data_5738 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5738 _Entry.Title ; The NMR Structure of a Bifunctional Rhodamine Labeled N-domain of Troponin C in Complex with the Regulatory 'Switch' Peptide from Troponin I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-14 _Entry.Accession_date 2003-03-14 _Entry.Last_release_date 2003-08-07 _Entry.Original_release_date 2003-08-07 _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 P. Mercier . . . 5738 2 R. Ferguson . E. . 5738 3 M. Irving . . . 5738 4 J. Corrie . E.T. . 5738 5 D. Trentham . R. . 5738 6 B. Sykes . D. . 5738 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5738 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 629 5738 '13C chemical shifts' 263 5738 '15N chemical shifts' 87 5738 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 . . 2003-08-07 2003-03-14 original author . 5738 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5738 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22580599 _Citation.DOI . _Citation.PubMed_ID 12693929 _Citation.Full_citation . _Citation.Title ; NMR Structure of a Bifunctional Rhodamine Labeled N-domain of Troponin C Complexed with the Regulatory 'Switch' Peptide from Troponin I: Implications for in situ Fluorescence Studies in Muscle Fibers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 15 _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 4333 _Citation.Page_last 4348 _Citation.Year 2003 _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 P. Mercier . . . 5738 1 2 R. Ferguson . E. . 5738 1 3 M. Irving . . . 5738 1 4 J. Corrie . E.T. . 5738 1 5 D. Trentham . R. . 5738 1 6 B. Sykes . D. . 5738 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Troponin C- Troponin I complex' 5738 1 'bifunctional rhodamine labeled Toponin C' 5738 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CIcomplex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CIcomplex _Assembly.Entry_ID 5738 _Assembly.ID 1 _Assembly.Name 'Tropinin C and I complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5738 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 'Troponin C' 1 $Troponin_C . . . . . . . . . 5738 1 2 'Troponin I' 2 $Troponin_I . . . . . . . . . 5738 1 3 'CALCIUM ION(II) 1' 3 $CA . . . . . . . . . 5738 1 4 'CALCIUM ION(II) 2' 3 $CA . . . . . . . . . 5738 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 1NPQ . . . . . . 5738 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Tropinin C and I complex' system 5738 1 'Tropinin C and I complex' abbreviation 5738 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Troponin_C _Entity.Sf_category entity _Entity.Sf_framecode Troponin_C _Entity.Entry_ID 5738 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Troponin C' _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 ; ASMTDQQAEARAFLSEEMIA EFKAAFDMFDADGGGDISTK ELGTVMRMLGQNPTKCELDA IICEVDEDGSGTIDFEEFLV MMVRQMKEDA ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2015-01-28 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 16414 . TnI . . . . . 100.00 17 100.00 100.00 2.92e-01 . . . . 5738 1 2 no PDB 1NPQ . "Structure Of A Rhodamine-Labeled N-Domain Troponin C Mutant (Ca2+ Saturated) In Complex With Skeletal Troponin I 115- 131" . . . . . 100.00 17 100.00 100.00 2.92e-01 . . . . 5738 1 3 no PDB 1YTZ . "Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Activated State" . . . . . 100.00 182 100.00 100.00 2.97e-01 . . . . 5738 1 4 no PDB 1YV0 . "Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Free State" . . . . . 100.00 137 100.00 100.00 1.61e-01 . . . . 5738 1 5 no PDB 2W49 . "Isometrically Contracting Insect Asynchronous Flight Muscle" . . . . . 100.00 141 100.00 100.00 1.66e-01 . . . . 5738 1 6 no PDB 2W4U . "Isometrically Contracting Insect Asynchronous Flight Muscle Quick Frozen After A Length Step" . . . . . 100.00 141 100.00 100.00 1.66e-01 . . . . 5738 1 7 no EMBL CAA27447 . "sTnI protein (aa 85-182), partial [Gallus gallus]" . . . . . 100.00 98 100.00 100.00 1.35e-01 . . . . 5738 1 8 no GB AAA61952 . "troponin I [Gallus gallus]" . . . . . 100.00 183 100.00 100.00 3.56e-01 . . . . 5738 1 9 no GB AAB00122 . "troponin I [Coturnix coturnix]" . . . . . 100.00 183 100.00 100.00 3.56e-01 . . . . 5738 1 10 no GB AAH44282 . "MGC53248 protein [Xenopus laevis]" . . . . . 100.00 182 100.00 100.00 3.28e-01 . . . . 5738 1 11 no GB AAH84508 . "troponin I type 2 (skeletal, fast) [Xenopus (Silurana) tropicalis]" . . . . . 100.00 182 100.00 100.00 3.35e-01 . . . . 5738 1 12 no GB AAL86905 . "fast troponin I [Xenopus laevis]" . . . . . 100.00 182 100.00 100.00 3.28e-01 . . . . 5738 1 13 no REF NP_001011110 . "troponin I type 2 (skeletal, fast) [Xenopus (Silurana) tropicalis]" . . . . . 100.00 182 100.00 100.00 3.35e-01 . . . . 5738 1 14 no REF NP_001079556 . "troponin I type 2 (skeletal, fast) [Xenopus laevis]" . . . . . 100.00 182 100.00 100.00 3.28e-01 . . . . 5738 1 15 no REF NP_990748 . "troponin I, fast skeletal muscle [Gallus gallus]" . . . . . 100.00 183 100.00 100.00 3.56e-01 . . . . 5738 1 16 no REF XP_001518819 . "PREDICTED: troponin I, fast skeletal muscle-like [Ornithorhynchus anatinus]" . . . . . 100.00 162 100.00 100.00 2.77e-01 . . . . 5738 1 17 no REF XP_002199061 . "PREDICTED: troponin I, fast skeletal muscle [Taeniopygia guttata]" . . . . . 100.00 183 100.00 100.00 3.49e-01 . . . . 5738 1 18 no SP P68246 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Gallus gallus]" . . . . . 100.00 183 100.00 100.00 3.56e-01 . . . . 5738 1 19 no SP P68247 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Coturnix japonica]" . . . . . 100.00 183 100.00 100.00 3.56e-01 . . . . 5738 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Troponin C' common 5738 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 . ALA . 5738 1 2 . SER . 5738 1 3 . MET . 5738 1 4 . THR . 5738 1 5 . ASP . 5738 1 6 . GLN . 5738 1 7 . GLN . 5738 1 8 . ALA . 5738 1 9 . GLU . 5738 1 10 . ALA . 5738 1 11 . ARG . 5738 1 12 . ALA . 5738 1 13 . PHE . 5738 1 14 . LEU . 5738 1 15 . SER . 5738 1 16 . GLU . 5738 1 17 . GLU . 5738 1 18 . MET . 5738 1 19 . ILE . 5738 1 20 . ALA . 5738 1 21 . GLU . 5738 1 22 . PHE . 5738 1 23 . LYS . 5738 1 24 . ALA . 5738 1 25 . ALA . 5738 1 26 . PHE . 5738 1 27 . ASP . 5738 1 28 . MET . 5738 1 29 . PHE . 5738 1 30 . ASP . 5738 1 31 . ALA . 5738 1 32 . ASP . 5738 1 33 . GLY . 5738 1 34 . GLY . 5738 1 35 . GLY . 5738 1 36 . ASP . 5738 1 37 . ILE . 5738 1 38 . SER . 5738 1 39 . THR . 5738 1 40 . LYS . 5738 1 41 . GLU . 5738 1 42 . LEU . 5738 1 43 . GLY . 5738 1 44 . THR . 5738 1 45 . VAL . 5738 1 46 . MET . 5738 1 47 . ARG . 5738 1 48 . MET . 5738 1 49 . LEU . 5738 1 50 . GLY . 5738 1 51 . GLN . 5738 1 52 . ASN . 5738 1 53 . PRO . 5738 1 54 . THR . 5738 1 55 . LYS . 5738 1 56 . CYS . 5738 1 57 . GLU . 5738 1 58 . LEU . 5738 1 59 . ASP . 5738 1 60 . ALA . 5738 1 61 . ILE . 5738 1 62 . ILE . 5738 1 63 . CYS . 5738 1 64 . GLU . 5738 1 65 . VAL . 5738 1 66 . ASP . 5738 1 67 . GLU . 5738 1 68 . ASP . 5738 1 69 . GLY . 5738 1 70 . SER . 5738 1 71 . GLY . 5738 1 72 . THR . 5738 1 73 . ILE . 5738 1 74 . ASP . 5738 1 75 . PHE . 5738 1 76 . GLU . 5738 1 77 . GLU . 5738 1 78 . PHE . 5738 1 79 . LEU . 5738 1 80 . VAL . 5738 1 81 . MET . 5738 1 82 . MET . 5738 1 83 . VAL . 5738 1 84 . ARG . 5738 1 85 . GLN . 5738 1 86 . MET . 5738 1 87 . LYS . 5738 1 88 . GLU . 5738 1 89 . ASP . 5738 1 90 . ALA . 5738 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 . ALA 1 1 5738 1 . SER 2 2 5738 1 . MET 3 3 5738 1 . THR 4 4 5738 1 . ASP 5 5 5738 1 . GLN 6 6 5738 1 . GLN 7 7 5738 1 . ALA 8 8 5738 1 . GLU 9 9 5738 1 . ALA 10 10 5738 1 . ARG 11 11 5738 1 . ALA 12 12 5738 1 . PHE 13 13 5738 1 . LEU 14 14 5738 1 . SER 15 15 5738 1 . GLU 16 16 5738 1 . GLU 17 17 5738 1 . MET 18 18 5738 1 . ILE 19 19 5738 1 . ALA 20 20 5738 1 . GLU 21 21 5738 1 . PHE 22 22 5738 1 . LYS 23 23 5738 1 . ALA 24 24 5738 1 . ALA 25 25 5738 1 . PHE 26 26 5738 1 . ASP 27 27 5738 1 . MET 28 28 5738 1 . PHE 29 29 5738 1 . ASP 30 30 5738 1 . ALA 31 31 5738 1 . ASP 32 32 5738 1 . GLY 33 33 5738 1 . GLY 34 34 5738 1 . GLY 35 35 5738 1 . ASP 36 36 5738 1 . ILE 37 37 5738 1 . SER 38 38 5738 1 . THR 39 39 5738 1 . LYS 40 40 5738 1 . GLU 41 41 5738 1 . LEU 42 42 5738 1 . GLY 43 43 5738 1 . THR 44 44 5738 1 . VAL 45 45 5738 1 . MET 46 46 5738 1 . ARG 47 47 5738 1 . MET 48 48 5738 1 . LEU 49 49 5738 1 . GLY 50 50 5738 1 . GLN 51 51 5738 1 . ASN 52 52 5738 1 . PRO 53 53 5738 1 . THR 54 54 5738 1 . LYS 55 55 5738 1 . CYS 56 56 5738 1 . GLU 57 57 5738 1 . LEU 58 58 5738 1 . ASP 59 59 5738 1 . ALA 60 60 5738 1 . ILE 61 61 5738 1 . ILE 62 62 5738 1 . CYS 63 63 5738 1 . GLU 64 64 5738 1 . VAL 65 65 5738 1 . ASP 66 66 5738 1 . GLU 67 67 5738 1 . ASP 68 68 5738 1 . GLY 69 69 5738 1 . SER 70 70 5738 1 . GLY 71 71 5738 1 . THR 72 72 5738 1 . ILE 73 73 5738 1 . ASP 74 74 5738 1 . PHE 75 75 5738 1 . GLU 76 76 5738 1 . GLU 77 77 5738 1 . PHE 78 78 5738 1 . LEU 79 79 5738 1 . VAL 80 80 5738 1 . MET 81 81 5738 1 . MET 82 82 5738 1 . VAL 83 83 5738 1 . ARG 84 84 5738 1 . GLN 85 85 5738 1 . MET 86 86 5738 1 . LYS 87 87 5738 1 . GLU 88 88 5738 1 . ASP 89 89 5738 1 . ALA 90 90 5738 1 stop_ save_ save_Troponin_I _Entity.Sf_category entity _Entity.Sf_framecode Troponin_I _Entity.Entry_ID 5738 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Troponin I' _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 RMSADAMLRALLGSKHK _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P68247 . 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' . . . . . 100.00 183 100.00 100.00 9.99e-01 . . . . 5738 2 . . SWISS-PROT P68246 . 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' . . . . . 100.00 183 100.00 100.00 9.99e-01 . . . . 5738 2 . . REF XP_001518819 . 'PREDICTED: similar to troponin I [Ornithorhynchus anatinus]' . . . . . 100.00 162 100.00 100.00 9.82e-01 . . . . 5738 2 . . REF NP_990748 . 'troponin I, skeletal, fast [Gallus gallus]' . . . . . 100.00 183 100.00 100.00 9.99e-01 . . . . 5738 2 . . REF NP_001079556 . 'fast troponin I [Xenopus laevis]' . . . . . 100.00 182 100.00 100.00 9.42e-01 . . . . 5738 2 . . REF NP_001011110 . 'troponin I type 2 (skeletal, fast) [Xenopus tropicalis]' . . . . . 100.00 182 100.00 100.00 9.58e-01 . . . . 5738 2 . . GenBank AAL86905 . 'fast troponin I [Xenopus laevis]' . . . . . 100.00 182 100.00 100.00 9.42e-01 . . . . 5738 2 . . GenBank AAH84508 . 'Troponin I type 2 (skeletal, fast) [Xenopus tropicalis]' . . . . . 100.00 182 100.00 100.00 9.58e-01 . . . . 5738 2 . . GenBank AAH44282 . 'MGC53248 protein [Xenopus laevis]' . . . . . 100.00 182 100.00 100.00 9.42e-01 . . . . 5738 2 . . GenBank AAB00122 . 'troponin I [Coturnix coturnix]' . . . . . 100.00 183 100.00 100.00 9.99e-01 . . . . 5738 2 . . GenBank AAA61952 . 'troponin I' . . . . . 100.00 183 100.00 100.00 9.99e-01 . . . . 5738 2 . . EMBL CAA27447 . 'sTnI protein (aa 85-182) [Gallus gallus]' . . . . . 100.00 98 100.00 100.00 1.13e+00 . . . . 5738 2 . . PDB 1YV0 . 'Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Free State' . . . . . 100.00 137 100.00 100.00 8.74e-01 . . . . 5738 2 . . PDB 1YTZ . 'Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Activated State' . . . . . 100.00 182 100.00 100.00 8.67e-01 . . . . 5738 2 . . PDB 1NPQ . 'Structure Of A Rhodamine-Labeled N-Domain Troponin C Mutant (Ca2+ Saturated) In Complex With Skeletal Troponin I 115- 131' . . . . . 94.12 17 100.00 100.00 9.19e+00 . . . . 5738 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Troponin I' common 5738 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 . ARG . 5738 2 2 . MET . 5738 2 3 . SER . 5738 2 4 . ALA . 5738 2 5 . ASP . 5738 2 6 . ALA . 5738 2 7 . MET . 5738 2 8 . LEU . 5738 2 9 . ARG . 5738 2 10 . ALA . 5738 2 11 . LEU . 5738 2 12 . LEU . 5738 2 13 . GLY . 5738 2 14 . SER . 5738 2 15 . LYS . 5738 2 16 . HIS . 5738 2 17 . LYS . 5738 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 5738 2 . MET 2 2 5738 2 . SER 3 3 5738 2 . ALA 4 4 5738 2 . ASP 5 5 5738 2 . ALA 6 6 5738 2 . MET 7 7 5738 2 . LEU 8 8 5738 2 . ARG 9 9 5738 2 . ALA 10 10 5738 2 . LEU 11 11 5738 2 . LEU 12 12 5738 2 . GLY 13 13 5738 2 . SER 14 14 5738 2 . LYS 15 15 5738 2 . HIS 16 16 5738 2 . LYS 17 17 5738 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5738 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 5738 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5738 _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 $Troponin_C . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 5738 1 2 2 $Troponin_I . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 5738 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 5738 _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 $Troponin_C . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HMS174(DE3) . . . . . . . . . . . . . . . PET3A . . . . . . 5738 1 2 2 $Troponin_I . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HMS174(DE3) . . . . . . . . . . . . . . . PET3A . . . . . . 5738 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 5738 _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 Fri Jun 10 15:27:54 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 5738 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5738 CA [Ca++] SMILES CACTVS 3.341 5738 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5738 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5738 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5738 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5738 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 5738 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5738 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 . 5738 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5738 _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 'Troponin C' . . . 1 $Troponin_C . . 1 . . mM . . . . 5738 1 2 'Troponin I' . . . 2 $Troponin_I . . 1 . . mM . . . . 5738 1 3 Ca2+ . . . . . . . 2 . . mM . . . . 5738 1 4 KCl . . . . . . . 320 . . mM . . . . 5738 1 5 imidazole . . . . . . . 10 . . mM . . . . 5738 1 6 NaN3 . . . . . . . 3 . . % . . . . 5738 1 7 H2O . . . . . . . 90 . . % . . . . 5738 1 8 D2O . . . . . . . 10 . . % . . . . 5738 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5738 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . n/a 5738 1 temperature 303 . K 5738 1 'ionic strength' 320 . mM 5738 1 pressure 1 . atm 5738 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5738 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details A.T.Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5738 1 refinement 5738 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5738 _Software.ID 2 _Software.Name NMRPipe _Software.Version 'Feb 2002' _Software.Details 'Frank Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5738 2 stop_ save_ save_nmrview _Software.Sf_category software _Software.Sf_framecode nmrview _Software.Entry_ID 5738 _Software.ID 3 _Software.Name nmrview _Software.Version 5.0.4 _Software.Details 'Bruce Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5738 3 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 5738 _Software.ID 4 _Software.Name Procheck _Software.Version 3.5.4 _Software.Details Laskowski loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5738 4 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 5738 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5738 _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 INOVA . 500 . . . 5738 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 5738 _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 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5738 1 2 '3D 15N/13C-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5738 1 3 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5738 1 4 '2D 13C/15N-edited-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5738 1 5 '2D 13C/15N-filtered/edited-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5738 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 5738 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.Software_label . _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 5738 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N/13C-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 . _NMR_spec_expt.Software_label . _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 5738 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _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 . _NMR_spec_expt.Software_label . _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 5738 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 13C/15N-edited-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 . _NMR_spec_expt.Software_label . _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 5738 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 13C/15N-filtered/edited-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 . _NMR_spec_expt.Software_label . _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 5738 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5738 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5738 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5738 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5738 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5738 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 SER CA C 13 58.388 . . 1 . . . . . . . . 5738 1 2 . 1 1 2 2 SER HA H 1 4.524 . . 1 . . . . . . . . 5738 1 3 . 1 1 2 2 SER CB C 13 63.946 . . 1 . . . . . . . . 5738 1 4 . 1 1 2 2 SER HB2 H 1 3.869 . . 2 . . . . . . . . 5738 1 5 . 1 1 3 3 MET N N 15 122.323 . . 1 . . . . . . . . 5738 1 6 . 1 1 3 3 MET H H 1 8.474 . . 1 . . . . . . . . 5738 1 7 . 1 1 3 3 MET CA C 13 56.022 . . 1 . . . . . . . . 5738 1 8 . 1 1 3 3 MET HA H 1 4.628 . . 1 . . . . . . . . 5738 1 9 . 1 1 3 3 MET CB C 13 33.908 . . 1 . . . . . . . . 5738 1 10 . 1 1 3 3 MET HB2 H 1 2.167 . . 2 . . . . . . . . 5738 1 11 . 1 1 3 3 MET CG C 13 31.826 . . 1 . . . . . . . . 5738 1 12 . 1 1 3 3 MET HG2 H 1 2.571 . . 2 . . . . . . . . 5738 1 13 . 1 1 3 3 MET CE C 13 16.848 . . 1 . . . . . . . . 5738 1 14 . 1 1 3 3 MET HE1 H 1 2.074 . . 1 . . . . . . . . 5738 1 15 . 1 1 3 3 MET HE2 H 1 2.074 . . 1 . . . . . . . . 5738 1 16 . 1 1 3 3 MET HE3 H 1 2.074 . . 1 . . . . . . . . 5738 1 17 . 1 1 4 4 THR N N 15 114.647 . . 1 . . . . . . . . 5738 1 18 . 1 1 4 4 THR H H 1 7.999 . . 1 . . . . . . . . 5738 1 19 . 1 1 4 4 THR CA C 13 61.275 . . 1 . . . . . . . . 5738 1 20 . 1 1 4 4 THR HA H 1 4.436 . . 1 . . . . . . . . 5738 1 21 . 1 1 4 4 THR CB C 13 70.252 . . 1 . . . . . . . . 5738 1 22 . 1 1 4 4 THR HB H 1 4.631 . . 1 . . . . . . . . 5738 1 23 . 1 1 4 4 THR CG2 C 13 21.527 . . 1 . . . . . . . . 5738 1 24 . 1 1 4 4 THR HG21 H 1 1.179 . . 1 . . . . . . . . 5738 1 25 . 1 1 4 4 THR HG22 H 1 1.179 . . 1 . . . . . . . . 5738 1 26 . 1 1 4 4 THR HG23 H 1 1.179 . . 1 . . . . . . . . 5738 1 27 . 1 1 5 5 ASP N N 15 121.787 . . 1 . . . . . . . . 5738 1 28 . 1 1 5 5 ASP H H 1 8.690 . . 1 . . . . . . . . 5738 1 29 . 1 1 5 5 ASP CA C 13 57.307 . . 1 . . . . . . . . 5738 1 30 . 1 1 5 5 ASP HA H 1 4.447 . . 1 . . . . . . . . 5738 1 31 . 1 1 5 5 ASP CB C 13 40.206 . . 1 . . . . . . . . 5738 1 32 . 1 1 5 5 ASP HB3 H 1 2.742 . . 2 . . . . . . . . 5738 1 33 . 1 1 5 5 ASP HB2 H 1 2.625 . . 2 . . . . . . . . 5738 1 34 . 1 1 6 6 GLN N N 15 119.582 . . 1 . . . . . . . . 5738 1 35 . 1 1 6 6 GLN H H 1 8.856 . . 1 . . . . . . . . 5738 1 36 . 1 1 6 6 GLN CA C 13 59.042 . . 1 . . . . . . . . 5738 1 37 . 1 1 6 6 GLN HA H 1 4.079 . . 1 . . . . . . . . 5738 1 38 . 1 1 6 6 GLN CB C 13 29.260 . . 1 . . . . . . . . 5738 1 39 . 1 1 6 6 GLN HB3 H 1 2.174 . . 2 . . . . . . . . 5738 1 40 . 1 1 6 6 GLN HB2 H 1 2.073 . . 2 . . . . . . . . 5738 1 41 . 1 1 6 6 GLN CG C 13 36.800 . . 1 . . . . . . . . 5738 1 42 . 1 1 6 6 GLN HG3 H 1 2.506 . . 2 . . . . . . . . 5738 1 43 . 1 1 6 6 GLN HG2 H 1 2.350 . . 2 . . . . . . . . 5738 1 44 . 1 1 7 7 GLN N N 15 121.847 . . 1 . . . . . . . . 5738 1 45 . 1 1 7 7 GLN H H 1 7.812 . . 1 . . . . . . . . 5738 1 46 . 1 1 7 7 GLN CA C 13 58.189 . . 1 . . . . . . . . 5738 1 47 . 1 1 7 7 GLN HA H 1 3.913 . . 1 . . . . . . . . 5738 1 48 . 1 1 7 7 GLN CB C 13 27.296 . . 1 . . . . . . . . 5738 1 49 . 1 1 7 7 GLN HB3 H 1 2.181 . . 2 . . . . . . . . 5738 1 50 . 1 1 7 7 GLN HB2 H 1 2.049 . . 2 . . . . . . . . 5738 1 51 . 1 1 7 7 GLN HG2 H 1 2.447 . . 2 . . . . . . . . 5738 1 52 . 1 1 8 8 ALA N N 15 123.250 . . 1 . . . . . . . . 5738 1 53 . 1 1 8 8 ALA H H 1 8.485 . . 1 . . . . . . . . 5738 1 54 . 1 1 8 8 ALA CA C 13 54.939 . . 1 . . . . . . . . 5738 1 55 . 1 1 8 8 ALA HA H 1 4.143 . . 1 . . . . . . . . 5738 1 56 . 1 1 8 8 ALA CB C 13 18.043 . . 1 . . . . . . . . 5738 1 57 . 1 1 8 8 ALA HB1 H 1 1.480 . . 1 . . . . . . . . 5738 1 58 . 1 1 8 8 ALA HB2 H 1 1.480 . . 1 . . . . . . . . 5738 1 59 . 1 1 8 8 ALA HB3 H 1 1.480 . . 1 . . . . . . . . 5738 1 60 . 1 1 9 9 GLU N N 15 119.204 . . 1 . . . . . . . . 5738 1 61 . 1 1 9 9 GLU H H 1 8.112 . . 1 . . . . . . . . 5738 1 62 . 1 1 9 9 GLU CA C 13 59.007 . . 1 . . . . . . . . 5738 1 63 . 1 1 9 9 GLU HA H 1 4.057 . . 1 . . . . . . . . 5738 1 64 . 1 1 9 9 GLU CB C 13 29.651 . . 1 . . . . . . . . 5738 1 65 . 1 1 9 9 GLU HB2 H 1 2.058 . . 2 . . . . . . . . 5738 1 66 . 1 1 9 9 GLU CG C 13 36.499 . . 1 . . . . . . . . 5738 1 67 . 1 1 9 9 GLU HG3 H 1 2.383 . . 2 . . . . . . . . 5738 1 68 . 1 1 9 9 GLU HG2 H 1 2.188 . . 2 . . . . . . . . 5738 1 69 . 1 1 10 10 ALA N N 15 123.341 . . 1 . . . . . . . . 5738 1 70 . 1 1 10 10 ALA H H 1 7.895 . . 1 . . . . . . . . 5738 1 71 . 1 1 10 10 ALA CA C 13 55.532 . . 1 . . . . . . . . 5738 1 72 . 1 1 10 10 ALA HA H 1 4.085 . . 1 . . . . . . . . 5738 1 73 . 1 1 10 10 ALA CB C 13 18.238 . . 1 . . . . . . . . 5738 1 74 . 1 1 10 10 ALA HB1 H 1 1.382 . . 1 . . . . . . . . 5738 1 75 . 1 1 10 10 ALA HB2 H 1 1.382 . . 1 . . . . . . . . 5738 1 76 . 1 1 10 10 ALA HB3 H 1 1.382 . . 1 . . . . . . . . 5738 1 77 . 1 1 11 11 ARG N N 15 115.135 . . 1 . . . . . . . . 5738 1 78 . 1 1 11 11 ARG H H 1 7.913 . . 1 . . . . . . . . 5738 1 79 . 1 1 11 11 ARG CA C 13 59.574 . . 1 . . . . . . . . 5738 1 80 . 1 1 11 11 ARG HA H 1 3.846 . . 1 . . . . . . . . 5738 1 81 . 1 1 11 11 ARG CB C 13 30.414 . . 1 . . . . . . . . 5738 1 82 . 1 1 11 11 ARG HB2 H 1 1.827 . . 2 . . . . . . . . 5738 1 83 . 1 1 11 11 ARG CG C 13 29.801 . . 1 . . . . . . . . 5738 1 84 . 1 1 11 11 ARG HG3 H 1 1.791 . . 2 . . . . . . . . 5738 1 85 . 1 1 11 11 ARG HG2 H 1 1.520 . . 2 . . . . . . . . 5738 1 86 . 1 1 11 11 ARG CD C 13 43.183 . . 1 . . . . . . . . 5738 1 87 . 1 1 11 11 ARG HD2 H 1 3.131 . . 2 . . . . . . . . 5738 1 88 . 1 1 12 12 ALA N N 15 118.951 . . 1 . . . . . . . . 5738 1 89 . 1 1 12 12 ALA H H 1 7.696 . . 1 . . . . . . . . 5738 1 90 . 1 1 12 12 ALA CA C 13 53.750 . . 1 . . . . . . . . 5738 1 91 . 1 1 12 12 ALA HA H 1 4.224 . . 1 . . . . . . . . 5738 1 92 . 1 1 12 12 ALA CB C 13 18.439 . . 1 . . . . . . . . 5738 1 93 . 1 1 12 12 ALA HB1 H 1 1.466 . . 1 . . . . . . . . 5738 1 94 . 1 1 12 12 ALA HB2 H 1 1.466 . . 1 . . . . . . . . 5738 1 95 . 1 1 12 12 ALA HB3 H 1 1.466 . . 1 . . . . . . . . 5738 1 96 . 1 1 13 13 PHE N N 15 118.169 . . 1 . . . . . . . . 5738 1 97 . 1 1 13 13 PHE H H 1 7.682 . . 1 . . . . . . . . 5738 1 98 . 1 1 13 13 PHE CA C 13 59.343 . . 1 . . . . . . . . 5738 1 99 . 1 1 13 13 PHE HA H 1 4.355 . . 1 . . . . . . . . 5738 1 100 . 1 1 13 13 PHE CB C 13 40.894 . . 1 . . . . . . . . 5738 1 101 . 1 1 13 13 PHE HB3 H 1 3.285 . . 2 . . . . . . . . 5738 1 102 . 1 1 13 13 PHE HB2 H 1 3.200 . . 2 . . . . . . . . 5738 1 103 . 1 1 14 14 LEU N N 15 117.716 . . 1 . . . . . . . . 5738 1 104 . 1 1 14 14 LEU H H 1 7.322 . . 1 . . . . . . . . 5738 1 105 . 1 1 14 14 LEU CA C 13 53.639 . . 1 . . . . . . . . 5738 1 106 . 1 1 14 14 LEU HA H 1 4.491 . . 1 . . . . . . . . 5738 1 107 . 1 1 14 14 LEU CB C 13 45.313 . . 1 . . . . . . . . 5738 1 108 . 1 1 14 14 LEU HB3 H 1 1.928 . . 2 . . . . . . . . 5738 1 109 . 1 1 14 14 LEU HB2 H 1 1.539 . . 2 . . . . . . . . 5738 1 110 . 1 1 14 14 LEU CG C 13 26.492 . . 1 . . . . . . . . 5738 1 111 . 1 1 14 14 LEU HG H 1 2.091 . . 1 . . . . . . . . 5738 1 112 . 1 1 14 14 LEU CD1 C 13 24.516 . . 2 . . . . . . . . 5738 1 113 . 1 1 14 14 LEU HD11 H 1 1.115 . . 2 . . . . . . . . 5738 1 114 . 1 1 14 14 LEU HD12 H 1 1.115 . . 2 . . . . . . . . 5738 1 115 . 1 1 14 14 LEU HD13 H 1 1.115 . . 2 . . . . . . . . 5738 1 116 . 1 1 14 14 LEU CD2 C 13 28.286 . . 2 . . . . . . . . 5738 1 117 . 1 1 14 14 LEU HD21 H 1 0.892 . . 2 . . . . . . . . 5738 1 118 . 1 1 14 14 LEU HD22 H 1 0.892 . . 2 . . . . . . . . 5738 1 119 . 1 1 14 14 LEU HD23 H 1 0.892 . . 2 . . . . . . . . 5738 1 120 . 1 1 15 15 SER N N 15 115.517 . . 1 . . . . . . . . 5738 1 121 . 1 1 15 15 SER H H 1 7.877 . . 1 . . . . . . . . 5738 1 122 . 1 1 15 15 SER CA C 13 56.391 . . 1 . . . . . . . . 5738 1 123 . 1 1 15 15 SER HA H 1 4.592 . . 1 . . . . . . . . 5738 1 124 . 1 1 15 15 SER CB C 13 65.356 . . 1 . . . . . . . . 5738 1 125 . 1 1 15 15 SER HB3 H 1 4.434 . . 2 . . . . . . . . 5738 1 126 . 1 1 15 15 SER HB2 H 1 4.039 . . 2 . . . . . . . . 5738 1 127 . 1 1 16 16 GLU N N 15 121.721 . . 1 . . . . . . . . 5738 1 128 . 1 1 16 16 GLU H H 1 9.058 . . 1 . . . . . . . . 5738 1 129 . 1 1 16 16 GLU CA C 13 60.157 . . 1 . . . . . . . . 5738 1 130 . 1 1 16 16 GLU HA H 1 3.994 . . 1 . . . . . . . . 5738 1 131 . 1 1 16 16 GLU CB C 13 29.381 . . 1 . . . . . . . . 5738 1 132 . 1 1 16 16 GLU HB2 H 1 2.072 . . 2 . . . . . . . . 5738 1 133 . 1 1 16 16 GLU CG C 13 36.601 . . 1 . . . . . . . . 5738 1 134 . 1 1 16 16 GLU HG3 H 1 2.434 . . 2 . . . . . . . . 5738 1 135 . 1 1 16 16 GLU HG2 H 1 2.357 . . 2 . . . . . . . . 5738 1 136 . 1 1 17 17 GLU N N 15 119.689 . . 1 . . . . . . . . 5738 1 137 . 1 1 17 17 GLU H H 1 8.887 . . 1 . . . . . . . . 5738 1 138 . 1 1 17 17 GLU CA C 13 60.020 . . 1 . . . . . . . . 5738 1 139 . 1 1 17 17 GLU HA H 1 4.107 . . 1 . . . . . . . . 5738 1 140 . 1 1 17 17 GLU CB C 13 29.068 . . 1 . . . . . . . . 5738 1 141 . 1 1 17 17 GLU HB3 H 1 2.075 . . 2 . . . . . . . . 5738 1 142 . 1 1 17 17 GLU HB2 H 1 1.964 . . 2 . . . . . . . . 5738 1 143 . 1 1 17 17 GLU CG C 13 36.858 . . 1 . . . . . . . . 5738 1 144 . 1 1 17 17 GLU HG3 H 1 2.367 . . 2 . . . . . . . . 5738 1 145 . 1 1 17 17 GLU HG2 H 1 2.304 . . 2 . . . . . . . . 5738 1 146 . 1 1 18 18 MET N N 15 120.069 . . 1 . . . . . . . . 5738 1 147 . 1 1 18 18 MET H H 1 7.774 . . 1 . . . . . . . . 5738 1 148 . 1 1 18 18 MET CA C 13 58.255 . . 1 . . . . . . . . 5738 1 149 . 1 1 18 18 MET HA H 1 4.126 . . 1 . . . . . . . . 5738 1 150 . 1 1 18 18 MET CB C 13 33.119 . . 1 . . . . . . . . 5738 1 151 . 1 1 18 18 MET HB3 H 1 2.207 . . 2 . . . . . . . . 5738 1 152 . 1 1 18 18 MET HB2 H 1 1.909 . . 2 . . . . . . . . 5738 1 153 . 1 1 18 18 MET CG C 13 33.123 . . 1 . . . . . . . . 5738 1 154 . 1 1 18 18 MET HG3 H 1 2.557 . . 2 . . . . . . . . 5738 1 155 . 1 1 18 18 MET HG2 H 1 2.437 . . 2 . . . . . . . . 5738 1 156 . 1 1 18 18 MET CE C 13 17.654 . . 1 . . . . . . . . 5738 1 157 . 1 1 18 18 MET HE1 H 1 1.993 . . 1 . . . . . . . . 5738 1 158 . 1 1 18 18 MET HE2 H 1 1.993 . . 1 . . . . . . . . 5738 1 159 . 1 1 18 18 MET HE3 H 1 1.993 . . 1 . . . . . . . . 5738 1 160 . 1 1 19 19 ILE N N 15 120.375 . . 1 . . . . . . . . 5738 1 161 . 1 1 19 19 ILE H H 1 8.352 . . 1 . . . . . . . . 5738 1 162 . 1 1 19 19 ILE CA C 13 67.005 . . 1 . . . . . . . . 5738 1 163 . 1 1 19 19 ILE HA H 1 3.785 . . 1 . . . . . . . . 5738 1 164 . 1 1 19 19 ILE CB C 13 37.699 . . 1 . . . . . . . . 5738 1 165 . 1 1 19 19 ILE HB H 1 2.038 . . 1 . . . . . . . . 5738 1 166 . 1 1 19 19 ILE CG1 C 13 31.261 . . 1 . . . . . . . . 5738 1 167 . 1 1 19 19 ILE HG13 H 1 1.938 . . 2 . . . . . . . . 5738 1 168 . 1 1 19 19 ILE HG12 H 1 1.030 . . 2 . . . . . . . . 5738 1 169 . 1 1 19 19 ILE CD1 C 13 13.633 . . 1 . . . . . . . . 5738 1 170 . 1 1 19 19 ILE HD11 H 1 0.943 . . 1 . . . . . . . . 5738 1 171 . 1 1 19 19 ILE HD12 H 1 0.943 . . 1 . . . . . . . . 5738 1 172 . 1 1 19 19 ILE HD13 H 1 0.943 . . 1 . . . . . . . . 5738 1 173 . 1 1 19 19 ILE CG2 C 13 17.567 . . 1 . . . . . . . . 5738 1 174 . 1 1 19 19 ILE HG21 H 1 1.209 . . 1 . . . . . . . . 5738 1 175 . 1 1 19 19 ILE HG22 H 1 1.209 . . 1 . . . . . . . . 5738 1 176 . 1 1 19 19 ILE HG23 H 1 1.209 . . 1 . . . . . . . . 5738 1 177 . 1 1 20 20 ALA N N 15 120.804 . . 1 . . . . . . . . 5738 1 178 . 1 1 20 20 ALA H H 1 7.875 . . 1 . . . . . . . . 5738 1 179 . 1 1 20 20 ALA CA C 13 55.333 . . 1 . . . . . . . . 5738 1 180 . 1 1 20 20 ALA HA H 1 4.225 . . 1 . . . . . . . . 5738 1 181 . 1 1 20 20 ALA CB C 13 17.834 . . 1 . . . . . . . . 5738 1 182 . 1 1 20 20 ALA HB1 H 1 1.536 . . 1 . . . . . . . . 5738 1 183 . 1 1 20 20 ALA HB2 H 1 1.536 . . 1 . . . . . . . . 5738 1 184 . 1 1 20 20 ALA HB3 H 1 1.536 . . 1 . . . . . . . . 5738 1 185 . 1 1 21 21 GLU N N 15 120.900 . . 1 . . . . . . . . 5738 1 186 . 1 1 21 21 GLU H H 1 7.813 . . 1 . . . . . . . . 5738 1 187 . 1 1 21 21 GLU CA C 13 59.746 . . 1 . . . . . . . . 5738 1 188 . 1 1 21 21 GLU HA H 1 4.142 . . 1 . . . . . . . . 5738 1 189 . 1 1 21 21 GLU CB C 13 29.383 . . 1 . . . . . . . . 5738 1 190 . 1 1 21 21 GLU HB3 H 1 2.079 . . 2 . . . . . . . . 5738 1 191 . 1 1 21 21 GLU HB2 H 1 1.980 . . 2 . . . . . . . . 5738 1 192 . 1 1 21 21 GLU CG C 13 36.276 . . 1 . . . . . . . . 5738 1 193 . 1 1 21 21 GLU HG3 H 1 2.473 . . 2 . . . . . . . . 5738 1 194 . 1 1 21 21 GLU HG2 H 1 2.204 . . 2 . . . . . . . . 5738 1 195 . 1 1 22 22 PHE N N 15 119.025 . . 1 . . . . . . . . 5738 1 196 . 1 1 22 22 PHE H H 1 8.764 . . 1 . . . . . . . . 5738 1 197 . 1 1 22 22 PHE CA C 13 60.139 . . 1 . . . . . . . . 5738 1 198 . 1 1 22 22 PHE HA H 1 4.863 . . 1 . . . . . . . . 5738 1 199 . 1 1 22 22 PHE CB C 13 37.977 . . 1 . . . . . . . . 5738 1 200 . 1 1 22 22 PHE HB2 H 1 3.484 . . 2 . . . . . . . . 5738 1 201 . 1 1 23 23 LYS N N 15 124.018 . . 1 . . . . . . . . 5738 1 202 . 1 1 23 23 LYS H H 1 9.256 . . 1 . . . . . . . . 5738 1 203 . 1 1 23 23 LYS CA C 13 58.342 . . 1 . . . . . . . . 5738 1 204 . 1 1 23 23 LYS HA H 1 3.905 . . 1 . . . . . . . . 5738 1 205 . 1 1 23 23 LYS CB C 13 31.232 . . 1 . . . . . . . . 5738 1 206 . 1 1 23 23 LYS HB3 H 1 1.989 . . 2 . . . . . . . . 5738 1 207 . 1 1 23 23 LYS HB2 H 1 1.651 . . 2 . . . . . . . . 5738 1 208 . 1 1 23 23 LYS CG C 13 24.120 . . 1 . . . . . . . . 5738 1 209 . 1 1 23 23 LYS HG2 H 1 1.070 . . 2 . . . . . . . . 5738 1 210 . 1 1 23 23 LYS CD C 13 26.680 . . 1 . . . . . . . . 5738 1 211 . 1 1 23 23 LYS HD3 H 1 1.374 . . 2 . . . . . . . . 5738 1 212 . 1 1 23 23 LYS HD2 H 1 0.150 . . 2 . . . . . . . . 5738 1 213 . 1 1 23 23 LYS CE C 13 42.200 . . 1 . . . . . . . . 5738 1 214 . 1 1 23 23 LYS HE3 H 1 2.575 . . 2 . . . . . . . . 5738 1 215 . 1 1 23 23 LYS HE2 H 1 2.634 . . 2 . . . . . . . . 5738 1 216 . 1 1 24 24 ALA N N 15 121.286 . . 1 . . . . . . . . 5738 1 217 . 1 1 24 24 ALA H H 1 7.661 . . 1 . . . . . . . . 5738 1 218 . 1 1 24 24 ALA CA C 13 54.951 . . 1 . . . . . . . . 5738 1 219 . 1 1 24 24 ALA HA H 1 4.210 . . 1 . . . . . . . . 5738 1 220 . 1 1 24 24 ALA CB C 13 17.743 . . 1 . . . . . . . . 5738 1 221 . 1 1 24 24 ALA HB1 H 1 1.533 . . 1 . . . . . . . . 5738 1 222 . 1 1 24 24 ALA HB2 H 1 1.533 . . 1 . . . . . . . . 5738 1 223 . 1 1 24 24 ALA HB3 H 1 1.533 . . 1 . . . . . . . . 5738 1 224 . 1 1 25 25 ALA N N 15 120.213 . . 1 . . . . . . . . 5738 1 225 . 1 1 25 25 ALA H H 1 7.743 . . 1 . . . . . . . . 5738 1 226 . 1 1 25 25 ALA CA C 13 55.096 . . 1 . . . . . . . . 5738 1 227 . 1 1 25 25 ALA HA H 1 4.017 . . 1 . . . . . . . . 5738 1 228 . 1 1 25 25 ALA CB C 13 18.440 . . 1 . . . . . . . . 5738 1 229 . 1 1 25 25 ALA HB1 H 1 1.712 . . 1 . . . . . . . . 5738 1 230 . 1 1 25 25 ALA HB2 H 1 1.712 . . 1 . . . . . . . . 5738 1 231 . 1 1 25 25 ALA HB3 H 1 1.712 . . 1 . . . . . . . . 5738 1 232 . 1 1 26 26 PHE N N 15 120.499 . . 1 . . . . . . . . 5738 1 233 . 1 1 26 26 PHE H H 1 9.030 . . 1 . . . . . . . . 5738 1 234 . 1 1 26 26 PHE CA C 13 62.332 . . 1 . . . . . . . . 5738 1 235 . 1 1 26 26 PHE HA H 1 3.170 . . 1 . . . . . . . . 5738 1 236 . 1 1 26 26 PHE CB C 13 39.756 . . 1 . . . . . . . . 5738 1 237 . 1 1 26 26 PHE HB3 H 1 3.172 . . 2 . . . . . . . . 5738 1 238 . 1 1 26 26 PHE HB2 H 1 2.657 . . 2 . . . . . . . . 5738 1 239 . 1 1 27 27 ASP N N 15 117.799 . . 1 . . . . . . . . 5738 1 240 . 1 1 27 27 ASP H H 1 8.544 . . 1 . . . . . . . . 5738 1 241 . 1 1 27 27 ASP CA C 13 57.020 . . 1 . . . . . . . . 5738 1 242 . 1 1 27 27 ASP HA H 1 4.193 . . 1 . . . . . . . . 5738 1 243 . 1 1 27 27 ASP CB C 13 39.908 . . 1 . . . . . . . . 5738 1 244 . 1 1 27 27 ASP HB3 H 1 2.670 . . 2 . . . . . . . . 5738 1 245 . 1 1 27 27 ASP HB2 H 1 2.640 . . 2 . . . . . . . . 5738 1 246 . 1 1 28 28 MET N N 15 117.764 . . 1 . . . . . . . . 5738 1 247 . 1 1 28 28 MET H H 1 7.350 . . 1 . . . . . . . . 5738 1 248 . 1 1 28 28 MET CA C 13 57.977 . . 1 . . . . . . . . 5738 1 249 . 1 1 28 28 MET HA H 1 4.067 . . 1 . . . . . . . . 5738 1 250 . 1 1 28 28 MET CB C 13 32.226 . . 1 . . . . . . . . 5738 1 251 . 1 1 28 28 MET HB3 H 1 2.156 . . 2 . . . . . . . . 5738 1 252 . 1 1 28 28 MET HB2 H 1 2.066 . . 2 . . . . . . . . 5738 1 253 . 1 1 28 28 MET CG C 13 32.131 . . 1 . . . . . . . . 5738 1 254 . 1 1 28 28 MET HG3 H 1 2.653 . . 2 . . . . . . . . 5738 1 255 . 1 1 28 28 MET HG2 H 1 2.401 . . 2 . . . . . . . . 5738 1 256 . 1 1 28 28 MET CE C 13 17.205 . . 1 . . . . . . . . 5738 1 257 . 1 1 28 28 MET HE1 H 1 1.971 . . 1 . . . . . . . . 5738 1 258 . 1 1 28 28 MET HE2 H 1 1.971 . . 1 . . . . . . . . 5738 1 259 . 1 1 28 28 MET HE3 H 1 1.971 . . 1 . . . . . . . . 5738 1 260 . 1 1 29 29 PHE N N 15 117.822 . . 1 . . . . . . . . 5738 1 261 . 1 1 29 29 PHE H H 1 7.741 . . 1 . . . . . . . . 5738 1 262 . 1 1 29 29 PHE CA C 13 58.620 . . 1 . . . . . . . . 5738 1 263 . 1 1 29 29 PHE HA H 1 4.216 . . 1 . . . . . . . . 5738 1 264 . 1 1 29 29 PHE CB C 13 39.513 . . 1 . . . . . . . . 5738 1 265 . 1 1 29 29 PHE HB3 H 1 2.952 . . 2 . . . . . . . . 5738 1 266 . 1 1 29 29 PHE HB2 H 1 2.673 . . 2 . . . . . . . . 5738 1 267 . 1 1 30 30 ASP N N 15 118.458 . . 1 . . . . . . . . 5738 1 268 . 1 1 30 30 ASP H H 1 7.938 . . 1 . . . . . . . . 5738 1 269 . 1 1 30 30 ASP CA C 13 52.243 . . 1 . . . . . . . . 5738 1 270 . 1 1 30 30 ASP HA H 1 4.466 . . 1 . . . . . . . . 5738 1 271 . 1 1 30 30 ASP CB C 13 38.703 . . 1 . . . . . . . . 5738 1 272 . 1 1 30 30 ASP HB3 H 1 2.458 . . 2 . . . . . . . . 5738 1 273 . 1 1 30 30 ASP HB2 H 1 1.439 . . 2 . . . . . . . . 5738 1 274 . 1 1 31 31 ALA N N 15 129.048 . . 1 . . . . . . . . 5738 1 275 . 1 1 31 31 ALA H H 1 7.620 . . 1 . . . . . . . . 5738 1 276 . 1 1 31 31 ALA CA C 13 54.946 . . 1 . . . . . . . . 5738 1 277 . 1 1 31 31 ALA HA H 1 4.051 . . 1 . . . . . . . . 5738 1 278 . 1 1 31 31 ALA CB C 13 19.486 . . 1 . . . . . . . . 5738 1 279 . 1 1 31 31 ALA HB1 H 1 1.516 . . 1 . . . . . . . . 5738 1 280 . 1 1 31 31 ALA HB2 H 1 1.516 . . 1 . . . . . . . . 5738 1 281 . 1 1 31 31 ALA HB3 H 1 1.516 . . 1 . . . . . . . . 5738 1 282 . 1 1 32 32 ASP N N 15 113.024 . . 1 . . . . . . . . 5738 1 283 . 1 1 32 32 ASP H H 1 8.142 . . 1 . . . . . . . . 5738 1 284 . 1 1 32 32 ASP CA C 13 52.775 . . 1 . . . . . . . . 5738 1 285 . 1 1 32 32 ASP HA H 1 4.603 . . 1 . . . . . . . . 5738 1 286 . 1 1 32 32 ASP CB C 13 39.840 . . 1 . . . . . . . . 5738 1 287 . 1 1 32 32 ASP HB3 H 1 3.107 . . 2 . . . . . . . . 5738 1 288 . 1 1 32 32 ASP HB2 H 1 2.741 . . 2 . . . . . . . . 5738 1 289 . 1 1 33 33 GLY N N 15 110.424 . . 1 . . . . . . . . 5738 1 290 . 1 1 33 33 GLY H H 1 8.015 . . 1 . . . . . . . . 5738 1 291 . 1 1 33 33 GLY CA C 13 46.856 . . 1 . . . . . . . . 5738 1 292 . 1 1 33 33 GLY HA2 H 1 3.828 . . 2 . . . . . . . . 5738 1 293 . 1 1 34 34 GLY N N 15 108.160 . . 1 . . . . . . . . 5738 1 294 . 1 1 34 34 GLY H H 1 8.124 . . 1 . . . . . . . . 5738 1 295 . 1 1 34 34 GLY CA C 13 46.387 . . 1 . . . . . . . . 5738 1 296 . 1 1 34 34 GLY HA3 H 1 4.093 . . 2 . . . . . . . . 5738 1 297 . 1 1 34 34 GLY HA2 H 1 3.977 . . 2 . . . . . . . . 5738 1 298 . 1 1 35 35 GLY N N 15 112.504 . . 1 . . . . . . . . 5738 1 299 . 1 1 35 35 GLY H H 1 10.700 . . 1 . . . . . . . . 5738 1 300 . 1 1 35 35 GLY CA C 13 45.056 . . 1 . . . . . . . . 5738 1 301 . 1 1 35 35 GLY HA3 H 1 4.484 . . 2 . . . . . . . . 5738 1 302 . 1 1 35 35 GLY HA2 H 1 3.660 . . 2 . . . . . . . . 5738 1 303 . 1 1 36 36 ASP N N 15 115.012 . . 1 . . . . . . . . 5738 1 304 . 1 1 36 36 ASP H H 1 7.749 . . 1 . . . . . . . . 5738 1 305 . 1 1 36 36 ASP CA C 13 52.632 . . 1 . . . . . . . . 5738 1 306 . 1 1 36 36 ASP HA H 1 5.138 . . 1 . . . . . . . . 5738 1 307 . 1 1 36 36 ASP CB C 13 41.177 . . 1 . . . . . . . . 5738 1 308 . 1 1 36 36 ASP HB3 H 1 3.042 . . 2 . . . . . . . . 5738 1 309 . 1 1 36 36 ASP HB2 H 1 2.246 . . 2 . . . . . . . . 5738 1 310 . 1 1 37 37 ILE N N 15 124.626 . . 1 . . . . . . . . 5738 1 311 . 1 1 37 37 ILE H H 1 9.596 . . 1 . . . . . . . . 5738 1 312 . 1 1 37 37 ILE CA C 13 60.070 . . 1 . . . . . . . . 5738 1 313 . 1 1 37 37 ILE HA H 1 4.939 . . 1 . . . . . . . . 5738 1 314 . 1 1 37 37 ILE CB C 13 39.576 . . 1 . . . . . . . . 5738 1 315 . 1 1 37 37 ILE HB H 1 1.834 . . 1 . . . . . . . . 5738 1 316 . 1 1 37 37 ILE CG1 C 13 27.026 . . 1 . . . . . . . . 5738 1 317 . 1 1 37 37 ILE HG13 H 1 1.208 . . 2 . . . . . . . . 5738 1 318 . 1 1 37 37 ILE HG12 H 1 0.360 . . 2 . . . . . . . . 5738 1 319 . 1 1 37 37 ILE CD1 C 13 14.749 . . 1 . . . . . . . . 5738 1 320 . 1 1 37 37 ILE HD11 H 1 0.393 . . 1 . . . . . . . . 5738 1 321 . 1 1 37 37 ILE HD12 H 1 0.393 . . 1 . . . . . . . . 5738 1 322 . 1 1 37 37 ILE HD13 H 1 0.393 . . 1 . . . . . . . . 5738 1 323 . 1 1 37 37 ILE CG2 C 13 17.822 . . 1 . . . . . . . . 5738 1 324 . 1 1 37 37 ILE HG21 H 1 0.968 . . 1 . . . . . . . . 5738 1 325 . 1 1 37 37 ILE HG22 H 1 0.968 . . 1 . . . . . . . . 5738 1 326 . 1 1 37 37 ILE HG23 H 1 0.968 . . 1 . . . . . . . . 5738 1 327 . 1 1 38 38 SER N N 15 122.803 . . 1 . . . . . . . . 5738 1 328 . 1 1 38 38 SER H H 1 8.658 . . 1 . . . . . . . . 5738 1 329 . 1 1 38 38 SER CA C 13 55.933 . . 1 . . . . . . . . 5738 1 330 . 1 1 38 38 SER HA H 1 4.793 . . 1 . . . . . . . . 5738 1 331 . 1 1 38 38 SER CB C 13 66.501 . . 1 . . . . . . . . 5738 1 332 . 1 1 38 38 SER HB3 H 1 4.499 . . 2 . . . . . . . . 5738 1 333 . 1 1 38 38 SER HB2 H 1 4.022 . . 2 . . . . . . . . 5738 1 334 . 1 1 39 39 THR N N 15 114.597 . . 1 . . . . . . . . 5738 1 335 . 1 1 39 39 THR H H 1 9.168 . . 1 . . . . . . . . 5738 1 336 . 1 1 39 39 THR CA C 13 67.309 . . 1 . . . . . . . . 5738 1 337 . 1 1 39 39 THR HA H 1 3.770 . . 1 . . . . . . . . 5738 1 338 . 1 1 39 39 THR CB C 13 68.174 . . 1 . . . . . . . . 5738 1 339 . 1 1 39 39 THR HB H 1 4.165 . . 1 . . . . . . . . 5738 1 340 . 1 1 39 39 THR CG2 C 13 23.216 . . 1 . . . . . . . . 5738 1 341 . 1 1 39 39 THR HG21 H 1 1.322 . . 1 . . . . . . . . 5738 1 342 . 1 1 39 39 THR HG22 H 1 1.322 . . 1 . . . . . . . . 5738 1 343 . 1 1 39 39 THR HG23 H 1 1.322 . . 1 . . . . . . . . 5738 1 344 . 1 1 40 40 LYS N N 15 121.239 . . 1 . . . . . . . . 5738 1 345 . 1 1 40 40 LYS H H 1 7.888 . . 1 . . . . . . . . 5738 1 346 . 1 1 40 40 LYS CA C 13 59.396 . . 1 . . . . . . . . 5738 1 347 . 1 1 40 40 LYS HA H 1 4.123 . . 1 . . . . . . . . 5738 1 348 . 1 1 40 40 LYS CB C 13 32.709 . . 1 . . . . . . . . 5738 1 349 . 1 1 40 40 LYS HB3 H 1 1.900 . . 2 . . . . . . . . 5738 1 350 . 1 1 40 40 LYS HB2 H 1 1.769 . . 2 . . . . . . . . 5738 1 351 . 1 1 40 40 LYS CG C 13 24.917 . . 1 . . . . . . . . 5738 1 352 . 1 1 40 40 LYS HG3 H 1 1.519 . . 2 . . . . . . . . 5738 1 353 . 1 1 40 40 LYS HG2 H 1 1.404 . . 2 . . . . . . . . 5738 1 354 . 1 1 40 40 LYS CD C 13 29.379 . . 1 . . . . . . . . 5738 1 355 . 1 1 40 40 LYS HD2 H 1 1.686 . . 2 . . . . . . . . 5738 1 356 . 1 1 40 40 LYS CE C 13 42.122 . . 1 . . . . . . . . 5738 1 357 . 1 1 40 40 LYS HE2 H 1 3.007 . . 2 . . . . . . . . 5738 1 358 . 1 1 41 41 GLU N N 15 121.106 . . 1 . . . . . . . . 5738 1 359 . 1 1 41 41 GLU H H 1 7.722 . . 1 . . . . . . . . 5738 1 360 . 1 1 41 41 GLU CA C 13 58.813 . . 1 . . . . . . . . 5738 1 361 . 1 1 41 41 GLU HA H 1 4.105 . . 1 . . . . . . . . 5738 1 362 . 1 1 41 41 GLU CB C 13 29.729 . . 1 . . . . . . . . 5738 1 363 . 1 1 41 41 GLU HB2 H 1 2.447 . . 2 . . . . . . . . 5738 1 364 . 1 1 41 41 GLU CG C 13 37.542 . . 1 . . . . . . . . 5738 1 365 . 1 1 41 41 GLU HG2 H 1 2.519 . . 2 . . . . . . . . 5738 1 366 . 1 1 42 42 LEU N N 15 121.335 . . 1 . . . . . . . . 5738 1 367 . 1 1 42 42 LEU H H 1 8.728 . . 1 . . . . . . . . 5738 1 368 . 1 1 42 42 LEU CA C 13 57.719 . . 1 . . . . . . . . 5738 1 369 . 1 1 42 42 LEU HA H 1 4.045 . . 1 . . . . . . . . 5738 1 370 . 1 1 42 42 LEU CB C 13 42.243 . . 1 . . . . . . . . 5738 1 371 . 1 1 42 42 LEU HB3 H 1 1.924 . . 2 . . . . . . . . 5738 1 372 . 1 1 42 42 LEU HB2 H 1 1.475 . . 2 . . . . . . . . 5738 1 373 . 1 1 42 42 LEU CG C 13 26.368 . . 1 . . . . . . . . 5738 1 374 . 1 1 42 42 LEU HG H 1 1.586 . . 1 . . . . . . . . 5738 1 375 . 1 1 42 42 LEU CD1 C 13 23.093 . . 2 . . . . . . . . 5738 1 376 . 1 1 42 42 LEU HD11 H 1 0.860 . . 2 . . . . . . . . 5738 1 377 . 1 1 42 42 LEU HD12 H 1 0.860 . . 2 . . . . . . . . 5738 1 378 . 1 1 42 42 LEU HD13 H 1 0.860 . . 2 . . . . . . . . 5738 1 379 . 1 1 42 42 LEU CD2 C 13 26.432 . . 2 . . . . . . . . 5738 1 380 . 1 1 42 42 LEU HD21 H 1 0.839 . . 2 . . . . . . . . 5738 1 381 . 1 1 42 42 LEU HD22 H 1 0.839 . . 2 . . . . . . . . 5738 1 382 . 1 1 42 42 LEU HD23 H 1 0.839 . . 2 . . . . . . . . 5738 1 383 . 1 1 43 43 GLY N N 15 106.324 . . 1 . . . . . . . . 5738 1 384 . 1 1 43 43 GLY H H 1 8.655 . . 1 . . . . . . . . 5738 1 385 . 1 1 43 43 GLY CA C 13 48.184 . . 1 . . . . . . . . 5738 1 386 . 1 1 43 43 GLY HA3 H 1 3.995 . . 2 . . . . . . . . 5738 1 387 . 1 1 43 43 GLY HA2 H 1 3.560 . . 2 . . . . . . . . 5738 1 388 . 1 1 44 44 THR N N 15 118.455 . . 1 . . . . . . . . 5738 1 389 . 1 1 44 44 THR H H 1 7.903 . . 1 . . . . . . . . 5738 1 390 . 1 1 44 44 THR CA C 13 67.011 . . 1 . . . . . . . . 5738 1 391 . 1 1 44 44 THR HA H 1 3.897 . . 1 . . . . . . . . 5738 1 392 . 1 1 44 44 THR CB C 13 68.867 . . 1 . . . . . . . . 5738 1 393 . 1 1 44 44 THR HB H 1 4.329 . . 1 . . . . . . . . 5738 1 394 . 1 1 44 44 THR CG2 C 13 21.776 . . 1 . . . . . . . . 5738 1 395 . 1 1 44 44 THR HG21 H 1 1.269 . . 1 . . . . . . . . 5738 1 396 . 1 1 44 44 THR HG22 H 1 1.269 . . 1 . . . . . . . . 5738 1 397 . 1 1 44 44 THR HG23 H 1 1.269 . . 1 . . . . . . . . 5738 1 398 . 1 1 45 45 VAL N N 15 121.484 . . 1 . . . . . . . . 5738 1 399 . 1 1 45 45 VAL H H 1 7.355 . . 1 . . . . . . . . 5738 1 400 . 1 1 45 45 VAL CA C 13 66.509 . . 1 . . . . . . . . 5738 1 401 . 1 1 45 45 VAL HA H 1 3.481 . . 1 . . . . . . . . 5738 1 402 . 1 1 45 45 VAL CB C 13 31.477 . . 1 . . . . . . . . 5738 1 403 . 1 1 45 45 VAL HB H 1 1.918 . . 1 . . . . . . . . 5738 1 404 . 1 1 45 45 VAL CG2 C 13 22.722 . . 2 . . . . . . . . 5738 1 405 . 1 1 45 45 VAL HG21 H 1 0.620 . . 2 . . . . . . . . 5738 1 406 . 1 1 45 45 VAL HG22 H 1 0.620 . . 2 . . . . . . . . 5738 1 407 . 1 1 45 45 VAL HG23 H 1 0.620 . . 2 . . . . . . . . 5738 1 408 . 1 1 45 45 VAL CG1 C 13 20.893 . . 2 . . . . . . . . 5738 1 409 . 1 1 45 45 VAL HG11 H 1 0.364 . . 2 . . . . . . . . 5738 1 410 . 1 1 45 45 VAL HG12 H 1 0.364 . . 2 . . . . . . . . 5738 1 411 . 1 1 45 45 VAL HG13 H 1 0.364 . . 2 . . . . . . . . 5738 1 412 . 1 1 46 46 MET N N 15 116.615 . . 1 . . . . . . . . 5738 1 413 . 1 1 46 46 MET H H 1 8.214 . . 1 . . . . . . . . 5738 1 414 . 1 1 46 46 MET CA C 13 59.462 . . 1 . . . . . . . . 5738 1 415 . 1 1 46 46 MET HA H 1 3.923 . . 1 . . . . . . . . 5738 1 416 . 1 1 46 46 MET CB C 13 31.762 . . 1 . . . . . . . . 5738 1 417 . 1 1 46 46 MET HB3 H 1 2.066 . . 2 . . . . . . . . 5738 1 418 . 1 1 46 46 MET HB2 H 1 1.792 . . 2 . . . . . . . . 5738 1 419 . 1 1 46 46 MET CG C 13 33.584 . . 1 . . . . . . . . 5738 1 420 . 1 1 46 46 MET HG3 H 1 2.608 . . 2 . . . . . . . . 5738 1 421 . 1 1 46 46 MET HG2 H 1 2.476 . . 2 . . . . . . . . 5738 1 422 . 1 1 46 46 MET CE C 13 17.366 . . 1 . . . . . . . . 5738 1 423 . 1 1 46 46 MET HE1 H 1 1.931 . . 1 . . . . . . . . 5738 1 424 . 1 1 46 46 MET HE2 H 1 1.931 . . 1 . . . . . . . . 5738 1 425 . 1 1 46 46 MET HE3 H 1 1.931 . . 1 . . . . . . . . 5738 1 426 . 1 1 47 47 ARG N N 15 119.024 . . 1 . . . . . . . . 5738 1 427 . 1 1 47 47 ARG H H 1 8.264 . . 1 . . . . . . . . 5738 1 428 . 1 1 47 47 ARG CA C 13 59.169 . . 1 . . . . . . . . 5738 1 429 . 1 1 47 47 ARG HA H 1 4.725 . . 1 . . . . . . . . 5738 1 430 . 1 1 47 47 ARG CB C 13 30.126 . . 1 . . . . . . . . 5738 1 431 . 1 1 47 47 ARG HB3 H 1 1.970 . . 2 . . . . . . . . 5738 1 432 . 1 1 47 47 ARG HB2 H 1 1.905 . . 2 . . . . . . . . 5738 1 433 . 1 1 47 47 ARG CG C 13 28.827 . . 1 . . . . . . . . 5738 1 434 . 1 1 47 47 ARG HG3 H 1 1.904 . . 2 . . . . . . . . 5738 1 435 . 1 1 47 47 ARG HG2 H 1 1.805 . . 2 . . . . . . . . 5738 1 436 . 1 1 47 47 ARG CD C 13 43.498 . . 1 . . . . . . . . 5738 1 437 . 1 1 47 47 ARG HD3 H 1 3.305 . . 2 . . . . . . . . 5738 1 438 . 1 1 47 47 ARG HD2 H 1 3.186 . . 2 . . . . . . . . 5738 1 439 . 1 1 48 48 MET N N 15 122.434 . . 1 . . . . . . . . 5738 1 440 . 1 1 48 48 MET H H 1 7.966 . . 1 . . . . . . . . 5738 1 441 . 1 1 48 48 MET CA C 13 58.562 . . 1 . . . . . . . . 5738 1 442 . 1 1 48 48 MET HA H 1 4.243 . . 1 . . . . . . . . 5738 1 443 . 1 1 48 48 MET CB C 13 32.254 . . 1 . . . . . . . . 5738 1 444 . 1 1 48 48 MET HB3 H 1 2.347 . . 2 . . . . . . . . 5738 1 445 . 1 1 48 48 MET HB2 H 1 2.241 . . 2 . . . . . . . . 5738 1 446 . 1 1 48 48 MET CG C 13 32.239 . . 1 . . . . . . . . 5738 1 447 . 1 1 48 48 MET HG3 H 1 2.794 . . 2 . . . . . . . . 5738 1 448 . 1 1 48 48 MET HG2 H 1 2.637 . . 2 . . . . . . . . 5738 1 449 . 1 1 48 48 MET CE C 13 17.204 . . 1 . . . . . . . . 5738 1 450 . 1 1 48 48 MET HE1 H 1 2.075 . . 1 . . . . . . . . 5738 1 451 . 1 1 48 48 MET HE2 H 1 2.075 . . 1 . . . . . . . . 5738 1 452 . 1 1 48 48 MET HE3 H 1 2.075 . . 1 . . . . . . . . 5738 1 453 . 1 1 49 49 LEU N N 15 117.233 . . 1 . . . . . . . . 5738 1 454 . 1 1 49 49 LEU H H 1 7.487 . . 1 . . . . . . . . 5738 1 455 . 1 1 49 49 LEU CA C 13 54.579 . . 1 . . . . . . . . 5738 1 456 . 1 1 49 49 LEU HA H 1 4.371 . . 1 . . . . . . . . 5738 1 457 . 1 1 49 49 LEU CB C 13 41.697 . . 1 . . . . . . . . 5738 1 458 . 1 1 49 49 LEU HB3 H 1 1.876 . . 2 . . . . . . . . 5738 1 459 . 1 1 49 49 LEU HB2 H 1 1.827 . . 2 . . . . . . . . 5738 1 460 . 1 1 49 49 LEU CG C 13 26.382 . . 1 . . . . . . . . 5738 1 461 . 1 1 49 49 LEU HG H 1 1.877 . . 1 . . . . . . . . 5738 1 462 . 1 1 49 49 LEU CD1 C 13 22.961 . . 2 . . . . . . . . 5738 1 463 . 1 1 49 49 LEU HD11 H 1 0.828 . . 2 . . . . . . . . 5738 1 464 . 1 1 49 49 LEU HD12 H 1 0.828 . . 2 . . . . . . . . 5738 1 465 . 1 1 49 49 LEU HD13 H 1 0.828 . . 2 . . . . . . . . 5738 1 466 . 1 1 49 49 LEU CD2 C 13 26.180 . . 2 . . . . . . . . 5738 1 467 . 1 1 49 49 LEU HD21 H 1 0.781 . . 2 . . . . . . . . 5738 1 468 . 1 1 49 49 LEU HD22 H 1 0.781 . . 2 . . . . . . . . 5738 1 469 . 1 1 49 49 LEU HD23 H 1 0.781 . . 2 . . . . . . . . 5738 1 470 . 1 1 50 50 GLY N N 15 107.063 . . 1 . . . . . . . . 5738 1 471 . 1 1 50 50 GLY H H 1 7.824 . . 1 . . . . . . . . 5738 1 472 . 1 1 50 50 GLY CA C 13 45.752 . . 1 . . . . . . . . 5738 1 473 . 1 1 50 50 GLY HA3 H 1 4.234 . . 2 . . . . . . . . 5738 1 474 . 1 1 50 50 GLY HA2 H 1 3.807 . . 2 . . . . . . . . 5738 1 475 . 1 1 51 51 GLN N N 15 118.392 . . 1 . . . . . . . . 5738 1 476 . 1 1 51 51 GLN H H 1 8.032 . . 1 . . . . . . . . 5738 1 477 . 1 1 51 51 GLN CA C 13 53.765 . . 1 . . . . . . . . 5738 1 478 . 1 1 51 51 GLN HA H 1 4.486 . . 1 . . . . . . . . 5738 1 479 . 1 1 51 51 GLN CB C 13 30.779 . . 1 . . . . . . . . 5738 1 480 . 1 1 51 51 GLN HB3 H 1 2.177 . . 2 . . . . . . . . 5738 1 481 . 1 1 51 51 GLN HB2 H 1 1.607 . . 2 . . . . . . . . 5738 1 482 . 1 1 51 51 GLN CG C 13 33.870 . . 1 . . . . . . . . 5738 1 483 . 1 1 51 51 GLN HG2 H 1 2.174 . . 2 . . . . . . . . 5738 1 484 . 1 1 52 52 ASN N N 15 116.832 . . 1 . . . . . . . . 5738 1 485 . 1 1 52 52 ASN H H 1 8.701 . . 1 . . . . . . . . 5738 1 486 . 1 1 52 52 ASN CA C 13 51.147 . . 1 . . . . . . . . 5738 1 487 . 1 1 52 52 ASN HA H 1 5.144 . . 1 . . . . . . . . 5738 1 488 . 1 1 52 52 ASN CB C 13 39.081 . . 1 . . . . . . . . 5738 1 489 . 1 1 52 52 ASN HB3 H 1 2.793 . . 2 . . . . . . . . 5738 1 490 . 1 1 52 52 ASN HB2 H 1 2.539 . . 2 . . . . . . . . 5738 1 491 . 1 1 53 53 PRO CA C 13 62.370 . . 1 . . . . . . . . 5738 1 492 . 1 1 53 53 PRO HA H 1 4.763 . . 1 . . . . . . . . 5738 1 493 . 1 1 53 53 PRO CB C 13 32.371 . . 1 . . . . . . . . 5738 1 494 . 1 1 53 53 PRO HB3 H 1 1.930 . . 2 . . . . . . . . 5738 1 495 . 1 1 53 53 PRO HB2 H 1 2.195 . . 2 . . . . . . . . 5738 1 496 . 1 1 53 53 PRO CG C 13 27.569 . . 1 . . . . . . . . 5738 1 497 . 1 1 53 53 PRO HG2 H 1 1.990 . . 2 . . . . . . . . 5738 1 498 . 1 1 53 53 PRO CD C 13 50.004 . . 1 . . . . . . . . 5738 1 499 . 1 1 53 53 PRO HD3 H 1 3.656 . . 2 . . . . . . . . 5738 1 500 . 1 1 53 53 PRO HD2 H 1 3.275 . . 2 . . . . . . . . 5738 1 501 . 1 1 54 54 THR N N 15 112.987 . . 1 . . . . . . . . 5738 1 502 . 1 1 54 54 THR H H 1 8.617 . . 1 . . . . . . . . 5738 1 503 . 1 1 54 54 THR CA C 13 60.219 . . 1 . . . . . . . . 5738 1 504 . 1 1 54 54 THR HA H 1 4.453 . . 1 . . . . . . . . 5738 1 505 . 1 1 54 54 THR CB C 13 71.331 . . 1 . . . . . . . . 5738 1 506 . 1 1 54 54 THR HB H 1 4.670 . . 1 . . . . . . . . 5738 1 507 . 1 1 54 54 THR CG2 C 13 21.954 . . 1 . . . . . . . . 5738 1 508 . 1 1 54 54 THR HG21 H 1 1.335 . . 1 . . . . . . . . 5738 1 509 . 1 1 54 54 THR HG22 H 1 1.335 . . 1 . . . . . . . . 5738 1 510 . 1 1 54 54 THR HG23 H 1 1.335 . . 1 . . . . . . . . 5738 1 511 . 1 1 55 55 LYS N N 15 122.192 . . 1 . . . . . . . . 5738 1 512 . 1 1 55 55 LYS H H 1 8.730 . . 1 . . . . . . . . 5738 1 513 . 1 1 55 55 LYS CA C 13 60.439 . . 1 . . . . . . . . 5738 1 514 . 1 1 55 55 LYS HA H 1 3.880 . . 1 . . . . . . . . 5738 1 515 . 1 1 55 55 LYS CB C 13 32.208 . . 1 . . . . . . . . 5738 1 516 . 1 1 55 55 LYS HB3 H 1 1.959 . . 2 . . . . . . . . 5738 1 517 . 1 1 55 55 LYS HB2 H 1 1.834 . . 2 . . . . . . . . 5738 1 518 . 1 1 55 55 LYS CG C 13 24.880 . . 1 . . . . . . . . 5738 1 519 . 1 1 55 55 LYS HG2 H 1 1.470 . . 2 . . . . . . . . 5738 1 520 . 1 1 55 55 LYS CD C 13 28.894 . . 1 . . . . . . . . 5738 1 521 . 1 1 55 55 LYS HD3 H 1 1.764 . . 2 . . . . . . . . 5738 1 522 . 1 1 55 55 LYS HD2 H 1 1.647 . . 2 . . . . . . . . 5738 1 523 . 1 1 55 55 LYS CE C 13 42.362 . . 1 . . . . . . . . 5738 1 524 . 1 1 55 55 LYS HE2 H 1 3.035 . . 2 . . . . . . . . 5738 1 525 . 1 1 56 56 CYS N N 15 115.007 . . 1 . . . . . . . . 5738 1 526 . 1 1 56 56 CYS H H 1 8.158 . . 1 . . . . . . . . 5738 1 527 . 1 1 56 56 CYS CA C 13 58.734 . . 1 . . . . . . . . 5738 1 528 . 1 1 56 56 CYS HA H 1 4.215 . . 1 . . . . . . . . 5738 1 529 . 1 1 56 56 CYS CB C 13 34.532 . . 1 . . . . . . . . 5738 1 530 . 1 1 56 56 CYS HB3 H 1 2.810 . . 2 . . . . . . . . 5738 1 531 . 1 1 56 56 CYS HB2 H 1 2.728 . . 2 . . . . . . . . 5738 1 532 . 1 1 57 57 GLU N N 15 120.643 . . 1 . . . . . . . . 5738 1 533 . 1 1 57 57 GLU H H 1 7.572 . . 1 . . . . . . . . 5738 1 534 . 1 1 57 57 GLU CA C 13 59.563 . . 1 . . . . . . . . 5738 1 535 . 1 1 57 57 GLU HA H 1 3.822 . . 1 . . . . . . . . 5738 1 536 . 1 1 57 57 GLU CB C 13 29.965 . . 1 . . . . . . . . 5738 1 537 . 1 1 57 57 GLU HB3 H 1 2.301 . . 2 . . . . . . . . 5738 1 538 . 1 1 57 57 GLU HB2 H 1 1.875 . . 2 . . . . . . . . 5738 1 539 . 1 1 57 57 GLU CG C 13 37.466 . . 1 . . . . . . . . 5738 1 540 . 1 1 57 57 GLU HG2 H 1 2.226 . . 2 . . . . . . . . 5738 1 541 . 1 1 58 58 LEU N N 15 119.509 . . 1 . . . . . . . . 5738 1 542 . 1 1 58 58 LEU H H 1 7.997 . . 1 . . . . . . . . 5738 1 543 . 1 1 58 58 LEU CA C 13 57.916 . . 1 . . . . . . . . 5738 1 544 . 1 1 58 58 LEU HA H 1 3.943 . . 1 . . . . . . . . 5738 1 545 . 1 1 58 58 LEU CB C 13 42.236 . . 1 . . . . . . . . 5738 1 546 . 1 1 58 58 LEU HB3 H 1 2.015 . . 2 . . . . . . . . 5738 1 547 . 1 1 58 58 LEU HB2 H 1 1.295 . . 2 . . . . . . . . 5738 1 548 . 1 1 58 58 LEU CG C 13 26.764 . . 1 . . . . . . . . 5738 1 549 . 1 1 58 58 LEU HG H 1 1.759 . . 1 . . . . . . . . 5738 1 550 . 1 1 58 58 LEU CD1 C 13 23.643 . . 2 . . . . . . . . 5738 1 551 . 1 1 58 58 LEU HD11 H 1 0.763 . . 2 . . . . . . . . 5738 1 552 . 1 1 58 58 LEU HD12 H 1 0.763 . . 2 . . . . . . . . 5738 1 553 . 1 1 58 58 LEU HD13 H 1 0.763 . . 2 . . . . . . . . 5738 1 554 . 1 1 58 58 LEU CD2 C 13 25.774 . . 2 . . . . . . . . 5738 1 555 . 1 1 58 58 LEU HD21 H 1 0.837 . . 2 . . . . . . . . 5738 1 556 . 1 1 58 58 LEU HD22 H 1 0.837 . . 2 . . . . . . . . 5738 1 557 . 1 1 58 58 LEU HD23 H 1 0.837 . . 2 . . . . . . . . 5738 1 558 . 1 1 59 59 ASP N N 15 118.014 . . 1 . . . . . . . . 5738 1 559 . 1 1 59 59 ASP H H 1 8.452 . . 1 . . . . . . . . 5738 1 560 . 1 1 59 59 ASP CA C 13 57.218 . . 1 . . . . . . . . 5738 1 561 . 1 1 59 59 ASP HA H 1 4.257 . . 1 . . . . . . . . 5738 1 562 . 1 1 59 59 ASP CB C 13 39.994 . . 1 . . . . . . . . 5738 1 563 . 1 1 59 59 ASP HB3 H 1 2.474 . . 2 . . . . . . . . 5738 1 564 . 1 1 59 59 ASP HB2 H 1 2.589 . . 2 . . . . . . . . 5738 1 565 . 1 1 60 60 ALA N N 15 122.432 . . 1 . . . . . . . . 5738 1 566 . 1 1 60 60 ALA H H 1 7.459 . . 1 . . . . . . . . 5738 1 567 . 1 1 60 60 ALA CA C 13 55.085 . . 1 . . . . . . . . 5738 1 568 . 1 1 60 60 ALA HA H 1 3.868 . . 1 . . . . . . . . 5738 1 569 . 1 1 60 60 ALA CB C 13 18.053 . . 1 . . . . . . . . 5738 1 570 . 1 1 60 60 ALA HB1 H 1 1.161 . . 1 . . . . . . . . 5738 1 571 . 1 1 60 60 ALA HB2 H 1 1.161 . . 1 . . . . . . . . 5738 1 572 . 1 1 60 60 ALA HB3 H 1 1.161 . . 1 . . . . . . . . 5738 1 573 . 1 1 61 61 ILE N N 15 119.274 . . 1 . . . . . . . . 5738 1 574 . 1 1 61 61 ILE H H 1 7.677 . . 1 . . . . . . . . 5738 1 575 . 1 1 61 61 ILE CA C 13 65.127 . . 1 . . . . . . . . 5738 1 576 . 1 1 61 61 ILE HA H 1 3.654 . . 1 . . . . . . . . 5738 1 577 . 1 1 61 61 ILE CB C 13 38.164 . . 1 . . . . . . . . 5738 1 578 . 1 1 61 61 ILE HB H 1 1.904 . . 1 . . . . . . . . 5738 1 579 . 1 1 61 61 ILE CG1 C 13 29.140 . . 1 . . . . . . . . 5738 1 580 . 1 1 61 61 ILE HG13 H 1 1.869 . . 2 . . . . . . . . 5738 1 581 . 1 1 61 61 ILE HG12 H 1 1.008 . . 2 . . . . . . . . 5738 1 582 . 1 1 61 61 ILE CD1 C 13 13.907 . . 1 . . . . . . . . 5738 1 583 . 1 1 61 61 ILE HD11 H 1 0.826 . . 1 . . . . . . . . 5738 1 584 . 1 1 61 61 ILE HD12 H 1 0.826 . . 1 . . . . . . . . 5738 1 585 . 1 1 61 61 ILE HD13 H 1 0.826 . . 1 . . . . . . . . 5738 1 586 . 1 1 61 61 ILE CG2 C 13 17.428 . . 1 . . . . . . . . 5738 1 587 . 1 1 61 61 ILE HG21 H 1 0.809 . . 1 . . . . . . . . 5738 1 588 . 1 1 61 61 ILE HG22 H 1 0.809 . . 1 . . . . . . . . 5738 1 589 . 1 1 61 61 ILE HG23 H 1 0.809 . . 1 . . . . . . . . 5738 1 590 . 1 1 62 62 ILE N N 15 117.580 . . 1 . . . . . . . . 5738 1 591 . 1 1 62 62 ILE H H 1 7.614 . . 1 . . . . . . . . 5738 1 592 . 1 1 62 62 ILE CA C 13 65.236 . . 1 . . . . . . . . 5738 1 593 . 1 1 62 62 ILE HA H 1 3.388 . . 1 . . . . . . . . 5738 1 594 . 1 1 62 62 ILE CB C 13 37.358 . . 1 . . . . . . . . 5738 1 595 . 1 1 62 62 ILE HB H 1 1.904 . . 1 . . . . . . . . 5738 1 596 . 1 1 62 62 ILE CG1 C 13 29.256 . . 1 . . . . . . . . 5738 1 597 . 1 1 62 62 ILE HG13 H 1 1.698 . . 2 . . . . . . . . 5738 1 598 . 1 1 62 62 ILE HG12 H 1 0.934 . . 2 . . . . . . . . 5738 1 599 . 1 1 62 62 ILE CD1 C 13 12.692 . . 1 . . . . . . . . 5738 1 600 . 1 1 62 62 ILE HD11 H 1 0.732 . . 1 . . . . . . . . 5738 1 601 . 1 1 62 62 ILE HD12 H 1 0.732 . . 1 . . . . . . . . 5738 1 602 . 1 1 62 62 ILE HD13 H 1 0.732 . . 1 . . . . . . . . 5738 1 603 . 1 1 62 62 ILE CG2 C 13 16.291 . . 1 . . . . . . . . 5738 1 604 . 1 1 62 62 ILE HG21 H 1 0.615 . . 1 . . . . . . . . 5738 1 605 . 1 1 62 62 ILE HG22 H 1 0.615 . . 1 . . . . . . . . 5738 1 606 . 1 1 62 62 ILE HG23 H 1 0.615 . . 1 . . . . . . . . 5738 1 607 . 1 1 63 63 CYS N N 15 116.716 . . 1 . . . . . . . . 5738 1 608 . 1 1 63 63 CYS H H 1 8.230 . . 1 . . . . . . . . 5738 1 609 . 1 1 63 63 CYS CA C 13 58.868 . . 1 . . . . . . . . 5738 1 610 . 1 1 63 63 CYS HA H 1 4.154 . . 1 . . . . . . . . 5738 1 611 . 1 1 63 63 CYS CB C 13 34.112 . . 1 . . . . . . . . 5738 1 612 . 1 1 63 63 CYS HB3 H 1 2.954 . . 2 . . . . . . . . 5738 1 613 . 1 1 63 63 CYS HB2 H 1 3.084 . . 2 . . . . . . . . 5738 1 614 . 1 1 64 64 GLU N N 15 115.399 . . 1 . . . . . . . . 5738 1 615 . 1 1 64 64 GLU H H 1 7.384 . . 1 . . . . . . . . 5738 1 616 . 1 1 64 64 GLU CA C 13 59.063 . . 1 . . . . . . . . 5738 1 617 . 1 1 64 64 GLU HA H 1 4.038 . . 1 . . . . . . . . 5738 1 618 . 1 1 64 64 GLU CB C 13 30.431 . . 1 . . . . . . . . 5738 1 619 . 1 1 64 64 GLU HB3 H 1 2.139 . . 2 . . . . . . . . 5738 1 620 . 1 1 64 64 GLU HB2 H 1 2.050 . . 2 . . . . . . . . 5738 1 621 . 1 1 64 64 GLU CG C 13 36.380 . . 1 . . . . . . . . 5738 1 622 . 1 1 64 64 GLU HG3 H 1 2.537 . . 2 . . . . . . . . 5738 1 623 . 1 1 64 64 GLU HG2 H 1 2.340 . . 2 . . . . . . . . 5738 1 624 . 1 1 65 65 VAL N N 15 107.714 . . 1 . . . . . . . . 5738 1 625 . 1 1 65 65 VAL H H 1 7.227 . . 1 . . . . . . . . 5738 1 626 . 1 1 65 65 VAL CA C 13 60.900 . . 1 . . . . . . . . 5738 1 627 . 1 1 65 65 VAL HA H 1 4.553 . . 1 . . . . . . . . 5738 1 628 . 1 1 65 65 VAL CB C 13 32.691 . . 1 . . . . . . . . 5738 1 629 . 1 1 65 65 VAL HB H 1 2.440 . . 1 . . . . . . . . 5738 1 630 . 1 1 65 65 VAL CG2 C 13 19.175 . . 2 . . . . . . . . 5738 1 631 . 1 1 65 65 VAL HG21 H 1 0.884 . . 2 . . . . . . . . 5738 1 632 . 1 1 65 65 VAL HG22 H 1 0.884 . . 2 . . . . . . . . 5738 1 633 . 1 1 65 65 VAL HG23 H 1 0.884 . . 2 . . . . . . . . 5738 1 634 . 1 1 65 65 VAL CG1 C 13 21.974 . . 2 . . . . . . . . 5738 1 635 . 1 1 65 65 VAL HG11 H 1 0.831 . . 2 . . . . . . . . 5738 1 636 . 1 1 65 65 VAL HG12 H 1 0.831 . . 2 . . . . . . . . 5738 1 637 . 1 1 65 65 VAL HG13 H 1 0.831 . . 2 . . . . . . . . 5738 1 638 . 1 1 66 66 ASP N N 15 121.646 . . 1 . . . . . . . . 5738 1 639 . 1 1 66 66 ASP H H 1 7.644 . . 1 . . . . . . . . 5738 1 640 . 1 1 66 66 ASP CA C 13 53.637 . . 1 . . . . . . . . 5738 1 641 . 1 1 66 66 ASP CB C 13 40.871 . . 1 . . . . . . . . 5738 1 642 . 1 1 66 66 ASP HB3 H 1 2.784 . . 2 . . . . . . . . 5738 1 643 . 1 1 66 66 ASP HB2 H 1 2.657 . . 2 . . . . . . . . 5738 1 644 . 1 1 67 67 GLU N N 15 127.482 . . 1 . . . . . . . . 5738 1 645 . 1 1 67 67 GLU H H 1 8.451 . . 1 . . . . . . . . 5738 1 646 . 1 1 67 67 GLU CA C 13 59.214 . . 1 . . . . . . . . 5738 1 647 . 1 1 67 67 GLU HA H 1 4.211 . . 1 . . . . . . . . 5738 1 648 . 1 1 67 67 GLU CB C 13 31.661 . . 1 . . . . . . . . 5738 1 649 . 1 1 67 67 GLU HB3 H 1 2.270 . . 2 . . . . . . . . 5738 1 650 . 1 1 67 67 GLU HB2 H 1 2.038 . . 2 . . . . . . . . 5738 1 651 . 1 1 67 67 GLU CG C 13 38.567 . . 1 . . . . . . . . 5738 1 652 . 1 1 67 67 GLU HG3 H 1 2.359 . . 2 . . . . . . . . 5738 1 653 . 1 1 67 67 GLU HG2 H 1 2.246 . . 2 . . . . . . . . 5738 1 654 . 1 1 68 68 ASP N N 15 114.885 . . 1 . . . . . . . . 5738 1 655 . 1 1 68 68 ASP H H 1 8.015 . . 1 . . . . . . . . 5738 1 656 . 1 1 68 68 ASP CA C 13 52.447 . . 1 . . . . . . . . 5738 1 657 . 1 1 68 68 ASP HA H 1 4.741 . . 1 . . . . . . . . 5738 1 658 . 1 1 68 68 ASP CB C 13 40.288 . . 1 . . . . . . . . 5738 1 659 . 1 1 68 68 ASP HB3 H 1 3.110 . . 2 . . . . . . . . 5738 1 660 . 1 1 68 68 ASP HB2 H 1 2.770 . . 2 . . . . . . . . 5738 1 661 . 1 1 69 69 GLY N N 15 109.092 . . 1 . . . . . . . . 5738 1 662 . 1 1 69 69 GLY H H 1 7.726 . . 1 . . . . . . . . 5738 1 663 . 1 1 69 69 GLY CA C 13 47.212 . . 1 . . . . . . . . 5738 1 664 . 1 1 69 69 GLY HA3 H 1 3.899 . . 2 . . . . . . . . 5738 1 665 . 1 1 69 69 GLY HA2 H 1 3.809 . . 2 . . . . . . . . 5738 1 666 . 1 1 70 70 SER N N 15 117.010 . . 1 . . . . . . . . 5738 1 667 . 1 1 70 70 SER H H 1 8.557 . . 1 . . . . . . . . 5738 1 668 . 1 1 70 70 SER CA C 13 60.075 . . 1 . . . . . . . . 5738 1 669 . 1 1 70 70 SER HA H 1 4.220 . . 1 . . . . . . . . 5738 1 670 . 1 1 70 70 SER CB C 13 64.898 . . 1 . . . . . . . . 5738 1 671 . 1 1 70 70 SER HB3 H 1 4.221 . . 2 . . . . . . . . 5738 1 672 . 1 1 70 70 SER HB2 H 1 3.997 . . 2 . . . . . . . . 5738 1 673 . 1 1 71 71 GLY N N 15 116.699 . . 1 . . . . . . . . 5738 1 674 . 1 1 71 71 GLY H H 1 10.986 . . 1 . . . . . . . . 5738 1 675 . 1 1 71 71 GLY CA C 13 45.797 . . 1 . . . . . . . . 5738 1 676 . 1 1 71 71 GLY HA3 H 1 4.132 . . 2 . . . . . . . . 5738 1 677 . 1 1 71 71 GLY HA2 H 1 3.408 . . 2 . . . . . . . . 5738 1 678 . 1 1 72 72 THR N N 15 107.763 . . 1 . . . . . . . . 5738 1 679 . 1 1 72 72 THR H H 1 7.666 . . 1 . . . . . . . . 5738 1 680 . 1 1 72 72 THR CA C 13 57.916 . . 1 . . . . . . . . 5738 1 681 . 1 1 72 72 THR HA H 1 4.884 . . 1 . . . . . . . . 5738 1 682 . 1 1 72 72 THR CB C 13 73.463 . . 1 . . . . . . . . 5738 1 683 . 1 1 72 72 THR HB H 1 3.653 . . 1 . . . . . . . . 5738 1 684 . 1 1 72 72 THR CG2 C 13 22.173 . . 1 . . . . . . . . 5738 1 685 . 1 1 72 72 THR HG21 H 1 1.020 . . 1 . . . . . . . . 5738 1 686 . 1 1 72 72 THR HG22 H 1 1.020 . . 1 . . . . . . . . 5738 1 687 . 1 1 72 72 THR HG23 H 1 1.020 . . 1 . . . . . . . . 5738 1 688 . 1 1 73 73 ILE N N 15 124.924 . . 1 . . . . . . . . 5738 1 689 . 1 1 73 73 ILE H H 1 9.129 . . 1 . . . . . . . . 5738 1 690 . 1 1 73 73 ILE CA C 13 60.416 . . 1 . . . . . . . . 5738 1 691 . 1 1 73 73 ILE HA H 1 5.047 . . 1 . . . . . . . . 5738 1 692 . 1 1 73 73 ILE CB C 13 40.571 . . 1 . . . . . . . . 5738 1 693 . 1 1 73 73 ILE HB H 1 1.978 . . 1 . . . . . . . . 5738 1 694 . 1 1 73 73 ILE CG1 C 13 27.452 . . 1 . . . . . . . . 5738 1 695 . 1 1 73 73 ILE HG13 H 1 1.612 . . 2 . . . . . . . . 5738 1 696 . 1 1 73 73 ILE HG12 H 1 0.830 . . 2 . . . . . . . . 5738 1 697 . 1 1 73 73 ILE CD1 C 13 13.777 . . 1 . . . . . . . . 5738 1 698 . 1 1 73 73 ILE HD11 H 1 0.828 . . 1 . . . . . . . . 5738 1 699 . 1 1 73 73 ILE HD12 H 1 0.828 . . 1 . . . . . . . . 5738 1 700 . 1 1 73 73 ILE HD13 H 1 0.828 . . 1 . . . . . . . . 5738 1 701 . 1 1 73 73 ILE CG2 C 13 18.062 . . 1 . . . . . . . . 5738 1 702 . 1 1 73 73 ILE HG21 H 1 1.271 . . 1 . . . . . . . . 5738 1 703 . 1 1 73 73 ILE HG22 H 1 1.271 . . 1 . . . . . . . . 5738 1 704 . 1 1 73 73 ILE HG23 H 1 1.271 . . 1 . . . . . . . . 5738 1 705 . 1 1 74 74 ASP N N 15 130.710 . . 1 . . . . . . . . 5738 1 706 . 1 1 74 74 ASP H H 1 9.538 . . 1 . . . . . . . . 5738 1 707 . 1 1 74 74 ASP CA C 13 53.162 . . 1 . . . . . . . . 5738 1 708 . 1 1 74 74 ASP HA H 1 5.276 . . 1 . . . . . . . . 5738 1 709 . 1 1 74 74 ASP CB C 13 41.270 . . 1 . . . . . . . . 5738 1 710 . 1 1 74 74 ASP HB3 H 1 3.387 . . 2 . . . . . . . . 5738 1 711 . 1 1 74 74 ASP HB2 H 1 2.738 . . 2 . . . . . . . . 5738 1 712 . 1 1 75 75 PHE N N 15 118.403 . . 1 . . . . . . . . 5738 1 713 . 1 1 75 75 PHE H H 1 8.776 . . 1 . . . . . . . . 5738 1 714 . 1 1 75 75 PHE CA C 13 61.354 . . 1 . . . . . . . . 5738 1 715 . 1 1 75 75 PHE HA H 1 3.533 . . 1 . . . . . . . . 5738 1 716 . 1 1 75 75 PHE CB C 13 38.468 . . 1 . . . . . . . . 5738 1 717 . 1 1 75 75 PHE HB3 H 1 2.450 . . 2 . . . . . . . . 5738 1 718 . 1 1 75 75 PHE HB2 H 1 1.984 . . 2 . . . . . . . . 5738 1 719 . 1 1 76 76 GLU N N 15 116.230 . . 1 . . . . . . . . 5738 1 720 . 1 1 76 76 GLU H H 1 7.758 . . 1 . . . . . . . . 5738 1 721 . 1 1 76 76 GLU CA C 13 58.853 . . 1 . . . . . . . . 5738 1 722 . 1 1 76 76 GLU HA H 1 3.767 . . 1 . . . . . . . . 5738 1 723 . 1 1 76 76 GLU CB C 13 28.081 . . 1 . . . . . . . . 5738 1 724 . 1 1 76 76 GLU HB3 H 1 1.990 . . 2 . . . . . . . . 5738 1 725 . 1 1 76 76 GLU HB2 H 1 1.878 . . 2 . . . . . . . . 5738 1 726 . 1 1 76 76 GLU CG C 13 35.837 . . 1 . . . . . . . . 5738 1 727 . 1 1 76 76 GLU HG2 H 1 2.314 . . 2 . . . . . . . . 5738 1 728 . 1 1 77 77 GLU N N 15 119.333 . . 1 . . . . . . . . 5738 1 729 . 1 1 77 77 GLU H H 1 8.214 . . 1 . . . . . . . . 5738 1 730 . 1 1 77 77 GLU CA C 13 57.955 . . 1 . . . . . . . . 5738 1 731 . 1 1 77 77 GLU HA H 1 4.139 . . 1 . . . . . . . . 5738 1 732 . 1 1 77 77 GLU CB C 13 29.668 . . 1 . . . . . . . . 5738 1 733 . 1 1 77 77 GLU HB3 H 1 2.429 . . 2 . . . . . . . . 5738 1 734 . 1 1 77 77 GLU HB2 H 1 1.979 . . 2 . . . . . . . . 5738 1 735 . 1 1 77 77 GLU CG C 13 36.717 . . 1 . . . . . . . . 5738 1 736 . 1 1 77 77 GLU HG3 H 1 2.885 . . 2 . . . . . . . . 5738 1 737 . 1 1 77 77 GLU HG2 H 1 2.660 . . 2 . . . . . . . . 5738 1 738 . 1 1 78 78 PHE N N 15 122.046 . . 1 . . . . . . . . 5738 1 739 . 1 1 78 78 PHE H H 1 8.737 . . 1 . . . . . . . . 5738 1 740 . 1 1 78 78 PHE CA C 13 61.318 . . 1 . . . . . . . . 5738 1 741 . 1 1 78 78 PHE HA H 1 3.945 . . 1 . . . . . . . . 5738 1 742 . 1 1 78 78 PHE CB C 13 39.928 . . 1 . . . . . . . . 5738 1 743 . 1 1 78 78 PHE HB3 H 1 3.471 . . 2 . . . . . . . . 5738 1 744 . 1 1 78 78 PHE HB2 H 1 3.190 . . 2 . . . . . . . . 5738 1 745 . 1 1 79 79 LEU N N 15 118.597 . . 1 . . . . . . . . 5738 1 746 . 1 1 79 79 LEU H H 1 8.036 . . 1 . . . . . . . . 5738 1 747 . 1 1 79 79 LEU CA C 13 58.091 . . 1 . . . . . . . . 5738 1 748 . 1 1 79 79 LEU HA H 1 3.393 . . 1 . . . . . . . . 5738 1 749 . 1 1 79 79 LEU CB C 13 40.951 . . 1 . . . . . . . . 5738 1 750 . 1 1 79 79 LEU HB3 H 1 1.968 . . 2 . . . . . . . . 5738 1 751 . 1 1 79 79 LEU HB2 H 1 0.857 . . 2 . . . . . . . . 5738 1 752 . 1 1 79 79 LEU CG C 13 25.239 . . 1 . . . . . . . . 5738 1 753 . 1 1 79 79 LEU HG H 1 1.056 . . 1 . . . . . . . . 5738 1 754 . 1 1 79 79 LEU CD1 C 13 23.366 . . 2 . . . . . . . . 5738 1 755 . 1 1 79 79 LEU HD11 H 1 0.595 . . 2 . . . . . . . . 5738 1 756 . 1 1 79 79 LEU HD12 H 1 0.595 . . 2 . . . . . . . . 5738 1 757 . 1 1 79 79 LEU HD13 H 1 0.595 . . 2 . . . . . . . . 5738 1 758 . 1 1 79 79 LEU CD2 C 13 25.932 . . 2 . . . . . . . . 5738 1 759 . 1 1 79 79 LEU HD21 H 1 0.527 . . 2 . . . . . . . . 5738 1 760 . 1 1 79 79 LEU HD22 H 1 0.527 . . 2 . . . . . . . . 5738 1 761 . 1 1 79 79 LEU HD23 H 1 0.527 . . 2 . . . . . . . . 5738 1 762 . 1 1 80 80 VAL N N 15 119.013 . . 1 . . . . . . . . 5738 1 763 . 1 1 80 80 VAL H H 1 7.366 . . 1 . . . . . . . . 5738 1 764 . 1 1 80 80 VAL CA C 13 67.205 . . 1 . . . . . . . . 5738 1 765 . 1 1 80 80 VAL HA H 1 3.227 . . 1 . . . . . . . . 5738 1 766 . 1 1 80 80 VAL CB C 13 31.142 . . 1 . . . . . . . . 5738 1 767 . 1 1 80 80 VAL HB H 1 2.384 . . 1 . . . . . . . . 5738 1 768 . 1 1 80 80 VAL CG2 C 13 24.138 . . 2 . . . . . . . . 5738 1 769 . 1 1 80 80 VAL HG21 H 1 1.050 . . 2 . . . . . . . . 5738 1 770 . 1 1 80 80 VAL HG22 H 1 1.050 . . 2 . . . . . . . . 5738 1 771 . 1 1 80 80 VAL HG23 H 1 1.050 . . 2 . . . . . . . . 5738 1 772 . 1 1 80 80 VAL CG1 C 13 21.324 . . 2 . . . . . . . . 5738 1 773 . 1 1 80 80 VAL HG11 H 1 0.804 . . 2 . . . . . . . . 5738 1 774 . 1 1 80 80 VAL HG12 H 1 0.804 . . 2 . . . . . . . . 5738 1 775 . 1 1 80 80 VAL HG13 H 1 0.804 . . 2 . . . . . . . . 5738 1 776 . 1 1 81 81 MET N N 15 119.285 . . 1 . . . . . . . . 5738 1 777 . 1 1 81 81 MET H H 1 7.804 . . 1 . . . . . . . . 5738 1 778 . 1 1 81 81 MET CA C 13 59.037 . . 1 . . . . . . . . 5738 1 779 . 1 1 81 81 MET HA H 1 3.687 . . 1 . . . . . . . . 5738 1 780 . 1 1 81 81 MET CB C 13 33.404 . . 1 . . . . . . . . 5738 1 781 . 1 1 81 81 MET HB3 H 1 2.203 . . 2 . . . . . . . . 5738 1 782 . 1 1 81 81 MET HB2 H 1 1.985 . . 2 . . . . . . . . 5738 1 783 . 1 1 81 81 MET CG C 13 31.624 . . 1 . . . . . . . . 5738 1 784 . 1 1 81 81 MET HG3 H 1 2.433 . . 2 . . . . . . . . 5738 1 785 . 1 1 81 81 MET HG2 H 1 2.188 . . 2 . . . . . . . . 5738 1 786 . 1 1 81 81 MET CE C 13 17.359 . . 1 . . . . . . . . 5738 1 787 . 1 1 81 81 MET HE1 H 1 1.787 . . 1 . . . . . . . . 5738 1 788 . 1 1 81 81 MET HE2 H 1 1.787 . . 1 . . . . . . . . 5738 1 789 . 1 1 81 81 MET HE3 H 1 1.787 . . 1 . . . . . . . . 5738 1 790 . 1 1 82 82 MET N N 15 116.413 . . 1 . . . . . . . . 5738 1 791 . 1 1 82 82 MET H H 1 7.790 . . 1 . . . . . . . . 5738 1 792 . 1 1 82 82 MET CA C 13 56.345 . . 1 . . . . . . . . 5738 1 793 . 1 1 82 82 MET HA H 1 4.046 . . 1 . . . . . . . . 5738 1 794 . 1 1 82 82 MET CB C 13 32.986 . . 1 . . . . . . . . 5738 1 795 . 1 1 82 82 MET HB3 H 1 1.472 . . 2 . . . . . . . . 5738 1 796 . 1 1 82 82 MET HB2 H 1 1.109 . . 2 . . . . . . . . 5738 1 797 . 1 1 82 82 MET CE C 13 19.000 . . 1 . . . . . . . . 5738 1 798 . 1 1 82 82 MET HE1 H 1 1.330 . . 1 . . . . . . . . 5738 1 799 . 1 1 82 82 MET HE2 H 1 1.330 . . 1 . . . . . . . . 5738 1 800 . 1 1 82 82 MET HE3 H 1 1.330 . . 1 . . . . . . . . 5738 1 801 . 1 1 83 83 VAL N N 15 120.797 . . 1 . . . . . . . . 5738 1 802 . 1 1 83 83 VAL H H 1 8.451 . . 1 . . . . . . . . 5738 1 803 . 1 1 83 83 VAL CA C 13 66.849 . . 1 . . . . . . . . 5738 1 804 . 1 1 83 83 VAL HA H 1 3.557 . . 1 . . . . . . . . 5738 1 805 . 1 1 83 83 VAL CB C 13 31.459 . . 1 . . . . . . . . 5738 1 806 . 1 1 83 83 VAL HB H 1 1.991 . . 1 . . . . . . . . 5738 1 807 . 1 1 83 83 VAL CG2 C 13 24.429 . . 2 . . . . . . . . 5738 1 808 . 1 1 83 83 VAL HG21 H 1 1.160 . . 2 . . . . . . . . 5738 1 809 . 1 1 83 83 VAL HG22 H 1 1.160 . . 2 . . . . . . . . 5738 1 810 . 1 1 83 83 VAL HG23 H 1 1.160 . . 2 . . . . . . . . 5738 1 811 . 1 1 83 83 VAL CG1 C 13 21.498 . . 2 . . . . . . . . 5738 1 812 . 1 1 83 83 VAL HG11 H 1 0.618 . . 2 . . . . . . . . 5738 1 813 . 1 1 83 83 VAL HG12 H 1 0.618 . . 2 . . . . . . . . 5738 1 814 . 1 1 83 83 VAL HG13 H 1 0.618 . . 2 . . . . . . . . 5738 1 815 . 1 1 84 84 ARG N N 15 119.191 . . 1 . . . . . . . . 5738 1 816 . 1 1 84 84 ARG H H 1 8.034 . . 1 . . . . . . . . 5738 1 817 . 1 1 84 84 ARG CA C 13 59.570 . . 1 . . . . . . . . 5738 1 818 . 1 1 84 84 ARG HA H 1 3.835 . . 1 . . . . . . . . 5738 1 819 . 1 1 84 84 ARG CB C 13 30.173 . . 1 . . . . . . . . 5738 1 820 . 1 1 84 84 ARG HB2 H 1 1.820 . . 2 . . . . . . . . 5738 1 821 . 1 1 84 84 ARG CG C 13 27.652 . . 1 . . . . . . . . 5738 1 822 . 1 1 84 84 ARG HG3 H 1 1.783 . . 2 . . . . . . . . 5738 1 823 . 1 1 84 84 ARG HG2 H 1 1.567 . . 2 . . . . . . . . 5738 1 824 . 1 1 84 84 ARG CD C 13 43.925 . . 1 . . . . . . . . 5738 1 825 . 1 1 84 84 ARG HD2 H 1 3.036 . . 2 . . . . . . . . 5738 1 826 . 1 1 85 85 GLN N N 15 115.231 . . 1 . . . . . . . . 5738 1 827 . 1 1 85 85 GLN H H 1 7.279 . . 1 . . . . . . . . 5738 1 828 . 1 1 85 85 GLN CA C 13 56.554 . . 1 . . . . . . . . 5738 1 829 . 1 1 85 85 GLN HA H 1 4.153 . . 1 . . . . . . . . 5738 1 830 . 1 1 85 85 GLN CB C 13 28.237 . . 1 . . . . . . . . 5738 1 831 . 1 1 85 85 GLN HB3 H 1 2.277 . . 2 . . . . . . . . 5738 1 832 . 1 1 85 85 GLN HB2 H 1 2.064 . . 2 . . . . . . . . 5738 1 833 . 1 1 85 85 GLN CG C 13 35.294 . . 1 . . . . . . . . 5738 1 834 . 1 1 85 85 GLN HG3 H 1 2.501 . . 2 . . . . . . . . 5738 1 835 . 1 1 85 85 GLN HG2 H 1 2.343 . . 2 . . . . . . . . 5738 1 836 . 1 1 86 86 MET N N 15 118.692 . . 1 . . . . . . . . 5738 1 837 . 1 1 86 86 MET H H 1 7.926 . . 1 . . . . . . . . 5738 1 838 . 1 1 86 86 MET CA C 13 58.033 . . 1 . . . . . . . . 5738 1 839 . 1 1 86 86 MET HA H 1 4.280 . . 1 . . . . . . . . 5738 1 840 . 1 1 86 86 MET CB C 13 34.540 . . 1 . . . . . . . . 5738 1 841 . 1 1 86 86 MET HB3 H 1 2.406 . . 2 . . . . . . . . 5738 1 842 . 1 1 86 86 MET HB2 H 1 2.140 . . 2 . . . . . . . . 5738 1 843 . 1 1 86 86 MET CG C 13 32.645 . . 1 . . . . . . . . 5738 1 844 . 1 1 86 86 MET HG3 H 1 2.862 . . 2 . . . . . . . . 5738 1 845 . 1 1 86 86 MET HG2 H 1 2.652 . . 2 . . . . . . . . 5738 1 846 . 1 1 86 86 MET CE C 13 17.444 . . 1 . . . . . . . . 5738 1 847 . 1 1 86 86 MET HE1 H 1 2.232 . . 1 . . . . . . . . 5738 1 848 . 1 1 86 86 MET HE2 H 1 2.232 . . 1 . . . . . . . . 5738 1 849 . 1 1 86 86 MET HE3 H 1 2.232 . . 1 . . . . . . . . 5738 1 850 . 1 1 87 87 LYS N N 15 118.564 . . 1 . . . . . . . . 5738 1 851 . 1 1 87 87 LYS H H 1 7.809 . . 1 . . . . . . . . 5738 1 852 . 1 1 87 87 LYS CA C 13 57.469 . . 1 . . . . . . . . 5738 1 853 . 1 1 87 87 LYS HA H 1 4.147 . . 1 . . . . . . . . 5738 1 854 . 1 1 87 87 LYS CB C 13 33.279 . . 1 . . . . . . . . 5738 1 855 . 1 1 87 87 LYS HB3 H 1 1.729 . . 2 . . . . . . . . 5738 1 856 . 1 1 87 87 LYS HB2 H 1 1.577 . . 2 . . . . . . . . 5738 1 857 . 1 1 87 87 LYS CG C 13 25.342 . . 1 . . . . . . . . 5738 1 858 . 1 1 87 87 LYS HG3 H 1 1.244 . . 2 . . . . . . . . 5738 1 859 . 1 1 87 87 LYS HG2 H 1 1.143 . . 2 . . . . . . . . 5738 1 860 . 1 1 87 87 LYS CD C 13 29.259 . . 1 . . . . . . . . 5738 1 861 . 1 1 87 87 LYS HD2 H 1 1.339 . . 2 . . . . . . . . 5738 1 862 . 1 1 87 87 LYS CE C 13 41.695 . . 1 . . . . . . . . 5738 1 863 . 1 1 87 87 LYS HE3 H 1 2.534 . . 2 . . . . . . . . 5738 1 864 . 1 1 87 87 LYS HE2 H 1 2.459 . . 2 . . . . . . . . 5738 1 865 . 1 1 88 88 GLU N N 15 120.907 . . 1 . . . . . . . . 5738 1 866 . 1 1 88 88 GLU H H 1 7.947 . . 1 . . . . . . . . 5738 1 867 . 1 1 88 88 GLU CA C 13 57.194 . . 1 . . . . . . . . 5738 1 868 . 1 1 88 88 GLU HA H 1 4.215 . . 1 . . . . . . . . 5738 1 869 . 1 1 88 88 GLU CB C 13 30.175 . . 1 . . . . . . . . 5738 1 870 . 1 1 88 88 GLU HB3 H 1 2.076 . . 2 . . . . . . . . 5738 1 871 . 1 1 88 88 GLU HB2 H 1 2.004 . . 2 . . . . . . . . 5738 1 872 . 1 1 88 88 GLU CG C 13 36.262 . . 1 . . . . . . . . 5738 1 873 . 1 1 88 88 GLU HG3 H 1 2.320 . . 2 . . . . . . . . 5738 1 874 . 1 1 88 88 GLU HG2 H 1 2.275 . . 2 . . . . . . . . 5738 1 875 . 1 1 89 89 ASP N N 15 121.118 . . 1 . . . . . . . . 5738 1 876 . 1 1 89 89 ASP H H 1 8.116 . . 1 . . . . . . . . 5738 1 877 . 1 1 89 89 ASP CA C 13 54.420 . . 1 . . . . . . . . 5738 1 878 . 1 1 89 89 ASP HA H 1 4.638 . . 1 . . . . . . . . 5738 1 879 . 1 1 89 89 ASP CB C 13 41.319 . . 1 . . . . . . . . 5738 1 880 . 1 1 89 89 ASP HB3 H 1 2.766 . . 2 . . . . . . . . 5738 1 881 . 1 1 89 89 ASP HB2 H 1 2.599 . . 2 . . . . . . . . 5738 1 882 . 1 1 90 90 ALA N N 15 129.314 . . 1 . . . . . . . . 5738 1 883 . 1 1 90 90 ALA H H 1 7.650 . . 1 . . . . . . . . 5738 1 884 . 1 1 90 90 ALA CA C 13 54.035 . . 1 . . . . . . . . 5738 1 885 . 1 1 90 90 ALA HA H 1 4.105 . . 1 . . . . . . . . 5738 1 886 . 1 1 90 90 ALA CB C 13 20.297 . . 1 . . . . . . . . 5738 1 887 . 1 1 90 90 ALA HB1 H 1 1.362 . . 1 . . . . . . . . 5738 1 888 . 1 1 90 90 ALA HB2 H 1 1.362 . . 1 . . . . . . . . 5738 1 889 . 1 1 90 90 ALA HB3 H 1 1.362 . . 1 . . . . . . . . 5738 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5738 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5738 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ARG H H 1 8.279 . . 1 . . . . . . . . 5738 2 2 . 2 2 1 1 ARG HA H 1 4.280 . . 1 . . . . . . . . 5738 2 3 . 2 2 1 1 ARG HB3 H 1 1.760 . . 2 . . . . . . . . 5738 2 4 . 2 2 1 1 ARG HB2 H 1 1.824 . . 2 . . . . . . . . 5738 2 5 . 2 2 1 1 ARG HG2 H 1 1.654 . . 2 . . . . . . . . 5738 2 6 . 2 2 1 1 ARG HD2 H 1 3.216 . . 2 . . . . . . . . 5738 2 7 . 2 2 2 2 MET H H 1 8.456 . . 1 . . . . . . . . 5738 2 8 . 2 2 2 2 MET HA H 1 4.528 . . 1 . . . . . . . . 5738 2 9 . 2 2 2 2 MET HB3 H 1 2.115 . . 2 . . . . . . . . 5738 2 10 . 2 2 2 2 MET HB2 H 1 2.093 . . 2 . . . . . . . . 5738 2 11 . 2 2 2 2 MET HG3 H 1 2.625 . . 2 . . . . . . . . 5738 2 12 . 2 2 2 2 MET HG2 H 1 2.563 . . 2 . . . . . . . . 5738 2 13 . 2 2 2 2 MET HE1 H 1 2.030 . . 1 . . . . . . . . 5738 2 14 . 2 2 2 2 MET HE2 H 1 2.030 . . 1 . . . . . . . . 5738 2 15 . 2 2 2 2 MET HE3 H 1 2.030 . . 1 . . . . . . . . 5738 2 16 . 2 2 3 3 SER H H 1 8.312 . . 1 . . . . . . . . 5738 2 17 . 2 2 3 3 SER HA H 1 4.445 . . 1 . . . . . . . . 5738 2 18 . 2 2 3 3 SER HB3 H 1 3.927 . . 2 . . . . . . . . 5738 2 19 . 2 2 3 3 SER HB2 H 1 4.070 . . 2 . . . . . . . . 5738 2 20 . 2 2 4 4 ALA H H 1 8.608 . . 1 . . . . . . . . 5738 2 21 . 2 2 4 4 ALA HA H 1 4.210 . . 1 . . . . . . . . 5738 2 22 . 2 2 4 4 ALA HB1 H 1 1.457 . . 1 . . . . . . . . 5738 2 23 . 2 2 4 4 ALA HB2 H 1 1.457 . . 1 . . . . . . . . 5738 2 24 . 2 2 4 4 ALA HB3 H 1 1.457 . . 1 . . . . . . . . 5738 2 25 . 2 2 5 5 ASP H H 1 8.297 . . 1 . . . . . . . . 5738 2 26 . 2 2 5 5 ASP HA H 1 4.402 . . 1 . . . . . . . . 5738 2 27 . 2 2 5 5 ASP HB2 H 1 2.661 . . 2 . . . . . . . . 5738 2 28 . 2 2 6 6 ALA H H 1 7.928 . . 1 . . . . . . . . 5738 2 29 . 2 2 6 6 ALA HA H 1 4.125 . . 1 . . . . . . . . 5738 2 30 . 2 2 6 6 ALA HB1 H 1 1.493 . . 1 . . . . . . . . 5738 2 31 . 2 2 6 6 ALA HB2 H 1 1.493 . . 1 . . . . . . . . 5738 2 32 . 2 2 6 6 ALA HB3 H 1 1.493 . . 1 . . . . . . . . 5738 2 33 . 2 2 7 7 MET H H 1 8.187 . . 1 . . . . . . . . 5738 2 34 . 2 2 7 7 MET HA H 1 4.255 . . 1 . . . . . . . . 5738 2 35 . 2 2 7 7 MET HB2 H 1 2.562 . . 2 . . . . . . . . 5738 2 36 . 2 2 7 7 MET HG2 H 1 2.678 . . 2 . . . . . . . . 5738 2 37 . 2 2 7 7 MET HE1 H 1 2.153 . . 1 . . . . . . . . 5738 2 38 . 2 2 7 7 MET HE2 H 1 2.153 . . 1 . . . . . . . . 5738 2 39 . 2 2 7 7 MET HE3 H 1 2.153 . . 1 . . . . . . . . 5738 2 40 . 2 2 8 8 LEU H H 1 8.011 . . 1 . . . . . . . . 5738 2 41 . 2 2 8 8 LEU HA H 1 4.147 . . 1 . . . . . . . . 5738 2 42 . 2 2 8 8 LEU HB3 H 1 1.734 . . 2 . . . . . . . . 5738 2 43 . 2 2 8 8 LEU HB2 H 1 1.640 . . 2 . . . . . . . . 5738 2 44 . 2 2 8 8 LEU HG H 1 1.417 . . 1 . . . . . . . . 5738 2 45 . 2 2 8 8 LEU HD11 H 1 0.929 . . 2 . . . . . . . . 5738 2 46 . 2 2 8 8 LEU HD12 H 1 0.929 . . 2 . . . . . . . . 5738 2 47 . 2 2 8 8 LEU HD13 H 1 0.929 . . 2 . . . . . . . . 5738 2 48 . 2 2 8 8 LEU HD21 H 1 0.873 . . 2 . . . . . . . . 5738 2 49 . 2 2 8 8 LEU HD22 H 1 0.873 . . 2 . . . . . . . . 5738 2 50 . 2 2 8 8 LEU HD23 H 1 0.873 . . 2 . . . . . . . . 5738 2 51 . 2 2 9 9 ARG H H 1 7.985 . . 1 . . . . . . . . 5738 2 52 . 2 2 9 9 ARG HA H 1 4.040 . . 1 . . . . . . . . 5738 2 53 . 2 2 9 9 ARG HB3 H 1 1.675 . . 2 . . . . . . . . 5738 2 54 . 2 2 9 9 ARG HB2 H 1 1.842 . . 2 . . . . . . . . 5738 2 55 . 2 2 9 9 ARG HG3 H 1 1.415 . . 2 . . . . . . . . 5738 2 56 . 2 2 9 9 ARG HG2 H 1 1.534 . . 2 . . . . . . . . 5738 2 57 . 2 2 9 9 ARG HD2 H 1 2.984 . . 2 . . . . . . . . 5738 2 58 . 2 2 10 10 ALA H H 1 7.870 . . 1 . . . . . . . . 5738 2 59 . 2 2 10 10 ALA HA H 1 4.197 . . 1 . . . . . . . . 5738 2 60 . 2 2 10 10 ALA HB1 H 1 1.452 . . 1 . . . . . . . . 5738 2 61 . 2 2 10 10 ALA HB2 H 1 1.452 . . 1 . . . . . . . . 5738 2 62 . 2 2 10 10 ALA HB3 H 1 1.452 . . 1 . . . . . . . . 5738 2 63 . 2 2 11 11 LEU H H 1 7.918 . . 1 . . . . . . . . 5738 2 64 . 2 2 11 11 LEU HA H 1 4.237 . . 1 . . . . . . . . 5738 2 65 . 2 2 11 11 LEU HB3 H 1 1.761 . . 2 . . . . . . . . 5738 2 66 . 2 2 11 11 LEU HB2 H 1 1.779 . . 2 . . . . . . . . 5738 2 67 . 2 2 11 11 LEU HG H 1 1.631 . . 1 . . . . . . . . 5738 2 68 . 2 2 11 11 LEU HD11 H 1 0.906 . . 2 . . . . . . . . 5738 2 69 . 2 2 11 11 LEU HD12 H 1 0.906 . . 2 . . . . . . . . 5738 2 70 . 2 2 11 11 LEU HD13 H 1 0.906 . . 2 . . . . . . . . 5738 2 71 . 2 2 11 11 LEU HD21 H 1 0.858 . . 2 . . . . . . . . 5738 2 72 . 2 2 11 11 LEU HD22 H 1 0.858 . . 2 . . . . . . . . 5738 2 73 . 2 2 11 11 LEU HD23 H 1 0.858 . . 2 . . . . . . . . 5738 2 74 . 2 2 12 12 LEU H H 1 8.068 . . 1 . . . . . . . . 5738 2 75 . 2 2 12 12 LEU HA H 1 4.286 . . 1 . . . . . . . . 5738 2 76 . 2 2 12 12 LEU HB3 H 1 1.748 . . 2 . . . . . . . . 5738 2 77 . 2 2 12 12 LEU HB2 H 1 1.775 . . 2 . . . . . . . . 5738 2 78 . 2 2 12 12 LEU HG H 1 1.573 . . 1 . . . . . . . . 5738 2 79 . 2 2 12 12 LEU HD11 H 1 0.901 . . 2 . . . . . . . . 5738 2 80 . 2 2 12 12 LEU HD12 H 1 0.901 . . 2 . . . . . . . . 5738 2 81 . 2 2 12 12 LEU HD13 H 1 0.901 . . 2 . . . . . . . . 5738 2 82 . 2 2 12 12 LEU HD21 H 1 0.859 . . 2 . . . . . . . . 5738 2 83 . 2 2 12 12 LEU HD22 H 1 0.859 . . 2 . . . . . . . . 5738 2 84 . 2 2 12 12 LEU HD23 H 1 0.859 . . 2 . . . . . . . . 5738 2 85 . 2 2 13 13 GLY HA3 H 1 3.929 . . 2 . . . . . . . . 5738 2 86 . 2 2 13 13 GLY HA2 H 1 4.067 . . 2 . . . . . . . . 5738 2 87 . 2 2 14 14 SER H H 1 8.120 . . 1 . . . . . . . . 5738 2 88 . 2 2 14 14 SER HA H 1 4.417 . . 1 . . . . . . . . 5738 2 89 . 2 2 14 14 SER HB3 H 1 3.924 . . 2 . . . . . . . . 5738 2 90 . 2 2 14 14 SER HB2 H 1 3.892 . . 2 . . . . . . . . 5738 2 stop_ save_