data_4129 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4129 _Entry.Title ; 1H and 15N Resonance Assignment of the Calcium-bound Form of the Nereis Diversicolor Sarcoplasmic Calcium(2+)-binding Protein. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-03-31 _Entry.Accession_date 1998-03-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; We report the proton and nitrogen-15 resonance assignments for the natural and recombinant Nereis diversicolor Sarcoplasmic Calcium-binding Protein (NSCP). It is a high-affinity calcium binding protein of 174 residues. ; _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 Constantin Craescu . T. . 4129 2 Benedicte Precheur . . . 4129 3 Annick 'van Riel' . . . 4129 4 Hiroshi Sakamoto . . . 4129 5 Yves Engelborghs . . . 4129 6 Jos Cox . A. . 4129 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 4129 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 179 4129 '1H chemical shifts' 1031 4129 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2008-07-10 1998-03-31 update BMRB 'updating non-standard residue' 4129 2 . . 2008-03-24 . update BMRB . 4129 1 . . 2000-04-03 1998-03-31 original author . 4129 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1Q80 'BMRB Entry Tracking System' 4129 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4129 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99079125 _Citation.DOI . _Citation.PubMed_ID 9862132 _Citation.Full_citation . _Citation.Title ; 1H and 15N Resonance Assignment of the Calcium-bound Form of the Nereis Diversicolor Sarcoplasmic Calcium(2+)-binding Protein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 12 _Citation.Journal_issue 4 _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 565 _Citation.Page_last 566 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Constantin Craescu . T. . 4129 1 2 Benedicte Precheur . . . 4129 1 3 Annick 'van Riel' . . . 4129 1 4 Hiroshi Sakamoto . . . 4129 1 5 Yves Engelborghs . . . 4129 1 6 Jos Cox . A. . 4129 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calcium-bound form' 4129 1 'NMR, nuclear magnetic resonance' 4129 1 'NSCP, Nereis sarcoplasmic calcium-binding protein' 4129 1 protein 4129 1 'resonance assignment' 4129 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NSCP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NSCP _Assembly.Entry_ID 4129 _Assembly.ID 1 _Assembly.Name 'Nereis diversicolor sarcoplasmic calcium-binding 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 'not present' _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 4129 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 NSCP 2 $NSCP . . . native . . . . . 4129 1 2 'NSCP acetylated' 1 $NSCP_acetylated . . . native . . . . . 4129 1 3 Ca 3 $CA . . . native . . . . . 4129 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 . PDB 2SCP . 'A Chain A, Sarcoplasmic Calcium-Binding Protein' . . . . 4129 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Nereis diversicolor sarcoplasmic calcium-binding protein' system 4129 1 NSCP abbreviation 4129 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Calcium binding protein' 4129 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NSCP_acetylated _Entity.Sf_category entity _Entity.Sf_framecode NSCP_acetylated _Entity.Entry_ID 4129 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'calcium-binding 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 ; XDLWVQKMKTYFNRIDFDKD GAITRMDFESMAERFAKESE MKAEHAKVLMDSLTGVWDNF LTAVAGGKGIDETTFINSMK EMVKNPEAKSVVEGPLPLFF RAVDTNEDNNISRDEYGIFF GMLGLDKTMAPASFDAIDTN NDGLLSLEEFVIAGSDFFMN DGDSTNKVFWGPLV ; _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 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1Q80 . "Solution Structure And Dynamics Of Nereis Sarcoplasmic Calcium Binding Protein" . . . . . 99.43 174 100.00 100.00 1.72e-120 . . . . 4129 1 2 no PDB 2SCP . "Structure Of A Sarcoplasmic Calcium-Binding Protein From Nereis Diversicolor Refined At 2.0 Angstroms Resolution" . . . . . 99.43 174 100.00 100.00 1.72e-120 . . . . 4129 1 3 no SP P04571 . "RecName: Full=Sarcoplasmic calcium-binding protein; Short=SCP" . . . . . 99.43 174 100.00 100.00 1.72e-120 . . . . 4129 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'calcium-binding protein' common 4129 1 'Nereis diversicolor sarcoplasmic calcium-binding protein' variant 4129 1 NSCP abbreviation 4129 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SAC . 4129 1 2 2 ASP . 4129 1 3 3 LEU . 4129 1 4 4 TRP . 4129 1 5 5 VAL . 4129 1 6 6 GLN . 4129 1 7 7 LYS . 4129 1 8 8 MET . 4129 1 9 9 LYS . 4129 1 10 10 THR . 4129 1 11 11 TYR . 4129 1 12 12 PHE . 4129 1 13 13 ASN . 4129 1 14 14 ARG . 4129 1 15 15 ILE . 4129 1 16 16 ASP . 4129 1 17 17 PHE . 4129 1 18 18 ASP . 4129 1 19 19 LYS . 4129 1 20 20 ASP . 4129 1 21 21 GLY . 4129 1 22 22 ALA . 4129 1 23 23 ILE . 4129 1 24 24 THR . 4129 1 25 25 ARG . 4129 1 26 26 MET . 4129 1 27 27 ASP . 4129 1 28 28 PHE . 4129 1 29 29 GLU . 4129 1 30 30 SER . 4129 1 31 31 MET . 4129 1 32 32 ALA . 4129 1 33 33 GLU . 4129 1 34 34 ARG . 4129 1 35 35 PHE . 4129 1 36 36 ALA . 4129 1 37 37 LYS . 4129 1 38 38 GLU . 4129 1 39 39 SER . 4129 1 40 40 GLU . 4129 1 41 41 MET . 4129 1 42 42 LYS . 4129 1 43 43 ALA . 4129 1 44 44 GLU . 4129 1 45 45 HIS . 4129 1 46 46 ALA . 4129 1 47 47 LYS . 4129 1 48 48 VAL . 4129 1 49 49 LEU . 4129 1 50 50 MET . 4129 1 51 51 ASP . 4129 1 52 52 SER . 4129 1 53 53 LEU . 4129 1 54 54 THR . 4129 1 55 55 GLY . 4129 1 56 56 VAL . 4129 1 57 57 TRP . 4129 1 58 58 ASP . 4129 1 59 59 ASN . 4129 1 60 60 PHE . 4129 1 61 61 LEU . 4129 1 62 62 THR . 4129 1 63 63 ALA . 4129 1 64 64 VAL . 4129 1 65 65 ALA . 4129 1 66 66 GLY . 4129 1 67 67 GLY . 4129 1 68 68 LYS . 4129 1 69 69 GLY . 4129 1 70 70 ILE . 4129 1 71 71 ASP . 4129 1 72 72 GLU . 4129 1 73 73 THR . 4129 1 74 74 THR . 4129 1 75 75 PHE . 4129 1 76 76 ILE . 4129 1 77 77 ASN . 4129 1 78 78 SER . 4129 1 79 79 MET . 4129 1 80 80 LYS . 4129 1 81 81 GLU . 4129 1 82 82 MET . 4129 1 83 83 VAL . 4129 1 84 84 LYS . 4129 1 85 85 ASN . 4129 1 86 86 PRO . 4129 1 87 87 GLU . 4129 1 88 88 ALA . 4129 1 89 89 LYS . 4129 1 90 90 SER . 4129 1 91 91 VAL . 4129 1 92 92 VAL . 4129 1 93 93 GLU . 4129 1 94 94 GLY . 4129 1 95 95 PRO . 4129 1 96 96 LEU . 4129 1 97 97 PRO . 4129 1 98 98 LEU . 4129 1 99 99 PHE . 4129 1 100 100 PHE . 4129 1 101 101 ARG . 4129 1 102 102 ALA . 4129 1 103 103 VAL . 4129 1 104 104 ASP . 4129 1 105 105 THR . 4129 1 106 106 ASN . 4129 1 107 107 GLU . 4129 1 108 108 ASP . 4129 1 109 109 ASN . 4129 1 110 110 ASN . 4129 1 111 111 ILE . 4129 1 112 112 SER . 4129 1 113 113 ARG . 4129 1 114 114 ASP . 4129 1 115 115 GLU . 4129 1 116 116 TYR . 4129 1 117 117 GLY . 4129 1 118 118 ILE . 4129 1 119 119 PHE . 4129 1 120 120 PHE . 4129 1 121 121 GLY . 4129 1 122 122 MET . 4129 1 123 123 LEU . 4129 1 124 124 GLY . 4129 1 125 125 LEU . 4129 1 126 126 ASP . 4129 1 127 127 LYS . 4129 1 128 128 THR . 4129 1 129 129 MET . 4129 1 130 130 ALA . 4129 1 131 131 PRO . 4129 1 132 132 ALA . 4129 1 133 133 SER . 4129 1 134 134 PHE . 4129 1 135 135 ASP . 4129 1 136 136 ALA . 4129 1 137 137 ILE . 4129 1 138 138 ASP . 4129 1 139 139 THR . 4129 1 140 140 ASN . 4129 1 141 141 ASN . 4129 1 142 142 ASP . 4129 1 143 143 GLY . 4129 1 144 144 LEU . 4129 1 145 145 LEU . 4129 1 146 146 SER . 4129 1 147 147 LEU . 4129 1 148 148 GLU . 4129 1 149 149 GLU . 4129 1 150 150 PHE . 4129 1 151 151 VAL . 4129 1 152 152 ILE . 4129 1 153 153 ALA . 4129 1 154 154 GLY . 4129 1 155 155 SER . 4129 1 156 156 ASP . 4129 1 157 157 PHE . 4129 1 158 158 PHE . 4129 1 159 159 MET . 4129 1 160 160 ASN . 4129 1 161 161 ASP . 4129 1 162 162 GLY . 4129 1 163 163 ASP . 4129 1 164 164 SER . 4129 1 165 165 THR . 4129 1 166 166 ASN . 4129 1 167 167 LYS . 4129 1 168 168 VAL . 4129 1 169 169 PHE . 4129 1 170 170 TRP . 4129 1 171 171 GLY . 4129 1 172 172 PRO . 4129 1 173 173 LEU . 4129 1 174 174 VAL . 4129 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 . SAC 1 1 4129 1 . ASP 2 2 4129 1 . LEU 3 3 4129 1 . TRP 4 4 4129 1 . VAL 5 5 4129 1 . GLN 6 6 4129 1 . LYS 7 7 4129 1 . MET 8 8 4129 1 . LYS 9 9 4129 1 . THR 10 10 4129 1 . TYR 11 11 4129 1 . PHE 12 12 4129 1 . ASN 13 13 4129 1 . ARG 14 14 4129 1 . ILE 15 15 4129 1 . ASP 16 16 4129 1 . PHE 17 17 4129 1 . ASP 18 18 4129 1 . LYS 19 19 4129 1 . ASP 20 20 4129 1 . GLY 21 21 4129 1 . ALA 22 22 4129 1 . ILE 23 23 4129 1 . THR 24 24 4129 1 . ARG 25 25 4129 1 . MET 26 26 4129 1 . ASP 27 27 4129 1 . PHE 28 28 4129 1 . GLU 29 29 4129 1 . SER 30 30 4129 1 . MET 31 31 4129 1 . ALA 32 32 4129 1 . GLU 33 33 4129 1 . ARG 34 34 4129 1 . PHE 35 35 4129 1 . ALA 36 36 4129 1 . LYS 37 37 4129 1 . GLU 38 38 4129 1 . SER 39 39 4129 1 . GLU 40 40 4129 1 . MET 41 41 4129 1 . LYS 42 42 4129 1 . ALA 43 43 4129 1 . GLU 44 44 4129 1 . HIS 45 45 4129 1 . ALA 46 46 4129 1 . LYS 47 47 4129 1 . VAL 48 48 4129 1 . LEU 49 49 4129 1 . MET 50 50 4129 1 . ASP 51 51 4129 1 . SER 52 52 4129 1 . LEU 53 53 4129 1 . THR 54 54 4129 1 . GLY 55 55 4129 1 . VAL 56 56 4129 1 . TRP 57 57 4129 1 . ASP 58 58 4129 1 . ASN 59 59 4129 1 . PHE 60 60 4129 1 . LEU 61 61 4129 1 . THR 62 62 4129 1 . ALA 63 63 4129 1 . VAL 64 64 4129 1 . ALA 65 65 4129 1 . GLY 66 66 4129 1 . GLY 67 67 4129 1 . LYS 68 68 4129 1 . GLY 69 69 4129 1 . ILE 70 70 4129 1 . ASP 71 71 4129 1 . GLU 72 72 4129 1 . THR 73 73 4129 1 . THR 74 74 4129 1 . PHE 75 75 4129 1 . ILE 76 76 4129 1 . ASN 77 77 4129 1 . SER 78 78 4129 1 . MET 79 79 4129 1 . LYS 80 80 4129 1 . GLU 81 81 4129 1 . MET 82 82 4129 1 . VAL 83 83 4129 1 . LYS 84 84 4129 1 . ASN 85 85 4129 1 . PRO 86 86 4129 1 . GLU 87 87 4129 1 . ALA 88 88 4129 1 . LYS 89 89 4129 1 . SER 90 90 4129 1 . VAL 91 91 4129 1 . VAL 92 92 4129 1 . GLU 93 93 4129 1 . GLY 94 94 4129 1 . PRO 95 95 4129 1 . LEU 96 96 4129 1 . PRO 97 97 4129 1 . LEU 98 98 4129 1 . PHE 99 99 4129 1 . PHE 100 100 4129 1 . ARG 101 101 4129 1 . ALA 102 102 4129 1 . VAL 103 103 4129 1 . ASP 104 104 4129 1 . THR 105 105 4129 1 . ASN 106 106 4129 1 . GLU 107 107 4129 1 . ASP 108 108 4129 1 . ASN 109 109 4129 1 . ASN 110 110 4129 1 . ILE 111 111 4129 1 . SER 112 112 4129 1 . ARG 113 113 4129 1 . ASP 114 114 4129 1 . GLU 115 115 4129 1 . TYR 116 116 4129 1 . GLY 117 117 4129 1 . ILE 118 118 4129 1 . PHE 119 119 4129 1 . PHE 120 120 4129 1 . GLY 121 121 4129 1 . MET 122 122 4129 1 . LEU 123 123 4129 1 . GLY 124 124 4129 1 . LEU 125 125 4129 1 . ASP 126 126 4129 1 . LYS 127 127 4129 1 . THR 128 128 4129 1 . MET 129 129 4129 1 . ALA 130 130 4129 1 . PRO 131 131 4129 1 . ALA 132 132 4129 1 . SER 133 133 4129 1 . PHE 134 134 4129 1 . ASP 135 135 4129 1 . ALA 136 136 4129 1 . ILE 137 137 4129 1 . ASP 138 138 4129 1 . THR 139 139 4129 1 . ASN 140 140 4129 1 . ASN 141 141 4129 1 . ASP 142 142 4129 1 . GLY 143 143 4129 1 . LEU 144 144 4129 1 . LEU 145 145 4129 1 . SER 146 146 4129 1 . LEU 147 147 4129 1 . GLU 148 148 4129 1 . GLU 149 149 4129 1 . PHE 150 150 4129 1 . VAL 151 151 4129 1 . ILE 152 152 4129 1 . ALA 153 153 4129 1 . GLY 154 154 4129 1 . SER 155 155 4129 1 . ASP 156 156 4129 1 . PHE 157 157 4129 1 . PHE 158 158 4129 1 . MET 159 159 4129 1 . ASN 160 160 4129 1 . ASP 161 161 4129 1 . GLY 162 162 4129 1 . ASP 163 163 4129 1 . SER 164 164 4129 1 . THR 165 165 4129 1 . ASN 166 166 4129 1 . LYS 167 167 4129 1 . VAL 168 168 4129 1 . PHE 169 169 4129 1 . TRP 170 170 4129 1 . GLY 171 171 4129 1 . PRO 172 172 4129 1 . LEU 173 173 4129 1 . VAL 174 174 4129 1 stop_ save_ save_NSCP _Entity.Sf_category entity _Entity.Sf_framecode NSCP _Entity.Entry_ID 4129 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'calcium-binding 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 ; SDLWVQKMKTYFNRIDFDKD GAITRMDFESMAERFAKESE MKAEHAKVLMDSLTGVWDNF LTAVAGGKGIDETTFINSMK EMVKNPEAKSVVEGPLPLFF RAVDTNEDNNISRDEYGIFF GMLGLDKTMAPASFDAIDTN NDGLLSLEEFVIAGSDFFMN DGDSTNKVFWGPLV ; _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 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 2007-10-08 _Entity.DB_query_revised_last_date 2007-05-31 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 . . PDB 2SCP . 'A Chain A, Sarcoplasmic Calcium-Binding Protein' . . . . . 100.00 174 100 100 2e-96 . . . . 4129 2 . . SWISS-PROT P04571 . 'SCP_NERDI Sarcoplasmic calcium-binding protein(SCP)' . . . . . 100.00 174 100 100 2e-96 . . . . 4129 2 . . BMRB 4129 . 'calcium-binding protein' . . . . . 100.00 174 100 100 5e-96 . . . . 4129 2 . . PDB 1Q80 . 'A Chain A, Solution Structure And Dynamics OfNereis Sarcoplasmic Calcium Binding Protein' . . . . . 100.00 174 100 100 2e-96 . . . . 4129 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'calcium-binding protein' common 4129 2 'Nereis diversicolor sarcoplasmic calcium-binding protein' variant 4129 2 NSCP abbreviation 4129 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 4129 2 2 2 ASP . 4129 2 3 3 LEU . 4129 2 4 4 TRP . 4129 2 5 5 VAL . 4129 2 6 6 GLN . 4129 2 7 7 LYS . 4129 2 8 8 MET . 4129 2 9 9 LYS . 4129 2 10 10 THR . 4129 2 11 11 TYR . 4129 2 12 12 PHE . 4129 2 13 13 ASN . 4129 2 14 14 ARG . 4129 2 15 15 ILE . 4129 2 16 16 ASP . 4129 2 17 17 PHE . 4129 2 18 18 ASP . 4129 2 19 19 LYS . 4129 2 20 20 ASP . 4129 2 21 21 GLY . 4129 2 22 22 ALA . 4129 2 23 23 ILE . 4129 2 24 24 THR . 4129 2 25 25 ARG . 4129 2 26 26 MET . 4129 2 27 27 ASP . 4129 2 28 28 PHE . 4129 2 29 29 GLU . 4129 2 30 30 SER . 4129 2 31 31 MET . 4129 2 32 32 ALA . 4129 2 33 33 GLU . 4129 2 34 34 ARG . 4129 2 35 35 PHE . 4129 2 36 36 ALA . 4129 2 37 37 LYS . 4129 2 38 38 GLU . 4129 2 39 39 SER . 4129 2 40 40 GLU . 4129 2 41 41 MET . 4129 2 42 42 LYS . 4129 2 43 43 ALA . 4129 2 44 44 GLU . 4129 2 45 45 HIS . 4129 2 46 46 ALA . 4129 2 47 47 LYS . 4129 2 48 48 VAL . 4129 2 49 49 LEU . 4129 2 50 50 MET . 4129 2 51 51 ASP . 4129 2 52 52 SER . 4129 2 53 53 LEU . 4129 2 54 54 THR . 4129 2 55 55 GLY . 4129 2 56 56 VAL . 4129 2 57 57 TRP . 4129 2 58 58 ASP . 4129 2 59 59 ASN . 4129 2 60 60 PHE . 4129 2 61 61 LEU . 4129 2 62 62 THR . 4129 2 63 63 ALA . 4129 2 64 64 VAL . 4129 2 65 65 ALA . 4129 2 66 66 GLY . 4129 2 67 67 GLY . 4129 2 68 68 LYS . 4129 2 69 69 GLY . 4129 2 70 70 ILE . 4129 2 71 71 ASP . 4129 2 72 72 GLU . 4129 2 73 73 THR . 4129 2 74 74 THR . 4129 2 75 75 PHE . 4129 2 76 76 ILE . 4129 2 77 77 ASN . 4129 2 78 78 SER . 4129 2 79 79 MET . 4129 2 80 80 LYS . 4129 2 81 81 GLU . 4129 2 82 82 MET . 4129 2 83 83 VAL . 4129 2 84 84 LYS . 4129 2 85 85 ASN . 4129 2 86 86 PRO . 4129 2 87 87 GLU . 4129 2 88 88 ALA . 4129 2 89 89 LYS . 4129 2 90 90 SER . 4129 2 91 91 VAL . 4129 2 92 92 VAL . 4129 2 93 93 GLU . 4129 2 94 94 GLY . 4129 2 95 95 PRO . 4129 2 96 96 LEU . 4129 2 97 97 PRO . 4129 2 98 98 LEU . 4129 2 99 99 PHE . 4129 2 100 100 PHE . 4129 2 101 101 ARG . 4129 2 102 102 ALA . 4129 2 103 103 VAL . 4129 2 104 104 ASP . 4129 2 105 105 THR . 4129 2 106 106 ASN . 4129 2 107 107 GLU . 4129 2 108 108 ASP . 4129 2 109 109 ASN . 4129 2 110 110 ASN . 4129 2 111 111 ILE . 4129 2 112 112 SER . 4129 2 113 113 ARG . 4129 2 114 114 ASP . 4129 2 115 115 GLU . 4129 2 116 116 TYR . 4129 2 117 117 GLY . 4129 2 118 118 ILE . 4129 2 119 119 PHE . 4129 2 120 120 PHE . 4129 2 121 121 GLY . 4129 2 122 122 MET . 4129 2 123 123 LEU . 4129 2 124 124 GLY . 4129 2 125 125 LEU . 4129 2 126 126 ASP . 4129 2 127 127 LYS . 4129 2 128 128 THR . 4129 2 129 129 MET . 4129 2 130 130 ALA . 4129 2 131 131 PRO . 4129 2 132 132 ALA . 4129 2 133 133 SER . 4129 2 134 134 PHE . 4129 2 135 135 ASP . 4129 2 136 136 ALA . 4129 2 137 137 ILE . 4129 2 138 138 ASP . 4129 2 139 139 THR . 4129 2 140 140 ASN . 4129 2 141 141 ASN . 4129 2 142 142 ASP . 4129 2 143 143 GLY . 4129 2 144 144 LEU . 4129 2 145 145 LEU . 4129 2 146 146 SER . 4129 2 147 147 LEU . 4129 2 148 148 GLU . 4129 2 149 149 GLU . 4129 2 150 150 PHE . 4129 2 151 151 VAL . 4129 2 152 152 ILE . 4129 2 153 153 ALA . 4129 2 154 154 GLY . 4129 2 155 155 SER . 4129 2 156 156 ASP . 4129 2 157 157 PHE . 4129 2 158 158 PHE . 4129 2 159 159 MET . 4129 2 160 160 ASN . 4129 2 161 161 ASP . 4129 2 162 162 GLY . 4129 2 163 163 ASP . 4129 2 164 164 SER . 4129 2 165 165 THR . 4129 2 166 166 ASN . 4129 2 167 167 LYS . 4129 2 168 168 VAL . 4129 2 169 169 PHE . 4129 2 170 170 TRP . 4129 2 171 171 GLY . 4129 2 172 172 PRO . 4129 2 173 173 LEU . 4129 2 174 174 VAL . 4129 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 4129 2 . ASP 2 2 4129 2 . LEU 3 3 4129 2 . TRP 4 4 4129 2 . VAL 5 5 4129 2 . GLN 6 6 4129 2 . LYS 7 7 4129 2 . MET 8 8 4129 2 . LYS 9 9 4129 2 . THR 10 10 4129 2 . TYR 11 11 4129 2 . PHE 12 12 4129 2 . ASN 13 13 4129 2 . ARG 14 14 4129 2 . ILE 15 15 4129 2 . ASP 16 16 4129 2 . PHE 17 17 4129 2 . ASP 18 18 4129 2 . LYS 19 19 4129 2 . ASP 20 20 4129 2 . GLY 21 21 4129 2 . ALA 22 22 4129 2 . ILE 23 23 4129 2 . THR 24 24 4129 2 . ARG 25 25 4129 2 . MET 26 26 4129 2 . ASP 27 27 4129 2 . PHE 28 28 4129 2 . GLU 29 29 4129 2 . SER 30 30 4129 2 . MET 31 31 4129 2 . ALA 32 32 4129 2 . GLU 33 33 4129 2 . ARG 34 34 4129 2 . PHE 35 35 4129 2 . ALA 36 36 4129 2 . LYS 37 37 4129 2 . GLU 38 38 4129 2 . SER 39 39 4129 2 . GLU 40 40 4129 2 . MET 41 41 4129 2 . LYS 42 42 4129 2 . ALA 43 43 4129 2 . GLU 44 44 4129 2 . HIS 45 45 4129 2 . ALA 46 46 4129 2 . LYS 47 47 4129 2 . VAL 48 48 4129 2 . LEU 49 49 4129 2 . MET 50 50 4129 2 . ASP 51 51 4129 2 . SER 52 52 4129 2 . LEU 53 53 4129 2 . THR 54 54 4129 2 . GLY 55 55 4129 2 . VAL 56 56 4129 2 . TRP 57 57 4129 2 . ASP 58 58 4129 2 . ASN 59 59 4129 2 . PHE 60 60 4129 2 . LEU 61 61 4129 2 . THR 62 62 4129 2 . ALA 63 63 4129 2 . VAL 64 64 4129 2 . ALA 65 65 4129 2 . GLY 66 66 4129 2 . GLY 67 67 4129 2 . LYS 68 68 4129 2 . GLY 69 69 4129 2 . ILE 70 70 4129 2 . ASP 71 71 4129 2 . GLU 72 72 4129 2 . THR 73 73 4129 2 . THR 74 74 4129 2 . PHE 75 75 4129 2 . ILE 76 76 4129 2 . ASN 77 77 4129 2 . SER 78 78 4129 2 . MET 79 79 4129 2 . LYS 80 80 4129 2 . GLU 81 81 4129 2 . MET 82 82 4129 2 . VAL 83 83 4129 2 . LYS 84 84 4129 2 . ASN 85 85 4129 2 . PRO 86 86 4129 2 . GLU 87 87 4129 2 . ALA 88 88 4129 2 . LYS 89 89 4129 2 . SER 90 90 4129 2 . VAL 91 91 4129 2 . VAL 92 92 4129 2 . GLU 93 93 4129 2 . GLY 94 94 4129 2 . PRO 95 95 4129 2 . LEU 96 96 4129 2 . PRO 97 97 4129 2 . LEU 98 98 4129 2 . PHE 99 99 4129 2 . PHE 100 100 4129 2 . ARG 101 101 4129 2 . ALA 102 102 4129 2 . VAL 103 103 4129 2 . ASP 104 104 4129 2 . THR 105 105 4129 2 . ASN 106 106 4129 2 . GLU 107 107 4129 2 . ASP 108 108 4129 2 . ASN 109 109 4129 2 . ASN 110 110 4129 2 . ILE 111 111 4129 2 . SER 112 112 4129 2 . ARG 113 113 4129 2 . ASP 114 114 4129 2 . GLU 115 115 4129 2 . TYR 116 116 4129 2 . GLY 117 117 4129 2 . ILE 118 118 4129 2 . PHE 119 119 4129 2 . PHE 120 120 4129 2 . GLY 121 121 4129 2 . MET 122 122 4129 2 . LEU 123 123 4129 2 . GLY 124 124 4129 2 . LEU 125 125 4129 2 . ASP 126 126 4129 2 . LYS 127 127 4129 2 . THR 128 128 4129 2 . MET 129 129 4129 2 . ALA 130 130 4129 2 . PRO 131 131 4129 2 . ALA 132 132 4129 2 . SER 133 133 4129 2 . PHE 134 134 4129 2 . ASP 135 135 4129 2 . ALA 136 136 4129 2 . ILE 137 137 4129 2 . ASP 138 138 4129 2 . THR 139 139 4129 2 . ASN 140 140 4129 2 . ASN 141 141 4129 2 . ASP 142 142 4129 2 . GLY 143 143 4129 2 . LEU 144 144 4129 2 . LEU 145 145 4129 2 . SER 146 146 4129 2 . LEU 147 147 4129 2 . GLU 148 148 4129 2 . GLU 149 149 4129 2 . PHE 150 150 4129 2 . VAL 151 151 4129 2 . ILE 152 152 4129 2 . ALA 153 153 4129 2 . GLY 154 154 4129 2 . SER 155 155 4129 2 . ASP 156 156 4129 2 . PHE 157 157 4129 2 . PHE 158 158 4129 2 . MET 159 159 4129 2 . ASN 160 160 4129 2 . ASP 161 161 4129 2 . GLY 162 162 4129 2 . ASP 163 163 4129 2 . SER 164 164 4129 2 . THR 165 165 4129 2 . ASN 166 166 4129 2 . LYS 167 167 4129 2 . VAL 168 168 4129 2 . PHE 169 169 4129 2 . TRP 170 170 4129 2 . GLY 171 171 4129 2 . PRO 172 172 4129 2 . LEU 173 173 4129 2 . VAL 174 174 4129 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4129 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 4129 3 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 4129 _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 2 $NSCP . 6352 organism . 'Neanthes diversicolor' sandworm . . Eukaryota Metazoa Neanthes diversicolor . . . . . . . . . . . . . . . . . . . . . 4129 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 4129 _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 2 $NSCP . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)/pDIA17/pHSP234 . . . . . . . . . . . . . . . pET22b . . . . . . 4129 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SAC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAC _Chem_comp.Entry_ID 4129 _Chem_comp.ID SAC _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-SERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SAC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SAC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:12:29 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC(CO)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4129 SAC CC(=O)N[C@@H](CO)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4129 SAC CC(=O)N[C@@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 4129 SAC CC(=O)N[CH](CO)C(O)=O SMILES CACTVS 3.341 4129 SAC InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 InChI InChI 1.03 4129 SAC JJIHLJJYMXLCOY-BYPYZUCNSA-N InChIKey InChI 1.03 4129 SAC O=C(O)C(NC(=O)C)CO SMILES ACDLabs 10.04 4129 SAC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-acetamido-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4129 SAC N-acetyl-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 4129 SAC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1A . C1A . . C . . N 0 . . . . no no . . . . 28.800 . -20.442 . 52.184 . 0.209 0.164 2.017 1 . 4129 SAC C2A . C2A . . C . . N 0 . . . . no no . . . . 27.582 . -20.920 . 52.921 . 0.302 -0.529 3.351 2 . 4129 SAC OAC . OAC . . O . . N 0 . . . . no no . . . . 29.486 . -19.404 . 52.332 . -0.139 1.324 1.960 3 . 4129 SAC N . N . . N . . N 0 . . . . no no . . . . 29.134 . -21.312 . 51.223 . 0.515 -0.504 0.887 4 . 4129 SAC CA . CA . . C . . S 0 . . . . no no . . . . 28.095 . -22.115 . 50.607 . 0.425 0.170 -0.409 5 . 4129 SAC C . C . . C . . N 0 . . . . no no . . . . 28.033 . -23.481 . 51.295 . -0.959 -0.012 -0.975 6 . 4129 SAC O . O . . O . . N 0 . . . . no no . . . . 28.600 . -23.731 . 52.381 . -1.434 0.834 -1.694 7 . 4129 SAC OXT . OXT . . O . . N 0 . . . . no yes . . . . 27.550 . -24.489 . 50.589 . -1.665 -1.115 -0.681 8 . 4129 SAC CB . CB . . C . . N 0 . . . . no no . . . . 28.387 . -22.131 . 49.125 . 1.452 -0.432 -1.370 9 . 4129 SAC OG . OG . . O . . N 0 . . . . no no . . . . 27.634 . -21.367 . 48.257 . 1.364 0.225 -2.635 10 . 4129 SAC H2A1 . H2A1 . . H . . N 0 . . . . no no . . . . 26.971 . -21.843 . 52.789 . 0.019 0.164 4.142 11 . 4129 SAC H2A2 . H2A2 . . H . . N 0 . . . . no no . . . . 27.880 . -20.924 . 53.995 . -0.370 -1.387 3.363 12 . 4129 SAC H2A3 . H2A3 . . H . . N 0 . . . . no no . . . . 26.852 . -20.080 . 52.843 . 1.325 -0.868 3.515 13 . 4129 SAC H . H . . H . . N 0 . . . . no no . . . . 30.122 . -21.360 . 50.974 . 0.794 -1.432 0.933 14 . 4129 SAC HA . HA . . H . . N 0 . . . . no no . . . . 27.067 . -21.701 . 50.733 . 0.628 1.233 -0.281 15 . 4129 SAC HXT . HXT . . H . . N 0 . . . . no yes . . . . 27.511 . -25.336 . 51.016 . -2.553 -1.232 -1.044 16 . 4129 SAC HB2 . HB2 . . H . . N 0 . . . . no no . . . . 29.461 . -21.872 . 48.977 . 2.453 -0.300 -0.960 17 . 4129 SAC HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.359 . -23.189 . 48.774 . 1.249 -1.495 -1.498 18 . 4129 SAC HG . HG . . H . . N 0 . . . . no no . . . . 27.817 . -21.377 . 47.325 . 2.026 -0.183 -3.209 19 . 4129 SAC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1A C2A no N 1 . 4129 SAC 2 . DOUB C1A OAC no N 2 . 4129 SAC 3 . SING C1A N no N 3 . 4129 SAC 4 . SING C2A H2A1 no N 4 . 4129 SAC 5 . SING C2A H2A2 no N 5 . 4129 SAC 6 . SING C2A H2A3 no N 6 . 4129 SAC 7 . SING N CA no N 7 . 4129 SAC 8 . SING N H no N 8 . 4129 SAC 9 . SING CA C no N 9 . 4129 SAC 10 . SING CA CB no N 10 . 4129 SAC 11 . SING CA HA no N 11 . 4129 SAC 12 . DOUB C O no N 12 . 4129 SAC 13 . SING C OXT no N 13 . 4129 SAC 14 . SING OXT HXT no N 14 . 4129 SAC 15 . SING CB OG no N 15 . 4129 SAC 16 . SING CB HB2 no N 16 . 4129 SAC 17 . SING CB HB3 no N 17 . 4129 SAC 18 . SING OG HG no N 18 . 4129 SAC stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4129 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 15:31:50 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4129 CA [Ca++] SMILES CACTVS 3.341 4129 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4129 CA [Ca+2] SMILES ACDLabs 10.04 4129 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4129 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4129 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4129 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4129 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4129 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4129 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4129 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'recombinant sample' _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 'calcium-binding protein' [U-15N] . . 2 $NSCP . . 1.0 . . mM . . . . 4129 1 2 H2O . . . . . . . 93 . . % . . . . 4129 1 3 D2O . . . . . . . 7 . . % . . . . 4129 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4129 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'natural protein sample where it is acetylated' _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 'calcium-binding protein' . . . 1 $NSCP_acetylated . . 1.2 . . mM . . . . 4129 2 2 H2O . . . . . . . 93 . . % . . . . 4129 2 3 D2O . . . . . . . 7 . . % . . . . 4129 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4129 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . n/a 4129 1 temperature 308 . K 4129 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4129 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4129 _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_one Varian Unity . 500 . . . 4129 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 4129 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4129 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4129 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 4.68 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4129 1 N 15 'liquid ammonia' nitrogen . . . . ppm 0.0 external direct . . . . 1 $entry_citation . . 1 $entry_citation 4129 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4129 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The chemical shifts recorded in this save frame corresponds to the recombinant protein. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4129 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 2 2 2 ASP H H 1 8.77 0.01 . 1 . . . . . . . . 4129 1 2 . 1 2 2 2 ASP HA H 1 4.42 0.01 . 1 . . . . . . . . 4129 1 3 . 1 2 2 2 ASP HB2 H 1 2.73 0.01 . 2 . . . . . . . . 4129 1 4 . 1 2 2 2 ASP HB3 H 1 2.67 0.01 . 2 . . . . . . . . 4129 1 5 . 1 2 2 2 ASP N N 15 118.9 0.1 . 1 . . . . . . . . 4129 1 6 . 1 2 3 3 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 4129 1 7 . 1 2 3 3 LEU HA H 1 4.30 0.01 . 1 . . . . . . . . 4129 1 8 . 1 2 3 3 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4129 1 9 . 1 2 3 3 LEU HG H 1 1.73 0.01 . 1 . . . . . . . . 4129 1 10 . 1 2 3 3 LEU HD11 H 1 0.93 0.01 . 2 . . . . . . . . 4129 1 11 . 1 2 3 3 LEU HD12 H 1 0.93 0.01 . 2 . . . . . . . . 4129 1 12 . 1 2 3 3 LEU HD13 H 1 0.93 0.01 . 2 . . . . . . . . 4129 1 13 . 1 2 3 3 LEU HD21 H 1 0.85 0.01 . 2 . . . . . . . . 4129 1 14 . 1 2 3 3 LEU HD22 H 1 0.85 0.01 . 2 . . . . . . . . 4129 1 15 . 1 2 3 3 LEU HD23 H 1 0.85 0.01 . 2 . . . . . . . . 4129 1 16 . 1 2 3 3 LEU N N 15 120.3 0.1 . 1 . . . . . . . . 4129 1 17 . 1 2 4 4 TRP H H 1 8.45 0.01 . 1 . . . . . . . . 4129 1 18 . 1 2 4 4 TRP HA H 1 3.72 0.01 . 1 . . . . . . . . 4129 1 19 . 1 2 4 4 TRP HB2 H 1 3.79 0.01 . 1 . . . . . . . . 4129 1 20 . 1 2 4 4 TRP HB3 H 1 3.31 0.01 . 1 . . . . . . . . 4129 1 21 . 1 2 4 4 TRP HD1 H 1 7.03 0.01 . 1 . . . . . . . . 4129 1 22 . 1 2 4 4 TRP HE1 H 1 10.52 0.01 . 1 . . . . . . . . 4129 1 23 . 1 2 4 4 TRP HE3 H 1 7.54 0.01 . 1 . . . . . . . . 4129 1 24 . 1 2 4 4 TRP HZ2 H 1 7.30 0.01 . 1 . . . . . . . . 4129 1 25 . 1 2 4 4 TRP HZ3 H 1 6.86 0.01 . 1 . . . . . . . . 4129 1 26 . 1 2 4 4 TRP HH2 H 1 7.18 0.01 . 1 . . . . . . . . 4129 1 27 . 1 2 4 4 TRP N N 15 120.5 0.1 . 1 . . . . . . . . 4129 1 28 . 1 2 4 4 TRP NE1 N 15 128.5 0.1 . 1 . . . . . . . . 4129 1 29 . 1 2 5 5 VAL H H 1 8.39 0.01 . 1 . . . . . . . . 4129 1 30 . 1 2 5 5 VAL HA H 1 3.18 0.01 . 1 . . . . . . . . 4129 1 31 . 1 2 5 5 VAL HB H 1 2.32 0.01 . 1 . . . . . . . . 4129 1 32 . 1 2 5 5 VAL HG11 H 1 1.01 0.01 . 1 . . . . . . . . 4129 1 33 . 1 2 5 5 VAL HG12 H 1 1.01 0.01 . 1 . . . . . . . . 4129 1 34 . 1 2 5 5 VAL HG13 H 1 1.01 0.01 . 1 . . . . . . . . 4129 1 35 . 1 2 5 5 VAL HG21 H 1 1.35 0.01 . 1 . . . . . . . . 4129 1 36 . 1 2 5 5 VAL HG22 H 1 1.35 0.01 . 1 . . . . . . . . 4129 1 37 . 1 2 5 5 VAL HG23 H 1 1.35 0.01 . 1 . . . . . . . . 4129 1 38 . 1 2 5 5 VAL N N 15 117.5 0.1 . 1 . . . . . . . . 4129 1 39 . 1 2 6 6 GLN H H 1 8.16 0.01 . 1 . . . . . . . . 4129 1 40 . 1 2 6 6 GLN HA H 1 4.00 0.01 . 1 . . . . . . . . 4129 1 41 . 1 2 6 6 GLN HB2 H 1 2.46 0.01 . 2 . . . . . . . . 4129 1 42 . 1 2 6 6 GLN HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4129 1 43 . 1 2 6 6 GLN HG2 H 1 2.61 0.01 . 2 . . . . . . . . 4129 1 44 . 1 2 6 6 GLN HE21 H 1 7.96 0.01 . 2 . . . . . . . . 4129 1 45 . 1 2 6 6 GLN HE22 H 1 6.48 0.01 . 2 . . . . . . . . 4129 1 46 . 1 2 6 6 GLN N N 15 118.6 0.1 . 1 . . . . . . . . 4129 1 47 . 1 2 6 6 GLN NE2 N 15 110.2 0.1 . 1 . . . . . . . . 4129 1 48 . 1 2 7 7 LYS H H 1 8.90 0.01 . 1 . . . . . . . . 4129 1 49 . 1 2 7 7 LYS HA H 1 3.91 0.01 . 1 . . . . . . . . 4129 1 50 . 1 2 7 7 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . 4129 1 51 . 1 2 7 7 LYS HB3 H 1 1.78 0.01 . 2 . . . . . . . . 4129 1 52 . 1 2 7 7 LYS N N 15 121.4 0.1 . 1 . . . . . . . . 4129 1 53 . 1 2 8 8 MET H H 1 8.31 0.01 . 1 . . . . . . . . 4129 1 54 . 1 2 8 8 MET HA H 1 4.77 0.01 . 1 . . . . . . . . 4129 1 55 . 1 2 8 8 MET HB2 H 1 2.14 0.01 . 2 . . . . . . . . 4129 1 56 . 1 2 8 8 MET N N 15 119.2 0.1 . 1 . . . . . . . . 4129 1 57 . 1 2 9 9 LYS H H 1 8.83 0.01 . 1 . . . . . . . . 4129 1 58 . 1 2 9 9 LYS HA H 1 3.88 0.01 . 1 . . . . . . . . 4129 1 59 . 1 2 9 9 LYS HB2 H 1 1.81 0.01 . 2 . . . . . . . . 4129 1 60 . 1 2 9 9 LYS HG2 H 1 1.64 0.01 . 2 . . . . . . . . 4129 1 61 . 1 2 9 9 LYS N N 15 117.2 0.1 . 1 . . . . . . . . 4129 1 62 . 1 2 10 10 THR H H 1 8.20 0.01 . 1 . . . . . . . . 4129 1 63 . 1 2 10 10 THR HA H 1 5.22 0.01 . 1 . . . . . . . . 4129 1 64 . 1 2 10 10 THR HB H 1 4.88 0.01 . 1 . . . . . . . . 4129 1 65 . 1 2 10 10 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 4129 1 66 . 1 2 10 10 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 4129 1 67 . 1 2 10 10 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 4129 1 68 . 1 2 10 10 THR N N 15 117.7 0.1 . 1 . . . . . . . . 4129 1 69 . 1 2 11 11 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 4129 1 70 . 1 2 11 11 TYR HA H 1 3.62 0.01 . 1 . . . . . . . . 4129 1 71 . 1 2 11 11 TYR HB2 H 1 3.12 0.01 . 2 . . . . . . . . 4129 1 72 . 1 2 11 11 TYR HB3 H 1 3.07 0.01 . 2 . . . . . . . . 4129 1 73 . 1 2 11 11 TYR HD1 H 1 5.91 0.01 . 1 . . . . . . . . 4129 1 74 . 1 2 11 11 TYR HD2 H 1 5.91 0.01 . 1 . . . . . . . . 4129 1 75 . 1 2 11 11 TYR HE1 H 1 6.27 0.01 . 1 . . . . . . . . 4129 1 76 . 1 2 11 11 TYR HE2 H 1 6.27 0.01 . 1 . . . . . . . . 4129 1 77 . 1 2 11 11 TYR N N 15 119.9 0.1 . 1 . . . . . . . . 4129 1 78 . 1 2 12 12 PHE H H 1 8.46 0.01 . 1 . . . . . . . . 4129 1 79 . 1 2 12 12 PHE HA H 1 3.87 0.01 . 1 . . . . . . . . 4129 1 80 . 1 2 12 12 PHE HB2 H 1 3.14 0.01 . 1 . . . . . . . . 4129 1 81 . 1 2 12 12 PHE HB3 H 1 2.77 0.01 . 1 . . . . . . . . 4129 1 82 . 1 2 12 12 PHE HD1 H 1 6.72 0.01 . 1 . . . . . . . . 4129 1 83 . 1 2 12 12 PHE HD2 H 1 6.72 0.01 . 1 . . . . . . . . 4129 1 84 . 1 2 12 12 PHE HE1 H 1 7.10 0.01 . 1 . . . . . . . . 4129 1 85 . 1 2 12 12 PHE HE2 H 1 7.10 0.01 . 1 . . . . . . . . 4129 1 86 . 1 2 12 12 PHE HZ H 1 7.29 0.01 . 1 . . . . . . . . 4129 1 87 . 1 2 12 12 PHE N N 15 115.2 0.1 . 1 . . . . . . . . 4129 1 88 . 1 2 13 13 ASN H H 1 7.68 0.01 . 1 . . . . . . . . 4129 1 89 . 1 2 13 13 ASN HA H 1 4.18 0.01 . 1 . . . . . . . . 4129 1 90 . 1 2 13 13 ASN HB2 H 1 2.84 0.01 . 1 . . . . . . . . 4129 1 91 . 1 2 13 13 ASN HB3 H 1 2.98 0.01 . 1 . . . . . . . . 4129 1 92 . 1 2 13 13 ASN HD21 H 1 8.07 0.01 . 2 . . . . . . . . 4129 1 93 . 1 2 13 13 ASN HD22 H 1 7.09 0.01 . 2 . . . . . . . . 4129 1 94 . 1 2 13 13 ASN N N 15 111.5 0.1 . 1 . . . . . . . . 4129 1 95 . 1 2 13 13 ASN ND2 N 15 111.3 0.1 . 1 . . . . . . . . 4129 1 96 . 1 2 14 14 ARG H H 1 7.74 0.01 . 1 . . . . . . . . 4129 1 97 . 1 2 14 14 ARG HA H 1 3.99 0.01 . 1 . . . . . . . . 4129 1 98 . 1 2 14 14 ARG HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4129 1 99 . 1 2 14 14 ARG HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4129 1 100 . 1 2 14 14 ARG HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4129 1 101 . 1 2 14 14 ARG HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4129 1 102 . 1 2 14 14 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4129 1 103 . 1 2 14 14 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4129 1 104 . 1 2 14 14 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . 4129 1 105 . 1 2 14 14 ARG N N 15 113.3 0.1 . 1 . . . . . . . . 4129 1 106 . 1 2 14 14 ARG NE N 15 115.5 0.1 . 1 . . . . . . . . 4129 1 107 . 1 2 15 15 ILE H H 1 7.16 0.01 . 1 . . . . . . . . 4129 1 108 . 1 2 15 15 ILE HA H 1 3.86 0.01 . 1 . . . . . . . . 4129 1 109 . 1 2 15 15 ILE HB H 1 1.50 0.01 . 1 . . . . . . . . 4129 1 110 . 1 2 15 15 ILE HG12 H 1 1.15 0.01 . 2 . . . . . . . . 4129 1 111 . 1 2 15 15 ILE HG13 H 1 0.81 0.01 . 2 . . . . . . . . 4129 1 112 . 1 2 15 15 ILE HG21 H 1 0.46 0.01 . 1 . . . . . . . . 4129 1 113 . 1 2 15 15 ILE HG22 H 1 0.46 0.01 . 1 . . . . . . . . 4129 1 114 . 1 2 15 15 ILE HG23 H 1 0.46 0.01 . 1 . . . . . . . . 4129 1 115 . 1 2 15 15 ILE HD11 H 1 0.40 0.01 . 1 . . . . . . . . 4129 1 116 . 1 2 15 15 ILE HD12 H 1 0.40 0.01 . 1 . . . . . . . . 4129 1 117 . 1 2 15 15 ILE HD13 H 1 0.40 0.01 . 1 . . . . . . . . 4129 1 118 . 1 2 15 15 ILE N N 15 108.5 0.1 . 1 . . . . . . . . 4129 1 119 . 1 2 16 16 ASP H H 1 7.16 0.01 . 1 . . . . . . . . 4129 1 120 . 1 2 16 16 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 4129 1 121 . 1 2 16 16 ASP HB2 H 1 2.41 0.01 . 2 . . . . . . . . 4129 1 122 . 1 2 16 16 ASP HB3 H 1 1.58 0.01 . 2 . . . . . . . . 4129 1 123 . 1 2 16 16 ASP N N 15 118.2 0.1 . 1 . . . . . . . . 4129 1 124 . 1 2 17 17 PHE H H 1 8.01 0.01 . 1 . . . . . . . . 4129 1 125 . 1 2 17 17 PHE HA H 1 3.91 0.01 . 1 . . . . . . . . 4129 1 126 . 1 2 17 17 PHE HB2 H 1 2.88 0.01 . 2 . . . . . . . . 4129 1 127 . 1 2 17 17 PHE HD1 H 1 7.14 0.01 . 1 . . . . . . . . 4129 1 128 . 1 2 17 17 PHE HD2 H 1 7.14 0.01 . 1 . . . . . . . . 4129 1 129 . 1 2 17 17 PHE HE1 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 130 . 1 2 17 17 PHE HE2 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 131 . 1 2 17 17 PHE N N 15 126.9 0.1 . 1 . . . . . . . . 4129 1 132 . 1 2 18 18 ASP H H 1 8.54 0.01 . 1 . . . . . . . . 4129 1 133 . 1 2 18 18 ASP HA H 1 4.27 0.01 . 1 . . . . . . . . 4129 1 134 . 1 2 18 18 ASP HB2 H 1 2.91 0.01 . 2 . . . . . . . . 4129 1 135 . 1 2 18 18 ASP HB3 H 1 2.47 0.01 . 2 . . . . . . . . 4129 1 136 . 1 2 18 18 ASP N N 15 112.7 0.1 . 1 . . . . . . . . 4129 1 137 . 1 2 19 19 LYS H H 1 7.58 0.01 . 1 . . . . . . . . 4129 1 138 . 1 2 19 19 LYS HA H 1 3.91 0.01 . 1 . . . . . . . . 4129 1 139 . 1 2 19 19 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4129 1 140 . 1 2 19 19 LYS HB3 H 1 1.86 0.01 . 2 . . . . . . . . 4129 1 141 . 1 2 19 19 LYS HG2 H 1 1.53 0.01 . 2 . . . . . . . . 4129 1 142 . 1 2 19 19 LYS HD2 H 1 1.74 0.01 . 2 . . . . . . . . 4129 1 143 . 1 2 19 19 LYS N N 15 112.0 0.1 . 1 . . . . . . . . 4129 1 144 . 1 2 20 20 ASP H H 1 8.31 0.01 . 1 . . . . . . . . 4129 1 145 . 1 2 20 20 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4129 1 146 . 1 2 20 20 ASP HB2 H 1 2.98 0.01 . 2 . . . . . . . . 4129 1 147 . 1 2 20 20 ASP HB3 H 1 2.38 0.01 . 2 . . . . . . . . 4129 1 148 . 1 2 20 20 ASP N N 15 117.4 0.1 . 1 . . . . . . . . 4129 1 149 . 1 2 21 21 GLY H H 1 10.27 0.01 . 1 . . . . . . . . 4129 1 150 . 1 2 21 21 GLY HA2 H 1 4.29 0.01 . 1 . . . . . . . . 4129 1 151 . 1 2 21 21 GLY HA3 H 1 3.68 0.01 . 1 . . . . . . . . 4129 1 152 . 1 2 21 21 GLY N N 15 111.5 0.1 . 1 . . . . . . . . 4129 1 153 . 1 2 22 22 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 4129 1 154 . 1 2 22 22 ALA HA H 1 5.20 0.01 . 1 . . . . . . . . 4129 1 155 . 1 2 22 22 ALA HB1 H 1 1.05 0.01 . 1 . . . . . . . . 4129 1 156 . 1 2 22 22 ALA HB2 H 1 1.05 0.01 . 1 . . . . . . . . 4129 1 157 . 1 2 22 22 ALA HB3 H 1 1.05 0.01 . 1 . . . . . . . . 4129 1 158 . 1 2 22 22 ALA N N 15 121.4 0.1 . 1 . . . . . . . . 4129 1 159 . 1 2 23 23 ILE H H 1 9.60 0.01 . 1 . . . . . . . . 4129 1 160 . 1 2 23 23 ILE HA H 1 4.68 0.01 . 1 . . . . . . . . 4129 1 161 . 1 2 23 23 ILE HB H 1 2.04 0.01 . 1 . . . . . . . . 4129 1 162 . 1 2 23 23 ILE HG12 H 1 0.90 0.01 . 2 . . . . . . . . 4129 1 163 . 1 2 23 23 ILE HG13 H 1 0.70 0.01 . 2 . . . . . . . . 4129 1 164 . 1 2 23 23 ILE HG21 H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 165 . 1 2 23 23 ILE HG22 H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 166 . 1 2 23 23 ILE HG23 H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 167 . 1 2 23 23 ILE HD11 H 1 -0.02 0.01 . 1 . . . . . . . . 4129 1 168 . 1 2 23 23 ILE HD12 H 1 -0.02 0.01 . 1 . . . . . . . . 4129 1 169 . 1 2 23 23 ILE HD13 H 1 -0.02 0.01 . 1 . . . . . . . . 4129 1 170 . 1 2 23 23 ILE N N 15 124.7 0.1 . 1 . . . . . . . . 4129 1 171 . 1 2 24 24 THR H H 1 9.35 0.01 . 1 . . . . . . . . 4129 1 172 . 1 2 24 24 THR HA H 1 3.95 0.01 . 1 . . . . . . . . 4129 1 173 . 1 2 24 24 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 4129 1 174 . 1 2 24 24 THR HG21 H 1 1.03 0.01 . 1 . . . . . . . . 4129 1 175 . 1 2 24 24 THR HG22 H 1 1.03 0.01 . 1 . . . . . . . . 4129 1 176 . 1 2 24 24 THR HG23 H 1 1.03 0.01 . 1 . . . . . . . . 4129 1 177 . 1 2 24 24 THR N N 15 116.9 0.1 . 1 . . . . . . . . 4129 1 178 . 1 2 25 25 ARG H H 1 7.23 0.01 . 1 . . . . . . . . 4129 1 179 . 1 2 25 25 ARG HA H 1 3.20 0.01 . 1 . . . . . . . . 4129 1 180 . 1 2 25 25 ARG HB2 H 1 1.18 0.01 . 1 . . . . . . . . 4129 1 181 . 1 2 25 25 ARG HB3 H 1 0.22 0.01 . 1 . . . . . . . . 4129 1 182 . 1 2 25 25 ARG HG2 H 1 2.05 0.01 . 2 . . . . . . . . 4129 1 183 . 1 2 25 25 ARG HD2 H 1 2.93 0.01 . 2 . . . . . . . . 4129 1 184 . 1 2 25 25 ARG HD3 H 1 3.22 0.01 . 2 . . . . . . . . 4129 1 185 . 1 2 25 25 ARG HE H 1 9.63 0.01 . 1 . . . . . . . . 4129 1 186 . 1 2 25 25 ARG NE N 15 115.8 0.01 . 1 . . . . . . . . 4129 1 187 . 1 2 25 25 ARG N N 15 118.2 0.1 . 1 . . . . . . . . 4129 1 188 . 1 2 26 26 MET H H 1 7.54 0.01 . 1 . . . . . . . . 4129 1 189 . 1 2 26 26 MET HA H 1 4.05 0.01 . 1 . . . . . . . . 4129 1 190 . 1 2 26 26 MET HB2 H 1 2.02 0.01 . 2 . . . . . . . . 4129 1 191 . 1 2 26 26 MET HB3 H 1 1.95 0.01 . 2 . . . . . . . . 4129 1 192 . 1 2 26 26 MET HG2 H 1 2.59 0.01 . 2 . . . . . . . . 4129 1 193 . 1 2 26 26 MET HG3 H 1 2.52 0.01 . 2 . . . . . . . . 4129 1 194 . 1 2 26 26 MET N N 15 112.4 0.1 . 1 . . . . . . . . 4129 1 195 . 1 2 27 27 ASP H H 1 7.46 0.01 . 1 . . . . . . . . 4129 1 196 . 1 2 27 27 ASP HA H 1 4.31 0.01 . 1 . . . . . . . . 4129 1 197 . 1 2 27 27 ASP HB2 H 1 2.82 0.01 . 2 . . . . . . . . 4129 1 198 . 1 2 27 27 ASP HB3 H 1 2.67 0.01 . 2 . . . . . . . . 4129 1 199 . 1 2 27 27 ASP N N 15 118.6 0.1 . 1 . . . . . . . . 4129 1 200 . 1 2 28 28 PHE H H 1 6.87 0.01 . 1 . . . . . . . . 4129 1 201 . 1 2 28 28 PHE HA H 1 4.07 0.01 . 1 . . . . . . . . 4129 1 202 . 1 2 28 28 PHE HB2 H 1 2.95 0.01 . 2 . . . . . . . . 4129 1 203 . 1 2 28 28 PHE HB3 H 1 2.81 0.01 . 2 . . . . . . . . 4129 1 204 . 1 2 28 28 PHE HD1 H 1 7.44 0.01 . 1 . . . . . . . . 4129 1 205 . 1 2 28 28 PHE HD2 H 1 7.44 0.01 . 1 . . . . . . . . 4129 1 206 . 1 2 28 28 PHE HE1 H 1 7.35 0.01 . 1 . . . . . . . . 4129 1 207 . 1 2 28 28 PHE HE2 H 1 7.35 0.01 . 1 . . . . . . . . 4129 1 208 . 1 2 28 28 PHE N N 15 114.9 0.1 . 1 . . . . . . . . 4129 1 209 . 1 2 29 29 GLU H H 1 8.20 0.01 . 1 . . . . . . . . 4129 1 210 . 1 2 29 29 GLU HA H 1 3.85 0.01 . 1 . . . . . . . . 4129 1 211 . 1 2 29 29 GLU HB2 H 1 2.16 0.01 . 2 . . . . . . . . 4129 1 212 . 1 2 29 29 GLU HB3 H 1 2.05 0.01 . 2 . . . . . . . . 4129 1 213 . 1 2 29 29 GLU HG2 H 1 2.35 0.01 . 1 . . . . . . . . 4129 1 214 . 1 2 29 29 GLU HG3 H 1 2.35 0.01 . 1 . . . . . . . . 4129 1 215 . 1 2 29 29 GLU N N 15 117.7 0.1 . 1 . . . . . . . . 4129 1 216 . 1 2 30 30 SER H H 1 8.45 0.01 . 1 . . . . . . . . 4129 1 217 . 1 2 30 30 SER HA H 1 4.20 0.01 . 1 . . . . . . . . 4129 1 218 . 1 2 30 30 SER HB2 H 1 3.99 0.01 . 2 . . . . . . . . 4129 1 219 . 1 2 30 30 SER HB3 H 1 3.91 0.01 . 2 . . . . . . . . 4129 1 220 . 1 2 30 30 SER N N 15 112.5 0.1 . 1 . . . . . . . . 4129 1 221 . 1 2 31 31 MET H H 1 7.75 0.01 . 1 . . . . . . . . 4129 1 222 . 1 2 31 31 MET HA H 1 2.87 0.01 . 1 . . . . . . . . 4129 1 223 . 1 2 31 31 MET HB2 H 1 1.78 0.01 . 2 . . . . . . . . 4129 1 224 . 1 2 31 31 MET HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4129 1 225 . 1 2 31 31 MET N N 15 122.3 0.1 . 1 . . . . . . . . 4129 1 226 . 1 2 32 32 ALA H H 1 8.03 0.01 . 1 . . . . . . . . 4129 1 227 . 1 2 32 32 ALA HA H 1 3.92 0.01 . 1 . . . . . . . . 4129 1 228 . 1 2 32 32 ALA HB1 H 1 1.62 0.01 . 1 . . . . . . . . 4129 1 229 . 1 2 32 32 ALA HB2 H 1 1.62 0.01 . 1 . . . . . . . . 4129 1 230 . 1 2 32 32 ALA HB3 H 1 1.62 0.01 . 1 . . . . . . . . 4129 1 231 . 1 2 32 32 ALA N N 15 118.2 0.1 . 1 . . . . . . . . 4129 1 232 . 1 2 33 33 GLU H H 1 8.00 0.01 . 1 . . . . . . . . 4129 1 233 . 1 2 33 33 GLU HA H 1 3.99 0.01 . 1 . . . . . . . . 4129 1 234 . 1 2 33 33 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 4129 1 235 . 1 2 33 33 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4129 1 236 . 1 2 33 33 GLU HG2 H 1 2.22 0.01 . 1 . . . . . . . . 4129 1 237 . 1 2 33 33 GLU HG3 H 1 2.22 0.01 . 1 . . . . . . . . 4129 1 238 . 1 2 33 33 GLU N N 15 116.6 0.1 . 1 . . . . . . . . 4129 1 239 . 1 2 34 34 ARG H H 1 8.11 0.01 . 1 . . . . . . . . 4129 1 240 . 1 2 34 34 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . 4129 1 241 . 1 2 34 34 ARG HB2 H 1 2.05 0.01 . 2 . . . . . . . . 4129 1 242 . 1 2 34 34 ARG N N 15 117.6 0.1 . 1 . . . . . . . . 4129 1 243 . 1 2 35 35 PHE H H 1 8.59 0.01 . 1 . . . . . . . . 4129 1 244 . 1 2 35 35 PHE HA H 1 4.41 0.01 . 1 . . . . . . . . 4129 1 245 . 1 2 35 35 PHE HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4129 1 246 . 1 2 35 35 PHE HB3 H 1 3.28 0.01 . 2 . . . . . . . . 4129 1 247 . 1 2 35 35 PHE HD1 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 248 . 1 2 35 35 PHE HD2 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 249 . 1 2 35 35 PHE HE1 H 1 7.23 0.01 . 1 . . . . . . . . 4129 1 250 . 1 2 35 35 PHE HE2 H 1 7.23 0.01 . 1 . . . . . . . . 4129 1 251 . 1 2 35 35 PHE N N 15 119.2 0.1 . 1 . . . . . . . . 4129 1 252 . 1 2 36 36 ALA H H 1 8.07 0.01 . 1 . . . . . . . . 4129 1 253 . 1 2 36 36 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 4129 1 254 . 1 2 36 36 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 4129 1 255 . 1 2 36 36 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 4129 1 256 . 1 2 36 36 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4129 1 257 . 1 2 36 36 ALA N N 15 116.8 0.1 . 1 . . . . . . . . 4129 1 258 . 1 2 37 37 LYS H H 1 7.64 0.01 . 1 . . . . . . . . 4129 1 259 . 1 2 37 37 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4129 1 260 . 1 2 37 37 LYS HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4129 1 261 . 1 2 37 37 LYS HB3 H 1 2.02 0.01 . 1 . . . . . . . . 4129 1 262 . 1 2 37 37 LYS HG2 H 1 1.55 0.01 . 1 . . . . . . . . 4129 1 263 . 1 2 37 37 LYS HG3 H 1 1.55 0.01 . 1 . . . . . . . . 4129 1 264 . 1 2 37 37 LYS HD2 H 1 1.70 0.01 . 2 . . . . . . . . 4129 1 265 . 1 2 37 37 LYS N N 15 114.2 0.1 . 1 . . . . . . . . 4129 1 266 . 1 2 38 38 GLU H H 1 8.03 0.01 . 1 . . . . . . . . 4129 1 267 . 1 2 38 38 GLU HA H 1 4.32 0.01 . 1 . . . . . . . . 4129 1 268 . 1 2 38 38 GLU HB2 H 1 2.00 0.01 . 1 . . . . . . . . 4129 1 269 . 1 2 38 38 GLU HB3 H 1 2.24 0.01 . 1 . . . . . . . . 4129 1 270 . 1 2 38 38 GLU HG2 H 1 2.38 0.01 . 1 . . . . . . . . 4129 1 271 . 1 2 38 38 GLU HG3 H 1 2.38 0.01 . 1 . . . . . . . . 4129 1 272 . 1 2 38 38 GLU N N 15 116.2 0.1 . 1 . . . . . . . . 4129 1 273 . 1 2 39 39 SER H H 1 7.74 0.01 . 1 . . . . . . . . 4129 1 274 . 1 2 39 39 SER HA H 1 4.54 0.01 . 1 . . . . . . . . 4129 1 275 . 1 2 39 39 SER HB2 H 1 3.85 0.01 . 2 . . . . . . . . 4129 1 276 . 1 2 39 39 SER HB3 H 1 3.78 0.01 . 2 . . . . . . . . 4129 1 277 . 1 2 39 39 SER N N 15 111.2 0.1 . 1 . . . . . . . . 4129 1 278 . 1 2 40 40 GLU H H 1 8.25 0.01 . 1 . . . . . . . . 4129 1 279 . 1 2 40 40 GLU HA H 1 4.29 0.01 . 1 . . . . . . . . 4129 1 280 . 1 2 40 40 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 4129 1 281 . 1 2 40 40 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4129 1 282 . 1 2 40 40 GLU N N 15 120.1 0.1 . 1 . . . . . . . . 4129 1 283 . 1 2 41 41 MET H H 1 8.32 0.01 . 1 . . . . . . . . 4129 1 284 . 1 2 41 41 MET HA H 1 4.49 0.01 . 1 . . . . . . . . 4129 1 285 . 1 2 41 41 MET HG2 H 1 2.47 0.01 . 2 . . . . . . . . 4129 1 286 . 1 2 41 41 MET HE1 H 1 2.02 0.01 . 1 . . . . . . . . 4129 1 287 . 1 2 41 41 MET HE2 H 1 2.02 0.01 . 1 . . . . . . . . 4129 1 288 . 1 2 41 41 MET HE3 H 1 2.02 0.01 . 1 . . . . . . . . 4129 1 289 . 1 2 41 41 MET N N 15 116.9 0.1 . 1 . . . . . . . . 4129 1 290 . 1 2 42 42 LYS H H 1 8.46 0.01 . 1 . . . . . . . . 4129 1 291 . 1 2 42 42 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . 4129 1 292 . 1 2 42 42 LYS N N 15 120.7 0.1 . 1 . . . . . . . . 4129 1 293 . 1 2 43 43 ALA H H 1 8.83 0.01 . 1 . . . . . . . . 4129 1 294 . 1 2 43 43 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 4129 1 295 . 1 2 43 43 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4129 1 296 . 1 2 43 43 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4129 1 297 . 1 2 43 43 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4129 1 298 . 1 2 43 43 ALA N N 15 125.5 0.1 . 1 . . . . . . . . 4129 1 299 . 1 2 44 44 GLU H H 1 9.46 0.01 . 1 . . . . . . . . 4129 1 300 . 1 2 44 44 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . 4129 1 301 . 1 2 44 44 GLU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 4129 1 302 . 1 2 44 44 GLU HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4129 1 303 . 1 2 44 44 GLU HG2 H 1 2.45 0.01 . 2 . . . . . . . . 4129 1 304 . 1 2 44 44 GLU HG3 H 1 2.35 0.01 . 2 . . . . . . . . 4129 1 305 . 1 2 44 44 GLU N N 15 115.2 0.1 . 1 . . . . . . . . 4129 1 306 . 1 2 45 45 HIS H H 1 8.06 0.01 . 1 . . . . . . . . 4129 1 307 . 1 2 45 45 HIS HA H 1 4.47 0.01 . 1 . . . . . . . . 4129 1 308 . 1 2 45 45 HIS HB2 H 1 3.35 0.01 . 2 . . . . . . . . 4129 1 309 . 1 2 45 45 HIS HB3 H 1 3.22 0.01 . 2 . . . . . . . . 4129 1 310 . 1 2 45 45 HIS HD2 H 1 7.23 0.01 . 1 . . . . . . . . 4129 1 311 . 1 2 45 45 HIS HE1 H 1 8.50 0.01 . 1 . . . . . . . . 4129 1 312 . 1 2 45 45 HIS N N 15 116.3 0.1 . 1 . . . . . . . . 4129 1 313 . 1 2 46 46 ALA H H 1 8.10 0.01 . 1 . . . . . . . . 4129 1 314 . 1 2 46 46 ALA HA H 1 3.98 0.01 . 1 . . . . . . . . 4129 1 315 . 1 2 46 46 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4129 1 316 . 1 2 46 46 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4129 1 317 . 1 2 46 46 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4129 1 318 . 1 2 46 46 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 4129 1 319 . 1 2 47 47 LYS H H 1 7.67 0.01 . 1 . . . . . . . . 4129 1 320 . 1 2 47 47 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4129 1 321 . 1 2 47 47 LYS HB2 H 1 1.86 0.01 . 2 . . . . . . . . 4129 1 322 . 1 2 47 47 LYS HG2 H 1 1.48 0.01 . 2 . . . . . . . . 4129 1 323 . 1 2 47 47 LYS N N 15 116.7 0.1 . 1 . . . . . . . . 4129 1 324 . 1 2 48 48 VAL H H 1 6.86 0.01 . 1 . . . . . . . . 4129 1 325 . 1 2 48 48 VAL HA H 1 3.70 0.01 . 1 . . . . . . . . 4129 1 326 . 1 2 48 48 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 4129 1 327 . 1 2 48 48 VAL HG11 H 1 1.06 0.01 . 1 . . . . . . . . 4129 1 328 . 1 2 48 48 VAL HG12 H 1 1.06 0.01 . 1 . . . . . . . . 4129 1 329 . 1 2 48 48 VAL HG13 H 1 1.06 0.01 . 1 . . . . . . . . 4129 1 330 . 1 2 48 48 VAL HG21 H 1 0.70 0.01 . 1 . . . . . . . . 4129 1 331 . 1 2 48 48 VAL HG22 H 1 0.70 0.01 . 1 . . . . . . . . 4129 1 332 . 1 2 48 48 VAL HG23 H 1 0.70 0.01 . 1 . . . . . . . . 4129 1 333 . 1 2 48 48 VAL N N 15 117.9 0.1 . 1 . . . . . . . . 4129 1 334 . 1 2 49 49 LEU H H 1 8.33 0.01 . 1 . . . . . . . . 4129 1 335 . 1 2 49 49 LEU HA H 1 3.64 0.01 . 1 . . . . . . . . 4129 1 336 . 1 2 49 49 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4129 1 337 . 1 2 49 49 LEU HG H 1 1.53 0.01 . 1 . . . . . . . . 4129 1 338 . 1 2 49 49 LEU HD11 H 1 0.75 0.01 . 1 . . . . . . . . 4129 1 339 . 1 2 49 49 LEU HD12 H 1 0.75 0.01 . 1 . . . . . . . . 4129 1 340 . 1 2 49 49 LEU HD13 H 1 0.75 0.01 . 1 . . . . . . . . 4129 1 341 . 1 2 49 49 LEU HD21 H 1 0.85 0.01 . 1 . . . . . . . . 4129 1 342 . 1 2 49 49 LEU HD22 H 1 0.85 0.01 . 1 . . . . . . . . 4129 1 343 . 1 2 49 49 LEU HD23 H 1 0.85 0.01 . 1 . . . . . . . . 4129 1 344 . 1 2 49 49 LEU N N 15 121.4 0.1 . 1 . . . . . . . . 4129 1 345 . 1 2 50 50 MET H H 1 7.79 0.01 . 1 . . . . . . . . 4129 1 346 . 1 2 50 50 MET HA H 1 4.19 0.01 . 1 . . . . . . . . 4129 1 347 . 1 2 50 50 MET HB2 H 1 2.23 0.01 . 2 . . . . . . . . 4129 1 348 . 1 2 50 50 MET HG2 H 1 2.73 0.01 . 2 . . . . . . . . 4129 1 349 . 1 2 50 50 MET N N 15 116.5 0.1 . 1 . . . . . . . . 4129 1 350 . 1 2 51 51 ASP H H 1 8.89 0.01 . 1 . . . . . . . . 4129 1 351 . 1 2 51 51 ASP HA H 1 4.15 0.01 . 1 . . . . . . . . 4129 1 352 . 1 2 51 51 ASP HB2 H 1 2.72 0.01 . 2 . . . . . . . . 4129 1 353 . 1 2 51 51 ASP HB3 H 1 2.58 0.01 . 2 . . . . . . . . 4129 1 354 . 1 2 51 51 ASP N N 15 120.1 0.1 . 1 . . . . . . . . 4129 1 355 . 1 2 52 52 SER H H 1 8.35 0.01 . 1 . . . . . . . . 4129 1 356 . 1 2 52 52 SER HA H 1 4.18 0.01 . 1 . . . . . . . . 4129 1 357 . 1 2 52 52 SER HB2 H 1 3.88 0.01 . 2 . . . . . . . . 4129 1 358 . 1 2 52 52 SER N N 15 114.5 0.1 . 1 . . . . . . . . 4129 1 359 . 1 2 53 53 LEU H H 1 8.01 0.01 . 1 . . . . . . . . 4129 1 360 . 1 2 53 53 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 4129 1 361 . 1 2 53 53 LEU HB2 H 1 2.05 0.01 . 2 . . . . . . . . 4129 1 362 . 1 2 53 53 LEU HB3 H 1 1.61 0.01 . 2 . . . . . . . . 4129 1 363 . 1 2 53 53 LEU HG H 1 1.89 0.01 . 1 . . . . . . . . 4129 1 364 . 1 2 53 53 LEU HD11 H 1 0.91 0.01 . 2 . . . . . . . . 4129 1 365 . 1 2 53 53 LEU HD12 H 1 0.91 0.01 . 2 . . . . . . . . 4129 1 366 . 1 2 53 53 LEU HD13 H 1 0.91 0.01 . 2 . . . . . . . . 4129 1 367 . 1 2 53 53 LEU HD21 H 1 0.77 0.01 . 2 . . . . . . . . 4129 1 368 . 1 2 53 53 LEU HD22 H 1 0.77 0.01 . 2 . . . . . . . . 4129 1 369 . 1 2 53 53 LEU HD23 H 1 0.77 0.01 . 2 . . . . . . . . 4129 1 370 . 1 2 53 53 LEU N N 15 115.4 0.1 . 1 . . . . . . . . 4129 1 371 . 1 2 54 54 THR H H 1 8.28 0.01 . 1 . . . . . . . . 4129 1 372 . 1 2 54 54 THR HA H 1 3.94 0.01 . 1 . . . . . . . . 4129 1 373 . 1 2 54 54 THR HB H 1 4.20 0.01 . 1 . . . . . . . . 4129 1 374 . 1 2 54 54 THR HG21 H 1 1.36 0.01 . 1 . . . . . . . . 4129 1 375 . 1 2 54 54 THR HG22 H 1 1.36 0.01 . 1 . . . . . . . . 4129 1 376 . 1 2 54 54 THR HG23 H 1 1.36 0.01 . 1 . . . . . . . . 4129 1 377 . 1 2 54 54 THR N N 15 104.6 0.1 . 1 . . . . . . . . 4129 1 378 . 1 2 55 55 GLY H H 1 7.64 0.01 . 1 . . . . . . . . 4129 1 379 . 1 2 55 55 GLY HA2 H 1 3.86 0.01 . 2 . . . . . . . . 4129 1 380 . 1 2 55 55 GLY HA3 H 1 3.81 0.01 . 2 . . . . . . . . 4129 1 381 . 1 2 55 55 GLY N N 15 109.6 0.1 . 1 . . . . . . . . 4129 1 382 . 1 2 56 56 VAL H H 1 7.38 0.01 . 1 . . . . . . . . 4129 1 383 . 1 2 56 56 VAL HA H 1 3.50 0.01 . 1 . . . . . . . . 4129 1 384 . 1 2 56 56 VAL HB H 1 1.67 0.01 . 1 . . . . . . . . 4129 1 385 . 1 2 56 56 VAL HG11 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 386 . 1 2 56 56 VAL HG12 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 387 . 1 2 56 56 VAL HG13 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 388 . 1 2 56 56 VAL HG21 H 1 0.76 0.01 . 1 . . . . . . . . 4129 1 389 . 1 2 56 56 VAL HG22 H 1 0.76 0.01 . 1 . . . . . . . . 4129 1 390 . 1 2 56 56 VAL HG23 H 1 0.76 0.01 . 1 . . . . . . . . 4129 1 391 . 1 2 56 56 VAL N N 15 121.6 0.1 . 1 . . . . . . . . 4129 1 392 . 1 2 57 57 TRP H H 1 6.47 0.01 . 1 . . . . . . . . 4129 1 393 . 1 2 57 57 TRP HA H 1 4.08 0.01 . 1 . . . . . . . . 4129 1 394 . 1 2 57 57 TRP HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4129 1 395 . 1 2 57 57 TRP HB3 H 1 3.06 0.01 . 2 . . . . . . . . 4129 1 396 . 1 2 57 57 TRP HD1 H 1 7.82 0.01 . 1 . . . . . . . . 4129 1 397 . 1 2 57 57 TRP HE1 H 1 10.30 0.1 . 1 . . . . . . . . 4129 1 398 . 1 2 57 57 TRP HE3 H 1 7.36 0.01 . 1 . . . . . . . . 4129 1 399 . 1 2 57 57 TRP HZ2 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 400 . 1 2 57 57 TRP HZ3 H 1 6.92 0.01 . 1 . . . . . . . . 4129 1 401 . 1 2 57 57 TRP HH2 H 1 7.45 0.01 . 1 . . . . . . . . 4129 1 402 . 1 2 57 57 TRP N N 15 115.3 0.1 . 1 . . . . . . . . 4129 1 403 . 1 2 57 57 TRP NE1 N 15 129.2 0.1 . 1 . . . . . . . . 4129 1 404 . 1 2 58 58 ASP H H 1 8.96 0.01 . 1 . . . . . . . . 4129 1 405 . 1 2 58 58 ASP HA H 1 4.10 0.01 . 1 . . . . . . . . 4129 1 406 . 1 2 58 58 ASP HB2 H 1 2.71 0.01 . 1 . . . . . . . . 4129 1 407 . 1 2 58 58 ASP HB3 H 1 2.40 0.01 . 1 . . . . . . . . 4129 1 408 . 1 2 58 58 ASP N N 15 114.6 0.1 . 1 . . . . . . . . 4129 1 409 . 1 2 59 59 ASN H H 1 8.29 0.01 . 1 . . . . . . . . 4129 1 410 . 1 2 59 59 ASN HA H 1 4.46 0.01 . 1 . . . . . . . . 4129 1 411 . 1 2 59 59 ASN HB2 H 1 2.27 0.01 . 1 . . . . . . . . 4129 1 412 . 1 2 59 59 ASN HB3 H 1 1.75 0.01 . 1 . . . . . . . . 4129 1 413 . 1 2 59 59 ASN HD21 H 1 6.99 0.01 . 2 . . . . . . . . 4129 1 414 . 1 2 59 59 ASN HD22 H 1 6.64 0.01 . 2 . . . . . . . . 4129 1 415 . 1 2 59 59 ASN N N 15 109.7 0.1 . 1 . . . . . . . . 4129 1 416 . 1 2 59 59 ASN ND2 N 15 109.5 0.1 . 1 . . . . . . . . 4129 1 417 . 1 2 60 60 PHE H H 1 6.54 0.01 . 1 . . . . . . . . 4129 1 418 . 1 2 60 60 PHE HA H 1 4.82 0.01 . 1 . . . . . . . . 4129 1 419 . 1 2 60 60 PHE HB2 H 1 3.30 0.01 . 1 . . . . . . . . 4129 1 420 . 1 2 60 60 PHE HB3 H 1 3.30 0.01 . 1 . . . . . . . . 4129 1 421 . 1 2 60 60 PHE HD1 H 1 7.29 0.01 . 1 . . . . . . . . 4129 1 422 . 1 2 60 60 PHE HD2 H 1 7.29 0.01 . 1 . . . . . . . . 4129 1 423 . 1 2 60 60 PHE HE1 H 1 7.13 0.01 . 1 . . . . . . . . 4129 1 424 . 1 2 60 60 PHE HE2 H 1 7.13 0.01 . 1 . . . . . . . . 4129 1 425 . 1 2 60 60 PHE N N 15 112.0 0.1 . 1 . . . . . . . . 4129 1 426 . 1 2 61 61 LEU H H 1 8.19 0.01 . 1 . . . . . . . . 4129 1 427 . 1 2 61 61 LEU HA H 1 4.10 0.01 . 1 . . . . . . . . 4129 1 428 . 1 2 61 61 LEU HB2 H 1 1.81 0.01 . 2 . . . . . . . . 4129 1 429 . 1 2 61 61 LEU HD11 H 1 1.07 0.01 . 1 . . . . . . . . 4129 1 430 . 1 2 61 61 LEU HD12 H 1 1.07 0.01 . 1 . . . . . . . . 4129 1 431 . 1 2 61 61 LEU HD13 H 1 1.07 0.01 . 1 . . . . . . . . 4129 1 432 . 1 2 61 61 LEU HD21 H 1 1.07 0.01 . 1 . . . . . . . . 4129 1 433 . 1 2 61 61 LEU HD22 H 1 1.07 0.01 . 1 . . . . . . . . 4129 1 434 . 1 2 61 61 LEU HD23 H 1 1.07 0.01 . 1 . . . . . . . . 4129 1 435 . 1 2 61 61 LEU N N 15 118.6 0.1 . 1 . . . . . . . . 4129 1 436 . 1 2 62 62 THR H H 1 7.99 0.01 . 1 . . . . . . . . 4129 1 437 . 1 2 62 62 THR HA H 1 3.09 0.01 . 1 . . . . . . . . 4129 1 438 . 1 2 62 62 THR HB H 1 3.27 0.01 . 1 . . . . . . . . 4129 1 439 . 1 2 62 62 THR HG21 H 1 0.86 0.01 . 1 . . . . . . . . 4129 1 440 . 1 2 62 62 THR HG22 H 1 0.86 0.01 . 1 . . . . . . . . 4129 1 441 . 1 2 62 62 THR HG23 H 1 0.86 0.01 . 1 . . . . . . . . 4129 1 442 . 1 2 62 62 THR N N 15 113.2 0.1 . 1 . . . . . . . . 4129 1 443 . 1 2 63 63 ALA H H 1 7.06 0.01 . 1 . . . . . . . . 4129 1 444 . 1 2 63 63 ALA HA H 1 4.21 0.01 . 1 . . . . . . . . 4129 1 445 . 1 2 63 63 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 4129 1 446 . 1 2 63 63 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 4129 1 447 . 1 2 63 63 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 4129 1 448 . 1 2 63 63 ALA N N 15 117.9 0.1 . 1 . . . . . . . . 4129 1 449 . 1 2 64 64 VAL H H 1 7.43 0.01 . 1 . . . . . . . . 4129 1 450 . 1 2 64 64 VAL HA H 1 3.64 0.01 . 1 . . . . . . . . 4129 1 451 . 1 2 64 64 VAL HB H 1 2.16 0.01 . 1 . . . . . . . . 4129 1 452 . 1 2 64 64 VAL HG11 H 1 1.02 0.01 . 1 . . . . . . . . 4129 1 453 . 1 2 64 64 VAL HG12 H 1 1.02 0.01 . 1 . . . . . . . . 4129 1 454 . 1 2 64 64 VAL HG13 H 1 1.02 0.01 . 1 . . . . . . . . 4129 1 455 . 1 2 64 64 VAL HG21 H 1 1.08 0.01 . 1 . . . . . . . . 4129 1 456 . 1 2 64 64 VAL HG22 H 1 1.08 0.01 . 1 . . . . . . . . 4129 1 457 . 1 2 64 64 VAL HG23 H 1 1.08 0.01 . 1 . . . . . . . . 4129 1 458 . 1 2 64 64 VAL N N 15 116.7 0.1 . 1 . . . . . . . . 4129 1 459 . 1 2 65 65 ALA H H 1 7.83 0.01 . 1 . . . . . . . . 4129 1 460 . 1 2 65 65 ALA HA H 1 4.84 0.01 . 1 . . . . . . . . 4129 1 461 . 1 2 65 65 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 4129 1 462 . 1 2 65 65 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 4129 1 463 . 1 2 65 65 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 4129 1 464 . 1 2 65 65 ALA N N 15 118.3 0.01 . 1 . . . . . . . . 4129 1 465 . 1 2 66 66 GLY H H 1 7.59 0.01 . 1 . . . . . . . . 4129 1 466 . 1 2 66 66 GLY HA2 H 1 3.97 0.01 . 2 . . . . . . . . 4129 1 467 . 1 2 66 66 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 4129 1 468 . 1 2 66 66 GLY N N 15 107.8 0.01 . 1 . . . . . . . . 4129 1 469 . 1 2 67 67 GLY H H 1 8.67 0.01 . 1 . . . . . . . . 4129 1 470 . 1 2 67 67 GLY HA2 H 1 4.45 0.01 . 2 . . . . . . . . 4129 1 471 . 1 2 67 67 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . 4129 1 472 . 1 2 67 67 GLY N N 15 106.6 0.1 . 1 . . . . . . . . 4129 1 473 . 1 2 68 68 LYS H H 1 7.35 0.01 . 1 . . . . . . . . 4129 1 474 . 1 2 68 68 LYS HA H 1 4.57 0.01 . 1 . . . . . . . . 4129 1 475 . 1 2 68 68 LYS HB2 H 1 2.08 0.01 . 4 . . . . . . . . 4129 1 476 . 1 2 68 68 LYS HG2 H 1 1.81 0.01 . 4 . . . . . . . . 4129 1 477 . 1 2 68 68 LYS HG3 H 1 1.61 0.01 . 4 . . . . . . . . 4129 1 478 . 1 2 68 68 LYS N N 15 118.8 0.1 . 1 . . . . . . . . 4129 1 479 . 1 2 69 69 GLY H H 1 8.29 0.01 . 1 . . . . . . . . 4129 1 480 . 1 2 69 69 GLY HA2 H 1 4.60 0.01 . 2 . . . . . . . . 4129 1 481 . 1 2 69 69 GLY HA3 H 1 3.58 0.01 . 2 . . . . . . . . 4129 1 482 . 1 2 69 69 GLY N N 15 103.1 0.1 . 1 . . . . . . . . 4129 1 483 . 1 2 70 70 ILE H H 1 9.26 0.01 . 1 . . . . . . . . 4129 1 484 . 1 2 70 70 ILE HA H 1 4.37 0.01 . 1 . . . . . . . . 4129 1 485 . 1 2 70 70 ILE HB H 1 2.19 0.01 . 1 . . . . . . . . 4129 1 486 . 1 2 70 70 ILE HG21 H 1 1.41 0.01 . 1 . . . . . . . . 4129 1 487 . 1 2 70 70 ILE HG22 H 1 1.41 0.01 . 1 . . . . . . . . 4129 1 488 . 1 2 70 70 ILE HG23 H 1 1.41 0.01 . 1 . . . . . . . . 4129 1 489 . 1 2 70 70 ILE N N 15 122.0 001 . 1 . . . . . . . . 4129 1 490 . 1 2 71 71 ASP H H 1 8.50 0.01 . 1 . . . . . . . . 4129 1 491 . 1 2 71 71 ASP HA H 1 5.32 0.01 . 1 . . . . . . . . 4129 1 492 . 1 2 71 71 ASP HB2 H 1 2.86 0.01 . 1 . . . . . . . . 4129 1 493 . 1 2 71 71 ASP HB3 H 1 3.24 0.01 . 1 . . . . . . . . 4129 1 494 . 1 2 71 71 ASP N N 15 124.3 0.1 . 1 . . . . . . . . 4129 1 495 . 1 2 72 72 GLU H H 1 8.54 0.01 . 1 . . . . . . . . 4129 1 496 . 1 2 72 72 GLU HA H 1 3.91 0.01 . 1 . . . . . . . . 4129 1 497 . 1 2 72 72 GLU HB2 H 1 3.02 0.01 . 2 . . . . . . . . 4129 1 498 . 1 2 72 72 GLU HB3 H 1 2.74 0.01 . 2 . . . . . . . . 4129 1 499 . 1 2 72 72 GLU N N 15 120.1 0.1 . 1 . . . . . . . . 4129 1 500 . 1 2 73 73 THR H H 1 8.04 0.01 . 1 . . . . . . . . 4129 1 501 . 1 2 73 73 THR HA H 1 3.83 0.01 . 1 . . . . . . . . 4129 1 502 . 1 2 73 73 THR HB H 1 4.13 0.01 . 1 . . . . . . . . 4129 1 503 . 1 2 73 73 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 504 . 1 2 73 73 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 505 . 1 2 73 73 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 506 . 1 2 73 73 THR N N 15 112.8 0.1 . 1 . . . . . . . . 4129 1 507 . 1 2 74 74 THR H H 1 8.37 0.01 . 1 . . . . . . . . 4129 1 508 . 1 2 74 74 THR HA H 1 3.91 0.01 . 1 . . . . . . . . 4129 1 509 . 1 2 74 74 THR HB H 1 4.27 0.01 . 1 . . . . . . . . 4129 1 510 . 1 2 74 74 THR HG21 H 1 1.27 0.01 . 1 . . . . . . . . 4129 1 511 . 1 2 74 74 THR HG22 H 1 1.27 0.01 . 1 . . . . . . . . 4129 1 512 . 1 2 74 74 THR HG23 H 1 1.27 0.01 . 1 . . . . . . . . 4129 1 513 . 1 2 74 74 THR N N 15 118.6 0.1 . 1 . . . . . . . . 4129 1 514 . 1 2 75 75 PHE H H 1 8.87 0.01 . 1 . . . . . . . . 4129 1 515 . 1 2 75 75 PHE HA H 1 3.97 0.01 . 1 . . . . . . . . 4129 1 516 . 1 2 75 75 PHE HB2 H 1 3.47 0.01 . 2 . . . . . . . . 4129 1 517 . 1 2 75 75 PHE HB3 H 1 3.37 0.01 . 2 . . . . . . . . 4129 1 518 . 1 2 75 75 PHE HD1 H 1 7.18 0.01 . 1 . . . . . . . . 4129 1 519 . 1 2 75 75 PHE HD2 H 1 7.18 0.01 . 1 . . . . . . . . 4129 1 520 . 1 2 75 75 PHE HE1 H 1 7.61 0.01 . 1 . . . . . . . . 4129 1 521 . 1 2 75 75 PHE HE2 H 1 7.61 0.01 . 1 . . . . . . . . 4129 1 522 . 1 2 75 75 PHE HZ H 1 7.58 0.01 . 1 . . . . . . . . 4129 1 523 . 1 2 75 75 PHE N N 15 121.6 0.1 . 1 . . . . . . . . 4129 1 524 . 1 2 76 76 ILE H H 1 8.65 0.01 . 1 . . . . . . . . 4129 1 525 . 1 2 76 76 ILE HA H 1 3.27 0.01 . 1 . . . . . . . . 4129 1 526 . 1 2 76 76 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 4129 1 527 . 1 2 76 76 ILE HG12 H 1 1.70 0.01 . 2 . . . . . . . . 4129 1 528 . 1 2 76 76 ILE HG21 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 529 . 1 2 76 76 ILE HG22 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 530 . 1 2 76 76 ILE HG23 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 531 . 1 2 76 76 ILE HD11 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 532 . 1 2 76 76 ILE HD12 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 533 . 1 2 76 76 ILE HD13 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 534 . 1 2 76 76 ILE N N 15 117.7 0.1 . 1 . . . . . . . . 4129 1 535 . 1 2 77 77 ASN H H 1 8.46 0.01 . 1 . . . . . . . . 4129 1 536 . 1 2 77 77 ASN HA H 1 4.49 0.01 . 1 . . . . . . . . 4129 1 537 . 1 2 77 77 ASN HB2 H 1 2.97 0.01 . 2 . . . . . . . . 4129 1 538 . 1 2 77 77 ASN HB3 H 1 2.86 0.01 . 2 . . . . . . . . 4129 1 539 . 1 2 77 77 ASN HD21 H 1 7.62 0.01 . 2 . . . . . . . . 4129 1 540 . 1 2 77 77 ASN HD22 H 1 6.92 0.01 . 2 . . . . . . . . 4129 1 541 . 1 2 77 77 ASN N N 15 115.9 0.1 . 1 . . . . . . . . 4129 1 542 . 1 2 77 77 ASN ND2 N 15 110.1 0.1 . 1 . . . . . . . . 4129 1 543 . 1 2 78 78 SER H H 1 8.39 0.01 . 1 . . . . . . . . 4129 1 544 . 1 2 78 78 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 4129 1 545 . 1 2 78 78 SER HB2 H 1 3.97 0.01 . 1 . . . . . . . . 4129 1 546 . 1 2 78 78 SER HB3 H 1 3.97 0.01 . 1 . . . . . . . . 4129 1 547 . 1 2 78 78 SER N N 15 114.7 0.1 . 1 . . . . . . . . 4129 1 548 . 1 2 79 79 MET H H 1 8.34 0.01 . 1 . . . . . . . . 4129 1 549 . 1 2 79 79 MET HA H 1 4.51 0.01 . 1 . . . . . . . . 4129 1 550 . 1 2 79 79 MET HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4129 1 551 . 1 2 79 79 MET HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4129 1 552 . 1 2 79 79 MET N N 15 119.2 0.1 . 1 . . . . . . . . 4129 1 553 . 1 2 80 80 LYS H H 1 8.00 0.01 . 1 . . . . . . . . 4129 1 554 . 1 2 80 80 LYS HA H 1 3.72 0.01 . 1 . . . . . . . . 4129 1 555 . 1 2 80 80 LYS HB2 H 1 1.88 0.01 . 2 . . . . . . . . 4129 1 556 . 1 2 80 80 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . 4129 1 557 . 1 2 80 80 LYS HD2 H 1 1.67 0.01 . 2 . . . . . . . . 4129 1 558 . 1 2 80 80 LYS N N 15 118.5 0.1 . 1 . . . . . . . . 4129 1 559 . 1 2 81 81 GLU H H 1 7.13 0.01 . 1 . . . . . . . . 4129 1 560 . 1 2 81 81 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4129 1 561 . 1 2 81 81 GLU HB2 H 1 2.16 0.01 . 2 . . . . . . . . 4129 1 562 . 1 2 81 81 GLU HG2 H 1 2.41 0.01 . 2 . . . . . . . . 4129 1 563 . 1 2 81 81 GLU HG3 H 1 2.35 0.01 . 2 . . . . . . . . 4129 1 564 . 1 2 81 81 GLU N N 15 113.8 0.1 . 1 . . . . . . . . 4129 1 565 . 1 2 82 82 MET H H 1 8.00 0.01 . 1 . . . . . . . . 4129 1 566 . 1 2 82 82 MET HA H 1 4.10 0.01 . 1 . . . . . . . . 4129 1 567 . 1 2 82 82 MET HB2 H 1 2.22 0.01 . 2 . . . . . . . . 4129 1 568 . 1 2 82 82 MET HG2 H 1 2.79 0.01 . 2 . . . . . . . . 4129 1 569 . 1 2 82 82 MET N N 15 116.7 0.1 . 1 . . . . . . . . 4129 1 570 . 1 2 83 83 VAL H H 1 8.37 0.01 . 1 . . . . . . . . 4129 1 571 . 1 2 83 83 VAL HA H 1 3.90 0.01 . 1 . . . . . . . . 4129 1 572 . 1 2 83 83 VAL HB H 1 2.45 0.01 . 1 . . . . . . . . 4129 1 573 . 1 2 83 83 VAL HG11 H 1 1.28 0.01 . 1 . . . . . . . . 4129 1 574 . 1 2 83 83 VAL HG12 H 1 1.28 0.01 . 1 . . . . . . . . 4129 1 575 . 1 2 83 83 VAL HG13 H 1 1.28 0.01 . 1 . . . . . . . . 4129 1 576 . 1 2 83 83 VAL HG21 H 1 0.97 0.01 . 1 . . . . . . . . 4129 1 577 . 1 2 83 83 VAL HG22 H 1 0.97 0.01 . 1 . . . . . . . . 4129 1 578 . 1 2 83 83 VAL HG23 H 1 0.97 0.01 . 1 . . . . . . . . 4129 1 579 . 1 2 83 83 VAL N N 15 109.3 0.1 . 1 . . . . . . . . 4129 1 580 . 1 2 84 84 LYS H H 1 6.95 0.01 . 1 . . . . . . . . 4129 1 581 . 1 2 84 84 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4129 1 582 . 1 2 84 84 LYS HB2 H 1 1.88 0.01 . 2 . . . . . . . . 4129 1 583 . 1 2 84 84 LYS HB3 H 1 1.78 0.01 . 2 . . . . . . . . 4129 1 584 . 1 2 84 84 LYS HG2 H 1 1.42 0.01 . 2 . . . . . . . . 4129 1 585 . 1 2 84 84 LYS N N 15 114.9 0.1 . 1 . . . . . . . . 4129 1 586 . 1 2 85 85 ASN H H 1 7.40 0.01 . 1 . . . . . . . . 4129 1 587 . 1 2 85 85 ASN HA H 1 5.16 0.01 . 1 . . . . . . . . 4129 1 588 . 1 2 85 85 ASN HB2 H 1 3.22 0.01 . 2 . . . . . . . . 4129 1 589 . 1 2 85 85 ASN HB3 H 1 2.83 0.01 . 2 . . . . . . . . 4129 1 590 . 1 2 85 85 ASN HD21 H 1 7.82 0.01 . 2 . . . . . . . . 4129 1 591 . 1 2 85 85 ASN HD22 H 1 7.14 0.01 . 2 . . . . . . . . 4129 1 592 . 1 2 85 85 ASN N N 15 117.7 0.1 . 1 . . . . . . . . 4129 1 593 . 1 2 85 85 ASN ND2 N 15 110.4 0.1 . 1 . . . . . . . . 4129 1 594 . 1 2 86 86 PRO HG2 H 1 2.13 0.01 . 2 . . . . . . . . 4129 1 595 . 1 2 86 86 PRO HG3 H 1 2.08 0.01 . 2 . . . . . . . . 4129 1 596 . 1 2 86 86 PRO HD2 H 1 4.13 0.01 . 2 . . . . . . . . 4129 1 597 . 1 2 86 86 PRO HD3 H 1 4.00 0.01 . 2 . . . . . . . . 4129 1 598 . 1 2 87 87 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 4129 1 599 . 1 2 87 87 GLU HA H 1 4.27 0.01 . 1 . . . . . . . . 4129 1 600 . 1 2 87 87 GLU HB2 H 1 2.19 0.01 . 2 . . . . . . . . 4129 1 601 . 1 2 87 87 GLU HB3 H 1 1.96 0.01 . 2 . . . . . . . . 4129 1 602 . 1 2 87 87 GLU HG2 H 1 2.38 0.01 . 2 . . . . . . . . 4129 1 603 . 1 2 87 87 GLU HG3 H 1 2.29 0.01 . 2 . . . . . . . . 4129 1 604 . 1 2 87 87 GLU N N 15 113.4 0.1 . 1 . . . . . . . . 4129 1 605 . 1 2 88 88 ALA H H 1 8.00 0.01 . 1 . . . . . . . . 4129 1 606 . 1 2 88 88 ALA HA H 1 4.52 0.01 . 1 . . . . . . . . 4129 1 607 . 1 2 88 88 ALA HB1 H 1 1.65 0.01 . 1 . . . . . . . . 4129 1 608 . 1 2 88 88 ALA HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4129 1 609 . 1 2 88 88 ALA HB3 H 1 1.65 0.01 . 1 . . . . . . . . 4129 1 610 . 1 2 88 88 ALA N N 15 119.8 0.1 . 1 . . . . . . . . 4129 1 611 . 1 2 89 89 LYS H H 1 7.36 0.01 . 1 . . . . . . . . 4129 1 612 . 1 2 89 89 LYS HA H 1 3.85 0.01 . 1 . . . . . . . . 4129 1 613 . 1 2 89 89 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4129 1 614 . 1 2 89 89 LYS HB3 H 1 1.81 0.01 . 2 . . . . . . . . 4129 1 615 . 1 2 89 89 LYS HG2 H 1 1.37 0.01 . 2 . . . . . . . . 4129 1 616 . 1 2 89 89 LYS HD2 H 1 1.68 0.01 . 2 . . . . . . . . 4129 1 617 . 1 2 89 89 LYS N N 15 120.2 0.1 . 1 . . . . . . . . 4129 1 618 . 1 2 90 90 SER H H 1 8.32 0.01 . 1 . . . . . . . . 4129 1 619 . 1 2 90 90 SER HA H 1 4.18 0.01 . 1 . . . . . . . . 4129 1 620 . 1 2 90 90 SER HB2 H 1 3.92 0.01 . 2 . . . . . . . . 4129 1 621 . 1 2 90 90 SER HB3 H 1 3.90 0.01 . 2 . . . . . . . . 4129 1 622 . 1 2 90 90 SER N N 15 109.3 0.1 . 1 . . . . . . . . 4129 1 623 . 1 2 91 91 VAL H H 1 7.44 0.01 . 1 . . . . . . . . 4129 1 624 . 1 2 91 91 VAL HA H 1 3.94 0.01 . 1 . . . . . . . . 4129 1 625 . 1 2 91 91 VAL HB H 1 2.31 0.01 . 1 . . . . . . . . 4129 1 626 . 1 2 91 91 VAL HG11 H 1 1.06 0.01 . 1 . . . . . . . . 4129 1 627 . 1 2 91 91 VAL HG12 H 1 1.06 0.01 . 1 . . . . . . . . 4129 1 628 . 1 2 91 91 VAL HG13 H 1 1.06 0.01 . 1 . . . . . . . . 4129 1 629 . 1 2 91 91 VAL HG21 H 1 1.11 0.01 . 1 . . . . . . . . 4129 1 630 . 1 2 91 91 VAL HG22 H 1 1.11 0.01 . 1 . . . . . . . . 4129 1 631 . 1 2 91 91 VAL HG23 H 1 1.11 0.01 . 1 . . . . . . . . 4129 1 632 . 1 2 91 91 VAL N N 15 121.2 0.1 . 1 . . . . . . . . 4129 1 633 . 1 2 92 92 VAL H H 1 7.66 0.01 . 1 . . . . . . . . 4129 1 634 . 1 2 92 92 VAL HA H 1 3.32 0.01 . 1 . . . . . . . . 4129 1 635 . 1 2 92 92 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . 4129 1 636 . 1 2 92 92 VAL HG11 H 1 0.74 0.01 . 1 . . . . . . . . 4129 1 637 . 1 2 92 92 VAL HG12 H 1 0.74 0.01 . 1 . . . . . . . . 4129 1 638 . 1 2 92 92 VAL HG13 H 1 0.74 0.01 . 1 . . . . . . . . 4129 1 639 . 1 2 92 92 VAL HG21 H 1 0.89 0.01 . 1 . . . . . . . . 4129 1 640 . 1 2 92 92 VAL HG22 H 1 0.89 0.01 . 1 . . . . . . . . 4129 1 641 . 1 2 92 92 VAL HG23 H 1 0.89 0.01 . 1 . . . . . . . . 4129 1 642 . 1 2 92 92 VAL N N 15 117.9 0.1 . 1 . . . . . . . . 4129 1 643 . 1 2 93 93 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 4129 1 644 . 1 2 93 93 GLU HA H 1 3.97 0.01 . 1 . . . . . . . . 4129 1 645 . 1 2 93 93 GLU HB2 H 1 2.01 0.01 . 2 . . . . . . . . 4129 1 646 . 1 2 93 93 GLU HB3 H 1 1.97 0.01 . 2 . . . . . . . . 4129 1 647 . 1 2 93 93 GLU HG2 H 1 2.50 0.01 . 2 . . . . . . . . 4129 1 648 . 1 2 93 93 GLU N N 15 110.6 0.1 . 1 . . . . . . . . 4129 1 649 . 1 2 94 94 GLY H H 1 7.27 0.01 . 1 . . . . . . . . 4129 1 650 . 1 2 94 94 GLY HA2 H 1 3.67 0.01 . 1 . . . . . . . . 4129 1 651 . 1 2 94 94 GLY HA3 H 1 3.31 0.01 . 1 . . . . . . . . 4129 1 652 . 1 2 94 94 GLY N N 15 107.0 0.1 . 1 . . . . . . . . 4129 1 653 . 1 2 95 95 PRO HA H 1 4.31 0.01 . 1 . . . . . . . . 4129 1 654 . 1 2 95 95 PRO HG2 H 1 3.33 0.01 . 2 . . . . . . . . 4129 1 655 . 1 2 95 95 PRO HG3 H 1 3.10 0.01 . 2 . . . . . . . . 4129 1 656 . 1 2 96 96 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 4129 1 657 . 1 2 96 96 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 4129 1 658 . 1 2 96 96 LEU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 4129 1 659 . 1 2 96 96 LEU HG H 1 1.56 0.01 . 1 . . . . . . . . 4129 1 660 . 1 2 96 96 LEU HD11 H 1 1.15 0.01 . 2 . . . . . . . . 4129 1 661 . 1 2 96 96 LEU HD12 H 1 1.15 0.01 . 2 . . . . . . . . 4129 1 662 . 1 2 96 96 LEU HD13 H 1 1.15 0.01 . 2 . . . . . . . . 4129 1 663 . 1 2 96 96 LEU HD21 H 1 1.12 0.01 . 2 . . . . . . . . 4129 1 664 . 1 2 96 96 LEU HD22 H 1 1.12 0.01 . 2 . . . . . . . . 4129 1 665 . 1 2 96 96 LEU HD23 H 1 1.12 0.01 . 2 . . . . . . . . 4129 1 666 . 1 2 96 96 LEU N N 15 112.7 0.1 . 1 . . . . . . . . 4129 1 667 . 1 2 97 97 PRO HD2 H 1 3.75 0.01 . 2 . . . . . . . . 4129 1 668 . 1 2 98 98 LEU H H 1 6.87 0.01 . 1 . . . . . . . . 4129 1 669 . 1 2 98 98 LEU HA H 1 4.18 0.01 . 1 . . . . . . . . 4129 1 670 . 1 2 98 98 LEU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4129 1 671 . 1 2 98 98 LEU HG H 1 1.75 0.01 . 1 . . . . . . . . 4129 1 672 . 1 2 98 98 LEU HD11 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 673 . 1 2 98 98 LEU HD12 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 674 . 1 2 98 98 LEU HD13 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 675 . 1 2 98 98 LEU HD21 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 676 . 1 2 98 98 LEU HD22 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 677 . 1 2 98 98 LEU HD23 H 1 1.14 0.01 . 1 . . . . . . . . 4129 1 678 . 1 2 98 98 LEU N N 15 115.4 0.1 . 1 . . . . . . . . 4129 1 679 . 1 2 99 99 PHE H H 1 8.21 0.01 . 1 . . . . . . . . 4129 1 680 . 1 2 99 99 PHE HA H 1 4.21 0.01 . 1 . . . . . . . . 4129 1 681 . 1 2 99 99 PHE HB2 H 1 3.55 0.01 . 2 . . . . . . . . 4129 1 682 . 1 2 99 99 PHE HB3 H 1 3.21 0.01 . 2 . . . . . . . . 4129 1 683 . 1 2 99 99 PHE HD1 H 1 7.56 0.01 . 1 . . . . . . . . 4129 1 684 . 1 2 99 99 PHE HD2 H 1 7.56 0.01 . 1 . . . . . . . . 4129 1 685 . 1 2 99 99 PHE HE1 H 1 7.73 0.01 . 1 . . . . . . . . 4129 1 686 . 1 2 99 99 PHE HE2 H 1 7.73 0.01 . 1 . . . . . . . . 4129 1 687 . 1 2 99 99 PHE HZ H 1 7.70 0.01 . 1 . . . . . . . . 4129 1 688 . 1 2 99 99 PHE N N 15 114.9 0.1 . 1 . . . . . . . . 4129 1 689 . 1 2 100 100 PHE H H 1 8.24 0.01 . 1 . . . . . . . . 4129 1 690 . 1 2 100 100 PHE HA H 1 4.32 0.01 . 1 . . . . . . . . 4129 1 691 . 1 2 100 100 PHE HB2 H 1 3.11 0.01 . 2 . . . . . . . . 4129 1 692 . 1 2 100 100 PHE HB3 H 1 3.06 0.01 . 2 . . . . . . . . 4129 1 693 . 1 2 100 100 PHE HD1 H 1 6.47 0.01 . 1 . . . . . . . . 4129 1 694 . 1 2 100 100 PHE HD2 H 1 6.47 0.01 . 1 . . . . . . . . 4129 1 695 . 1 2 100 100 PHE HE1 H 1 6.88 0.01 . 1 . . . . . . . . 4129 1 696 . 1 2 100 100 PHE HE2 H 1 6.88 0.01 . 1 . . . . . . . . 4129 1 697 . 1 2 100 100 PHE HZ H 1 7.14 0.01 . 1 . . . . . . . . 4129 1 698 . 1 2 100 100 PHE N N 15 116.1 0.1 . 1 . . . . . . . . 4129 1 699 . 1 2 101 101 ARG H H 1 7.92 0.01 . 1 . . . . . . . . 4129 1 700 . 1 2 101 101 ARG HA H 1 4.02 0.01 . 1 . . . . . . . . 4129 1 701 . 1 2 101 101 ARG HB2 H 1 1.90 0.01 . 2 . . . . . . . . 4129 1 702 . 1 2 101 101 ARG HG2 H 1 1.78 0.01 . 2 . . . . . . . . 4129 1 703 . 1 2 101 101 ARG N N 15 114.0 0.1 . 1 . . . . . . . . 4129 1 704 . 1 2 102 102 ALA H H 1 7.67 0.01 . 1 . . . . . . . . 4129 1 705 . 1 2 102 102 ALA HA H 1 3.75 0.01 . 1 . . . . . . . . 4129 1 706 . 1 2 102 102 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4129 1 707 . 1 2 102 102 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4129 1 708 . 1 2 102 102 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4129 1 709 . 1 2 102 102 ALA N N 15 116.4 0.1 . 1 . . . . . . . . 4129 1 710 . 1 2 103 103 VAL H H 1 7.55 0.01 . 1 . . . . . . . . 4129 1 711 . 1 2 103 103 VAL HA H 1 3.57 0.01 . 1 . . . . . . . . 4129 1 712 . 1 2 103 103 VAL HB H 1 1.59 0.01 . 1 . . . . . . . . 4129 1 713 . 1 2 103 103 VAL HG11 H 1 0.80 0.01 . 1 . . . . . . . . 4129 1 714 . 1 2 103 103 VAL HG12 H 1 0.80 0.01 . 1 . . . . . . . . 4129 1 715 . 1 2 103 103 VAL HG13 H 1 0.80 0.01 . 1 . . . . . . . . 4129 1 716 . 1 2 103 103 VAL HG21 H 1 0.38 0.01 . 1 . . . . . . . . 4129 1 717 . 1 2 103 103 VAL HG22 H 1 0.38 0.01 . 1 . . . . . . . . 4129 1 718 . 1 2 103 103 VAL HG23 H 1 0.38 0.01 . 1 . . . . . . . . 4129 1 719 . 1 2 103 103 VAL N N 15 114.0 0.1 . 1 . . . . . . . . 4129 1 720 . 1 2 104 104 ASP H H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 721 . 1 2 104 104 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4129 1 722 . 1 2 104 104 ASP HB2 H 1 2.57 0.01 . 2 . . . . . . . . 4129 1 723 . 1 2 104 104 ASP HB3 H 1 1.73 0.01 . 2 . . . . . . . . 4129 1 724 . 1 2 104 104 ASP N N 15 116.2 0.1 . 1 . . . . . . . . 4129 1 725 . 1 2 105 105 THR H H 1 8.07 0.01 . 1 . . . . . . . . 4129 1 726 . 1 2 105 105 THR HA H 1 4.48 0.01 . 1 . . . . . . . . 4129 1 727 . 1 2 105 105 THR HB H 1 4.32 0.01 . 1 . . . . . . . . 4129 1 728 . 1 2 105 105 THR HG21 H 1 1.30 0.01 . 1 . . . . . . . . 4129 1 729 . 1 2 105 105 THR HG22 H 1 1.30 0.01 . 1 . . . . . . . . 4129 1 730 . 1 2 105 105 THR HG23 H 1 1.30 0.01 . 1 . . . . . . . . 4129 1 731 . 1 2 105 105 THR N N 15 117.5 0.1 . 1 . . . . . . . . 4129 1 732 . 1 2 106 106 ASN H H 1 7.69 0.01 . 1 . . . . . . . . 4129 1 733 . 1 2 106 106 ASN HA H 1 4.81 0.01 . 1 . . . . . . . . 4129 1 734 . 1 2 106 106 ASN HB2 H 1 2.57 0.01 . 2 . . . . . . . . 4129 1 735 . 1 2 106 106 ASN N N 15 113.5 0.1 . 1 . . . . . . . . 4129 1 736 . 1 2 107 107 GLU H H 1 7.69 0.01 . 1 . . . . . . . . 4129 1 737 . 1 2 107 107 GLU HA H 1 3.88 0.01 . 1 . . . . . . . . 4129 1 738 . 1 2 107 107 GLU HB2 H 1 2.19 0.01 . 2 . . . . . . . . 4129 1 739 . 1 2 107 107 GLU HB3 H 1 2.04 0.01 . 2 . . . . . . . . 4129 1 740 . 1 2 107 107 GLU N N 15 114.4 0.1 . 1 . . . . . . . . 4129 1 741 . 1 2 108 108 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 4129 1 742 . 1 2 108 108 ASP HA H 1 4.73 0.01 . 1 . . . . . . . . 4129 1 743 . 1 2 108 108 ASP N N 15 116.9 0.1 . 1 . . . . . . . . 4129 1 744 . 1 2 109 109 ASN H H 1 10.27 0.01 . 1 . . . . . . . . 4129 1 745 . 1 2 109 109 ASN HA H 1 4.32 0.01 . 1 . . . . . . . . 4129 1 746 . 1 2 109 109 ASN HB2 H 1 3.12 0.01 . 2 . . . . . . . . 4129 1 747 . 1 2 109 109 ASN N N 15 115.1 0.1 . 1 . . . . . . . . 4129 1 748 . 1 2 110 110 ASN H H 1 8.01 0.01 . 1 . . . . . . . . 4129 1 749 . 1 2 110 110 ASN HA H 1 5.61 0.01 . 1 . . . . . . . . 4129 1 750 . 1 2 110 110 ASN HB2 H 1 2.19 0.01 . 1 . . . . . . . . 4129 1 751 . 1 2 110 110 ASN HB3 H 1 2.50 0.01 . 1 . . . . . . . . 4129 1 752 . 1 2 110 110 ASN HD21 H 1 6.88 0.01 . 2 . . . . . . . . 4129 1 753 . 1 2 110 110 ASN HD22 H 1 6.65 0.01 . 2 . . . . . . . . 4129 1 754 . 1 2 110 110 ASN N N 15 112.6 0.1 . 1 . . . . . . . . 4129 1 755 . 1 2 110 110 ASN ND2 N 15 111.8 0.1 . 1 . . . . . . . . 4129 1 756 . 1 2 111 111 ILE H H 1 9.67 0.01 . 1 . . . . . . . . 4129 1 757 . 1 2 111 111 ILE HA H 1 4.98 0.01 . 1 . . . . . . . . 4129 1 758 . 1 2 111 111 ILE HB H 1 1.70 0.01 . 1 . . . . . . . . 4129 1 759 . 1 2 111 111 ILE HG12 H 1 0.64 0.01 . 2 . . . . . . . . 4129 1 760 . 1 2 111 111 ILE HG13 H 1 0.22 0.01 . 2 . . . . . . . . 4129 1 761 . 1 2 111 111 ILE HG21 H 1 1.18 0.01 . 1 . . . . . . . . 4129 1 762 . 1 2 111 111 ILE HG22 H 1 1.18 0.01 . 1 . . . . . . . . 4129 1 763 . 1 2 111 111 ILE HG23 H 1 1.18 0.01 . 1 . . . . . . . . 4129 1 764 . 1 2 111 111 ILE HD11 H 1 -0.02 0.01 . 1 . . . . . . . . 4129 1 765 . 1 2 111 111 ILE HD12 H 1 -0.02 0.01 . 1 . . . . . . . . 4129 1 766 . 1 2 111 111 ILE HD13 H 1 -0.02 0.01 . 1 . . . . . . . . 4129 1 767 . 1 2 111 111 ILE N N 15 123.1 0.1 . 1 . . . . . . . . 4129 1 768 . 1 2 112 112 SER H H 1 9.12 0.01 . 1 . . . . . . . . 4129 1 769 . 1 2 112 112 SER HA H 1 4.99 0.01 . 1 . . . . . . . . 4129 1 770 . 1 2 112 112 SER HB2 H 1 4.49 0.01 . 2 . . . . . . . . 4129 1 771 . 1 2 112 112 SER HB3 H 1 3.91 0.01 . 2 . . . . . . . . 4129 1 772 . 1 2 112 112 SER N N 15 122.6 0.1 . 1 . . . . . . . . 4129 1 773 . 1 2 113 113 ARG H H 1 9.09 0.01 . 1 . . . . . . . . 4129 1 774 . 1 2 113 113 ARG HA H 1 3.31 0.01 . 1 . . . . . . . . 4129 1 775 . 1 2 113 113 ARG HB2 H 1 1.39 0.01 . 2 . . . . . . . . 4129 1 776 . 1 2 113 113 ARG HB3 H 1 1.04 0.01 . 2 . . . . . . . . 4129 1 777 . 1 2 113 113 ARG HG2 H 1 -0.06 0.01 . 2 . . . . . . . . 4129 1 778 . 1 2 113 113 ARG HG3 H 1 2.82 0.01 . 2 . . . . . . . . 4129 1 779 . 1 2 113 113 ARG N N 15 119.3 0.1 . 1 . . . . . . . . 4129 1 780 . 1 2 114 114 ASP H H 1 8.43 0.01 . 1 . . . . . . . . 4129 1 781 . 1 2 114 114 ASP HA H 1 4.40 0.01 . 1 . . . . . . . . 4129 1 782 . 1 2 114 114 ASP HB2 H 1 2.63 0.01 . 2 . . . . . . . . 4129 1 783 . 1 2 114 114 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 4129 1 784 . 1 2 114 114 ASP N N 15 116.8 0.1 . 1 . . . . . . . . 4129 1 785 . 1 2 115 115 GLU H H 1 7.66 0.01 . 1 . . . . . . . . 4129 1 786 . 1 2 115 115 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4129 1 787 . 1 2 115 115 GLU HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4129 1 788 . 1 2 115 115 GLU HG2 H 1 2.49 0.01 . 2 . . . . . . . . 4129 1 789 . 1 2 115 115 GLU HG3 H 1 2.24 0.01 . 2 . . . . . . . . 4129 1 790 . 1 2 115 115 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 4129 1 791 . 1 2 116 116 TYR H H 1 8.78 0.01 . 1 . . . . . . . . 4129 1 792 . 1 2 116 116 TYR HA H 1 4.10 0.01 . 1 . . . . . . . . 4129 1 793 . 1 2 116 116 TYR HB2 H 1 3.23 0.01 . 2 . . . . . . . . 4129 1 794 . 1 2 116 116 TYR HB3 H 1 3.04 0.01 . 2 . . . . . . . . 4129 1 795 . 1 2 116 116 TYR HD1 H 1 6.81 0.01 . 1 . . . . . . . . 4129 1 796 . 1 2 116 116 TYR HD2 H 1 6.81 0.01 . 1 . . . . . . . . 4129 1 797 . 1 2 116 116 TYR HE1 H 1 6.38 0.01 . 1 . . . . . . . . 4129 1 798 . 1 2 116 116 TYR HE2 H 1 6.38 0.01 . 1 . . . . . . . . 4129 1 799 . 1 2 116 116 TYR N N 15 120.5 0.1 . 1 . . . . . . . . 4129 1 800 . 1 2 117 117 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 4129 1 801 . 1 2 117 117 GLY HA2 H 1 3.58 0.01 . 1 . . . . . . . . 4129 1 802 . 1 2 117 117 GLY HA3 H 1 4.05 0.01 . 1 . . . . . . . . 4129 1 803 . 1 2 117 117 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 4129 1 804 . 1 2 118 118 ILE H H 1 7.66 0.01 . 1 . . . . . . . . 4129 1 805 . 1 2 118 118 ILE HA H 1 3.88 0.01 . 1 . . . . . . . . 4129 1 806 . 1 2 118 118 ILE HB H 1 2.05 0.01 . 1 . . . . . . . . 4129 1 807 . 1 2 118 118 ILE HG21 H 1 0.92 0.01 . 1 . . . . . . . . 4129 1 808 . 1 2 118 118 ILE HG22 H 1 0.92 0.01 . 1 . . . . . . . . 4129 1 809 . 1 2 118 118 ILE HG23 H 1 0.92 0.01 . 1 . . . . . . . . 4129 1 810 . 1 2 118 118 ILE HD11 H 1 1.42 0.01 . 1 . . . . . . . . 4129 1 811 . 1 2 118 118 ILE HD12 H 1 1.42 0.01 . 1 . . . . . . . . 4129 1 812 . 1 2 118 118 ILE HD13 H 1 1.42 0.01 . 1 . . . . . . . . 4129 1 813 . 1 2 118 118 ILE N N 15 119.8 0.1 . 1 . . . . . . . . 4129 1 814 . 1 2 119 119 PHE H H 1 7.60 0.01 . 1 . . . . . . . . 4129 1 815 . 1 2 119 119 PHE HA H 1 4.32 0.01 . 1 . . . . . . . . 4129 1 816 . 1 2 119 119 PHE HB2 H 1 3.47 0.01 . 2 . . . . . . . . 4129 1 817 . 1 2 119 119 PHE HB3 H 1 3.31 0.01 . 2 . . . . . . . . 4129 1 818 . 1 2 119 119 PHE HD1 H 1 6.84 0.01 . 1 . . . . . . . . 4129 1 819 . 1 2 119 119 PHE HD2 H 1 6.84 0.01 . 1 . . . . . . . . 4129 1 820 . 1 2 119 119 PHE HE1 H 1 7.14 0.01 . 1 . . . . . . . . 4129 1 821 . 1 2 119 119 PHE HE2 H 1 7.14 0.01 . 1 . . . . . . . . 4129 1 822 . 1 2 119 119 PHE HZ H 1 7.06 0.01 . 1 . . . . . . . . 4129 1 823 . 1 2 119 119 PHE N N 15 120.0 0.1 . 1 . . . . . . . . 4129 1 824 . 1 2 120 120 PHE H H 1 8.27 0.01 . 1 . . . . . . . . 4129 1 825 . 1 2 120 120 PHE HA H 1 3.66 0.01 . 1 . . . . . . . . 4129 1 826 . 1 2 120 120 PHE HB2 H 1 3.06 0.01 . 2 . . . . . . . . 4129 1 827 . 1 2 120 120 PHE HB3 H 1 2.58 0.01 . 2 . . . . . . . . 4129 1 828 . 1 2 120 120 PHE HD1 H 1 6.58 0.01 . 1 . . . . . . . . 4129 1 829 . 1 2 120 120 PHE HD2 H 1 6.58 0.01 . 1 . . . . . . . . 4129 1 830 . 1 2 120 120 PHE HE1 H 1 6.94 0.01 . 1 . . . . . . . . 4129 1 831 . 1 2 120 120 PHE HE2 H 1 6.94 0.01 . 1 . . . . . . . . 4129 1 832 . 1 2 120 120 PHE HZ H 1 7.05 0.01 . 1 . . . . . . . . 4129 1 833 . 1 2 120 120 PHE N N 15 118.2 0.1 . 1 . . . . . . . . 4129 1 834 . 1 2 121 121 GLY H H 1 8.11 0.01 . 1 . . . . . . . . 4129 1 835 . 1 2 121 121 GLY HA2 H 1 4.16 0.01 . 2 . . . . . . . . 4129 1 836 . 1 2 121 121 GLY HA3 H 1 3.91 0.01 . 2 . . . . . . . . 4129 1 837 . 1 2 121 121 GLY N N 15 103.7 0.1 . 1 . . . . . . . . 4129 1 838 . 1 2 122 122 MET H H 1 8.22 0.01 . 1 . . . . . . . . 4129 1 839 . 1 2 122 122 MET HA H 1 4.24 0.01 . 1 . . . . . . . . 4129 1 840 . 1 2 122 122 MET HB2 H 1 2.08 0.01 . 2 . . . . . . . . 4129 1 841 . 1 2 122 122 MET HB3 H 1 1.99 0.01 . 2 . . . . . . . . 4129 1 842 . 1 2 122 122 MET HG2 H 1 2.30 0.01 . 2 . . . . . . . . 4129 1 843 . 1 2 122 122 MET N N 15 122.7 0.1 . 1 . . . . . . . . 4129 1 844 . 1 2 123 123 LEU H H 1 7.23 0.01 . 1 . . . . . . . . 4129 1 845 . 1 2 123 123 LEU HA H 1 4.26 0.01 . 1 . . . . . . . . 4129 1 846 . 1 2 123 123 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4129 1 847 . 1 2 123 123 LEU HB3 H 1 1.32 0.01 . 2 . . . . . . . . 4129 1 848 . 1 2 123 123 LEU HG H 1 1.46 0.01 . 1 . . . . . . . . 4129 1 849 . 1 2 123 123 LEU HD11 H 1 0.20 0.01 . 1 . . . . . . . . 4129 1 850 . 1 2 123 123 LEU HD12 H 1 0.20 0.01 . 1 . . . . . . . . 4129 1 851 . 1 2 123 123 LEU HD13 H 1 0.20 0.01 . 1 . . . . . . . . 4129 1 852 . 1 2 123 123 LEU HD21 H 1 0.73 0.01 . 1 . . . . . . . . 4129 1 853 . 1 2 123 123 LEU HD22 H 1 0.73 0.01 . 1 . . . . . . . . 4129 1 854 . 1 2 123 123 LEU HD23 H 1 0.73 0.01 . 1 . . . . . . . . 4129 1 855 . 1 2 123 123 LEU N N 15 114.2 0.01 . 1 . . . . . . . . 4129 1 856 . 1 2 124 124 GLY H H 1 7.77 0.01 . 1 . . . . . . . . 4129 1 857 . 1 2 124 124 GLY HA2 H 1 4.10 0.01 . 2 . . . . . . . . 4129 1 858 . 1 2 124 124 GLY HA3 H 1 3.69 0.01 . 2 . . . . . . . . 4129 1 859 . 1 2 124 124 GLY N N 15 104.4 0.1 . 1 . . . . . . . . 4129 1 860 . 1 2 125 125 LEU H H 1 7.70 0.01 . 1 . . . . . . . . 4129 1 861 . 1 2 125 125 LEU HA H 1 4.43 0.01 . 1 . . . . . . . . 4129 1 862 . 1 2 125 125 LEU HB2 H 1 1.36 0.01 . 2 . . . . . . . . 4129 1 863 . 1 2 125 125 LEU HG H 1 1.16 0.01 . 1 . . . . . . . . 4129 1 864 . 1 2 125 125 LEU HD11 H 1 0.59 0.01 . 2 . . . . . . . . 4129 1 865 . 1 2 125 125 LEU HD12 H 1 0.59 0.01 . 2 . . . . . . . . 4129 1 866 . 1 2 125 125 LEU HD13 H 1 0.59 0.01 . 2 . . . . . . . . 4129 1 867 . 1 2 125 125 LEU HD21 H 1 0.06 0.01 . 2 . . . . . . . . 4129 1 868 . 1 2 125 125 LEU HD22 H 1 0.06 0.01 . 2 . . . . . . . . 4129 1 869 . 1 2 125 125 LEU HD23 H 1 0.06 0.01 . 2 . . . . . . . . 4129 1 870 . 1 2 125 125 LEU N N 15 118.9 0.1 . 1 . . . . . . . . 4129 1 871 . 1 2 126 126 ASP H H 1 8.03 0.01 . 1 . . . . . . . . 4129 1 872 . 1 2 126 126 ASP HA H 1 4.62 0.01 . 1 . . . . . . . . 4129 1 873 . 1 2 126 126 ASP HB2 H 1 2.74 0.01 . 2 . . . . . . . . 4129 1 874 . 1 2 126 126 ASP N N 15 118.9 0.1 . 1 . . . . . . . . 4129 1 875 . 1 2 127 127 LYS H H 1 8.76 0.01 . 1 . . . . . . . . 4129 1 876 . 1 2 127 127 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4129 1 877 . 1 2 127 127 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4129 1 878 . 1 2 127 127 LYS HG2 H 1 1.56 0.01 . 1 . . . . . . . . 4129 1 879 . 1 2 127 127 LYS N N 15 123.9 0.1 . 1 . . . . . . . . 4129 1 880 . 1 2 128 128 THR H H 1 8.76 0.01 . 1 . . . . . . . . 4129 1 881 . 1 2 128 128 THR HA H 1 4.16 0.01 . 1 . . . . . . . . 4129 1 882 . 1 2 128 128 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 4129 1 883 . 1 2 128 128 THR HG21 H 1 1.34 0.01 . 1 . . . . . . . . 4129 1 884 . 1 2 128 128 THR HG22 H 1 1.34 0.01 . 1 . . . . . . . . 4129 1 885 . 1 2 128 128 THR HG23 H 1 1.34 0.01 . 1 . . . . . . . . 4129 1 886 . 1 2 128 128 THR N N 15 110.7 0.1 . 1 . . . . . . . . 4129 1 887 . 1 2 129 129 MET H H 1 8.08 0.01 . 1 . . . . . . . . 4129 1 888 . 1 2 129 129 MET HA H 1 4.16 0.01 . 1 . . . . . . . . 4129 1 889 . 1 2 129 129 MET HB2 H 1 2.32 0.01 . 2 . . . . . . . . 4129 1 890 . 1 2 129 129 MET HG2 H 1 2.77 0.01 . 2 . . . . . . . . 4129 1 891 . 1 2 129 129 MET HG3 H 1 2.60 0.01 . 2 . . . . . . . . 4129 1 892 . 1 2 129 129 MET N N 15 117.1 0.1 . 1 . . . . . . . . 4129 1 893 . 1 2 130 130 ALA H H 1 7.38 0.01 . 1 . . . . . . . . 4129 1 894 . 1 2 130 130 ALA HA H 1 3.68 0.01 . 1 . . . . . . . . 4129 1 895 . 1 2 130 130 ALA HB1 H 1 1.17 0.01 . 1 . . . . . . . . 4129 1 896 . 1 2 130 130 ALA HB2 H 1 1.17 0.01 . 1 . . . . . . . . 4129 1 897 . 1 2 130 130 ALA HB3 H 1 1.17 0.01 . 1 . . . . . . . . 4129 1 898 . 1 2 130 130 ALA N N 15 121.3 0.1 . 1 . . . . . . . . 4129 1 899 . 1 2 131 131 PRO HA H 1 4.20 0.01 . 1 . . . . . . . . 4129 1 900 . 1 2 131 131 PRO HB2 H 1 1.81 0.01 . 2 . . . . . . . . 4129 1 901 . 1 2 131 131 PRO HD2 H 1 3.52 0.01 . 2 . . . . . . . . 4129 1 902 . 1 2 131 131 PRO HD3 H 1 3.71 0.01 . 2 . . . . . . . . 4129 1 903 . 1 2 132 132 ALA H H 1 7.56 0.01 . 1 . . . . . . . . 4129 1 904 . 1 2 132 132 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 4129 1 905 . 1 2 132 132 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 4129 1 906 . 1 2 132 132 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4129 1 907 . 1 2 132 132 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4129 1 908 . 1 2 132 132 ALA N N 15 114.3 0.1 . 1 . . . . . . . . 4129 1 909 . 1 2 133 133 SER H H 1 7.14 0.01 . 1 . . . . . . . . 4129 1 910 . 1 2 133 133 SER HA H 1 4.18 0.01 . 1 . . . . . . . . 4129 1 911 . 1 2 133 133 SER HB2 H 1 3.97 0.01 . 1 . . . . . . . . 4129 1 912 . 1 2 133 133 SER HB3 H 1 3.97 0.01 . 1 . . . . . . . . 4129 1 913 . 1 2 133 133 SER N N 15 112.8 0.1 . 1 . . . . . . . . 4129 1 914 . 1 2 134 134 PHE H H 1 8.29 0.01 . 1 . . . . . . . . 4129 1 915 . 1 2 134 134 PHE HA H 1 4.60 0.01 . 1 . . . . . . . . 4129 1 916 . 1 2 134 134 PHE HB2 H 1 2.97 0.01 . 2 . . . . . . . . 4129 1 917 . 1 2 134 134 PHE HB3 H 1 2.51 0.01 . 2 . . . . . . . . 4129 1 918 . 1 2 134 134 PHE HD1 H 1 6.71 0.01 . 1 . . . . . . . . 4129 1 919 . 1 2 134 134 PHE HD2 H 1 6.71 0.01 . 1 . . . . . . . . 4129 1 920 . 1 2 134 134 PHE HE1 H 1 6.81 0.01 . 1 . . . . . . . . 4129 1 921 . 1 2 134 134 PHE HE2 H 1 6.81 0.01 . 1 . . . . . . . . 4129 1 922 . 1 2 134 134 PHE HZ H 1 7.02 0.01 . 1 . . . . . . . . 4129 1 923 . 1 2 134 134 PHE N N 15 121.2 0.1 . 1 . . . . . . . . 4129 1 924 . 1 2 135 135 ASP H H 1 8.83 0.01 . 1 . . . . . . . . 4129 1 925 . 1 2 135 135 ASP HA H 1 4.36 0.01 . 1 . . . . . . . . 4129 1 926 . 1 2 135 135 ASP HB2 H 1 2.64 0.01 . 2 . . . . . . . . 4129 1 927 . 1 2 135 135 ASP N N 15 114.8 0.01 . 1 . . . . . . . . 4129 1 928 . 1 2 136 136 ALA H H 1 6.98 0.01 . 1 . . . . . . . . 4129 1 929 . 1 2 136 136 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 4129 1 930 . 1 2 136 136 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 4129 1 931 . 1 2 136 136 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 4129 1 932 . 1 2 136 136 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 4129 1 933 . 1 2 136 136 ALA N N 15 117.9 0.1 . 1 . . . . . . . . 4129 1 934 . 1 2 137 137 ILE H H 1 7.10 0.01 . 1 . . . . . . . . 4129 1 935 . 1 2 137 137 ILE HA H 1 3.64 0.01 . 1 . . . . . . . . 4129 1 936 . 1 2 137 137 ILE HB H 1 1.52 0.01 . 1 . . . . . . . . 4129 1 937 . 1 2 137 137 ILE HG12 H 1 1.89 0.01 . 1 . . . . . . . . 4129 1 938 . 1 2 137 137 ILE HG13 H 1 0.72 0.01 . 1 . . . . . . . . 4129 1 939 . 1 2 137 137 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 940 . 1 2 137 137 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 941 . 1 2 137 137 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 942 . 1 2 137 137 ILE HD11 H 1 0.38 0.01 . 1 . . . . . . . . 4129 1 943 . 1 2 137 137 ILE HD12 H 1 0.38 0.01 . 1 . . . . . . . . 4129 1 944 . 1 2 137 137 ILE HD13 H 1 0.38 0.01 . 1 . . . . . . . . 4129 1 945 . 1 2 137 137 ILE N N 15 115.8 0.1 . 1 . . . . . . . . 4129 1 946 . 1 2 138 138 ASP H H 1 7.56 0.01 . 1 . . . . . . . . 4129 1 947 . 1 2 138 138 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4129 1 948 . 1 2 138 138 ASP HB2 H 1 2.73 0.01 . 1 . . . . . . . . 4129 1 949 . 1 2 138 138 ASP HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4129 1 950 . 1 2 138 138 ASP N N 15 117.1 0.1 . 1 . . . . . . . . 4129 1 951 . 1 2 139 139 THR H H 1 8.30 0.01 . 1 . . . . . . . . 4129 1 952 . 1 2 139 139 THR HA H 1 4.05 0.01 . 1 . . . . . . . . 4129 1 953 . 1 2 139 139 THR HG21 H 1 1.29 0.01 . 1 . . . . . . . . 4129 1 954 . 1 2 139 139 THR HG22 H 1 1.29 0.01 . 1 . . . . . . . . 4129 1 955 . 1 2 139 139 THR HG23 H 1 1.29 0.01 . 1 . . . . . . . . 4129 1 956 . 1 2 139 139 THR N N 15 116.7 0.1 . 1 . . . . . . . . 4129 1 957 . 1 2 140 140 ASN H H 1 7.74 0.01 . 1 . . . . . . . . 4129 1 958 . 1 2 140 140 ASN HA H 1 4.86 0.01 . 1 . . . . . . . . 4129 1 959 . 1 2 140 140 ASN HB2 H 1 3.28 0.01 . 2 . . . . . . . . 4129 1 960 . 1 2 140 140 ASN HB3 H 1 2.85 0.01 . 2 . . . . . . . . 4129 1 961 . 1 2 140 140 ASN HD21 H 1 7.75 0.01 . 2 . . . . . . . . 4129 1 962 . 1 2 140 140 ASN HD22 H 1 6.62 0.01 . 2 . . . . . . . . 4129 1 963 . 1 2 140 140 ASN N N 15 114.2 0.1 . 1 . . . . . . . . 4129 1 964 . 1 2 140 140 ASN ND2 N 15 110.2 0.1 . 1 . . . . . . . . 4129 1 965 . 1 2 141 141 ASN H H 1 7.83 0.01 . 1 . . . . . . . . 4129 1 966 . 1 2 141 141 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 4129 1 967 . 1 2 141 141 ASN HB2 H 1 3.00 0.01 . 2 . . . . . . . . 4129 1 968 . 1 2 141 141 ASN HB3 H 1 2.72 0.01 . 2 . . . . . . . . 4129 1 969 . 1 2 141 141 ASN HD21 H 1 7.42 0.01 . 2 . . . . . . . . 4129 1 970 . 1 2 141 141 ASN HD22 H 1 6.64 0.01 . 2 . . . . . . . . 4129 1 971 . 1 2 141 141 ASN N N 15 113.0 0.1 . 1 . . . . . . . . 4129 1 972 . 1 2 141 141 ASN ND2 N 15 109.9 0.1 . 1 . . . . . . . . 4129 1 973 . 1 2 142 142 ASP H H 1 8.32 0.01 . 1 . . . . . . . . 4129 1 974 . 1 2 142 142 ASP HA H 1 4.38 0.01 . 1 . . . . . . . . 4129 1 975 . 1 2 142 142 ASP HB2 H 1 3.01 0.01 . 1 . . . . . . . . 4129 1 976 . 1 2 142 142 ASP HB3 H 1 3.01 0.01 . 1 . . . . . . . . 4129 1 977 . 1 2 142 142 ASP N N 15 115.9 0.1 . 1 . . . . . . . . 4129 1 978 . 1 2 143 143 GLY H H 1 10.46 0.01 . 1 . . . . . . . . 4129 1 979 . 1 2 143 143 GLY HA2 H 1 4.13 0.01 . 2 . . . . . . . . 4129 1 980 . 1 2 143 143 GLY HA3 H 1 3.60 0.01 . 2 . . . . . . . . 4129 1 981 . 1 2 143 143 GLY N N 15 111.4 0.1 . 1 . . . . . . . . 4129 1 982 . 1 2 144 144 LEU H H 1 7.92 0.01 . 1 . . . . . . . . 4129 1 983 . 1 2 144 144 LEU HA H 1 5.08 0.01 . 1 . . . . . . . . 4129 1 984 . 1 2 144 144 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4129 1 985 . 1 2 144 144 LEU HB3 H 1 1.42 0.01 . 2 . . . . . . . . 4129 1 986 . 1 2 144 144 LEU HG H 1 1.03 0.01 . 1 . . . . . . . . 4129 1 987 . 1 2 144 144 LEU HD11 H 1 0.83 0.01 . 1 . . . . . . . . 4129 1 988 . 1 2 144 144 LEU HD12 H 1 0.83 0.01 . 1 . . . . . . . . 4129 1 989 . 1 2 144 144 LEU HD13 H 1 0.83 0.01 . 1 . . . . . . . . 4129 1 990 . 1 2 144 144 LEU HD21 H 1 0.74 0.01 . 1 . . . . . . . . 4129 1 991 . 1 2 144 144 LEU HD22 H 1 0.74 0.01 . 1 . . . . . . . . 4129 1 992 . 1 2 144 144 LEU HD23 H 1 0.74 0.01 . 1 . . . . . . . . 4129 1 993 . 1 2 144 144 LEU N N 15 117.1 0.1 . 1 . . . . . . . . 4129 1 994 . 1 2 145 145 LEU H H 1 9.64 0.01 . 1 . . . . . . . . 4129 1 995 . 1 2 145 145 LEU HA H 1 5.42 0.01 . 1 . . . . . . . . 4129 1 996 . 1 2 145 145 LEU HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4129 1 997 . 1 2 145 145 LEU HG H 1 1.21 0.01 . 1 . . . . . . . . 4129 1 998 . 1 2 145 145 LEU HD11 H 1 0.32 0.01 . 1 . . . . . . . . 4129 1 999 . 1 2 145 145 LEU HD12 H 1 0.32 0.01 . 1 . . . . . . . . 4129 1 1000 . 1 2 145 145 LEU HD13 H 1 0.32 0.01 . 1 . . . . . . . . 4129 1 1001 . 1 2 145 145 LEU HD21 H 1 -0.41 0.01 . 1 . . . . . . . . 4129 1 1002 . 1 2 145 145 LEU HD22 H 1 -0.41 0.01 . 1 . . . . . . . . 4129 1 1003 . 1 2 145 145 LEU HD23 H 1 -0.41 0.01 . 1 . . . . . . . . 4129 1 1004 . 1 2 145 145 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 4129 1 1005 . 1 2 146 146 SER H H 1 9.00 0.01 . 1 . . . . . . . . 4129 1 1006 . 1 2 146 146 SER HA H 1 4.94 0.01 . 1 . . . . . . . . 4129 1 1007 . 1 2 146 146 SER HB2 H 1 4.44 0.01 . 1 . . . . . . . . 4129 1 1008 . 1 2 146 146 SER HB3 H 1 4.05 0.01 . 1 . . . . . . . . 4129 1 1009 . 1 2 146 146 SER N N 15 118.9 0.1 . 1 . . . . . . . . 4129 1 1010 . 1 2 147 147 LEU H H 1 8.86 0.01 . 1 . . . . . . . . 4129 1 1011 . 1 2 147 147 LEU HA H 1 3.01 0.01 . 1 . . . . . . . . 4129 1 1012 . 1 2 147 147 LEU HB2 H 1 1.38 0.01 . 2 . . . . . . . . 4129 1 1013 . 1 2 147 147 LEU HG H 1 1.23 0.01 . 1 . . . . . . . . 4129 1 1014 . 1 2 147 147 LEU HD11 H 1 0.36 0.01 . 1 . . . . . . . . 4129 1 1015 . 1 2 147 147 LEU HD12 H 1 0.36 0.01 . 1 . . . . . . . . 4129 1 1016 . 1 2 147 147 LEU HD13 H 1 0.36 0.01 . 1 . . . . . . . . 4129 1 1017 . 1 2 147 147 LEU HD21 H 1 0.70 0.01 . 1 . . . . . . . . 4129 1 1018 . 1 2 147 147 LEU HD22 H 1 0.70 0.01 . 1 . . . . . . . . 4129 1 1019 . 1 2 147 147 LEU HD23 H 1 0.70 0.01 . 1 . . . . . . . . 4129 1 1020 . 1 2 147 147 LEU N N 15 122.5 0.1 . 1 . . . . . . . . 4129 1 1021 . 1 2 148 148 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 4129 1 1022 . 1 2 148 148 GLU HA H 1 3.88 0.01 . 1 . . . . . . . . 4129 1 1023 . 1 2 148 148 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 4129 1 1024 . 1 2 148 148 GLU HB3 H 1 1.86 0.01 . 2 . . . . . . . . 4129 1 1025 . 1 2 148 148 GLU HG2 H 1 2.22 0.01 . 2 . . . . . . . . 4129 1 1026 . 1 2 148 148 GLU N N 15 114.8 0.1 . 1 . . . . . . . . 4129 1 1027 . 1 2 149 149 GLU H H 1 7.85 0.01 . 1 . . . . . . . . 4129 1 1028 . 1 2 149 149 GLU HA H 1 3.91 0.01 . 1 . . . . . . . . 4129 1 1029 . 1 2 149 149 GLU HB2 H 1 2.46 0.01 . 2 . . . . . . . . 4129 1 1030 . 1 2 149 149 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4129 1 1031 . 1 2 149 149 GLU HG2 H 1 2.49 0.01 . 2 . . . . . . . . 4129 1 1032 . 1 2 149 149 GLU N N 15 115.7 0.1 . 1 . . . . . . . . 4129 1 1033 . 1 2 150 150 PHE H H 1 8.59 0.01 . 1 . . . . . . . . 4129 1 1034 . 1 2 150 150 PHE HA H 1 4.16 0.01 . 1 . . . . . . . . 4129 1 1035 . 1 2 150 150 PHE HB2 H 1 3.47 0.01 . 2 . . . . . . . . 4129 1 1036 . 1 2 150 150 PHE HB3 H 1 3.23 0.01 . 2 . . . . . . . . 4129 1 1037 . 1 2 150 150 PHE HD1 H 1 7.15 0.01 . 1 . . . . . . . . 4129 1 1038 . 1 2 150 150 PHE HD2 H 1 7.15 0.01 . 1 . . . . . . . . 4129 1 1039 . 1 2 150 150 PHE HE1 H 1 7.42 0.01 . 1 . . . . . . . . 4129 1 1040 . 1 2 150 150 PHE HE2 H 1 7.42 0.01 . 1 . . . . . . . . 4129 1 1041 . 1 2 150 150 PHE HZ H 1 6.89 0.01 . 1 . . . . . . . . 4129 1 1042 . 1 2 150 150 PHE N N 15 120.2 0.1 . 1 . . . . . . . . 4129 1 1043 . 1 2 151 151 VAL H H 1 9.05 0.01 . 1 . . . . . . . . 4129 1 1044 . 1 2 151 151 VAL HA H 1 3.67 0.01 . 1 . . . . . . . . 4129 1 1045 . 1 2 151 151 VAL HB H 1 2.13 0.01 . 1 . . . . . . . . 4129 1 1046 . 1 2 151 151 VAL HG11 H 1 1.09 0.01 . 1 . . . . . . . . 4129 1 1047 . 1 2 151 151 VAL HG12 H 1 1.09 0.01 . 1 . . . . . . . . 4129 1 1048 . 1 2 151 151 VAL HG13 H 1 1.09 0.01 . 1 . . . . . . . . 4129 1 1049 . 1 2 151 151 VAL HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 1050 . 1 2 151 151 VAL HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 1051 . 1 2 151 151 VAL HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 1052 . 1 2 151 151 VAL N N 15 116.2 0.1 . 1 . . . . . . . . 4129 1 1053 . 1 2 152 152 ILE H H 1 8.53 0.01 . 1 . . . . . . . . 4129 1 1054 . 1 2 152 152 ILE HA H 1 3.67 0.01 . 1 . . . . . . . . 4129 1 1055 . 1 2 152 152 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . 4129 1 1056 . 1 2 152 152 ILE HG12 H 1 1.15 0.01 . 2 . . . . . . . . 4129 1 1057 . 1 2 152 152 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 1058 . 1 2 152 152 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 1059 . 1 2 152 152 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4129 1 1060 . 1 2 152 152 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . 4129 1 1061 . 1 2 152 152 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . 4129 1 1062 . 1 2 152 152 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . 4129 1 1063 . 1 2 152 152 ILE N N 15 119.8 0.1 . 1 . . . . . . . . 4129 1 1064 . 1 2 153 153 ALA H H 1 7.70 0.01 . 1 . . . . . . . . 4129 1 1065 . 1 2 153 153 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 4129 1 1066 . 1 2 153 153 ALA HB1 H 1 1.64 0.01 . 1 . . . . . . . . 4129 1 1067 . 1 2 153 153 ALA HB2 H 1 1.64 0.01 . 1 . . . . . . . . 4129 1 1068 . 1 2 153 153 ALA HB3 H 1 1.64 0.01 . 1 . . . . . . . . 4129 1 1069 . 1 2 153 153 ALA N N 15 120.6 0.1 . 1 . . . . . . . . 4129 1 1070 . 1 2 154 154 GLY H H 1 8.10 0.01 . 1 . . . . . . . . 4129 1 1071 . 1 2 154 154 GLY HA2 H 1 2.53 0.01 . 2 . . . . . . . . 4129 1 1072 . 1 2 154 154 GLY HA3 H 1 1.81 0.01 . 2 . . . . . . . . 4129 1 1073 . 1 2 154 154 GLY N N 15 106.2 0.1 . 1 . . . . . . . . 4129 1 1074 . 1 2 155 155 SER H H 1 8.70 0.01 . 1 . . . . . . . . 4129 1 1075 . 1 2 155 155 SER HA H 1 4.08 0.01 . 1 . . . . . . . . 4129 1 1076 . 1 2 155 155 SER HB2 H 1 3.91 0.01 . 2 . . . . . . . . 4129 1 1077 . 1 2 155 155 SER N N 15 115.7 0.1 . 1 . . . . . . . . 4129 1 1078 . 1 2 156 156 ASP H H 1 7.48 0.01 . 1 . . . . . . . . 4129 1 1079 . 1 2 156 156 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 4129 1 1080 . 1 2 156 156 ASP HB2 H 1 2.95 0.01 . 2 . . . . . . . . 4129 1 1081 . 1 2 156 156 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . 4129 1 1082 . 1 2 156 156 ASP N N 15 118.3 0.1 . 1 . . . . . . . . 4129 1 1083 . 1 2 157 157 PHE H H 1 8.01 0.01 . 1 . . . . . . . . 4129 1 1084 . 1 2 157 157 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 4129 1 1085 . 1 2 157 157 PHE HB2 H 1 3.07 0.01 . 1 . . . . . . . . 4129 1 1086 . 1 2 157 157 PHE HB3 H 1 3.07 0.01 . 1 . . . . . . . . 4129 1 1087 . 1 2 157 157 PHE HD1 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 1088 . 1 2 157 157 PHE HD2 H 1 7.34 0.01 . 1 . . . . . . . . 4129 1 1089 . 1 2 157 157 PHE HE1 H 1 7.15 0.01 . 1 . . . . . . . . 4129 1 1090 . 1 2 157 157 PHE HE2 H 1 7.15 0.01 . 1 . . . . . . . . 4129 1 1091 . 1 2 157 157 PHE HZ H 1 7.74 0.01 . 1 . . . . . . . . 4129 1 1092 . 1 2 157 157 PHE N N 15 115.8 0.1 . 1 . . . . . . . . 4129 1 1093 . 1 2 158 158 PHE H H 1 7.68 0.01 . 1 . . . . . . . . 4129 1 1094 . 1 2 158 158 PHE HA H 1 4.20 0.01 . 1 . . . . . . . . 4129 1 1095 . 1 2 158 158 PHE HB2 H 1 3.07 0.01 . 2 . . . . . . . . 4129 1 1096 . 1 2 158 158 PHE HB3 H 1 2.94 0.01 . 2 . . . . . . . . 4129 1 1097 . 1 2 158 158 PHE HD1 H 1 7.31 0.01 . 1 . . . . . . . . 4129 1 1098 . 1 2 158 158 PHE HD2 H 1 7.31 0.01 . 1 . . . . . . . . 4129 1 1099 . 1 2 158 158 PHE HE1 H 1 6.99 0.01 . 1 . . . . . . . . 4129 1 1100 . 1 2 158 158 PHE HE2 H 1 6.99 0.01 . 1 . . . . . . . . 4129 1 1101 . 1 2 158 158 PHE HZ H 1 6.32 0.01 . 1 . . . . . . . . 4129 1 1102 . 1 2 158 158 PHE N N 15 113.4 0.1 . 1 . . . . . . . . 4129 1 1103 . 1 2 159 159 MET H H 1 8.76 0.01 . 1 . . . . . . . . 4129 1 1104 . 1 2 159 159 MET HA H 1 4.56 0.01 . 1 . . . . . . . . 4129 1 1105 . 1 2 159 159 MET HB2 H 1 2.20 0.01 . 2 . . . . . . . . 4129 1 1106 . 1 2 159 159 MET HB3 H 1 2.10 0.01 . 2 . . . . . . . . 4129 1 1107 . 1 2 159 159 MET HG2 H 1 2.74 0.01 . 2 . . . . . . . . 4129 1 1108 . 1 2 159 159 MET N N 15 110.9 0.1 . 1 . . . . . . . . 4129 1 1109 . 1 2 160 160 ASN H H 1 8.29 0.01 . 1 . . . . . . . . 4129 1 1110 . 1 2 160 160 ASN HA H 1 4.53 0.01 . 1 . . . . . . . . 4129 1 1111 . 1 2 160 160 ASN HB2 H 1 2.74 0.01 . 2 . . . . . . . . 4129 1 1112 . 1 2 160 160 ASN HB3 H 1 2.62 0.01 . 2 . . . . . . . . 4129 1 1113 . 1 2 160 160 ASN N N 15 115.9 0.1 . 1 . . . . . . . . 4129 1 1114 . 1 2 161 161 ASP H H 1 9.19 0.01 . 1 . . . . . . . . 4129 1 1115 . 1 2 161 161 ASP HA H 1 4.81 0.01 . 1 . . . . . . . . 4129 1 1116 . 1 2 161 161 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 4129 1 1117 . 1 2 161 161 ASP HB3 H 1 2.48 0.01 . 2 . . . . . . . . 4129 1 1118 . 1 2 161 161 ASP N N 15 127.3 0.1 . 1 . . . . . . . . 4129 1 1119 . 1 2 162 162 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 4129 1 1120 . 1 2 162 162 GLY HA2 H 1 4.55 0.01 . 2 . . . . . . . . 4129 1 1121 . 1 2 162 162 GLY HA3 H 1 3.64 0.01 . 2 . . . . . . . . 4129 1 1122 . 1 2 162 162 GLY N N 15 106.0 0.1 . 1 . . . . . . . . 4129 1 1123 . 1 2 166 166 ASN H H 1 7.13 0.01 . 1 . . . . . . . . 4129 1 1124 . 1 2 166 166 ASN HA H 1 4.90 0.01 . 1 . . . . . . . . 4129 1 1125 . 1 2 166 166 ASN HB2 H 1 2.91 0.01 . 1 . . . . . . . . 4129 1 1126 . 1 2 166 166 ASN HB3 H 1 3.08 0.01 . 1 . . . . . . . . 4129 1 1127 . 1 2 166 166 ASN HD21 H 1 6.77 0.01 . 1 . . . . . . . . 4129 1 1128 . 1 2 166 166 ASN HD22 H 1 7.96 0.01 . 1 . . . . . . . . 4129 1 1129 . 1 2 166 166 ASN N N 15 111.7 0.1 . 1 . . . . . . . . 4129 1 1130 . 1 2 166 166 ASN ND2 N 15 111.5 0.1 . 1 . . . . . . . . 4129 1 1131 . 1 2 167 167 LYS H H 1 7.80 0.01 . 1 . . . . . . . . 4129 1 1132 . 1 2 167 167 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . 4129 1 1133 . 1 2 167 167 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 4129 1 1134 . 1 2 167 167 LYS HG2 H 1 1.31 0.01 . 2 . . . . . . . . 4129 1 1135 . 1 2 167 167 LYS HD2 H 1 1.63 0.01 . 2 . . . . . . . . 4129 1 1136 . 1 2 167 167 LYS N N 15 117.3 0.1 . 1 . . . . . . . . 4129 1 1137 . 1 2 168 168 VAL H H 1 6.53 0.01 . 1 . . . . . . . . 4129 1 1138 . 1 2 168 168 VAL HA H 1 4.75 0.01 . 1 . . . . . . . . 4129 1 1139 . 1 2 168 168 VAL HB H 1 2.08 0.01 . 1 . . . . . . . . 4129 1 1140 . 1 2 168 168 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 4129 1 1141 . 1 2 168 168 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 4129 1 1142 . 1 2 168 168 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 4129 1 1143 . 1 2 168 168 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . 4129 1 1144 . 1 2 168 168 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . 4129 1 1145 . 1 2 168 168 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . 4129 1 1146 . 1 2 168 168 VAL N N 15 103.5 0.1 . 1 . . . . . . . . 4129 1 1147 . 1 2 169 169 PHE H H 1 7.76 0.01 . 1 . . . . . . . . 4129 1 1148 . 1 2 169 169 PHE HA H 1 4.69 0.01 . 1 . . . . . . . . 4129 1 1149 . 1 2 169 169 PHE HB2 H 1 3.81 0.01 . 2 . . . . . . . . 4129 1 1150 . 1 2 169 169 PHE HB3 H 1 3.31 0.01 . 2 . . . . . . . . 4129 1 1151 . 1 2 169 169 PHE HD1 H 1 5.65 0.01 . 1 . . . . . . . . 4129 1 1152 . 1 2 169 169 PHE HD2 H 1 5.65 0.01 . 1 . . . . . . . . 4129 1 1153 . 1 2 169 169 PHE HE1 H 1 6.25 0.01 . 1 . . . . . . . . 4129 1 1154 . 1 2 169 169 PHE HE2 H 1 6.25 0.01 . 1 . . . . . . . . 4129 1 1155 . 1 2 169 169 PHE HZ H 1 5.04 0.01 . 1 . . . . . . . . 4129 1 1156 . 1 2 169 169 PHE N N 15 125.4 0.1 . 1 . . . . . . . . 4129 1 1157 . 1 2 170 170 TRP H H 1 8.41 0.01 . 1 . . . . . . . . 4129 1 1158 . 1 2 170 170 TRP HA H 1 4.49 0.01 . 1 . . . . . . . . 4129 1 1159 . 1 2 170 170 TRP HB2 H 1 3.38 0.01 . 2 . . . . . . . . 4129 1 1160 . 1 2 170 170 TRP HB3 H 1 2.52 0.01 . 2 . . . . . . . . 4129 1 1161 . 1 2 170 170 TRP HD1 H 1 7.77 0.01 . 1 . . . . . . . . 4129 1 1162 . 1 2 170 170 TRP HE1 H 1 7.28 0.1 . 1 . . . . . . . . 4129 1 1163 . 1 2 170 170 TRP HE3 H 1 7.11 0.01 . 1 . . . . . . . . 4129 1 1164 . 1 2 170 170 TRP HZ2 H 1 6.97 0.01 . 1 . . . . . . . . 4129 1 1165 . 1 2 170 170 TRP HZ3 H 1 6.63 0.01 . 1 . . . . . . . . 4129 1 1166 . 1 2 170 170 TRP HH2 H 1 5.80 0.01 . 1 . . . . . . . . 4129 1 1167 . 1 2 170 170 TRP N N 15 111.0 0.1 . 1 . . . . . . . . 4129 1 1168 . 1 2 170 170 TRP NE1 N 15 122.3 0.1 . 1 . . . . . . . . 4129 1 1169 . 1 2 171 171 GLY H H 1 7.76 0.01 . 1 . . . . . . . . 4129 1 1170 . 1 2 171 171 GLY HA2 H 1 4.07 0.01 . 2 . . . . . . . . 4129 1 1171 . 1 2 171 171 GLY HA3 H 1 3.66 0.01 . 2 . . . . . . . . 4129 1 1172 . 1 2 171 171 GLY N N 15 104.3 0.1 . 1 . . . . . . . . 4129 1 1173 . 1 2 172 172 PRO HA H 1 4.26 0.01 . 1 . . . . . . . . 4129 1 1174 . 1 2 172 172 PRO HB2 H 1 2.34 0.01 . 2 . . . . . . . . 4129 1 1175 . 1 2 173 173 LEU H H 1 8.19 0.01 . 1 . . . . . . . . 4129 1 1176 . 1 2 173 173 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4129 1 1177 . 1 2 173 173 LEU HB2 H 1 1.64 0.01 . 2 . . . . . . . . 4129 1 1178 . 1 2 173 173 LEU HG H 1 1.80 0.01 . 1 . . . . . . . . 4129 1 1179 . 1 2 173 173 LEU HD11 H 1 1.11 0.01 . 2 . . . . . . . . 4129 1 1180 . 1 2 173 173 LEU HD12 H 1 1.11 0.01 . 2 . . . . . . . . 4129 1 1181 . 1 2 173 173 LEU HD13 H 1 1.11 0.01 . 2 . . . . . . . . 4129 1 1182 . 1 2 173 173 LEU HD21 H 1 0.83 0.01 . 2 . . . . . . . . 4129 1 1183 . 1 2 173 173 LEU HD22 H 1 0.83 0.01 . 2 . . . . . . . . 4129 1 1184 . 1 2 173 173 LEU HD23 H 1 0.83 0.01 . 2 . . . . . . . . 4129 1 1185 . 1 2 173 173 LEU N N 15 120.5 0.1 . 1 . . . . . . . . 4129 1 1186 . 1 2 174 174 VAL H H 1 7.85 0.01 . 1 . . . . . . . . 4129 1 1187 . 1 2 174 174 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . 4129 1 1188 . 1 2 174 174 VAL HB H 1 2.23 0.01 . 1 . . . . . . . . 4129 1 1189 . 1 2 174 174 VAL HG11 H 1 0.95 0.01 . 1 . . . . . . . . 4129 1 1190 . 1 2 174 174 VAL HG12 H 1 0.95 0.01 . 1 . . . . . . . . 4129 1 1191 . 1 2 174 174 VAL HG13 H 1 0.95 0.01 . 1 . . . . . . . . 4129 1 1192 . 1 2 174 174 VAL HG21 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 1193 . 1 2 174 174 VAL HG22 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 1194 . 1 2 174 174 VAL HG23 H 1 0.88 0.01 . 1 . . . . . . . . 4129 1 1195 . 1 2 174 174 VAL N N 15 121.2 0.01 . 1 . . . . . . . . 4129 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4129 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Chemical shift assignments for residue Ser1 which was assigned only in the natural protein sample where it is acetylated. ; _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 . . 2 $sample_two . 4129 2 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 . 2 1 1 1 SAC H3 H 1 1.84 0.01 . 1 . . . . . . . . 4129 2 2 . 2 1 1 1 SAC H H 1 9.54 0.01 . 1 . . . . . . . . 4129 2 3 . 2 1 1 1 SAC HA H 1 4.40 0.01 . 1 . . . . . . . . 4129 2 4 . 2 1 1 1 SAC HB2 H 1 4.33 0.01 . 2 . . . . . . . . 4129 2 stop_ save_ save_assigned_chemical_shifts_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4129 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The amide proton assignments in the natural sample (sample_two) which differ by more than 0.05 ppm from the values in the recombinant sample. ; _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 . . 2 $sample_two . 4129 3 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 . 2 1 5 5 VAL H H 1 9.08 0.01 . 1 . . . . . . . . 4129 3 2 . 2 1 7 7 LYS H H 1 8.81 0.01 . 1 . . . . . . . . 4129 3 3 . 2 1 8 8 MET H H 1 8.24 0.01 . 1 . . . . . . . . 4129 3 4 . 2 1 9 9 LYS H H 1 8.95 0.01 . 1 . . . . . . . . 4129 3 5 . 2 1 80 80 LYS H H 1 8.73 0.01 . 1 . . . . . . . . 4129 3 6 . 2 1 84 84 LYS H H 1 6.88 0.01 . 1 . . . . . . . . 4129 3 7 . 2 1 114 114 ASP H H 1 8.34 0.01 . 1 . . . . . . . . 4129 3 8 . 2 1 159 159 MET H H 1 8.83 0.01 . 1 . . . . . . . . 4129 3 9 . 2 1 160 160 ASN H H 1 8.35 0.01 . 1 . . . . . . . . 4129 3 10 . 2 1 161 161 ASP H H 1 9.27 0.01 . 1 . . . . . . . . 4129 3 11 . 2 1 162 162 GLY H H 1 8.83 0.01 . 1 . . . . . . . . 4129 3 stop_ save_