data_6686 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6686 _Entry.Title ; 1H NMR assignments of the Ce2-TR1C complex at 298 K ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2005-06-13 _Entry.Accession_date 2005-06-13 _Entry.Last_release_date 2013-02-15 _Entry.Original_release_date 2013-02-15 _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 . _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 John Hutchinson . A Jr. 6686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 422 6686 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-02-15 2005-06-13 original author . 6686 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6686 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9305950 _Citation.Full_citation . _Citation.Title ; Solution Structure of the Paramagnetic Complex of the N-Terminal Domain of Calmodulin with Two Ce3+ Ions by 1H NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue 39 _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 11605 _Citation.Page_last 11618 _Citation.Year 1997 _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 Detlef Bentrop . . . 6686 1 2 Ivano Bertini . . . 6686 1 3 Mauro Cremonini . A . 6686 1 4 Sture Forsen . . . 6686 1 5 Claudio Luchinat . . . 6686 1 6 Anders Malmendal . . . 6686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6686 _Assembly.ID 1 _Assembly.Name 'Calmodulin N-Terminal Domain' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'calmodulin n-terminal domain' 1 $calmodulin . . yes native no yes . . . 6686 1 2 'Ce2-TR1C 1' 2 $entity_Ce2-TR1C . . . . . . . . . 6686 1 3 'Ce2-TR1C 2' 2 $entity_Ce2-TR1C . . . . . . . . . 6686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calmodulin _Entity.Sf_category entity _Entity.Sf_framecode calmodulin _Entity.Entry_ID 6686 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'calmodulin n-terminal domain' _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 ; MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARK ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18082 . "Calmodulin N-Lobe" . . . . . 98.68 80 100.00 100.00 5.11e-45 . . . . 6686 1 2 no BMRB 18302 . "CaM N-terminal domain" . . . . . 98.68 77 100.00 100.00 3.87e-45 . . . . 6686 1 3 no BMRB 4174 . TR1C . . . . . 100.00 81 100.00 100.00 7.49e-46 . . . . 6686 1 4 no BMRB 6861 . N-CamY . . . . . 98.68 78 98.67 100.00 7.39e-45 . . . . 6686 1 5 no BMRB 6862 . N-CamY . . . . . 98.68 78 98.67 100.00 7.39e-45 . . . . 6686 1 6 no PDB 1AK8 . "Nmr Solution Structure Of Cerium-Loaded Calmodulin Amino- Terminal Domain (Ce2-Tr1c), 23 Structures" . . . . . 98.68 76 100.00 100.00 4.43e-45 . . . . 6686 1 7 no PDB 1F70 . "Refined Solution Structure Of Calmodulin N-Terminal Domain" . . . . . 98.68 76 100.00 100.00 4.68e-45 . . . . 6686 1 8 no PDB 1J7O . "Solution Structure Of Calcium-calmodulin N-terminal Domain" . . . . . 97.37 76 100.00 100.00 2.37e-44 . . . . 6686 1 9 no PDB 1SW8 . "Solution Structure Of The N-Terminal Domain Of Human N60d Calmodulin Refined With Paramagnetism Based Strategy" . . . . . 98.68 79 98.67 100.00 3.23e-44 . . . . 6686 1 10 no PDB 2I08 . "Solvation Effect In Conformational Changes Of Ef-Hand Proteins: X-Ray Structure Of Ca2+-Saturated Double Mutant Q41l-K75i Of N-" . . . . . 96.05 78 97.26 98.63 2.09e-42 . . . . 6686 1 11 no PDB 2KUG . "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam N-terminal Domain" . . . . . 98.68 76 100.00 100.00 4.68e-45 . . . . 6686 1 12 no PDB 2LLO . "Solution Nmr-derived Structure Of Calmodulin N-lobe Bound With Er Alpha Peptide" . . . . . 98.68 80 100.00 100.00 5.11e-45 . . . . 6686 1 13 no PDB 2LQC . "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" . . . . . 98.68 77 100.00 100.00 3.87e-45 . . . . 6686 1 14 no PDB 2PQ3 . "N-Terminal Calmodulin Zn-Trapped Intermediate" . . . . . 98.68 76 100.00 100.00 4.68e-45 . . . . 6686 1 15 no PDB 3B32 . "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75" . . . . . 98.68 75 100.00 100.00 4.31e-45 . . . . 6686 1 16 no PDB 3IFK . "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-90" . . . . . 98.68 90 100.00 100.00 4.78e-45 . . . . 6686 1 17 no PDB 3UCT . "Structure Of Mn2+-Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" . . . . . 98.68 79 100.00 100.00 4.71e-45 . . . . 6686 1 18 no PDB 3UCW . "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin" . . . . . 98.68 79 100.00 100.00 4.71e-45 . . . . 6686 1 19 no PDB 3UCY . "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" . . . . . 98.68 79 100.00 100.00 4.71e-45 . . . . 6686 1 20 no PDB 4Q57 . "Crystal Structure Of The Plectin 1a Actin-binding Domain/n-terminal Domain Of Calmodulin Complex" . . . . . 85.53 65 100.00 100.00 1.26e-37 . . . . 6686 1 21 no EMBL CAA29381 . "unnamed protein product [Drosophila melanogaster]" . . . . . 76.32 58 100.00 100.00 1.86e-31 . . . . 6686 1 22 no EMBL CAB65357 . "putative calmodulin [Phallusia mammillata]" . . . . . 59.21 71 100.00 100.00 7.75e-23 . . . . 6686 1 23 no EMBL CCD82979 . "putative calmodulin [Schistosoma mansoni]" . . . . . 100.00 154 100.00 100.00 3.90e-45 . . . . 6686 1 24 no GB AAH53790 . "Cam protein, partial [Xenopus laevis]" . . . . . 100.00 143 100.00 100.00 1.07e-47 . . . . 6686 1 25 no GB ABW89042 . "calmodulin [Helianthus annuus]" . . . . . 51.32 39 97.44 97.44 5.31e-17 . . . . 6686 1 26 no GB ABW89043 . "calmodulin [Helianthus annuus]" . . . . . 51.32 39 97.44 97.44 5.31e-17 . . . . 6686 1 27 no GB ABW89044 . "calmodulin [Helianthus annuus]" . . . . . 51.32 39 97.44 97.44 5.31e-17 . . . . 6686 1 28 no GB ABW89045 . "calmodulin [Helianthus annuus]" . . . . . 51.32 39 97.44 97.44 5.31e-17 . . . . 6686 1 29 no REF XP_001869424 . "calmodulin [Culex quinquefasciatus]" . . . . . 77.63 110 100.00 100.00 5.11e-32 . . . . 6686 1 30 no REF XP_001995129 . "GH22800 [Drosophila grimshawi]" . . . . . 98.68 122 100.00 100.00 9.34e-45 . . . . 6686 1 31 no REF XP_002772218 . "calmodulin, putative [Perkinsus marinus ATCC 50983]" . . . . . 81.58 85 100.00 100.00 3.09e-35 . . . . 6686 1 32 no REF XP_005112967 . "PREDICTED: calmodulin-like, partial [Aplysia californica]" . . . . . 61.84 78 100.00 100.00 4.30e-24 . . . . 6686 1 33 no REF XP_005391108 . "PREDICTED: calmodulin, partial [Chinchilla lanigera]" . . . . . 100.00 95 100.00 100.00 8.87e-46 . . . . 6686 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 . MET . 6686 1 2 . ALA . 6686 1 3 . ASP . 6686 1 4 . GLN . 6686 1 5 . LEU . 6686 1 6 . THR . 6686 1 7 . GLU . 6686 1 8 . GLU . 6686 1 9 . GLN . 6686 1 10 . ILE . 6686 1 11 . ALA . 6686 1 12 . GLU . 6686 1 13 . PHE . 6686 1 14 . LYS . 6686 1 15 . GLU . 6686 1 16 . ALA . 6686 1 17 . PHE . 6686 1 18 . SER . 6686 1 19 . LEU . 6686 1 20 . PHE . 6686 1 21 . ASP . 6686 1 22 . LYS . 6686 1 23 . ASP . 6686 1 24 . GLY . 6686 1 25 . ASP . 6686 1 26 . GLY . 6686 1 27 . THR . 6686 1 28 . ILE . 6686 1 29 . THR . 6686 1 30 . THR . 6686 1 31 . LYS . 6686 1 32 . GLU . 6686 1 33 . LEU . 6686 1 34 . GLY . 6686 1 35 . THR . 6686 1 36 . VAL . 6686 1 37 . MET . 6686 1 38 . ARG . 6686 1 39 . SER . 6686 1 40 . LEU . 6686 1 41 . GLY . 6686 1 42 . GLN . 6686 1 43 . ASN . 6686 1 44 . PRO . 6686 1 45 . THR . 6686 1 46 . GLU . 6686 1 47 . ALA . 6686 1 48 . GLU . 6686 1 49 . LEU . 6686 1 50 . GLN . 6686 1 51 . ASP . 6686 1 52 . MET . 6686 1 53 . ILE . 6686 1 54 . ASN . 6686 1 55 . GLU . 6686 1 56 . VAL . 6686 1 57 . ASP . 6686 1 58 . ALA . 6686 1 59 . ASP . 6686 1 60 . GLY . 6686 1 61 . ASN . 6686 1 62 . GLY . 6686 1 63 . THR . 6686 1 64 . ILE . 6686 1 65 . ASP . 6686 1 66 . PHE . 6686 1 67 . PRO . 6686 1 68 . GLU . 6686 1 69 . PHE . 6686 1 70 . LEU . 6686 1 71 . THR . 6686 1 72 . MET . 6686 1 73 . MET . 6686 1 74 . ALA . 6686 1 75 . ARG . 6686 1 76 . LYS . 6686 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 . MET 1 1 6686 1 . ALA 2 2 6686 1 . ASP 3 3 6686 1 . GLN 4 4 6686 1 . LEU 5 5 6686 1 . THR 6 6 6686 1 . GLU 7 7 6686 1 . GLU 8 8 6686 1 . GLN 9 9 6686 1 . ILE 10 10 6686 1 . ALA 11 11 6686 1 . GLU 12 12 6686 1 . PHE 13 13 6686 1 . LYS 14 14 6686 1 . GLU 15 15 6686 1 . ALA 16 16 6686 1 . PHE 17 17 6686 1 . SER 18 18 6686 1 . LEU 19 19 6686 1 . PHE 20 20 6686 1 . ASP 21 21 6686 1 . LYS 22 22 6686 1 . ASP 23 23 6686 1 . GLY 24 24 6686 1 . ASP 25 25 6686 1 . GLY 26 26 6686 1 . THR 27 27 6686 1 . ILE 28 28 6686 1 . THR 29 29 6686 1 . THR 30 30 6686 1 . LYS 31 31 6686 1 . GLU 32 32 6686 1 . LEU 33 33 6686 1 . GLY 34 34 6686 1 . THR 35 35 6686 1 . VAL 36 36 6686 1 . MET 37 37 6686 1 . ARG 38 38 6686 1 . SER 39 39 6686 1 . LEU 40 40 6686 1 . GLY 41 41 6686 1 . GLN 42 42 6686 1 . ASN 43 43 6686 1 . PRO 44 44 6686 1 . THR 45 45 6686 1 . GLU 46 46 6686 1 . ALA 47 47 6686 1 . GLU 48 48 6686 1 . LEU 49 49 6686 1 . GLN 50 50 6686 1 . ASP 51 51 6686 1 . MET 52 52 6686 1 . ILE 53 53 6686 1 . ASN 54 54 6686 1 . GLU 55 55 6686 1 . VAL 56 56 6686 1 . ASP 57 57 6686 1 . ALA 58 58 6686 1 . ASP 59 59 6686 1 . GLY 60 60 6686 1 . ASN 61 61 6686 1 . GLY 62 62 6686 1 . THR 63 63 6686 1 . ILE 64 64 6686 1 . ASP 65 65 6686 1 . PHE 66 66 6686 1 . PRO 67 67 6686 1 . GLU 68 68 6686 1 . PHE 69 69 6686 1 . LEU 70 70 6686 1 . THR 71 71 6686 1 . MET 72 72 6686 1 . MET 73 73 6686 1 . ALA 74 74 6686 1 . ARG 75 75 6686 1 . LYS 76 76 6686 1 stop_ save_ save_entity_Ce2-TR1C _Entity.Sf_category entity _Entity.Sf_framecode entity_Ce2-TR1C _Entity.Entry_ID 6686 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Ce2-TR1C _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 . _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Ce2-TR1C abbreviation 6686 2 Ce2-TR1C common 6686 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 . Ce2-TR1C . 6686 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 6686 _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 $calmodulin . 9913 . no . bovine . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 6686 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 6686 _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 $calmodulin . 'recombinant technology' . 'E. Coli' . 562 . . . . . . . . . . . . . . . . . . . . . . . . . 6686 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_Ce2-TR1C _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Ce2-TR1C _Chem_comp.Entry_ID 6686 _Chem_comp.ID Ce2-TR1C _Chem_comp.Provenance . _Chem_comp.Name 'Ce2-TR1C complex' _Chem_comp.Type complex _Chem_comp.BMRB_code . _Chem_comp.PDB_code 1CLL _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 0 _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6686 _Sample.ID 1 _Sample.Type 'lyophilized powder' _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 'calmodulin n-terminal domain' . 1 $assembly 1 $calmodulin . . . . . mM . . . . 6686 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6686 _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 temperature 298 0 K 6686 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6686 _Software.ID 1 _Software.Name UXNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6686 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 6686 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6686 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6686 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 6686 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6686 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Prof. Kurt Wuthrich' . . 6686 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID '2D spectra analysis' 6686 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 6686 _Software.ID 4 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Peter Guntert' . . 6686 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 6686 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 6686 _Software.ID 5 _Software.Name CALIBRA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Peter Guntert' . . 6686 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 6686 _Software.ID 6 _Software.Name FANTASIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'L. Banci' . . 6686 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectometer _NMR_spectrometer.Entry_ID 6686 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'DRX 500' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_300MHz_spectometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 300MHz_spectometer _NMR_spectrometer.Entry_ID 6686 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AC-P 300' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 300 save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6686 _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 protons . . . . ppm 4.81 direct internal . . . . . . . . . . 6686 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6686 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 6686 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA HA H 1 4.12 . . . . . . . 2 ALA HA . 6686 1 2 . 1 1 2 2 ALA HB1 H 1 1.55 . . . . . . . 2 ALA HB . 6686 1 3 . 1 1 2 2 ALA HB2 H 1 1.55 . . . . . . . 2 ALA HB . 6686 1 4 . 1 1 2 2 ALA HB3 H 1 1.55 . . . . . . . 2 ALA HB . 6686 1 5 . 1 1 3 3 ASP H H 1 8.70 . . . . . . . 3 ASP H . 6686 1 6 . 1 1 3 3 ASP HA H 1 4.67 . . . . . . . 3 ASP HA . 6686 1 7 . 1 1 3 3 ASP HB2 H 1 2.59 . . . . . . . 3 ASP HB2 . 6686 1 8 . 1 1 3 3 ASP HB3 H 1 2.74 . . . . . . . 3 ASP HB3 . 6686 1 9 . 1 1 4 4 GLN H H 1 8.74 . . . . . . . 4 GLN H . 6686 1 10 . 1 1 4 4 GLN HA H 1 4.41 . . . . . . . 4 GLN HA . 6686 1 11 . 1 1 4 4 GLN HB2 H 1 2.02 . . . . . . . 4 GLN HB2 . 6686 1 12 . 1 1 4 4 GLN HB3 H 1 2.14 . . . . . . . 4 GLN HB3 . 6686 1 13 . 1 1 4 4 GLN HG2 H 1 2.41 . . . . . . . 4 GLN HG2 . 6686 1 14 . 1 1 5 5 LEU H H 1 8.40 . . . . . . . 5 LEU H . 6686 1 15 . 1 1 5 5 LEU HA H 1 4.71 . . . . . . . 5 LEU HA . 6686 1 16 . 1 1 5 5 LEU HB2 H 1 1.57 . . . . . . . 5 LEU HB2 . 6686 1 17 . 1 1 5 5 LEU HB3 H 1 1.81 . . . . . . . 5 LEU HB3 . 6686 1 18 . 1 1 5 5 LEU HG H 1 1.76 . . . . . . . 5 LEU HG . 6686 1 19 . 1 1 5 5 LEU HD11 H 1 0.98 . . . . . . . 5 LEU HD1 . 6686 1 20 . 1 1 5 5 LEU HD12 H 1 0.98 . . . . . . . 5 LEU HD1 . 6686 1 21 . 1 1 5 5 LEU HD13 H 1 0.98 . . . . . . . 5 LEU HD1 . 6686 1 22 . 1 1 6 6 THR H H 1 8.82 . . . . . . . 6 THR H . 6686 1 23 . 1 1 6 6 THR HA H 1 4.53 . . . . . . . 6 THR HA . 6686 1 24 . 1 1 6 6 THR HB H 1 4.85 . . . . . . . 6 THR HB . 6686 1 25 . 1 1 6 6 THR HG21 H 1 1.40 . . . . . . . 6 THR HG1 . 6686 1 26 . 1 1 6 6 THR HG22 H 1 1.40 . . . . . . . 6 THR HG1 . 6686 1 27 . 1 1 6 6 THR HG23 H 1 1.40 . . . . . . . 6 THR HG1 . 6686 1 28 . 1 1 7 7 GLU H H 1 9.11 . . . . . . . 7 GLU H . 6686 1 29 . 1 1 7 7 GLU HA H 1 4.08 . . . . . . . 7 GLU HA . 6686 1 30 . 1 1 7 7 GLU HB2 H 1 2.15 . . . . . . . 7 GLU HB2 . 6686 1 31 . 1 1 7 7 GLU HG2 H 1 2.45 . . . . . . . 7 GLU HG2 . 6686 1 32 . 1 1 7 7 GLU HG3 H 1 2.52 . . . . . . . 7 GLU HG3 . 6686 1 33 . 1 1 8 8 GLU H H 1 8.79 . . . . . . . 8 GLU H . 6686 1 34 . 1 1 8 8 GLU HA H 1 4.16 . . . . . . . 8 GLU HA . 6686 1 35 . 1 1 8 8 GLU HB2 H 1 2.01 . . . . . . . 8 GLU HB2 . 6686 1 36 . 1 1 8 8 GLU HB3 H 1 2.13 . . . . . . . 8 GLU HB3 . 6686 1 37 . 1 1 8 8 GLU HG2 H 1 2.36 . . . . . . . 8 GLU HG2 . 6686 1 38 . 1 1 8 8 GLU HG3 H 1 2.44 . . . . . . . 8 GLU HG3 . 6686 1 39 . 1 1 9 9 GLN H H 1 7.85 . . . . . . . 9 GLN H . 6686 1 40 . 1 1 9 9 GLN HA H 1 3.96 . . . . . . . 9 GLN HA . 6686 1 41 . 1 1 9 9 GLN HB2 H 1 1.84 . . . . . . . 9 GLN HB2 . 6686 1 42 . 1 1 9 9 GLN HB3 H 1 2.46 . . . . . . . 9 GLN HB3 . 6686 1 43 . 1 1 9 9 GLN HG2 H 1 2.44 . . . . . . . 9 GLN HG2 . 6686 1 44 . 1 1 9 9 GLN HE21 H 1 6.86 . . . . . . . 9 GLN HE21 . 6686 1 45 . 1 1 9 9 GLN HE22 H 1 7.56 . . . . . . . 9 GLN HE22 . 6686 1 46 . 1 1 10 10 ILE H H 1 8.51 . . . . . . . 10 ILE H . 6686 1 47 . 1 1 10 10 ILE HA H 1 3.87 . . . . . . . 10 ILE HA . 6686 1 48 . 1 1 10 10 ILE HB H 1 2.10 . . . . . . . 10 ILE HB . 6686 1 49 . 1 1 10 10 ILE HG12 H 1 1.24 . . . . . . . 10 ILE HG12 . 6686 1 50 . 1 1 10 10 ILE HG13 H 1 1.90 . . . . . . . 10 ILE HG13 . 6686 1 51 . 1 1 10 10 ILE HG21 H 1 1.25 . . . . . . . 10 ILE HG2 . 6686 1 52 . 1 1 10 10 ILE HG22 H 1 1.25 . . . . . . . 10 ILE HG2 . 6686 1 53 . 1 1 10 10 ILE HG23 H 1 1.25 . . . . . . . 10 ILE HG2 . 6686 1 54 . 1 1 10 10 ILE HD11 H 1 0.98 . . . . . . . 10 ILE HD1 . 6686 1 55 . 1 1 10 10 ILE HD12 H 1 0.98 . . . . . . . 10 ILE HD1 . 6686 1 56 . 1 1 10 10 ILE HD13 H 1 0.98 . . . . . . . 10 ILE HD1 . 6686 1 57 . 1 1 11 11 ALA H H 1 8.14 . . . . . . . 11 ALA H . 6686 1 58 . 1 1 11 11 ALA HA H 1 4.22 . . . . . . . 11 ALA HA . 6686 1 59 . 1 1 11 11 ALA HB1 H 1 1.62 . . . . . . . 11 ALA HB . 6686 1 60 . 1 1 11 11 ALA HB2 H 1 1.62 . . . . . . . 11 ALA HB . 6686 1 61 . 1 1 11 11 ALA HB3 H 1 1.62 . . . . . . . 11 ALA HB . 6686 1 62 . 1 1 12 12 GLU H H 1 7.90 . . . . . . . 12 GLU H . 6686 1 63 . 1 1 12 12 GLU HA H 1 4.20 . . . . . . . 12 GLU HA . 6686 1 64 . 1 1 12 12 GLU HB2 H 1 1.97 . . . . . . . 12 GLU HB2 . 6686 1 65 . 1 1 12 12 GLU HB3 H 1 2.12 . . . . . . . 12 GLU HB3 . 6686 1 66 . 1 1 12 12 GLU HG2 H 1 2.26 . . . . . . . 12 GLU HG2 . 6686 1 67 . 1 1 12 12 GLU HG3 H 1 2.52 . . . . . . . 12 GLU HG3 . 6686 1 68 . 1 1 13 13 PHE H H 1 8.63 . . . . . . . 13 PHE H . 6686 1 69 . 1 1 13 13 PHE HA H 1 4.93 . . . . . . . 13 PHE HA . 6686 1 70 . 1 1 13 13 PHE HB2 H 1 3.44 . . . . . . . 13 PHE HB2 . 6686 1 71 . 1 1 13 13 PHE HB3 H 1 3.51 . . . . . . . 13 PHE HB3 . 6686 1 72 . 1 1 13 13 PHE HD1 H 1 7.18 . . . . . . . 13 PHE HD1 . 6686 1 73 . 1 1 13 13 PHE HE1 H 1 7.25 . . . . . . . 13 PHE HE1 . 6686 1 74 . 1 1 14 14 LYS H H 1 9.25 . . . . . . . 14 LYS H . 6686 1 75 . 1 1 14 14 LYS HA H 1 4.04 . . . . . . . 14 LYS HA . 6686 1 76 . 1 1 14 14 LYS HB2 H 1 2.01 . . . . . . . 14 LYS HB2 . 6686 1 77 . 1 1 14 14 LYS HG2 H 1 1.13 . . . . . . . 14 LYS HG2 . 6686 1 78 . 1 1 14 14 LYS HG3 H 1 1.41 . . . . . . . 14 LYS HG3 . 6686 1 79 . 1 1 14 14 LYS HD2 H 1 1.55 . . . . . . . 14 LYS HD2 . 6686 1 80 . 1 1 14 14 LYS HE2 H 1 2.79 . . . . . . . 14 LYS HE2 . 6686 1 81 . 1 1 15 15 GLU H H 1 7.86 . . . . . . . 15 GLU H . 6686 1 82 . 1 1 15 15 GLU HA H 1 4.19 . . . . . . . 15 GLU HA . 6686 1 83 . 1 1 15 15 GLU HB2 H 1 2.19 . . . . . . . 15 GLU HB2 . 6686 1 84 . 1 1 15 15 GLU HB3 H 1 2.29 . . . . . . . 15 GLU HB3 . 6686 1 85 . 1 1 15 15 GLU HG2 H 1 2.41 . . . . . . . 15 GLU HG2 . 6686 1 86 . 1 1 15 15 GLU HG3 H 1 2.51 . . . . . . . 15 GLU HG3 . 6686 1 87 . 1 1 16 16 ALA H H 1 8.01 . . . . . . . 16 ALA H . 6686 1 88 . 1 1 16 16 ALA HA H 1 4.07 . . . . . . . 16 ALA HA . 6686 1 89 . 1 1 16 16 ALA HB1 H 1 1.78 . . . . . . . 16 ALA HB . 6686 1 90 . 1 1 16 16 ALA HB2 H 1 1.78 . . . . . . . 16 ALA HB . 6686 1 91 . 1 1 16 16 ALA HB3 H 1 1.78 . . . . . . . 16 ALA HB . 6686 1 92 . 1 1 17 17 PHE H H 1 8.70 . . . . . . . 17 PHE H . 6686 1 93 . 1 1 17 17 PHE HA H 1 2.59 . . . . . . . 17 PHE HA . 6686 1 94 . 1 1 17 17 PHE HB2 H 1 2.73 . . . . . . . 17 PHE HB2 . 6686 1 95 . 1 1 17 17 PHE HB3 H 1 3.05 . . . . . . . 17 PHE HB3 . 6686 1 96 . 1 1 17 17 PHE HD1 H 1 6.30 . . . . . . . 17 PHE HD1 . 6686 1 97 . 1 1 17 17 PHE HE1 H 1 7.01 . . . . . . . 17 PHE HE1 . 6686 1 98 . 1 1 17 17 PHE HZ H 1 7.62 . . . . . . . 17 PHE HZ . 6686 1 99 . 1 1 18 18 SER H H 1 7.74 . . . . . . . 18 SER H . 6686 1 100 . 1 1 18 18 SER HA H 1 3.81 . . . . . . . 18 SER HA . 6686 1 101 . 1 1 18 18 SER HB2 H 1 4.05 . . . . . . . 18 SER HB2 . 6686 1 102 . 1 1 19 19 LEU H H 1 7.19 . . . . . . . 19 LEU H . 6686 1 103 . 1 1 19 19 LEU HA H 1 3.92 . . . . . . . 19 LEU HA . 6686 1 104 . 1 1 19 19 LEU HB2 H 1 1.48 . . . . . . . 19 LEU HB2 . 6686 1 105 . 1 1 19 19 LEU HG H 1 1.28 . . . . . . . 19 LEU HG . 6686 1 106 . 1 1 19 19 LEU HD11 H 1 0.62 . . . . . . . 19 LEU HD1 . 6686 1 107 . 1 1 19 19 LEU HD12 H 1 0.62 . . . . . . . 19 LEU HD1 . 6686 1 108 . 1 1 19 19 LEU HD13 H 1 0.62 . . . . . . . 19 LEU HD1 . 6686 1 109 . 1 1 19 19 LEU HD21 H 1 0.79 . . . . . . . 19 LEU HD2 . 6686 1 110 . 1 1 19 19 LEU HD22 H 1 0.79 . . . . . . . 19 LEU HD2 . 6686 1 111 . 1 1 19 19 LEU HD23 H 1 0.79 . . . . . . . 19 LEU HD2 . 6686 1 112 . 1 1 20 20 PHE H H 1 6.46 . . . . . . . 20 PHE H . 6686 1 113 . 1 1 20 20 PHE HA H 1 3.64 . . . . . . . 20 PHE HA . 6686 1 114 . 1 1 20 20 PHE HB2 H 1 0.68 . . . . . . . 20 PHE HB2 . 6686 1 115 . 1 1 20 20 PHE HB3 H 1 1.05 . . . . . . . 20 PHE HB3 . 6686 1 116 . 1 1 20 20 PHE HD1 H 1 6.63 . . . . . . . 20 PHE HD1 . 6686 1 117 . 1 1 20 20 PHE HE1 H 1 6.95 . . . . . . . 20 PHE HE1 . 6686 1 118 . 1 1 21 21 ASP H H 1 6.29 . . . . . . . 21 ASP H . 6686 1 119 . 1 1 21 21 ASP HA H 1 -3.75 . . . . . . . 21 ASP HA . 6686 1 120 . 1 1 21 21 ASP HB2 H 1 -5.2 . . . . . . . 21 ASP HB2 . 6686 1 121 . 1 1 21 21 ASP HB3 H 1 0.48 . . . . . . . 21 ASP HB3 . 6686 1 122 . 1 1 22 22 LYS H H 1 8.76 . . . . . . . 22 LYS H . 6686 1 123 . 1 1 23 23 ASP H H 1 12.6 . . . . . . . 23 ASP H . 6686 1 124 . 1 1 24 24 GLY H H 1 9.2 . . . . . . . 24 GLY H . 6686 1 125 . 1 1 25 25 ASP H H 1 11.8 . . . . . . . 25 ASP H . 6686 1 126 . 1 1 25 25 ASP HA H 1 6.04 . . . . . . . 25 ASP HA . 6686 1 127 . 1 1 25 25 ASP HB2 H 1 0.34 . . . . . . . 25 ASP HB2 . 6686 1 128 . 1 1 25 25 ASP HB3 H 1 4.18 . . . . . . . 25 ASP HB3 . 6686 1 129 . 1 1 26 26 GLY H H 1 15.7 . . . . . . . 26 GLY H . 6686 1 130 . 1 1 26 26 GLY HA2 H 1 6.11 . . . . . . . 26 GLY HA2 . 6686 1 131 . 1 1 26 26 GLY HA3 H 1 7.36 . . . . . . . 26 GLY HA3 . 6686 1 132 . 1 1 27 27 THR H H 1 21.7 . . . . . . . 27 THR H . 6686 1 133 . 1 1 27 27 THR HA H 1 7.23 . . . . . . . 27 THR HA . 6686 1 134 . 1 1 28 28 ILE H H 1 8.53 . . . . . . . 28 ILE H . 6686 1 135 . 1 1 28 28 ILE HA H 1 -9.0 . . . . . . . 28 ILE HA . 6686 1 136 . 1 1 28 28 ILE HB H 1 -1.13 . . . . . . . 28 ILE HB . 6686 1 137 . 1 1 28 28 ILE HG12 H 1 -5.4 . . . . . . . 28 ILE HG12 . 6686 1 138 . 1 1 28 28 ILE HG13 H 1 -3.1 . . . . . . . 28 ILE HG13 . 6686 1 139 . 1 1 28 28 ILE HG21 H 1 -1.88 . . . . . . . 28 ILE HG2 . 6686 1 140 . 1 1 28 28 ILE HG22 H 1 -1.88 . . . . . . . 28 ILE HG2 . 6686 1 141 . 1 1 28 28 ILE HG23 H 1 -1.88 . . . . . . . 28 ILE HG2 . 6686 1 142 . 1 1 28 28 ILE HD11 H 1 -1.77 . . . . . . . 28 ILE HD1 . 6686 1 143 . 1 1 28 28 ILE HD12 H 1 -1.77 . . . . . . . 28 ILE HD1 . 6686 1 144 . 1 1 28 28 ILE HD13 H 1 -1.77 . . . . . . . 28 ILE HD1 . 6686 1 145 . 1 1 29 29 THR H H 1 6.4 . . . . . . . 29 THR H . 6686 1 146 . 1 1 29 29 THR HA H 1 4.05 . . . . . . . 29 THR HA . 6686 1 147 . 1 1 29 29 THR HG1 H 1 5.25 . . . . . . . 29 THR HG1 . 6686 1 148 . 1 1 30 30 THR H H 1 8.82 . . . . . . . 30 THR H . 6686 1 149 . 1 1 30 30 THR HA H 1 3.35 . . . . . . . 30 THR HA . 6686 1 150 . 1 1 30 30 THR HB H 1 4.09 . . . . . . . 30 THR HB . 6686 1 151 . 1 1 30 30 THR HG21 H 1 0.98 . . . . . . . 30 THR HG1 . 6686 1 152 . 1 1 30 30 THR HG22 H 1 0.98 . . . . . . . 30 THR HG1 . 6686 1 153 . 1 1 30 30 THR HG23 H 1 0.98 . . . . . . . 30 THR HG1 . 6686 1 154 . 1 1 31 31 LYS H H 1 7.93 . . . . . . . 31 LYS H . 6686 1 155 . 1 1 31 31 LYS HA H 1 4.49 . . . . . . . 31 LYS HA . 6686 1 156 . 1 1 31 31 LYS HB2 H 1 2.65 . . . . . . . 31 LYS HB2 . 6686 1 157 . 1 1 31 31 LYS HB3 H 1 2.81 . . . . . . . 31 LYS HB3 . 6686 1 158 . 1 1 31 31 LYS HG2 H 1 2.12 . . . . . . . 31 LYS HG2 . 6686 1 159 . 1 1 31 31 LYS HD2 H 1 2.32 . . . . . . . 31 LYS HD2 . 6686 1 160 . 1 1 31 31 LYS HD3 H 1 2.26 . . . . . . . 31 LYS HD3 . 6686 1 161 . 1 1 31 31 LYS HE2 H 1 3.47 . . . . . . . 31 LYS HE2 . 6686 1 162 . 1 1 32 32 GLU H H 1 8.92 . . . . . . . 32 GLU H . 6686 1 163 . 1 1 32 32 GLU HA H 1 5.25 . . . . . . . 32 GLU HA . 6686 1 164 . 1 1 32 32 GLU HB2 H 1 1.82 . . . . . . . 32 GLU HB2 . 6686 1 165 . 1 1 32 32 GLU HB3 H 1 1.99 . . . . . . . 32 GLU HB3 . 6686 1 166 . 1 1 33 33 LEU H H 1 8.16 . . . . . . . 33 LEU H . 6686 1 167 . 1 1 33 33 LEU HA H 1 3.60 . . . . . . . 33 LEU HA . 6686 1 168 . 1 1 33 33 LEU HB2 H 1 0.81 . . . . . . . 33 LEU HB2 . 6686 1 169 . 1 1 33 33 LEU HB3 H 1 1.36 . . . . . . . 33 LEU HB3 . 6686 1 170 . 1 1 33 33 LEU HG H 1 0.93 . . . . . . . 33 LEU HG . 6686 1 171 . 1 1 33 33 LEU HD11 H 1 -.01 . . . . . . . 33 LEU HD1 . 6686 1 172 . 1 1 33 33 LEU HD12 H 1 -.01 . . . . . . . 33 LEU HD1 . 6686 1 173 . 1 1 33 33 LEU HD13 H 1 -.01 . . . . . . . 33 LEU HD1 . 6686 1 174 . 1 1 33 33 LEU HD21 H 1 0.08 . . . . . . . 33 LEU HD2 . 6686 1 175 . 1 1 33 33 LEU HD22 H 1 0.08 . . . . . . . 33 LEU HD2 . 6686 1 176 . 1 1 33 33 LEU HD23 H 1 0.08 . . . . . . . 33 LEU HD2 . 6686 1 177 . 1 1 34 34 GLY H H 1 8.63 . . . . . . . 34 GLY H . 6686 1 178 . 1 1 34 34 GLY HA2 H 1 3.51 . . . . . . . 34 GLY HA2 . 6686 1 179 . 1 1 34 34 GLY HA3 H 1 4.03 . . . . . . . 34 GLY HA3 . 6686 1 180 . 1 1 35 35 THR H H 1 8.29 . . . . . . . 35 THR H . 6686 1 181 . 1 1 35 35 THR HA H 1 4.11 . . . . . . . 35 THR HA . 6686 1 182 . 1 1 35 35 THR HB H 1 4.66 . . . . . . . 35 THR HB . 6686 1 183 . 1 1 35 35 THR HG21 H 1 1.66 . . . . . . . 35 THR HG1 . 6686 1 184 . 1 1 35 35 THR HG22 H 1 1.66 . . . . . . . 35 THR HG1 . 6686 1 185 . 1 1 35 35 THR HG23 H 1 1.66 . . . . . . . 35 THR HG1 . 6686 1 186 . 1 1 36 36 VAL H H 1 7.24 . . . . . . . 36 VAL H . 6686 1 187 . 1 1 36 36 VAL HA H 1 3.49 . . . . . . . 36 VAL HA . 6686 1 188 . 1 1 36 36 VAL HB H 1 1.65 . . . . . . . 36 VAL HB . 6686 1 189 . 1 1 36 36 VAL HG11 H 1 0.14 . . . . . . . 36 VAL HG1 . 6686 1 190 . 1 1 36 36 VAL HG12 H 1 0.14 . . . . . . . 36 VAL HG1 . 6686 1 191 . 1 1 36 36 VAL HG13 H 1 0.14 . . . . . . . 36 VAL HG1 . 6686 1 192 . 1 1 36 36 VAL HG21 H 1 0.40 . . . . . . . 36 VAL HG2 . 6686 1 193 . 1 1 36 36 VAL HG22 H 1 0.40 . . . . . . . 36 VAL HG2 . 6686 1 194 . 1 1 36 36 VAL HG23 H 1 0.40 . . . . . . . 36 VAL HG2 . 6686 1 195 . 1 1 37 37 MET H H 1 8.23 . . . . . . . 37 MET H . 6686 1 196 . 1 1 37 37 MET HA H 1 3.90 . . . . . . . 37 MET HA . 6686 1 197 . 1 1 37 37 MET HB2 H 1 1.77 . . . . . . . 37 MET HB2 . 6686 1 198 . 1 1 37 37 MET HB3 H 1 1.89 . . . . . . . 37 MET HB3 . 6686 1 199 . 1 1 37 37 MET HG2 H 1 2.39 . . . . . . . 37 MET HG2 . 6686 1 200 . 1 1 37 37 MET HG3 H 1 2.48 . . . . . . . 37 MET HG3 . 6686 1 201 . 1 1 38 38 ARG H H 1 8.54 . . . . . . . 38 ARG H . 6686 1 202 . 1 1 38 38 ARG HA H 1 4.78 . . . . . . . 38 ARG HA . 6686 1 203 . 1 1 38 38 ARG HB2 H 1 1.89 . . . . . . . 38 ARG HB2 . 6686 1 204 . 1 1 38 38 ARG HG2 H 1 1.96 . . . . . . . 38 ARG HG2 . 6686 1 205 . 1 1 38 38 ARG HD2 H 1 3.21 . . . . . . . 38 ARG HD2 . 6686 1 206 . 1 1 38 38 ARG HD3 H 1 3.37 . . . . . . . 38 ARG HD3 . 6686 1 207 . 1 1 38 38 ARG HE H 1 7.60 . . . . . . . 38 ARG HE . 6686 1 208 . 1 1 39 39 SER H H 1 7.84 . . . . . . . 39 SER H . 6686 1 209 . 1 1 39 39 SER HA H 1 4.40 . . . . . . . 39 SER HA . 6686 1 210 . 1 1 39 39 SER HB2 H 1 4.08 . . . . . . . 39 SER HB2 . 6686 1 211 . 1 1 40 40 LEU H H 1 7.27 . . . . . . . 40 LEU H . 6686 1 212 . 1 1 40 40 LEU HA H 1 4.37 . . . . . . . 40 LEU HA . 6686 1 213 . 1 1 40 40 LEU HB2 H 1 1.68 . . . . . . . 40 LEU HB2 . 6686 1 214 . 1 1 40 40 LEU HB3 H 1 1.76 . . . . . . . 40 LEU HB3 . 6686 1 215 . 1 1 40 40 LEU HG H 1 1.68 . . . . . . . 40 LEU HG . 6686 1 216 . 1 1 40 40 LEU HD11 H 1 0.65 . . . . . . . 40 LEU HD1 . 6686 1 217 . 1 1 40 40 LEU HD12 H 1 0.65 . . . . . . . 40 LEU HD1 . 6686 1 218 . 1 1 40 40 LEU HD13 H 1 0.65 . . . . . . . 40 LEU HD1 . 6686 1 219 . 1 1 41 41 GLY H H 1 7.77 . . . . . . . 41 GLY H . 6686 1 220 . 1 1 41 41 GLY HA2 H 1 3.73 . . . . . . . 41 GLY HA2 . 6686 1 221 . 1 1 41 41 GLY HA3 H 1 4.20 . . . . . . . 41 GLY HA3 . 6686 1 222 . 1 1 42 42 GLN H H 1 7.79 . . . . . . . 42 GLN H . 6686 1 223 . 1 1 42 42 GLN HA H 1 4.43 . . . . . . . 42 GLN HA . 6686 1 224 . 1 1 42 42 GLN HB2 H 1 1.56 . . . . . . . 42 GLN HB2 . 6686 1 225 . 1 1 42 42 GLN HB3 H 1 2.06 . . . . . . . 42 GLN HB3 . 6686 1 226 . 1 1 42 42 GLN HG2 H 1 2.14 . . . . . . . 42 GLN HG2 . 6686 1 227 . 1 1 42 42 GLN HE21 H 1 6.69 . . . . . . . 42 GLN HE21 . 6686 1 228 . 1 1 42 42 GLN HE22 H 1 7.25 . . . . . . . 42 GLN HE22 . 6686 1 229 . 1 1 43 43 ASN H H 1 8.70 . . . . . . . 43 ASN H . 6686 1 230 . 1 1 43 43 ASN HA H 1 5.17 . . . . . . . 43 ASN HA . 6686 1 231 . 1 1 43 43 ASN HB2 H 1 2.50 . . . . . . . 43 ASN HB2 . 6686 1 232 . 1 1 43 43 ASN HB3 H 1 2.78 . . . . . . . 43 ASN HB3 . 6686 1 233 . 1 1 43 43 ASN HD21 H 1 6.75 . . . . . . . 43 ASN HD21 . 6686 1 234 . 1 1 43 43 ASN HD22 H 1 7.56 . . . . . . . 43 ASN HD22 . 6686 1 235 . 1 1 44 44 PRO HA H 1 4.69 . . . . . . . 44 PRO HA . 6686 1 236 . 1 1 44 44 PRO HB2 H 1 1.83 . . . . . . . 44 PRO HB2 . 6686 1 237 . 1 1 44 44 PRO HB3 H 1 2.15 . . . . . . . 44 PRO HB3 . 6686 1 238 . 1 1 44 44 PRO HG2 H 1 1.86 . . . . . . . 44 PRO HG2 . 6686 1 239 . 1 1 44 44 PRO HD2 H 1 3.22 . . . . . . . 44 PRO HD2 . 6686 1 240 . 1 1 44 44 PRO HD3 H 1 3.55 . . . . . . . 44 PRO HD3 . 6686 1 241 . 1 1 45 45 THR H H 1 8.67 . . . . . . . 45 THR H . 6686 1 242 . 1 1 45 45 THR HA H 1 4.45 . . . . . . . 45 THR HA . 6686 1 243 . 1 1 45 45 THR HB H 1 4.71 . . . . . . . 45 THR HB . 6686 1 244 . 1 1 45 45 THR HG21 H 1 1.36 . . . . . . . 45 THR HG1 . 6686 1 245 . 1 1 45 45 THR HG22 H 1 1.36 . . . . . . . 45 THR HG1 . 6686 1 246 . 1 1 45 45 THR HG23 H 1 1.36 . . . . . . . 45 THR HG1 . 6686 1 247 . 1 1 46 46 GLU H H 1 8.84 . . . . . . . 46 GLU H . 6686 1 248 . 1 1 46 46 GLU HA H 1 3.97 . . . . . . . 46 GLU HA . 6686 1 249 . 1 1 46 46 GLU HB2 H 1 2.07 . . . . . . . 46 GLU HB2 . 6686 1 250 . 1 1 46 46 GLU HG2 H 1 2.39 . . . . . . . 46 GLU HG2 . 6686 1 251 . 1 1 47 47 ALA H H 1 8.29 . . . . . . . 47 ALA H . 6686 1 252 . 1 1 47 47 ALA HA H 1 4.08 . . . . . . . 47 ALA HA . 6686 1 253 . 1 1 47 47 ALA HB1 H 1 1.39 . . . . . . . 47 ALA HB . 6686 1 254 . 1 1 47 47 ALA HB2 H 1 1.39 . . . . . . . 47 ALA HB . 6686 1 255 . 1 1 47 47 ALA HB3 H 1 1.39 . . . . . . . 47 ALA HB . 6686 1 256 . 1 1 48 48 GLU H H 1 7.67 . . . . . . . 48 GLU H . 6686 1 257 . 1 1 48 48 GLU HA H 1 3.93 . . . . . . . 48 GLU HA . 6686 1 258 . 1 1 48 48 GLU HB2 H 1 2.26 . . . . . . . 48 GLU HB2 . 6686 1 259 . 1 1 49 49 LEU H H 1 8.02 . . . . . . . 49 LEU H . 6686 1 260 . 1 1 49 49 LEU HA H 1 3.81 . . . . . . . 49 LEU HA . 6686 1 261 . 1 1 49 49 LEU HB2 H 1 0.97 . . . . . . . 49 LEU HB2 . 6686 1 262 . 1 1 49 49 LEU HB3 H 1 1.93 . . . . . . . 49 LEU HB3 . 6686 1 263 . 1 1 49 49 LEU HG H 1 1.64 . . . . . . . 49 LEU HG . 6686 1 264 . 1 1 49 49 LEU HD11 H 1 0.60 . . . . . . . 49 LEU HD1 . 6686 1 265 . 1 1 49 49 LEU HD12 H 1 0.60 . . . . . . . 49 LEU HD1 . 6686 1 266 . 1 1 49 49 LEU HD13 H 1 0.60 . . . . . . . 49 LEU HD1 . 6686 1 267 . 1 1 49 49 LEU HD21 H 1 0.78 . . . . . . . 49 LEU HD2 . 6686 1 268 . 1 1 49 49 LEU HD22 H 1 0.78 . . . . . . . 49 LEU HD2 . 6686 1 269 . 1 1 49 49 LEU HD23 H 1 0.78 . . . . . . . 49 LEU HD2 . 6686 1 270 . 1 1 50 50 GLN H H 1 8.12 . . . . . . . 50 GLN H . 6686 1 271 . 1 1 50 50 GLN HA H 1 3.55 . . . . . . . 50 GLN HA . 6686 1 272 . 1 1 50 50 GLN HB2 H 1 2.11 . . . . . . . 50 GLN HB2 . 6686 1 273 . 1 1 50 50 GLN HG2 H 1 2.40 . . . . . . . 50 GLN HG2 . 6686 1 274 . 1 1 50 50 GLN HE21 H 1 6.90 . . . . . . . 50 GLN HE21 . 6686 1 275 . 1 1 50 50 GLN HE22 H 1 7.50 . . . . . . . 50 GLN HE22 . 6686 1 276 . 1 1 51 51 ASP H H 1 7.99 . . . . . . . 51 ASP H . 6686 1 277 . 1 1 51 51 ASP HA H 1 4.30 . . . . . . . 51 ASP HA . 6686 1 278 . 1 1 51 51 ASP HB2 H 1 2.56 . . . . . . . 51 ASP HB2 . 6686 1 279 . 1 1 51 51 ASP HB3 H 1 2.70 . . . . . . . 51 ASP HB3 . 6686 1 280 . 1 1 52 52 MET H H 1 7.56 . . . . . . . 52 MET H . 6686 1 281 . 1 1 52 52 MET HA H 1 3.65 . . . . . . . 52 MET HA . 6686 1 282 . 1 1 52 52 MET HB2 H 1 1.50 . . . . . . . 52 MET HB2 . 6686 1 283 . 1 1 52 52 MET HB3 H 1 1.84 . . . . . . . 52 MET HB3 . 6686 1 284 . 1 1 52 52 MET HG2 H 1 2.16 . . . . . . . 52 MET HG2 . 6686 1 285 . 1 1 52 52 MET HG3 H 1 2.45 . . . . . . . 52 MET HG3 . 6686 1 286 . 1 1 53 53 ILE H H 1 7.10 . . . . . . . 53 ILE H . 6686 1 287 . 1 1 53 53 ILE HA H 1 2.07 . . . . . . . 53 ILE HA . 6686 1 288 . 1 1 53 53 ILE HB H 1 1.12 . . . . . . . 53 ILE HB . 6686 1 289 . 1 1 53 53 ILE HG12 H 1 -0.26 . . . . . . . 53 ILE HG12 . 6686 1 290 . 1 1 53 53 ILE HG13 H 1 0.51 . . . . . . . 53 ILE HG13 . 6686 1 291 . 1 1 53 53 ILE HG21 H 1 -1.02 . . . . . . . 53 ILE HG2 . 6686 1 292 . 1 1 53 53 ILE HG22 H 1 -1.02 . . . . . . . 53 ILE HG2 . 6686 1 293 . 1 1 53 53 ILE HG23 H 1 -1.02 . . . . . . . 53 ILE HG2 . 6686 1 294 . 1 1 53 53 ILE HD11 H 1 -0.66 . . . . . . . 53 ILE HD1 . 6686 1 295 . 1 1 53 53 ILE HD12 H 1 -0.66 . . . . . . . 53 ILE HD1 . 6686 1 296 . 1 1 53 53 ILE HD13 H 1 -0.66 . . . . . . . 53 ILE HD1 . 6686 1 297 . 1 1 54 54 ASN H H 1 8.23 . . . . . . . 54 ASN H . 6686 1 298 . 1 1 54 54 ASN HA H 1 4.40 . . . . . . . 54 ASN HA . 6686 1 299 . 1 1 54 54 ASN HB2 H 1 2.96 . . . . . . . 54 ASN HB2 . 6686 1 300 . 1 1 54 54 ASN HD21 H 1 7.15 . . . . . . . 54 ASN HD21 . 6686 1 301 . 1 1 54 54 ASN HD22 H 1 7.95 . . . . . . . 54 ASN HD22 . 6686 1 302 . 1 1 55 55 GLU H H 1 7.30 . . . . . . . 55 GLU H . 6686 1 303 . 1 1 55 55 GLU HA H 1 3.91 . . . . . . . 55 GLU HA . 6686 1 304 . 1 1 55 55 GLU HB2 H 1 1.73 . . . . . . . 55 GLU HB2 . 6686 1 305 . 1 1 55 55 GLU HB3 H 1 1.86 . . . . . . . 55 GLU HB3 . 6686 1 306 . 1 1 55 55 GLU HG2 H 1 2.12 . . . . . . . 55 GLU HG2 . 6686 1 307 . 1 1 55 55 GLU HG3 H 1 2.27 . . . . . . . 55 GLU HG3 . 6686 1 308 . 1 1 56 56 VAL H H 1 6.23 . . . . . . . 56 VAL H . 6686 1 309 . 1 1 56 56 VAL HA H 1 3.98 . . . . . . . 56 VAL HA . 6686 1 310 . 1 1 56 56 VAL HB H 1 1.37 . . . . . . . 56 VAL HB . 6686 1 311 . 1 1 56 56 VAL HG11 H 1 -0.59 . . . . . . . 56 VAL HG1 . 6686 1 312 . 1 1 56 56 VAL HG12 H 1 -0.59 . . . . . . . 56 VAL HG1 . 6686 1 313 . 1 1 56 56 VAL HG13 H 1 -0.59 . . . . . . . 56 VAL HG1 . 6686 1 314 . 1 1 56 56 VAL HG21 H 1 0.15 . . . . . . . 56 VAL HG2 . 6686 1 315 . 1 1 56 56 VAL HG22 H 1 0.15 . . . . . . . 56 VAL HG2 . 6686 1 316 . 1 1 56 56 VAL HG23 H 1 0.15 . . . . . . . 56 VAL HG2 . 6686 1 317 . 1 1 57 57 ASP H H 1 7.01 . . . . . . . 57 ASP H . 6686 1 318 . 1 1 57 57 ASP HA H 1 3.63 . . . . . . . 57 ASP HA . 6686 1 319 . 1 1 57 57 ASP HB2 H 1 -1.17 . . . . . . . 57 ASP HB2 . 6686 1 320 . 1 1 59 59 ASP H H 1 11.6 . . . . . . . 59 ASP H . 6686 1 321 . 1 1 59 59 ASP HA H 1 5.49 . . . . . . . 59 ASP HA . 6686 1 322 . 1 1 59 59 ASP HB2 H 1 0.48 . . . . . . . 59 ASP HB2 . 6686 1 323 . 1 1 59 59 ASP HB3 H 1 1.47 . . . . . . . 59 ASP HB3 . 6686 1 324 . 1 1 60 60 GLY H H 1 14.8 . . . . . . . 60 GLY H . 6686 1 325 . 1 1 60 60 GLY HA2 H 1 6.42 . . . . . . . 60 GLY HA2 . 6686 1 326 . 1 1 60 60 GLY HA3 H 1 7.69 . . . . . . . 60 GLY HA3 . 6686 1 327 . 1 1 61 61 ASN H H 1 20.4 . . . . . . . 61 ASN H . 6686 1 328 . 1 1 61 61 ASN HA H 1 6.61 . . . . . . . 61 ASN HA . 6686 1 329 . 1 1 61 61 ASN HB2 H 1 3.38 . . . . . . . 61 ASN HB2 . 6686 1 330 . 1 1 61 61 ASN HB3 H 1 3.00 . . . . . . . 61 ASN HB3 . 6686 1 331 . 1 1 62 62 GLY H H 1 14.8 . . . . . . . 62 GLY H . 6686 1 332 . 1 1 62 62 GLY HA2 H 1 4.0 . . . . . . . 62 GLY HA2 . 6686 1 333 . 1 1 63 63 THR HA H 1 2.14 . . . . . . . 63 THR HA . 6686 1 334 . 1 1 64 64 ILE H H 1 7.16 . . . . . . . 64 ILE H . 6686 1 335 . 1 1 64 64 ILE HA H 1 0.4 . . . . . . . 64 ILE HA . 6686 1 336 . 1 1 64 64 ILE HB H 1 0.13 . . . . . . . 64 ILE HB . 6686 1 337 . 1 1 64 64 ILE HG12 H 1 -1.41 . . . . . . . 64 ILE HG12 . 6686 1 338 . 1 1 64 64 ILE HG13 H 1 -2.41 . . . . . . . 64 ILE HG13 . 6686 1 339 . 1 1 64 64 ILE HG21 H 1 -0.36 . . . . . . . 64 ILE HG2 . 6686 1 340 . 1 1 64 64 ILE HG22 H 1 -0.36 . . . . . . . 64 ILE HG2 . 6686 1 341 . 1 1 64 64 ILE HG23 H 1 -0.36 . . . . . . . 64 ILE HG2 . 6686 1 342 . 1 1 64 64 ILE HD11 H 1 -1.71 . . . . . . . 64 ILE HD1 . 6686 1 343 . 1 1 64 64 ILE HD12 H 1 -1.71 . . . . . . . 64 ILE HD1 . 6686 1 344 . 1 1 64 64 ILE HD13 H 1 -1.71 . . . . . . . 64 ILE HD1 . 6686 1 345 . 1 1 65 65 ASP H H 1 17.5 . . . . . . . 65 ASP H . 6686 1 346 . 1 1 65 65 ASP HA H 1 8.36 . . . . . . . 65 ASP HA . 6686 1 347 . 1 1 65 65 ASP HB2 H 1 6.77 . . . . . . . 65 ASP HB2 . 6686 1 348 . 1 1 65 65 ASP HB3 H 1 10.08 . . . . . . . 65 ASP HB3 . 6686 1 349 . 1 1 66 66 PHE H H 1 10.65 . . . . . . . 66 PHE H . 6686 1 350 . 1 1 66 66 PHE HA H 1 4.59 . . . . . . . 66 PHE HA . 6686 1 351 . 1 1 66 66 PHE HB2 H 1 2.81 . . . . . . . 66 PHE HB2 . 6686 1 352 . 1 1 66 66 PHE HB3 H 1 3.65 . . . . . . . 66 PHE HB3 . 6686 1 353 . 1 1 66 66 PHE HD1 H 1 7.06 . . . . . . . 66 PHE HD1 . 6686 1 354 . 1 1 66 66 PHE HE1 H 1 7.36 . . . . . . . 66 PHE HE1 . 6686 1 355 . 1 1 66 66 PHE HZ H 1 7.50 . . . . . . . 66 PHE HZ . 6686 1 356 . 1 1 67 67 PRO HA H 1 4.32 . . . . . . . 67 PRO HA . 6686 1 357 . 1 1 67 67 PRO HB2 H 1 2.48 . . . . . . . 67 PRO HB2 . 6686 1 358 . 1 1 67 67 PRO HB3 H 1 2.62 . . . . . . . 67 PRO HB3 . 6686 1 359 . 1 1 67 67 PRO HG2 H 1 2.47 . . . . . . . 67 PRO HG2 . 6686 1 360 . 1 1 67 67 PRO HG3 H 1 3.02 . . . . . . . 67 PRO HG3 . 6686 1 361 . 1 1 67 67 PRO HD2 H 1 4.71 . . . . . . . 67 PRO HD2 . 6686 1 362 . 1 1 67 67 PRO HD3 H 1 5.36 . . . . . . . 67 PRO HD3 . 6686 1 363 . 1 1 68 68 GLU H H 1 9.86 . . . . . . . 68 GLU H . 6686 1 364 . 1 1 68 68 GLU HA H 1 4.21 . . . . . . . 68 GLU HA . 6686 1 365 . 1 1 68 68 GLU HB2 H 1 0.93 . . . . . . . 68 GLU HB2 . 6686 1 366 . 1 1 68 68 GLU HB3 H 1 4.08 . . . . . . . 68 GLU HB3 . 6686 1 367 . 1 1 69 69 PHE H H 1 9.44 . . . . . . . 69 PHE H . 6686 1 368 . 1 1 69 69 PHE HA H 1 3.58 . . . . . . . 69 PHE HA . 6686 1 369 . 1 1 69 69 PHE HB2 H 1 2.96 . . . . . . . 69 PHE HB2 . 6686 1 370 . 1 1 69 69 PHE HD1 H 1 6.49 . . . . . . . 69 PHE HD1 . 6686 1 371 . 1 1 69 69 PHE HE1 H 1 6.69 . . . . . . . 69 PHE HE1 . 6686 1 372 . 1 1 69 69 PHE HZ H 1 6.81 . . . . . . . 69 PHE HZ . 6686 1 373 . 1 1 70 70 LEU H H 1 8.38 . . . . . . . 70 LEU H . 6686 1 374 . 1 1 70 70 LEU HA H 1 3.25 . . . . . . . 70 LEU HA . 6686 1 375 . 1 1 70 70 LEU HB2 H 1 1.13 . . . . . . . 70 LEU HB2 . 6686 1 376 . 1 1 70 70 LEU HB3 H 1 1.77 . . . . . . . 70 LEU HB3 . 6686 1 377 . 1 1 70 70 LEU HG H 1 1.07 . . . . . . . 70 LEU HG . 6686 1 378 . 1 1 70 70 LEU HD11 H 1 0.53 . . . . . . . 70 LEU HD1 . 6686 1 379 . 1 1 70 70 LEU HD12 H 1 0.53 . . . . . . . 70 LEU HD1 . 6686 1 380 . 1 1 70 70 LEU HD13 H 1 0.53 . . . . . . . 70 LEU HD1 . 6686 1 381 . 1 1 70 70 LEU HD21 H 1 0.70 . . . . . . . 70 LEU HD2 . 6686 1 382 . 1 1 70 70 LEU HD22 H 1 0.70 . . . . . . . 70 LEU HD2 . 6686 1 383 . 1 1 70 70 LEU HD23 H 1 0.70 . . . . . . . 70 LEU HD2 . 6686 1 384 . 1 1 71 71 THR H H 1 7.44 . . . . . . . 71 THR H . 6686 1 385 . 1 1 71 71 THR HA H 1 3.73 . . . . . . . 71 THR HA . 6686 1 386 . 1 1 71 71 THR HB H 1 4.14 . . . . . . . 71 THR HB . 6686 1 387 . 1 1 71 71 THR HG21 H 1 1.08 . . . . . . . 71 THR HG1 . 6686 1 388 . 1 1 71 71 THR HG22 H 1 1.08 . . . . . . . 71 THR HG1 . 6686 1 389 . 1 1 71 71 THR HG23 H 1 1.08 . . . . . . . 71 THR HG1 . 6686 1 390 . 1 1 72 72 MET H H 1 7.45 . . . . . . . 72 MET H . 6686 1 391 . 1 1 72 72 MET HA H 1 3.47 . . . . . . . 72 MET HA . 6686 1 392 . 1 1 72 72 MET HB2 H 1 1.41 . . . . . . . 72 MET HB2 . 6686 1 393 . 1 1 72 72 MET HB3 H 1 1.70 . . . . . . . 72 MET HB3 . 6686 1 394 . 1 1 72 72 MET HG2 H 1 1.82 . . . . . . . 72 MET HG2 . 6686 1 395 . 1 1 72 72 MET HG3 H 1 1.95 . . . . . . . 72 MET HG3 . 6686 1 396 . 1 1 73 73 MET H H 1 7.57 . . . . . . . 73 MET H . 6686 1 397 . 1 1 73 73 MET HA H 1 3.97 . . . . . . . 73 MET HA . 6686 1 398 . 1 1 73 73 MET HB2 H 1 1.04 . . . . . . . 73 MET HB2 . 6686 1 399 . 1 1 73 73 MET HG2 H 1 1.15 . . . . . . . 73 MET HG2 . 6686 1 400 . 1 1 73 73 MET HG3 H 1 1.26 . . . . . . . 73 MET HG3 . 6686 1 401 . 1 1 73 73 MET HE1 H 1 1.40 . . . . . . . 73 MET HE . 6686 1 402 . 1 1 73 73 MET HE2 H 1 1.40 . . . . . . . 73 MET HE . 6686 1 403 . 1 1 73 73 MET HE3 H 1 1.40 . . . . . . . 73 MET HE . 6686 1 404 . 1 1 74 74 ALA H H 1 7.48 . . . . . . . 74 ALA H . 6686 1 405 . 1 1 74 74 ALA HA H 1 4.22 . . . . . . . 74 ALA HA . 6686 1 406 . 1 1 74 74 ALA HB1 H 1 1.30 . . . . . . . 74 ALA HB . 6686 1 407 . 1 1 74 74 ALA HB2 H 1 1.30 . . . . . . . 74 ALA HB . 6686 1 408 . 1 1 74 74 ALA HB3 H 1 1.30 . . . . . . . 74 ALA HB . 6686 1 409 . 1 1 75 75 ARG H H 1 7.36 . . . . . . . 75 ARG H . 6686 1 410 . 1 1 75 75 ARG HA H 1 4.18 . . . . . . . 75 ARG HA . 6686 1 411 . 1 1 75 75 ARG HB2 H 1 1.69 . . . . . . . 75 ARG HB2 . 6686 1 412 . 1 1 75 75 ARG HB3 H 1 1.81 . . . . . . . 75 ARG HB3 . 6686 1 413 . 1 1 75 75 ARG HG2 H 1 1.55 . . . . . . . 75 ARG HG2 . 6686 1 414 . 1 1 75 75 ARG HD2 H 1 3.04 . . . . . . . 75 ARG HD2 . 6686 1 415 . 1 1 75 75 ARG HE H 1 7.06 . . . . . . . 75 ARG HE . 6686 1 416 . 1 1 76 76 LYS H H 1 7.66 . . . . . . . 76 LYS H . 6686 1 417 . 1 1 76 76 LYS HA H 1 4.09 . . . . . . . 76 LYS HA . 6686 1 418 . 1 1 76 76 LYS HB2 H 1 1.68 . . . . . . . 76 LYS HB2 . 6686 1 419 . 1 1 76 76 LYS HB3 H 1 1.80 . . . . . . . 76 LYS HB3 . 6686 1 420 . 1 1 76 76 LYS HG2 H 1 1.38 . . . . . . . 76 LYS HG2 . 6686 1 421 . 1 1 76 76 LYS HD2 H 1 1.62 . . . . . . . 76 LYS HD2 . 6686 1 422 . 1 1 76 76 LYS HE2 H 1 2.94 . . . . . . . 76 LYS HE2 . 6686 1 stop_ save_