data_4307 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4307 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for SHa rPrP(90-231). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-02-16 _Entry.Accession_date 1999-02-16 _Entry.Last_release_date 2000-05-10 _Entry.Original_release_date 2000-05-10 _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 Thomas James . L. . 4307 2 He Liu . . . 4307 3 Nikolai Ulyanov . B. . 4307 4 Shauna Far-Jones . . . 4307 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4307 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 401 4307 '15N chemical shifts' 168 4307 '1H chemical shifts' 862 4307 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 . . 2000-05-10 1999-02-16 original author . 4307 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4307 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99238311 _Citation.DOI . _Citation.PubMed_ID 10220323 _Citation.Full_citation . _Citation.Title 'Solution structure of Syrian hamster prion protein rPrP(90-231)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 38 _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 5362 _Citation.Page_last 5377 _Citation.Year 1999 _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 H. Liu . . . 4307 1 2 S. Farr-Jones . . . 4307 1 3 N. Ulyanov . B. . 4307 1 4 M. Llinas . . . 4307 1 5 S. Marqusee . . . 4307 1 6 D. Groth . . . 4307 1 7 F. Cohen . E. . 4307 1 8 S. Prusiner . B. . 4307 1 9 T. James . L. . 4307 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'conformational heterogeneity' 4307 1 NMR 4307 1 'prion disease' 4307 1 scrapie 4307 1 structure 4307 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4307 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9294167 _Citation.Full_citation ; Solution structure of a 142-residue recombinant prion protein corresponding to the infectious fragment of the scrapie isoform T. L. James, H. Liu, N. B. Ulyanov, S. Farr-Jones, H. Zhang, D. G. Donne, K. Kaneko, D. Groth, I. Mehlhorn, S. B. Prusiner, and F. E. Cohen Proc. Natl. Acad. Sci. USA 94 (1997) 10086-10091. ; _Citation.Title 'Solution structure of a 142-residue recombinant prion protein corresponding to the infectious fragment of the scrapie isoform.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 94 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0027-8424 _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 10086 _Citation.Page_last 10091 _Citation.Year 1997 _Citation.Details ; The scrapie prion protein (PrPSc) is the major, and possibly the only, component of the infectious prion; it is generated from the cellular isoform (PrPC) by a conformational change. N-terminal truncation of PrPSc by limited proteolysis produces a protein of approximately 142 residues designated PrP 27-30, which retains infectivity. A recombinant protein (rPrP) corresponding to Syrian hamster PrP 27-30 was expressed in Escherichia coli and purified. After refolding rPrP into an alpha-helical form resembling PrPC, the structure was solved by multidimensional heteronuclear NMR, revealing many structural features of rPrP that were not found in two shorter PrP fragments studied previously. Extensive side-chain interactions for residues 113-125 characterize a hydrophobic cluster, which packs against an irregular beta-sheet, whereas residues 90-112 exhibit little defined structure. Although identifiable secondary structure is largely lacking in the N terminus of rPrP, paradoxically this N terminus increases the amount of secondary structure in the remainder of rPrP. The surface of a long helix (residues 200-227) and a structured loop (residues 165-171) form a discontinuous epitope for binding of a protein that facilitates PrPSc formation. Polymorphic residues within this epitope seem to modulate susceptibility of sheep and humans to prion disease. Conformational heterogeneity of rPrP at the N terminus may be key to the transformation of PrPC into PrPSc, whereas the discontinuous epitope near the C terminus controls this transition. ; 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 'T L' James T. L. . 4307 2 2 H Liu H. . . 4307 2 3 'N B' Ulyanov N. B. . 4307 2 4 S Farr-Jones S. . . 4307 2 5 H Zhang H. . . 4307 2 6 'D G' Donne D. G. . 4307 2 7 K Kaneko K. . . 4307 2 8 D Groth D. . . 4307 2 9 I Mehlhorn I. . . 4307 2 10 'S B' Prusiner S. B. . 4307 2 11 'F E' Cohen F. E. . 4307 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4307 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10220323 _Citation.Full_citation ; Solution Structure of Syrian Hamster Prion Protein rPrP(90-231) H. Liu, S. Farr-Jones, N. B. Ulyanov, M. Llinas, S. Marqusee, D. Groth, F. E. Cohen, S. B. Prusiner, and T. L. James Biochemistry 1999 Apr 27;38(17):5362-77 ; _Citation.Title 'Solution structure of Syrian hamster prion protein rPrP(90-231).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 38 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 5362 _Citation.Page_last 5377 _Citation.Year 1999 _Citation.Details ; NMR has been used to refine the structure of Syrian hamster (SHa) prion protein rPrP(90-231), which is commensurate with the infectious protease-resistant core of the scrapie prion protein PrPSc. The structure of rPrP(90-231), refolded to resemble the normal cellular isoform PrPC spectroscopically and immunologically, has been studied using multidimensional NMR; initial results were published [James et al. (1997) Proc. Natl. Acad. Sci. U.S.A. 94, 10086-10091]. We now report refinement with better definition revealing important structural and dynamic features which can be related to biological observations pertinent to prion diseases. Structure refinement was based on 2778 unambiguously assigned nuclear Overhauser effect (NOE) connectivities, 297 ambiguous NOE restraints, and 63 scalar coupling constants (3JHNHa). The structure is represented by an ensemble of 25 best-scoring structures from 100 structures calculated using ARIA/X-PLOR and further refined with restrained molecular dynamics using the AMBER 4.1 force field with an explicit shell of water molecules. The rPrP(90-231) structure features a core domain (residues 125-228), with a backbone atomic root-mean-square deviation (RMSD) of 0.67 A, consisting of three alpha-helices (residues 144-154, 172-193, and 200-227) and two short antiparallel beta-strands (residues 129-131 and 161-163). The N-terminus (residues 90-119) is largely unstructured despite some sparse and weak medium-range NOEs implying the existence of bends or turns. The transition region between the core domain and flexible N-terminus, i.e., residues 113-128, consists of hydrophobic residues or glycines and does not adopt any regular secondary structure in aqueous solution. There are about 30 medium- and long-range NOEs within this hydrophobic cluster, so it clearly manifests structure. Multiple discrete conformations are evident, implying the possible existence of one or more metastable states, which may feature in conversion of PrPC to PrPSc. To obtain a more comprehensive picture of rPrP(90-231), dynamics have been studied using amide hydrogen-deuterium exchange and 15N NMR relaxation times (T1 and T2) and 15N{1H} NOE measurements. Comparison of the structure with previous reports suggests sequence-dependent features that may be reflected in a species barrier to prion disease transmission. ; 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 H Liu H. . . 4307 3 2 S Farr-Jones S. . . 4307 3 3 'N B' Ulyanov N. B. . 4307 3 4 M Llinas M. . . 4307 3 5 S Marqusee S. . . 4307 3 6 D Groth D. . . 4307 3 7 'F E' Cohen F. E. . 4307 3 8 'S B' Prusiner S. B. . 4307 3 9 'T L' James T. L. . 4307 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SHa_rPrP(90-231) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SHa_rPrP(90-231) _Assembly.Entry_ID 4307 _Assembly.ID 1 _Assembly.Name 'Recombinant Syrian hamster prion protein' _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 'all disulfide bound' _Assembly.Molecular_mass . _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 4307 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 rPrP(90-231) 1 $rPrP(90-231) . . . native . . . . . 4307 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 . 1 CYS 90 90 SG . 1 . 1 CYS 125 125 SG . . . . . . . . . . 4307 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 90 90 HG . . . . 4307 1 2 . 1 1 CYS 125 125 HG . . . . 4307 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1B10 . 'Chain A, Solution Nmr Structure Of Recombinant Syrian Hamster Prion Protein Rprp(90-231) , 25 Structures' . . . . 4307 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Recombinant Syrian hamster prion protein' system 4307 1 'SHa rPrP(90-231)' abbreviation 4307 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rPrP(90-231) _Entity.Sf_category entity _Entity.Sf_framecode rPrP(90-231) _Entity.Entry_ID 4307 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'recombinant Syrian hamster prion protein' _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 ; GQGGGTHNQWNKPSKPKTNM KHMAGAAAAGAVVGGLGGYM LGSAMSRPMMHFGNDWEDRY YRENMNRYPNQVYYRPVDQY NNQNNFVHDCVNITIKQHTV TTTTKGENFTETDIKIMERV VEQMCTTQYQKESQAYYDGR RS ; _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 142 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 17034 . shPrP . . . . . 100.00 162 100.00 100.00 4.99e-102 . . . . 4307 1 2 no BMRB 17834 . shPrP . . . . . 73.24 104 100.00 100.00 2.24e-71 . . . . 4307 1 3 no PDB 1B10 . "Solution Nmr Structure Of Recombinant Syrian Hamster Prion Protein Rprp(90-231) , 25 Structures" . . . . . 100.00 142 100.00 100.00 7.50e-102 . . . . 4307 1 4 no PDB 2LH8 . "Syrian Hamster Prion Protein With Thiamine" . . . . . 73.24 104 100.00 100.00 2.24e-71 . . . . 4307 1 5 no PDB 4YXL . "Crystal Structure Of Syrian Hamster Prion Protein Complexed With Pom1 Fab" . . . . . 100.00 166 100.00 100.00 3.61e-102 . . . . 4307 1 6 no GB AAA37090 . "scrapie prion, partial [Mesocricetus auratus]" . . . . . 100.00 243 100.00 100.00 6.62e-100 . . . . 4307 1 7 no GB AAA37091 . "PrP 33-35-C protein precursor, partial [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 6.31e-100 . . . . 4307 1 8 no GB AAA37092 . "prion protein [Mesocricetus auratus]" . . . . . 100.00 240 100.00 100.00 8.59e-100 . . . . 4307 1 9 no GB AAA37093 . "PrP 27-30 protein, partial [Mesocricetus auratus]" . . . . . 100.00 145 100.00 100.00 3.07e-102 . . . . 4307 1 10 no GB AAB25731 . "PrPSc=scrapie prion protein [hamsters, Syrian golden, brain, Peptide, 254 aa]" . . . . . 100.00 254 100.00 100.00 6.31e-100 . . . . 4307 1 11 no REF XP_005068717 . "PREDICTED: major prion protein [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 6.31e-100 . . . . 4307 1 12 no REF XP_012967855 . "PREDICTED: major prion protein [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 6.31e-100 . . . . 4307 1 13 no SP P04273 . "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" . . . . . 100.00 254 100.00 100.00 6.31e-100 . . . . 4307 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'recombinant Syrian hamster prion protein' common 4307 1 'SHa rPrP(90-231)' abbreviation 4307 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 90 GLY . 4307 1 2 91 GLN . 4307 1 3 92 GLY . 4307 1 4 93 GLY . 4307 1 5 94 GLY . 4307 1 6 95 THR . 4307 1 7 96 HIS . 4307 1 8 97 ASN . 4307 1 9 98 GLN . 4307 1 10 99 TRP . 4307 1 11 100 ASN . 4307 1 12 101 LYS . 4307 1 13 102 PRO . 4307 1 14 103 SER . 4307 1 15 104 LYS . 4307 1 16 105 PRO . 4307 1 17 106 LYS . 4307 1 18 107 THR . 4307 1 19 108 ASN . 4307 1 20 109 MET . 4307 1 21 110 LYS . 4307 1 22 111 HIS . 4307 1 23 112 MET . 4307 1 24 113 ALA . 4307 1 25 114 GLY . 4307 1 26 115 ALA . 4307 1 27 116 ALA . 4307 1 28 117 ALA . 4307 1 29 118 ALA . 4307 1 30 119 GLY . 4307 1 31 120 ALA . 4307 1 32 121 VAL . 4307 1 33 122 VAL . 4307 1 34 123 GLY . 4307 1 35 124 GLY . 4307 1 36 125 LEU . 4307 1 37 126 GLY . 4307 1 38 127 GLY . 4307 1 39 128 TYR . 4307 1 40 129 MET . 4307 1 41 130 LEU . 4307 1 42 131 GLY . 4307 1 43 132 SER . 4307 1 44 133 ALA . 4307 1 45 134 MET . 4307 1 46 135 SER . 4307 1 47 136 ARG . 4307 1 48 137 PRO . 4307 1 49 138 MET . 4307 1 50 139 MET . 4307 1 51 140 HIS . 4307 1 52 141 PHE . 4307 1 53 142 GLY . 4307 1 54 143 ASN . 4307 1 55 144 ASP . 4307 1 56 145 TRP . 4307 1 57 146 GLU . 4307 1 58 147 ASP . 4307 1 59 148 ARG . 4307 1 60 149 TYR . 4307 1 61 150 TYR . 4307 1 62 151 ARG . 4307 1 63 152 GLU . 4307 1 64 153 ASN . 4307 1 65 154 MET . 4307 1 66 155 ASN . 4307 1 67 156 ARG . 4307 1 68 157 TYR . 4307 1 69 158 PRO . 4307 1 70 159 ASN . 4307 1 71 160 GLN . 4307 1 72 161 VAL . 4307 1 73 162 TYR . 4307 1 74 163 TYR . 4307 1 75 164 ARG . 4307 1 76 165 PRO . 4307 1 77 166 VAL . 4307 1 78 167 ASP . 4307 1 79 168 GLN . 4307 1 80 169 TYR . 4307 1 81 170 ASN . 4307 1 82 171 ASN . 4307 1 83 172 GLN . 4307 1 84 173 ASN . 4307 1 85 174 ASN . 4307 1 86 175 PHE . 4307 1 87 176 VAL . 4307 1 88 177 HIS . 4307 1 89 178 ASP . 4307 1 90 179 CYS . 4307 1 91 180 VAL . 4307 1 92 181 ASN . 4307 1 93 182 ILE . 4307 1 94 183 THR . 4307 1 95 184 ILE . 4307 1 96 185 LYS . 4307 1 97 186 GLN . 4307 1 98 187 HIS . 4307 1 99 188 THR . 4307 1 100 189 VAL . 4307 1 101 190 THR . 4307 1 102 191 THR . 4307 1 103 192 THR . 4307 1 104 193 THR . 4307 1 105 194 LYS . 4307 1 106 195 GLY . 4307 1 107 196 GLU . 4307 1 108 197 ASN . 4307 1 109 198 PHE . 4307 1 110 199 THR . 4307 1 111 200 GLU . 4307 1 112 201 THR . 4307 1 113 202 ASP . 4307 1 114 203 ILE . 4307 1 115 204 LYS . 4307 1 116 205 ILE . 4307 1 117 206 MET . 4307 1 118 207 GLU . 4307 1 119 208 ARG . 4307 1 120 209 VAL . 4307 1 121 210 VAL . 4307 1 122 211 GLU . 4307 1 123 212 GLN . 4307 1 124 213 MET . 4307 1 125 214 CYS . 4307 1 126 215 THR . 4307 1 127 216 THR . 4307 1 128 217 GLN . 4307 1 129 218 TYR . 4307 1 130 219 GLN . 4307 1 131 220 LYS . 4307 1 132 221 GLU . 4307 1 133 222 SER . 4307 1 134 223 GLN . 4307 1 135 224 ALA . 4307 1 136 225 TYR . 4307 1 137 226 TYR . 4307 1 138 227 ASP . 4307 1 139 228 GLY . 4307 1 140 229 ARG . 4307 1 141 230 ARG . 4307 1 142 231 SER . 4307 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 4307 1 . GLN 2 2 4307 1 . GLY 3 3 4307 1 . GLY 4 4 4307 1 . GLY 5 5 4307 1 . THR 6 6 4307 1 . HIS 7 7 4307 1 . ASN 8 8 4307 1 . GLN 9 9 4307 1 . TRP 10 10 4307 1 . ASN 11 11 4307 1 . LYS 12 12 4307 1 . PRO 13 13 4307 1 . SER 14 14 4307 1 . LYS 15 15 4307 1 . PRO 16 16 4307 1 . LYS 17 17 4307 1 . THR 18 18 4307 1 . ASN 19 19 4307 1 . MET 20 20 4307 1 . LYS 21 21 4307 1 . HIS 22 22 4307 1 . MET 23 23 4307 1 . ALA 24 24 4307 1 . GLY 25 25 4307 1 . ALA 26 26 4307 1 . ALA 27 27 4307 1 . ALA 28 28 4307 1 . ALA 29 29 4307 1 . GLY 30 30 4307 1 . ALA 31 31 4307 1 . VAL 32 32 4307 1 . VAL 33 33 4307 1 . GLY 34 34 4307 1 . GLY 35 35 4307 1 . LEU 36 36 4307 1 . GLY 37 37 4307 1 . GLY 38 38 4307 1 . TYR 39 39 4307 1 . MET 40 40 4307 1 . LEU 41 41 4307 1 . GLY 42 42 4307 1 . SER 43 43 4307 1 . ALA 44 44 4307 1 . MET 45 45 4307 1 . SER 46 46 4307 1 . ARG 47 47 4307 1 . PRO 48 48 4307 1 . MET 49 49 4307 1 . MET 50 50 4307 1 . HIS 51 51 4307 1 . PHE 52 52 4307 1 . GLY 53 53 4307 1 . ASN 54 54 4307 1 . ASP 55 55 4307 1 . TRP 56 56 4307 1 . GLU 57 57 4307 1 . ASP 58 58 4307 1 . ARG 59 59 4307 1 . TYR 60 60 4307 1 . TYR 61 61 4307 1 . ARG 62 62 4307 1 . GLU 63 63 4307 1 . ASN 64 64 4307 1 . MET 65 65 4307 1 . ASN 66 66 4307 1 . ARG 67 67 4307 1 . TYR 68 68 4307 1 . PRO 69 69 4307 1 . ASN 70 70 4307 1 . GLN 71 71 4307 1 . VAL 72 72 4307 1 . TYR 73 73 4307 1 . TYR 74 74 4307 1 . ARG 75 75 4307 1 . PRO 76 76 4307 1 . VAL 77 77 4307 1 . ASP 78 78 4307 1 . GLN 79 79 4307 1 . TYR 80 80 4307 1 . ASN 81 81 4307 1 . ASN 82 82 4307 1 . GLN 83 83 4307 1 . ASN 84 84 4307 1 . ASN 85 85 4307 1 . PHE 86 86 4307 1 . VAL 87 87 4307 1 . HIS 88 88 4307 1 . ASP 89 89 4307 1 . CYS 90 90 4307 1 . VAL 91 91 4307 1 . ASN 92 92 4307 1 . ILE 93 93 4307 1 . THR 94 94 4307 1 . ILE 95 95 4307 1 . LYS 96 96 4307 1 . GLN 97 97 4307 1 . HIS 98 98 4307 1 . THR 99 99 4307 1 . VAL 100 100 4307 1 . THR 101 101 4307 1 . THR 102 102 4307 1 . THR 103 103 4307 1 . THR 104 104 4307 1 . LYS 105 105 4307 1 . GLY 106 106 4307 1 . GLU 107 107 4307 1 . ASN 108 108 4307 1 . PHE 109 109 4307 1 . THR 110 110 4307 1 . GLU 111 111 4307 1 . THR 112 112 4307 1 . ASP 113 113 4307 1 . ILE 114 114 4307 1 . LYS 115 115 4307 1 . ILE 116 116 4307 1 . MET 117 117 4307 1 . GLU 118 118 4307 1 . ARG 119 119 4307 1 . VAL 120 120 4307 1 . VAL 121 121 4307 1 . GLU 122 122 4307 1 . GLN 123 123 4307 1 . MET 124 124 4307 1 . CYS 125 125 4307 1 . THR 126 126 4307 1 . THR 127 127 4307 1 . GLN 128 128 4307 1 . TYR 129 129 4307 1 . GLN 130 130 4307 1 . LYS 131 131 4307 1 . GLU 132 132 4307 1 . SER 133 133 4307 1 . GLN 134 134 4307 1 . ALA 135 135 4307 1 . TYR 136 136 4307 1 . TYR 137 137 4307 1 . ASP 138 138 4307 1 . GLY 139 139 4307 1 . ARG 140 140 4307 1 . ARG 141 141 4307 1 . SER 142 142 4307 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 4307 _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 $rPrP(90-231) . 10036 . . 'Microcricetus aureus' 'Syrian hamster' . . Eukaryota Metazoa Microcricetus aureus . . . . . . . . . . . . . . . . 'PrP Gene' . . . . 4307 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 4307 _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 $rPrP(90-231) . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 27C7 . . . . . . . . . . . 55244 . . . . . . . . . . 4307 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4307 _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 'recombinant Syrian hamster prion protein' '[U-13C; U-15N]' . . 1 $rPrP(90-231) . . . 0.7 1.3 mM . . . . 4307 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond._set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond._set_1 _Sample_condition_list.Entry_ID 4307 _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 5.2 0.2 n/a 4307 1 temperature 298 1 K 4307 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 4307 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.6 _Software.Details ; Sparky is a graphical program for the assignment of multidimensional NMR spectra. It provides interactive and graphical tools that make it easy to work with multiple hetero- as well as homo-nuclear NMR spectra in a flexible and correlated fashion. The assignment results can be displyed and examined with the graphical representation of spin systems or 3D models of the molecule. The use of Sparky is very intuitive. The procedure of protein backbone assignment is largely automated. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID anotation 4307 1 assignment 4307 1 bookkeeping 4307 1 'peak picking' 4307 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4307 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4307 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4307 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 4307 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model RMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 4307 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4307 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AMX . 500 . . . 4307 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 4307 1 3 NMR_spectrometer_3 Bruker RMX . 750 . . . 4307 1 4 NMR_spectrometer_4 Varian 'Unity Plus' . 600 . . . 4307 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 4307 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 2 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 3 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 5 HBHA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 6 C(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 7 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 8 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4307 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4307 _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 0.0 . indirect 0.251449530 . . . . . . . . . 4307 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4307 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4307 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4307 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond._set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The error of a chemical shift is reported as the standard deviation of the chemical shifts of all the peaks assigned to the specific nucleus in all the spectra used. The minimum error is set to 0.01 ppm for 1H, and 0.05 ppm for 13C and 15N. ; _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_1 . 4307 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 46.02 0.05 . 1 . . . . . . . . 4307 1 2 . 1 1 2 2 GLN CA C 13 56.42 0.09 . 1 . . . . . . . . 4307 1 3 . 1 1 2 2 GLN CB C 13 29.96 0.09 . 1 . . . . . . . . 4307 1 4 . 1 1 2 2 GLN CG C 13 34.05 0.09 . 1 . . . . . . . . 4307 1 5 . 1 1 2 2 GLN HA H 1 4.46 0.01 . 1 . . . . . . . . 4307 1 6 . 1 1 2 2 GLN HB2 H 1 2.17 0.01 . 1 . . . . . . . . 4307 1 7 . 1 1 2 2 GLN HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4307 1 8 . 1 1 2 2 GLN H H 1 8.32 0.01 . 1 . . . . . . . . 4307 1 9 . 1 1 2 2 GLN HE21 H 1 7.54 0.01 . 1 . . . . . . . . 4307 1 10 . 1 1 2 2 GLN HE22 H 1 6.87 0.01 . 1 . . . . . . . . 4307 1 11 . 1 1 2 2 GLN N N 15 120.22 0.06 . 1 . . . . . . . . 4307 1 12 . 1 1 2 2 GLN NE2 N 15 111.76 0.05 . 1 . . . . . . . . 4307 1 13 . 1 1 2 2 GLN HG2 H 1 2.41 0.01 . 2 . . . . . . . . 4307 1 14 . 1 1 3 3 GLY CA C 13 45.58 0.05 . 1 . . . . . . . . 4307 1 15 . 1 1 3 3 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 4307 1 16 . 1 1 3 3 GLY N N 15 110.94 0.05 . 1 . . . . . . . . 4307 1 17 . 1 1 3 3 GLY HA2 H 1 4.04 0.01 . 2 . . . . . . . . 4307 1 18 . 1 1 4 4 GLY CA C 13 45.60 0.05 . 1 . . . . . . . . 4307 1 19 . 1 1 4 4 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 4307 1 20 . 1 1 4 4 GLY N N 15 108.58 0.05 . 1 . . . . . . . . 4307 1 21 . 1 1 5 5 GLY CA C 13 45.56 0.05 . 1 . . . . . . . . 4307 1 22 . 1 1 5 5 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 4307 1 23 . 1 1 5 5 GLY N N 15 108.97 0.05 . 1 . . . . . . . . 4307 1 24 . 1 1 5 5 GLY HA2 H 1 4.04 0.01 . 2 . . . . . . . . 4307 1 25 . 1 1 6 6 THR CA C 13 62.21 0.05 . 1 . . . . . . . . 4307 1 26 . 1 1 6 6 THR CB C 13 70.07 0.08 . 1 . . . . . . . . 4307 1 27 . 1 1 6 6 THR CG2 C 13 21.80 0.08 . 1 . . . . . . . . 4307 1 28 . 1 1 6 6 THR HA H 1 4.33 0.01 . 1 . . . . . . . . 4307 1 29 . 1 1 6 6 THR HB H 1 4.21 0.01 . 1 . . . . . . . . 4307 1 30 . 1 1 6 6 THR H H 1 8.11 0.01 . 1 . . . . . . . . 4307 1 31 . 1 1 6 6 THR N N 15 113.34 0.05 . 1 . . . . . . . . 4307 1 32 . 1 1 6 6 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 4307 1 33 . 1 1 6 6 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 4307 1 34 . 1 1 6 6 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 4307 1 35 . 1 1 7 7 HIS CA C 13 55.66 0.05 . 1 . . . . . . . . 4307 1 36 . 1 1 7 7 HIS CB C 13 29.52 0.15 . 1 . . . . . . . . 4307 1 37 . 1 1 7 7 HIS HA H 1 4.72 0.01 . 1 . . . . . . . . 4307 1 38 . 1 1 7 7 HIS HB2 H 1 3.27 0.01 . 1 . . . . . . . . 4307 1 39 . 1 1 7 7 HIS HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4307 1 40 . 1 1 7 7 HIS HD2 H 1 7.11 0.02 . 1 . . . . . . . . 4307 1 41 . 1 1 7 7 HIS H H 1 8.57 0.01 . 1 . . . . . . . . 4307 1 42 . 1 1 7 7 HIS N N 15 120.75 0.05 . 1 . . . . . . . . 4307 1 43 . 1 1 8 8 ASN CA C 13 53.67 0.05 . 1 . . . . . . . . 4307 1 44 . 1 1 8 8 ASN CB C 13 39.11 0.07 . 1 . . . . . . . . 4307 1 45 . 1 1 8 8 ASN HA H 1 4.63 0.01 . 1 . . . . . . . . 4307 1 46 . 1 1 8 8 ASN H H 1 8.41 0.01 . 1 . . . . . . . . 4307 1 47 . 1 1 8 8 ASN HD21 H 1 7.52 0.01 . 1 . . . . . . . . 4307 1 48 . 1 1 8 8 ASN HD22 H 1 6.90 0.01 . 1 . . . . . . . . 4307 1 49 . 1 1 8 8 ASN N N 15 119.99 0.05 . 1 . . . . . . . . 4307 1 50 . 1 1 8 8 ASN ND2 N 15 112.25 0.05 . 1 . . . . . . . . 4307 1 51 . 1 1 8 8 ASN HB2 H 1 2.69 0.01 . 2 . . . . . . . . 4307 1 52 . 1 1 9 9 GLN CA C 13 56.51 0.05 . 1 . . . . . . . . 4307 1 53 . 1 1 9 9 GLN CB C 13 29.48 0.08 . 1 . . . . . . . . 4307 1 54 . 1 1 9 9 GLN CG C 13 33.81 0.05 . 1 . . . . . . . . 4307 1 55 . 1 1 9 9 GLN HA H 1 4.27 0.01 . 1 . . . . . . . . 4307 1 56 . 1 1 9 9 GLN HB2 H 1 1.96 0.01 . 1 . . . . . . . . 4307 1 57 . 1 1 9 9 GLN HB3 H 1 1.88 0.01 . 1 . . . . . . . . 4307 1 58 . 1 1 9 9 GLN H H 1 8.38 0.01 . 1 . . . . . . . . 4307 1 59 . 1 1 9 9 GLN HE21 H 1 7.38 0.01 . 1 . . . . . . . . 4307 1 60 . 1 1 9 9 GLN HE22 H 1 6.83 0.01 . 1 . . . . . . . . 4307 1 61 . 1 1 9 9 GLN N N 15 120.64 0.05 . 1 . . . . . . . . 4307 1 62 . 1 1 9 9 GLN NE2 N 15 111.70 0.05 . 1 . . . . . . . . 4307 1 63 . 1 1 9 9 GLN HG2 H 1 2.15 0.01 . 2 . . . . . . . . 4307 1 64 . 1 1 10 10 TRP CA C 13 57.42 0.05 . 1 . . . . . . . . 4307 1 65 . 1 1 10 10 TRP CB C 13 29.76 0.06 . 1 . . . . . . . . 4307 1 66 . 1 1 10 10 TRP HA H 1 4.73 0.01 . 1 . . . . . . . . 4307 1 67 . 1 1 10 10 TRP HB2 H 1 3.35 0.01 . 1 . . . . . . . . 4307 1 68 . 1 1 10 10 TRP HB3 H 1 3.25 0.01 . 1 . . . . . . . . 4307 1 69 . 1 1 10 10 TRP HD1 H 1 7.28 0.01 . 1 . . . . . . . . 4307 1 70 . 1 1 10 10 TRP HE3 H 1 7.41 0.01 . 1 . . . . . . . . 4307 1 71 . 1 1 10 10 TRP HH2 H 1 8.03 0.01 . 1 . . . . . . . . 4307 1 72 . 1 1 10 10 TRP H H 1 8.13 0.01 . 1 . . . . . . . . 4307 1 73 . 1 1 10 10 TRP HE1 H 1 10.12 0.04 . 1 . . . . . . . . 4307 1 74 . 1 1 10 10 TRP HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 4307 1 75 . 1 1 10 10 TRP HZ3 H 1 7.64 0.01 . 1 . . . . . . . . 4307 1 76 . 1 1 10 10 TRP N N 15 121.63 0.05 . 1 . . . . . . . . 4307 1 77 . 1 1 10 10 TRP NE1 N 15 129.45 0.11 . 1 . . . . . . . . 4307 1 78 . 1 1 11 11 ASN CA C 13 53.19 0.05 . 1 . . . . . . . . 4307 1 79 . 1 1 11 11 ASN CB C 13 39.19 0.05 . 1 . . . . . . . . 4307 1 80 . 1 1 11 11 ASN HA H 1 4.66 0.01 . 1 . . . . . . . . 4307 1 81 . 1 1 11 11 ASN HB2 H 1 2.64 0.02 . 1 . . . . . . . . 4307 1 82 . 1 1 11 11 ASN HB3 H 1 2.60 0.01 . 1 . . . . . . . . 4307 1 83 . 1 1 11 11 ASN H H 1 8.13 0.01 . 1 . . . . . . . . 4307 1 84 . 1 1 11 11 ASN HD21 H 1 7.49 0.01 . 1 . . . . . . . . 4307 1 85 . 1 1 11 11 ASN HD22 H 1 6.85 0.01 . 1 . . . . . . . . 4307 1 86 . 1 1 11 11 ASN N N 15 120.50 0.05 . 1 . . . . . . . . 4307 1 87 . 1 1 11 11 ASN ND2 N 15 112.30 0.23 . 1 . . . . . . . . 4307 1 88 . 1 1 12 12 LYS CA C 13 54.53 0.05 . 1 . . . . . . . . 4307 1 89 . 1 1 12 12 LYS CB C 13 32.89 0.10 . 1 . . . . . . . . 4307 1 90 . 1 1 12 12 LYS CD C 13 29.49 0.05 . 1 . . . . . . . . 4307 1 91 . 1 1 12 12 LYS CE C 13 42.47 0.05 . 1 . . . . . . . . 4307 1 92 . 1 1 12 12 LYS CG C 13 24.93 0.08 . 1 . . . . . . . . 4307 1 93 . 1 1 12 12 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4307 1 94 . 1 1 12 12 LYS HB2 H 1 1.81 0.01 . 1 . . . . . . . . 4307 1 95 . 1 1 12 12 LYS HB3 H 1 1.68 0.01 . 1 . . . . . . . . 4307 1 96 . 1 1 12 12 LYS HG2 H 1 1.70 0.01 . 1 . . . . . . . . 4307 1 97 . 1 1 12 12 LYS HG3 H 1 1.44 0.01 . 1 . . . . . . . . 4307 1 98 . 1 1 12 12 LYS H H 1 8.02 0.01 . 1 . . . . . . . . 4307 1 99 . 1 1 12 12 LYS N N 15 122.74 0.05 . 1 . . . . . . . . 4307 1 100 . 1 1 12 12 LYS HD2 H 1 1.71 0.01 . 2 . . . . . . . . 4307 1 101 . 1 1 12 12 LYS HE2 H 1 3.01 0.01 . 2 . . . . . . . . 4307 1 102 . 1 1 13 13 PRO CA C 13 63.40 0.06 . 1 . . . . . . . . 4307 1 103 . 1 1 13 13 PRO CB C 13 32.45 0.07 . 1 . . . . . . . . 4307 1 104 . 1 1 13 13 PRO CD C 13 51.03 0.05 . 1 . . . . . . . . 4307 1 105 . 1 1 13 13 PRO CG C 13 27.61 0.16 . 1 . . . . . . . . 4307 1 106 . 1 1 13 13 PRO HA H 1 4.46 0.01 . 1 . . . . . . . . 4307 1 107 . 1 1 13 13 PRO HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4307 1 108 . 1 1 13 13 PRO HB3 H 1 1.94 0.01 . 1 . . . . . . . . 4307 1 109 . 1 1 13 13 PRO HD3 H 1 3.84 0.01 . 1 . . . . . . . . 4307 1 110 . 1 1 13 13 PRO HD2 H 1 3.67 0.01 . 1 . . . . . . . . 4307 1 111 . 1 1 13 13 PRO HG2 H 1 2.06 0.01 . 2 . . . . . . . . 4307 1 112 . 1 1 14 14 SER CA C 13 58.35 0.09 . 1 . . . . . . . . 4307 1 113 . 1 1 14 14 SER CB C 13 64.38 0.07 . 1 . . . . . . . . 4307 1 114 . 1 1 14 14 SER HA H 1 4.48 0.01 . 1 . . . . . . . . 4307 1 115 . 1 1 14 14 SER H H 1 8.42 0.01 . 1 . . . . . . . . 4307 1 116 . 1 1 14 14 SER N N 15 116.93 0.05 . 1 . . . . . . . . 4307 1 117 . 1 1 14 14 SER HB2 H 1 3.87 0.01 . 2 . . . . . . . . 4307 1 118 . 1 1 15 15 LYS CA C 13 54.55 0.06 . 1 . . . . . . . . 4307 1 119 . 1 1 15 15 LYS CB C 13 32.98 0.05 . 1 . . . . . . . . 4307 1 120 . 1 1 15 15 LYS CD C 13 29.54 0.06 . 1 . . . . . . . . 4307 1 121 . 1 1 15 15 LYS CE C 13 42.41 0.05 . 1 . . . . . . . . 4307 1 122 . 1 1 15 15 LYS CG C 13 24.98 0.06 . 1 . . . . . . . . 4307 1 123 . 1 1 15 15 LYS HA H 1 4.66 0.01 . 1 . . . . . . . . 4307 1 124 . 1 1 15 15 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4307 1 125 . 1 1 15 15 LYS HB3 H 1 1.75 0.01 . 1 . . . . . . . . 4307 1 126 . 1 1 15 15 LYS HG2 H 1 1.74 0.01 . 1 . . . . . . . . 4307 1 127 . 1 1 15 15 LYS HG3 H 1 1.50 0.01 . 1 . . . . . . . . 4307 1 128 . 1 1 15 15 LYS H H 1 8.32 0.01 . 1 . . . . . . . . 4307 1 129 . 1 1 15 15 LYS N N 15 124.23 0.05 . 1 . . . . . . . . 4307 1 130 . 1 1 15 15 LYS HD2 H 1 1.74 0.01 . 2 . . . . . . . . 4307 1 131 . 1 1 15 15 LYS HE2 H 1 3.03 0.01 . 2 . . . . . . . . 4307 1 132 . 1 1 15 15 LYS HZ1 H 1 7.62 0.01 . 2 . . . . . . . . 4307 1 133 . 1 1 15 15 LYS HZ2 H 1 7.62 0.01 . 2 . . . . . . . . 4307 1 134 . 1 1 15 15 LYS HZ3 H 1 7.62 0.01 . 2 . . . . . . . . 4307 1 135 . 1 1 16 16 PRO CA C 13 63.39 0.05 . 1 . . . . . . . . 4307 1 136 . 1 1 16 16 PRO CB C 13 32.53 0.05 . 1 . . . . . . . . 4307 1 137 . 1 1 16 16 PRO CD C 13 50.99 0.05 . 1 . . . . . . . . 4307 1 138 . 1 1 16 16 PRO CG C 13 27.76 0.05 . 1 . . . . . . . . 4307 1 139 . 1 1 16 16 PRO HA H 1 4.47 0.01 . 1 . . . . . . . . 4307 1 140 . 1 1 16 16 PRO HB2 H 1 2.33 0.01 . 1 . . . . . . . . 4307 1 141 . 1 1 16 16 PRO HB3 H 1 1.94 0.01 . 1 . . . . . . . . 4307 1 142 . 1 1 16 16 PRO HD3 H 1 3.84 0.01 . 1 . . . . . . . . 4307 1 143 . 1 1 16 16 PRO HD2 H 1 3.66 0.01 . 1 . . . . . . . . 4307 1 144 . 1 1 16 16 PRO HG2 H 1 2.05 0.01 . 2 . . . . . . . . 4307 1 145 . 1 1 17 17 LYS CA C 13 56.72 0.05 . 1 . . . . . . . . 4307 1 146 . 1 1 17 17 LYS CB C 13 33.25 0.05 . 1 . . . . . . . . 4307 1 147 . 1 1 17 17 LYS CD C 13 29.47 0.05 . 1 . . . . . . . . 4307 1 148 . 1 1 17 17 LYS CE C 13 42.48 0.05 . 1 . . . . . . . . 4307 1 149 . 1 1 17 17 LYS CG C 13 25.24 0.06 . 1 . . . . . . . . 4307 1 150 . 1 1 17 17 LYS HA H 1 4.39 0.01 . 1 . . . . . . . . 4307 1 151 . 1 1 17 17 LYS HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4307 1 152 . 1 1 17 17 LYS HB3 H 1 1.80 0.01 . 1 . . . . . . . . 4307 1 153 . 1 1 17 17 LYS HG2 H 1 1.75 0.01 . 1 . . . . . . . . 4307 1 154 . 1 1 17 17 LYS HG3 H 1 1.54 0.01 . 1 . . . . . . . . 4307 1 155 . 1 1 17 17 LYS H H 1 8.52 0.01 . 1 . . . . . . . . 4307 1 156 . 1 1 17 17 LYS N N 15 122.12 0.05 . 1 . . . . . . . . 4307 1 157 . 1 1 17 17 LYS HD2 H 1 1.75 0.01 . 2 . . . . . . . . 4307 1 158 . 1 1 17 17 LYS HE2 H 1 3.06 0.01 . 2 . . . . . . . . 4307 1 159 . 1 1 18 18 THR CA C 13 61.95 0.05 . 1 . . . . . . . . 4307 1 160 . 1 1 18 18 THR CB C 13 70.31 0.09 . 1 . . . . . . . . 4307 1 161 . 1 1 18 18 THR CG2 C 13 21.88 0.07 . 1 . . . . . . . . 4307 1 162 . 1 1 18 18 THR HA H 1 4.36 0.01 . 1 . . . . . . . . 4307 1 163 . 1 1 18 18 THR HB H 1 4.22 0.01 . 1 . . . . . . . . 4307 1 164 . 1 1 18 18 THR H H 1 8.14 0.01 . 1 . . . . . . . . 4307 1 165 . 1 1 18 18 THR N N 15 115.28 0.05 . 1 . . . . . . . . 4307 1 166 . 1 1 18 18 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 4307 1 167 . 1 1 18 18 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 4307 1 168 . 1 1 18 18 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 4307 1 169 . 1 1 19 19 ASN CA C 13 53.51 0.12 . 1 . . . . . . . . 4307 1 170 . 1 1 19 19 ASN CB C 13 39.15 0.05 . 1 . . . . . . . . 4307 1 171 . 1 1 19 19 ASN HA H 1 4.76 0.01 . 1 . . . . . . . . 4307 1 172 . 1 1 19 19 ASN HB2 H 1 2.87 0.01 . 1 . . . . . . . . 4307 1 173 . 1 1 19 19 ASN HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4307 1 174 . 1 1 19 19 ASN H H 1 8.55 0.01 . 1 . . . . . . . . 4307 1 175 . 1 1 19 19 ASN HD21 H 1 7.61 0.01 . 1 . . . . . . . . 4307 1 176 . 1 1 19 19 ASN HD22 H 1 6.90 0.01 . 1 . . . . . . . . 4307 1 177 . 1 1 19 19 ASN N N 15 121.46 0.05 . 1 . . . . . . . . 4307 1 178 . 1 1 19 19 ASN ND2 N 15 112.14 0.05 . 1 . . . . . . . . 4307 1 179 . 1 1 20 20 MET CA C 13 55.88 0.06 . 1 . . . . . . . . 4307 1 180 . 1 1 20 20 MET CB C 13 33.26 0.10 . 1 . . . . . . . . 4307 1 181 . 1 1 20 20 MET CE C 13 17.36 0.11 . 1 . . . . . . . . 4307 1 182 . 1 1 20 20 MET CG C 13 32.45 0.24 . 1 . . . . . . . . 4307 1 183 . 1 1 20 20 MET HA H 1 4.48 0.01 . 1 . . . . . . . . 4307 1 184 . 1 1 20 20 MET HB2 H 1 2.10 0.01 . 1 . . . . . . . . 4307 1 185 . 1 1 20 20 MET HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4307 1 186 . 1 1 20 20 MET HG2 H 1 2.60 0.01 . 1 . . . . . . . . 4307 1 187 . 1 1 20 20 MET HG3 H 1 2.54 0.01 . 1 . . . . . . . . 4307 1 188 . 1 1 20 20 MET H H 1 8.35 0.01 . 1 . . . . . . . . 4307 1 189 . 1 1 20 20 MET N N 15 121.39 0.05 . 1 . . . . . . . . 4307 1 190 . 1 1 20 20 MET HE1 H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 191 . 1 1 20 20 MET HE2 H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 192 . 1 1 20 20 MET HE3 H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 193 . 1 1 21 21 LYS CA C 13 56.76 0.05 . 1 . . . . . . . . 4307 1 194 . 1 1 21 21 LYS CB C 13 33.30 0.05 . 1 . . . . . . . . 4307 1 195 . 1 1 21 21 LYS CD C 13 29.43 0.05 . 1 . . . . . . . . 4307 1 196 . 1 1 21 21 LYS CE C 13 42.45 0.05 . 1 . . . . . . . . 4307 1 197 . 1 1 21 21 LYS CG C 13 25.18 0.05 . 1 . . . . . . . . 4307 1 198 . 1 1 21 21 LYS HA H 1 4.28 0.01 . 1 . . . . . . . . 4307 1 199 . 1 1 21 21 LYS HG2 H 1 1.70 0.01 . 1 . . . . . . . . 4307 1 200 . 1 1 21 21 LYS HG3 H 1 1.43 0.02 . 1 . . . . . . . . 4307 1 201 . 1 1 21 21 LYS H H 1 8.30 0.01 . 1 . . . . . . . . 4307 1 202 . 1 1 21 21 LYS N N 15 122.32 0.05 . 1 . . . . . . . . 4307 1 203 . 1 1 21 21 LYS HB2 H 1 1.77 0.01 . 2 . . . . . . . . 4307 1 204 . 1 1 21 21 LYS HD2 H 1 1.70 0.01 . 2 . . . . . . . . 4307 1 205 . 1 1 21 21 LYS HE2 H 1 3.01 0.01 . 2 . . . . . . . . 4307 1 206 . 1 1 22 22 HIS CA C 13 55.71 0.05 . 1 . . . . . . . . 4307 1 207 . 1 1 22 22 HIS CB C 13 29.62 0.05 . 1 . . . . . . . . 4307 1 208 . 1 1 22 22 HIS HA H 1 4.74 0.01 . 1 . . . . . . . . 4307 1 209 . 1 1 22 22 HIS HB2 H 1 3.26 0.01 . 1 . . . . . . . . 4307 1 210 . 1 1 22 22 HIS HB3 H 1 3.18 0.01 . 1 . . . . . . . . 4307 1 211 . 1 1 22 22 HIS H H 1 8.49 0.01 . 1 . . . . . . . . 4307 1 212 . 1 1 22 22 HIS HD1 H 1 12.12 0.02 . 1 . . . . . . . . 4307 1 213 . 1 1 22 22 HIS N N 15 119.96 0.05 . 1 . . . . . . . . 4307 1 214 . 1 1 23 23 MET CA C 13 55.62 0.08 . 1 . . . . . . . . 4307 1 215 . 1 1 23 23 MET CB C 13 33.36 0.09 . 1 . . . . . . . . 4307 1 216 . 1 1 23 23 MET CE C 13 17.50 0.05 . 1 . . . . . . . . 4307 1 217 . 1 1 23 23 MET CG C 13 32.51 0.10 . 1 . . . . . . . . 4307 1 218 . 1 1 23 23 MET HA H 1 4.50 0.01 . 1 . . . . . . . . 4307 1 219 . 1 1 23 23 MET HB2 H 1 2.11 0.01 . 1 . . . . . . . . 4307 1 220 . 1 1 23 23 MET HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4307 1 221 . 1 1 23 23 MET HG2 H 1 2.61 0.02 . 1 . . . . . . . . 4307 1 222 . 1 1 23 23 MET HG3 H 1 2.53 0.01 . 1 . . . . . . . . 4307 1 223 . 1 1 23 23 MET H H 1 8.41 0.01 . 1 . . . . . . . . 4307 1 224 . 1 1 23 23 MET N N 15 122.73 0.05 . 1 . . . . . . . . 4307 1 225 . 1 1 23 23 MET HE1 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 226 . 1 1 23 23 MET HE2 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 227 . 1 1 23 23 MET HE3 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 228 . 1 1 24 24 ALA CA C 13 52.98 0.05 . 1 . . . . . . . . 4307 1 229 . 1 1 24 24 ALA CB C 13 19.66 0.05 . 1 . . . . . . . . 4307 1 230 . 1 1 24 24 ALA HA H 1 4.36 0.01 . 1 . . . . . . . . 4307 1 231 . 1 1 24 24 ALA H H 1 8.42 0.01 . 1 . . . . . . . . 4307 1 232 . 1 1 24 24 ALA N N 15 125.86 0.05 . 1 . . . . . . . . 4307 1 233 . 1 1 24 24 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 4307 1 234 . 1 1 24 24 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 4307 1 235 . 1 1 24 24 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 4307 1 236 . 1 1 25 25 GLY CA C 13 45.54 0.05 . 1 . . . . . . . . 4307 1 237 . 1 1 25 25 GLY H H 1 8.39 0.01 . 1 . . . . . . . . 4307 1 238 . 1 1 25 25 GLY N N 15 108.59 0.05 . 1 . . . . . . . . 4307 1 239 . 1 1 25 25 GLY HA2 H 1 3.98 0.01 . 2 . . . . . . . . 4307 1 240 . 1 1 26 26 ALA CA C 13 52.83 0.05 . 1 . . . . . . . . 4307 1 241 . 1 1 26 26 ALA CB C 13 19.72 0.09 . 1 . . . . . . . . 4307 1 242 . 1 1 26 26 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 4307 1 243 . 1 1 26 26 ALA H H 1 8.16 0.01 . 1 . . . . . . . . 4307 1 244 . 1 1 26 26 ALA N N 15 123.98 0.05 . 1 . . . . . . . . 4307 1 245 . 1 1 26 26 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 246 . 1 1 26 26 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 247 . 1 1 26 26 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 248 . 1 1 27 27 ALA CA C 13 52.81 0.06 . 1 . . . . . . . . 4307 1 249 . 1 1 27 27 ALA CB C 13 19.53 0.05 . 1 . . . . . . . . 4307 1 250 . 1 1 27 27 ALA HA H 1 4.32 0.01 . 1 . . . . . . . . 4307 1 251 . 1 1 27 27 ALA H H 1 8.23 0.01 . 1 . . . . . . . . 4307 1 252 . 1 1 27 27 ALA N N 15 123.36 0.05 . 1 . . . . . . . . 4307 1 253 . 1 1 27 27 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 254 . 1 1 27 27 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 255 . 1 1 27 27 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 256 . 1 1 28 28 ALA CA C 13 52.82 0.05 . 1 . . . . . . . . 4307 1 257 . 1 1 28 28 ALA CB C 13 19.61 0.10 . 1 . . . . . . . . 4307 1 258 . 1 1 28 28 ALA HA H 1 4.32 0.01 . 1 . . . . . . . . 4307 1 259 . 1 1 28 28 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 4307 1 260 . 1 1 28 28 ALA N N 15 123.35 0.05 . 1 . . . . . . . . 4307 1 261 . 1 1 28 28 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4307 1 262 . 1 1 28 28 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4307 1 263 . 1 1 28 28 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4307 1 264 . 1 1 29 29 ALA CA C 13 52.91 0.08 . 1 . . . . . . . . 4307 1 265 . 1 1 29 29 ALA CB C 13 19.55 0.05 . 1 . . . . . . . . 4307 1 266 . 1 1 29 29 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 4307 1 267 . 1 1 29 29 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 4307 1 268 . 1 1 29 29 ALA N N 15 123.29 0.05 . 1 . . . . . . . . 4307 1 269 . 1 1 29 29 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4307 1 270 . 1 1 29 29 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4307 1 271 . 1 1 29 29 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4307 1 272 . 1 1 30 30 GLY CA C 13 45.54 0.05 . 1 . . . . . . . . 4307 1 273 . 1 1 30 30 GLY H H 1 8.27 0.01 . 1 . . . . . . . . 4307 1 274 . 1 1 30 30 GLY N N 15 107.97 0.05 . 1 . . . . . . . . 4307 1 275 . 1 1 30 30 GLY HA2 H 1 3.97 0.01 . 2 . . . . . . . . 4307 1 276 . 1 1 31 31 ALA CA C 13 52.63 0.05 . 1 . . . . . . . . 4307 1 277 . 1 1 31 31 ALA CB C 13 19.84 0.06 . 1 . . . . . . . . 4307 1 278 . 1 1 31 31 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . 4307 1 279 . 1 1 31 31 ALA H H 1 8.08 0.01 . 1 . . . . . . . . 4307 1 280 . 1 1 31 31 ALA N N 15 123.66 0.05 . 1 . . . . . . . . 4307 1 281 . 1 1 31 31 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 4307 1 282 . 1 1 31 31 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 4307 1 283 . 1 1 31 31 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 4307 1 284 . 1 1 32 32 VAL CA C 13 62.57 0.05 . 1 . . . . . . . . 4307 1 285 . 1 1 32 32 VAL CB C 13 32.98 0.09 . 1 . . . . . . . . 4307 1 286 . 1 1 32 32 VAL CG1 C 13 21.54 0.05 . 1 . . . . . . . . 4307 1 287 . 1 1 32 32 VAL CG2 C 13 21.54 0.05 . 1 . . . . . . . . 4307 1 288 . 1 1 32 32 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 4307 1 289 . 1 1 32 32 VAL HB H 1 2.06 0.01 . 1 . . . . . . . . 4307 1 290 . 1 1 32 32 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 4307 1 291 . 1 1 32 32 VAL N N 15 119.66 0.05 . 1 . . . . . . . . 4307 1 292 . 1 1 32 32 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . 4307 1 293 . 1 1 32 32 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . 4307 1 294 . 1 1 32 32 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . 4307 1 295 . 1 1 32 32 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . 4307 1 296 . 1 1 32 32 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . 4307 1 297 . 1 1 32 32 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . 4307 1 298 . 1 1 33 33 VAL CA C 13 62.75 0.05 . 1 . . . . . . . . 4307 1 299 . 1 1 33 33 VAL CB C 13 33.04 0.05 . 1 . . . . . . . . 4307 1 300 . 1 1 33 33 VAL CG1 C 13 21.41 0.06 . 1 . . . . . . . . 4307 1 301 . 1 1 33 33 VAL CG2 C 13 21.02 0.05 . 1 . . . . . . . . 4307 1 302 . 1 1 33 33 VAL HA H 1 4.14 0.01 . 1 . . . . . . . . 4307 1 303 . 1 1 33 33 VAL HB H 1 2.05 0.01 . 1 . . . . . . . . 4307 1 304 . 1 1 33 33 VAL H H 1 8.26 0.01 . 1 . . . . . . . . 4307 1 305 . 1 1 33 33 VAL N N 15 124.61 0.05 . 1 . . . . . . . . 4307 1 306 . 1 1 33 33 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . 4307 1 307 . 1 1 33 33 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . 4307 1 308 . 1 1 33 33 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . 4307 1 309 . 1 1 33 33 VAL HG21 H 1 0.94 0.01 . 2 . . . . . . . . 4307 1 310 . 1 1 33 33 VAL HG22 H 1 0.94 0.01 . 2 . . . . . . . . 4307 1 311 . 1 1 33 33 VAL HG23 H 1 0.94 0.01 . 2 . . . . . . . . 4307 1 312 . 1 1 34 34 GLY CA C 13 45.66 0.08 . 1 . . . . . . . . 4307 1 313 . 1 1 34 34 GLY HA2 H 1 4.03 0.02 . 1 . . . . . . . . 4307 1 314 . 1 1 34 34 GLY HA3 H 1 3.98 0.01 . 1 . . . . . . . . 4307 1 315 . 1 1 34 34 GLY H H 1 8.56 0.01 . 1 . . . . . . . . 4307 1 316 . 1 1 34 34 GLY N N 15 113.34 0.05 . 1 . . . . . . . . 4307 1 317 . 1 1 35 35 GLY CA C 13 45.66 0.06 . 1 . . . . . . . . 4307 1 318 . 1 1 35 35 GLY H H 1 8.27 0.01 . 1 . . . . . . . . 4307 1 319 . 1 1 35 35 GLY N N 15 108.56 0.05 . 1 . . . . . . . . 4307 1 320 . 1 1 35 35 GLY HA2 H 1 4.04 0.01 . 2 . . . . . . . . 4307 1 321 . 1 1 36 36 LEU CA C 13 55.31 0.06 . 1 . . . . . . . . 4307 1 322 . 1 1 36 36 LEU CB C 13 42.82 0.06 . 1 . . . . . . . . 4307 1 323 . 1 1 36 36 LEU CD1 C 13 25.05 0.05 . 1 . . . . . . . . 4307 1 324 . 1 1 36 36 LEU CD2 C 13 23.86 0.05 . 1 . . . . . . . . 4307 1 325 . 1 1 36 36 LEU CG C 13 27.23 0.05 . 1 . . . . . . . . 4307 1 326 . 1 1 36 36 LEU HA H 1 4.40 0.01 . 1 . . . . . . . . 4307 1 327 . 1 1 36 36 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4307 1 328 . 1 1 36 36 LEU HB3 H 1 1.60 0.01 . 1 . . . . . . . . 4307 1 329 . 1 1 36 36 LEU HG H 1 1.58 0.01 . 1 . . . . . . . . 4307 1 330 . 1 1 36 36 LEU H H 1 8.20 0.01 . 1 . . . . . . . . 4307 1 331 . 1 1 36 36 LEU N N 15 121.85 0.05 . 1 . . . . . . . . 4307 1 332 . 1 1 36 36 LEU HD11 H 1 0.75 0.01 . 2 . . . . . . . . 4307 1 333 . 1 1 36 36 LEU HD12 H 1 0.75 0.01 . 2 . . . . . . . . 4307 1 334 . 1 1 36 36 LEU HD13 H 1 0.75 0.01 . 2 . . . . . . . . 4307 1 335 . 1 1 36 36 LEU HD21 H 1 0.67 0.01 . 2 . . . . . . . . 4307 1 336 . 1 1 36 36 LEU HD22 H 1 0.67 0.01 . 2 . . . . . . . . 4307 1 337 . 1 1 36 36 LEU HD23 H 1 0.67 0.01 . 2 . . . . . . . . 4307 1 338 . 1 1 37 37 GLY CA C 13 46.45 0.05 . 1 . . . . . . . . 4307 1 339 . 1 1 37 37 GLY HA2 H 1 3.99 0.01 . 1 . . . . . . . . 4307 1 340 . 1 1 37 37 GLY HA3 H 1 3.90 0.01 . 1 . . . . . . . . 4307 1 341 . 1 1 37 37 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 4307 1 342 . 1 1 37 37 GLY N N 15 109.81 0.05 . 1 . . . . . . . . 4307 1 343 . 1 1 38 38 GLY CA C 13 45.53 0.05 . 1 . . . . . . . . 4307 1 344 . 1 1 38 38 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . 4307 1 345 . 1 1 38 38 GLY HA3 H 1 3.82 0.01 . 1 . . . . . . . . 4307 1 346 . 1 1 38 38 GLY H H 1 8.33 0.01 . 1 . . . . . . . . 4307 1 347 . 1 1 38 38 GLY N N 15 108.95 0.05 . 1 . . . . . . . . 4307 1 348 . 1 1 39 39 TYR CA C 13 58.50 0.14 . 1 . . . . . . . . 4307 1 349 . 1 1 39 39 TYR CB C 13 40.32 0.08 . 1 . . . . . . . . 4307 1 350 . 1 1 39 39 TYR HA H 1 4.47 0.01 . 1 . . . . . . . . 4307 1 351 . 1 1 39 39 TYR HB2 H 1 2.96 0.01 . 1 . . . . . . . . 4307 1 352 . 1 1 39 39 TYR HB3 H 1 2.90 0.01 . 1 . . . . . . . . 4307 1 353 . 1 1 39 39 TYR H H 1 7.80 0.01 . 1 . . . . . . . . 4307 1 354 . 1 1 39 39 TYR N N 15 118.08 0.05 . 1 . . . . . . . . 4307 1 355 . 1 1 40 40 MET CA C 13 54.16 0.05 . 1 . . . . . . . . 4307 1 356 . 1 1 40 40 MET CB C 13 34.68 0.07 . 1 . . . . . . . . 4307 1 357 . 1 1 40 40 MET CE C 13 17.48 0.05 . 1 . . . . . . . . 4307 1 358 . 1 1 40 40 MET CG C 13 32.21 0.05 . 1 . . . . . . . . 4307 1 359 . 1 1 40 40 MET HA H 1 4.53 0.01 . 1 . . . . . . . . 4307 1 360 . 1 1 40 40 MET HB2 H 1 1.61 0.01 . 1 . . . . . . . . 4307 1 361 . 1 1 40 40 MET HB3 H 1 1.06 0.01 . 1 . . . . . . . . 4307 1 362 . 1 1 40 40 MET H H 1 9.08 0.01 . 1 . . . . . . . . 4307 1 363 . 1 1 40 40 MET N N 15 121.43 0.05 . 1 . . . . . . . . 4307 1 364 . 1 1 40 40 MET HE1 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 365 . 1 1 40 40 MET HE2 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 366 . 1 1 40 40 MET HE3 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 367 . 1 1 40 40 MET HG2 H 1 2.26 0.01 . 2 . . . . . . . . 4307 1 368 . 1 1 41 41 LEU CA C 13 53.73 0.06 . 1 . . . . . . . . 4307 1 369 . 1 1 41 41 LEU CB C 13 44.03 0.07 . 1 . . . . . . . . 4307 1 370 . 1 1 41 41 LEU CD1 C 13 26.00 0.07 . 1 . . . . . . . . 4307 1 371 . 1 1 41 41 LEU CD2 C 13 22.43 0.06 . 1 . . . . . . . . 4307 1 372 . 1 1 41 41 LEU CG C 13 26.43 0.14 . 1 . . . . . . . . 4307 1 373 . 1 1 41 41 LEU HA H 1 4.52 0.01 . 1 . . . . . . . . 4307 1 374 . 1 1 41 41 LEU HB2 H 1 1.00 0.01 . 1 . . . . . . . . 4307 1 375 . 1 1 41 41 LEU HB3 H 1 1.60 0.01 . 1 . . . . . . . . 4307 1 376 . 1 1 41 41 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 4307 1 377 . 1 1 41 41 LEU H H 1 8.08 0.01 . 1 . . . . . . . . 4307 1 378 . 1 1 41 41 LEU N N 15 121.53 0.05 . 1 . . . . . . . . 4307 1 379 . 1 1 41 41 LEU HD11 H 1 0.66 0.01 . 2 . . . . . . . . 4307 1 380 . 1 1 41 41 LEU HD12 H 1 0.66 0.01 . 2 . . . . . . . . 4307 1 381 . 1 1 41 41 LEU HD13 H 1 0.66 0.01 . 2 . . . . . . . . 4307 1 382 . 1 1 41 41 LEU HD21 H 1 0.10 0.01 . 2 . . . . . . . . 4307 1 383 . 1 1 41 41 LEU HD22 H 1 0.10 0.01 . 2 . . . . . . . . 4307 1 384 . 1 1 41 41 LEU HD23 H 1 0.10 0.01 . 2 . . . . . . . . 4307 1 385 . 1 1 42 42 GLY CA C 13 45.32 0.11 . 1 . . . . . . . . 4307 1 386 . 1 1 42 42 GLY HA2 H 1 4.06 0.01 . 2 . . . . . . . . 4307 1 387 . 1 1 42 42 GLY H H 1 9.27 0.01 . 1 . . . . . . . . 4307 1 388 . 1 1 42 42 GLY N N 15 114.46 0.06 . 1 . . . . . . . . 4307 1 389 . 1 1 43 43 SER CA C 13 58.76 0.05 . 1 . . . . . . . . 4307 1 390 . 1 1 43 43 SER CB C 13 64.46 0.08 . 1 . . . . . . . . 4307 1 391 . 1 1 43 43 SER HA H 1 4.44 0.01 . 1 . . . . . . . . 4307 1 392 . 1 1 43 43 SER HB2 H 1 3.94 0.02 . 1 . . . . . . . . 4307 1 393 . 1 1 43 43 SER HB3 H 1 3.97 0.01 . 1 . . . . . . . . 4307 1 394 . 1 1 43 43 SER H H 1 8.30 0.01 . 1 . . . . . . . . 4307 1 395 . 1 1 43 43 SER N N 15 113.97 0.05 . 1 . . . . . . . . 4307 1 396 . 1 1 44 44 ALA CA C 13 53.36 0.05 . 1 . . . . . . . . 4307 1 397 . 1 1 44 44 ALA CB C 13 18.74 0.05 . 1 . . . . . . . . 4307 1 398 . 1 1 44 44 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . 4307 1 399 . 1 1 44 44 ALA H H 1 8.70 0.01 . 1 . . . . . . . . 4307 1 400 . 1 1 44 44 ALA N N 15 125.78 0.05 . 1 . . . . . . . . 4307 1 401 . 1 1 44 44 ALA HB1 H 1 1.30 0.01 . 1 . . . . . . . . 4307 1 402 . 1 1 44 44 ALA HB2 H 1 1.30 0.01 . 1 . . . . . . . . 4307 1 403 . 1 1 44 44 ALA HB3 H 1 1.30 0.01 . 1 . . . . . . . . 4307 1 404 . 1 1 45 45 MET CA C 13 54.35 0.06 . 1 . . . . . . . . 4307 1 405 . 1 1 45 45 MET CB C 13 36.81 0.07 . 1 . . . . . . . . 4307 1 406 . 1 1 45 45 MET CE C 13 17.10 0.05 . 1 . . . . . . . . 4307 1 407 . 1 1 45 45 MET CG C 13 31.71 0.05 . 1 . . . . . . . . 4307 1 408 . 1 1 45 45 MET HA H 1 4.76 0.01 . 1 . . . . . . . . 4307 1 409 . 1 1 45 45 MET HB2 H 1 2.09 0.01 . 1 . . . . . . . . 4307 1 410 . 1 1 45 45 MET HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4307 1 411 . 1 1 45 45 MET HG2 H 1 2.58 0.01 . 1 . . . . . . . . 4307 1 412 . 1 1 45 45 MET HG3 H 1 2.47 0.01 . 1 . . . . . . . . 4307 1 413 . 1 1 45 45 MET H H 1 8.74 0.01 . 1 . . . . . . . . 4307 1 414 . 1 1 45 45 MET N N 15 121.43 0.05 . 1 . . . . . . . . 4307 1 415 . 1 1 45 45 MET HE1 H 1 1.97 0.01 . 1 . . . . . . . . 4307 1 416 . 1 1 45 45 MET HE2 H 1 1.97 0.01 . 1 . . . . . . . . 4307 1 417 . 1 1 45 45 MET HE3 H 1 1.97 0.01 . 1 . . . . . . . . 4307 1 418 . 1 1 46 46 SER CA C 13 58.99 0.06 . 1 . . . . . . . . 4307 1 419 . 1 1 46 46 SER CB C 13 63.55 0.06 . 1 . . . . . . . . 4307 1 420 . 1 1 46 46 SER HA H 1 4.39 0.01 . 1 . . . . . . . . 4307 1 421 . 1 1 46 46 SER HB2 H 1 3.88 0.01 . 1 . . . . . . . . 4307 1 422 . 1 1 46 46 SER HB3 H 1 3.78 0.01 . 1 . . . . . . . . 4307 1 423 . 1 1 46 46 SER H H 1 8.39 0.01 . 1 . . . . . . . . 4307 1 424 . 1 1 46 46 SER N N 15 116.33 0.05 . 1 . . . . . . . . 4307 1 425 . 1 1 47 47 ARG CA C 13 55.47 0.05 . 1 . . . . . . . . 4307 1 426 . 1 1 47 47 ARG CB C 13 29.38 0.08 . 1 . . . . . . . . 4307 1 427 . 1 1 47 47 ARG CD C 13 44.32 0.06 . 1 . . . . . . . . 4307 1 428 . 1 1 47 47 ARG CG C 13 27.14 0.05 . 1 . . . . . . . . 4307 1 429 . 1 1 47 47 ARG HA H 1 4.45 0.01 . 1 . . . . . . . . 4307 1 430 . 1 1 47 47 ARG HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4307 1 431 . 1 1 47 47 ARG HB3 H 1 1.80 0.01 . 1 . . . . . . . . 4307 1 432 . 1 1 47 47 ARG HD2 H 1 3.25 0.01 . 1 . . . . . . . . 4307 1 433 . 1 1 47 47 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 4307 1 434 . 1 1 47 47 ARG H H 1 8.63 0.01 . 1 . . . . . . . . 4307 1 435 . 1 1 47 47 ARG HE H 1 6.81 0.01 . 1 . . . . . . . . 4307 1 436 . 1 1 47 47 ARG N N 15 126.14 0.05 . 1 . . . . . . . . 4307 1 437 . 1 1 47 47 ARG NE N 15 86.09 0.05 . 1 . . . . . . . . 4307 1 438 . 1 1 47 47 ARG HG2 H 1 1.71 0.01 . 2 . . . . . . . . 4307 1 439 . 1 1 48 48 PRO CA C 13 62.79 0.07 . 1 . . . . . . . . 4307 1 440 . 1 1 48 48 PRO CB C 13 32.53 0.08 . 1 . . . . . . . . 4307 1 441 . 1 1 48 48 PRO CD C 13 50.84 0.06 . 1 . . . . . . . . 4307 1 442 . 1 1 48 48 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . 4307 1 443 . 1 1 48 48 PRO HB2 H 1 2.26 0.01 . 1 . . . . . . . . 4307 1 444 . 1 1 48 48 PRO HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4307 1 445 . 1 1 48 48 PRO HD3 H 1 3.91 0.01 . 1 . . . . . . . . 4307 1 446 . 1 1 48 48 PRO HD2 H 1 3.66 0.01 . 1 . . . . . . . . 4307 1 447 . 1 1 49 49 MET CA C 13 54.98 0.05 . 1 . . . . . . . . 4307 1 448 . 1 1 49 49 MET CB C 13 31.39 0.11 . 1 . . . . . . . . 4307 1 449 . 1 1 49 49 MET CE C 13 17.39 0.05 . 1 . . . . . . . . 4307 1 450 . 1 1 49 49 MET CG C 13 32.33 0.08 . 1 . . . . . . . . 4307 1 451 . 1 1 49 49 MET HA H 1 4.76 0.01 . 1 . . . . . . . . 4307 1 452 . 1 1 49 49 MET HG2 H 1 2.61 0.01 . 1 . . . . . . . . 4307 1 453 . 1 1 49 49 MET HG3 H 1 2.58 0.01 . 1 . . . . . . . . 4307 1 454 . 1 1 49 49 MET H H 1 8.70 0.01 . 1 . . . . . . . . 4307 1 455 . 1 1 49 49 MET N N 15 122.68 0.05 . 1 . . . . . . . . 4307 1 456 . 1 1 49 49 MET HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4307 1 457 . 1 1 49 49 MET HE1 H 1 2.06 0.01 . 1 . . . . . . . . 4307 1 458 . 1 1 49 49 MET HE2 H 1 2.06 0.01 . 1 . . . . . . . . 4307 1 459 . 1 1 49 49 MET HE3 H 1 2.06 0.01 . 1 . . . . . . . . 4307 1 460 . 1 1 50 50 MET CA C 13 53.98 0.05 . 1 . . . . . . . . 4307 1 461 . 1 1 50 50 MET CB C 13 34.90 0.06 . 1 . . . . . . . . 4307 1 462 . 1 1 50 50 MET CE C 13 16.67 0.05 . 1 . . . . . . . . 4307 1 463 . 1 1 50 50 MET CG C 13 31.58 0.06 . 1 . . . . . . . . 4307 1 464 . 1 1 50 50 MET HA H 1 4.41 0.01 . 1 . . . . . . . . 4307 1 465 . 1 1 50 50 MET HB2 H 1 1.22 0.01 . 1 . . . . . . . . 4307 1 466 . 1 1 50 50 MET HB3 H 1 1.07 0.01 . 1 . . . . . . . . 4307 1 467 . 1 1 50 50 MET HG2 H 1 1.91 0.01 . 1 . . . . . . . . 4307 1 468 . 1 1 50 50 MET HG3 H 1 1.73 0.01 . 1 . . . . . . . . 4307 1 469 . 1 1 50 50 MET H H 1 7.42 0.01 . 1 . . . . . . . . 4307 1 470 . 1 1 50 50 MET N N 15 122.04 0.05 . 1 . . . . . . . . 4307 1 471 . 1 1 50 50 MET HE1 H 1 1.59 0.01 . 1 . . . . . . . . 4307 1 472 . 1 1 50 50 MET HE2 H 1 1.59 0.01 . 1 . . . . . . . . 4307 1 473 . 1 1 50 50 MET HE3 H 1 1.59 0.01 . 1 . . . . . . . . 4307 1 474 . 1 1 51 51 HIS CA C 13 54.55 0.07 . 1 . . . . . . . . 4307 1 475 . 1 1 51 51 HIS CB C 13 30.13 0.05 . 1 . . . . . . . . 4307 1 476 . 1 1 51 51 HIS HA H 1 4.96 0.01 . 1 . . . . . . . . 4307 1 477 . 1 1 51 51 HIS HB2 H 1 3.28 0.01 . 1 . . . . . . . . 4307 1 478 . 1 1 51 51 HIS HB3 H 1 2.98 0.01 . 1 . . . . . . . . 4307 1 479 . 1 1 51 51 HIS H H 1 8.19 0.01 . 1 . . . . . . . . 4307 1 480 . 1 1 51 51 HIS N N 15 118.71 0.05 . 1 . . . . . . . . 4307 1 481 . 1 1 52 52 PHE CA C 13 59.49 0.06 . 1 . . . . . . . . 4307 1 482 . 1 1 52 52 PHE CB C 13 40.80 0.11 . 1 . . . . . . . . 4307 1 483 . 1 1 52 52 PHE HA H 1 4.38 0.01 . 1 . . . . . . . . 4307 1 484 . 1 1 52 52 PHE HB2 H 1 3.35 0.01 . 1 . . . . . . . . 4307 1 485 . 1 1 52 52 PHE HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4307 1 486 . 1 1 52 52 PHE H H 1 10.35 0.03 . 1 . . . . . . . . 4307 1 487 . 1 1 52 52 PHE N N 15 124.08 0.05 . 1 . . . . . . . . 4307 1 488 . 1 1 52 52 PHE HD1 H 1 7.26 0.01 . 2 . . . . . . . . 4307 1 489 . 1 1 52 52 PHE HE1 H 1 7.38 0.01 . 2 . . . . . . . . 4307 1 490 . 1 1 53 53 GLY CA C 13 46.05 0.05 . 1 . . . . . . . . 4307 1 491 . 1 1 53 53 GLY HA2 H 1 4.15 0.01 . 1 . . . . . . . . 4307 1 492 . 1 1 53 53 GLY HA3 H 1 3.78 0.01 . 1 . . . . . . . . 4307 1 493 . 1 1 53 53 GLY H H 1 9.05 0.01 . 1 . . . . . . . . 4307 1 494 . 1 1 53 53 GLY N N 15 109.34 0.05 . 1 . . . . . . . . 4307 1 495 . 1 1 54 54 ASN CA C 13 52.89 0.05 . 1 . . . . . . . . 4307 1 496 . 1 1 54 54 ASN CB C 13 41.64 0.06 . 1 . . . . . . . . 4307 1 497 . 1 1 54 54 ASN HA H 1 4.91 0.01 . 1 . . . . . . . . 4307 1 498 . 1 1 54 54 ASN H H 1 7.26 0.01 . 1 . . . . . . . . 4307 1 499 . 1 1 54 54 ASN HD21 H 1 7.61 0.01 . 1 . . . . . . . . 4307 1 500 . 1 1 54 54 ASN HD22 H 1 7.22 0.01 . 1 . . . . . . . . 4307 1 501 . 1 1 54 54 ASN N N 15 114.79 0.05 . 1 . . . . . . . . 4307 1 502 . 1 1 54 54 ASN ND2 N 15 115.07 0.16 . 1 . . . . . . . . 4307 1 503 . 1 1 54 54 ASN HB2 H 1 2.77 0.01 . 2 . . . . . . . . 4307 1 504 . 1 1 55 55 ASP CA C 13 58.07 0.06 . 1 . . . . . . . . 4307 1 505 . 1 1 55 55 ASP CB C 13 41.44 0.08 . 1 . . . . . . . . 4307 1 506 . 1 1 55 55 ASP HA H 1 4.49 0.01 . 1 . . . . . . . . 4307 1 507 . 1 1 55 55 ASP H H 1 9.02 0.01 . 1 . . . . . . . . 4307 1 508 . 1 1 55 55 ASP N N 15 123.58 0.05 . 1 . . . . . . . . 4307 1 509 . 1 1 55 55 ASP HB2 H 1 2.81 0.01 . 2 . . . . . . . . 4307 1 510 . 1 1 56 56 TRP CA C 13 61.79 0.05 . 1 . . . . . . . . 4307 1 511 . 1 1 56 56 TRP CB C 13 28.72 0.10 . 1 . . . . . . . . 4307 1 512 . 1 1 56 56 TRP HA H 1 4.32 0.01 . 1 . . . . . . . . 4307 1 513 . 1 1 56 56 TRP HD1 H 1 7.39 0.01 . 1 . . . . . . . . 4307 1 514 . 1 1 56 56 TRP H H 1 8.47 0.01 . 1 . . . . . . . . 4307 1 515 . 1 1 56 56 TRP HE1 H 1 10.23 0.02 . 1 . . . . . . . . 4307 1 516 . 1 1 56 56 TRP N N 15 120.54 0.05 . 1 . . . . . . . . 4307 1 517 . 1 1 56 56 TRP NE1 N 15 129.68 0.10 . 1 . . . . . . . . 4307 1 518 . 1 1 56 56 TRP HB2 H 1 3.46 0.01 . 2 . . . . . . . . 4307 1 519 . 1 1 57 57 GLU CA C 13 60.04 0.10 . 1 . . . . . . . . 4307 1 520 . 1 1 57 57 GLU CB C 13 30.02 0.11 . 1 . . . . . . . . 4307 1 521 . 1 1 57 57 GLU CG C 13 36.72 0.05 . 1 . . . . . . . . 4307 1 522 . 1 1 57 57 GLU HA H 1 3.49 0.01 . 1 . . . . . . . . 4307 1 523 . 1 1 57 57 GLU HB2 H 1 1.77 0.01 . 1 . . . . . . . . 4307 1 524 . 1 1 57 57 GLU HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4307 1 525 . 1 1 57 57 GLU HG2 H 1 2.03 0.01 . 1 . . . . . . . . 4307 1 526 . 1 1 57 57 GLU HG3 H 1 1.67 0.01 . 1 . . . . . . . . 4307 1 527 . 1 1 57 57 GLU H H 1 8.12 0.01 . 1 . . . . . . . . 4307 1 528 . 1 1 57 57 GLU N N 15 121.58 0.05 . 1 . . . . . . . . 4307 1 529 . 1 1 58 58 ASP CA C 13 58.84 0.06 . 1 . . . . . . . . 4307 1 530 . 1 1 58 58 ASP CB C 13 40.90 0.07 . 1 . . . . . . . . 4307 1 531 . 1 1 58 58 ASP HA H 1 4.63 0.01 . 1 . . . . . . . . 4307 1 532 . 1 1 58 58 ASP HB2 H 1 3.03 0.01 . 1 . . . . . . . . 4307 1 533 . 1 1 58 58 ASP HB3 H 1 2.88 0.01 . 1 . . . . . . . . 4307 1 534 . 1 1 58 58 ASP H H 1 7.94 0.01 . 1 . . . . . . . . 4307 1 535 . 1 1 58 58 ASP N N 15 119.48 0.05 . 1 . . . . . . . . 4307 1 536 . 1 1 59 59 ARG CA C 13 59.84 0.09 . 1 . . . . . . . . 4307 1 537 . 1 1 59 59 ARG CB C 13 30.20 0.11 . 1 . . . . . . . . 4307 1 538 . 1 1 59 59 ARG CD C 13 43.91 0.09 . 1 . . . . . . . . 4307 1 539 . 1 1 59 59 ARG CG C 13 28.00 0.14 . 1 . . . . . . . . 4307 1 540 . 1 1 59 59 ARG HA H 1 4.01 0.01 . 1 . . . . . . . . 4307 1 541 . 1 1 59 59 ARG HG2 H 1 1.78 0.01 . 1 . . . . . . . . 4307 1 542 . 1 1 59 59 ARG HG3 H 1 1.56 0.01 . 1 . . . . . . . . 4307 1 543 . 1 1 59 59 ARG H H 1 8.02 0.01 . 1 . . . . . . . . 4307 1 544 . 1 1 59 59 ARG HE H 1 7.48 0.01 . 1 . . . . . . . . 4307 1 545 . 1 1 59 59 ARG N N 15 120.26 0.05 . 1 . . . . . . . . 4307 1 546 . 1 1 59 59 ARG NE N 15 85.42 0.05 . 1 . . . . . . . . 4307 1 547 . 1 1 59 59 ARG HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4307 1 548 . 1 1 59 59 ARG HD2 H 1 3.24 0.01 . 2 . . . . . . . . 4307 1 549 . 1 1 60 60 TYR CA C 13 62.41 0.10 . 1 . . . . . . . . 4307 1 550 . 1 1 60 60 TYR CB C 13 38.78 0.17 . 1 . . . . . . . . 4307 1 551 . 1 1 60 60 TYR HA H 1 3.83 0.01 . 1 . . . . . . . . 4307 1 552 . 1 1 60 60 TYR HB2 H 1 2.72 0.01 . 1 . . . . . . . . 4307 1 553 . 1 1 60 60 TYR HB3 H 1 2.41 0.01 . 1 . . . . . . . . 4307 1 554 . 1 1 60 60 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 4307 1 555 . 1 1 60 60 TYR N N 15 121.43 0.05 . 1 . . . . . . . . 4307 1 556 . 1 1 60 60 TYR HD1 H 1 6.83 0.01 . 2 . . . . . . . . 4307 1 557 . 1 1 60 60 TYR HE1 H 1 6.94 0.01 . 2 . . . . . . . . 4307 1 558 . 1 1 61 61 TYR CA C 13 62.28 0.06 . 1 . . . . . . . . 4307 1 559 . 1 1 61 61 TYR CB C 13 39.06 0.06 . 1 . . . . . . . . 4307 1 560 . 1 1 61 61 TYR HA H 1 4.23 0.01 . 1 . . . . . . . . 4307 1 561 . 1 1 61 61 TYR H H 1 8.90 0.01 . 1 . . . . . . . . 4307 1 562 . 1 1 61 61 TYR N N 15 119.74 0.05 . 1 . . . . . . . . 4307 1 563 . 1 1 61 61 TYR HB2 H 1 3.25 0.01 . 2 . . . . . . . . 4307 1 564 . 1 1 61 61 TYR HD1 H 1 7.32 0.01 . 2 . . . . . . . . 4307 1 565 . 1 1 62 62 ARG CA C 13 60.22 0.06 . 1 . . . . . . . . 4307 1 566 . 1 1 62 62 ARG CB C 13 30.00 0.08 . 1 . . . . . . . . 4307 1 567 . 1 1 62 62 ARG CD C 13 43.81 0.06 . 1 . . . . . . . . 4307 1 568 . 1 1 62 62 ARG CG C 13 28.57 0.14 . 1 . . . . . . . . 4307 1 569 . 1 1 62 62 ARG HA H 1 3.75 0.01 . 1 . . . . . . . . 4307 1 570 . 1 1 62 62 ARG HD2 H 1 3.34 0.02 . 1 . . . . . . . . 4307 1 571 . 1 1 62 62 ARG HD3 H 1 3.29 0.01 . 1 . . . . . . . . 4307 1 572 . 1 1 62 62 ARG HG2 H 1 1.98 0.01 . 1 . . . . . . . . 4307 1 573 . 1 1 62 62 ARG HG3 H 1 1.72 0.01 . 1 . . . . . . . . 4307 1 574 . 1 1 62 62 ARG H H 1 7.75 0.01 . 1 . . . . . . . . 4307 1 575 . 1 1 62 62 ARG HE H 1 7.47 0.01 . 1 . . . . . . . . 4307 1 576 . 1 1 62 62 ARG N N 15 117.14 0.05 . 1 . . . . . . . . 4307 1 577 . 1 1 62 62 ARG NE N 15 85.20 0.05 . 1 . . . . . . . . 4307 1 578 . 1 1 62 62 ARG HB2 H 1 1.97 0.02 . 2 . . . . . . . . 4307 1 579 . 1 1 63 63 GLU CA C 13 58.26 0.08 . 1 . . . . . . . . 4307 1 580 . 1 1 63 63 GLU CB C 13 30.33 0.11 . 1 . . . . . . . . 4307 1 581 . 1 1 63 63 GLU CG C 13 36.53 0.05 . 1 . . . . . . . . 4307 1 582 . 1 1 63 63 GLU HA H 1 4.06 0.01 . 1 . . . . . . . . 4307 1 583 . 1 1 63 63 GLU HG2 H 1 2.42 0.01 . 1 . . . . . . . . 4307 1 584 . 1 1 63 63 GLU HG3 H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 585 . 1 1 63 63 GLU H H 1 7.92 0.01 . 1 . . . . . . . . 4307 1 586 . 1 1 63 63 GLU N N 15 115.77 0.05 . 1 . . . . . . . . 4307 1 587 . 1 1 63 63 GLU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4307 1 588 . 1 1 64 64 ASN CA C 13 54.78 0.11 . 1 . . . . . . . . 4307 1 589 . 1 1 64 64 ASN CB C 13 41.43 0.05 . 1 . . . . . . . . 4307 1 590 . 1 1 64 64 ASN HA H 1 4.60 0.01 . 1 . . . . . . . . 4307 1 591 . 1 1 64 64 ASN HB2 H 1 2.43 0.01 . 1 . . . . . . . . 4307 1 592 . 1 1 64 64 ASN HB3 H 1 2.24 0.01 . 1 . . . . . . . . 4307 1 593 . 1 1 64 64 ASN H H 1 7.52 0.01 . 1 . . . . . . . . 4307 1 594 . 1 1 64 64 ASN HD21 H 1 6.80 0.01 . 1 . . . . . . . . 4307 1 595 . 1 1 64 64 ASN HD22 H 1 6.57 0.01 . 1 . . . . . . . . 4307 1 596 . 1 1 64 64 ASN N N 15 115.90 0.05 . 1 . . . . . . . . 4307 1 597 . 1 1 64 64 ASN ND2 N 15 117.21 0.08 . 1 . . . . . . . . 4307 1 598 . 1 1 65 65 MET CA C 13 60.13 0.05 . 1 . . . . . . . . 4307 1 599 . 1 1 65 65 MET CB C 13 32.63 0.08 . 1 . . . . . . . . 4307 1 600 . 1 1 65 65 MET CE C 13 17.25 0.05 . 1 . . . . . . . . 4307 1 601 . 1 1 65 65 MET CG C 13 30.48 0.07 . 1 . . . . . . . . 4307 1 602 . 1 1 65 65 MET HA H 1 3.69 0.01 . 1 . . . . . . . . 4307 1 603 . 1 1 65 65 MET HB2 H 1 1.75 0.01 . 1 . . . . . . . . 4307 1 604 . 1 1 65 65 MET HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4307 1 605 . 1 1 65 65 MET HG2 H 1 2.29 0.01 . 1 . . . . . . . . 4307 1 606 . 1 1 65 65 MET HG3 H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 607 . 1 1 65 65 MET H H 1 7.53 0.01 . 1 . . . . . . . . 4307 1 608 . 1 1 65 65 MET N N 15 118.48 0.05 . 1 . . . . . . . . 4307 1 609 . 1 1 65 65 MET HE1 H 1 1.98 0.01 . 1 . . . . . . . . 4307 1 610 . 1 1 65 65 MET HE2 H 1 1.98 0.01 . 1 . . . . . . . . 4307 1 611 . 1 1 65 65 MET HE3 H 1 1.98 0.01 . 1 . . . . . . . . 4307 1 612 . 1 1 66 66 ASN CA C 13 55.03 0.08 . 1 . . . . . . . . 4307 1 613 . 1 1 66 66 ASN CB C 13 37.70 0.12 . 1 . . . . . . . . 4307 1 614 . 1 1 66 66 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 4307 1 615 . 1 1 66 66 ASN HB2 H 1 2.80 0.01 . 1 . . . . . . . . 4307 1 616 . 1 1 66 66 ASN HB3 H 1 2.73 0.01 . 1 . . . . . . . . 4307 1 617 . 1 1 66 66 ASN H H 1 8.20 0.01 . 1 . . . . . . . . 4307 1 618 . 1 1 66 66 ASN HD21 H 1 7.49 0.01 . 1 . . . . . . . . 4307 1 619 . 1 1 66 66 ASN HD22 H 1 6.83 0.01 . 1 . . . . . . . . 4307 1 620 . 1 1 66 66 ASN N N 15 115.05 0.05 . 1 . . . . . . . . 4307 1 621 . 1 1 66 66 ASN ND2 N 15 112.26 0.20 . 1 . . . . . . . . 4307 1 622 . 1 1 67 67 ARG CA C 13 57.16 0.09 . 1 . . . . . . . . 4307 1 623 . 1 1 67 67 ARG CB C 13 31.07 0.07 . 1 . . . . . . . . 4307 1 624 . 1 1 67 67 ARG CD C 13 44.61 0.05 . 1 . . . . . . . . 4307 1 625 . 1 1 67 67 ARG CG C 13 28.26 0.05 . 1 . . . . . . . . 4307 1 626 . 1 1 67 67 ARG HA H 1 4.27 0.01 . 1 . . . . . . . . 4307 1 627 . 1 1 67 67 ARG HB2 H 1 2.06 0.01 . 1 . . . . . . . . 4307 1 628 . 1 1 67 67 ARG HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4307 1 629 . 1 1 67 67 ARG HD2 H 1 3.36 0.01 . 1 . . . . . . . . 4307 1 630 . 1 1 67 67 ARG HD3 H 1 3.26 0.01 . 1 . . . . . . . . 4307 1 631 . 1 1 67 67 ARG H H 1 8.06 0.01 . 1 . . . . . . . . 4307 1 632 . 1 1 67 67 ARG HE H 1 7.49 0.01 . 1 . . . . . . . . 4307 1 633 . 1 1 67 67 ARG N N 15 117.84 0.05 . 1 . . . . . . . . 4307 1 634 . 1 1 67 67 ARG NE N 15 84.99 0.05 . 1 . . . . . . . . 4307 1 635 . 1 1 67 67 ARG HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4307 1 636 . 1 1 68 68 TYR CA C 13 54.18 0.08 . 1 . . . . . . . . 4307 1 637 . 1 1 68 68 TYR CB C 13 36.07 0.10 . 1 . . . . . . . . 4307 1 638 . 1 1 68 68 TYR HA H 1 5.03 0.01 . 1 . . . . . . . . 4307 1 639 . 1 1 68 68 TYR HB2 H 1 3.24 0.01 . 1 . . . . . . . . 4307 1 640 . 1 1 68 68 TYR HB3 H 1 3.14 0.01 . 1 . . . . . . . . 4307 1 641 . 1 1 68 68 TYR H H 1 7.39 0.01 . 1 . . . . . . . . 4307 1 642 . 1 1 68 68 TYR N N 15 120.36 0.05 . 1 . . . . . . . . 4307 1 643 . 1 1 68 68 TYR HD1 H 1 7.12 0.01 . 2 . . . . . . . . 4307 1 644 . 1 1 68 68 TYR HE1 H 1 6.73 0.01 . 2 . . . . . . . . 4307 1 645 . 1 1 69 69 PRO CA C 13 63.94 0.05 . 1 . . . . . . . . 4307 1 646 . 1 1 69 69 PRO CB C 13 32.59 0.05 . 1 . . . . . . . . 4307 1 647 . 1 1 69 69 PRO CD C 13 50.24 0.05 . 1 . . . . . . . . 4307 1 648 . 1 1 69 69 PRO CG C 13 27.48 0.05 . 1 . . . . . . . . 4307 1 649 . 1 1 69 69 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . 4307 1 650 . 1 1 69 69 PRO HB2 H 1 2.40 0.01 . 1 . . . . . . . . 4307 1 651 . 1 1 69 69 PRO HB3 H 1 1.77 0.01 . 1 . . . . . . . . 4307 1 652 . 1 1 69 69 PRO HG2 H 1 1.63 0.01 . 1 . . . . . . . . 4307 1 653 . 1 1 69 69 PRO HG3 H 1 1.34 0.01 . 1 . . . . . . . . 4307 1 654 . 1 1 69 69 PRO HD2 H 1 3.27 0.01 . 2 . . . . . . . . 4307 1 655 . 1 1 70 70 ASN CA C 13 52.23 0.11 . 1 . . . . . . . . 4307 1 656 . 1 1 70 70 ASN CB C 13 38.65 0.08 . 1 . . . . . . . . 4307 1 657 . 1 1 70 70 ASN HA H 1 4.76 0.01 . 1 . . . . . . . . 4307 1 658 . 1 1 70 70 ASN HB2 H 1 3.64 0.01 . 1 . . . . . . . . 4307 1 659 . 1 1 70 70 ASN HB3 H 1 2.50 0.01 . 1 . . . . . . . . 4307 1 660 . 1 1 70 70 ASN H H 1 8.61 0.01 . 1 . . . . . . . . 4307 1 661 . 1 1 70 70 ASN HD21 H 1 7.49 0.01 . 1 . . . . . . . . 4307 1 662 . 1 1 70 70 ASN HD22 H 1 6.80 0.01 . 1 . . . . . . . . 4307 1 663 . 1 1 70 70 ASN N N 15 116.54 0.05 . 1 . . . . . . . . 4307 1 664 . 1 1 70 70 ASN ND2 N 15 109.31 0.05 . 1 . . . . . . . . 4307 1 665 . 1 1 71 71 GLN CA C 13 54.60 0.05 . 1 . . . . . . . . 4307 1 666 . 1 1 71 71 GLN CB C 13 33.92 0.06 . 1 . . . . . . . . 4307 1 667 . 1 1 71 71 GLN CG C 13 34.65 0.08 . 1 . . . . . . . . 4307 1 668 . 1 1 71 71 GLN HA H 1 4.61 0.01 . 1 . . . . . . . . 4307 1 669 . 1 1 71 71 GLN HB2 H 1 2.02 0.02 . 1 . . . . . . . . 4307 1 670 . 1 1 71 71 GLN HB3 H 1 1.75 0.02 . 1 . . . . . . . . 4307 1 671 . 1 1 71 71 GLN HG2 H 1 2.19 0.01 . 1 . . . . . . . . 4307 1 672 . 1 1 71 71 GLN HG3 H 1 2.07 0.01 . 1 . . . . . . . . 4307 1 673 . 1 1 71 71 GLN H H 1 7.30 0.01 . 1 . . . . . . . . 4307 1 674 . 1 1 71 71 GLN HE21 H 1 7.84 0.01 . 1 . . . . . . . . 4307 1 675 . 1 1 71 71 GLN HE22 H 1 6.93 0.01 . 1 . . . . . . . . 4307 1 676 . 1 1 71 71 GLN N N 15 114.97 0.05 . 1 . . . . . . . . 4307 1 677 . 1 1 71 71 GLN NE2 N 15 112.39 0.16 . 1 . . . . . . . . 4307 1 678 . 1 1 72 72 VAL CA C 13 59.01 0.05 . 1 . . . . . . . . 4307 1 679 . 1 1 72 72 VAL CB C 13 34.12 0.07 . 1 . . . . . . . . 4307 1 680 . 1 1 72 72 VAL CG1 C 13 23.82 0.05 . 1 . . . . . . . . 4307 1 681 . 1 1 72 72 VAL CG2 C 13 18.68 0.05 . 1 . . . . . . . . 4307 1 682 . 1 1 72 72 VAL HA H 1 4.95 0.01 . 1 . . . . . . . . 4307 1 683 . 1 1 72 72 VAL HB H 1 2.61 0.01 . 1 . . . . . . . . 4307 1 684 . 1 1 72 72 VAL H H 1 8.42 0.01 . 1 . . . . . . . . 4307 1 685 . 1 1 72 72 VAL N N 15 112.84 0.05 . 1 . . . . . . . . 4307 1 686 . 1 1 72 72 VAL HG11 H 1 0.97 0.01 . 2 . . . . . . . . 4307 1 687 . 1 1 72 72 VAL HG12 H 1 0.97 0.01 . 2 . . . . . . . . 4307 1 688 . 1 1 72 72 VAL HG13 H 1 0.97 0.01 . 2 . . . . . . . . 4307 1 689 . 1 1 72 72 VAL HG21 H 1 0.80 0.01 . 2 . . . . . . . . 4307 1 690 . 1 1 72 72 VAL HG22 H 1 0.80 0.01 . 2 . . . . . . . . 4307 1 691 . 1 1 72 72 VAL HG23 H 1 0.80 0.01 . 2 . . . . . . . . 4307 1 692 . 1 1 73 73 TYR CA C 13 57.22 0.06 . 1 . . . . . . . . 4307 1 693 . 1 1 73 73 TYR CB C 13 42.52 0.10 . 1 . . . . . . . . 4307 1 694 . 1 1 73 73 TYR HA H 1 5.58 0.01 . 1 . . . . . . . . 4307 1 695 . 1 1 73 73 TYR HB2 H 1 2.63 0.01 . 1 . . . . . . . . 4307 1 696 . 1 1 73 73 TYR HB3 H 1 2.60 0.01 . 1 . . . . . . . . 4307 1 697 . 1 1 73 73 TYR H H 1 8.45 0.01 . 1 . . . . . . . . 4307 1 698 . 1 1 73 73 TYR N N 15 121.42 0.05 . 1 . . . . . . . . 4307 1 699 . 1 1 73 73 TYR HD1 H 1 7.01 0.02 . 2 . . . . . . . . 4307 1 700 . 1 1 73 73 TYR HE1 H 1 6.35 0.03 . 2 . . . . . . . . 4307 1 701 . 1 1 74 74 TYR CA C 13 56.35 0.10 . 1 . . . . . . . . 4307 1 702 . 1 1 74 74 TYR CB C 13 40.20 0.09 . 1 . . . . . . . . 4307 1 703 . 1 1 74 74 TYR HA H 1 4.87 0.01 . 1 . . . . . . . . 4307 1 704 . 1 1 74 74 TYR HB2 H 1 2.84 0.02 . 1 . . . . . . . . 4307 1 705 . 1 1 74 74 TYR HB3 H 1 2.71 0.01 . 1 . . . . . . . . 4307 1 706 . 1 1 74 74 TYR H H 1 8.50 0.01 . 1 . . . . . . . . 4307 1 707 . 1 1 74 74 TYR N N 15 111.52 0.05 . 1 . . . . . . . . 4307 1 708 . 1 1 75 75 ARG CA C 13 54.09 0.06 . 1 . . . . . . . . 4307 1 709 . 1 1 75 75 ARG CB C 13 29.62 0.10 . 1 . . . . . . . . 4307 1 710 . 1 1 75 75 ARG CD C 13 43.97 0.05 . 1 . . . . . . . . 4307 1 711 . 1 1 75 75 ARG CG C 13 28.28 0.10 . 1 . . . . . . . . 4307 1 712 . 1 1 75 75 ARG HA H 1 4.69 0.01 . 1 . . . . . . . . 4307 1 713 . 1 1 75 75 ARG HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4307 1 714 . 1 1 75 75 ARG HB3 H 1 1.69 0.01 . 1 . . . . . . . . 4307 1 715 . 1 1 75 75 ARG HG2 H 1 1.15 0.01 . 1 . . . . . . . . 4307 1 716 . 1 1 75 75 ARG HG3 H 1 1.04 0.01 . 1 . . . . . . . . 4307 1 717 . 1 1 75 75 ARG H H 1 7.99 0.01 . 1 . . . . . . . . 4307 1 718 . 1 1 75 75 ARG HE H 1 6.61 0.01 . 1 . . . . . . . . 4307 1 719 . 1 1 75 75 ARG N N 15 120.49 0.05 . 1 . . . . . . . . 4307 1 720 . 1 1 75 75 ARG NE N 15 84.86 0.05 . 1 . . . . . . . . 4307 1 721 . 1 1 75 75 ARG HD2 H 1 2.88 0.01 . 2 . . . . . . . . 4307 1 722 . 1 1 76 76 PRO CA C 13 63.89 0.06 . 1 . . . . . . . . 4307 1 723 . 1 1 76 76 PRO CB C 13 32.94 0.07 . 1 . . . . . . . . 4307 1 724 . 1 1 76 76 PRO CD C 13 50.42 0.06 . 1 . . . . . . . . 4307 1 725 . 1 1 76 76 PRO CG C 13 28.15 0.05 . 1 . . . . . . . . 4307 1 726 . 1 1 76 76 PRO HA H 1 4.62 0.01 . 1 . . . . . . . . 4307 1 727 . 1 1 76 76 PRO HB2 H 1 2.51 0.01 . 1 . . . . . . . . 4307 1 728 . 1 1 76 76 PRO HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4307 1 729 . 1 1 76 76 PRO HD3 H 1 3.70 0.01 . 1 . . . . . . . . 4307 1 730 . 1 1 76 76 PRO HD2 H 1 3.46 0.01 . 1 . . . . . . . . 4307 1 731 . 1 1 76 76 PRO HG2 H 1 2.18 0.01 . 1 . . . . . . . . 4307 1 732 . 1 1 77 77 VAL CA C 13 65.97 0.05 . 1 . . . . . . . . 4307 1 733 . 1 1 77 77 VAL CB C 13 32.67 0.13 . 1 . . . . . . . . 4307 1 734 . 1 1 77 77 VAL CG1 C 13 21.88 0.05 . 1 . . . . . . . . 4307 1 735 . 1 1 77 77 VAL CG2 C 13 21.83 0.06 . 1 . . . . . . . . 4307 1 736 . 1 1 77 77 VAL HA H 1 4.27 0.01 . 1 . . . . . . . . 4307 1 737 . 1 1 77 77 VAL HB H 1 2.05 0.01 . 1 . . . . . . . . 4307 1 738 . 1 1 77 77 VAL H H 1 8.62 0.01 . 1 . . . . . . . . 4307 1 739 . 1 1 77 77 VAL N N 15 119.32 0.05 . 1 . . . . . . . . 4307 1 740 . 1 1 77 77 VAL HG11 H 1 0.79 0.01 . 2 . . . . . . . . 4307 1 741 . 1 1 77 77 VAL HG12 H 1 0.79 0.01 . 2 . . . . . . . . 4307 1 742 . 1 1 77 77 VAL HG13 H 1 0.79 0.01 . 2 . . . . . . . . 4307 1 743 . 1 1 77 77 VAL HG21 H 1 0.78 0.01 . 2 . . . . . . . . 4307 1 744 . 1 1 77 77 VAL HG22 H 1 0.78 0.01 . 2 . . . . . . . . 4307 1 745 . 1 1 77 77 VAL HG23 H 1 0.78 0.01 . 2 . . . . . . . . 4307 1 746 . 1 1 78 78 ASP CA C 13 54.74 0.05 . 1 . . . . . . . . 4307 1 747 . 1 1 78 78 ASP CB C 13 39.74 0.05 . 1 . . . . . . . . 4307 1 748 . 1 1 78 78 ASP HA H 1 4.48 0.01 . 1 . . . . . . . . 4307 1 749 . 1 1 78 78 ASP HB2 H 1 2.92 0.01 . 1 . . . . . . . . 4307 1 750 . 1 1 78 78 ASP HB3 H 1 2.48 0.01 . 1 . . . . . . . . 4307 1 751 . 1 1 78 78 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 4307 1 752 . 1 1 78 78 ASP N N 15 117.53 0.05 . 1 . . . . . . . . 4307 1 753 . 1 1 79 79 GLN CA C 13 56.18 0.06 . 1 . . . . . . . . 4307 1 754 . 1 1 79 79 GLN CB C 13 27.82 0.05 . 1 . . . . . . . . 4307 1 755 . 1 1 79 79 GLN CG C 13 34.63 0.13 . 1 . . . . . . . . 4307 1 756 . 1 1 79 79 GLN HA H 1 4.13 0.01 . 1 . . . . . . . . 4307 1 757 . 1 1 79 79 GLN HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4307 1 758 . 1 1 79 79 GLN HB3 H 1 1.76 0.01 . 1 . . . . . . . . 4307 1 759 . 1 1 79 79 GLN H H 1 8.22 0.01 . 1 . . . . . . . . 4307 1 760 . 1 1 79 79 GLN HE21 H 1 7.63 0.01 . 1 . . . . . . . . 4307 1 761 . 1 1 79 79 GLN HE22 H 1 6.80 0.01 . 1 . . . . . . . . 4307 1 762 . 1 1 79 79 GLN N N 15 117.61 0.05 . 1 . . . . . . . . 4307 1 763 . 1 1 79 79 GLN NE2 N 15 112.63 0.18 . 1 . . . . . . . . 4307 1 764 . 1 1 79 79 GLN HG2 H 1 2.26 0.01 . 2 . . . . . . . . 4307 1 765 . 1 1 80 80 TYR CA C 13 57.50 0.05 . 1 . . . . . . . . 4307 1 766 . 1 1 80 80 TYR CB C 13 42.41 0.08 . 1 . . . . . . . . 4307 1 767 . 1 1 80 80 TYR HA H 1 4.89 0.01 . 1 . . . . . . . . 4307 1 768 . 1 1 80 80 TYR HB2 H 1 3.33 0.01 . 1 . . . . . . . . 4307 1 769 . 1 1 80 80 TYR HB3 H 1 3.09 0.01 . 1 . . . . . . . . 4307 1 770 . 1 1 80 80 TYR H H 1 7.86 0.01 . 1 . . . . . . . . 4307 1 771 . 1 1 80 80 TYR N N 15 117.02 0.05 . 1 . . . . . . . . 4307 1 772 . 1 1 80 80 TYR HD1 H 1 7.36 0.01 . 2 . . . . . . . . 4307 1 773 . 1 1 80 80 TYR HE1 H 1 6.96 0.01 . 2 . . . . . . . . 4307 1 774 . 1 1 81 81 ASN CA C 13 53.76 0.14 . 1 . . . . . . . . 4307 1 775 . 1 1 81 81 ASN CB C 13 39.21 0.05 . 1 . . . . . . . . 4307 1 776 . 1 1 81 81 ASN HA H 1 4.84 0.01 . 1 . . . . . . . . 4307 1 777 . 1 1 81 81 ASN HB2 H 1 2.97 0.01 . 1 . . . . . . . . 4307 1 778 . 1 1 81 81 ASN HB3 H 1 2.95 0.01 . 1 . . . . . . . . 4307 1 779 . 1 1 81 81 ASN H H 1 9.01 0.02 . 1 . . . . . . . . 4307 1 780 . 1 1 81 81 ASN N N 15 117.56 0.05 . 1 . . . . . . . . 4307 1 781 . 1 1 82 82 ASN CA C 13 52.97 0.05 . 1 . . . . . . . . 4307 1 782 . 1 1 82 82 ASN CB C 13 40.57 0.06 . 1 . . . . . . . . 4307 1 783 . 1 1 82 82 ASN HA H 1 4.79 0.01 . 1 . . . . . . . . 4307 1 784 . 1 1 82 82 ASN HB2 H 1 3.13 0.01 . 1 . . . . . . . . 4307 1 785 . 1 1 82 82 ASN HB3 H 1 3.02 0.01 . 1 . . . . . . . . 4307 1 786 . 1 1 82 82 ASN H H 1 7.61 0.01 . 1 . . . . . . . . 4307 1 787 . 1 1 82 82 ASN HD21 H 1 7.62 0.01 . 1 . . . . . . . . 4307 1 788 . 1 1 82 82 ASN HD22 H 1 6.78 0.01 . 1 . . . . . . . . 4307 1 789 . 1 1 82 82 ASN N N 15 113.38 0.10 . 1 . . . . . . . . 4307 1 790 . 1 1 82 82 ASN ND2 N 15 113.53 0.05 . 1 . . . . . . . . 4307 1 791 . 1 1 83 83 GLN CA C 13 59.10 0.05 . 1 . . . . . . . . 4307 1 792 . 1 1 83 83 GLN CB C 13 29.45 0.07 . 1 . . . . . . . . 4307 1 793 . 1 1 83 83 GLN CG C 13 33.47 0.11 . 1 . . . . . . . . 4307 1 794 . 1 1 83 83 GLN HA H 1 2.98 0.01 . 1 . . . . . . . . 4307 1 795 . 1 1 83 83 GLN HB2 H 1 1.69 0.01 . 1 . . . . . . . . 4307 1 796 . 1 1 83 83 GLN HB3 H 1 1.62 0.01 . 1 . . . . . . . . 4307 1 797 . 1 1 83 83 GLN HG2 H 1 1.83 0.01 . 1 . . . . . . . . 4307 1 798 . 1 1 83 83 GLN HG3 H 1 1.16 0.01 . 1 . . . . . . . . 4307 1 799 . 1 1 83 83 GLN H H 1 8.67 0.01 . 1 . . . . . . . . 4307 1 800 . 1 1 83 83 GLN HE21 H 1 7.18 0.01 . 1 . . . . . . . . 4307 1 801 . 1 1 83 83 GLN HE22 H 1 6.84 0.01 . 1 . . . . . . . . 4307 1 802 . 1 1 83 83 GLN N N 15 121.18 0.05 . 1 . . . . . . . . 4307 1 803 . 1 1 83 83 GLN NE2 N 15 111.16 0.15 . 1 . . . . . . . . 4307 1 804 . 1 1 84 84 ASN CA C 13 56.79 0.07 . 1 . . . . . . . . 4307 1 805 . 1 1 84 84 ASN CB C 13 38.20 0.05 . 1 . . . . . . . . 4307 1 806 . 1 1 84 84 ASN HA H 1 4.29 0.01 . 1 . . . . . . . . 4307 1 807 . 1 1 84 84 ASN HB2 H 1 2.79 0.01 . 1 . . . . . . . . 4307 1 808 . 1 1 84 84 ASN HB3 H 1 2.69 0.01 . 1 . . . . . . . . 4307 1 809 . 1 1 84 84 ASN H H 1 8.40 0.01 . 1 . . . . . . . . 4307 1 810 . 1 1 84 84 ASN HD21 H 1 7.60 0.01 . 1 . . . . . . . . 4307 1 811 . 1 1 84 84 ASN HD22 H 1 6.97 0.01 . 1 . . . . . . . . 4307 1 812 . 1 1 84 84 ASN N N 15 117.48 0.05 . 1 . . . . . . . . 4307 1 813 . 1 1 84 84 ASN ND2 N 15 112.89 0.19 . 1 . . . . . . . . 4307 1 814 . 1 1 85 85 ASN CA C 13 56.43 0.09 . 1 . . . . . . . . 4307 1 815 . 1 1 85 85 ASN CB C 13 38.67 0.07 . 1 . . . . . . . . 4307 1 816 . 1 1 85 85 ASN HA H 1 4.63 0.01 . 1 . . . . . . . . 4307 1 817 . 1 1 85 85 ASN HB2 H 1 3.24 0.01 . 1 . . . . . . . . 4307 1 818 . 1 1 85 85 ASN HB3 H 1 3.00 0.01 . 1 . . . . . . . . 4307 1 819 . 1 1 85 85 ASN H H 1 8.49 0.01 . 1 . . . . . . . . 4307 1 820 . 1 1 85 85 ASN HD21 H 1 8.00 0.01 . 1 . . . . . . . . 4307 1 821 . 1 1 85 85 ASN HD22 H 1 7.17 0.01 . 1 . . . . . . . . 4307 1 822 . 1 1 85 85 ASN N N 15 118.38 0.05 . 1 . . . . . . . . 4307 1 823 . 1 1 85 85 ASN ND2 N 15 112.06 0.17 . 1 . . . . . . . . 4307 1 824 . 1 1 86 86 PHE CA C 13 61.30 0.09 . 1 . . . . . . . . 4307 1 825 . 1 1 86 86 PHE CB C 13 38.98 0.07 . 1 . . . . . . . . 4307 1 826 . 1 1 86 86 PHE HA H 1 2.80 0.01 . 1 . . . . . . . . 4307 1 827 . 1 1 86 86 PHE HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4307 1 828 . 1 1 86 86 PHE HB3 H 1 2.51 0.01 . 1 . . . . . . . . 4307 1 829 . 1 1 86 86 PHE H H 1 7.24 0.01 . 1 . . . . . . . . 4307 1 830 . 1 1 86 86 PHE N N 15 121.49 0.05 . 1 . . . . . . . . 4307 1 831 . 1 1 87 87 VAL CA C 13 68.27 0.07 . 1 . . . . . . . . 4307 1 832 . 1 1 87 87 VAL CB C 13 32.36 0.13 . 1 . . . . . . . . 4307 1 833 . 1 1 87 87 VAL CG1 C 13 24.39 0.06 . 1 . . . . . . . . 4307 1 834 . 1 1 87 87 VAL CG2 C 13 22.23 0.05 . 1 . . . . . . . . 4307 1 835 . 1 1 87 87 VAL HA H 1 3.43 0.01 . 1 . . . . . . . . 4307 1 836 . 1 1 87 87 VAL HB H 1 2.21 0.01 . 1 . . . . . . . . 4307 1 837 . 1 1 87 87 VAL H H 1 8.80 0.01 . 1 . . . . . . . . 4307 1 838 . 1 1 87 87 VAL N N 15 120.17 0.05 . 1 . . . . . . . . 4307 1 839 . 1 1 87 87 VAL HG11 H 1 1.10 0.01 . 2 . . . . . . . . 4307 1 840 . 1 1 87 87 VAL HG12 H 1 1.10 0.01 . 2 . . . . . . . . 4307 1 841 . 1 1 87 87 VAL HG13 H 1 1.10 0.01 . 2 . . . . . . . . 4307 1 842 . 1 1 87 87 VAL HG21 H 1 1.03 0.01 . 2 . . . . . . . . 4307 1 843 . 1 1 87 87 VAL HG22 H 1 1.03 0.01 . 2 . . . . . . . . 4307 1 844 . 1 1 87 87 VAL HG23 H 1 1.03 0.01 . 2 . . . . . . . . 4307 1 845 . 1 1 88 88 HIS CA C 13 59.77 0.08 . 1 . . . . . . . . 4307 1 846 . 1 1 88 88 HIS CB C 13 28.72 0.07 . 1 . . . . . . . . 4307 1 847 . 1 1 88 88 HIS HA H 1 4.34 0.01 . 1 . . . . . . . . 4307 1 848 . 1 1 88 88 HIS HB2 H 1 3.40 0.01 . 1 . . . . . . . . 4307 1 849 . 1 1 88 88 HIS HB3 H 1 3.36 0.01 . 1 . . . . . . . . 4307 1 850 . 1 1 88 88 HIS H H 1 8.46 0.01 . 1 . . . . . . . . 4307 1 851 . 1 1 88 88 HIS N N 15 116.77 0.05 . 1 . . . . . . . . 4307 1 852 . 1 1 89 89 ASP CA C 13 57.65 0.06 . 1 . . . . . . . . 4307 1 853 . 1 1 89 89 ASP CB C 13 41.37 0.07 . 1 . . . . . . . . 4307 1 854 . 1 1 89 89 ASP HA H 1 4.62 0.01 . 1 . . . . . . . . 4307 1 855 . 1 1 89 89 ASP HB2 H 1 3.01 0.01 . 1 . . . . . . . . 4307 1 856 . 1 1 89 89 ASP HB3 H 1 2.97 0.01 . 1 . . . . . . . . 4307 1 857 . 1 1 89 89 ASP H H 1 7.65 0.01 . 1 . . . . . . . . 4307 1 858 . 1 1 89 89 ASP N N 15 119.00 0.05 . 1 . . . . . . . . 4307 1 859 . 1 1 90 90 CYS CA C 13 59.01 0.05 . 1 . . . . . . . . 4307 1 860 . 1 1 90 90 CYS CB C 13 40.52 0.08 . 1 . . . . . . . . 4307 1 861 . 1 1 90 90 CYS HA H 1 4.76 0.01 . 1 . . . . . . . . 4307 1 862 . 1 1 90 90 CYS HB2 H 1 3.30 0.01 . 1 . . . . . . . . 4307 1 863 . 1 1 90 90 CYS HB3 H 1 2.90 0.01 . 1 . . . . . . . . 4307 1 864 . 1 1 90 90 CYS H H 1 8.13 0.01 . 1 . . . . . . . . 4307 1 865 . 1 1 90 90 CYS N N 15 119.37 0.05 . 1 . . . . . . . . 4307 1 866 . 1 1 91 91 VAL CA C 13 66.62 0.06 . 1 . . . . . . . . 4307 1 867 . 1 1 91 91 VAL CB C 13 32.20 0.05 . 1 . . . . . . . . 4307 1 868 . 1 1 91 91 VAL CG1 C 13 23.71 0.05 . 1 . . . . . . . . 4307 1 869 . 1 1 91 91 VAL CG2 C 13 22.13 0.07 . 1 . . . . . . . . 4307 1 870 . 1 1 91 91 VAL HA H 1 3.68 0.01 . 1 . . . . . . . . 4307 1 871 . 1 1 91 91 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 872 . 1 1 91 91 VAL H H 1 9.15 0.01 . 1 . . . . . . . . 4307 1 873 . 1 1 91 91 VAL N N 15 125.25 0.05 . 1 . . . . . . . . 4307 1 874 . 1 1 91 91 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 4307 1 875 . 1 1 91 91 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 4307 1 876 . 1 1 91 91 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 4307 1 877 . 1 1 91 91 VAL HG21 H 1 1.01 0.01 . 2 . . . . . . . . 4307 1 878 . 1 1 91 91 VAL HG22 H 1 1.01 0.01 . 2 . . . . . . . . 4307 1 879 . 1 1 91 91 VAL HG23 H 1 1.01 0.01 . 2 . . . . . . . . 4307 1 880 . 1 1 92 92 ASN CA C 13 56.98 0.05 . 1 . . . . . . . . 4307 1 881 . 1 1 92 92 ASN CB C 13 39.20 0.06 . 1 . . . . . . . . 4307 1 882 . 1 1 92 92 ASN HA H 1 4.37 0.01 . 1 . . . . . . . . 4307 1 883 . 1 1 92 92 ASN HB2 H 1 2.92 0.01 . 1 . . . . . . . . 4307 1 884 . 1 1 92 92 ASN HB3 H 1 2.85 0.01 . 1 . . . . . . . . 4307 1 885 . 1 1 92 92 ASN H H 1 7.68 0.01 . 1 . . . . . . . . 4307 1 886 . 1 1 92 92 ASN HD21 H 1 7.66 0.01 . 1 . . . . . . . . 4307 1 887 . 1 1 92 92 ASN HD22 H 1 6.79 0.01 . 1 . . . . . . . . 4307 1 888 . 1 1 92 92 ASN N N 15 116.76 0.05 . 1 . . . . . . . . 4307 1 889 . 1 1 92 92 ASN ND2 N 15 111.94 0.18 . 1 . . . . . . . . 4307 1 890 . 1 1 93 93 ILE CA C 13 62.95 0.06 . 1 . . . . . . . . 4307 1 891 . 1 1 93 93 ILE CB C 13 36.98 0.05 . 1 . . . . . . . . 4307 1 892 . 1 1 93 93 ILE CD1 C 13 11.71 0.08 . 1 . . . . . . . . 4307 1 893 . 1 1 93 93 ILE CG1 C 13 27.94 0.05 . 1 . . . . . . . . 4307 1 894 . 1 1 93 93 ILE CG2 C 13 18.68 0.05 . 1 . . . . . . . . 4307 1 895 . 1 1 93 93 ILE HA H 1 3.76 0.01 . 1 . . . . . . . . 4307 1 896 . 1 1 93 93 ILE HB H 1 1.66 0.01 . 1 . . . . . . . . 4307 1 897 . 1 1 93 93 ILE H H 1 8.82 0.01 . 1 . . . . . . . . 4307 1 898 . 1 1 93 93 ILE N N 15 119.14 0.05 . 1 . . . . . . . . 4307 1 899 . 1 1 93 93 ILE HD11 H 1 0.49 0.01 . 1 . . . . . . . . 4307 1 900 . 1 1 93 93 ILE HD12 H 1 0.49 0.01 . 1 . . . . . . . . 4307 1 901 . 1 1 93 93 ILE HD13 H 1 0.49 0.01 . 1 . . . . . . . . 4307 1 902 . 1 1 93 93 ILE HG12 H 1 1.00 0.01 . 2 . . . . . . . . 4307 1 903 . 1 1 93 93 ILE HG21 H 1 0.30 0.01 . 1 . . . . . . . . 4307 1 904 . 1 1 93 93 ILE HG22 H 1 0.30 0.01 . 1 . . . . . . . . 4307 1 905 . 1 1 93 93 ILE HG23 H 1 0.30 0.01 . 1 . . . . . . . . 4307 1 906 . 1 1 94 94 THR CA C 13 69.06 0.07 . 1 . . . . . . . . 4307 1 907 . 1 1 94 94 THR CB C 13 68.81 0.08 . 1 . . . . . . . . 4307 1 908 . 1 1 94 94 THR CG2 C 13 22.40 0.05 . 1 . . . . . . . . 4307 1 909 . 1 1 94 94 THR HA H 1 4.11 0.01 . 1 . . . . . . . . 4307 1 910 . 1 1 94 94 THR HB H 1 4.53 0.01 . 1 . . . . . . . . 4307 1 911 . 1 1 94 94 THR H H 1 8.29 0.01 . 1 . . . . . . . . 4307 1 912 . 1 1 94 94 THR N N 15 118.17 0.05 . 1 . . . . . . . . 4307 1 913 . 1 1 94 94 THR HG21 H 1 1.52 0.01 . 1 . . . . . . . . 4307 1 914 . 1 1 94 94 THR HG22 H 1 1.52 0.01 . 1 . . . . . . . . 4307 1 915 . 1 1 94 94 THR HG23 H 1 1.52 0.01 . 1 . . . . . . . . 4307 1 916 . 1 1 95 95 ILE CA C 13 66.56 0.05 . 1 . . . . . . . . 4307 1 917 . 1 1 95 95 ILE CB C 13 37.14 0.07 . 1 . . . . . . . . 4307 1 918 . 1 1 95 95 ILE CD1 C 13 13.66 0.05 . 1 . . . . . . . . 4307 1 919 . 1 1 95 95 ILE CG1 C 13 30.43 0.09 . 1 . . . . . . . . 4307 1 920 . 1 1 95 95 ILE CG2 C 13 17.08 0.05 . 1 . . . . . . . . 4307 1 921 . 1 1 95 95 ILE HA H 1 3.73 0.01 . 1 . . . . . . . . 4307 1 922 . 1 1 95 95 ILE HB H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 923 . 1 1 95 95 ILE HG12 H 1 1.18 0.01 . 1 . . . . . . . . 4307 1 924 . 1 1 95 95 ILE HG13 H 1 1.93 0.01 . 1 . . . . . . . . 4307 1 925 . 1 1 95 95 ILE H H 1 8.56 0.01 . 1 . . . . . . . . 4307 1 926 . 1 1 95 95 ILE N N 15 120.80 0.05 . 1 . . . . . . . . 4307 1 927 . 1 1 95 95 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . 4307 1 928 . 1 1 95 95 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . 4307 1 929 . 1 1 95 95 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . 4307 1 930 . 1 1 95 95 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4307 1 931 . 1 1 95 95 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4307 1 932 . 1 1 95 95 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4307 1 933 . 1 1 96 96 LYS CA C 13 60.48 0.11 . 1 . . . . . . . . 4307 1 934 . 1 1 96 96 LYS CB C 13 32.56 0.06 . 1 . . . . . . . . 4307 1 935 . 1 1 96 96 LYS CD C 13 29.49 0.05 . 1 . . . . . . . . 4307 1 936 . 1 1 96 96 LYS CE C 13 42.37 0.05 . 1 . . . . . . . . 4307 1 937 . 1 1 96 96 LYS CG C 13 25.46 0.05 . 1 . . . . . . . . 4307 1 938 . 1 1 96 96 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 4307 1 939 . 1 1 96 96 LYS HB2 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 940 . 1 1 96 96 LYS HB3 H 1 1.93 0.01 . 1 . . . . . . . . 4307 1 941 . 1 1 96 96 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4307 1 942 . 1 1 96 96 LYS HG3 H 1 1.44 0.01 . 1 . . . . . . . . 4307 1 943 . 1 1 96 96 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 4307 1 944 . 1 1 96 96 LYS N N 15 122.97 0.05 . 1 . . . . . . . . 4307 1 945 . 1 1 96 96 LYS HD2 H 1 1.66 0.01 . 2 . . . . . . . . 4307 1 946 . 1 1 96 96 LYS HE2 H 1 2.96 0.01 . 2 . . . . . . . . 4307 1 947 . 1 1 97 97 GLN CA C 13 58.23 0.09 . 1 . . . . . . . . 4307 1 948 . 1 1 97 97 GLN CB C 13 28.43 0.10 . 1 . . . . . . . . 4307 1 949 . 1 1 97 97 GLN CG C 13 33.82 0.06 . 1 . . . . . . . . 4307 1 950 . 1 1 97 97 GLN HA H 1 4.08 0.01 . 1 . . . . . . . . 4307 1 951 . 1 1 97 97 GLN HB2 H 1 2.00 0.01 . 1 . . . . . . . . 4307 1 952 . 1 1 97 97 GLN HB3 H 1 1.92 0.01 . 1 . . . . . . . . 4307 1 953 . 1 1 97 97 GLN HG2 H 1 2.09 0.01 . 1 . . . . . . . . 4307 1 954 . 1 1 97 97 GLN HG3 H 1 1.64 0.01 . 1 . . . . . . . . 4307 1 955 . 1 1 97 97 GLN H H 1 8.45 0.01 . 1 . . . . . . . . 4307 1 956 . 1 1 97 97 GLN HE21 H 1 6.71 0.01 . 1 . . . . . . . . 4307 1 957 . 1 1 97 97 GLN HE22 H 1 6.78 0.01 . 1 . . . . . . . . 4307 1 958 . 1 1 97 97 GLN N N 15 116.71 0.05 . 1 . . . . . . . . 4307 1 959 . 1 1 97 97 GLN NE2 N 15 109.85 0.14 . 1 . . . . . . . . 4307 1 960 . 1 1 98 98 HIS CA C 13 59.59 0.07 . 1 . . . . . . . . 4307 1 961 . 1 1 98 98 HIS CB C 13 31.76 0.10 . 1 . . . . . . . . 4307 1 962 . 1 1 98 98 HIS HA H 1 4.66 0.01 . 1 . . . . . . . . 4307 1 963 . 1 1 98 98 HIS HB2 H 1 3.37 0.02 . 1 . . . . . . . . 4307 1 964 . 1 1 98 98 HIS HB3 H 1 3.27 0.01 . 1 . . . . . . . . 4307 1 965 . 1 1 98 98 HIS H H 1 8.35 0.01 . 1 . . . . . . . . 4307 1 966 . 1 1 98 98 HIS N N 15 118.62 0.05 . 1 . . . . . . . . 4307 1 967 . 1 1 99 99 THR CA C 13 65.77 0.08 . 1 . . . . . . . . 4307 1 968 . 1 1 99 99 THR CB C 13 69.54 0.09 . 1 . . . . . . . . 4307 1 969 . 1 1 99 99 THR CG2 C 13 21.73 0.05 . 1 . . . . . . . . 4307 1 970 . 1 1 99 99 THR HA H 1 4.22 0.01 . 1 . . . . . . . . 4307 1 971 . 1 1 99 99 THR HB H 1 4.48 0.01 . 1 . . . . . . . . 4307 1 972 . 1 1 99 99 THR H H 1 8.35 0.01 . 1 . . . . . . . . 4307 1 973 . 1 1 99 99 THR N N 15 113.22 0.05 . 1 . . . . . . . . 4307 1 974 . 1 1 99 99 THR HG21 H 1 1.27 0.01 . 1 . . . . . . . . 4307 1 975 . 1 1 99 99 THR HG22 H 1 1.27 0.01 . 1 . . . . . . . . 4307 1 976 . 1 1 99 99 THR HG23 H 1 1.27 0.01 . 1 . . . . . . . . 4307 1 977 . 1 1 100 100 VAL CA C 13 65.70 0.05 . 1 . . . . . . . . 4307 1 978 . 1 1 100 100 VAL CB C 13 32.29 0.06 . 1 . . . . . . . . 4307 1 979 . 1 1 100 100 VAL CG1 C 13 22.11 0.05 . 1 . . . . . . . . 4307 1 980 . 1 1 100 100 VAL CG2 C 13 21.38 0.05 . 1 . . . . . . . . 4307 1 981 . 1 1 100 100 VAL HA H 1 4.03 0.01 . 1 . . . . . . . . 4307 1 982 . 1 1 100 100 VAL HB H 1 2.27 0.01 . 1 . . . . . . . . 4307 1 983 . 1 1 100 100 VAL H H 1 8.03 0.01 . 1 . . . . . . . . 4307 1 984 . 1 1 100 100 VAL N N 15 122.65 0.05 . 1 . . . . . . . . 4307 1 985 . 1 1 100 100 VAL HG11 H 1 1.09 0.01 . 2 . . . . . . . . 4307 1 986 . 1 1 100 100 VAL HG12 H 1 1.09 0.01 . 2 . . . . . . . . 4307 1 987 . 1 1 100 100 VAL HG13 H 1 1.09 0.01 . 2 . . . . . . . . 4307 1 988 . 1 1 100 100 VAL HG21 H 1 1.01 0.01 . 2 . . . . . . . . 4307 1 989 . 1 1 100 100 VAL HG22 H 1 1.01 0.01 . 2 . . . . . . . . 4307 1 990 . 1 1 100 100 VAL HG23 H 1 1.01 0.01 . 2 . . . . . . . . 4307 1 991 . 1 1 101 101 THR CA C 13 64.80 0.07 . 1 . . . . . . . . 4307 1 992 . 1 1 101 101 THR CB C 13 69.64 0.05 . 1 . . . . . . . . 4307 1 993 . 1 1 101 101 THR CG2 C 13 22.06 0.05 . 1 . . . . . . . . 4307 1 994 . 1 1 101 101 THR HA H 1 4.24 0.01 . 1 . . . . . . . . 4307 1 995 . 1 1 101 101 THR HB H 1 4.30 0.01 . 1 . . . . . . . . 4307 1 996 . 1 1 101 101 THR H H 1 8.12 0.01 . 1 . . . . . . . . 4307 1 997 . 1 1 101 101 THR N N 15 115.33 0.05 . 1 . . . . . . . . 4307 1 998 . 1 1 101 101 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 4307 1 999 . 1 1 101 101 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 4307 1 1000 . 1 1 101 101 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 4307 1 1001 . 1 1 102 102 THR CA C 13 64.71 0.07 . 1 . . . . . . . . 4307 1 1002 . 1 1 102 102 THR CB C 13 69.46 0.05 . 1 . . . . . . . . 4307 1 1003 . 1 1 102 102 THR CG2 C 13 21.82 0.06 . 1 . . . . . . . . 4307 1 1004 . 1 1 102 102 THR HA H 1 4.20 0.01 . 1 . . . . . . . . 4307 1 1005 . 1 1 102 102 THR HB H 1 4.18 0.01 . 1 . . . . . . . . 4307 1 1006 . 1 1 102 102 THR H H 1 8.03 0.01 . 1 . . . . . . . . 4307 1 1007 . 1 1 102 102 THR N N 15 114.90 0.05 . 1 . . . . . . . . 4307 1 1008 . 1 1 102 102 THR HG21 H 1 1.02 0.01 . 1 . . . . . . . . 4307 1 1009 . 1 1 102 102 THR HG22 H 1 1.02 0.01 . 1 . . . . . . . . 4307 1 1010 . 1 1 102 102 THR HG23 H 1 1.02 0.01 . 1 . . . . . . . . 4307 1 1011 . 1 1 103 103 THR CA C 13 64.82 0.07 . 1 . . . . . . . . 4307 1 1012 . 1 1 103 103 THR CB C 13 69.59 0.05 . 1 . . . . . . . . 4307 1 1013 . 1 1 103 103 THR CG2 C 13 21.87 0.05 . 1 . . . . . . . . 4307 1 1014 . 1 1 103 103 THR HA H 1 4.42 0.01 . 1 . . . . . . . . 4307 1 1015 . 1 1 103 103 THR HB H 1 4.40 0.01 . 1 . . . . . . . . 4307 1 1016 . 1 1 103 103 THR H H 1 8.21 0.01 . 1 . . . . . . . . 4307 1 1017 . 1 1 103 103 THR N N 15 117.01 0.05 . 1 . . . . . . . . 4307 1 1018 . 1 1 103 103 THR HG21 H 1 1.35 0.01 . 1 . . . . . . . . 4307 1 1019 . 1 1 103 103 THR HG22 H 1 1.35 0.01 . 1 . . . . . . . . 4307 1 1020 . 1 1 103 103 THR HG23 H 1 1.35 0.01 . 1 . . . . . . . . 4307 1 1021 . 1 1 104 104 THR CA C 13 64.43 0.06 . 1 . . . . . . . . 4307 1 1022 . 1 1 104 104 THR CB C 13 69.57 0.15 . 1 . . . . . . . . 4307 1 1023 . 1 1 104 104 THR CG2 C 13 22.07 0.05 . 1 . . . . . . . . 4307 1 1024 . 1 1 104 104 THR HA H 1 4.26 0.01 . 1 . . . . . . . . 4307 1 1025 . 1 1 104 104 THR HB H 1 4.33 0.01 . 1 . . . . . . . . 4307 1 1026 . 1 1 104 104 THR H H 1 7.92 0.01 . 1 . . . . . . . . 4307 1 1027 . 1 1 104 104 THR N N 15 116.22 0.05 . 1 . . . . . . . . 4307 1 1028 . 1 1 104 104 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 4307 1 1029 . 1 1 104 104 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 4307 1 1030 . 1 1 104 104 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 4307 1 1031 . 1 1 105 105 LYS CA C 13 56.76 0.05 . 1 . . . . . . . . 4307 1 1032 . 1 1 105 105 LYS CB C 13 32.83 0.12 . 1 . . . . . . . . 4307 1 1033 . 1 1 105 105 LYS CD C 13 29.42 0.05 . 1 . . . . . . . . 4307 1 1034 . 1 1 105 105 LYS CE C 13 42.41 0.05 . 1 . . . . . . . . 4307 1 1035 . 1 1 105 105 LYS CG C 13 25.16 0.06 . 1 . . . . . . . . 4307 1 1036 . 1 1 105 105 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 4307 1 1037 . 1 1 105 105 LYS HB2 H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 1038 . 1 1 105 105 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 4307 1 1039 . 1 1 105 105 LYS HG2 H 1 1.52 0.01 . 1 . . . . . . . . 4307 1 1040 . 1 1 105 105 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 4307 1 1041 . 1 1 105 105 LYS H H 1 7.75 0.01 . 1 . . . . . . . . 4307 1 1042 . 1 1 105 105 LYS N N 15 120.75 0.05 . 1 . . . . . . . . 4307 1 1043 . 1 1 105 105 LYS HD2 H 1 1.71 0.01 . 2 . . . . . . . . 4307 1 1044 . 1 1 105 105 LYS HE2 H 1 2.99 0.01 . 2 . . . . . . . . 4307 1 1045 . 1 1 106 106 GLY CA C 13 45.82 0.10 . 1 . . . . . . . . 4307 1 1046 . 1 1 106 106 GLY HA2 H 1 4.14 0.01 . 1 . . . . . . . . 4307 1 1047 . 1 1 106 106 GLY HA3 H 1 3.87 0.01 . 1 . . . . . . . . 4307 1 1048 . 1 1 106 106 GLY H H 1 8.06 0.01 . 1 . . . . . . . . 4307 1 1049 . 1 1 106 106 GLY N N 15 108.64 0.05 . 1 . . . . . . . . 4307 1 1050 . 1 1 107 107 GLU CA C 13 56.01 0.06 . 1 . . . . . . . . 4307 1 1051 . 1 1 107 107 GLU CB C 13 31.23 0.05 . 1 . . . . . . . . 4307 1 1052 . 1 1 107 107 GLU CG C 13 36.09 0.05 . 1 . . . . . . . . 4307 1 1053 . 1 1 107 107 GLU HA H 1 4.30 0.01 . 1 . . . . . . . . 4307 1 1054 . 1 1 107 107 GLU HG2 H 1 2.15 0.01 . 1 . . . . . . . . 4307 1 1055 . 1 1 107 107 GLU HG3 H 1 2.05 0.01 . 1 . . . . . . . . 4307 1 1056 . 1 1 107 107 GLU H H 1 7.66 0.01 . 1 . . . . . . . . 4307 1 1057 . 1 1 107 107 GLU N N 15 120.19 0.05 . 1 . . . . . . . . 4307 1 1058 . 1 1 107 107 GLU HB2 H 1 1.71 0.01 . 2 . . . . . . . . 4307 1 1059 . 1 1 108 108 ASN CA C 13 53.18 0.05 . 1 . . . . . . . . 4307 1 1060 . 1 1 108 108 ASN CB C 13 40.94 0.05 . 1 . . . . . . . . 4307 1 1061 . 1 1 108 108 ASN HA H 1 4.72 0.01 . 1 . . . . . . . . 4307 1 1062 . 1 1 108 108 ASN HB2 H 1 2.71 0.01 . 1 . . . . . . . . 4307 1 1063 . 1 1 108 108 ASN HB3 H 1 2.66 0.01 . 1 . . . . . . . . 4307 1 1064 . 1 1 108 108 ASN H H 1 8.46 0.01 . 1 . . . . . . . . 4307 1 1065 . 1 1 108 108 ASN HD21 H 1 7.54 0.01 . 1 . . . . . . . . 4307 1 1066 . 1 1 108 108 ASN HD22 H 1 6.83 0.01 . 1 . . . . . . . . 4307 1 1067 . 1 1 108 108 ASN N N 15 119.67 0.05 . 1 . . . . . . . . 4307 1 1068 . 1 1 108 108 ASN ND2 N 15 113.06 0.16 . 1 . . . . . . . . 4307 1 1069 . 1 1 109 109 PHE CA C 13 57.18 0.05 . 1 . . . . . . . . 4307 1 1070 . 1 1 109 109 PHE CB C 13 40.59 0.09 . 1 . . . . . . . . 4307 1 1071 . 1 1 109 109 PHE HA H 1 5.30 0.01 . 1 . . . . . . . . 4307 1 1072 . 1 1 109 109 PHE HB2 H 1 3.24 0.01 . 1 . . . . . . . . 4307 1 1073 . 1 1 109 109 PHE HB3 H 1 3.02 0.01 . 1 . . . . . . . . 4307 1 1074 . 1 1 109 109 PHE H H 1 8.62 0.01 . 1 . . . . . . . . 4307 1 1075 . 1 1 109 109 PHE N N 15 121.49 0.05 . 1 . . . . . . . . 4307 1 1076 . 1 1 109 109 PHE HD1 H 1 7.41 0.01 . 2 . . . . . . . . 4307 1 1077 . 1 1 109 109 PHE HE1 H 1 6.73 0.01 . 2 . . . . . . . . 4307 1 1078 . 1 1 110 110 THR CA C 13 60.79 0.05 . 1 . . . . . . . . 4307 1 1079 . 1 1 110 110 THR CB C 13 72.48 0.10 . 1 . . . . . . . . 4307 1 1080 . 1 1 110 110 THR CG2 C 13 22.08 0.05 . 1 . . . . . . . . 4307 1 1081 . 1 1 110 110 THR HA H 1 4.68 0.01 . 1 . . . . . . . . 4307 1 1082 . 1 1 110 110 THR HB H 1 4.89 0.01 . 1 . . . . . . . . 4307 1 1083 . 1 1 110 110 THR H H 1 9.58 0.01 . 1 . . . . . . . . 4307 1 1084 . 1 1 110 110 THR N N 15 115.73 0.05 . 1 . . . . . . . . 4307 1 1085 . 1 1 110 110 THR HG21 H 1 1.48 0.01 . 1 . . . . . . . . 4307 1 1086 . 1 1 110 110 THR HG22 H 1 1.48 0.01 . 1 . . . . . . . . 4307 1 1087 . 1 1 110 110 THR HG23 H 1 1.48 0.01 . 1 . . . . . . . . 4307 1 1088 . 1 1 111 111 GLU CA C 13 60.35 0.08 . 1 . . . . . . . . 4307 1 1089 . 1 1 111 111 GLU CB C 13 29.40 0.07 . 1 . . . . . . . . 4307 1 1090 . 1 1 111 111 GLU CG C 13 36.37 0.07 . 1 . . . . . . . . 4307 1 1091 . 1 1 111 111 GLU HA H 1 4.11 0.01 . 1 . . . . . . . . 4307 1 1092 . 1 1 111 111 GLU HB2 H 1 2.17 0.01 . 1 . . . . . . . . 4307 1 1093 . 1 1 111 111 GLU HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 1094 . 1 1 111 111 GLU HG2 H 1 2.45 0.01 . 1 . . . . . . . . 4307 1 1095 . 1 1 111 111 GLU HG3 H 1 2.39 0.01 . 1 . . . . . . . . 4307 1 1096 . 1 1 111 111 GLU H H 1 9.13 0.01 . 1 . . . . . . . . 4307 1 1097 . 1 1 111 111 GLU N N 15 120.01 0.05 . 1 . . . . . . . . 4307 1 1098 . 1 1 112 112 THR CA C 13 67.27 0.06 . 1 . . . . . . . . 4307 1 1099 . 1 1 112 112 THR CB C 13 69.10 0.08 . 1 . . . . . . . . 4307 1 1100 . 1 1 112 112 THR CG2 C 13 21.75 0.05 . 1 . . . . . . . . 4307 1 1101 . 1 1 112 112 THR HA H 1 3.85 0.01 . 1 . . . . . . . . 4307 1 1102 . 1 1 112 112 THR HB H 1 3.85 0.01 . 1 . . . . . . . . 4307 1 1103 . 1 1 112 112 THR H H 1 7.94 0.01 . 1 . . . . . . . . 4307 1 1104 . 1 1 112 112 THR N N 15 116.26 0.05 . 1 . . . . . . . . 4307 1 1105 . 1 1 112 112 THR HG21 H 1 0.81 0.01 . 1 . . . . . . . . 4307 1 1106 . 1 1 112 112 THR HG22 H 1 0.81 0.01 . 1 . . . . . . . . 4307 1 1107 . 1 1 112 112 THR HG23 H 1 0.81 0.01 . 1 . . . . . . . . 4307 1 1108 . 1 1 113 113 ASP CA C 13 58.67 0.15 . 1 . . . . . . . . 4307 1 1109 . 1 1 113 113 ASP CB C 13 42.31 0.08 . 1 . . . . . . . . 4307 1 1110 . 1 1 113 113 ASP HA H 1 4.62 0.01 . 1 . . . . . . . . 4307 1 1111 . 1 1 113 113 ASP HB2 H 1 3.48 0.01 . 1 . . . . . . . . 4307 1 1112 . 1 1 113 113 ASP HB3 H 1 2.73 0.01 . 1 . . . . . . . . 4307 1 1113 . 1 1 113 113 ASP H H 1 7.57 0.01 . 1 . . . . . . . . 4307 1 1114 . 1 1 113 113 ASP N N 15 119.52 0.05 . 1 . . . . . . . . 4307 1 1115 . 1 1 114 114 ILE CA C 13 64.96 0.05 . 1 . . . . . . . . 4307 1 1116 . 1 1 114 114 ILE CB C 13 37.15 0.07 . 1 . . . . . . . . 4307 1 1117 . 1 1 114 114 ILE CD1 C 13 11.57 0.05 . 1 . . . . . . . . 4307 1 1118 . 1 1 114 114 ILE CG1 C 13 28.84 0.06 . 1 . . . . . . . . 4307 1 1119 . 1 1 114 114 ILE CG2 C 13 17.59 0.05 . 1 . . . . . . . . 4307 1 1120 . 1 1 114 114 ILE HA H 1 3.53 0.01 . 1 . . . . . . . . 4307 1 1121 . 1 1 114 114 ILE HB H 1 2.04 0.01 . 1 . . . . . . . . 4307 1 1122 . 1 1 114 114 ILE HG12 H 1 1.62 0.01 . 1 . . . . . . . . 4307 1 1123 . 1 1 114 114 ILE HG13 H 1 1.35 0.01 . 1 . . . . . . . . 4307 1 1124 . 1 1 114 114 ILE H H 1 8.17 0.01 . 1 . . . . . . . . 4307 1 1125 . 1 1 114 114 ILE N N 15 119.28 0.05 . 1 . . . . . . . . 4307 1 1126 . 1 1 114 114 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 4307 1 1127 . 1 1 114 114 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 4307 1 1128 . 1 1 114 114 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 4307 1 1129 . 1 1 114 114 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4307 1 1130 . 1 1 114 114 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4307 1 1131 . 1 1 114 114 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4307 1 1132 . 1 1 115 115 LYS CA C 13 59.69 0.07 . 1 . . . . . . . . 4307 1 1133 . 1 1 115 115 LYS CB C 13 32.52 0.08 . 1 . . . . . . . . 4307 1 1134 . 1 1 115 115 LYS CD C 13 29.37 0.05 . 1 . . . . . . . . 4307 1 1135 . 1 1 115 115 LYS CE C 13 42.37 0.05 . 1 . . . . . . . . 4307 1 1136 . 1 1 115 115 LYS CG C 13 25.43 0.05 . 1 . . . . . . . . 4307 1 1137 . 1 1 115 115 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 4307 1 1138 . 1 1 115 115 LYS HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4307 1 1139 . 1 1 115 115 LYS HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4307 1 1140 . 1 1 115 115 LYS HG2 H 1 1.64 0.01 . 1 . . . . . . . . 4307 1 1141 . 1 1 115 115 LYS HG3 H 1 1.50 0.01 . 1 . . . . . . . . 4307 1 1142 . 1 1 115 115 LYS H H 1 7.88 0.01 . 1 . . . . . . . . 4307 1 1143 . 1 1 115 115 LYS N N 15 119.59 0.05 . 1 . . . . . . . . 4307 1 1144 . 1 1 115 115 LYS HD2 H 1 1.71 0.01 . 2 . . . . . . . . 4307 1 1145 . 1 1 115 115 LYS HE2 H 1 2.99 0.01 . 2 . . . . . . . . 4307 1 1146 . 1 1 116 116 ILE CA C 13 65.27 0.05 . 1 . . . . . . . . 4307 1 1147 . 1 1 116 116 ILE CB C 13 37.87 0.08 . 1 . . . . . . . . 4307 1 1148 . 1 1 116 116 ILE CD1 C 13 13.53 0.05 . 1 . . . . . . . . 4307 1 1149 . 1 1 116 116 ILE CG1 C 13 29.10 0.05 . 1 . . . . . . . . 4307 1 1150 . 1 1 116 116 ILE CG2 C 13 18.80 0.05 . 1 . . . . . . . . 4307 1 1151 . 1 1 116 116 ILE HA H 1 3.63 0.01 . 1 . . . . . . . . 4307 1 1152 . 1 1 116 116 ILE HB H 1 2.01 0.01 . 1 . . . . . . . . 4307 1 1153 . 1 1 116 116 ILE HG12 H 1 1.63 0.01 . 1 . . . . . . . . 4307 1 1154 . 1 1 116 116 ILE HG13 H 1 0.86 0.01 . 1 . . . . . . . . 4307 1 1155 . 1 1 116 116 ILE H H 1 8.00 0.01 . 1 . . . . . . . . 4307 1 1156 . 1 1 116 116 ILE N N 15 119.91 0.05 . 1 . . . . . . . . 4307 1 1157 . 1 1 116 116 ILE HD11 H 1 0.72 0.01 . 1 . . . . . . . . 4307 1 1158 . 1 1 116 116 ILE HD12 H 1 0.72 0.01 . 1 . . . . . . . . 4307 1 1159 . 1 1 116 116 ILE HD13 H 1 0.72 0.01 . 1 . . . . . . . . 4307 1 1160 . 1 1 116 116 ILE HG21 H 1 0.84 0.01 . 1 . . . . . . . . 4307 1 1161 . 1 1 116 116 ILE HG22 H 1 0.84 0.01 . 1 . . . . . . . . 4307 1 1162 . 1 1 116 116 ILE HG23 H 1 0.84 0.01 . 1 . . . . . . . . 4307 1 1163 . 1 1 117 117 MET CA C 13 60.73 0.06 . 1 . . . . . . . . 4307 1 1164 . 1 1 117 117 MET CB C 13 34.13 0.07 . 1 . . . . . . . . 4307 1 1165 . 1 1 117 117 MET CE C 13 16.33 0.05 . 1 . . . . . . . . 4307 1 1166 . 1 1 117 117 MET CG C 13 32.88 0.05 . 1 . . . . . . . . 4307 1 1167 . 1 1 117 117 MET HA H 1 3.58 0.01 . 1 . . . . . . . . 4307 1 1168 . 1 1 117 117 MET HB2 H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 1169 . 1 1 117 117 MET HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4307 1 1170 . 1 1 117 117 MET HG2 H 1 2.09 0.02 . 1 . . . . . . . . 4307 1 1171 . 1 1 117 117 MET HG3 H 1 1.91 0.01 . 1 . . . . . . . . 4307 1 1172 . 1 1 117 117 MET H H 1 8.88 0.01 . 1 . . . . . . . . 4307 1 1173 . 1 1 117 117 MET N N 15 119.39 0.05 . 1 . . . . . . . . 4307 1 1174 . 1 1 117 117 MET HE1 H 1 1.46 0.01 . 1 . . . . . . . . 4307 1 1175 . 1 1 117 117 MET HE2 H 1 1.46 0.01 . 1 . . . . . . . . 4307 1 1176 . 1 1 117 117 MET HE3 H 1 1.46 0.01 . 1 . . . . . . . . 4307 1 1177 . 1 1 118 118 GLU CA C 13 61.03 0.05 . 1 . . . . . . . . 4307 1 1178 . 1 1 118 118 GLU CB C 13 29.06 0.07 . 1 . . . . . . . . 4307 1 1179 . 1 1 118 118 GLU CG C 13 36.14 0.06 . 1 . . . . . . . . 4307 1 1180 . 1 1 118 118 GLU HA H 1 3.73 0.01 . 1 . . . . . . . . 4307 1 1181 . 1 1 118 118 GLU HB2 H 1 2.23 0.01 . 1 . . . . . . . . 4307 1 1182 . 1 1 118 118 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . 4307 1 1183 . 1 1 118 118 GLU HG2 H 1 2.59 0.01 . 1 . . . . . . . . 4307 1 1184 . 1 1 118 118 GLU HG3 H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 1185 . 1 1 118 118 GLU H H 1 8.66 0.01 . 1 . . . . . . . . 4307 1 1186 . 1 1 118 118 GLU N N 15 118.10 0.05 . 1 . . . . . . . . 4307 1 1187 . 1 1 119 119 ARG CA C 13 58.86 0.05 . 1 . . . . . . . . 4307 1 1188 . 1 1 119 119 ARG CB C 13 30.89 0.05 . 1 . . . . . . . . 4307 1 1189 . 1 1 119 119 ARG CD C 13 43.51 0.07 . 1 . . . . . . . . 4307 1 1190 . 1 1 119 119 ARG CG C 13 27.26 0.05 . 1 . . . . . . . . 4307 1 1191 . 1 1 119 119 ARG HA H 1 4.23 0.01 . 1 . . . . . . . . 4307 1 1192 . 1 1 119 119 ARG HB2 H 1 2.12 0.01 . 1 . . . . . . . . 4307 1 1193 . 1 1 119 119 ARG HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4307 1 1194 . 1 1 119 119 ARG HG2 H 1 1.90 0.01 . 1 . . . . . . . . 4307 1 1195 . 1 1 119 119 ARG HG3 H 1 1.86 0.01 . 1 . . . . . . . . 4307 1 1196 . 1 1 119 119 ARG H H 1 7.19 0.01 . 1 . . . . . . . . 4307 1 1197 . 1 1 119 119 ARG HE H 1 7.24 0.01 . 1 . . . . . . . . 4307 1 1198 . 1 1 119 119 ARG N N 15 117.16 0.05 . 1 . . . . . . . . 4307 1 1199 . 1 1 119 119 ARG NE N 15 84.22 0.05 . 1 . . . . . . . . 4307 1 1200 . 1 1 119 119 ARG HD2 H 1 3.26 0.01 . 2 . . . . . . . . 4307 1 1201 . 1 1 120 120 VAL CA C 13 66.40 0.06 . 1 . . . . . . . . 4307 1 1202 . 1 1 120 120 VAL CB C 13 33.07 0.05 . 1 . . . . . . . . 4307 1 1203 . 1 1 120 120 VAL CG1 C 13 21.56 0.05 . 1 . . . . . . . . 4307 1 1204 . 1 1 120 120 VAL CG2 C 13 23.71 0.05 . 1 . . . . . . . . 4307 1 1205 . 1 1 120 120 VAL HA H 1 3.78 0.01 . 1 . . . . . . . . 4307 1 1206 . 1 1 120 120 VAL HB H 1 2.13 0.01 . 1 . . . . . . . . 4307 1 1207 . 1 1 120 120 VAL H H 1 8.42 0.01 . 1 . . . . . . . . 4307 1 1208 . 1 1 120 120 VAL N N 15 120.78 0.05 . 1 . . . . . . . . 4307 1 1209 . 1 1 120 120 VAL HG11 H 1 1.16 0.01 . 2 . . . . . . . . 4307 1 1210 . 1 1 120 120 VAL HG12 H 1 1.16 0.01 . 2 . . . . . . . . 4307 1 1211 . 1 1 120 120 VAL HG13 H 1 1.16 0.01 . 2 . . . . . . . . 4307 1 1212 . 1 1 120 120 VAL HG21 H 1 1.14 0.01 . 2 . . . . . . . . 4307 1 1213 . 1 1 120 120 VAL HG22 H 1 1.14 0.01 . 2 . . . . . . . . 4307 1 1214 . 1 1 120 120 VAL HG23 H 1 1.14 0.01 . 2 . . . . . . . . 4307 1 1215 . 1 1 121 121 VAL CA C 13 66.56 0.05 . 1 . . . . . . . . 4307 1 1216 . 1 1 121 121 VAL CB C 13 31.51 0.13 . 1 . . . . . . . . 4307 1 1217 . 1 1 121 121 VAL CG1 C 13 25.22 0.05 . 1 . . . . . . . . 4307 1 1218 . 1 1 121 121 VAL CG2 C 13 24.47 0.05 . 1 . . . . . . . . 4307 1 1219 . 1 1 121 121 VAL HA H 1 3.74 0.01 . 1 . . . . . . . . 4307 1 1220 . 1 1 121 121 VAL HB H 1 2.31 0.01 . 1 . . . . . . . . 4307 1 1221 . 1 1 121 121 VAL H H 1 9.30 0.01 . 1 . . . . . . . . 4307 1 1222 . 1 1 121 121 VAL N N 15 120.22 0.05 . 1 . . . . . . . . 4307 1 1223 . 1 1 121 121 VAL HG11 H 1 1.28 0.01 . 2 . . . . . . . . 4307 1 1224 . 1 1 121 121 VAL HG12 H 1 1.28 0.01 . 2 . . . . . . . . 4307 1 1225 . 1 1 121 121 VAL HG13 H 1 1.28 0.01 . 2 . . . . . . . . 4307 1 1226 . 1 1 121 121 VAL HG21 H 1 1.02 0.01 . 2 . . . . . . . . 4307 1 1227 . 1 1 121 121 VAL HG22 H 1 1.02 0.01 . 2 . . . . . . . . 4307 1 1228 . 1 1 121 121 VAL HG23 H 1 1.02 0.01 . 2 . . . . . . . . 4307 1 1229 . 1 1 122 122 GLU CA C 13 61.38 0.05 . 1 . . . . . . . . 4307 1 1230 . 1 1 122 122 GLU CB C 13 29.24 0.09 . 1 . . . . . . . . 4307 1 1231 . 1 1 122 122 GLU CG C 13 36.34 0.05 . 1 . . . . . . . . 4307 1 1232 . 1 1 122 122 GLU HA H 1 3.63 0.01 . 1 . . . . . . . . 4307 1 1233 . 1 1 122 122 GLU HB2 H 1 2.31 0.01 . 1 . . . . . . . . 4307 1 1234 . 1 1 122 122 GLU HB3 H 1 2.20 0.01 . 1 . . . . . . . . 4307 1 1235 . 1 1 122 122 GLU HG2 H 1 2.20 0.01 . 1 . . . . . . . . 4307 1 1236 . 1 1 122 122 GLU HG3 H 1 2.11 0.01 . 1 . . . . . . . . 4307 1 1237 . 1 1 122 122 GLU H H 1 8.07 0.01 . 1 . . . . . . . . 4307 1 1238 . 1 1 122 122 GLU N N 15 122.09 0.05 . 1 . . . . . . . . 4307 1 1239 . 1 1 123 123 GLN CA C 13 59.69 0.05 . 1 . . . . . . . . 4307 1 1240 . 1 1 123 123 GLN CB C 13 28.18 0.08 . 1 . . . . . . . . 4307 1 1241 . 1 1 123 123 GLN CG C 13 34.10 0.09 . 1 . . . . . . . . 4307 1 1242 . 1 1 123 123 GLN HA H 1 4.12 0.01 . 1 . . . . . . . . 4307 1 1243 . 1 1 123 123 GLN HB2 H 1 2.31 0.01 . 1 . . . . . . . . 4307 1 1244 . 1 1 123 123 GLN HB3 H 1 2.23 0.01 . 1 . . . . . . . . 4307 1 1245 . 1 1 123 123 GLN HG2 H 1 2.48 0.01 . 1 . . . . . . . . 4307 1 1246 . 1 1 123 123 GLN HG3 H 1 2.45 0.01 . 1 . . . . . . . . 4307 1 1247 . 1 1 123 123 GLN H H 1 7.46 0.01 . 1 . . . . . . . . 4307 1 1248 . 1 1 123 123 GLN HE21 H 1 7.39 0.01 . 1 . . . . . . . . 4307 1 1249 . 1 1 123 123 GLN HE22 H 1 6.81 0.01 . 1 . . . . . . . . 4307 1 1250 . 1 1 123 123 GLN N N 15 120.33 0.05 . 1 . . . . . . . . 4307 1 1251 . 1 1 123 123 GLN NE2 N 15 112.15 0.05 . 1 . . . . . . . . 4307 1 1252 . 1 1 124 124 MET CA C 13 60.44 0.05 . 1 . . . . . . . . 4307 1 1253 . 1 1 124 124 MET CB C 13 34.83 0.15 . 1 . . . . . . . . 4307 1 1254 . 1 1 124 124 MET CE C 13 17.87 0.05 . 1 . . . . . . . . 4307 1 1255 . 1 1 124 124 MET CG C 13 32.66 0.07 . 1 . . . . . . . . 4307 1 1256 . 1 1 124 124 MET HA H 1 4.16 0.01 . 1 . . . . . . . . 4307 1 1257 . 1 1 124 124 MET HG2 H 1 2.80 0.01 . 1 . . . . . . . . 4307 1 1258 . 1 1 124 124 MET HG3 H 1 2.57 0.01 . 1 . . . . . . . . 4307 1 1259 . 1 1 124 124 MET H H 1 8.29 0.01 . 1 . . . . . . . . 4307 1 1260 . 1 1 124 124 MET N N 15 120.58 0.05 . 1 . . . . . . . . 4307 1 1261 . 1 1 124 124 MET HB2 H 1 2.28 0.01 . 2 . . . . . . . . 4307 1 1262 . 1 1 124 124 MET HE1 H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 1263 . 1 1 124 124 MET HE2 H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 1264 . 1 1 124 124 MET HE3 H 1 2.22 0.01 . 1 . . . . . . . . 4307 1 1265 . 1 1 125 125 CYS CA C 13 60.30 0.07 . 1 . . . . . . . . 4307 1 1266 . 1 1 125 125 CYS CB C 13 42.55 0.12 . 1 . . . . . . . . 4307 1 1267 . 1 1 125 125 CYS HA H 1 4.38 0.01 . 1 . . . . . . . . 4307 1 1268 . 1 1 125 125 CYS HB2 H 1 3.45 0.01 . 1 . . . . . . . . 4307 1 1269 . 1 1 125 125 CYS HB3 H 1 2.90 0.01 . 1 . . . . . . . . 4307 1 1270 . 1 1 125 125 CYS H H 1 9.50 0.01 . 1 . . . . . . . . 4307 1 1271 . 1 1 125 125 CYS N N 15 118.29 0.05 . 1 . . . . . . . . 4307 1 1272 . 1 1 126 126 THR CA C 13 68.42 0.05 . 1 . . . . . . . . 4307 1 1273 . 1 1 126 126 THR CB C 13 68.52 0.07 . 1 . . . . . . . . 4307 1 1274 . 1 1 126 126 THR CG2 C 13 21.30 0.05 . 1 . . . . . . . . 4307 1 1275 . 1 1 126 126 THR HA H 1 3.82 0.01 . 1 . . . . . . . . 4307 1 1276 . 1 1 126 126 THR HB H 1 4.54 0.01 . 1 . . . . . . . . 4307 1 1277 . 1 1 126 126 THR H H 1 8.21 0.01 . 1 . . . . . . . . 4307 1 1278 . 1 1 126 126 THR N N 15 120.21 0.05 . 1 . . . . . . . . 4307 1 1279 . 1 1 126 126 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . 4307 1 1280 . 1 1 126 126 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . 4307 1 1281 . 1 1 126 126 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . 4307 1 1282 . 1 1 127 127 THR CA C 13 67.33 0.10 . 1 . . . . . . . . 4307 1 1283 . 1 1 127 127 THR CB C 13 68.75 0.11 . 1 . . . . . . . . 4307 1 1284 . 1 1 127 127 THR CG2 C 13 22.50 0.05 . 1 . . . . . . . . 4307 1 1285 . 1 1 127 127 THR HA H 1 3.96 0.01 . 1 . . . . . . . . 4307 1 1286 . 1 1 127 127 THR HB H 1 4.35 0.01 . 1 . . . . . . . . 4307 1 1287 . 1 1 127 127 THR H H 1 8.32 0.01 . 1 . . . . . . . . 4307 1 1288 . 1 1 127 127 THR N N 15 121.03 0.05 . 1 . . . . . . . . 4307 1 1289 . 1 1 127 127 THR HG21 H 1 1.27 0.01 . 1 . . . . . . . . 4307 1 1290 . 1 1 127 127 THR HG22 H 1 1.27 0.01 . 1 . . . . . . . . 4307 1 1291 . 1 1 127 127 THR HG23 H 1 1.27 0.01 . 1 . . . . . . . . 4307 1 1292 . 1 1 128 128 GLN CA C 13 59.07 0.06 . 1 . . . . . . . . 4307 1 1293 . 1 1 128 128 GLN CB C 13 28.22 0.05 . 1 . . . . . . . . 4307 1 1294 . 1 1 128 128 GLN HA H 1 3.70 0.01 . 1 . . . . . . . . 4307 1 1295 . 1 1 128 128 GLN HB2 H 1 2.33 0.01 . 1 . . . . . . . . 4307 1 1296 . 1 1 128 128 GLN HB3 H 1 2.08 0.01 . 1 . . . . . . . . 4307 1 1297 . 1 1 128 128 GLN HG2 H 1 1.71 0.01 . 1 . . . . . . . . 4307 1 1298 . 1 1 128 128 GLN HG3 H 1 1.68 0.01 . 1 . . . . . . . . 4307 1 1299 . 1 1 128 128 GLN H H 1 8.60 0.01 . 1 . . . . . . . . 4307 1 1300 . 1 1 128 128 GLN HE21 H 1 7.14 0.01 . 1 . . . . . . . . 4307 1 1301 . 1 1 128 128 GLN HE22 H 1 6.87 0.01 . 1 . . . . . . . . 4307 1 1302 . 1 1 128 128 GLN N N 15 122.49 0.05 . 1 . . . . . . . . 4307 1 1303 . 1 1 128 128 GLN NE2 N 15 114.06 0.07 . 1 . . . . . . . . 4307 1 1304 . 1 1 129 129 TYR CA C 13 62.49 0.06 . 1 . . . . . . . . 4307 1 1305 . 1 1 129 129 TYR CB C 13 37.47 0.05 . 1 . . . . . . . . 4307 1 1306 . 1 1 129 129 TYR HA H 1 2.96 0.01 . 1 . . . . . . . . 4307 1 1307 . 1 1 129 129 TYR HB2 H 1 3.05 0.01 . 1 . . . . . . . . 4307 1 1308 . 1 1 129 129 TYR HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4307 1 1309 . 1 1 129 129 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 4307 1 1310 . 1 1 129 129 TYR N N 15 119.57 0.05 . 1 . . . . . . . . 4307 1 1311 . 1 1 130 130 GLN CA C 13 59.39 0.10 . 1 . . . . . . . . 4307 1 1312 . 1 1 130 130 GLN CB C 13 27.97 0.10 . 1 . . . . . . . . 4307 1 1313 . 1 1 130 130 GLN CG C 13 34.04 0.07 . 1 . . . . . . . . 4307 1 1314 . 1 1 130 130 GLN HA H 1 3.74 0.01 . 1 . . . . . . . . 4307 1 1315 . 1 1 130 130 GLN HB2 H 1 2.33 0.01 . 1 . . . . . . . . 4307 1 1316 . 1 1 130 130 GLN HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4307 1 1317 . 1 1 130 130 GLN HG2 H 1 2.69 0.01 . 1 . . . . . . . . 4307 1 1318 . 1 1 130 130 GLN HG3 H 1 2.50 0.01 . 1 . . . . . . . . 4307 1 1319 . 1 1 130 130 GLN H H 1 7.98 0.01 . 1 . . . . . . . . 4307 1 1320 . 1 1 130 130 GLN HE21 H 1 7.42 0.01 . 1 . . . . . . . . 4307 1 1321 . 1 1 130 130 GLN HE22 H 1 6.83 0.01 . 1 . . . . . . . . 4307 1 1322 . 1 1 130 130 GLN N N 15 119.66 0.05 . 1 . . . . . . . . 4307 1 1323 . 1 1 130 130 GLN NE2 N 15 110.68 0.05 . 1 . . . . . . . . 4307 1 1324 . 1 1 131 131 LYS CA C 13 59.65 0.07 . 1 . . . . . . . . 4307 1 1325 . 1 1 131 131 LYS CB C 13 32.83 0.15 . 1 . . . . . . . . 4307 1 1326 . 1 1 131 131 LYS CD C 13 29.76 0.12 . 1 . . . . . . . . 4307 1 1327 . 1 1 131 131 LYS CE C 13 42.30 0.05 . 1 . . . . . . . . 4307 1 1328 . 1 1 131 131 LYS CG C 13 25.23 0.05 . 1 . . . . . . . . 4307 1 1329 . 1 1 131 131 LYS HA H 1 4.01 0.01 . 1 . . . . . . . . 4307 1 1330 . 1 1 131 131 LYS HG2 H 1 1.58 0.02 . 1 . . . . . . . . 4307 1 1331 . 1 1 131 131 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . 4307 1 1332 . 1 1 131 131 LYS H H 1 7.94 0.01 . 1 . . . . . . . . 4307 1 1333 . 1 1 131 131 LYS N N 15 119.17 0.05 . 1 . . . . . . . . 4307 1 1334 . 1 1 131 131 LYS HB2 H 1 1.88 0.01 . 2 . . . . . . . . 4307 1 1335 . 1 1 131 131 LYS HD2 H 1 1.62 0.01 . 2 . . . . . . . . 4307 1 1336 . 1 1 131 131 LYS HE2 H 1 2.94 0.01 . 2 . . . . . . . . 4307 1 1337 . 1 1 132 132 GLU CA C 13 58.23 0.14 . 1 . . . . . . . . 4307 1 1338 . 1 1 132 132 GLU CB C 13 30.08 0.07 . 1 . . . . . . . . 4307 1 1339 . 1 1 132 132 GLU CG C 13 36.71 0.05 . 1 . . . . . . . . 4307 1 1340 . 1 1 132 132 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 4307 1 1341 . 1 1 132 132 GLU HB2 H 1 2.20 0.01 . 1 . . . . . . . . 4307 1 1342 . 1 1 132 132 GLU HB3 H 1 1.62 0.01 . 1 . . . . . . . . 4307 1 1343 . 1 1 132 132 GLU HG2 H 1 2.41 0.01 . 1 . . . . . . . . 4307 1 1344 . 1 1 132 132 GLU HG3 H 1 2.18 0.01 . 1 . . . . . . . . 4307 1 1345 . 1 1 132 132 GLU H H 1 8.30 0.01 . 1 . . . . . . . . 4307 1 1346 . 1 1 132 132 GLU N N 15 117.91 0.05 . 1 . . . . . . . . 4307 1 1347 . 1 1 133 133 SER CA C 13 61.28 0.08 . 1 . . . . . . . . 4307 1 1348 . 1 1 133 133 SER CB C 13 63.04 0.07 . 1 . . . . . . . . 4307 1 1349 . 1 1 133 133 SER HA H 1 3.99 0.01 . 1 . . . . . . . . 4307 1 1350 . 1 1 133 133 SER HB2 H 1 3.59 0.01 . 1 . . . . . . . . 4307 1 1351 . 1 1 133 133 SER HB3 H 1 3.36 0.01 . 1 . . . . . . . . 4307 1 1352 . 1 1 133 133 SER H H 1 8.27 0.01 . 1 . . . . . . . . 4307 1 1353 . 1 1 133 133 SER N N 15 114.83 0.05 . 1 . . . . . . . . 4307 1 1354 . 1 1 134 134 GLN CA C 13 58.15 0.05 . 1 . . . . . . . . 4307 1 1355 . 1 1 134 134 GLN CB C 13 28.81 0.07 . 1 . . . . . . . . 4307 1 1356 . 1 1 134 134 GLN CG C 13 34.17 0.06 . 1 . . . . . . . . 4307 1 1357 . 1 1 134 134 GLN HA H 1 4.16 0.01 . 1 . . . . . . . . 4307 1 1358 . 1 1 134 134 GLN HG2 H 1 2.50 0.01 . 1 . . . . . . . . 4307 1 1359 . 1 1 134 134 GLN HG3 H 1 2.42 0.01 . 1 . . . . . . . . 4307 1 1360 . 1 1 134 134 GLN H H 1 7.62 0.01 . 1 . . . . . . . . 4307 1 1361 . 1 1 134 134 GLN HE21 H 1 7.58 0.01 . 1 . . . . . . . . 4307 1 1362 . 1 1 134 134 GLN HE22 H 1 6.81 0.01 . 1 . . . . . . . . 4307 1 1363 . 1 1 134 134 GLN N N 15 120.75 0.05 . 1 . . . . . . . . 4307 1 1364 . 1 1 134 134 GLN NE2 N 15 112.39 0.16 . 1 . . . . . . . . 4307 1 1365 . 1 1 134 134 GLN HB2 H 1 2.14 0.01 . 2 . . . . . . . . 4307 1 1366 . 1 1 135 135 ALA CA C 13 54.16 0.05 . 1 . . . . . . . . 4307 1 1367 . 1 1 135 135 ALA CB C 13 18.95 0.07 . 1 . . . . . . . . 4307 1 1368 . 1 1 135 135 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 4307 1 1369 . 1 1 135 135 ALA H H 1 7.63 0.01 . 1 . . . . . . . . 4307 1 1370 . 1 1 135 135 ALA N N 15 121.14 0.05 . 1 . . . . . . . . 4307 1 1371 . 1 1 135 135 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 1372 . 1 1 135 135 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 1373 . 1 1 135 135 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4307 1 1374 . 1 1 136 136 TYR CA C 13 59.82 0.07 . 1 . . . . . . . . 4307 1 1375 . 1 1 136 136 TYR CB C 13 39.09 0.08 . 1 . . . . . . . . 4307 1 1376 . 1 1 136 136 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 4307 1 1377 . 1 1 136 136 TYR HB2 H 1 2.97 0.01 . 1 . . . . . . . . 4307 1 1378 . 1 1 136 136 TYR HB3 H 1 2.87 0.01 . 1 . . . . . . . . 4307 1 1379 . 1 1 136 136 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 4307 1 1380 . 1 1 136 136 TYR N N 15 118.73 0.05 . 1 . . . . . . . . 4307 1 1381 . 1 1 137 137 TYR CA C 13 59.57 0.07 . 1 . . . . . . . . 4307 1 1382 . 1 1 137 137 TYR CB C 13 38.72 0.06 . 1 . . . . . . . . 4307 1 1383 . 1 1 137 137 TYR HA H 1 4.39 0.01 . 1 . . . . . . . . 4307 1 1384 . 1 1 137 137 TYR HB2 H 1 3.14 0.01 . 1 . . . . . . . . 4307 1 1385 . 1 1 137 137 TYR HB3 H 1 2.98 0.01 . 1 . . . . . . . . 4307 1 1386 . 1 1 137 137 TYR H H 1 8.01 0.01 . 1 . . . . . . . . 4307 1 1387 . 1 1 137 137 TYR N N 15 119.89 0.05 . 1 . . . . . . . . 4307 1 1388 . 1 1 137 137 TYR HD1 H 1 7.22 0.01 . 2 . . . . . . . . 4307 1 1389 . 1 1 137 137 TYR HE1 H 1 6.85 0.02 . 2 . . . . . . . . 4307 1 1390 . 1 1 138 138 ASP CA C 13 55.19 0.05 . 1 . . . . . . . . 4307 1 1391 . 1 1 138 138 ASP CB C 13 41.12 0.05 . 1 . . . . . . . . 4307 1 1392 . 1 1 138 138 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 4307 1 1393 . 1 1 138 138 ASP H H 1 8.17 0.01 . 1 . . . . . . . . 4307 1 1394 . 1 1 138 138 ASP N N 15 121.19 0.05 . 1 . . . . . . . . 4307 1 1395 . 1 1 138 138 ASP HB2 H 1 2.76 0.01 . 2 . . . . . . . . 4307 1 1396 . 1 1 139 139 GLY CA C 13 45.96 0.06 . 1 . . . . . . . . 4307 1 1397 . 1 1 139 139 GLY H H 1 7.87 0.01 . 1 . . . . . . . . 4307 1 1398 . 1 1 139 139 GLY N N 15 108.24 0.05 . 1 . . . . . . . . 4307 1 1399 . 1 1 139 139 GLY HA2 H 1 3.94 0.01 . 2 . . . . . . . . 4307 1 1400 . 1 1 140 140 ARG CA C 13 56.57 0.05 . 1 . . . . . . . . 4307 1 1401 . 1 1 140 140 ARG CB C 13 31.02 0.10 . 1 . . . . . . . . 4307 1 1402 . 1 1 140 140 ARG CD C 13 43.69 0.05 . 1 . . . . . . . . 4307 1 1403 . 1 1 140 140 ARG CG C 13 27.35 0.05 . 1 . . . . . . . . 4307 1 1404 . 1 1 140 140 ARG HA H 1 4.36 0.01 . 1 . . . . . . . . 4307 1 1405 . 1 1 140 140 ARG HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4307 1 1406 . 1 1 140 140 ARG HB3 H 1 1.77 0.01 . 1 . . . . . . . . 4307 1 1407 . 1 1 140 140 ARG H H 1 7.91 0.01 . 1 . . . . . . . . 4307 1 1408 . 1 1 140 140 ARG HE H 1 7.28 0.01 . 1 . . . . . . . . 4307 1 1409 . 1 1 140 140 ARG N N 15 120.18 0.05 . 1 . . . . . . . . 4307 1 1410 . 1 1 140 140 ARG NE N 15 85.02 0.05 . 1 . . . . . . . . 4307 1 1411 . 1 1 140 140 ARG HD2 H 1 3.13 0.01 . 2 . . . . . . . . 4307 1 1412 . 1 1 140 140 ARG HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4307 1 1413 . 1 1 141 141 ARG CA C 13 56.30 0.05 . 1 . . . . . . . . 4307 1 1414 . 1 1 141 141 ARG CB C 13 31.30 0.10 . 1 . . . . . . . . 4307 1 1415 . 1 1 141 141 ARG CD C 13 43.64 0.05 . 1 . . . . . . . . 4307 1 1416 . 1 1 141 141 ARG CG C 13 27.30 0.05 . 1 . . . . . . . . 4307 1 1417 . 1 1 141 141 ARG HA H 1 4.45 0.01 . 1 . . . . . . . . 4307 1 1418 . 1 1 141 141 ARG HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4307 1 1419 . 1 1 141 141 ARG HB3 H 1 1.79 0.01 . 1 . . . . . . . . 4307 1 1420 . 1 1 141 141 ARG H H 1 8.27 0.01 . 1 . . . . . . . . 4307 1 1421 . 1 1 141 141 ARG HE H 1 7.21 0.01 . 1 . . . . . . . . 4307 1 1422 . 1 1 141 141 ARG N N 15 122.57 0.05 . 1 . . . . . . . . 4307 1 1423 . 1 1 141 141 ARG NE N 15 85.05 0.05 . 1 . . . . . . . . 4307 1 1424 . 1 1 141 141 ARG HD2 H 1 3.19 0.01 . 2 . . . . . . . . 4307 1 1425 . 1 1 141 141 ARG HG2 H 1 1.66 0.01 . 2 . . . . . . . . 4307 1 1426 . 1 1 142 142 SER CA C 13 60.25 0.05 . 1 . . . . . . . . 4307 1 1427 . 1 1 142 142 SER CB C 13 65.19 0.05 . 1 . . . . . . . . 4307 1 1428 . 1 1 142 142 SER HA H 1 4.31 0.01 . 1 . . . . . . . . 4307 1 1429 . 1 1 142 142 SER H H 1 7.98 0.01 . 1 . . . . . . . . 4307 1 1430 . 1 1 142 142 SER N N 15 122.67 0.05 . 1 . . . . . . . . 4307 1 1431 . 1 1 142 142 SER HB2 H 1 3.89 0.01 . 2 . . . . . . . . 4307 1 stop_ save_