data_4739 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4739 _Entry.Title ; NMR solution structure of the calcium-bound C-terminal domain (W81-S161) of Calcium Vector Protein from Amphioxus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-19 _Entry.Accession_date 2000-05-19 _Entry.Last_release_date 2000-12-18 _Entry.Original_release_date 2000-12-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Isabelle Theret . . . 4739 2 Sybil Baladi . . . 4739 3 Jos Cox . A. . 4739 4 Hiroshi Sakamoto . . . 4739 5 Constantin Craescu . T. . 4739 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4739 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 560 4739 '15N chemical shifts' 80 4739 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-12-18 2000-05-19 original author . 4739 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4739 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20351256 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Theret, I., Baladi, S., Cox, J.A., Sakamoto, H., and Craescu, C.T., "Sequential Calcium Binding to the Regulatory Domain of Calcium Vector Protein Reveals Functional Asymmetry and a Novel Mode of Structural Rearrangement," Biochemistry 39, 7920-7926 (2000). ; _Citation.Title ; Sequential Calcium Binding to the Regulatory Domain of Calcium Vector Protein Reveals Functional Asymmetry and a Novel Mode of Structural Rearrangement ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 27 _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 7920 _Citation.Page_last 7926 _Citation.Year 2000 _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 Isabelle Theret . . . 4739 1 2 Sybil Baladi . . . 4739 1 3 Jos Cox . A. . 4739 1 4 Hiroshi Sakamoto . . . 4739 1 5 Constantin Craescu . T. . 4739 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EF-Hand 4739 1 'Calcium binding protein' 4739 1 NMR 4739 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_C-CaVP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_C-CaVP _Assembly.Entry_ID 4739 _Assembly.ID 1 _Assembly.Name 'Calcium Vector 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 reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The segment studied is the calcium-bound C-terminal domain of CaVP (Trp81-Ser161 or C-CaVP) ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4739 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 CaVP 1 $C-CaVP . . . native . . . . . 4739 1 2 'Ca 2+' 2 $CA . . . native . . . . . 4739 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 1C7V . 'A Chain A, Nmr Solution Structure Of The Calcium-Bound C-Terminal Domain (W81-S161) Of Calcium Vector Protein From Amphioxus' . . . . 4739 1 . PDB 1C7W . 'A Chain A, Nmr Solution Structure Of The Calcium-Bound C-Terminal Domain (W81-S161) Of Calcium Vector Protein From Amphioxus' . . . . 4739 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Calcium Vector Protein' system 4739 1 CaVP abbreviation 4739 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C-CaVP _Entity.Sf_category entity _Entity.Sf_framecode C-CaVP _Entity.Entry_ID 4739 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calcium Vector 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 ; WVRQDDEEEILRAFKVFDAN GDGVIDFDEFKFIMQKVGEE PLTDAEVEEAMKEADEDGNG VIDIPEFMDLIKKSKNALKE S ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1C7V . "Nmr Solution Structure Of The Calcium-Bound C-Terminal Domain (W81-S161) Of Calcium Vector Protein From Amphioxus" . . . . . 100.00 81 100.00 100.00 1.49e-47 . . . . 4739 1 2 no PDB 1C7W . "Nmr Solution Structure Of The Calcium-Bound C-Terminal Domain (W81-S161) Of Calcium Vector Protein From Amphioxus" . . . . . 100.00 81 100.00 100.00 1.49e-47 . . . . 4739 1 3 no DBJ BAA19428 . "calcium vector protein [Branchiostoma lanceolatum]" . . . . . 100.00 162 100.00 100.00 3.63e-47 . . . . 4739 1 4 no DBJ BAA19429 . "calcium vector protein [Branchiostoma floridae]" . . . . . 100.00 162 98.77 100.00 1.25e-46 . . . . 4739 1 5 no DBJ BAA74696 . "calcium vector protein [Branchiostoma floridae]" . . . . . 70.37 57 98.25 100.00 8.40e-29 . . . . 4739 1 6 no DBJ BAA74697 . "calcium vector protein [Branchiostoma floridae]" . . . . . 80.25 81 100.00 100.00 6.66e-36 . . . . 4739 1 7 no DBJ BAA96551 . "calcium vector protein [Branchiostoma belcheri]" . . . . . 98.77 167 98.75 100.00 4.32e-46 . . . . 4739 1 8 no GB AEJ84494 . "calcium vector protein [Branchiostoma belcheri]" . . . . . 100.00 162 100.00 100.00 3.83e-47 . . . . 4739 1 9 no GB EEN54468 . "hypothetical protein BRAFLDRAFT_123412 [Branchiostoma floridae]" . . . . . 100.00 181 98.77 100.00 3.33e-47 . . . . 4739 1 10 no REF XP_002598456 . "hypothetical protein BRAFLDRAFT_123412 [Branchiostoma floridae]" . . . . . 100.00 181 98.77 100.00 3.33e-47 . . . . 4739 1 11 no SP O01305 . "RecName: Full=Calcium vector protein; Short=CAVP" . . . . . 100.00 162 98.77 100.00 1.25e-46 . . . . 4739 1 12 no SP P04573 . "RecName: Full=Calcium vector protein; Short=CAVP" . . . . . 100.00 162 100.00 100.00 3.63e-47 . . . . 4739 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Calcium Vector Protein' common 4739 1 'C-terminal domain of CaVP [81-161]' variant 4739 1 CaVP abbreviation 4739 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 81 TRP . 4739 1 2 82 VAL . 4739 1 3 83 ARG . 4739 1 4 84 GLN . 4739 1 5 85 ASP . 4739 1 6 86 ASP . 4739 1 7 87 GLU . 4739 1 8 88 GLU . 4739 1 9 89 GLU . 4739 1 10 90 ILE . 4739 1 11 91 LEU . 4739 1 12 92 ARG . 4739 1 13 93 ALA . 4739 1 14 94 PHE . 4739 1 15 95 LYS . 4739 1 16 96 VAL . 4739 1 17 97 PHE . 4739 1 18 98 ASP . 4739 1 19 99 ALA . 4739 1 20 100 ASN . 4739 1 21 101 GLY . 4739 1 22 102 ASP . 4739 1 23 103 GLY . 4739 1 24 104 VAL . 4739 1 25 105 ILE . 4739 1 26 106 ASP . 4739 1 27 107 PHE . 4739 1 28 108 ASP . 4739 1 29 109 GLU . 4739 1 30 110 PHE . 4739 1 31 111 LYS . 4739 1 32 112 PHE . 4739 1 33 113 ILE . 4739 1 34 114 MET . 4739 1 35 115 GLN . 4739 1 36 116 LYS . 4739 1 37 117 VAL . 4739 1 38 118 GLY . 4739 1 39 119 GLU . 4739 1 40 120 GLU . 4739 1 41 121 PRO . 4739 1 42 122 LEU . 4739 1 43 123 THR . 4739 1 44 124 ASP . 4739 1 45 125 ALA . 4739 1 46 126 GLU . 4739 1 47 127 VAL . 4739 1 48 128 GLU . 4739 1 49 129 GLU . 4739 1 50 130 ALA . 4739 1 51 131 MET . 4739 1 52 132 LYS . 4739 1 53 133 GLU . 4739 1 54 134 ALA . 4739 1 55 135 ASP . 4739 1 56 136 GLU . 4739 1 57 137 ASP . 4739 1 58 138 GLY . 4739 1 59 139 ASN . 4739 1 60 140 GLY . 4739 1 61 141 VAL . 4739 1 62 142 ILE . 4739 1 63 143 ASP . 4739 1 64 144 ILE . 4739 1 65 145 PRO . 4739 1 66 146 GLU . 4739 1 67 147 PHE . 4739 1 68 148 MET . 4739 1 69 149 ASP . 4739 1 70 150 LEU . 4739 1 71 151 ILE . 4739 1 72 152 LYS . 4739 1 73 153 LYS . 4739 1 74 154 SER . 4739 1 75 155 LYS . 4739 1 76 156 ASN . 4739 1 77 157 ALA . 4739 1 78 158 LEU . 4739 1 79 159 LYS . 4739 1 80 160 GLU . 4739 1 81 161 SER . 4739 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 . TRP 1 1 4739 1 . VAL 2 2 4739 1 . ARG 3 3 4739 1 . GLN 4 4 4739 1 . ASP 5 5 4739 1 . ASP 6 6 4739 1 . GLU 7 7 4739 1 . GLU 8 8 4739 1 . GLU 9 9 4739 1 . ILE 10 10 4739 1 . LEU 11 11 4739 1 . ARG 12 12 4739 1 . ALA 13 13 4739 1 . PHE 14 14 4739 1 . LYS 15 15 4739 1 . VAL 16 16 4739 1 . PHE 17 17 4739 1 . ASP 18 18 4739 1 . ALA 19 19 4739 1 . ASN 20 20 4739 1 . GLY 21 21 4739 1 . ASP 22 22 4739 1 . GLY 23 23 4739 1 . VAL 24 24 4739 1 . ILE 25 25 4739 1 . ASP 26 26 4739 1 . PHE 27 27 4739 1 . ASP 28 28 4739 1 . GLU 29 29 4739 1 . PHE 30 30 4739 1 . LYS 31 31 4739 1 . PHE 32 32 4739 1 . ILE 33 33 4739 1 . MET 34 34 4739 1 . GLN 35 35 4739 1 . LYS 36 36 4739 1 . VAL 37 37 4739 1 . GLY 38 38 4739 1 . GLU 39 39 4739 1 . GLU 40 40 4739 1 . PRO 41 41 4739 1 . LEU 42 42 4739 1 . THR 43 43 4739 1 . ASP 44 44 4739 1 . ALA 45 45 4739 1 . GLU 46 46 4739 1 . VAL 47 47 4739 1 . GLU 48 48 4739 1 . GLU 49 49 4739 1 . ALA 50 50 4739 1 . MET 51 51 4739 1 . LYS 52 52 4739 1 . GLU 53 53 4739 1 . ALA 54 54 4739 1 . ASP 55 55 4739 1 . GLU 56 56 4739 1 . ASP 57 57 4739 1 . GLY 58 58 4739 1 . ASN 59 59 4739 1 . GLY 60 60 4739 1 . VAL 61 61 4739 1 . ILE 62 62 4739 1 . ASP 63 63 4739 1 . ILE 64 64 4739 1 . PRO 65 65 4739 1 . GLU 66 66 4739 1 . PHE 67 67 4739 1 . MET 68 68 4739 1 . ASP 69 69 4739 1 . LEU 70 70 4739 1 . ILE 71 71 4739 1 . LYS 72 72 4739 1 . LYS 73 73 4739 1 . SER 74 74 4739 1 . LYS 75 75 4739 1 . ASN 76 76 4739 1 . ALA 77 77 4739 1 . LEU 78 78 4739 1 . LYS 79 79 4739 1 . GLU 80 80 4739 1 . SER 81 81 4739 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4739 _Entity.ID 2 _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 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 . _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 . 4739 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4739 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $C-CaVP . 7740 . . 'Branchiostoma lanceolatum' 'amphioxus, lancelet' . . Eukaryota Metazoa Branchiostoma lanceolatum . . . . muscle . . . . . . . . . . . . . . . . 4739 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 4739 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $C-CaVP . 'recombinant technology' 'Escherichia coli' 'E. Coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . pET24a . . . . . . 4739 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4739 _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 Mon Jun 13 15:08:34 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 [Ca+2] SMILES ACDLabs 10.04 4739 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4739 CA [Ca++] SMILES CACTVS 3.341 4739 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4739 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4739 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4739 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4739 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 4739 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4739 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 . 4739 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4739 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Calcium Vector Protein' . . . 1 $C-CaVP . . . 0.8 1.2 mM . . . . 4739 1 2 'Tris buffer' [U-2H] . . . . . . 20 . . mM . . . . 4739 1 3 KCl . . . . . . . 100 . . mM . . . . 4739 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4739 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Calcium Vector Protein' [U-15N] . . 1 $C-CaVP . . 1 . . mM . . . . 4739 2 2 'Tris buffer' [U-2H] . . . . . . 20 . . mM . . . . 4739 2 3 KCl . . . . . . . 100 . . mM . . . . 4739 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4739 _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 0.1 n/a 4739 1 temperature 308 0.5 K 4739 1 'ionic strength' 0.100 0.02 M 4739 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4739 _Software.ID 1 _Software.Name FELIX _Software.Version 97.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing' 4739 1 peak-picking 4739 1 'restraint analysis' 4739 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4739 _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 4739 _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 Varian Unity . 500 . . . 4739 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 4739 _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 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 3 '2D 1H-1H DQF-COSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 4 '2D 1H-1H DQ-COSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 5 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 6 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 7 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4739 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-1H DQ-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4739 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4739 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4739 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4739 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4739 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4739 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TRP HA H 1 4.74 0.01 . 1 . . . . . . . . 4739 1 2 . 1 1 1 1 TRP HB3 H 1 3.27 0.01 . 1 . . . . . . . . 4739 1 3 . 1 1 1 1 TRP HB2 H 1 3.27 0.01 . 1 . . . . . . . . 4739 1 4 . 1 1 1 1 TRP HD1 H 1 7.24 0.01 . 1 . . . . . . . . 4739 1 5 . 1 1 1 1 TRP HE1 H 1 10.13 0.01 . 1 . . . . . . . . 4739 1 6 . 1 1 1 1 TRP HE3 H 1 7.58 0.01 . 1 . . . . . . . . 4739 1 7 . 1 1 1 1 TRP HZ2 H 1 7.40 0.01 . 1 . . . . . . . . 4739 1 8 . 1 1 1 1 TRP HZ3 H 1 7.06 0.01 . 1 . . . . . . . . 4739 1 9 . 1 1 1 1 TRP HH2 H 1 7.11 0.01 . 1 . . . . . . . . 4739 1 10 . 1 1 2 2 VAL H H 1 7.74 0.01 . 1 . . . . . . . . 4739 1 11 . 1 1 2 2 VAL HA H 1 4.13 0.01 . 1 . . . . . . . . 4739 1 12 . 1 1 2 2 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 4739 1 13 . 1 1 2 2 VAL HG11 H 1 0.85 0.01 . 1 . . . . . . . . 4739 1 14 . 1 1 2 2 VAL HG12 H 1 0.85 0.01 . 1 . . . . . . . . 4739 1 15 . 1 1 2 2 VAL HG13 H 1 0.85 0.01 . 1 . . . . . . . . 4739 1 16 . 1 1 2 2 VAL HG21 H 1 0.85 0.01 . 1 . . . . . . . . 4739 1 17 . 1 1 2 2 VAL HG22 H 1 0.85 0.01 . 1 . . . . . . . . 4739 1 18 . 1 1 2 2 VAL HG23 H 1 0.85 0.01 . 1 . . . . . . . . 4739 1 19 . 1 1 3 3 ARG N N 15 123.17 0.1 . 1 . . . . . . . . 4739 1 20 . 1 1 3 3 ARG H H 1 8.34 0.01 . 1 . . . . . . . . 4739 1 21 . 1 1 3 3 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . 4739 1 22 . 1 1 3 3 ARG HB2 H 1 1.85 0.01 . 2 . . . . . . . . 4739 1 23 . 1 1 3 3 ARG HB3 H 1 1.73 0.01 . 2 . . . . . . . . 4739 1 24 . 1 1 3 3 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 4739 1 25 . 1 1 3 3 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 4739 1 26 . 1 1 3 3 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 27 . 1 1 3 3 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 28 . 1 1 4 4 GLN N N 15 118.72 0.1 . 1 . . . . . . . . 4739 1 29 . 1 1 4 4 GLN H H 1 8.22 0.01 . 1 . . . . . . . . 4739 1 30 . 1 1 4 4 GLN HA H 1 4.2 0.01 . 1 . . . . . . . . 4739 1 31 . 1 1 4 4 GLN HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4739 1 32 . 1 1 4 4 GLN HB3 H 1 2.1 0.01 . 2 . . . . . . . . 4739 1 33 . 1 1 4 4 GLN HG2 H 1 2.32 0.01 . 1 . . . . . . . . 4739 1 34 . 1 1 4 4 GLN HG3 H 1 2.32 0.01 . 1 . . . . . . . . 4739 1 35 . 1 1 4 4 GLN HE21 H 1 6.74 0.01 . 2 . . . . . . . . 4739 1 36 . 1 1 4 4 GLN HE22 H 1 7.55 0.01 . 2 . . . . . . . . 4739 1 37 . 1 1 4 4 GLN NE2 N 15 110.1 0.1 . 2 . . . . . . . . 4739 1 38 . 1 1 5 5 ASP N N 15 116.52 0.1 . 1 . . . . . . . . 4739 1 39 . 1 1 5 5 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 4739 1 40 . 1 1 5 5 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 4739 1 41 . 1 1 5 5 ASP HB2 H 1 2.62 0.01 . 2 . . . . . . . . 4739 1 42 . 1 1 5 5 ASP HB3 H 1 2.69 0.01 . 2 . . . . . . . . 4739 1 43 . 1 1 6 6 ASP N N 15 117.85 0.1 . 1 . . . . . . . . 4739 1 44 . 1 1 6 6 ASP H H 1 7.73 0.01 . 1 . . . . . . . . 4739 1 45 . 1 1 6 6 ASP HA H 1 4.7 0.01 . 9 . . . . . . . . 4739 1 46 . 1 1 6 6 ASP HB2 H 1 2.6 0.01 . 2 . . . . . . . . 4739 1 47 . 1 1 6 6 ASP HB3 H 1 2.82 0.01 . 2 . . . . . . . . 4739 1 48 . 1 1 7 7 GLU N N 15 121.78 0.1 . 1 . . . . . . . . 4739 1 49 . 1 1 7 7 GLU H H 1 8.63 0.01 . 1 . . . . . . . . 4739 1 50 . 1 1 7 7 GLU HA H 1 3.89 0.01 . 1 . . . . . . . . 4739 1 51 . 1 1 7 7 GLU HB2 H 1 2.1 0.01 . 1 . . . . . . . . 4739 1 52 . 1 1 7 7 GLU HB3 H 1 2.1 0.01 . 1 . . . . . . . . 4739 1 53 . 1 1 7 7 GLU HG2 H 1 2.32 0.01 . 2 . . . . . . . . 4739 1 54 . 1 1 7 7 GLU HG3 H 1 2.27 0.01 . 2 . . . . . . . . 4739 1 55 . 1 1 8 8 GLU N N 15 116.52 0.1 . 1 . . . . . . . . 4739 1 56 . 1 1 8 8 GLU H H 1 8.33 0.01 . 1 . . . . . . . . 4739 1 57 . 1 1 8 8 GLU HA H 1 4.04 0.01 . 1 . . . . . . . . 4739 1 58 . 1 1 8 8 GLU HB2 H 1 2.15 0.01 . 1 . . . . . . . . 4739 1 59 . 1 1 8 8 GLU HB3 H 1 2.15 0.01 . 1 . . . . . . . . 4739 1 60 . 1 1 8 8 GLU HG2 H 1 2.3 0.01 . 2 . . . . . . . . 4739 1 61 . 1 1 8 8 GLU HG3 H 1 2.33 0.01 . 2 . . . . . . . . 4739 1 62 . 1 1 9 9 GLU N N 15 118.3 0.1 . 1 . . . . . . . . 4739 1 63 . 1 1 9 9 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 4739 1 64 . 1 1 9 9 GLU HA H 1 4.14 0.01 . 1 . . . . . . . . 4739 1 65 . 1 1 9 9 GLU HB2 H 1 2.18 0.01 . 1 . . . . . . . . 4739 1 66 . 1 1 9 9 GLU HB3 H 1 2.18 0.01 . 1 . . . . . . . . 4739 1 67 . 1 1 9 9 GLU HG2 H 1 2.4 0.01 . 1 . . . . . . . . 4739 1 68 . 1 1 9 9 GLU HG3 H 1 2.4 0.01 . 1 . . . . . . . . 4739 1 69 . 1 1 10 10 ILE N N 15 119.53 0.1 . 1 . . . . . . . . 4739 1 70 . 1 1 10 10 ILE H H 1 8.05 0.01 . 1 . . . . . . . . 4739 1 71 . 1 1 10 10 ILE HA H 1 3.83 0.01 . 1 . . . . . . . . 4739 1 72 . 1 1 10 10 ILE HB H 1 2.02 0.01 . 1 . . . . . . . . 4739 1 73 . 1 1 10 10 ILE HG12 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 74 . 1 1 10 10 ILE HG13 H 1 0.98 0.01 . 2 . . . . . . . . 4739 1 75 . 1 1 10 10 ILE HG21 H 1 1.12 0.01 . 1 . . . . . . . . 4739 1 76 . 1 1 10 10 ILE HG22 H 1 1.12 0.01 . 1 . . . . . . . . 4739 1 77 . 1 1 10 10 ILE HG23 H 1 1.12 0.01 . 1 . . . . . . . . 4739 1 78 . 1 1 10 10 ILE HD11 H 1 0.7 0.01 . 1 . . . . . . . . 4739 1 79 . 1 1 10 10 ILE HD12 H 1 0.7 0.01 . 1 . . . . . . . . 4739 1 80 . 1 1 10 10 ILE HD13 H 1 0.7 0.01 . 1 . . . . . . . . 4739 1 81 . 1 1 11 11 LEU N N 15 118.37 0.1 . 1 . . . . . . . . 4739 1 82 . 1 1 11 11 LEU H H 1 8.19 0.01 . 1 . . . . . . . . 4739 1 83 . 1 1 11 11 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 4739 1 84 . 1 1 11 11 LEU HB2 H 1 1.87 0.01 . 2 . . . . . . . . 4739 1 85 . 1 1 11 11 LEU HB3 H 1 1.62 0.01 . 2 . . . . . . . . 4739 1 86 . 1 1 11 11 LEU HG H 1 1.79 0.01 . 1 . . . . . . . . 4739 1 87 . 1 1 11 11 LEU HD11 H 1 0.89 0.01 . 2 . . . . . . . . 4739 1 88 . 1 1 11 11 LEU HD12 H 1 0.89 0.01 . 2 . . . . . . . . 4739 1 89 . 1 1 11 11 LEU HD13 H 1 0.89 0.01 . 2 . . . . . . . . 4739 1 90 . 1 1 11 11 LEU HD21 H 1 0.83 0.01 . 2 . . . . . . . . 4739 1 91 . 1 1 11 11 LEU HD22 H 1 0.83 0.01 . 2 . . . . . . . . 4739 1 92 . 1 1 11 11 LEU HD23 H 1 0.83 0.01 . 2 . . . . . . . . 4739 1 93 . 1 1 12 12 ARG N N 15 117.79 0.1 . 1 . . . . . . . . 4739 1 94 . 1 1 12 12 ARG H H 1 7.98 0.01 . 1 . . . . . . . . 4739 1 95 . 1 1 12 12 ARG HA H 1 3.97 0.01 . 1 . . . . . . . . 4739 1 96 . 1 1 12 12 ARG HB2 H 1 2.06 0.01 . 1 . . . . . . . . 4739 1 97 . 1 1 12 12 ARG HB3 H 1 2.06 0.01 . 1 . . . . . . . . 4739 1 98 . 1 1 12 12 ARG HG2 H 1 1.83 0.01 . 1 . . . . . . . . 4739 1 99 . 1 1 12 12 ARG HG3 H 1 1.83 0.01 . 1 . . . . . . . . 4739 1 100 . 1 1 12 12 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 101 . 1 1 12 12 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 102 . 1 1 13 13 ALA N N 15 120.05 0.1 . 1 . . . . . . . . 4739 1 103 . 1 1 13 13 ALA H H 1 7.94 0.01 . 1 . . . . . . . . 4739 1 104 . 1 1 13 13 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 4739 1 105 . 1 1 13 13 ALA HB1 H 1 1.32 0.01 . 1 . . . . . . . . 4739 1 106 . 1 1 13 13 ALA HB2 H 1 1.32 0.01 . 1 . . . . . . . . 4739 1 107 . 1 1 13 13 ALA HB3 H 1 1.32 0.01 . 1 . . . . . . . . 4739 1 108 . 1 1 14 14 PHE N N 15 117.79 0.1 . 1 . . . . . . . . 4739 1 109 . 1 1 14 14 PHE H H 1 8.45 0.01 . 1 . . . . . . . . 4739 1 110 . 1 1 14 14 PHE HA H 1 3.03 0.01 . 1 . . . . . . . . 4739 1 111 . 1 1 14 14 PHE HB2 H 1 3.2 0.01 . 2 . . . . . . . . 4739 1 112 . 1 1 14 14 PHE HB3 H 1 2.71 0.01 . 2 . . . . . . . . 4739 1 113 . 1 1 14 14 PHE HD1 H 1 6.5 0.01 . 1 . . . . . . . . 4739 1 114 . 1 1 14 14 PHE HD2 H 1 6.5 0.01 . 1 . . . . . . . . 4739 1 115 . 1 1 14 14 PHE HE1 H 1 6.88 0.01 . 1 . . . . . . . . 4739 1 116 . 1 1 14 14 PHE HE2 H 1 6.88 0.01 . 1 . . . . . . . . 4739 1 117 . 1 1 14 14 PHE HZ H 1 7.1 0.01 . 1 . . . . . . . . 4739 1 118 . 1 1 15 15 LYS N N 15 113.16 0.1 . 1 . . . . . . . . 4739 1 119 . 1 1 15 15 LYS H H 1 7.64 0.01 . 1 . . . . . . . . 4739 1 120 . 1 1 15 15 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 4739 1 121 . 1 1 15 15 LYS HB2 H 1 1.62 0.01 . 1 . . . . . . . . 4739 1 122 . 1 1 15 15 LYS HB3 H 1 1.62 0.01 . 1 . . . . . . . . 4739 1 123 . 1 1 15 15 LYS HG2 H 1 1.62 0.01 . 4 . . . . . . . . 4739 1 124 . 1 1 15 15 LYS HG3 H 1 1.62 0.01 . 4 . . . . . . . . 4739 1 125 . 1 1 15 15 LYS HD2 H 1 1.74 0.01 . 4 . . . . . . . . 4739 1 126 . 1 1 15 15 LYS HD3 H 1 1.74 0.01 . 4 . . . . . . . . 4739 1 127 . 1 1 15 15 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4739 1 128 . 1 1 15 15 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4739 1 129 . 1 1 16 16 VAL N N 15 116.58 0.1 . 1 . . . . . . . . 4739 1 130 . 1 1 16 16 VAL H H 1 7.29 0.01 . 1 . . . . . . . . 4739 1 131 . 1 1 16 16 VAL HA H 1 3.54 0.01 . 1 . . . . . . . . 4739 1 132 . 1 1 16 16 VAL HB H 1 1.98 0.01 . 1 . . . . . . . . 4739 1 133 . 1 1 16 16 VAL HG11 H 1 0.96 0.01 . 2 . . . . . . . . 4739 1 134 . 1 1 16 16 VAL HG12 H 1 0.96 0.01 . 2 . . . . . . . . 4739 1 135 . 1 1 16 16 VAL HG13 H 1 0.96 0.01 . 2 . . . . . . . . 4739 1 136 . 1 1 16 16 VAL HG21 H 1 0.6 0.01 . 2 . . . . . . . . 4739 1 137 . 1 1 16 16 VAL HG22 H 1 0.6 0.01 . 2 . . . . . . . . 4739 1 138 . 1 1 16 16 VAL HG23 H 1 0.6 0.01 . 2 . . . . . . . . 4739 1 139 . 1 1 17 17 PHE N N 15 115.07 0.1 . 1 . . . . . . . . 4739 1 140 . 1 1 17 17 PHE H H 1 7.42 0.01 . 1 . . . . . . . . 4739 1 141 . 1 1 17 17 PHE HA H 1 4.4 0.01 . 1 . . . . . . . . 4739 1 142 . 1 1 17 17 PHE HB2 H 1 2.83 0.01 . 2 . . . . . . . . 4739 1 143 . 1 1 17 17 PHE HB3 H 1 2.58 0.01 . 2 . . . . . . . . 4739 1 144 . 1 1 17 17 PHE HD1 H 1 7.24 0.01 . 1 . . . . . . . . 4739 1 145 . 1 1 17 17 PHE HD2 H 1 7.24 0.01 . 1 . . . . . . . . 4739 1 146 . 1 1 18 18 ASP N N 15 117.1 0.1 . 1 . . . . . . . . 4739 1 147 . 1 1 18 18 ASP H H 1 7.88 0.01 . 1 . . . . . . . . 4739 1 148 . 1 1 18 18 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4739 1 149 . 1 1 18 18 ASP HB2 H 1 2.49 0.01 . 2 . . . . . . . . 4739 1 150 . 1 1 18 18 ASP HB3 H 1 1.6 0.01 . 2 . . . . . . . . 4739 1 151 . 1 1 19 19 ALA N N 15 127.1 0.1 . 1 . . . . . . . . 4739 1 152 . 1 1 19 19 ALA H H 1 7.55 0.01 . 1 . . . . . . . . 4739 1 153 . 1 1 19 19 ALA HA H 1 4.00 0.01 . 1 . . . . . . . . 4739 1 154 . 1 1 19 19 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4739 1 155 . 1 1 19 19 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4739 1 156 . 1 1 19 19 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4739 1 157 . 1 1 20 20 ASN N N 15 109.81 0.1 . 1 . . . . . . . . 4739 1 158 . 1 1 20 20 ASN H H 1 8.02 0.01 . 1 . . . . . . . . 4739 1 159 . 1 1 20 20 ASN HA H 1 4.76 0.01 . 1 . . . . . . . . 4739 1 160 . 1 1 20 20 ASN HB2 H 1 3.28 0.01 . 2 . . . . . . . . 4739 1 161 . 1 1 20 20 ASN HB3 H 1 2.92 0.01 . 2 . . . . . . . . 4739 1 162 . 1 1 20 20 ASN HD21 H 1 6.75 0.01 . 2 . . . . . . . . 4739 1 163 . 1 1 20 20 ASN HD22 H 1 7.81 0.01 . 2 . . . . . . . . 4739 1 164 . 1 1 20 20 ASN ND2 N 15 110.91 0.1 . 1 . . . . . . . . 4739 1 165 . 1 1 21 21 GLY N N 15 107.74 0.1 . 1 . . . . . . . . 4739 1 166 . 1 1 21 21 GLY H H 1 7.72 0.01 . 1 . . . . . . . . 4739 1 167 . 1 1 21 21 GLY HA2 H 1 3.83 0.01 . 2 . . . . . . . . 4739 1 168 . 1 1 21 21 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 4739 1 169 . 1 1 22 22 ASP N N 15 118.02 0.1 . 1 . . . . . . . . 4739 1 170 . 1 1 22 22 ASP H H 1 8.14 0.01 . 1 . . . . . . . . 4739 1 171 . 1 1 22 22 ASP HA H 1 4.52 0.01 . 1 . . . . . . . . 4739 1 172 . 1 1 22 22 ASP HB2 H 1 3.12 0.01 . 2 . . . . . . . . 4739 1 173 . 1 1 22 22 ASP HB3 H 1 2.43 0.01 . 2 . . . . . . . . 4739 1 174 . 1 1 23 23 GLY N N 15 111.2 0.1 . 1 . . . . . . . . 4739 1 175 . 1 1 23 23 GLY H H 1 10.48 0.01 . 1 . . . . . . . . 4739 1 176 . 1 1 23 23 GLY HA2 H 1 4.34 0.01 . 2 . . . . . . . . 4739 1 177 . 1 1 23 23 GLY HA3 H 1 3.62 0.01 . 2 . . . . . . . . 4739 1 178 . 1 1 24 24 VAL N N 15 108.42 0.1 . 1 . . . . . . . . 4739 1 179 . 1 1 24 24 VAL H H 1 7.77 0.01 . 1 . . . . . . . . 4739 1 180 . 1 1 24 24 VAL HA H 1 5.14 0.01 . 1 . . . . . . . . 4739 1 181 . 1 1 24 24 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 4739 1 182 . 1 1 24 24 VAL HG11 H 1 0.9 0.01 . 2 . . . . . . . . 4739 1 183 . 1 1 24 24 VAL HG12 H 1 0.9 0.01 . 2 . . . . . . . . 4739 1 184 . 1 1 24 24 VAL HG13 H 1 0.9 0.01 . 2 . . . . . . . . 4739 1 185 . 1 1 24 24 VAL HG21 H 1 0.69 0.01 . 2 . . . . . . . . 4739 1 186 . 1 1 24 24 VAL HG22 H 1 0.69 0.01 . 2 . . . . . . . . 4739 1 187 . 1 1 24 24 VAL HG23 H 1 0.69 0.01 . 2 . . . . . . . . 4739 1 188 . 1 1 25 25 ILE N N 15 124.38 0.1 . 1 . . . . . . . . 4739 1 189 . 1 1 25 25 ILE H H 1 9.61 0.01 . 1 . . . . . . . . 4739 1 190 . 1 1 25 25 ILE HA H 1 5.03 0.01 . 1 . . . . . . . . 4739 1 191 . 1 1 25 25 ILE HB H 1 1.99 0.01 . 1 . . . . . . . . 4739 1 192 . 1 1 25 25 ILE HG12 H 1 0.46 0.01 . 2 . . . . . . . . 4739 1 193 . 1 1 25 25 ILE HG13 H 1 0.93 0.01 . 2 . . . . . . . . 4739 1 194 . 1 1 25 25 ILE HG21 H 1 1.08 0.01 . 1 . . . . . . . . 4739 1 195 . 1 1 25 25 ILE HG22 H 1 1.08 0.01 . 1 . . . . . . . . 4739 1 196 . 1 1 25 25 ILE HG23 H 1 1.08 0.01 . 1 . . . . . . . . 4739 1 197 . 1 1 25 25 ILE HD11 H 1 0.13 0.01 . 1 . . . . . . . . 4739 1 198 . 1 1 25 25 ILE HD12 H 1 0.13 0.01 . 1 . . . . . . . . 4739 1 199 . 1 1 25 25 ILE HD13 H 1 0.13 0.01 . 1 . . . . . . . . 4739 1 200 . 1 1 26 26 ASP N N 15 126.29 0.1 . 1 . . . . . . . . 4739 1 201 . 1 1 26 26 ASP H H 1 8.85 0.01 . 1 . . . . . . . . 4739 1 202 . 1 1 26 26 ASP HA H 1 4.9 0.01 . 1 . . . . . . . . 4739 1 203 . 1 1 26 26 ASP HB2 H 1 3.41 0.01 . 2 . . . . . . . . 4739 1 204 . 1 1 26 26 ASP HB3 H 1 2.56 0.01 . 2 . . . . . . . . 4739 1 205 . 1 1 27 27 PHE N N 15 116.06 0.1 . 1 . . . . . . . . 4739 1 206 . 1 1 27 27 PHE H H 1 8.79 0.01 . 1 . . . . . . . . 4739 1 207 . 1 1 27 27 PHE HA H 1 4.47 0.01 . 1 . . . . . . . . 4739 1 208 . 1 1 27 27 PHE HB2 H 1 3.37 0.01 . 2 . . . . . . . . 4739 1 209 . 1 1 27 27 PHE HB3 H 1 3.03 0.01 . 2 . . . . . . . . 4739 1 210 . 1 1 27 27 PHE HD1 H 1 7.37 0.01 . 1 . . . . . . . . 4739 1 211 . 1 1 27 27 PHE HD2 H 1 7.37 0.01 . 1 . . . . . . . . 4739 1 212 . 1 1 27 27 PHE HE1 H 1 7.27 0.01 . 1 . . . . . . . . 4739 1 213 . 1 1 27 27 PHE HE2 H 1 7.27 0.01 . 1 . . . . . . . . 4739 1 214 . 1 1 28 28 ASP N N 15 116.11 0.1 . 1 . . . . . . . . 4739 1 215 . 1 1 28 28 ASP H H 1 7.95 0.01 . 1 . . . . . . . . 4739 1 216 . 1 1 28 28 ASP HA H 1 4.22 0.01 . 1 . . . . . . . . 4739 1 217 . 1 1 28 28 ASP HB2 H 1 2.83 0.01 . 2 . . . . . . . . 4739 1 218 . 1 1 28 28 ASP HB3 H 1 2.65 0.01 . 2 . . . . . . . . 4739 1 219 . 1 1 29 29 GLU N N 15 119.7 0.1 . 1 . . . . . . . . 4739 1 220 . 1 1 29 29 GLU H H 1 8.65 0.01 . 1 . . . . . . . . 4739 1 221 . 1 1 29 29 GLU HA H 1 4.14 0.01 . 1 . . . . . . . . 4739 1 222 . 1 1 29 29 GLU HB2 H 1 2.51 0.01 . 1 . . . . . . . . 4739 1 223 . 1 1 29 29 GLU HB3 H 1 2.51 0.01 . 1 . . . . . . . . 4739 1 224 . 1 1 29 29 GLU HG2 H 1 2.32 0.01 . 2 . . . . . . . . 4739 1 225 . 1 1 29 29 GLU HG3 H 1 2.85 0.01 . 2 . . . . . . . . 4739 1 226 . 1 1 30 30 PHE N N 15 120.8 0.1 . 1 . . . . . . . . 4739 1 227 . 1 1 30 30 PHE H H 1 9.16 0.01 . 1 . . . . . . . . 4739 1 228 . 1 1 30 30 PHE HA H 1 3.95 0.01 . 1 . . . . . . . . 4739 1 229 . 1 1 30 30 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 4739 1 230 . 1 1 30 30 PHE HB3 H 1 3.08 0.01 . 2 . . . . . . . . 4739 1 231 . 1 1 30 30 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 4739 1 232 . 1 1 30 30 PHE HD2 H 1 6.88 0.01 . 1 . . . . . . . . 4739 1 233 . 1 1 30 30 PHE HE1 H 1 7.2 0.01 . 1 . . . . . . . . 4739 1 234 . 1 1 30 30 PHE HE2 H 1 7.2 0.01 . 1 . . . . . . . . 4739 1 235 . 1 1 30 30 PHE HZ H 1 7.00 0.01 . 1 . . . . . . . . 4739 1 236 . 1 1 31 31 LYS N N 15 116.7 0.1 . 1 . . . . . . . . 4739 1 237 . 1 1 31 31 LYS H H 1 8.45 0.01 . 1 . . . . . . . . 4739 1 238 . 1 1 31 31 LYS HA H 1 3.03 0.01 . 1 . . . . . . . . 4739 1 239 . 1 1 31 31 LYS HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4739 1 240 . 1 1 31 31 LYS HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4739 1 241 . 1 1 31 31 LYS HG2 H 1 1.45 0.01 . 1 . . . . . . . . 4739 1 242 . 1 1 31 31 LYS HG3 H 1 1.45 0.01 . 1 . . . . . . . . 4739 1 243 . 1 1 31 31 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4739 1 244 . 1 1 31 31 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4739 1 245 . 1 1 31 31 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4739 1 246 . 1 1 31 31 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4739 1 247 . 1 1 32 32 PHE N N 15 115.07 0.1 . 1 . . . . . . . . 4739 1 248 . 1 1 32 32 PHE H H 1 7.43 0.01 . 1 . . . . . . . . 4739 1 249 . 1 1 32 32 PHE HA H 1 4.19 0.01 . 1 . . . . . . . . 4739 1 250 . 1 1 32 32 PHE HB2 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 251 . 1 1 32 32 PHE HB3 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 252 . 1 1 32 32 PHE HD1 H 1 7.33 0.01 . 1 . . . . . . . . 4739 1 253 . 1 1 32 32 PHE HD2 H 1 7.33 0.01 . 1 . . . . . . . . 4739 1 254 . 1 1 32 32 PHE HE1 H 1 7.27 0.01 . 1 . . . . . . . . 4739 1 255 . 1 1 32 32 PHE HE2 H 1 7.27 0.01 . 1 . . . . . . . . 4739 1 256 . 1 1 33 33 ILE N N 15 115.82 0.1 . 1 . . . . . . . . 4739 1 257 . 1 1 33 33 ILE H H 1 7.24 0.01 . 1 . . . . . . . . 4739 1 258 . 1 1 33 33 ILE HA H 1 3.15 0.01 . 1 . . . . . . . . 4739 1 259 . 1 1 33 33 ILE HB H 1 1.42 0.01 . 1 . . . . . . . . 4739 1 260 . 1 1 33 33 ILE HG12 H 1 1.04 0.01 . 2 . . . . . . . . 4739 1 261 . 1 1 33 33 ILE HG13 H 1 0.19 0.01 . 2 . . . . . . . . 4739 1 262 . 1 1 33 33 ILE HG21 H 1 0.53 0.01 . 1 . . . . . . . . 4739 1 263 . 1 1 33 33 ILE HG22 H 1 0.53 0.01 . 1 . . . . . . . . 4739 1 264 . 1 1 33 33 ILE HG23 H 1 0.53 0.01 . 1 . . . . . . . . 4739 1 265 . 1 1 33 33 ILE HD11 H 1 0.18 0.01 . 1 . . . . . . . . 4739 1 266 . 1 1 33 33 ILE HD12 H 1 0.18 0.01 . 1 . . . . . . . . 4739 1 267 . 1 1 33 33 ILE HD13 H 1 0.18 0.01 . 1 . . . . . . . . 4739 1 268 . 1 1 34 34 MET N N 15 112.7 0.1 . 1 . . . . . . . . 4739 1 269 . 1 1 34 34 MET H H 1 7.52 0.01 . 1 . . . . . . . . 4739 1 270 . 1 1 34 34 MET HA H 1 4.18 0.01 . 1 . . . . . . . . 4739 1 271 . 1 1 34 34 MET HB2 H 1 1.8 0.01 . 2 . . . . . . . . 4739 1 272 . 1 1 34 34 MET HB3 H 1 1.71 0.01 . 2 . . . . . . . . 4739 1 273 . 1 1 34 34 MET HG2 H 1 1.92 0.01 . 1 . . . . . . . . 4739 1 274 . 1 1 34 34 MET HG3 H 1 1.92 0.01 . 1 . . . . . . . . 4739 1 275 . 1 1 35 35 GLN N N 15 115.01 0.1 . 1 . . . . . . . . 4739 1 276 . 1 1 35 35 GLN H H 1 7.72 0.01 . 1 . . . . . . . . 4739 1 277 . 1 1 35 35 GLN HA H 1 4.24 0.01 . 1 . . . . . . . . 4739 1 278 . 1 1 35 35 GLN HB2 H 1 2.04 0.01 . 1 . . . . . . . . 4739 1 279 . 1 1 35 35 GLN HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4739 1 280 . 1 1 35 35 GLN HG2 H 1 2.4 0.01 . 1 . . . . . . . . 4739 1 281 . 1 1 35 35 GLN HG3 H 1 2.4 0.01 . 1 . . . . . . . . 4739 1 282 . 1 1 35 35 GLN HE21 H 1 7.18 0.01 . 2 . . . . . . . . 4739 1 283 . 1 1 35 35 GLN HE22 H 1 7.07 0.01 . 2 . . . . . . . . 4739 1 284 . 1 1 35 35 GLN NE2 N 15 109.17 0.1 . 1 . . . . . . . . 4739 1 285 . 1 1 36 36 LYS N N 15 117.39 0.1 . 1 . . . . . . . . 4739 1 286 . 1 1 36 36 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 4739 1 287 . 1 1 36 36 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4739 1 288 . 1 1 36 36 LYS HB2 H 1 1.68 0.01 . 1 . . . . . . . . 4739 1 289 . 1 1 36 36 LYS HB3 H 1 1.68 0.01 . 1 . . . . . . . . 4739 1 290 . 1 1 36 36 LYS HG2 H 1 1.27 0.01 . 1 . . . . . . . . 4739 1 291 . 1 1 36 36 LYS HG3 H 1 1.27 0.01 . 1 . . . . . . . . 4739 1 292 . 1 1 36 36 LYS HD2 H 1 1.53 0.01 . 1 . . . . . . . . 4739 1 293 . 1 1 36 36 LYS HD3 H 1 1.53 0.01 . 1 . . . . . . . . 4739 1 294 . 1 1 36 36 LYS HE2 H 1 2.87 0.01 . 1 . . . . . . . . 4739 1 295 . 1 1 36 36 LYS HE3 H 1 2.87 0.01 . 1 . . . . . . . . 4739 1 296 . 1 1 37 37 VAL N N 15 115.94 0.1 . 1 . . . . . . . . 4739 1 297 . 1 1 37 37 VAL H H 1 7.73 0.01 . 1 . . . . . . . . 4739 1 298 . 1 1 37 37 VAL HA H 1 4.7 0.01 . 1 . . . . . . . . 4739 1 299 . 1 1 37 37 VAL HB H 1 2.1 0.01 . 1 . . . . . . . . 4739 1 300 . 1 1 37 37 VAL HG11 H 1 1.17 0.01 . 2 . . . . . . . . 4739 1 301 . 1 1 37 37 VAL HG12 H 1 1.17 0.01 . 2 . . . . . . . . 4739 1 302 . 1 1 37 37 VAL HG13 H 1 1.17 0.01 . 2 . . . . . . . . 4739 1 303 . 1 1 37 37 VAL HG21 H 1 0.82 0.01 . 2 . . . . . . . . 4739 1 304 . 1 1 37 37 VAL HG22 H 1 0.82 0.01 . 2 . . . . . . . . 4739 1 305 . 1 1 37 37 VAL HG23 H 1 0.82 0.01 . 2 . . . . . . . . 4739 1 306 . 1 1 38 38 GLY N N 15 108.65 0.1 . 1 . . . . . . . . 4739 1 307 . 1 1 38 38 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 4739 1 308 . 1 1 38 38 GLY HA2 H 1 4.00 0.01 . 2 . . . . . . . . 4739 1 309 . 1 1 38 38 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . 4739 1 310 . 1 1 39 39 GLU N N 15 117.39 0.1 . 1 . . . . . . . . 4739 1 311 . 1 1 39 39 GLU H H 1 8.13 0.01 . 1 . . . . . . . . 4739 1 312 . 1 1 39 39 GLU HA H 1 4.27 0.01 . 1 . . . . . . . . 4739 1 313 . 1 1 39 39 GLU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4739 1 314 . 1 1 39 39 GLU HB3 H 1 1.92 0.01 . 1 . . . . . . . . 4739 1 315 . 1 1 39 39 GLU HG2 H 1 2.12 0.01 . 2 . . . . . . . . 4739 1 316 . 1 1 39 39 GLU HG3 H 1 2.24 0.01 . 2 . . . . . . . . 4739 1 317 . 1 1 40 40 GLU N N 15 117.79 0.1 . 1 . . . . . . . . 4739 1 318 . 1 1 40 40 GLU H H 1 8.05 0.01 . 1 . . . . . . . . 4739 1 319 . 1 1 40 40 GLU HA H 1 4.62 0.01 . 1 . . . . . . . . 4739 1 320 . 1 1 40 40 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 4739 1 321 . 1 1 40 40 GLU HB3 H 1 1.86 0.01 . 2 . . . . . . . . 4739 1 322 . 1 1 40 40 GLU HG2 H 1 2.23 0.01 . 1 . . . . . . . . 4739 1 323 . 1 1 40 40 GLU HG3 H 1 2.23 0.01 . 1 . . . . . . . . 4739 1 324 . 1 1 41 41 PRO HA H 1 4.33 0.01 . 1 . . . . . . . . 4739 1 325 . 1 1 41 41 PRO HB2 H 1 2.1 0.01 . 2 . . . . . . . . 4739 1 326 . 1 1 41 41 PRO HB3 H 1 2.27 0.01 . 2 . . . . . . . . 4739 1 327 . 1 1 41 41 PRO HD2 H 1 3.64 0.01 . 1 . . . . . . . . 4739 1 328 . 1 1 41 41 PRO HD3 H 1 3.64 0.01 . 1 . . . . . . . . 4739 1 329 . 1 1 42 42 LEU N N 15 119.47 0.1 . 1 . . . . . . . . 4739 1 330 . 1 1 42 42 LEU H H 1 7.73 0.01 . 1 . . . . . . . . 4739 1 331 . 1 1 42 42 LEU HA H 1 4.1 0.01 . 1 . . . . . . . . 4739 1 332 . 1 1 42 42 LEU HB2 H 1 1.91 0.01 . 1 . . . . . . . . 4739 1 333 . 1 1 42 42 LEU HB3 H 1 1.91 0.01 . 1 . . . . . . . . 4739 1 334 . 1 1 42 42 LEU HG H 1 1.91 0.01 . 1 . . . . . . . . 4739 1 335 . 1 1 42 42 LEU HD11 H 1 0.78 0.01 . 2 . . . . . . . . 4739 1 336 . 1 1 42 42 LEU HD12 H 1 0.78 0.01 . 2 . . . . . . . . 4739 1 337 . 1 1 42 42 LEU HD13 H 1 0.78 0.01 . 2 . . . . . . . . 4739 1 338 . 1 1 42 42 LEU HD21 H 1 0.81 0.01 . 2 . . . . . . . . 4739 1 339 . 1 1 42 42 LEU HD22 H 1 0.81 0.01 . 2 . . . . . . . . 4739 1 340 . 1 1 42 42 LEU HD23 H 1 0.81 0.01 . 2 . . . . . . . . 4739 1 341 . 1 1 43 43 THR N N 15 112.3 0.1 . 1 . . . . . . . . 4739 1 342 . 1 1 43 43 THR H H 1 9.00 0.01 . 1 . . . . . . . . 4739 1 343 . 1 1 43 43 THR HA H 1 4.45 0.01 . 1 . . . . . . . . 4739 1 344 . 1 1 43 43 THR HB H 1 4.67 0.01 . 1 . . . . . . . . 4739 1 345 . 1 1 43 43 THR HG21 H 1 1.37 0.01 . 1 . . . . . . . . 4739 1 346 . 1 1 43 43 THR HG22 H 1 1.37 0.01 . 1 . . . . . . . . 4739 1 347 . 1 1 43 43 THR HG23 H 1 1.37 0.01 . 1 . . . . . . . . 4739 1 348 . 1 1 44 44 ASP N N 15 119.82 0.1 . 1 . . . . . . . . 4739 1 349 . 1 1 44 44 ASP H H 1 8.89 0.01 . 1 . . . . . . . . 4739 1 350 . 1 1 44 44 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 4739 1 351 . 1 1 44 44 ASP HB2 H 1 2.82 0.01 . 2 . . . . . . . . 4739 1 352 . 1 1 44 44 ASP HB3 H 1 2.7 0.01 . 2 . . . . . . . . 4739 1 353 . 1 1 45 45 ALA N N 15 119.53 0.1 . 1 . . . . . . . . 4739 1 354 . 1 1 45 45 ALA H H 1 8.37 0.01 . 1 . . . . . . . . 4739 1 355 . 1 1 45 45 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 4739 1 356 . 1 1 45 45 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 4739 1 357 . 1 1 45 45 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4739 1 358 . 1 1 45 45 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 4739 1 359 . 1 1 46 46 GLU N N 15 116.98 0.1 . 1 . . . . . . . . 4739 1 360 . 1 1 46 46 GLU H H 1 7.72 0.01 . 1 . . . . . . . . 4739 1 361 . 1 1 46 46 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 4739 1 362 . 1 1 46 46 GLU HB2 H 1 2.03 0.01 . 1 . . . . . . . . 4739 1 363 . 1 1 46 46 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . 4739 1 364 . 1 1 46 46 GLU HG2 H 1 2.45 0.01 . 2 . . . . . . . . 4739 1 365 . 1 1 46 46 GLU HG3 H 1 2.38 0.01 . 2 . . . . . . . . 4739 1 366 . 1 1 47 47 VAL N N 15 120.16 0.1 . 1 . . . . . . . . 4739 1 367 . 1 1 47 47 VAL H H 1 8.49 0.01 . 1 . . . . . . . . 4739 1 368 . 1 1 47 47 VAL HA H 1 3.73 0.01 . 1 . . . . . . . . 4739 1 369 . 1 1 47 47 VAL HB H 1 2.36 0.01 . 1 . . . . . . . . 4739 1 370 . 1 1 47 47 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 4739 1 371 . 1 1 47 47 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 4739 1 372 . 1 1 47 47 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 4739 1 373 . 1 1 47 47 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . 4739 1 374 . 1 1 47 47 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . 4739 1 375 . 1 1 47 47 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . 4739 1 376 . 1 1 48 48 GLU N N 15 118.95 0.1 . 1 . . . . . . . . 4739 1 377 . 1 1 48 48 GLU H H 1 8.35 0.01 . 1 . . . . . . . . 4739 1 378 . 1 1 48 48 GLU HA H 1 4.04 0.01 . 1 . . . . . . . . 4739 1 379 . 1 1 48 48 GLU HB2 H 1 2.19 0.01 . 1 . . . . . . . . 4739 1 380 . 1 1 48 48 GLU HB3 H 1 2.19 0.01 . 1 . . . . . . . . 4739 1 381 . 1 1 48 48 GLU HG2 H 1 2.45 0.01 . 1 . . . . . . . . 4739 1 382 . 1 1 48 48 GLU HG3 H 1 2.45 0.01 . 1 . . . . . . . . 4739 1 383 . 1 1 49 49 GLU N N 15 117.15 0.1 . 1 . . . . . . . . 4739 1 384 . 1 1 49 49 GLU H H 1 7.85 0.01 . 1 . . . . . . . . 4739 1 385 . 1 1 49 49 GLU HA H 1 4.02 0.01 . 1 . . . . . . . . 4739 1 386 . 1 1 49 49 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 4739 1 387 . 1 1 49 49 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4739 1 388 . 1 1 49 49 GLU HG2 H 1 2.34 0.01 . 2 . . . . . . . . 4739 1 389 . 1 1 49 49 GLU HG3 H 1 2.4 0.01 . 2 . . . . . . . . 4739 1 390 . 1 1 50 50 ALA N N 15 119.99 0.1 . 1 . . . . . . . . 4739 1 391 . 1 1 50 50 ALA H H 1 8.05 0.01 . 1 . . . . . . . . 4739 1 392 . 1 1 50 50 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 4739 1 393 . 1 1 50 50 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4739 1 394 . 1 1 50 50 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4739 1 395 . 1 1 50 50 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4739 1 396 . 1 1 51 51 MET N N 15 118.54 0.1 . 1 . . . . . . . . 4739 1 397 . 1 1 51 51 MET H H 1 8.57 0.01 . 1 . . . . . . . . 4739 1 398 . 1 1 51 51 MET HA H 1 3.35 0.01 . 1 . . . . . . . . 4739 1 399 . 1 1 51 51 MET HB2 H 1 2.17 0.01 . 2 . . . . . . . . 4739 1 400 . 1 1 51 51 MET HB3 H 1 2.39 0.01 . 2 . . . . . . . . 4739 1 401 . 1 1 51 51 MET HG2 H 1 1.69 0.01 . 2 . . . . . . . . 4739 1 402 . 1 1 51 51 MET HG3 H 1 1.88 0.01 . 4 . . . . . . . . 4739 1 403 . 1 1 51 51 MET HE1 H 1 1.84 0.01 . 4 . . . . . . . . 4739 1 404 . 1 1 51 51 MET HE2 H 1 1.84 0.01 . 4 . . . . . . . . 4739 1 405 . 1 1 51 51 MET HE3 H 1 1.84 0.01 . 4 . . . . . . . . 4739 1 406 . 1 1 52 52 LYS N N 15 115.94 0.1 . 1 . . . . . . . . 4739 1 407 . 1 1 52 52 LYS H H 1 7.87 0.01 . 1 . . . . . . . . 4739 1 408 . 1 1 52 52 LYS HA H 1 4.01 0.01 . 1 . . . . . . . . 4739 1 409 . 1 1 52 52 LYS HB2 H 1 1.91 0.01 . 1 . . . . . . . . 4739 1 410 . 1 1 52 52 LYS HB3 H 1 1.91 0.01 . 1 . . . . . . . . 4739 1 411 . 1 1 52 52 LYS HG2 H 1 1.65 0.01 . 1 . . . . . . . . 4739 1 412 . 1 1 52 52 LYS HG3 H 1 1.65 0.01 . 1 . . . . . . . . 4739 1 413 . 1 1 52 52 LYS HD2 H 1 1.8 0.01 . 1 . . . . . . . . 4739 1 414 . 1 1 52 52 LYS HD3 H 1 1.8 0.01 . 1 . . . . . . . . 4739 1 415 . 1 1 52 52 LYS HE2 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 416 . 1 1 52 52 LYS HE3 H 1 3.22 0.01 . 1 . . . . . . . . 4739 1 417 . 1 1 53 53 GLU N N 15 114.67 0.1 . 1 . . . . . . . . 4739 1 418 . 1 1 53 53 GLU H H 1 7.65 0.01 . 1 . . . . . . . . 4739 1 419 . 1 1 53 53 GLU HA H 1 3.97 0.01 . 1 . . . . . . . . 4739 1 420 . 1 1 53 53 GLU HB2 H 1 2.26 0.01 . 2 . . . . . . . . 4739 1 421 . 1 1 53 53 GLU HB3 H 1 2.06 0.01 . 2 . . . . . . . . 4739 1 422 . 1 1 53 53 GLU HG2 H 1 2.43 0.01 . 1 . . . . . . . . 4739 1 423 . 1 1 53 53 GLU HG3 H 1 2.43 0.01 . 1 . . . . . . . . 4739 1 424 . 1 1 54 54 ALA N N 15 117.91 0.1 . 1 . . . . . . . . 4739 1 425 . 1 1 54 54 ALA H H 1 7.54 0.01 . 1 . . . . . . . . 4739 1 426 . 1 1 54 54 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 4739 1 427 . 1 1 54 54 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 4739 1 428 . 1 1 54 54 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 4739 1 429 . 1 1 54 54 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 4739 1 430 . 1 1 55 55 ASP N N 15 115.82 0.1 . 1 . . . . . . . . 4739 1 431 . 1 1 55 55 ASP H H 1 7.82 0.01 . 1 . . . . . . . . 4739 1 432 . 1 1 55 55 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 4739 1 433 . 1 1 55 55 ASP HB2 H 1 2.87 0.01 . 2 . . . . . . . . 4739 1 434 . 1 1 55 55 ASP HB3 H 1 2.2 0.01 . 2 . . . . . . . . 4739 1 435 . 1 1 56 56 GLU N N 15 124.79 0.1 . 1 . . . . . . . . 4739 1 436 . 1 1 56 56 GLU H H 1 7.56 0.01 . 1 . . . . . . . . 4739 1 437 . 1 1 56 56 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . 4739 1 438 . 1 1 56 56 GLU HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4739 1 439 . 1 1 56 56 GLU HB3 H 1 2.16 0.01 . 1 . . . . . . . . 4739 1 440 . 1 1 56 56 GLU HG2 H 1 2.57 0.01 . 2 . . . . . . . . 4739 1 441 . 1 1 56 56 GLU HG3 H 1 2.38 0.01 . 2 . . . . . . . . 4739 1 442 . 1 1 57 57 ASP N N 15 112.76 0.1 . 1 . . . . . . . . 4739 1 443 . 1 1 57 57 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 4739 1 444 . 1 1 57 57 ASP HA H 1 4.63 0.01 . 1 . . . . . . . . 4739 1 445 . 1 1 57 57 ASP HB2 H 1 3.08 0.01 . 2 . . . . . . . . 4739 1 446 . 1 1 57 57 ASP HB3 H 1 2.73 0.01 . 2 . . . . . . . . 4739 1 447 . 1 1 58 58 GLY N N 15 107.21 0.1 . 1 . . . . . . . . 4739 1 448 . 1 1 58 58 GLY H H 1 7.63 0.01 . 1 . . . . . . . . 4739 1 449 . 1 1 58 58 GLY HA2 H 1 3.92 0.01 . 2 . . . . . . . . 4739 1 450 . 1 1 58 58 GLY HA3 H 1 3.77 0.01 . 2 . . . . . . . . 4739 1 451 . 1 1 59 59 ASN N N 15 117.68 0.1 . 1 . . . . . . . . 4739 1 452 . 1 1 59 59 ASN H H 1 8.2 0.01 . 1 . . . . . . . . 4739 1 453 . 1 1 59 59 ASN HA H 1 4.6 0.01 . 1 . . . . . . . . 4739 1 454 . 1 1 59 59 ASN HB2 H 1 3.34 0.01 . 2 . . . . . . . . 4739 1 455 . 1 1 59 59 ASN HB3 H 1 2.65 0.01 . 2 . . . . . . . . 4739 1 456 . 1 1 59 59 ASN HD21 H 1 6.75 0.01 . 2 . . . . . . . . 4739 1 457 . 1 1 59 59 ASN HD22 H 1 7.81 0.01 . 2 . . . . . . . . 4739 1 458 . 1 1 59 59 ASN ND2 N 15 113.28 0.1 . 1 . . . . . . . . 4739 1 459 . 1 1 60 60 GLY N N 15 111.95 0.1 . 1 . . . . . . . . 4739 1 460 . 1 1 60 60 GLY H H 1 10.69 0.01 . 1 . . . . . . . . 4739 1 461 . 1 1 60 60 GLY HA2 H 1 4.24 0.01 . 2 . . . . . . . . 4739 1 462 . 1 1 60 60 GLY HA3 H 1 3.4 0.01 . 2 . . . . . . . . 4739 1 463 . 1 1 61 61 VAL N N 15 107.44 0.1 . 1 . . . . . . . . 4739 1 464 . 1 1 61 61 VAL H H 1 7.41 0.01 . 1 . . . . . . . . 4739 1 465 . 1 1 61 61 VAL HA H 1 4.83 0.01 . 1 . . . . . . . . 4739 1 466 . 1 1 61 61 VAL HB H 1 1.73 0.01 . 1 . . . . . . . . 4739 1 467 . 1 1 61 61 VAL HG11 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 468 . 1 1 61 61 VAL HG12 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 469 . 1 1 61 61 VAL HG13 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 470 . 1 1 61 61 VAL HG21 H 1 0.64 0.01 . 2 . . . . . . . . 4739 1 471 . 1 1 61 61 VAL HG22 H 1 0.64 0.01 . 2 . . . . . . . . 4739 1 472 . 1 1 61 61 VAL HG23 H 1 0.64 0.01 . 2 . . . . . . . . 4739 1 473 . 1 1 62 62 ILE N N 15 124.67 0.1 . 1 . . . . . . . . 4739 1 474 . 1 1 62 62 ILE H H 1 9.52 0.01 . 1 . . . . . . . . 4739 1 475 . 1 1 62 62 ILE HA H 1 5.2 0.01 . 1 . . . . . . . . 4739 1 476 . 1 1 62 62 ILE HB H 1 2.2 0.01 . 1 . . . . . . . . 4739 1 477 . 1 1 62 62 ILE HG12 H 1 1.26 0.01 . 2 . . . . . . . . 4739 1 478 . 1 1 62 62 ILE HG13 H 1 1.08 0.01 . 2 . . . . . . . . 4739 1 479 . 1 1 62 62 ILE HG21 H 1 1.25 0.01 . 1 . . . . . . . . 4739 1 480 . 1 1 62 62 ILE HG22 H 1 1.25 0.01 . 1 . . . . . . . . 4739 1 481 . 1 1 62 62 ILE HG23 H 1 1.25 0.01 . 1 . . . . . . . . 4739 1 482 . 1 1 62 62 ILE HD11 H 1 0.53 0.01 . 1 . . . . . . . . 4739 1 483 . 1 1 62 62 ILE HD12 H 1 0.53 0.01 . 1 . . . . . . . . 4739 1 484 . 1 1 62 62 ILE HD13 H 1 0.53 0.01 . 1 . . . . . . . . 4739 1 485 . 1 1 63 63 ASP N N 15 127.22 0.1 . 1 . . . . . . . . 4739 1 486 . 1 1 63 63 ASP H H 1 8.76 0.01 . 1 . . . . . . . . 4739 1 487 . 1 1 63 63 ASP HA H 1 5.12 0.01 . 1 . . . . . . . . 4739 1 488 . 1 1 63 63 ASP HB2 H 1 3.33 0.01 . 2 . . . . . . . . 4739 1 489 . 1 1 63 63 ASP HB3 H 1 2.55 0.01 . 2 . . . . . . . . 4739 1 490 . 1 1 64 64 ILE N N 15 114.84 0.1 . 1 . . . . . . . . 4739 1 491 . 1 1 64 64 ILE H H 1 8.19 0.01 . 1 . . . . . . . . 4739 1 492 . 1 1 64 64 ILE HA H 1 3.51 0.01 . 1 . . . . . . . . 4739 1 493 . 1 1 64 64 ILE HB H 1 1.71 0.01 . 1 . . . . . . . . 4739 1 494 . 1 1 64 64 ILE HG12 H 1 0.8 0.01 . 2 . . . . . . . . 4739 1 495 . 1 1 64 64 ILE HG13 H 1 -0.63 0.01 . 2 . . . . . . . . 4739 1 496 . 1 1 64 64 ILE HG21 H 1 0.64 0.01 . 1 . . . . . . . . 4739 1 497 . 1 1 64 64 ILE HG22 H 1 0.64 0.01 . 1 . . . . . . . . 4739 1 498 . 1 1 64 64 ILE HG23 H 1 0.64 0.01 . 1 . . . . . . . . 4739 1 499 . 1 1 64 64 ILE HD11 H 1 0.45 0.01 . 1 . . . . . . . . 4739 1 500 . 1 1 64 64 ILE HD12 H 1 0.45 0.01 . 1 . . . . . . . . 4739 1 501 . 1 1 64 64 ILE HD13 H 1 0.45 0.01 . 1 . . . . . . . . 4739 1 502 . 1 1 65 65 PRO HA H 1 4.22 0.01 . 1 . . . . . . . . 4739 1 503 . 1 1 65 65 PRO HB2 H 1 2.27 0.01 . 1 . . . . . . . . 4739 1 504 . 1 1 65 65 PRO HB3 H 1 2.27 0.01 . 1 . . . . . . . . 4739 1 505 . 1 1 65 65 PRO HG2 H 1 2.19 0.01 . 2 . . . . . . . . 4739 1 506 . 1 1 65 65 PRO HG3 H 1 1.86 0.01 . 2 . . . . . . . . 4739 1 507 . 1 1 65 65 PRO HD2 H 1 3.74 0.01 . 2 . . . . . . . . 4739 1 508 . 1 1 65 65 PRO HD3 H 1 3.51 0.01 . 2 . . . . . . . . 4739 1 509 . 1 1 66 66 GLU N N 15 115.42 0.1 . 1 . . . . . . . . 4739 1 510 . 1 1 66 66 GLU H H 1 8.38 0.01 . 1 . . . . . . . . 4739 1 511 . 1 1 66 66 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 4739 1 512 . 1 1 66 66 GLU HB2 H 1 2.62 0.01 . 2 . . . . . . . . 4739 1 513 . 1 1 66 66 GLU HB3 H 1 2.65 0.01 . 2 . . . . . . . . 4739 1 514 . 1 1 66 66 GLU HG2 H 1 2.42 0.01 . 2 . . . . . . . . 4739 1 515 . 1 1 66 66 GLU HG3 H 1 3.07 0.01 . 2 . . . . . . . . 4739 1 516 . 1 1 67 67 PHE N N 15 123.34 0.1 . 1 . . . . . . . . 4739 1 517 . 1 1 67 67 PHE H H 1 9.29 0.01 . 1 . . . . . . . . 4739 1 518 . 1 1 67 67 PHE HA H 1 4.17 0.01 . 1 . . . . . . . . 4739 1 519 . 1 1 67 67 PHE HB2 H 1 3.53 0.01 . 2 . . . . . . . . 4739 1 520 . 1 1 67 67 PHE HB3 H 1 3.36 0.01 . 2 . . . . . . . . 4739 1 521 . 1 1 67 67 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 4739 1 522 . 1 1 67 67 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 4739 1 523 . 1 1 67 67 PHE HE1 H 1 7.29 0.01 . 1 . . . . . . . . 4739 1 524 . 1 1 67 67 PHE HE2 H 1 7.29 0.01 . 1 . . . . . . . . 4739 1 525 . 1 1 67 67 PHE HZ H 1 7.16 0.01 . 1 . . . . . . . . 4739 1 526 . 1 1 68 68 MET N N 15 115.77 0.1 . 1 . . . . . . . . 4739 1 527 . 1 1 68 68 MET H H 1 8.98 0.01 . 1 . . . . . . . . 4739 1 528 . 1 1 68 68 MET HA H 1 3.93 0.01 . 1 . . . . . . . . 4739 1 529 . 1 1 68 68 MET HB2 H 1 2.34 0.01 . 2 . . . . . . . . 4739 1 530 . 1 1 68 68 MET HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4739 1 531 . 1 1 68 68 MET HG2 H 1 2.88 0.01 . 2 . . . . . . . . 4739 1 532 . 1 1 68 68 MET HG3 H 1 2.57 0.01 . 2 . . . . . . . . 4739 1 533 . 1 1 68 68 MET HE1 H 1 2.08 0.01 . 1 . . . . . . . . 4739 1 534 . 1 1 68 68 MET HE2 H 1 2.08 0.01 . 1 . . . . . . . . 4739 1 535 . 1 1 68 68 MET HE3 H 1 2.08 0.01 . 1 . . . . . . . . 4739 1 536 . 1 1 69 69 ASP N N 15 116.89 0.1 . 1 . . . . . . . . 4739 1 537 . 1 1 69 69 ASP H H 1 7.77 0.01 . 1 . . . . . . . . 4739 1 538 . 1 1 69 69 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4739 1 539 . 1 1 69 69 ASP HB2 H 1 2.7 0.01 . 2 . . . . . . . . 4739 1 540 . 1 1 69 69 ASP HB3 H 1 2.91 0.01 . 2 . . . . . . . . 4739 1 541 . 1 1 70 70 LEU N N 15 120.62 0.1 . 1 . . . . . . . . 4739 1 542 . 1 1 70 70 LEU H H 1 7.98 0.01 . 1 . . . . . . . . 4739 1 543 . 1 1 70 70 LEU HA H 1 4.09 0.01 . 1 . . . . . . . . 4739 1 544 . 1 1 70 70 LEU HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4739 1 545 . 1 1 70 70 LEU HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4739 1 546 . 1 1 70 70 LEU HG H 1 1.51 0.01 . 1 . . . . . . . . 4739 1 547 . 1 1 70 70 LEU HD21 H 1 0.94 0.01 . 2 . . . . . . . . 4739 1 548 . 1 1 70 70 LEU HD22 H 1 0.94 0.01 . 2 . . . . . . . . 4739 1 549 . 1 1 70 70 LEU HD23 H 1 0.94 0.01 . 2 . . . . . . . . 4739 1 550 . 1 1 70 70 LEU HD11 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 551 . 1 1 70 70 LEU HD12 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 552 . 1 1 70 70 LEU HD13 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 553 . 1 1 71 71 ILE N N 15 116.81 0.1 . 1 . . . . . . . . 4739 1 554 . 1 1 71 71 ILE H H 1 7.94 0.01 . 1 . . . . . . . . 4739 1 555 . 1 1 71 71 ILE HA H 1 3.63 0.01 . 1 . . . . . . . . 4739 1 556 . 1 1 71 71 ILE HB H 1 1.8 0.01 . 1 . . . . . . . . 4739 1 557 . 1 1 71 71 ILE HG12 H 1 0.99 0.01 . 2 . . . . . . . . 4739 1 558 . 1 1 71 71 ILE HG13 H 1 0.87 0.01 . 2 . . . . . . . . 4739 1 559 . 1 1 71 71 ILE HG21 H 1 0.68 0.01 . 1 . . . . . . . . 4739 1 560 . 1 1 71 71 ILE HG22 H 1 0.68 0.01 . 1 . . . . . . . . 4739 1 561 . 1 1 71 71 ILE HG23 H 1 0.68 0.01 . 1 . . . . . . . . 4739 1 562 . 1 1 71 71 ILE HD11 H 1 0.4 0.01 . 1 . . . . . . . . 4739 1 563 . 1 1 71 71 ILE HD12 H 1 0.4 0.01 . 1 . . . . . . . . 4739 1 564 . 1 1 71 71 ILE HD13 H 1 0.4 0.01 . 1 . . . . . . . . 4739 1 565 . 1 1 72 72 LYS N N 15 117.85 0.1 . 1 . . . . . . . . 4739 1 566 . 1 1 72 72 LYS H H 1 8.00 0.01 . 1 . . . . . . . . 4739 1 567 . 1 1 72 72 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4739 1 568 . 1 1 72 72 LYS HB2 H 1 1.93 0.01 . 1 . . . . . . . . 4739 1 569 . 1 1 72 72 LYS HB3 H 1 1.93 0.01 . 1 . . . . . . . . 4739 1 570 . 1 1 72 72 LYS HG2 H 1 1.42 0.01 . 1 . . . . . . . . 4739 1 571 . 1 1 72 72 LYS HG3 H 1 1.42 0.01 . 1 . . . . . . . . 4739 1 572 . 1 1 72 72 LYS HD2 H 1 1.65 0.01 . 1 . . . . . . . . 4739 1 573 . 1 1 72 72 LYS HD3 H 1 1.65 0.01 . 1 . . . . . . . . 4739 1 574 . 1 1 72 72 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4739 1 575 . 1 1 72 72 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 4739 1 576 . 1 1 73 73 LYS N N 15 120.45 0.1 . 1 . . . . . . . . 4739 1 577 . 1 1 73 73 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 4739 1 578 . 1 1 73 73 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 4739 1 579 . 1 1 73 73 LYS HB3 H 1 1.81 0.01 . 2 . . . . . . . . 4739 1 580 . 1 1 73 73 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . 4739 1 581 . 1 1 73 73 LYS HG2 H 1 1.47 0.01 . 1 . . . . . . . . 4739 1 582 . 1 1 73 73 LYS HG3 H 1 1.47 0.01 . 1 . . . . . . . . 4739 1 583 . 1 1 73 73 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 4739 1 584 . 1 1 73 73 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 4739 1 585 . 1 1 73 73 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . 4739 1 586 . 1 1 73 73 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . 4739 1 587 . 1 1 74 74 SER N N 15 113.45 0.1 . 1 . . . . . . . . 4739 1 588 . 1 1 74 74 SER H H 1 7.77 0.01 . 1 . . . . . . . . 4739 1 589 . 1 1 74 74 SER HA H 1 4.37 0.01 . 1 . . . . . . . . 4739 1 590 . 1 1 74 74 SER HB2 H 1 3.95 0.01 . 1 . . . . . . . . 4739 1 591 . 1 1 74 74 SER HB3 H 1 3.95 0.01 . 1 . . . . . . . . 4739 1 592 . 1 1 75 75 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . 4739 1 593 . 1 1 75 75 LYS HB3 H 1 1.8 0.01 . 2 . . . . . . . . 4739 1 594 . 1 1 75 75 LYS HB2 H 1 1.86 0.01 . 9 . . . . . . . . 4739 1 595 . 1 1 76 76 ASN N N 15 116.64 0.1 . 1 . . . . . . . . 4739 1 596 . 1 1 76 76 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 4739 1 597 . 1 1 76 76 ASN HA H 1 4.66 0.01 . 1 . . . . . . . . 4739 1 598 . 1 1 76 76 ASN HB2 H 1 2.82 0.01 . 2 . . . . . . . . 4739 1 599 . 1 1 76 76 ASN HB3 H 1 2.72 0.01 . 2 . . . . . . . . 4739 1 600 . 1 1 76 76 ASN HD21 H 1 7.52 0.01 . 1 . . . . . . . . 4739 1 601 . 1 1 76 76 ASN HD22 H 1 6.87 0.01 . 1 . . . . . . . . 4739 1 602 . 1 1 77 77 ALA N N 15 121.67 0.1 . 1 . . . . . . . . 4739 1 603 . 1 1 77 77 ALA H H 1 8.04 0.01 . 1 . . . . . . . . 4739 1 604 . 1 1 77 77 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 4739 1 605 . 1 1 77 77 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 4739 1 606 . 1 1 77 77 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 4739 1 607 . 1 1 77 77 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 4739 1 608 . 1 1 78 78 LEU N N 15 118.2 0.1 . 1 . . . . . . . . 4739 1 609 . 1 1 78 78 LEU H H 1 7.99 0.01 . 1 . . . . . . . . 4739 1 610 . 1 1 78 78 LEU HA H 1 4.32 0.01 . 1 . . . . . . . . 4739 1 611 . 1 1 78 78 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4739 1 612 . 1 1 78 78 LEU HB3 H 1 1.65 0.01 . 1 . . . . . . . . 4739 1 613 . 1 1 78 78 LEU HG H 1 1.62 0.01 . 1 . . . . . . . . 4739 1 614 . 1 1 78 78 LEU HD21 H 1 0.9 0.01 . 2 . . . . . . . . 4739 1 615 . 1 1 78 78 LEU HD22 H 1 0.9 0.01 . 2 . . . . . . . . 4739 1 616 . 1 1 78 78 LEU HD23 H 1 0.9 0.01 . 2 . . . . . . . . 4739 1 617 . 1 1 78 78 LEU HD11 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 618 . 1 1 78 78 LEU HD12 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 619 . 1 1 78 78 LEU HD13 H 1 0.85 0.01 . 2 . . . . . . . . 4739 1 620 . 1 1 79 79 LYS N N 15 121.38 0.1 . 1 . . . . . . . . 4739 1 621 . 1 1 79 79 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 4739 1 622 . 1 1 79 79 LYS HA H 1 4.34 0.01 . 1 . . . . . . . . 4739 1 623 . 1 1 79 79 LYS HB2 H 1 1.75 0.01 . 2 . . . . . . . . 4739 1 624 . 1 1 79 79 LYS HB3 H 1 1.83 0.01 . 2 . . . . . . . . 4739 1 625 . 1 1 79 79 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 4739 1 626 . 1 1 79 79 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 4739 1 627 . 1 1 79 79 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4739 1 628 . 1 1 79 79 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4739 1 629 . 1 1 80 80 GLU N N 15 120.97 0.1 . 1 . . . . . . . . 4739 1 630 . 1 1 80 80 GLU H H 1 8.38 0.01 . 1 . . . . . . . . 4739 1 631 . 1 1 80 80 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 4739 1 632 . 1 1 80 80 GLU HB2 H 1 2.11 0.01 . 2 . . . . . . . . 4739 1 633 . 1 1 80 80 GLU HB3 H 1 1.92 0.01 . 2 . . . . . . . . 4739 1 634 . 1 1 80 80 GLU HG2 H 1 2.27 0.01 . 1 . . . . . . . . 4739 1 635 . 1 1 80 80 GLU HG3 H 1 2.27 0.01 . 1 . . . . . . . . 4739 1 636 . 1 1 81 81 SER N N 15 120.17 0.1 . 9 . . . . . . . . 4739 1 637 . 1 1 81 81 SER H H 1 7.89 0.01 . 1 . . . . . . . . 4739 1 638 . 1 1 81 81 SER HA H 1 4.26 0.01 . 1 . . . . . . . . 4739 1 639 . 1 1 81 81 SER HB2 H 1 3.85 0.01 . 1 . . . . . . . . 4739 1 640 . 1 1 81 81 SER HB3 H 1 3.85 0.01 . 1 . . . . . . . . 4739 1 stop_ save_