GB AAH14435 . "Hemopoietic cell kinase [Homo sapiens]" . . . . . 100.00 526 100.00 100.00 2.18e-40 . . . . 4122 1 36 no GB AAH94847 . "Hemopoietic cell kinase [Homo sapiens]" . . . . . 100.00 526 100.00 100.00 2.18e-40 . . . . 4122 1 37 no GB AAI08931 . "Hemopoietic cell kinase [Homo sapiens]" . . . . . 100.00 526 100.00 100.00 2.18e-40 . . . . 4122 1 38 no REF NP_001165600 . "tyrosine-protein kinase HCK isoform b [Homo sapiens]" . . . . . 100.00 505 100.00 100.00 1.93e-40 . . . . 4122 1 39 no REF NP_001165601 . "tyrosine-protein kinase HCK isoform c [Homo sapiens]" . . . . . 100.00 525 98.61 98.61 3.78e-38 . . . . 4122 1 40 no REF NP_001165602 . "tyrosine-protein kinase HCK isoform d [Homo sapiens]" . . . . . 100.00 504 98.61 98.61 3.50e-38 . . . . 4122 1 41 no REF NP_001165603 . "tyrosine-protein kinase HCK isoform e [Homo sapiens]" . . . . . 100.00 506 100.00 100.00 1.81e-40 . . . . 4122 1 42 no REF NP_001165604 . "tyrosine-protein kinase HCK isoform b [Homo sapiens]" . . . . . 100.00 505 100.00 100.00 1.93e-40 . . . . 4122 1 43 no SP P08631 . "RecName: Full=Tyrosine-protein kinase HCK; AltName: Full=Hematopoietic cell kinase; AltName: Full=Hemopoietic cell kinase; AltN" . . . . . 100.00 526 100.00 100.00 2.18e-40 . . . . 4122 1 44 no SP Q95M30 . "RecName: Full=Tyrosine-protein kinase HCK; AltName: Full=Hematopoietic cell kinase; AltName: Full=Hemopoietic cell kinase; AltN" . . . . . 100.00 504 97.22 97.22 5.13e-37 . . . . 4122 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Hck abbreviation 4122 1 'Hematopoietic cell kinase' common 4122 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 72 GLY . 4122 1 2 73 ILE . 4122 1 3 74 ARG . 4122 1 4 75 GLU . 4122 1 5 76 ALA . 4122 1 6 77 GLY . 4122 1 7 78 SER . 4122 1 8 79 GLU . 4122 1 9 80 ASP . 4122 1 10 81 ILE . 4122 1 11 82 ILE . 4122 1 12 83 VAL . 4122 1 13 84 VAL . 4122 1 14 85 ALA . 4122 1 15 86 LEU . 4122 1 16 87 TYR . 4122 1 17 88 ASP . 4122 1 18 89 TYR . 4122 1 19 90 GLU . 4122 1 20 91 ALA . 4122 1 21 92 ILE . 4122 1 22 93 HIS . 4122 1 23 94 HIS . 4122 1 24 95 GLU . 4122 1 25 96 ASP . 4122 1 26 97 LEU . 4122 1 27 98 SER . 4122 1 28 99 PHE . 4122 1 29 100 GLN . 4122 1 30 101 LYS . 4122 1 31 102 GLY . 4122 1 32 103 ASP . 4122 1 33 104 GLN . 4122 1 34 105 MET . 4122 1 35 106 VAL . 4122 1 36 107 VAL . 4122 1 37 108 LEU . 4122 1 38 109 GLU . 4122 1 39 110 GLU . 4122 1 40 111 SER . 4122 1 41 112 GLY . 4122 1 42 113 GLU . 4122 1 43 114 TRP . 4122 1 44 115 TRP . 4122 1 45 116 LYS . 4122 1 46 117 ALA . 4122 1 47 118 ARG . 4122 1 48 119 SER . 4122 1 49 120 LEU . 4122 1 50 121 ALA . 4122 1 51 122 THR . 4122 1 52 123 ARG . 4122 1 53 124 LYS . 4122 1 54 125 GLU . 4122 1 55 126 GLY . 4122 1 56 127 TYR . 4122 1 57 128 ILE . 4122 1 58 129 PRO . 4122 1 59 130 SER . 4122 1 60 131 ASN . 4122 1 61 132 TYR . 4122 1 62 133 VAL . 4122 1 63 134 ALA . 4122 1 64 135 ARG . 4122 1 65 136 VAL . 4122 1 66 137 ASP . 4122 1 67 138 SER . 4122 1 68 139 LEU . 4122 1 69 140 GLU . 4122 1 70 141 THR . 4122 1 71 142 GLU . 4122 1 72 143 GLU . 4122 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4122 1 . ILE 2 2 4122 1 . ARG 3 3 4122 1 . GLU 4 4 4122 1 . ALA 5 5 4122 1 . GLY 6 6 4122 1 . SER 7 7 4122 1 . GLU 8 8 4122 1 . ASP 9 9 4122 1 . ILE 10 10 4122 1 . ILE 11 11 4122 1 . VAL 12 12 4122 1 . VAL 13 13 4122 1 . ALA 14 14 4122 1 . LEU 15 15 4122 1 . TYR 16 16 4122 1 . ASP 17 17 4122 1 . TYR 18 18 4122 1 . GLU 19 19 4122 1 . ALA 20 20 4122 1 . ILE 21 21 4122 1 . HIS 22 22 4122 1 . HIS 23 23 4122 1 . GLU 24 24 4122 1 . ASP 25 25 4122 1 . LEU 26 26 4122 1 . SER 27 27 4122 1 . PHE 28 28 4122 1 . GLN 29 29 4122 1 . LYS 30 30 4122 1 . GLY 31 31 4122 1 . ASP 32 32 4122 1 . GLN 33 33 4122 1 . MET 34 34 4122 1 . VAL 35 35 4122 1 . VAL 36 36 4122 1 . LEU 37 37 4122 1 . GLU 38 38 4122 1 . GLU 39 39 4122 1 . SER 40 40 4122 1 . GLY 41 41 4122 1 . GLU 42 42 4122 1 . TRP 43 43 4122 1 . TRP 44 44 4122 1 . LYS 45 45 4122 1 . ALA 46 46 4122 1 . ARG 47 47 4122 1 . SER 48 48 4122 1 . LEU 49 49 4122 1 . ALA 50 50 4122 1 . THR 51 51 4122 1 . ARG 52 52 4122 1 . LYS 53 53 4122 1 . GLU 54 54 4122 1 . GLY 55 55 4122 1 . TYR 56 56 4122 1 . ILE 57 57 4122 1 . PRO 58 58 4122 1 . SER 59 59 4122 1 . ASN 60 60 4122 1 . TYR 61 61 4122 1 . VAL 62 62 4122 1 . ALA 63 63 4122 1 . ARG 64 64 4122 1 . VAL 65 65 4122 1 . ASP 66 66 4122 1 . SER 67 67 4122 1 . LEU 68 68 4122 1 . GLU 69 69 4122 1 . THR 70 70 4122 1 . GLU 71 71 4122 1 . GLU 72 72 4122 1 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 4122 _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 $Hck_SH3 . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4122 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 4122 _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 $Hck_SH3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE)3/pLysS . . . . . . . . . . . . plasmid . . pET14b . . . 'natural source' . . 4122 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Hematopoietic cell kinase' '[U-13C; U-15N]' . . 1 $Hck_SH3 . . 1.0 . . mM . . . . 4122 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4122 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . n/a 4122 1 pressure 1 . atm 4122 1 temperature 298 . K 4122 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 4122 _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 unknown unknown . 0 'spectrometer information not available' . . 4122 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 4122 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4122 _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 TSP 'methyl protons' . . . . ppm . . indirect 0.25144955 . . . . . . . . . 4122 1 H 1 H2O protons . . . . ppm 4.77 internal direct . . . . . . . . . . 4122 1 N 15 . . . . . . ppm . . indirect 0.101329242 . . . . . . . . . 4122 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4122 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4122 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 2 2 ILE C C 13 175.70 0.05 . 1 . . . . . . . . 4122 1 2 . 1 1 2 2 ILE CA C 13 61.43 0.05 . 1 . . . . . . . . 4122 1 3 . 1 1 2 2 ILE CB C 13 38.61 0.05 . 1 . . . . . . . . 4122 1 4 . 1 1 2 2 ILE CD1 C 13 12.78 0.05 . 1 . . . . . . . . 4122 1 5 . 1 1 2 2 ILE CG1 C 13 27.03 0.01 . 1 . . . . . . . . 4122 1 6 . 1 1 2 2 ILE CG2 C 13 17.28 0.05 . 1 . . . . . . . . 4122 1 7 . 1 1 2 2 ILE H H 1 8.08 0.01 . 1 . . . . . . . . 4122 1 8 . 1 1 2 2 ILE HA H 1 4.15 0.01 . 1 . . . . . . . . 4122 1 9 . 1 1 2 2 ILE HB H 1 1.83 0.01 . 1 . . . . . . . . 4122 1 10 . 1 1 2 2 ILE HD11 H 1 0.84 0.01 . 1 . . . . . . . . 4122 1 11 . 1 1 2 2 ILE HD12 H 1 0.84 0.01 . 1 . . . . . . . . 4122 1 12 . 1 1 2 2 ILE HD13 H 1 0.84 0.01 . 1 . . . . . . . . 4122 1 13 . 1 1 2 2 ILE HG12 H 1 1.17 0.01 . 2 . . . . . . . . 4122 1 14 . 1 1 2 2 ILE HG13 H 1 1.45 0.01 . 2 . . . . . . . . 4122 1 15 . 1 1 2 2 ILE HG21 H 1 0.92 0.01 . 1 . . . . . . . . 4122 1 16 . 1 1 2 2 ILE HG22 H 1 0.92 0.01 . 1 . . . . . . . . 4122 1 17 . 1 1 2 2 ILE HG23 H 1 0.92 0.01 . 1 . . . . . . . . 4122 1 18 . 1 1 2 2 ILE N N 15 118.90 0.05 . 1 . . . . . . . . 4122 1 19 . 1 1 3 3 ARG C C 13 176.01 0.05 . 1 . . . . . . . . 4122 1 20 . 1 1 3 3 ARG CA C 13 55.89 0.05 . 1 . . . . . . . . 4122 1 21 . 1 1 3 3 ARG CB C 13 30.46 0.05 . 1 . . . . . . . . 4122 1 22 . 1 1 3 3 ARG CD C 13 42.87 0.05 . 1 . . . . . . . . 4122 1 23 . 1 1 3 3 ARG CG C 13 25.99 0.05 . 1 . . . . . . . . 4122 1 24 . 1 1 3 3 ARG HA H 1 4.30 0.01 . 1 . . . . . . . . 4122 1 25 . 1 1 3 3 ARG HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4122 1 26 . 1 1 3 3 ARG HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4122 1 27 . 1 1 3 3 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 4122 1 28 . 1 1 3 3 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 4122 1 29 . 1 1 3 3 ARG HG2 H 1 1.61 0.01 . 1 . . . . . . . . 4122 1 30 . 1 1 3 3 ARG HG3 H 1 1.61 0.01 . 1 . . . . . . . . 4122 1 31 . 1 1 3 3 ARG N N 15 123.18 0.05 . 1 . . . . . . . . 4122 1 32 . 1 1 4 4 GLU C C 13 175.80 0.05 . 1 . . . . . . . . 4122 1 33 . 1 1 4 4 GLU CA C 13 56.08 0.05 . 1 . . . . . . . . 4122 1 34 . 1 1 4 4 GLU CB C 13 29.98 0.05 . 1 . . . . . . . . 4122 1 35 . 1 1 4 4 GLU CG C 13 35.98 0.05 . 1 . . . . . . . . 4122 1 36 . 1 1 4 4 GLU H H 1 8.49 0.01 . 1 . . . . . . . . 4122 1 37 . 1 1 4 4 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 4122 1 38 . 1 1 4 4 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4122 1 39 . 1 1 4 4 GLU HB3 H 1 2.03 0.01 . 2 . . . . . . . . 4122 1 40 . 1 1 4 4 GLU HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4122 1 41 . 1 1 4 4 GLU HG3 H 1 2.25 0.01 . 1 . . . . . . . . 4122 1 42 . 1 1 4 4 GLU N N 15 121.19 0.05 . 1 . . . . . . . . 4122 1 43 . 1 1 5 5 ALA C C 13 173.83 0.05 . 1 . . . . . . . . 4122 1 44 . 1 1 5 5 ALA CA C 13 52.68 0.05 . 1 . . . . . . . . 4122 1 45 . 1 1 5 5 ALA CB C 13 18.70 0.05 . 1 . . . . . . . . 4122 1 46 . 1 1 5 5 ALA H H 1 8.43 0.01 . 1 . . . . . . . . 4122 1 47 . 1 1 5 5 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . 4122 1 48 . 1 1 5 5 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 4122 1 49 . 1 1 5 5 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 4122 1 50 . 1 1 5 5 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 4122 1 51 . 1 1 5 5 ALA N N 15 124.27 0.05 . 1 . . . . . . . . 4122 1 52 . 1 1 6 6 GLY C C 13 177.57 0.05 . 1 . . . . . . . . 4122 1 53 . 1 1 6 6 GLY CA C 13 44.89 0.05 . 1 . . . . . . . . 4122 1 54 . 1 1 6 6 GLY H H 1 8.54 0.01 . 1 . . . . . . . . 4122 1 55 . 1 1 6 6 GLY HA2 H 1 3.99 0.01 . 1 . . . . . . . . 4122 1 56 . 1 1 6 6 GLY HA3 H 1 3.99 0.01 . 1 . . . . . . . . 4122 1 57 . 1 1 6 6 GLY N N 15 108.82 0.05 . 1 . . . . . . . . 4122 1 58 . 1 1 7 7 SER C C 13 177.56 0.05 . 1 . . . . . . . . 4122 1 59 . 1 1 7 7 SER CA C 13 58.01 0.05 . 1 . . . . . . . . 4122 1 60 . 1 1 7 7 SER CB C 13 63.61 0.05 . 1 . . . . . . . . 4122 1 61 . 1 1 7 7 SER H H 1 8.08 0.01 . 1 . . . . . . . . 4122 1 62 . 1 1 7 7 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 4122 1 63 . 1 1 7 7 SER HB2 H 1 3.85 0.01 . 1 . . . . . . . . 4122 1 64 . 1 1 7 7 SER HB3 H 1 3.85 0.01 . 1 . . . . . . . . 4122 1 65 . 1 1 7 7 SER N N 15 114.10 0.05 . 1 . . . . . . . . 4122 1 66 . 1 1 8 8 GLU C C 13 176.06 0.05 . 1 . . . . . . . . 4122 1 67 . 1 1 8 8 GLU CA C 13 56.07 0.05 . 1 . . . . . . . . 4122 1 68 . 1 1 8 8 GLU CB C 13 30.13 0.05 . 1 . . . . . . . . 4122 1 69 . 1 1 8 8 GLU CG C 13 35.97 0.05 . 1 . . . . . . . . 4122 1 70 . 1 1 8 8 GLU H H 1 8.51 0.01 . 1 . . . . . . . . 4122 1 71 . 1 1 8 8 GLU HA H 1 4.32 0.01 . 1 . . . . . . . . 4122 1 72 . 1 1 8 8 GLU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4122 1 73 . 1 1 8 8 GLU HB3 H 1 2.07 0.01 . 2 . . . . . . . . 4122 1 74 . 1 1 8 8 GLU HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4122 1 75 . 1 1 8 8 GLU HG3 H 1 2.25 0.01 . 1 . . . . . . . . 4122 1 76 . 1 1 8 8 GLU N N 15 121.05 0.05 . 1 . . . . . . . . 4122 1 77 . 1 1 9 9 ASP C C 13 176.29 0.05 . 1 . . . . . . . . 4122 1 78 . 1 1 9 9 ASP CA C 13 54.40 0.05 . 1 . . . . . . . . 4122 1 79 . 1 1 9 9 ASP CB C 13 41.58 0.05 . 1 . . . . . . . . 4122 1 80 . 1 1 9 9 ASP H H 1 8.18 0.01 . 1 . . . . . . . . 4122 1 81 . 1 1 9 9 ASP HA H 1 4.50 0.01 . 1 . . . . . . . . 4122 1 82 . 1 1 9 9 ASP HB2 H 1 2.47 0.01 . 1 . . . . . . . . 4122 1 83 . 1 1 9 9 ASP HB3 H 1 2.47 0.01 . 1 . . . . . . . . 4122 1 84 . 1 1 9 9 ASP N N 15 119.74 0.05 . 1 . . . . . . . . 4122 1 85 . 1 1 10 10 ILE C C 13 177.92 0.05 . 1 . . . . . . . . 4122 1 86 . 1 1 10 10 ILE CA C 13 60.79 0.05 . 1 . . . . . . . . 4122 1 87 . 1 1 10 10 ILE CB C 13 37.97 0.05 . 1 . . . . . . . . 4122 1 88 . 1 1 10 10 ILE CD1 C 13 12.18 0.05 . 1 . . . . . . . . 4122 1 89 . 1 1 10 10 ILE CG1 C 13 26.68 0.01 . 1 . . . . . . . . 4122 1 90 . 1 1 10 10 ILE CG2 C 13 16.94 0.05 . 1 . . . . . . . . 4122 1 91 . 1 1 10 10 ILE H H 1 8.81 0.01 . 1 . . . . . . . . 4122 1 92 . 1 1 10 10 ILE HA H 1 4.00 0.01 . 1 . . . . . . . . 4122 1 93 . 1 1 10 10 ILE HB H 1 1.81 0.01 . 1 . . . . . . . . 4122 1 94 . 1 1 10 10 ILE HD11 H 1 0.70 0.01 . 1 . . . . . . . . 4122 1 95 . 1 1 10 10 ILE HD12 H 1 0.70 0.01 . 1 . . . . . . . . 4122 1 96 . 1 1 10 10 ILE HD13 H 1 0.70 0.01 . 1 . . . . . . . . 4122 1 97 . 1 1 10 10 ILE HG12 H 1 1.05 0.01 . 2 . . . . . . . . 4122 1 98 . 1 1 10 10 ILE HG13 H 1 1.51 0.01 . 2 . . . . . . . . 4122 1 99 . 1 1 10 10 ILE HG21 H 1 0.71 0.01 . 1 . . . . . . . . 4122 1 100 . 1 1 10 10 ILE HG22 H 1 0.71 0.01 . 1 . . . . . . . . 4122 1 101 . 1 1 10 10 ILE HG23 H 1 0.71 0.01 . 1 . . . . . . . . 4122 1 102 . 1 1 10 10 ILE N N 15 122.41 0.05 . 1 . . . . . . . . 4122 1 103 . 1 1 11 11 ILE C C 13 175.42 0.05 . 1 . . . . . . . . 4122 1 104 . 1 1 11 11 ILE CA C 13 58.88 0.05 . 1 . . . . . . . . 4122 1 105 . 1 1 11 11 ILE CB C 13 38.02 0.05 . 1 . . . . . . . . 4122 1 106 . 1 1 11 11 ILE CD1 C 13 11.80 0.05 . 1 . . . . . . . . 4122 1 107 . 1 1 11 11 ILE CG1 C 13 27.54 0.01 . 1 . . . . . . . . 4122 1 108 . 1 1 11 11 ILE CG2 C 13 17.39 0.05 . 1 . . . . . . . . 4122 1 109 . 1 1 11 11 ILE H H 1 8.20 0.01 . 1 . . . . . . . . 4122 1 110 . 1 1 11 11 ILE HA H 1 5.01 0.01 . 1 . . . . . . . . 4122 1 111 . 1 1 11 11 ILE HB H 1 1.80 0.01 . 1 . . . . . . . . 4122 1 112 . 1 1 11 11 ILE HD11 H 1 0.78 0.01 . 1 . . . . . . . . 4122 1 113 . 1 1 11 11 ILE HD12 H 1 0.78 0.01 . 1 . . . . . . . . 4122 1 114 . 1 1 11 11 ILE HD13 H 1 0.78 0.01 . 1 . . . . . . . . 4122 1 115 . 1 1 11 11 ILE HG12 H 1 1.18 0.01 . 2 . . . . . . . . 4122 1 116 . 1 1 11 11 ILE HG13 H 1 1.47 0.01 . 2 . . . . . . . . 4122 1 117 . 1 1 11 11 ILE HG21 H 1 0.84 0.01 . 1 . . . . . . . . 4122 1 118 . 1 1 11 11 ILE HG22 H 1 0.84 0.01 . 1 . . . . . . . . 4122 1 119 . 1 1 11 11 ILE HG23 H 1 0.84 0.01 . 1 . . . . . . . . 4122 1 120 . 1 1 11 11 ILE N N 15 126.18 0.05 . 1 . . . . . . . . 4122 1 121 . 1 1 12 12 VAL C C 13 178.61 0.05 . 1 . . . . . . . . 4122 1 122 . 1 1 12 12 VAL CA C 13 57.46 0.05 . 1 . . . . . . . . 4122 1 123 . 1 1 12 12 VAL CB C 13 35.50 0.05 . 1 . . . . . . . . 4122 1 124 . 1 1 12 12 VAL CG1 C 13 21.38 0.05 . 1 . . . . . . . . 4122 1 125 . 1 1 12 12 VAL CG2 C 13 18.38 0.05 . 1 . . . . . . . . 4122 1 126 . 1 1 12 12 VAL H H 1 9.15 0.01 . 1 . . . . . . . . 4122 1 127 . 1 1 12 12 VAL HA H 1 5.24 0.01 . 1 . . . . . . . . 4122 1 128 . 1 1 12 12 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 4122 1 129 . 1 1 12 12 VAL HG11 H 1 0.82 0.01 . 1 . . . . . . . . 4122 1 130 . 1 1 12 12 VAL HG12 H 1 0.82 0.01 . 1 . . . . . . . . 4122 1 131 . 1 1 12 12 VAL HG13 H 1 0.82 0.01 . 1 . . . . . . . . 4122 1 132 . 1 1 12 12 VAL HG21 H 1 0.59 0.01 . 1 . . . . . . . . 4122 1 133 . 1 1 12 12 VAL HG22 H 1 0.59 0.01 . 1 . . . . . . . . 4122 1 134 . 1 1 12 12 VAL HG23 H 1 0.59 0.01 . 1 . . . . . . . . 4122 1 135 . 1 1 12 12 VAL N N 15 117.07 0.05 . 1 . . . . . . . . 4122 1 136 . 1 1 13 13 VAL C C 13 177.64 0.05 . 1 . . . . . . . . 4122 1 137 . 1 1 13 13 VAL CA C 13 57.75 0.05 . 1 . . . . . . . . 4122 1 138 . 1 1 13 13 VAL CB C 13 34.90 0.05 . 1 . . . . . . . . 4122 1 139 . 1 1 13 13 VAL CG1 C 13 19.07 0.05 . 1 . . . . . . . . 4122 1 140 . 1 1 13 13 VAL CG2 C 13 21.49 0.05 . 1 . . . . . . . . 4122 1 141 . 1 1 13 13 VAL H H 1 9.13 0.01 . 1 . . . . . . . . 4122 1 142 . 1 1 13 13 VAL HA H 1 5.08 0.01 . 1 . . . . . . . . 4122 1 143 . 1 1 13 13 VAL HB H 1 1.73 0.01 . 1 . . . . . . . . 4122 1 144 . 1 1 13 13 VAL HG11 H 1 0.82 0.01 . 1 . . . . . . . . 4122 1 145 . 1 1 13 13 VAL HG12 H 1 0.82 0.01 . 1 . . . . . . . . 4122 1 146 . 1 1 13 13 VAL HG13 H 1 0.82 0.01 . 1 . . . . . . . . 4122 1 147 . 1 1 13 13 VAL HG21 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 148 . 1 1 13 13 VAL HG22 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 149 . 1 1 13 13 VAL HG23 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 150 . 1 1 13 13 VAL N N 15 117.04 0.05 . 1 . . . . . . . . 4122 1 151 . 1 1 14 14 ALA C C 13 172.89 0.05 . 1 . . . . . . . . 4122 1 152 . 1 1 14 14 ALA CA C 13 52.14 0.05 . 1 . . . . . . . . 4122 1 153 . 1 1 14 14 ALA CB C 13 21.53 0.05 . 1 . . . . . . . . 4122 1 154 . 1 1 14 14 ALA H H 1 8.44 0.01 . 1 . . . . . . . . 4122 1 155 . 1 1 14 14 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . 4122 1 156 . 1 1 14 14 ALA HB1 H 1 1.64 0.01 . 1 . . . . . . . . 4122 1 157 . 1 1 14 14 ALA HB2 H 1 1.64 0.01 . 1 . . . . . . . . 4122 1 158 . 1 1 14 14 ALA HB3 H 1 1.64 0.01 . 1 . . . . . . . . 4122 1 159 . 1 1 14 14 ALA N N 15 125.13 0.05 . 1 . . . . . . . . 4122 1 160 . 1 1 15 15 LEU C C 13 177.15 0.05 . 1 . . . . . . . . 4122 1 161 . 1 1 15 15 LEU CA C 13 55.26 0.05 . 1 . . . . . . . . 4122 1 162 . 1 1 15 15 LEU CB C 13 42.37 0.05 . 1 . . . . . . . . 4122 1 163 . 1 1 15 15 LEU CD1 C 13 21.40 0.05 . 2 . . . . . . . . 4122 1 164 . 1 1 15 15 LEU CD2 C 13 25.99 0.05 . 2 . . . . . . . . 4122 1 165 . 1 1 15 15 LEU CG C 13 26.65 0.05 . 1 . . . . . . . . 4122 1 166 . 1 1 15 15 LEU H H 1 9.48 0.01 . 1 . . . . . . . . 4122 1 167 . 1 1 15 15 LEU HA H 1 3.94 0.01 . 1 . . . . . . . . 4122 1 168 . 1 1 15 15 LEU HB2 H 1 0.63 0.01 . 1 . . . . . . . . 4122 1 169 . 1 1 15 15 LEU HB3 H 1 0.94 0.01 . 1 . . . . . . . . 4122 1 170 . 1 1 15 15 LEU HD11 H 1 0.61 0.01 . 1 . . . . . . . . 4122 1 171 . 1 1 15 15 LEU HD12 H 1 0.61 0.01 . 1 . . . . . . . . 4122 1 172 . 1 1 15 15 LEU HD13 H 1 0.61 0.01 . 1 . . . . . . . . 4122 1 173 . 1 1 15 15 LEU HD21 H 1 0.61 0.01 . 1 . . . . . . . . 4122 1 174 . 1 1 15 15 LEU HD22 H 1 0.61 0.01 . 1 . . . . . . . . 4122 1 175 . 1 1 15 15 LEU HD23 H 1 0.61 0.01 . 1 . . . . . . . . 4122 1 176 . 1 1 15 15 LEU HG H 1 1.32 0.01 . 1 . . . . . . . . 4122 1 177 . 1 1 15 15 LEU N N 15 124.96 0.05 . 1 . . . . . . . . 4122 1 178 . 1 1 16 16 TYR C C 13 178.42 0.05 . 1 . . . . . . . . 4122 1 179 . 1 1 16 16 TYR CA C 13 53.66 0.05 . 1 . . . . . . . . 4122 1 180 . 1 1 16 16 TYR CB C 13 42.62 0.05 . 1 . . . . . . . . 4122 1 181 . 1 1 16 16 TYR CD1 C 13 133.80 0.05 . 1 . . . . . . . . 4122 1 182 . 1 1 16 16 TYR CD2 C 13 133.80 0.05 . 1 . . . . . . . . 4122 1 183 . 1 1 16 16 TYR CE1 C 13 117.07 0.05 . 1 . . . . . . . . 4122 1 184 . 1 1 16 16 TYR CE2 C 13 117.07 0.05 . 1 . . . . . . . . 4122 1 185 . 1 1 16 16 TYR H H 1 7.16 0.01 . 1 . . . . . . . . 4122 1 186 . 1 1 16 16 TYR HA H 1 4.80 0.01 . 1 . . . . . . . . 4122 1 187 . 1 1 16 16 TYR HB2 H 1 3.27 0.01 . 1 . . . . . . . . 4122 1 188 . 1 1 16 16 TYR HB3 H 1 2.36 0.01 . 1 . . . . . . . . 4122 1 189 . 1 1 16 16 TYR HD1 H 1 6.66 0.01 . 1 . . . . . . . . 4122 1 190 . 1 1 16 16 TYR HD2 H 1 6.66 0.01 . 1 . . . . . . . . 4122 1 191 . 1 1 16 16 TYR HE1 H 1 6.59 0.01 . 1 . . . . . . . . 4122 1 192 . 1 1 16 16 TYR HE2 H 1 6.59 0.01 . 1 . . . . . . . . 4122 1 193 . 1 1 16 16 TYR N N 15 111.17 0.05 . 1 . . . . . . . . 4122 1 194 . 1 1 17 17 ASP C C 13 176.33 0.05 . 1 . . . . . . . . 4122 1 195 . 1 1 17 17 ASP CA C 13 54.25 0.05 . 1 . . . . . . . . 4122 1 196 . 1 1 17 17 ASP CB C 13 41.79 0.05 . 1 . . . . . . . . 4122 1 197 . 1 1 17 17 ASP H H 1 8.35 0.01 . 1 . . . . . . . . 4122 1 198 . 1 1 17 17 ASP HA H 1 4.71 0.01 . 1 . . . . . . . . 4122 1 199 . 1 1 17 17 ASP HB2 H 1 2.83 0.01 . 1 . . . . . . . . 4122 1 200 . 1 1 17 17 ASP HB3 H 1 2.67 0.01 . 1 . . . . . . . . 4122 1 201 . 1 1 17 17 ASP N N 15 116.37 0.05 . 1 . . . . . . . . 4122 1 202 . 1 1 18 18 TYR CA C 13 57.82 0.05 . 1 . . . . . . . . 4122 1 203 . 1 1 18 18 TYR CB C 13 41.65 0.05 . 1 . . . . . . . . 4122 1 204 . 1 1 18 18 TYR CD1 C 13 133.77 0.05 . 1 . . . . . . . . 4122 1 205 . 1 1 18 18 TYR CD2 C 13 133.77 0.05 . 1 . . . . . . . . 4122 1 206 . 1 1 18 18 TYR CE1 C 13 117.73 0.05 . 1 . . . . . . . . 4122 1 207 . 1 1 18 18 TYR CE2 C 13 117.73 0.05 . 1 . . . . . . . . 4122 1 208 . 1 1 18 18 TYR H H 1 8.58 0.01 . 1 . . . . . . . . 4122 1 209 . 1 1 18 18 TYR HA H 1 4.60 0.01 . 1 . . . . . . . . 4122 1 210 . 1 1 18 18 TYR HB2 H 1 2.31 0.01 . 1 . . . . . . . . 4122 1 211 . 1 1 18 18 TYR HB3 H 1 0.75 0.01 . 1 . . . . . . . . 4122 1 212 . 1 1 18 18 TYR HD1 H 1 7.02 0.01 . 1 . . . . . . . . 4122 1 213 . 1 1 18 18 TYR HD2 H 1 7.02 0.01 . 1 . . . . . . . . 4122 1 214 . 1 1 18 18 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . 4122 1 215 . 1 1 18 18 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . 4122 1 216 . 1 1 18 18 TYR N N 15 119.25 0.05 . 1 . . . . . . . . 4122 1 217 . 1 1 19 19 GLU CA C 13 53.38 0.05 . 1 . . . . . . . . 4122 1 218 . 1 1 19 19 GLU CB C 13 29.78 0.05 . 1 . . . . . . . . 4122 1 219 . 1 1 19 19 GLU CG C 13 35.29 0.05 . 1 . . . . . . . . 4122 1 220 . 1 1 19 19 GLU H H 1 7.30 0.01 . 1 . . . . . . . . 4122 1 221 . 1 1 19 19 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 4122 1 222 . 1 1 19 19 GLU HB2 H 1 1.52 0.01 . 1 . . . . . . . . 4122 1 223 . 1 1 19 19 GLU HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4122 1 224 . 1 1 19 19 GLU HG2 H 1 1.89 0.01 . 1 . . . . . . . . 4122 1 225 . 1 1 19 19 GLU HG3 H 1 1.89 0.01 . 1 . . . . . . . . 4122 1 226 . 1 1 19 19 GLU N N 15 127.26 0.05 . 1 . . . . . . . . 4122 1 227 . 1 1 20 20 ALA CA C 13 53.21 0.05 . 1 . . . . . . . . 4122 1 228 . 1 1 20 20 ALA CB C 13 19.89 0.05 . 1 . . . . . . . . 4122 1 229 . 1 1 20 20 ALA H H 1 7.97 0.01 . 1 . . . . . . . . 4122 1 230 . 1 1 20 20 ALA HA H 1 3.78 0.01 . 1 . . . . . . . . 4122 1 231 . 1 1 20 20 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 4122 1 232 . 1 1 20 20 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 4122 1 233 . 1 1 20 20 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 4122 1 234 . 1 1 20 20 ALA N N 15 124.32 0.05 . 1 . . . . . . . . 4122 1 235 . 1 1 21 21 ILE CA C 13 61.90 0.05 . 1 . . . . . . . . 4122 1 236 . 1 1 21 21 ILE CB C 13 38.30 0.05 . 1 . . . . . . . . 4122 1 237 . 1 1 21 21 ILE CD1 C 13 13.41 0.05 . 1 . . . . . . . . 4122 1 238 . 1 1 21 21 ILE CG1 C 13 26.80 0.01 . 1 . . . . . . . . 4122 1 239 . 1 1 21 21 ILE CG2 C 13 17.13 0.05 . 1 . . . . . . . . 4122 1 240 . 1 1 21 21 ILE HA H 1 3.64 0.01 . 1 . . . . . . . . 4122 1 241 . 1 1 21 21 ILE HB H 1 1.95 0.01 . 1 . . . . . . . . 4122 1 242 . 1 1 21 21 ILE HD11 H 1 0.92 0.01 . 1 . . . . . . . . 4122 1 243 . 1 1 21 21 ILE HD12 H 1 0.92 0.01 . 1 . . . . . . . . 4122 1 244 . 1 1 21 21 ILE HD13 H 1 0.92 0.01 . 1 . . . . . . . . 4122 1 245 . 1 1 21 21 ILE HG12 H 1 1.24 0.01 . 2 . . . . . . . . 4122 1 246 . 1 1 21 21 ILE HG13 H 1 1.44 0.01 . 2 . . . . . . . . 4122 1 247 . 1 1 21 21 ILE HG21 H 1 0.97 0.01 . 1 . . . . . . . . 4122 1 248 . 1 1 21 21 ILE HG22 H 1 0.97 0.01 . 1 . . . . . . . . 4122 1 249 . 1 1 21 21 ILE HG23 H 1 0.97 0.01 . 1 . . . . . . . . 4122 1 250 . 1 1 22 22 HIS CA C 13 57.60 0.05 . 1 . . . . . . . . 4122 1 251 . 1 1 22 22 HIS CB C 13 28.74 0.05 . 1 . . . . . . . . 4122 1 252 . 1 1 22 22 HIS CD2 C 13 127.65 0.05 . 1 . . . . . . . . 4122 1 253 . 1 1 22 22 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4122 1 254 . 1 1 22 22 HIS HB2 H 1 3.29 0.01 . 2 . . . . . . . . 4122 1 255 . 1 1 22 22 HIS HB3 H 1 3.47 0.01 . 2 . . . . . . . . 4122 1 256 . 1 1 22 22 HIS HD2 H 1 7.30 0.01 . 1 . . . . . . . . 4122 1 257 . 1 1 23 23 HIS CA C 13 59.04 0.05 . 1 . . . . . . . . 4122 1 258 . 1 1 23 23 HIS CB C 13 29.76 0.05 . 1 . . . . . . . . 4122 1 259 . 1 1 23 23 HIS CD2 C 13 126.84 0.05 . 1 . . . . . . . . 4122 1 260 . 1 1 23 23 HIS HA H 1 4.36 0.01 . 1 . . . . . . . . 4122 1 261 . 1 1 23 23 HIS HB2 H 1 3.11 0.01 . 2 . . . . . . . . 4122 1 262 . 1 1 23 23 HIS HB3 H 1 3.19 0.01 . 2 . . . . . . . . 4122 1 263 . 1 1 23 23 HIS HD2 H 1 7.06 0.01 . 1 . . . . . . . . 4122 1 264 . 1 1 24 24 GLU C C 13 175.73 0.05 . 1 . . . . . . . . 4122 1 265 . 1 1 24 24 GLU CA C 13 56.46 0.05 . 1 . . . . . . . . 4122 1 266 . 1 1 24 24 GLU CB C 13 29.03 0.05 . 1 . . . . . . . . 4122 1 267 . 1 1 24 24 GLU CG C 13 36.57 0.05 . 1 . . . . . . . . 4122 1 268 . 1 1 24 24 GLU H H 1 9.01 0.01 . 1 . . . . . . . . 4122 1 269 . 1 1 24 24 GLU HA H 1 4.46 0.01 . 1 . . . . . . . . 4122 1 270 . 1 1 24 24 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 4122 1 271 . 1 1 24 24 GLU HB3 H 1 2.37 0.01 . 2 . . . . . . . . 4122 1 272 . 1 1 24 24 GLU HG2 H 1 2.10 0.01 . 2 . . . . . . . . 4122 1 273 . 1 1 24 24 GLU HG3 H 1 2.27 0.01 . 2 . . . . . . . . 4122 1 274 . 1 1 24 24 GLU N N 15 115.14 0.05 . 1 . . . . . . . . 4122 1 275 . 1 1 25 25 ASP C C 13 176.05 0.05 . 1 . . . . . . . . 4122 1 276 . 1 1 25 25 ASP CA C 13 54.24 0.05 . 1 . . . . . . . . 4122 1 277 . 1 1 25 25 ASP CB C 13 42.44 0.05 . 1 . . . . . . . . 4122 1 278 . 1 1 25 25 ASP H H 1 7.77 0.01 . 1 . . . . . . . . 4122 1 279 . 1 1 25 25 ASP HA H 1 5.42 0.01 . 1 . . . . . . . . 4122 1 280 . 1 1 25 25 ASP HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4122 1 281 . 1 1 25 25 ASP HB3 H 1 3.12 0.01 . 1 . . . . . . . . 4122 1 282 . 1 1 25 25 ASP N N 15 120.70 0.05 . 1 . . . . . . . . 4122 1 283 . 1 1 26 26 LEU C C 13 176.80 0.05 . 1 . . . . . . . . 4122 1 284 . 1 1 26 26 LEU CA C 13 53.64 0.05 . 1 . . . . . . . . 4122 1 285 . 1 1 26 26 LEU CB C 13 44.26 0.05 . 1 . . . . . . . . 4122 1 286 . 1 1 26 26 LEU CD1 C 13 24.65 0.05 . 2 . . . . . . . . 4122 1 287 . 1 1 26 26 LEU CD2 C 13 24.83 0.05 . 2 . . . . . . . . 4122 1 288 . 1 1 26 26 LEU CG C 13 26.23 0.05 . 1 . . . . . . . . 4122 1 289 . 1 1 26 26 LEU H H 1 9.02 0.01 . 1 . . . . . . . . 4122 1 290 . 1 1 26 26 LEU HA H 1 4.59 0.01 . 1 . . . . . . . . 4122 1 291 . 1 1 26 26 LEU HB2 H 1 1.80 0.01 . 1 . . . . . . . . 4122 1 292 . 1 1 26 26 LEU HB3 H 1 1.04 0.01 . 1 . . . . . . . . 4122 1 293 . 1 1 26 26 LEU HD11 H 1 0.77 0.01 . 2 . . . . . . . . 4122 1 294 . 1 1 26 26 LEU HD12 H 1 0.77 0.01 . 2 . . . . . . . . 4122 1 295 . 1 1 26 26 LEU HD13 H 1 0.77 0.01 . 2 . . . . . . . . 4122 1 296 . 1 1 26 26 LEU HD21 H 1 0.72 0.01 . 2 . . . . . . . . 4122 1 297 . 1 1 26 26 LEU HD22 H 1 0.72 0.01 . 2 . . . . . . . . 4122 1 298 . 1 1 26 26 LEU HD23 H 1 0.72 0.01 . 2 . . . . . . . . 4122 1 299 . 1 1 26 26 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 4122 1 300 . 1 1 26 26 LEU N N 15 122.72 0.05 . 1 . . . . . . . . 4122 1 301 . 1 1 27 27 SER C C 13 177.85 0.05 . 1 . . . . . . . . 4122 1 302 . 1 1 27 27 SER CA C 13 58.02 0.05 . 1 . . . . . . . . 4122 1 303 . 1 1 27 27 SER CB C 13 64.30 0.05 . 1 . . . . . . . . 4122 1 304 . 1 1 27 27 SER H H 1 7.76 0.01 . 1 . . . . . . . . 4122 1 305 . 1 1 27 27 SER HA H 1 4.78 0.01 . 1 . . . . . . . . 4122 1 306 . 1 1 27 27 SER HB2 H 1 4.01 0.01 . 1 . . . . . . . . 4122 1 307 . 1 1 27 27 SER HB3 H 1 3.77 0.01 . 1 . . . . . . . . 4122 1 308 . 1 1 27 27 SER N N 15 115.11 0.05 . 1 . . . . . . . . 4122 1 309 . 1 1 28 28 PHE C C 13 178.43 0.05 . 1 . . . . . . . . 4122 1 310 . 1 1 28 28 PHE CA C 13 56.20 0.05 . 1 . . . . . . . . 4122 1 311 . 1 1 28 28 PHE CB C 13 40.27 0.05 . 1 . . . . . . . . 4122 1 312 . 1 1 28 28 PHE CD1 C 13 134.00 0.05 . 1 . . . . . . . . 4122 1 313 . 1 1 28 28 PHE CD2 C 13 134.00 0.05 . 1 . . . . . . . . 4122 1 314 . 1 1 28 28 PHE CE1 C 13 131.42 0.05 . 1 . . . . . . . . 4122 1 315 . 1 1 28 28 PHE CE2 C 13 131.42 0.05 . 1 . . . . . . . . 4122 1 316 . 1 1 28 28 PHE CZ C 13 128.40 0.05 . 1 . . . . . . . . 4122 1 317 . 1 1 28 28 PHE H H 1 8.79 0.01 . 1 . . . . . . . . 4122 1 318 . 1 1 28 28 PHE HA H 1 4.91 0.01 . 1 . . . . . . . . 4122 1 319 . 1 1 28 28 PHE HB2 H 1 3.39 0.01 . 2 . . . . . . . . 4122 1 320 . 1 1 28 28 PHE HB3 H 1 3.30 0.01 . 2 . . . . . . . . 4122 1 321 . 1 1 28 28 PHE HD1 H 1 7.05 0.01 . 1 . . . . . . . . 4122 1 322 . 1 1 28 28 PHE HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4122 1 323 . 1 1 28 28 PHE HE1 H 1 7.46 0.01 . 1 . . . . . . . . 4122 1 324 . 1 1 28 28 PHE HE2 H 1 7.46 0.01 . 1 . . . . . . . . 4122 1 325 . 1 1 28 28 PHE HZ H 1 6.82 0.01 . 1 . . . . . . . . 4122 1 326 . 1 1 28 28 PHE N N 15 115.73 0.05 . 1 . . . . . . . . 4122 1 327 . 1 1 29 29 GLN C C 13 176.93 0.05 . 1 . . . . . . . . 4122 1 328 . 1 1 29 29 GLN CA C 13 53.38 0.05 . 1 . . . . . . . . 4122 1 329 . 1 1 29 29 GLN CB C 13 32.48 0.05 . 1 . . . . . . . . 4122 1 330 . 1 1 29 29 GLN CG C 13 34.77 0.05 . 1 . . . . . . . . 4122 1 331 . 1 1 29 29 GLN H H 1 9.08 0.01 . 1 . . . . . . . . 4122 1 332 . 1 1 29 29 GLN HA H 1 5.05 0.01 . 1 . . . . . . . . 4122 1 333 . 1 1 29 29 GLN HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4122 1 334 . 1 1 29 29 GLN HB3 H 1 2.10 0.01 . 2 . . . . . . . . 4122 1 335 . 1 1 29 29 GLN HE21 H 1 7.68 0.01 . 1 . . . . . . . . 4122 1 336 . 1 1 29 29 GLN HE22 H 1 6.77 0.01 . 1 . . . . . . . . 4122 1 337 . 1 1 29 29 GLN HG2 H 1 2.35 0.01 . 1 . . . . . . . . 4122 1 338 . 1 1 29 29 GLN HG3 H 1 2.35 0.01 . 1 . . . . . . . . 4122 1 339 . 1 1 29 29 GLN N N 15 118.84 0.05 . 1 . . . . . . . . 4122 1 340 . 1 1 29 29 GLN NE2 N 15 111.15 0.05 . 1 . . . . . . . . 4122 1 341 . 1 1 30 30 LYS C C 13 174.98 0.05 . 1 . . . . . . . . 4122 1 342 . 1 1 30 30 LYS CA C 13 58.48 0.05 . 1 . . . . . . . . 4122 1 343 . 1 1 30 30 LYS CB C 13 32.39 0.05 . 1 . . . . . . . . 4122 1 344 . 1 1 30 30 LYS CD C 13 29.30 0.05 . 1 . . . . . . . . 4122 1 345 . 1 1 30 30 LYS CE C 13 41.54 0.05 . 1 . . . . . . . . 4122 1 346 . 1 1 30 30 LYS CG C 13 24.27 0.05 . 1 . . . . . . . . 4122 1 347 . 1 1 30 30 LYS H H 1 9.27 0.01 . 1 . . . . . . . . 4122 1 348 . 1 1 30 30 LYS HA H 1 3.39 0.01 . 1 . . . . . . . . 4122 1 349 . 1 1 30 30 LYS HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4122 1 350 . 1 1 30 30 LYS HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4122 1 351 . 1 1 30 30 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . 4122 1 352 . 1 1 30 30 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . 4122 1 353 . 1 1 30 30 LYS HE2 H 1 2.95 0.01 . 1 . . . . . . . . 4122 1 354 . 1 1 30 30 LYS HE3 H 1 2.95 0.01 . 1 . . . . . . . . 4122 1 355 . 1 1 30 30 LYS HG2 H 1 1.13 0.01 . 1 . . . . . . . . 4122 1 356 . 1 1 30 30 LYS HG3 H 1 1.13 0.01 . 1 . . . . . . . . 4122 1 357 . 1 1 30 30 LYS N N 15 120.95 0.05 . 1 . . . . . . . . 4122 1 358 . 1 1 31 31 GLY C C 13 177.58 0.05 . 1 . . . . . . . . 4122 1 359 . 1 1 31 31 GLY CA C 13 44.63 0.05 . 1 . . . . . . . . 4122 1 360 . 1 1 31 31 GLY H H 1 8.90 0.01 . 1 . . . . . . . . 4122 1 361 . 1 1 31 31 GLY HA2 H 1 3.43 0.01 . 2 . . . . . . . . 4122 1 362 . 1 1 31 31 GLY HA3 H 1 4.50 0.01 . 2 . . . . . . . . 4122 1 363 . 1 1 31 31 GLY N N 15 113.98 0.05 . 1 . . . . . . . . 4122 1 364 . 1 1 32 32 ASP C C 13 176.30 0.05 . 1 . . . . . . . . 4122 1 365 . 1 1 32 32 ASP CA C 13 55.48 0.05 . 1 . . . . . . . . 4122 1 366 . 1 1 32 32 ASP CB C 13 41.10 0.05 . 1 . . . . . . . . 4122 1 367 . 1 1 32 32 ASP H H 1 8.61 0.01 . 1 . . . . . . . . 4122 1 368 . 1 1 32 32 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 4122 1 369 . 1 1 32 32 ASP HB2 H 1 2.65 0.01 . 1 . . . . . . . . 4122 1 370 . 1 1 32 32 ASP HB3 H 1 2.99 0.01 . 1 . . . . . . . . 4122 1 371 . 1 1 32 32 ASP N N 15 121.59 0.05 . 1 . . . . . . . . 4122 1 372 . 1 1 33 33 GLN C C 13 175.30 0.05 . 1 . . . . . . . . 4122 1 373 . 1 1 33 33 GLN CA C 13 54.27 0.05 . 1 . . . . . . . . 4122 1 374 . 1 1 33 33 GLN CB C 13 30.98 0.05 . 1 . . . . . . . . 4122 1 375 . 1 1 33 33 GLN CG C 13 34.28 0.05 . 1 . . . . . . . . 4122 1 376 . 1 1 33 33 GLN H H 1 8.45 0.01 . 1 . . . . . . . . 4122 1 377 . 1 1 33 33 GLN HA H 1 5.46 0.01 . 1 . . . . . . . . 4122 1 378 . 1 1 33 33 GLN HB2 H 1 1.96 0.01 . 1 . . . . . . . . 4122 1 379 . 1 1 33 33 GLN HB3 H 1 1.96 0.01 . 1 . . . . . . . . 4122 1 380 . 1 1 33 33 GLN HE21 H 1 7.22 0.01 . 1 . . . . . . . . 4122 1 381 . 1 1 33 33 GLN HE22 H 1 6.69 0.01 . 1 . . . . . . . . 4122 1 382 . 1 1 33 33 GLN HG2 H 1 2.07 0.01 . 2 . . . . . . . . 4122 1 383 . 1 1 33 33 GLN HG3 H 1 2.58 0.01 . 2 . . . . . . . . 4122 1 384 . 1 1 33 33 GLN N N 15 116.98 0.05 . 1 . . . . . . . . 4122 1 385 . 1 1 33 33 GLN NE2 N 15 108.15 0.05 . 1 . . . . . . . . 4122 1 386 . 1 1 34 34 MET C C 13 178.78 0.05 . 1 . . . . . . . . 4122 1 387 . 1 1 34 34 MET CA C 13 54.05 0.05 . 1 . . . . . . . . 4122 1 388 . 1 1 34 34 MET CB C 13 38.79 0.05 . 1 . . . . . . . . 4122 1 389 . 1 1 34 34 MET CE C 13 17.10 0.05 . 1 . . . . . . . . 4122 1 390 . 1 1 34 34 MET CG C 13 32.77 0.05 . 1 . . . . . . . . 4122 1 391 . 1 1 34 34 MET H H 1 9.13 0.01 . 1 . . . . . . . . 4122 1 392 . 1 1 34 34 MET HA H 1 5.11 0.01 . 1 . . . . . . . . 4122 1 393 . 1 1 34 34 MET HB2 H 1 1.73 0.01 . 1 . . . . . . . . 4122 1 394 . 1 1 34 34 MET HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4122 1 395 . 1 1 34 34 MET HE1 H 1 0.99 0.01 . 1 . . . . . . . . 4122 1 396 . 1 1 34 34 MET HE2 H 1 0.99 0.01 . 1 . . . . . . . . 4122 1 397 . 1 1 34 34 MET HE3 H 1 0.99 0.01 . 1 . . . . . . . . 4122 1 398 . 1 1 34 34 MET HG2 H 1 2.05 0.01 . 2 . . . . . . . . 4122 1 399 . 1 1 34 34 MET HG3 H 1 2.32 0.01 . 2 . . . . . . . . 4122 1 400 . 1 1 34 34 MET N N 15 119.91 0.05 . 1 . . . . . . . . 4122 1 401 . 1 1 35 35 VAL C C 13 176.09 0.05 . 1 . . . . . . . . 4122 1 402 . 1 1 35 35 VAL CA C 13 59.62 0.05 . 1 . . . . . . . . 4122 1 403 . 1 1 35 35 VAL CB C 13 33.93 0.05 . 1 . . . . . . . . 4122 1 404 . 1 1 35 35 VAL CG1 C 13 21.05 0.05 . 1 . . . . . . . . 4122 1 405 . 1 1 35 35 VAL CG2 C 13 22.65 0.05 . 1 . . . . . . . . 4122 1 406 . 1 1 35 35 VAL H H 1 8.89 0.01 . 1 . . . . . . . . 4122 1 407 . 1 1 35 35 VAL HA H 1 4.92 0.01 . 1 . . . . . . . . 4122 1 408 . 1 1 35 35 VAL HB H 1 1.83 0.01 . 1 . . . . . . . . 4122 1 409 . 1 1 35 35 VAL HG11 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 410 . 1 1 35 35 VAL HG12 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 411 . 1 1 35 35 VAL HG13 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 412 . 1 1 35 35 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 4122 1 413 . 1 1 35 35 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 4122 1 414 . 1 1 35 35 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 4122 1 415 . 1 1 35 35 VAL N N 15 118.45 0.05 . 1 . . . . . . . . 4122 1 416 . 1 1 36 36 VAL C C 13 177.04 0.05 . 1 . . . . . . . . 4122 1 417 . 1 1 36 36 VAL CA C 13 63.68 0.05 . 1 . . . . . . . . 4122 1 418 . 1 1 36 36 VAL CB C 13 31.96 0.05 . 1 . . . . . . . . 4122 1 419 . 1 1 36 36 VAL CG1 C 13 21.45 0.05 . 1 . . . . . . . . 4122 1 420 . 1 1 36 36 VAL CG2 C 13 24.01 0.05 . 1 . . . . . . . . 4122 1 421 . 1 1 36 36 VAL H H 1 8.82 0.01 . 1 . . . . . . . . 4122 1 422 . 1 1 36 36 VAL HA H 1 3.86 0.01 . 1 . . . . . . . . 4122 1 423 . 1 1 36 36 VAL HB H 1 1.84 0.01 . 1 . . . . . . . . 4122 1 424 . 1 1 36 36 VAL HG11 H 1 0.54 0.01 . 1 . . . . . . . . 4122 1 425 . 1 1 36 36 VAL HG12 H 1 0.54 0.01 . 1 . . . . . . . . 4122 1 426 . 1 1 36 36 VAL HG13 H 1 0.54 0.01 . 1 . . . . . . . . 4122 1 427 . 1 1 36 36 VAL HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4122 1 428 . 1 1 36 36 VAL HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4122 1 429 . 1 1 36 36 VAL HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4122 1 430 . 1 1 36 36 VAL N N 15 125.52 0.05 . 1 . . . . . . . . 4122 1 431 . 1 1 37 37 LEU C C 13 174.71 0.05 . 1 . . . . . . . . 4122 1 432 . 1 1 37 37 LEU CA C 13 55.12 0.05 . 1 . . . . . . . . 4122 1 433 . 1 1 37 37 LEU CB C 13 42.41 0.05 . 1 . . . . . . . . 4122 1 434 . 1 1 37 37 LEU CD1 C 13 21.96 0.05 . 2 . . . . . . . . 4122 1 435 . 1 1 37 37 LEU CD2 C 13 25.15 0.05 . 2 . . . . . . . . 4122 1 436 . 1 1 37 37 LEU CG C 13 27.04 0.05 . 1 . . . . . . . . 4122 1 437 . 1 1 37 37 LEU H H 1 9.19 0.01 . 1 . . . . . . . . 4122 1 438 . 1 1 37 37 LEU HA H 1 4.37 0.01 . 1 . . . . . . . . 4122 1 439 . 1 1 37 37 LEU HB2 H 1 1.24 0.01 . 2 . . . . . . . . 4122 1 440 . 1 1 37 37 LEU HB3 H 1 1.55 0.01 . 2 . . . . . . . . 4122 1 441 . 1 1 37 37 LEU HD11 H 1 0.69 0.01 . 2 . . . . . . . . 4122 1 442 . 1 1 37 37 LEU HD12 H 1 0.69 0.01 . 2 . . . . . . . . 4122 1 443 . 1 1 37 37 LEU HD13 H 1 0.69 0.01 . 2 . . . . . . . . 4122 1 444 . 1 1 37 37 LEU HD21 H 1 0.68 0.01 . 2 . . . . . . . . 4122 1 445 . 1 1 37 37 LEU HD22 H 1 0.68 0.01 . 2 . . . . . . . . 4122 1 446 . 1 1 37 37 LEU HD23 H 1 0.68 0.01 . 2 . . . . . . . . 4122 1 447 . 1 1 37 37 LEU HG H 1 1.53 0.01 . 1 . . . . . . . . 4122 1 448 . 1 1 37 37 LEU N N 15 126.73 0.05 . 1 . . . . . . . . 4122 1 449 . 1 1 38 38 GLU C C 13 177.82 0.05 . 1 . . . . . . . . 4122 1 450 . 1 1 38 38 GLU CA C 13 56.21 0.05 . 1 . . . . . . . . 4122 1 451 . 1 1 38 38 GLU CB C 13 33.40 0.05 . 1 . . . . . . . . 4122 1 452 . 1 1 38 38 GLU CG C 13 36.15 0.05 . 1 . . . . . . . . 4122 1 453 . 1 1 38 38 GLU H H 1 7.62 0.01 . 1 . . . . . . . . 4122 1 454 . 1 1 38 38 GLU HA H 1 4.31 0.01 . 1 . . . . . . . . 4122 1 455 . 1 1 38 38 GLU HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4122 1 456 . 1 1 38 38 GLU HB3 H 1 1.94 0.01 . 1 . . . . . . . . 4122 1 457 . 1 1 38 38 GLU HG2 H 1 2.17 0.01 . 1 . . . . . . . . 4122 1 458 . 1 1 38 38 GLU HG3 H 1 2.17 0.01 . 1 . . . . . . . . 4122 1 459 . 1 1 38 38 GLU N N 15 115.90 0.05 . 1 . . . . . . . . 4122 1 460 . 1 1 39 39 GLU C C 13 176.68 0.05 . 1 . . . . . . . . 4122 1 461 . 1 1 39 39 GLU CA C 13 54.05 0.05 . 1 . . . . . . . . 4122 1 462 . 1 1 39 39 GLU CB C 13 29.26 0.05 . 1 . . . . . . . . 4122 1 463 . 1 1 39 39 GLU CG C 13 34.89 0.05 . 1 . . . . . . . . 4122 1 464 . 1 1 39 39 GLU H H 1 8.64 0.01 . 1 . . . . . . . . 4122 1 465 . 1 1 39 39 GLU HA H 1 3.59 0.01 . 1 . . . . . . . . 4122 1 466 . 1 1 39 39 GLU HB2 H 1 1.27 0.01 . 2 . . . . . . . . 4122 1 467 . 1 1 39 39 GLU HB3 H 1 1.42 0.01 . 2 . . . . . . . . 4122 1 468 . 1 1 39 39 GLU HG2 H 1 0.85 0.01 . 2 . . . . . . . . 4122 1 469 . 1 1 39 39 GLU HG3 H 1 1.18 0.01 . 2 . . . . . . . . 4122 1 470 . 1 1 39 39 GLU N N 15 124.53 0.05 . 1 . . . . . . . . 4122 1 471 . 1 1 40 40 SER C C 13 177.40 0.05 . 1 . . . . . . . . 4122 1 472 . 1 1 40 40 SER CA C 13 56.65 0.05 . 1 . . . . . . . . 4122 1 473 . 1 1 40 40 SER CB C 13 63.23 0.05 . 1 . . . . . . . . 4122 1 474 . 1 1 40 40 SER H H 1 7.84 0.01 . 1 . . . . . . . . 4122 1 475 . 1 1 40 40 SER HA H 1 4.68 0.01 . 1 . . . . . . . . 4122 1 476 . 1 1 40 40 SER HB2 H 1 3.97 0.01 . 1 . . . . . . . . 4122 1 477 . 1 1 40 40 SER HB3 H 1 3.97 0.01 . 1 . . . . . . . . 4122 1 478 . 1 1 40 40 SER N N 15 116.50 0.05 . 1 . . . . . . . . 4122 1 479 . 1 1 41 41 GLY CA C 13 45.89 0.05 . 1 . . . . . . . . 4122 1 480 . 1 1 41 41 GLY H H 1 8.48 0.01 . 1 . . . . . . . . 4122 1 481 . 1 1 41 41 GLY HA2 H 1 3.90 0.01 . 2 . . . . . . . . 4122 1 482 . 1 1 41 41 GLY HA3 H 1 4.25 0.01 . 2 . . . . . . . . 4122 1 483 . 1 1 41 41 GLY N N 15 110.61 0.05 . 1 . . . . . . . . 4122 1 484 . 1 1 42 42 GLU C C 13 176.03 0.05 . 1 . . . . . . . . 4122 1 485 . 1 1 42 42 GLU CA C 13 57.69 0.05 . 1 . . . . . . . . 4122 1 486 . 1 1 42 42 GLU CB C 13 30.97 0.05 . 1 . . . . . . . . 4122 1 487 . 1 1 42 42 GLU CG C 13 36.40 0.05 . 1 . . . . . . . . 4122 1 488 . 1 1 42 42 GLU H H 1 8.88 0.01 . 1 . . . . . . . . 4122 1 489 . 1 1 42 42 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 4122 1 490 . 1 1 42 42 GLU HB2 H 1 1.87 0.01 . 2 . . . . . . . . 4122 1 491 . 1 1 42 42 GLU HB3 H 1 2.02 0.01 . 2 . . . . . . . . 4122 1 492 . 1 1 42 42 GLU HG2 H 1 2.18 0.01 . 1 . . . . . . . . 4122 1 493 . 1 1 42 42 GLU HG3 H 1 2.18 0.01 . 1 . . . . . . . . 4122 1 494 . 1 1 42 42 GLU N N 15 121.35 0.05 . 1 . . . . . . . . 4122 1 495 . 1 1 43 43 TRP C C 13 176.66 0.05 . 1 . . . . . . . . 4122 1 496 . 1 1 43 43 TRP CA C 13 55.52 0.05 . 1 . . . . . . . . 4122 1 497 . 1 1 43 43 TRP CB C 13 29.97 0.05 . 1 . . . . . . . . 4122 1 498 . 1 1 43 43 TRP CD1 C 13 120.57 0.05 . 1 . . . . . . . . 4122 1 499 . 1 1 43 43 TRP CE3 C 13 120.04 0.05 . 1 . . . . . . . . 4122 1 500 . 1 1 43 43 TRP CH2 C 13 124.70 0.05 . 1 . . . . . . . . 4122 1 501 . 1 1 43 43 TRP CZ2 C 13 114.77 0.05 . 1 . . . . . . . . 4122 1 502 . 1 1 43 43 TRP CZ3 C 13 121.85 0.05 . 1 . . . . . . . . 4122 1 503 . 1 1 43 43 TRP H H 1 7.95 0.01 . 1 . . . . . . . . 4122 1 504 . 1 1 43 43 TRP HA H 1 5.17 0.01 . 1 . . . . . . . . 4122 1 505 . 1 1 43 43 TRP HB2 H 1 3.02 0.01 . 1 . . . . . . . . 4122 1 506 . 1 1 43 43 TRP HB3 H 1 3.02 0.01 . 1 . . . . . . . . 4122 1 507 . 1 1 43 43 TRP HD1 H 1 7.17 0.01 . 1 . . . . . . . . 4122 1 508 . 1 1 43 43 TRP HE1 H 1 10.10 0.01 . 1 . . . . . . . . 4122 1 509 . 1 1 43 43 TRP HE3 H 1 7.19 0.01 . 1 . . . . . . . . 4122 1 510 . 1 1 43 43 TRP HH2 H 1 7.13 0.01 . 1 . . . . . . . . 4122 1 511 . 1 1 43 43 TRP HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 4122 1 512 . 1 1 43 43 TRP HZ3 H 1 6.84 0.01 . 1 . . . . . . . . 4122 1 513 . 1 1 43 43 TRP N N 15 118.94 0.05 . 1 . . . . . . . . 4122 1 514 . 1 1 43 43 TRP NE1 N 15 127.96 0.05 . 1 . . . . . . . . 4122 1 515 . 1 1 44 44 TRP C C 13 176.30 0.05 . 1 . . . . . . . . 4122 1 516 . 1 1 44 44 TRP CA C 13 53.10 0.05 . 1 . . . . . . . . 4122 1 517 . 1 1 44 44 TRP CB C 13 31.12 0.05 . 1 . . . . . . . . 4122 1 518 . 1 1 44 44 TRP CD1 C 13 121.89 0.05 . 1 . . . . . . . . 4122 1 519 . 1 1 44 44 TRP CE3 C 13 119.34 0.05 . 1 . . . . . . . . 4122 1 520 . 1 1 44 44 TRP CH2 C 13 124.71 0.05 . 1 . . . . . . . . 4122 1 521 . 1 1 44 44 TRP CZ2 C 13 114.58 0.05 . 1 . . . . . . . . 4122 1 522 . 1 1 44 44 TRP CZ3 C 13 120.97 0.05 . 1 . . . . . . . . 4122 1 523 . 1 1 44 44 TRP H H 1 9.07 0.01 . 1 . . . . . . . . 4122 1 524 . 1 1 44 44 TRP HA H 1 5.48 0.01 . 1 . . . . . . . . 4122 1 525 . 1 1 44 44 TRP HB2 H 1 3.28 0.01 . 1 . . . . . . . . 4122 1 526 . 1 1 44 44 TRP HB3 H 1 2.91 0.01 . 1 . . . . . . . . 4122 1 527 . 1 1 44 44 TRP HD1 H 1 7.00 0.01 . 1 . . . . . . . . 4122 1 528 . 1 1 44 44 TRP HE1 H 1 9.82 0.01 . 1 . . . . . . . . 4122 1 529 . 1 1 44 44 TRP HE3 H 1 7.09 0.01 . 1 . . . . . . . . 4122 1 530 . 1 1 44 44 TRP HH2 H 1 7.14 0.01 . 1 . . . . . . . . 4122 1 531 . 1 1 44 44 TRP HZ2 H 1 7.47 0.01 . 1 . . . . . . . . 4122 1 532 . 1 1 44 44 TRP HZ3 H 1 6.75 0.01 . 1 . . . . . . . . 4122 1 533 . 1 1 44 44 TRP N N 15 123.44 0.05 . 1 . . . . . . . . 4122 1 534 . 1 1 44 44 TRP NE1 N 15 126.90 0.05 . 1 . . . . . . . . 4122 1 535 . 1 1 45 45 LYS C C 13 176.74 0.05 . 1 . . . . . . . . 4122 1 536 . 1 1 45 45 LYS CA C 13 55.94 0.05 . 1 . . . . . . . . 4122 1 537 . 1 1 45 45 LYS CB C 13 33.68 0.05 . 1 . . . . . . . . 4122 1 538 . 1 1 45 45 LYS CD C 13 28.60 0.05 . 1 . . . . . . . . 4122 1 539 . 1 1 45 45 LYS CE C 13 41.41 0.05 . 1 . . . . . . . . 4122 1 540 . 1 1 45 45 LYS CG C 13 26.76 0.05 . 1 . . . . . . . . 4122 1 541 . 1 1 45 45 LYS H H 1 8.78 0.01 . 1 . . . . . . . . 4122 1 542 . 1 1 45 45 LYS HA H 1 4.36 0.01 . 1 . . . . . . . . 4122 1 543 . 1 1 45 45 LYS HB2 H 1 1.63 0.01 . 1 . . . . . . . . 4122 1 544 . 1 1 45 45 LYS HB3 H 1 1.54 0.01 . 1 . . . . . . . . 4122 1 545 . 1 1 45 45 LYS HD2 H 1 1.39 0.01 . 1 . . . . . . . . 4122 1 546 . 1 1 45 45 LYS HD3 H 1 1.39 0.01 . 1 . . . . . . . . 4122 1 547 . 1 1 45 45 LYS HE2 H 1 2.62 0.01 . 2 . . . . . . . . 4122 1 548 . 1 1 45 45 LYS HE3 H 1 2.70 0.01 . 2 . . . . . . . . 4122 1 549 . 1 1 45 45 LYS HG2 H 1 0.72 0.01 . 2 . . . . . . . . 4122 1 550 . 1 1 45 45 LYS HG3 H 1 1.09 0.01 . 2 . . . . . . . . 4122 1 551 . 1 1 45 45 LYS N N 15 122.12 0.05 . 1 . . . . . . . . 4122 1 552 . 1 1 46 46 ALA C C 13 178.27 0.05 . 1 . . . . . . . . 4122 1 553 . 1 1 46 46 ALA CA C 13 50.53 0.05 . 1 . . . . . . . . 4122 1 554 . 1 1 46 46 ALA CB C 13 24.78 0.05 . 1 . . . . . . . . 4122 1 555 . 1 1 46 46 ALA H H 1 9.38 0.01 . 1 . . . . . . . . 4122 1 556 . 1 1 46 46 ALA HA H 1 5.38 0.01 . 1 . . . . . . . . 4122 1 557 . 1 1 46 46 ALA HB1 H 1 1.22 0.01 . 1 . . . . . . . . 4122 1 558 . 1 1 46 46 ALA HB2 H 1 1.22 0.01 . 1 . . . . . . . . 4122 1 559 . 1 1 46 46 ALA HB3 H 1 1.22 0.01 . 1 . . . . . . . . 4122 1 560 . 1 1 46 46 ALA N N 15 129.50 0.05 . 1 . . . . . . . . 4122 1 561 . 1 1 47 47 ARG C C 13 175.77 0.05 . 1 . . . . . . . . 4122 1 562 . 1 1 47 47 ARG CA C 13 53.10 0.05 . 1 . . . . . . . . 4122 1 563 . 1 1 47 47 ARG CB C 13 34.24 0.05 . 1 . . . . . . . . 4122 1 564 . 1 1 47 47 ARG CD C 13 43.06 0.05 . 1 . . . . . . . . 4122 1 565 . 1 1 47 47 ARG CG C 13 26.76 0.05 . 1 . . . . . . . . 4122 1 566 . 1 1 47 47 ARG HA H 1 5.19 0.01 . 1 . . . . . . . . 4122 1 567 . 1 1 47 47 ARG HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4122 1 568 . 1 1 47 47 ARG HB3 H 1 1.83 0.01 . 2 . . . . . . . . 4122 1 569 . 1 1 47 47 ARG HD2 H 1 3.05 0.01 . 2 . . . . . . . . 4122 1 570 . 1 1 47 47 ARG HD3 H 1 3.20 0.01 . 2 . . . . . . . . 4122 1 571 . 1 1 47 47 ARG HG2 H 1 1.26 0.01 . 1 . . . . . . . . 4122 1 572 . 1 1 47 47 ARG HG3 H 1 1.26 0.01 . 1 . . . . . . . . 4122 1 573 . 1 1 47 47 ARG N N 15 116.36 0.05 . 1 . . . . . . . . 4122 1 574 . 1 1 48 48 SER C C 13 174.75 0.05 . 1 . . . . . . . . 4122 1 575 . 1 1 48 48 SER CA C 13 57.90 0.05 . 1 . . . . . . . . 4122 1 576 . 1 1 48 48 SER CB C 13 63.15 0.05 . 1 . . . . . . . . 4122 1 577 . 1 1 48 48 SER H H 1 8.95 0.01 . 1 . . . . . . . . 4122 1 578 . 1 1 48 48 SER HA H 1 4.50 0.01 . 1 . . . . . . . . 4122 1 579 . 1 1 48 48 SER HB2 H 1 4.14 0.01 . 1 . . . . . . . . 4122 1 580 . 1 1 48 48 SER HB3 H 1 4.14 0.01 . 1 . . . . . . . . 4122 1 581 . 1 1 48 48 SER N N 15 118.14 0.05 . 1 . . . . . . . . 4122 1 582 . 1 1 49 49 LEU C C 13 174.43 0.05 . 1 . . . . . . . . 4122 1 583 . 1 1 49 49 LEU CA C 13 56.98 0.05 . 1 . . . . . . . . 4122 1 584 . 1 1 49 49 LEU CB C 13 40.84 0.05 . 1 . . . . . . . . 4122 1 585 . 1 1 49 49 LEU CD1 C 13 24.99 0.05 . 2 . . . . . . . . 4122 1 586 . 1 1 49 49 LEU CD2 C 13 22.75 0.05 . 2 . . . . . . . . 4122 1 587 . 1 1 49 49 LEU CG C 13 27.89 0.05 . 1 . . . . . . . . 4122 1 588 . 1 1 49 49 LEU H H 1 8.61 0.01 . 1 . . . . . . . . 4122 1 589 . 1 1 49 49 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 4122 1 590 . 1 1 49 49 LEU HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4122 1 591 . 1 1 49 49 LEU HB3 H 1 1.71 0.01 . 1 . . . . . . . . 4122 1 592 . 1 1 49 49 LEU HD11 H 1 0.86 0.01 . 1 . . . . . . . . 4122 1 593 . 1 1 49 49 LEU HD12 H 1 0.86 0.01 . 1 . . . . . . . . 4122 1 594 . 1 1 49 49 LEU HD13 H 1 0.86 0.01 . 1 . . . . . . . . 4122 1 595 . 1 1 49 49 LEU HD21 H 1 0.86 0.01 . 1 . . . . . . . . 4122 1 596 . 1 1 49 49 LEU HD22 H 1 0.86 0.01 . 1 . . . . . . . . 4122 1 597 . 1 1 49 49 LEU HD23 H 1 0.86 0.01 . 1 . . . . . . . . 4122 1 598 . 1 1 49 49 LEU HG H 1 1.56 0.01 . 1 . . . . . . . . 4122 1 599 . 1 1 49 49 LEU N N 15 129.06 0.05 . 1 . . . . . . . . 4122 1 600 . 1 1 50 50 ALA C C 13 172.38 0.05 . 1 . . . . . . . . 4122 1 601 . 1 1 50 50 ALA CA C 13 54.13 0.05 . 1 . . . . . . . . 4122 1 602 . 1 1 50 50 ALA CB C 13 19.42 0.05 . 1 . . . . . . . . 4122 1 603 . 1 1 50 50 ALA H H 1 8.34 0.01 . 1 . . . . . . . . 4122 1 604 . 1 1 50 50 ALA HA H 1 4.41 0.01 . 1 . . . . . . . . 4122 1 605 . 1 1 50 50 ALA HB1 H 1 1.52 0.01 . 1 . . . . . . . . 4122 1 606 . 1 1 50 50 ALA HB2 H 1 1.52 0.01 . 1 . . . . . . . . 4122 1 607 . 1 1 50 50 ALA HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4122 1 608 . 1 1 50 50 ALA N N 15 119.56 0.05 . 1 . . . . . . . . 4122 1 609 . 1 1 51 51 THR C C 13 176.32 0.05 . 1 . . . . . . . . 4122 1 610 . 1 1 51 51 THR CA C 13 61.05 0.05 . 1 . . . . . . . . 4122 1 611 . 1 1 51 51 THR CB C 13 71.17 0.05 . 1 . . . . . . . . 4122 1 612 . 1 1 51 51 THR CG2 C 13 20.90 0.05 . 1 . . . . . . . . 4122 1 613 . 1 1 51 51 THR H H 1 7.90 0.01 . 1 . . . . . . . . 4122 1 614 . 1 1 51 51 THR HA H 1 4.47 0.01 . 1 . . . . . . . . 4122 1 615 . 1 1 51 51 THR HB H 1 4.45 0.01 . 1 . . . . . . . . 4122 1 616 . 1 1 51 51 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . 4122 1 617 . 1 1 51 51 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . 4122 1 618 . 1 1 51 51 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . 4122 1 619 . 1 1 51 51 THR N N 15 102.56 0.05 . 1 . . . . . . . . 4122 1 620 . 1 1 52 52 ARG C C 13 177.27 0.05 . 1 . . . . . . . . 4122 1 621 . 1 1 52 52 ARG CA C 13 58.08 0.05 . 1 . . . . . . . . 4122 1 622 . 1 1 52 52 ARG CB C 13 26.84 0.05 . 1 . . . . . . . . 4122 1 623 . 1 1 52 52 ARG CD C 13 42.78 0.05 . 1 . . . . . . . . 4122 1 624 . 1 1 52 52 ARG CG C 13 27.80 0.05 . 1 . . . . . . . . 4122 1 625 . 1 1 52 52 ARG HA H 1 3.99 0.01 . 1 . . . . . . . . 4122 1 626 . 1 1 52 52 ARG HB2 H 1 2.08 0.01 . 1 . . . . . . . . 4122 1 627 . 1 1 52 52 ARG HB3 H 1 2.23 0.01 . 1 . . . . . . . . 4122 1 628 . 1 1 52 52 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . 4122 1 629 . 1 1 52 52 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . 4122 1 630 . 1 1 52 52 ARG HG2 H 1 1.58 0.01 . 1 . . . . . . . . 4122 1 631 . 1 1 52 52 ARG HG3 H 1 1.58 0.01 . 1 . . . . . . . . 4122 1 632 . 1 1 52 52 ARG N N 15 113.37 0.05 . 1 . . . . . . . . 4122 1 633 . 1 1 53 53 LYS C C 13 177.22 0.05 . 1 . . . . . . . . 4122 1 634 . 1 1 53 53 LYS CA C 13 56.60 0.05 . 1 . . . . . . . . 4122 1 635 . 1 1 53 53 LYS CB C 13 33.50 0.05 . 1 . . . . . . . . 4122 1 636 . 1 1 53 53 LYS CD C 13 28.65 0.05 . 1 . . . . . . . . 4122 1 637 . 1 1 53 53 LYS CE C 13 41.92 0.05 . 1 . . . . . . . . 4122 1 638 . 1 1 53 53 LYS CG C 13 25.50 0.05 . 1 . . . . . . . . 4122 1 639 . 1 1 53 53 LYS H H 1 7.66 0.01 . 1 . . . . . . . . 4122 1 640 . 1 1 53 53 LYS HA H 1 4.34 0.01 . 1 . . . . . . . . 4122 1 641 . 1 1 53 53 LYS HB2 H 1 1.84 0.01 . 1 . . . . . . . . 4122 1 642 . 1 1 53 53 LYS HB3 H 1 1.68 0.01 . 1 . . . . . . . . 4122 1 643 . 1 1 53 53 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4122 1 644 . 1 1 53 53 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4122 1 645 . 1 1 53 53 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 4122 1 646 . 1 1 53 53 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 4122 1 647 . 1 1 53 53 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 4122 1 648 . 1 1 53 53 LYS HG3 H 1 1.51 0.01 . 2 . . . . . . . . 4122 1 649 . 1 1 53 53 LYS N N 15 118.70 0.05 . 1 . . . . . . . . 4122 1 650 . 1 1 54 54 GLU C C 13 175.39 0.05 . 1 . . . . . . . . 4122 1 651 . 1 1 54 54 GLU CA C 13 53.61 0.05 . 1 . . . . . . . . 4122 1 652 . 1 1 54 54 GLU CB C 13 33.50 0.05 . 1 . . . . . . . . 4122 1 653 . 1 1 54 54 GLU CG C 13 36.35 0.05 . 1 . . . . . . . . 4122 1 654 . 1 1 54 54 GLU H H 1 8.48 0.01 . 1 . . . . . . . . 4122 1 655 . 1 1 54 54 GLU HA H 1 5.63 0.01 . 1 . . . . . . . . 4122 1 656 . 1 1 54 54 GLU HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4122 1 657 . 1 1 54 54 GLU HB3 H 1 1.78 0.01 . 1 . . . . . . . . 4122 1 658 . 1 1 54 54 GLU HG2 H 1 1.99 0.01 . 2 . . . . . . . . 4122 1 659 . 1 1 54 54 GLU HG3 H 1 2.30 0.01 . 2 . . . . . . . . 4122 1 660 . 1 1 54 54 GLU N N 15 117.62 0.05 . 1 . . . . . . . . 4122 1 661 . 1 1 55 55 GLY C C 13 180.93 0.05 . 1 . . . . . . . . 4122 1 662 . 1 1 55 55 GLY CA C 13 45.39 0.05 . 1 . . . . . . . . 4122 1 663 . 1 1 55 55 GLY H H 1 8.78 0.01 . 1 . . . . . . . . 4122 1 664 . 1 1 55 55 GLY HA2 H 1 4.08 0.01 . 1 . . . . . . . . 4122 1 665 . 1 1 55 55 GLY HA3 H 1 4.08 0.01 . 1 . . . . . . . . 4122 1 666 . 1 1 55 55 GLY N N 15 106.47 0.05 . 1 . . . . . . . . 4122 1 667 . 1 1 56 56 TYR C C 13 175.68 0.05 . 1 . . . . . . . . 4122 1 668 . 1 1 56 56 TYR CA C 13 58.97 0.05 . 1 . . . . . . . . 4122 1 669 . 1 1 56 56 TYR CB C 13 40.22 0.05 . 1 . . . . . . . . 4122 1 670 . 1 1 56 56 TYR CD1 C 13 133.04 0.05 . 1 . . . . . . . . 4122 1 671 . 1 1 56 56 TYR CD2 C 13 133.04 0.05 . 1 . . . . . . . . 4122 1 672 . 1 1 56 56 TYR CE1 C 13 117.97 0.05 . 1 . . . . . . . . 4122 1 673 . 1 1 56 56 TYR CE2 C 13 117.97 0.05 . 1 . . . . . . . . 4122 1 674 . 1 1 56 56 TYR H H 1 8.82 0.01 . 1 . . . . . . . . 4122 1 675 . 1 1 56 56 TYR HA H 1 5.60 0.01 . 1 . . . . . . . . 4122 1 676 . 1 1 56 56 TYR HB2 H 1 3.03 0.01 . 1 . . . . . . . . 4122 1 677 . 1 1 56 56 TYR HB3 H 1 3.18 0.01 . 1 . . . . . . . . 4122 1 678 . 1 1 56 56 TYR HD1 H 1 7.03 0.01 . 1 . . . . . . . . 4122 1 679 . 1 1 56 56 TYR HD2 H 1 7.03 0.01 . 1 . . . . . . . . 4122 1 680 . 1 1 56 56 TYR HE1 H 1 6.87 0.01 . 1 . . . . . . . . 4122 1 681 . 1 1 56 56 TYR HE2 H 1 6.87 0.01 . 1 . . . . . . . . 4122 1 682 . 1 1 56 56 TYR N N 15 118.21 0.05 . 1 . . . . . . . . 4122 1 683 . 1 1 57 57 ILE CA C 13 57.13 0.05 . 1 . . . . . . . . 4122 1 684 . 1 1 57 57 ILE CB C 13 40.49 0.05 . 1 . . . . . . . . 4122 1 685 . 1 1 57 57 ILE CD1 C 13 14.81 0.05 . 1 . . . . . . . . 4122 1 686 . 1 1 57 57 ILE CG1 C 13 24.96 0.01 . 1 . . . . . . . . 4122 1 687 . 1 1 57 57 ILE CG2 C 13 21.16 0.05 . 1 . . . . . . . . 4122 1 688 . 1 1 57 57 ILE H H 1 9.62 0.01 . 1 . . . . . . . . 4122 1 689 . 1 1 57 57 ILE HA H 1 5.20 0.01 . 1 . . . . . . . . 4122 1 690 . 1 1 57 57 ILE HB H 1 1.58 0.01 . 1 . . . . . . . . 4122 1 691 . 1 1 57 57 ILE HD11 H 1 0.55 0.01 . 1 . . . . . . . . 4122 1 692 . 1 1 57 57 ILE HD12 H 1 0.55 0.01 . 1 . . . . . . . . 4122 1 693 . 1 1 57 57 ILE HD13 H 1 0.55 0.01 . 1 . . . . . . . . 4122 1 694 . 1 1 57 57 ILE HG12 H 1 1.11 0.01 . 2 . . . . . . . . 4122 1 695 . 1 1 57 57 ILE HG13 H 1 1.42 0.01 . 2 . . . . . . . . 4122 1 696 . 1 1 57 57 ILE HG21 H 1 1.17 0.01 . 1 . . . . . . . . 4122 1 697 . 1 1 57 57 ILE HG22 H 1 1.17 0.01 . 1 . . . . . . . . 4122 1 698 . 1 1 57 57 ILE HG23 H 1 1.17 0.01 . 1 . . . . . . . . 4122 1 699 . 1 1 57 57 ILE N N 15 111.25 0.05 . 1 . . . . . . . . 4122 1 700 . 1 1 58 58 PRO C C 13 173.25 0.05 . 1 . . . . . . . . 4122 1 701 . 1 1 58 58 PRO CA C 13 63.07 0.05 . 1 . . . . . . . . 4122 1 702 . 1 1 58 58 PRO CB C 13 29.53 0.05 . 1 . . . . . . . . 4122 1 703 . 1 1 58 58 PRO CD C 13 49.58 0.05 . 1 . . . . . . . . 4122 1 704 . 1 1 58 58 PRO CG C 13 26.15 0.05 . 1 . . . . . . . . 4122 1 705 . 1 1 58 58 PRO HA H 1 3.56 0.01 . 1 . . . . . . . . 4122 1 706 . 1 1 58 58 PRO HB2 H 1 0.88 0.01 . 2 . . . . . . . . 4122 1 707 . 1 1 58 58 PRO HB3 H 1 1.31 0.01 . 2 . . . . . . . . 4122 1 708 . 1 1 58 58 PRO HD2 H 1 2.94 0.01 . 1 . . . . . . . . 4122 1 709 . 1 1 58 58 PRO HD3 H 1 2.94 0.01 . 1 . . . . . . . . 4122 1 710 . 1 1 58 58 PRO HG2 H 1 0.47 0.01 . 1 . . . . . . . . 4122 1 711 . 1 1 58 58 PRO HG3 H 1 0.47 0.01 . 1 . . . . . . . . 4122 1 712 . 1 1 58 58 PRO N N 15 137.80 0.05 . 1 . . . . . . . . 4122 1 713 . 1 1 59 59 SER C C 13 177.57 0.05 . 1 . . . . . . . . 4122 1 714 . 1 1 59 59 SER CA C 13 60.65 0.05 . 1 . . . . . . . . 4122 1 715 . 1 1 59 59 SER CB C 13 60.46 0.05 . 1 . . . . . . . . 4122 1 716 . 1 1 59 59 SER H H 1 7.78 0.01 . 1 . . . . . . . . 4122 1 717 . 1 1 59 59 SER HA H 1 2.59 0.01 . 1 . . . . . . . . 4122 1 718 . 1 1 59 59 SER HB2 H 1 2.08 0.01 . 1 . . . . . . . . 4122 1 719 . 1 1 59 59 SER HB3 H 1 1.72 0.01 . 1 . . . . . . . . 4122 1 720 . 1 1 59 59 SER N N 15 120.42 0.05 . 1 . . . . . . . . 4122 1 721 . 1 1 60 60 ASN C C 13 176.43 0.05 . 1 . . . . . . . . 4122 1 722 . 1 1 60 60 ASN CA C 13 53.33 0.05 . 1 . . . . . . . . 4122 1 723 . 1 1 60 60 ASN CB C 13 36.24 0.05 . 1 . . . . . . . . 4122 1 724 . 1 1 60 60 ASN H H 1 8.12 0.01 . 1 . . . . . . . . 4122 1 725 . 1 1 60 60 ASN HA H 1 4.61 0.01 . 1 . . . . . . . . 4122 1 726 . 1 1 60 60 ASN HB2 H 1 2.66 0.01 . 1 . . . . . . . . 4122 1 727 . 1 1 60 60 ASN HB3 H 1 2.94 0.01 . 1 . . . . . . . . 4122 1 728 . 1 1 60 60 ASN HD21 H 1 7.43 0.01 . 1 . . . . . . . . 4122 1 729 . 1 1 60 60 ASN HD22 H 1 6.59 0.01 . 1 . . . . . . . . 4122 1 730 . 1 1 60 60 ASN N N 15 114.14 0.05 . 1 . . . . . . . . 4122 1 731 . 1 1 60 60 ASN ND2 N 15 110.00 0.05 . 1 . . . . . . . . 4122 1 732 . 1 1 61 61 TYR C C 13 177.18 0.05 . 1 . . . . . . . . 4122 1 733 . 1 1 61 61 TYR CA C 13 57.78 0.05 . 1 . . . . . . . . 4122 1 734 . 1 1 61 61 TYR CB C 13 39.20 0.05 . 1 . . . . . . . . 4122 1 735 . 1 1 61 61 TYR CD1 C 13 131.97 0.05 . 1 . . . . . . . . 4122 1 736 . 1 1 61 61 TYR CD2 C 13 131.97 0.05 . 1 . . . . . . . . 4122 1 737 . 1 1 61 61 TYR H H 1 7.85 0.01 . 1 . . . . . . . . 4122 1 738 . 1 1 61 61 TYR HA H 1 4.77 0.01 . 1 . . . . . . . . 4122 1 739 . 1 1 61 61 TYR HB2 H 1 3.61 0.01 . 1 . . . . . . . . 4122 1 740 . 1 1 61 61 TYR HB3 H 1 3.38 0.01 . 1 . . . . . . . . 4122 1 741 . 1 1 61 61 TYR HD1 H 1 7.31 0.01 . 1 . . . . . . . . 4122 1 742 . 1 1 61 61 TYR HD2 H 1 7.31 0.01 . 1 . . . . . . . . 4122 1 743 . 1 1 61 61 TYR N N 15 118.20 0.05 . 1 . . . . . . . . 4122 1 744 . 1 1 62 62 VAL C C 13 178.48 0.05 . 1 . . . . . . . . 4122 1 745 . 1 1 62 62 VAL CA C 13 57.97 0.05 . 1 . . . . . . . . 4122 1 746 . 1 1 62 62 VAL CB C 13 35.85 0.05 . 1 . . . . . . . . 4122 1 747 . 1 1 62 62 VAL CG1 C 13 17.40 0.05 . 1 . . . . . . . . 4122 1 748 . 1 1 62 62 VAL CG2 C 13 21.12 0.05 . 1 . . . . . . . . 4122 1 749 . 1 1 62 62 VAL H H 1 7.11 0.01 . 1 . . . . . . . . 4122 1 750 . 1 1 62 62 VAL HA H 1 5.34 0.01 . 1 . . . . . . . . 4122 1 751 . 1 1 62 62 VAL HB H 1 1.73 0.01 . 1 . . . . . . . . 4122 1 752 . 1 1 62 62 VAL HG11 H 1 0.58 0.01 . 1 . . . . . . . . 4122 1 753 . 1 1 62 62 VAL HG12 H 1 0.58 0.01 . 1 . . . . . . . . 4122 1 754 . 1 1 62 62 VAL HG13 H 1 0.58 0.01 . 1 . . . . . . . . 4122 1 755 . 1 1 62 62 VAL HG21 H 1 0.35 0.01 . 1 . . . . . . . . 4122 1 756 . 1 1 62 62 VAL HG22 H 1 0.35 0.01 . 1 . . . . . . . . 4122 1 757 . 1 1 62 62 VAL HG23 H 1 0.35 0.01 . 1 . . . . . . . . 4122 1 758 . 1 1 62 62 VAL N N 15 108.40 0.05 . 1 . . . . . . . . 4122 1 759 . 1 1 63 63 ALA C C 13 175.40 0.05 . 1 . . . . . . . . 4122 1 760 . 1 1 63 63 ALA CA C 13 49.87 0.05 . 1 . . . . . . . . 4122 1 761 . 1 1 63 63 ALA CB C 13 22.84 0.05 . 1 . . . . . . . . 4122 1 762 . 1 1 63 63 ALA H H 1 8.48 0.01 . 1 . . . . . . . . 4122 1 763 . 1 1 63 63 ALA HA H 1 4.77 0.01 . 1 . . . . . . . . 4122 1 764 . 1 1 63 63 ALA HB1 H 1 1.32 0.01 . 1 . . . . . . . . 4122 1 765 . 1 1 63 63 ALA HB2 H 1 1.32 0.01 . 1 . . . . . . . . 4122 1 766 . 1 1 63 63 ALA HB3 H 1 1.32 0.01 . 1 . . . . . . . . 4122 1 767 . 1 1 63 63 ALA N N 15 119.35 0.05 . 1 . . . . . . . . 4122 1 768 . 1 1 64 64 ARG C C 13 174.59 0.05 . 1 . . . . . . . . 4122 1 769 . 1 1 64 64 ARG CA C 13 56.83 0.05 . 1 . . . . . . . . 4122 1 770 . 1 1 64 64 ARG CB C 13 30.51 0.05 . 1 . . . . . . . . 4122 1 771 . 1 1 64 64 ARG CD C 13 42.85 0.05 . 1 . . . . . . . . 4122 1 772 . 1 1 64 64 ARG CG C 13 28.02 0.05 . 1 . . . . . . . . 4122 1 773 . 1 1 64 64 ARG HA H 1 4.46 0.01 . 1 . . . . . . . . 4122 1 774 . 1 1 64 64 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 4122 1 775 . 1 1 64 64 ARG HB3 H 1 2.04 0.01 . 2 . . . . . . . . 4122 1 776 . 1 1 64 64 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 4122 1 777 . 1 1 64 64 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 4122 1 778 . 1 1 64 64 ARG HG2 H 1 1.59 0.01 . 1 . . . . . . . . 4122 1 779 . 1 1 64 64 ARG HG3 H 1 1.59 0.01 . 1 . . . . . . . . 4122 1 780 . 1 1 64 64 ARG N N 15 119.40 0.05 . 1 . . . . . . . . 4122 1 781 . 1 1 65 65 VAL C C 13 176.16 0.05 . 1 . . . . . . . . 4122 1 782 . 1 1 65 65 VAL CA C 13 63.04 0.05 . 1 . . . . . . . . 4122 1 783 . 1 1 65 65 VAL CB C 13 32.34 0.05 . 1 . . . . . . . . 4122 1 784 . 1 1 65 65 VAL CG1 C 13 21.05 0.05 . 1 . . . . . . . . 4122 1 785 . 1 1 65 65 VAL CG2 C 13 21.05 0.05 . 1 . . . . . . . . 4122 1 786 . 1 1 65 65 VAL H H 1 8.34 0.01 . 1 . . . . . . . . 4122 1 787 . 1 1 65 65 VAL HA H 1 4.00 0.01 . 1 . . . . . . . . 4122 1 788 . 1 1 65 65 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 4122 1 789 . 1 1 65 65 VAL HG11 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 790 . 1 1 65 65 VAL HG12 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 791 . 1 1 65 65 VAL HG13 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 792 . 1 1 65 65 VAL HG21 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 793 . 1 1 65 65 VAL HG22 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 794 . 1 1 65 65 VAL HG23 H 1 0.87 0.01 . 1 . . . . . . . . 4122 1 795 . 1 1 65 65 VAL N N 15 121.64 0.05 . 1 . . . . . . . . 4122 1 796 . 1 1 66 66 ASP C C 13 175.80 0.05 . 1 . . . . . . . . 4122 1 797 . 1 1 66 66 ASP CA C 13 54.17 0.05 . 1 . . . . . . . . 4122 1 798 . 1 1 66 66 ASP CB C 13 40.75 0.05 . 1 . . . . . . . . 4122 1 799 . 1 1 66 66 ASP H H 1 8.51 0.01 . 1 . . . . . . . . 4122 1 800 . 1 1 66 66 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 4122 1 801 . 1 1 66 66 ASP HB2 H 1 2.68 0.01 . 1 . . . . . . . . 4122 1 802 . 1 1 66 66 ASP HB3 H 1 2.68 0.01 . 1 . . . . . . . . 4122 1 803 . 1 1 66 66 ASP N N 15 120.76 0.05 . 1 . . . . . . . . 4122 1 804 . 1 1 67 67 SER C C 13 177.73 0.05 . 1 . . . . . . . . 4122 1 805 . 1 1 67 67 SER CA C 13 58.05 0.05 . 1 . . . . . . . . 4122 1 806 . 1 1 67 67 SER CB C 13 63.56 0.05 . 1 . . . . . . . . 4122 1 807 . 1 1 67 67 SER H H 1 8.04 0.01 . 1 . . . . . . . . 4122 1 808 . 1 1 67 67 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 4122 1 809 . 1 1 67 67 SER HB2 H 1 3.85 0.01 . 1 . . . . . . . . 4122 1 810 . 1 1 67 67 SER HB3 H 1 3.85 0.01 . 1 . . . . . . . . 4122 1 811 . 1 1 67 67 SER N N 15 113.84 0.05 . 1 . . . . . . . . 4122 1 812 . 1 1 68 68 LEU C C 13 174.75 0.05 . 1 . . . . . . . . 4122 1 813 . 1 1 68 68 LEU CA C 13 54.90 0.05 . 1 . . . . . . . . 4122 1 814 . 1 1 68 68 LEU CB C 13 42.28 0.05 . 1 . . . . . . . . 4122 1 815 . 1 1 68 68 LEU CD1 C 13 23.10 0.05 . 2 . . . . . . . . 4122 1 816 . 1 1 68 68 LEU CD2 C 13 24.70 0.05 . 2 . . . . . . . . 4122 1 817 . 1 1 68 68 LEU CG C 13 26.67 0.05 . 1 . . . . . . . . 4122 1 818 . 1 1 68 68 LEU H H 1 8.11 0.01 . 1 . . . . . . . . 4122 1 819 . 1 1 68 68 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . 4122 1 820 . 1 1 68 68 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4122 1 821 . 1 1 68 68 LEU HB3 H 1 1.65 0.01 . 1 . . . . . . . . 4122 1 822 . 1 1 68 68 LEU HD11 H 1 0.81 0.01 . 2 . . . . . . . . 4122 1 823 . 1 1 68 68 LEU HD12 H 1 0.81 0.01 . 2 . . . . . . . . 4122 1 824 . 1 1 68 68 LEU HD13 H 1 0.81 0.01 . 2 . . . . . . . . 4122 1 825 . 1 1 68 68 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . 4122 1 826 . 1 1 68 68 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . 4122 1 827 . 1 1 68 68 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . 4122 1 828 . 1 1 68 68 LEU HG H 1 1.63 0.01 . 1 . . . . . . . . 4122 1 829 . 1 1 68 68 LEU N N 15 122.26 0.05 . 1 . . . . . . . . 4122 1 830 . 1 1 69 69 GLU C C 13 175.62 0.05 . 1 . . . . . . . . 4122 1 831 . 1 1 69 69 GLU CA C 13 56.12 0.05 . 1 . . . . . . . . 4122 1 832 . 1 1 69 69 GLU CB C 13 30.03 0.05 . 1 . . . . . . . . 4122 1 833 . 1 1 69 69 GLU CG C 13 36.06 0.05 . 1 . . . . . . . . 4122 1 834 . 1 1 69 69 GLU H H 1 8.37 0.01 . 1 . . . . . . . . 4122 1 835 . 1 1 69 69 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 4122 1 836 . 1 1 69 69 GLU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 4122 1 837 . 1 1 69 69 GLU HB3 H 1 2.07 0.01 . 2 . . . . . . . . 4122 1 838 . 1 1 69 69 GLU HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4122 1 839 . 1 1 69 69 GLU HG3 H 1 2.25 0.01 . 1 . . . . . . . . 4122 1 840 . 1 1 69 69 GLU N N 15 120.28 0.05 . 1 . . . . . . . . 4122 1 841 . 1 1 70 70 THR C C 13 177.83 0.05 . 1 . . . . . . . . 4122 1 842 . 1 1 70 70 THR CA C 13 61.14 0.05 . 1 . . . . . . . . 4122 1 843 . 1 1 70 70 THR CB C 13 69.52 0.05 . 1 . . . . . . . . 4122 1 844 . 1 1 70 70 THR CG2 C 13 21.18 0.05 . 1 . . . . . . . . 4122 1 845 . 1 1 70 70 THR H H 1 8.15 0.01 . 1 . . . . . . . . 4122 1 846 . 1 1 70 70 THR HA H 1 4.36 0.01 . 1 . . . . . . . . 4122 1 847 . 1 1 70 70 THR HB H 1 4.20 0.01 . 1 . . . . . . . . 4122 1 848 . 1 1 70 70 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . 4122 1 849 . 1 1 70 70 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . 4122 1 850 . 1 1 70 70 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . 4122 1 851 . 1 1 70 70 THR N N 15 114.08 0.05 . 1 . . . . . . . . 4122 1 852 . 1 1 71 71 GLU C C 13 176.60 0.05 . 1 . . . . . . . . 4122 1 853 . 1 1 71 71 GLU CA C 13 56.09 0.05 . 1 . . . . . . . . 4122 1 854 . 1 1 71 71 GLU CB C 13 30.08 0.05 . 1 . . . . . . . . 4122 1 855 . 1 1 71 71 GLU CG C 13 35.99 0.05 . 1 . . . . . . . . 4122 1 856 . 1 1 71 71 GLU H H 1 8.42 0.01 . 1 . . . . . . . . 4122 1 857 . 1 1 71 71 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 4122 1 858 . 1 1 71 71 GLU HB2 H 1 1.92 0.01 . 2 . . . . . . . . 4122 1 859 . 1 1 71 71 GLU HB3 H 1 2.07 0.01 . 2 . . . . . . . . 4122 1 860 . 1 1 71 71 GLU HG2 H 1 2.26 0.01 . 1 . . . . . . . . 4122 1 861 . 1 1 71 71 GLU HG3 H 1 2.26 0.01 . 1 . . . . . . . . 4122 1 862 . 1 1 71 71 GLU N N 15 122.51 0.05 . 1 . . . . . . . . 4122 1 863 . 1 1 72 72 GLU CA C 13 57.76 0.05 . 1 . . . . . . . . 4122 1 864 . 1 1 72 72 GLU H H 1 8.04 0.01 . 1 . . . . . . . . 4122 1 865 . 1 1 72 72 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 4122 1 866 . 1 1 72 72 GLU N N 15 126.12 0.05 . 1 . . . . . . . . 4122 1 stop_ save_