data_16391 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16391 _Entry.Title ; 13C and 15N Chemical Shift Assignments for human alphaB-crystallin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-01 _Entry.Accession_date 2009-07-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Stefan Jehle . . . 16391 2 Barth Rossum . V. . 16391 3 Stefan Markovic . . . 16391 4 Ponni Rajagopal . . . 16391 5 Rachel Klevit . E. . 16391 6 Hartmut Oschkinat . . . 16391 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Washington, Seattle, USA' . 16391 . . 'Freie Universitaet Berlin, Berlin, Germany' . 16391 1 . 'Leibniz-Institut fuer Molekulare Pharmakologie, Berlin, Germany' . 16391 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16391 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 545 16391 '15N chemical shifts' 128 16391 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 2 . . 2009-08-28 2009-07-01 update BMRB 'complete entry citation' 16391 1 . . 2009-08-06 2009-07-01 original author 'original release' 16391 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 16391 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19609683 _Citation.Full_citation . _Citation.Title ; Assigning large proteins in the solid state: a MAS NMR resonance assignment strategy using selectively and extensively 13C-labelled proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 245 _Citation.Page_last 260 _Citation.Year 2009 _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 Victoria Higman . A. . 16391 1 2 Jeremy Flinders . . . 16391 1 3 Matthias Hiller . . . 16391 1 4 Stefan Jehle . . . 16391 1 5 Stefan Markovic . . . 16391 1 6 Sebastian Fiedler . . . 16391 1 7 Barth Rossum . V. . 16391 1 8 Hartmut Oschkinat . . . 16391 1 stop_ save_ save_Citation_2 _Citation.Sf_category citations _Citation.Sf_framecode Citation_2 _Citation.Entry_ID 16391 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jmb.2008.10.097 _Citation.PubMed_ID 19041879 _Citation.Full_citation . _Citation.Title ; alphaB-Crystallin: A Hybrid Solid-State/Solution-State NMR Investigation Reveals Structural Aspects of the Heterogeneous Oligomer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 385 _Citation.Journal_issue 5 _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 1481 _Citation.Page_last 1497 _Citation.Year 2009 _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 Stefan Jehle . . . 16391 2 2 Barth Rossum . V. . 16391 2 3 Joseph Stout . R. . 16391 2 4 Satoshi Noguchi . M. . 16391 2 5 Katja Falber . . . 16391 2 6 Kristina Rehbein . . . 16391 2 7 Hartmut Oschkinat . . . 16391 2 8 Rachel Klevit . E. . 16391 2 9 Ponni Rajagopal . . . 16391 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16391 _Assembly.ID 1 _Assembly.Name 'alphaB-crystallin oligomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 580000 _Assembly.Enzyme_commission_number . _Assembly.Details 'alphaB-crystallin was studied as heterogeneous homo oligomer (~580 kDa).' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 alphaB-crystallin 1 $alphaB-crystallin A . yes native yes no . . . 16391 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alphaB-crystallin _Entity.Sf_category entity _Entity.Sf_framecode alphaB-crystallin _Entity.Entry_ID 16391 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alphaB-crystallin _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 ; MDIAIHHPWIRRPFFPFHSP SRLFDQFFGEHLLESDLFPT STSLSPFYLRPPSFLRAPSW FDTGLSEMRLEKDRFSVNLD VKHFSPEELKVKVLGDVIEV HGKHEERQDEHGFISREFHR KYRIPADVDPLTITSSLSSD GVLTVNGPRKQVSGPERTIP ITREEKPAVTAAPKK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 175 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20159 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'alphaB-crystallin was studied as heterogeneous homo oligomer (~580 kDa).' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-18 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 25527 . HSPB5-ACD . . . . . 50.86 89 98.88 100.00 9.77e-54 . . . . 16391 1 2 no BMRB 26640 . aB . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 3 no PDB 2KLR . "Solid-State Nmr Structure Of The Alpha-Crystallin Domain In Alphab- Crystallin Oligomers" . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 4 no PDB 2N0K . "Chemical Shift Assignments And Structure Of The Alpha-crystallin Domain From Human, Hspb5" . . . . . 50.86 89 98.88 100.00 9.77e-54 . . . . 16391 1 5 no PDB 2WJ7 . "Human Alphab Crystallin" . . . . . 53.71 94 97.87 97.87 8.18e-57 . . . . 16391 1 6 no PDB 2YGD . "Molecular Architectures Of The 24meric Eye Lens Chaperone Alphab-crystallin Elucidated By A Triple Hybrid Approach" . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 7 no PDB 3L1G . "Human Alphab Crystallin" . . . . . 54.29 96 100.00 100.00 4.42e-59 . . . . 16391 1 8 no DBJ BAD51947 . "crystallin, alpha B [Macaca fascicularis]" . . . . . 100.00 175 99.43 100.00 6.77e-121 . . . . 16391 1 9 no DBJ BAE27257 . "unnamed protein product [Mus musculus]" . . . . . 100.00 175 97.71 98.29 1.75e-118 . . . . 16391 1 10 no DBJ BAE40798 . "unnamed protein product [Mus musculus]" . . . . . 100.00 175 97.71 98.29 1.75e-118 . . . . 16391 1 11 no DBJ BAE87237 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 175 99.43 100.00 6.77e-121 . . . . 16391 1 12 no DBJ BAG36739 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 13 no EMBL CAA42910 . "alpha B-crystallin [Rattus rattus]" . . . . . 100.00 175 97.14 98.29 2.17e-118 . . . . 16391 1 14 no EMBL CAA42911 . "alpha B-crystallin [Rattus rattus]" . . . . . 99.43 174 97.13 98.28 2.32e-117 . . . . 16391 1 15 no EMBL CAA64669 . "alpha-B-crystallin [Oryctolagus cuniculus]" . . . . . 100.00 175 98.29 98.29 8.12e-119 . . . . 16391 1 16 no EMBL CAC33095 . "alphaB-crystallin [Nannospalax ehrenbergi]" . . . . . 97.14 170 97.06 97.65 3.50e-114 . . . . 16391 1 17 no EMBL CAF02108 . "alphaB-crystallin [Elephas maximus]" . . . . . 96.00 168 97.02 98.21 3.08e-112 . . . . 16391 1 18 no GB AAA03655 . "alpha B-crystallin [Rattus norvegicus]" . . . . . 100.00 175 97.14 98.29 2.17e-118 . . . . 16391 1 19 no GB AAA37472 . "alpha-B crystallin [Mus musculus]" . . . . . 100.00 175 97.71 98.29 1.75e-118 . . . . 16391 1 20 no GB AAA40977 . "alpha-crystallin B chain [Rattus norvegicus]" . . . . . 100.00 175 97.14 98.29 2.17e-118 . . . . 16391 1 21 no GB AAA52104 . "alpha-B2-crystallin [Homo sapiens]" . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 22 no GB AAA67045 . "alpha(B)-2-crystallin [Mus musculus domesticus]" . . . . . 100.00 175 97.71 98.29 1.75e-118 . . . . 16391 1 23 no PIR I53319 . "alpha B-crystallin - rat" . . . . . 100.00 175 97.14 98.29 2.17e-118 . . . . 16391 1 24 no PRF 2015215A . "alpha-B crystallin" . . . . . 100.00 175 97.14 98.29 2.17e-118 . . . . 16391 1 25 no REF NP_001012475 . "alpha-crystallin B chain [Ovis aries]" . . . . . 100.00 175 97.14 98.29 6.20e-118 . . . . 16391 1 26 no REF NP_001075876 . "alpha-crystallin B chain [Oryctolagus cuniculus]" . . . . . 100.00 175 98.29 98.29 8.12e-119 . . . . 16391 1 27 no REF NP_001125917 . "alpha-crystallin B chain [Pongo abelii]" . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 28 no REF NP_001247830 . "alpha-crystallin B chain [Macaca mulatta]" . . . . . 100.00 175 99.43 100.00 6.77e-121 . . . . 16391 1 29 no REF NP_001271991 . "alpha-crystallin B chain [Macaca fascicularis]" . . . . . 100.00 175 99.43 100.00 6.77e-121 . . . . 16391 1 30 no SP P02510 . "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin" . . . . . 100.00 175 97.71 97.71 1.67e-118 . . . . 16391 1 31 no SP P02511 . "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin; AltName: Full=Heat shock protein beta-5; Short=HspB5" . . . . . 100.00 175 100.00 100.00 3.92e-121 . . . . 16391 1 32 no SP P23927 . "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin; AltName: Full=P23" . . . . . 100.00 175 97.71 98.29 1.75e-118 . . . . 16391 1 33 no SP P23928 . "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin" . . . . . 100.00 175 97.14 98.29 2.17e-118 . . . . 16391 1 34 no SP P41316 . "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin" . . . . . 100.00 175 98.29 98.29 8.12e-119 . . . . 16391 1 35 no TPG DAA22360 . "TPA: alpha-crystallin B chain [Bos taurus]" . . . . . 100.00 175 97.71 97.71 1.67e-118 . . . . 16391 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16391 1 2 . ASP . 16391 1 3 . ILE . 16391 1 4 . ALA . 16391 1 5 . ILE . 16391 1 6 . HIS . 16391 1 7 . HIS . 16391 1 8 . PRO . 16391 1 9 . TRP . 16391 1 10 . ILE . 16391 1 11 . ARG . 16391 1 12 . ARG . 16391 1 13 . PRO . 16391 1 14 . PHE . 16391 1 15 . PHE . 16391 1 16 . PRO . 16391 1 17 . PHE . 16391 1 18 . HIS . 16391 1 19 . SER . 16391 1 20 . PRO . 16391 1 21 . SER . 16391 1 22 . ARG . 16391 1 23 . LEU . 16391 1 24 . PHE . 16391 1 25 . ASP . 16391 1 26 . GLN . 16391 1 27 . PHE . 16391 1 28 . PHE . 16391 1 29 . GLY . 16391 1 30 . GLU . 16391 1 31 . HIS . 16391 1 32 . LEU . 16391 1 33 . LEU . 16391 1 34 . GLU . 16391 1 35 . SER . 16391 1 36 . ASP . 16391 1 37 . LEU . 16391 1 38 . PHE . 16391 1 39 . PRO . 16391 1 40 . THR . 16391 1 41 . SER . 16391 1 42 . THR . 16391 1 43 . SER . 16391 1 44 . LEU . 16391 1 45 . SER . 16391 1 46 . PRO . 16391 1 47 . PHE . 16391 1 48 . TYR . 16391 1 49 . LEU . 16391 1 50 . ARG . 16391 1 51 . PRO . 16391 1 52 . PRO . 16391 1 53 . SER . 16391 1 54 . PHE . 16391 1 55 . LEU . 16391 1 56 . ARG . 16391 1 57 . ALA . 16391 1 58 . PRO . 16391 1 59 . SER . 16391 1 60 . TRP . 16391 1 61 . PHE . 16391 1 62 . ASP . 16391 1 63 . THR . 16391 1 64 . GLY . 16391 1 65 . LEU . 16391 1 66 . SER . 16391 1 67 . GLU . 16391 1 68 . MET . 16391 1 69 . ARG . 16391 1 70 . LEU . 16391 1 71 . GLU . 16391 1 72 . LYS . 16391 1 73 . ASP . 16391 1 74 . ARG . 16391 1 75 . PHE . 16391 1 76 . SER . 16391 1 77 . VAL . 16391 1 78 . ASN . 16391 1 79 . LEU . 16391 1 80 . ASP . 16391 1 81 . VAL . 16391 1 82 . LYS . 16391 1 83 . HIS . 16391 1 84 . PHE . 16391 1 85 . SER . 16391 1 86 . PRO . 16391 1 87 . GLU . 16391 1 88 . GLU . 16391 1 89 . LEU . 16391 1 90 . LYS . 16391 1 91 . VAL . 16391 1 92 . LYS . 16391 1 93 . VAL . 16391 1 94 . LEU . 16391 1 95 . GLY . 16391 1 96 . ASP . 16391 1 97 . VAL . 16391 1 98 . ILE . 16391 1 99 . GLU . 16391 1 100 . VAL . 16391 1 101 . HIS . 16391 1 102 . GLY . 16391 1 103 . LYS . 16391 1 104 . HIS . 16391 1 105 . GLU . 16391 1 106 . GLU . 16391 1 107 . ARG . 16391 1 108 . GLN . 16391 1 109 . ASP . 16391 1 110 . GLU . 16391 1 111 . HIS . 16391 1 112 . GLY . 16391 1 113 . PHE . 16391 1 114 . ILE . 16391 1 115 . SER . 16391 1 116 . ARG . 16391 1 117 . GLU . 16391 1 118 . PHE . 16391 1 119 . HIS . 16391 1 120 . ARG . 16391 1 121 . LYS . 16391 1 122 . TYR . 16391 1 123 . ARG . 16391 1 124 . ILE . 16391 1 125 . PRO . 16391 1 126 . ALA . 16391 1 127 . ASP . 16391 1 128 . VAL . 16391 1 129 . ASP . 16391 1 130 . PRO . 16391 1 131 . LEU . 16391 1 132 . THR . 16391 1 133 . ILE . 16391 1 134 . THR . 16391 1 135 . SER . 16391 1 136 . SER . 16391 1 137 . LEU . 16391 1 138 . SER . 16391 1 139 . SER . 16391 1 140 . ASP . 16391 1 141 . GLY . 16391 1 142 . VAL . 16391 1 143 . LEU . 16391 1 144 . THR . 16391 1 145 . VAL . 16391 1 146 . ASN . 16391 1 147 . GLY . 16391 1 148 . PRO . 16391 1 149 . ARG . 16391 1 150 . LYS . 16391 1 151 . GLN . 16391 1 152 . VAL . 16391 1 153 . SER . 16391 1 154 . GLY . 16391 1 155 . PRO . 16391 1 156 . GLU . 16391 1 157 . ARG . 16391 1 158 . THR . 16391 1 159 . ILE . 16391 1 160 . PRO . 16391 1 161 . ILE . 16391 1 162 . THR . 16391 1 163 . ARG . 16391 1 164 . GLU . 16391 1 165 . GLU . 16391 1 166 . LYS . 16391 1 167 . PRO . 16391 1 168 . ALA . 16391 1 169 . VAL . 16391 1 170 . THR . 16391 1 171 . ALA . 16391 1 172 . ALA . 16391 1 173 . PRO . 16391 1 174 . LYS . 16391 1 175 . LYS . 16391 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16391 1 . ASP 2 2 16391 1 . ILE 3 3 16391 1 . ALA 4 4 16391 1 . ILE 5 5 16391 1 . HIS 6 6 16391 1 . HIS 7 7 16391 1 . PRO 8 8 16391 1 . TRP 9 9 16391 1 . ILE 10 10 16391 1 . ARG 11 11 16391 1 . ARG 12 12 16391 1 . PRO 13 13 16391 1 . PHE 14 14 16391 1 . PHE 15 15 16391 1 . PRO 16 16 16391 1 . PHE 17 17 16391 1 . HIS 18 18 16391 1 . SER 19 19 16391 1 . PRO 20 20 16391 1 . SER 21 21 16391 1 . ARG 22 22 16391 1 . LEU 23 23 16391 1 . PHE 24 24 16391 1 . ASP 25 25 16391 1 . GLN 26 26 16391 1 . PHE 27 27 16391 1 . PHE 28 28 16391 1 . GLY 29 29 16391 1 . GLU 30 30 16391 1 . HIS 31 31 16391 1 . LEU 32 32 16391 1 . LEU 33 33 16391 1 . GLU 34 34 16391 1 . SER 35 35 16391 1 . ASP 36 36 16391 1 . LEU 37 37 16391 1 . PHE 38 38 16391 1 . PRO 39 39 16391 1 . THR 40 40 16391 1 . SER 41 41 16391 1 . THR 42 42 16391 1 . SER 43 43 16391 1 . LEU 44 44 16391 1 . SER 45 45 16391 1 . PRO 46 46 16391 1 . PHE 47 47 16391 1 . TYR 48 48 16391 1 . LEU 49 49 16391 1 . ARG 50 50 16391 1 . PRO 51 51 16391 1 . PRO 52 52 16391 1 . SER 53 53 16391 1 . PHE 54 54 16391 1 . LEU 55 55 16391 1 . ARG 56 56 16391 1 . ALA 57 57 16391 1 . PRO 58 58 16391 1 . SER 59 59 16391 1 . TRP 60 60 16391 1 . PHE 61 61 16391 1 . ASP 62 62 16391 1 . THR 63 63 16391 1 . GLY 64 64 16391 1 . LEU 65 65 16391 1 . SER 66 66 16391 1 . GLU 67 67 16391 1 . MET 68 68 16391 1 . ARG 69 69 16391 1 . LEU 70 70 16391 1 . GLU 71 71 16391 1 . LYS 72 72 16391 1 . ASP 73 73 16391 1 . ARG 74 74 16391 1 . PHE 75 75 16391 1 . SER 76 76 16391 1 . VAL 77 77 16391 1 . ASN 78 78 16391 1 . LEU 79 79 16391 1 . ASP 80 80 16391 1 . VAL 81 81 16391 1 . LYS 82 82 16391 1 . HIS 83 83 16391 1 . PHE 84 84 16391 1 . SER 85 85 16391 1 . PRO 86 86 16391 1 . GLU 87 87 16391 1 . GLU 88 88 16391 1 . LEU 89 89 16391 1 . LYS 90 90 16391 1 . VAL 91 91 16391 1 . LYS 92 92 16391 1 . VAL 93 93 16391 1 . LEU 94 94 16391 1 . GLY 95 95 16391 1 . ASP 96 96 16391 1 . VAL 97 97 16391 1 . ILE 98 98 16391 1 . GLU 99 99 16391 1 . VAL 100 100 16391 1 . HIS 101 101 16391 1 . GLY 102 102 16391 1 . LYS 103 103 16391 1 . HIS 104 104 16391 1 . GLU 105 105 16391 1 . GLU 106 106 16391 1 . ARG 107 107 16391 1 . GLN 108 108 16391 1 . ASP 109 109 16391 1 . GLU 110 110 16391 1 . HIS 111 111 16391 1 . GLY 112 112 16391 1 . PHE 113 113 16391 1 . ILE 114 114 16391 1 . SER 115 115 16391 1 . ARG 116 116 16391 1 . GLU 117 117 16391 1 . PHE 118 118 16391 1 . HIS 119 119 16391 1 . ARG 120 120 16391 1 . LYS 121 121 16391 1 . TYR 122 122 16391 1 . ARG 123 123 16391 1 . ILE 124 124 16391 1 . PRO 125 125 16391 1 . ALA 126 126 16391 1 . ASP 127 127 16391 1 . VAL 128 128 16391 1 . ASP 129 129 16391 1 . PRO 130 130 16391 1 . LEU 131 131 16391 1 . THR 132 132 16391 1 . ILE 133 133 16391 1 . THR 134 134 16391 1 . SER 135 135 16391 1 . SER 136 136 16391 1 . LEU 137 137 16391 1 . SER 138 138 16391 1 . SER 139 139 16391 1 . ASP 140 140 16391 1 . GLY 141 141 16391 1 . VAL 142 142 16391 1 . LEU 143 143 16391 1 . THR 144 144 16391 1 . VAL 145 145 16391 1 . ASN 146 146 16391 1 . GLY 147 147 16391 1 . PRO 148 148 16391 1 . ARG 149 149 16391 1 . LYS 150 150 16391 1 . GLN 151 151 16391 1 . VAL 152 152 16391 1 . SER 153 153 16391 1 . GLY 154 154 16391 1 . PRO 155 155 16391 1 . GLU 156 156 16391 1 . ARG 157 157 16391 1 . THR 158 158 16391 1 . ILE 159 159 16391 1 . PRO 160 160 16391 1 . ILE 161 161 16391 1 . THR 162 162 16391 1 . ARG 163 163 16391 1 . GLU 164 164 16391 1 . GLU 165 165 16391 1 . LYS 166 166 16391 1 . PRO 167 167 16391 1 . ALA 168 168 16391 1 . VAL 169 169 16391 1 . THR 170 170 16391 1 . ALA 171 171 16391 1 . ALA 172 172 16391 1 . PRO 173 173 16391 1 . LYS 174 174 16391 1 . LYS 175 175 16391 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16391 _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 $alphaB-crystallin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16391 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 16391 _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 $alphaB-crystallin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET16b . . . . . . 16391 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16391 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '100% H2O' _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 alphaB-crystallin '[U-100% 13C; U-100% 15N]' . . 1 $alphaB-crystallin . . 20 . . mg . . . . 16391 1 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16391 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16391 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '100% H2O' _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 alphaB-crystallin '[1,3-13C]-glycerol; U-100% 15N]' . . 1 $alphaB-crystallin . . 18 . . mg . . . . 16391 2 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16391 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16391 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '100% H2O' _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 alphaB-crystallin '[2-13C]-glycerol ; U-100% 15N' . . 1 $alphaB-crystallin . . 17 . . mg . . . . 16391 3 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16391 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16391 _Sample.ID 4 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '100% H2O' _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 alphaB-crystallin 'PFMW [U-100% 13C; U-100% 15N]' . . 1 $alphaB-crystallin . . 18 . . mg . . . . 16391 4 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16391 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16391 _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 7.6 . pH 16391 1 temperature 270 . K 16391 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16391 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16391 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16391 1 processing 16391 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16391 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16391 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16391 2 'data analysis' 16391 2 'peak picking' 16391 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16391 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16391 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16391 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16391 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16391 _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 spectrometer_1 Bruker Avance . 400 . . . 16391 1 2 spectrometer_2 Bruker Avance . 600 . . . 16391 1 3 spectrometer_3 Bruker Avance . 700 . . . 16391 1 4 spectrometer_4 Bruker Avance . 900 . . . 16391 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 16391 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C PDSD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16391 1 2 '2D 13C-13C PDSD' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 3 '2D 13C-13C PDSD' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 4 '2D 13C-13C PDSD' no . . . . . . . . . . 4 $sample_4 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 5 '3D 15N-13C-13C NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 6 '3D 15N-13C-13C NCOCX' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 7 '3D 15N-13C-13C NCOCX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 8 '3D 15N-13C-13C NCOCX' no . . . . . . . . . . 4 $sample_4 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 9 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 10 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 11 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 12 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 4 $sample_4 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16391 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16391 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methylene carbon' . . . . ppm 38.56 external direct 1.00000 . . . . . . . . . 16391 1 N 15 adamantane 'methylene carbon' . . . . ppm 38.56 external indirect 0.40298 . . . . . . . . . 16391 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16391 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The N-terminal residues 9-69 show two or more NMR resonances for 15N and 13C. The residues S76, V77 and N78 have one signal set for 13C, but two distinct NMR resonances for 15N. For the BMRB entry the most prominent NMR resonance pattern were selected for residues in this segment. ; _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 '2D 13C-13C PDSD' . . . 16391 1 2 '2D 13C-13C PDSD' . . . 16391 1 3 '2D 13C-13C PDSD' . . . 16391 1 4 '2D 13C-13C PDSD' . . . 16391 1 5 '3D 15N-13C-13C NCOCX' . . . 16391 1 6 '3D 15N-13C-13C NCOCX' . . . 16391 1 7 '3D 15N-13C-13C NCOCX' . . . 16391 1 8 '3D 15N-13C-13C NCOCX' . . . 16391 1 9 '3D 15N-13C-13C NCACX' . . . 16391 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 9 9 TRP CA C 13 58.798 0.000 . 1 . . . . 9 Trp CA . 16391 1 2 . 1 1 9 9 TRP CG C 13 116.526 0.000 . 1 . . . . 9 Trp CG . 16391 1 3 . 1 1 10 10 ILE CD1 C 13 12.065 0.000 . 1 . . . . 10 Ile CD1 . 16391 1 4 . 1 1 10 10 ILE CG2 C 13 18.597 0.000 . 1 . . . . 10 Ile CG2 . 16391 1 5 . 1 1 13 13 PRO C C 13 177.772 0.236 . 1 . . . . 13 Pro C . 16391 1 6 . 1 1 13 13 PRO CA C 13 65.055 0.065 . 1 . . . . 13 Pro CA . 16391 1 7 . 1 1 13 13 PRO CG C 13 27.633 0.073 . 1 . . . . 13 Pro CG . 16391 1 8 . 1 1 13 13 PRO N N 15 141.006 0.486 . 1 . . . . 13 Pro N . 16391 1 9 . 1 1 14 14 PHE C C 13 175.463 0.196 . 1 . . . . 14 Phe C . 16391 1 10 . 1 1 14 14 PHE CA C 13 55.730 0.136 . 1 . . . . 14 Phe CA . 16391 1 11 . 1 1 14 14 PHE CB C 13 41.532 0.267 . 1 . . . . 14 Phe CB . 16391 1 12 . 1 1 14 14 PHE N N 15 114.585 0.194 . 1 . . . . 14 Phe N . 16391 1 13 . 1 1 15 15 PHE CA C 13 55.411 0.060 . 1 . . . . 15 Phe CA . 16391 1 14 . 1 1 15 15 PHE CB C 13 38.257 0.072 . 1 . . . . 15 Phe CB . 16391 1 15 . 1 1 15 15 PHE CD1 C 13 132.500 0.000 . 3 . . . . 15 Phe CD1 . 16391 1 16 . 1 1 15 15 PHE CD2 C 13 132.500 0.000 . 3 . . . . 15 Phe CD2 . 16391 1 17 . 1 1 15 15 PHE N N 15 120.731 0.336 . 1 . . . . 15 Phe N . 16391 1 18 . 1 1 16 16 PRO C C 13 178.484 0.484 . 1 . . . . 16 Pro C . 16391 1 19 . 1 1 16 16 PRO CA C 13 66.252 0.180 . 1 . . . . 16 Pro CA . 16391 1 20 . 1 1 16 16 PRO CB C 13 31.860 0.079 . 1 . . . . 16 Pro CB . 16391 1 21 . 1 1 16 16 PRO CD C 13 50.066 0.078 . 1 . . . . 16 Pro CD . 16391 1 22 . 1 1 16 16 PRO N N 15 136.409 0.196 . 1 . . . . 16 Pro N . 16391 1 23 . 1 1 17 17 PHE CA C 13 58.332 0.215 . 1 . . . . 17 Phe CA . 16391 1 24 . 1 1 17 17 PHE CB C 13 39.333 0.096 . 1 . . . . 17 Phe CB . 16391 1 25 . 1 1 17 17 PHE CD1 C 13 130.935 0.000 . 3 . . . . 17 Phe CD1 . 16391 1 26 . 1 1 17 17 PHE CD2 C 13 130.935 0.000 . 3 . . . . 17 Phe CD2 . 16391 1 27 . 1 1 17 17 PHE N N 15 111.147 0.305 . 1 . . . . 17 Phe N . 16391 1 28 . 1 1 18 18 HIS CA C 13 54.840 0.118 . 1 . . . . 18 His CA . 16391 1 29 . 1 1 18 18 HIS CB C 13 32.823 0.000 . 1 . . . . 18 His CB . 16391 1 30 . 1 1 18 18 HIS CG C 13 134.312 0.000 . 1 . . . . 18 His CG . 16391 1 31 . 1 1 18 18 HIS N N 15 118.868 0.217 . 1 . . . . 18 His N . 16391 1 32 . 1 1 19 19 SER CA C 13 56.539 0.000 . 1 . . . . 19 Ser CA . 16391 1 33 . 1 1 23 23 LEU C C 13 175.535 0.026 . 1 . . . . 23 Leu C . 16391 1 34 . 1 1 23 23 LEU CB C 13 42.430 0.031 . 1 . . . . 23 Leu CB . 16391 1 35 . 1 1 24 24 PHE C C 13 175.191 0.000 . 1 . . . . 24 Phe C . 16391 1 36 . 1 1 24 24 PHE CA C 13 57.722 0.245 . 1 . . . . 24 Phe CA . 16391 1 37 . 1 1 24 24 PHE CB C 13 42.128 0.125 . 1 . . . . 24 Phe CB . 16391 1 38 . 1 1 24 24 PHE N N 15 118.705 0.163 . 1 . . . . 24 Phe N . 16391 1 39 . 1 1 25 25 ASP CA C 13 56.179 0.043 . 1 . . . . 25 Asp CA . 16391 1 40 . 1 1 25 25 ASP CB C 13 36.387 0.000 . 1 . . . . 25 Asp CB . 16391 1 41 . 1 1 25 25 ASP CG C 13 180.608 0.000 . 1 . . . . 25 Asp CG . 16391 1 42 . 1 1 25 25 ASP N N 15 122.130 0.076 . 1 . . . . 25 Asp N . 16391 1 43 . 1 1 26 26 GLN C C 13 176.232 0.051 . 1 . . . . 26 Gln C . 16391 1 44 . 1 1 26 26 GLN CB C 13 31.402 0.029 . 1 . . . . 26 Gln CB . 16391 1 45 . 1 1 26 26 GLN CD C 13 180.055 0.000 . 1 . . . . 26 Gln CD . 16391 1 46 . 1 1 26 26 GLN CG C 13 36.945 0.000 . 1 . . . . 26 Gln CG . 16391 1 47 . 1 1 27 27 PHE C C 13 177.230 0.130 . 1 . . . . 27 Phe C . 16391 1 48 . 1 1 27 27 PHE CA C 13 57.065 0.160 . 1 . . . . 27 Phe CA . 16391 1 49 . 1 1 27 27 PHE CB C 13 41.620 0.070 . 1 . . . . 27 Phe CB . 16391 1 50 . 1 1 27 27 PHE N N 15 117.002 0.004 . 1 . . . . 27 Phe N . 16391 1 51 . 1 1 28 28 PHE C C 13 174.474 0.179 . 1 . . . . 28 Phe C . 16391 1 52 . 1 1 28 28 PHE CA C 13 56.081 0.169 . 1 . . . . 28 Phe CA . 16391 1 53 . 1 1 28 28 PHE CB C 13 40.933 0.080 . 1 . . . . 28 Phe CB . 16391 1 54 . 1 1 28 28 PHE CD1 C 13 133.013 0.051 . 3 . . . . 28 Phe CD1 . 16391 1 55 . 1 1 28 28 PHE CD2 C 13 133.013 0.051 . 3 . . . . 28 Phe CD2 . 16391 1 56 . 1 1 28 28 PHE N N 15 119.874 0.315 . 1 . . . . 28 Phe N . 16391 1 57 . 1 1 29 29 GLY C C 13 170.842 0.151 . 1 . . . . 29 Gly C . 16391 1 58 . 1 1 29 29 GLY CA C 13 43.580 0.187 . 1 . . . . 29 Gly CA . 16391 1 59 . 1 1 29 29 GLY N N 15 112.173 0.135 . 1 . . . . 29 Gly N . 16391 1 60 . 1 1 30 30 GLU CA C 13 57.096 0.184 . 1 . . . . 30 Glu CA . 16391 1 61 . 1 1 30 30 GLU CB C 13 27.896 0.000 . 1 . . . . 30 Glu CB . 16391 1 62 . 1 1 30 30 GLU CD C 13 178.544 0.089 . 1 . . . . 30 Glu CD . 16391 1 63 . 1 1 30 30 GLU CG C 13 34.677 0.000 . 1 . . . . 30 Glu CG . 16391 1 64 . 1 1 30 30 GLU N N 15 118.347 0.201 . 1 . . . . 30 Glu N . 16391 1 65 . 1 1 31 31 HIS C C 13 173.416 0.007 . 1 . . . . 31 His C . 16391 1 66 . 1 1 31 31 HIS CA C 13 54.197 0.137 . 1 . . . . 31 His CA . 16391 1 67 . 1 1 31 31 HIS CB C 13 30.900 0.000 . 1 . . . . 31 His CB . 16391 1 68 . 1 1 31 31 HIS CG C 13 131.255 0.000 . 1 . . . . 31 His CG . 16391 1 69 . 1 1 31 31 HIS N N 15 121.936 0.098 . 1 . . . . 31 His N . 16391 1 70 . 1 1 32 32 LEU C C 13 175.306 0.098 . 1 . . . . 32 Leu C . 16391 1 71 . 1 1 32 32 LEU CA C 13 56.440 0.121 . 1 . . . . 32 Leu CA . 16391 1 72 . 1 1 32 32 LEU CB C 13 41.902 0.025 . 1 . . . . 32 Leu CB . 16391 1 73 . 1 1 32 32 LEU CG C 13 27.607 0.000 . 1 . . . . 32 Leu CG . 16391 1 74 . 1 1 32 32 LEU N N 15 118.361 0.211 . 1 . . . . 32 Leu N . 16391 1 75 . 1 1 33 33 LEU C C 13 175.749 0.000 . 1 . . . . 33 Leu C . 16391 1 76 . 1 1 33 33 LEU CA C 13 54.654 0.136 . 1 . . . . 33 Leu CA . 16391 1 77 . 1 1 33 33 LEU CB C 13 41.782 0.033 . 1 . . . . 33 Leu CB . 16391 1 78 . 1 1 33 33 LEU CG C 13 26.207 0.136 . 1 . . . . 33 Leu CG . 16391 1 79 . 1 1 33 33 LEU N N 15 126.759 0.109 . 1 . . . . 33 Leu N . 16391 1 80 . 1 1 34 34 GLU CA C 13 57.009 0.091 . 1 . . . . 34 Glu CA . 16391 1 81 . 1 1 34 34 GLU CB C 13 27.700 0.123 . 1 . . . . 34 Glu CB . 16391 1 82 . 1 1 34 34 GLU CG C 13 34.997 0.000 . 1 . . . . 34 Glu CG . 16391 1 83 . 1 1 34 34 GLU N N 15 118.581 0.149 . 1 . . . . 34 Glu N . 16391 1 84 . 1 1 35 35 SER C C 13 171.666 0.212 . 1 . . . . 35 Ser C . 16391 1 85 . 1 1 35 35 SER CB C 13 66.489 0.106 . 1 . . . . 35 Ser CB . 16391 1 86 . 1 1 36 36 ASP C C 13 175.185 0.150 . 1 . . . . 36 Asp C . 16391 1 87 . 1 1 36 36 ASP CA C 13 61.193 0.098 . 1 . . . . 36 Asp CA . 16391 1 88 . 1 1 36 36 ASP CB C 13 37.436 0.064 . 1 . . . . 36 Asp CB . 16391 1 89 . 1 1 36 36 ASP N N 15 112.948 0.210 . 1 . . . . 36 Asp N . 16391 1 90 . 1 1 37 37 LEU C C 13 175.803 0.029 . 1 . . . . 37 Leu C . 16391 1 91 . 1 1 37 37 LEU CA C 13 54.293 0.084 . 1 . . . . 37 Leu CA . 16391 1 92 . 1 1 37 37 LEU CB C 13 41.529 0.026 . 1 . . . . 37 Leu CB . 16391 1 93 . 1 1 37 37 LEU CG C 13 27.616 0.000 . 1 . . . . 37 Leu CG . 16391 1 94 . 1 1 37 37 LEU N N 15 119.055 0.047 . 1 . . . . 37 Leu N . 16391 1 95 . 1 1 38 38 PHE C C 13 174.648 0.158 . 1 . . . . 38 Phe C . 16391 1 96 . 1 1 38 38 PHE CA C 13 55.759 0.127 . 1 . . . . 38 Phe CA . 16391 1 97 . 1 1 38 38 PHE CB C 13 41.199 0.138 . 1 . . . . 38 Phe CB . 16391 1 98 . 1 1 38 38 PHE N N 15 120.043 0.302 . 1 . . . . 38 Phe N . 16391 1 99 . 1 1 39 39 PRO C C 13 176.604 0.172 . 1 . . . . 39 Pro C . 16391 1 100 . 1 1 39 39 PRO CA C 13 62.378 0.151 . 1 . . . . 39 Pro CA . 16391 1 101 . 1 1 39 39 PRO CB C 13 33.036 0.267 . 1 . . . . 39 Pro CB . 16391 1 102 . 1 1 39 39 PRO CD C 13 49.853 0.112 . 1 . . . . 39 Pro CD . 16391 1 103 . 1 1 39 39 PRO CG C 13 27.131 0.140 . 1 . . . . 39 Pro CG . 16391 1 104 . 1 1 39 39 PRO N N 15 132.579 0.267 . 1 . . . . 39 Pro N . 16391 1 105 . 1 1 40 40 THR CA C 13 62.175 0.222 . 1 . . . . 40 Thr CA . 16391 1 106 . 1 1 40 40 THR CB C 13 69.848 0.207 . 1 . . . . 40 Thr CB . 16391 1 107 . 1 1 40 40 THR N N 15 124.187 0.321 . 1 . . . . 40 Thr N . 16391 1 108 . 1 1 41 41 SER C C 13 174.259 0.002 . 1 . . . . 41 Ser C . 16391 1 109 . 1 1 41 41 SER CA C 13 56.980 0.014 . 1 . . . . 41 Ser CA . 16391 1 110 . 1 1 41 41 SER CB C 13 67.083 0.054 . 1 . . . . 41 Ser CB . 16391 1 111 . 1 1 41 41 SER N N 15 118.755 0.203 . 1 . . . . 41 Ser N . 16391 1 112 . 1 1 42 42 THR C C 13 173.962 0.070 . 1 . . . . 42 Thr C . 16391 1 113 . 1 1 42 42 THR CA C 13 62.207 0.194 . 1 . . . . 42 Thr CA . 16391 1 114 . 1 1 42 42 THR CB C 13 71.554 0.157 . 1 . . . . 42 Thr CB . 16391 1 115 . 1 1 42 42 THR N N 15 127.920 0.142 . 1 . . . . 42 Thr N . 16391 1 116 . 1 1 43 43 SER C C 13 173.942 0.220 . 1 . . . . 43 Ser C . 16391 1 117 . 1 1 43 43 SER CB C 13 66.323 0.000 . 1 . . . . 43 Ser CB . 16391 1 118 . 1 1 43 43 SER N N 15 121.558 0.243 . 1 . . . . 43 Ser N . 16391 1 119 . 1 1 44 44 LEU C C 13 174.508 0.096 . 1 . . . . 44 Leu C . 16391 1 120 . 1 1 44 44 LEU CA C 13 53.596 0.125 . 1 . . . . 44 Leu CA . 16391 1 121 . 1 1 44 44 LEU CB C 13 45.330 0.145 . 1 . . . . 44 Leu CB . 16391 1 122 . 1 1 44 44 LEU CG C 13 26.999 0.138 . 1 . . . . 44 Leu CG . 16391 1 123 . 1 1 44 44 LEU N N 15 121.895 0.116 . 1 . . . . 44 Leu N . 16391 1 124 . 1 1 45 45 SER C C 13 177.835 0.203 . 1 . . . . 45 Ser C . 16391 1 125 . 1 1 45 45 SER CA C 13 56.440 0.117 . 1 . . . . 45 Ser CA . 16391 1 126 . 1 1 45 45 SER CB C 13 64.337 0.051 . 1 . . . . 45 Ser CB . 16391 1 127 . 1 1 45 45 SER N N 15 110.525 0.267 . 1 . . . . 45 Ser N . 16391 1 128 . 1 1 46 46 PRO C C 13 176.061 0.189 . 1 . . . . 46 Pro C . 16391 1 129 . 1 1 46 46 PRO CA C 13 62.686 0.000 . 1 . . . . 46 Pro CA . 16391 1 130 . 1 1 46 46 PRO CB C 13 31.120 0.000 . 1 . . . . 46 Pro CB . 16391 1 131 . 1 1 46 46 PRO CD C 13 48.667 0.176 . 1 . . . . 46 Pro CD . 16391 1 132 . 1 1 46 46 PRO CG C 13 27.279 0.047 . 1 . . . . 46 Pro CG . 16391 1 133 . 1 1 46 46 PRO N N 15 136.883 0.256 . 1 . . . . 46 Pro N . 16391 1 134 . 1 1 47 47 PHE C C 13 175.554 0.081 . 1 . . . . 47 Phe C . 16391 1 135 . 1 1 47 47 PHE CA C 13 58.075 0.158 . 1 . . . . 47 Phe CA . 16391 1 136 . 1 1 47 47 PHE CB C 13 40.181 0.143 . 1 . . . . 47 Phe CB . 16391 1 137 . 1 1 47 47 PHE N N 15 121.754 0.190 . 1 . . . . 47 Phe N . 16391 1 138 . 1 1 48 48 TYR CA C 13 56.766 0.031 . 1 . . . . 48 Tyr CA . 16391 1 139 . 1 1 48 48 TYR CB C 13 41.687 0.000 . 1 . . . . 48 Tyr CB . 16391 1 140 . 1 1 48 48 TYR CG C 13 129.025 0.000 . 1 . . . . 48 Tyr CG . 16391 1 141 . 1 1 48 48 TYR N N 15 116.236 0.255 . 1 . . . . 48 Tyr N . 16391 1 142 . 1 1 49 49 LEU C C 13 177.792 0.157 . 1 . . . . 49 Leu C . 16391 1 143 . 1 1 49 49 LEU CA C 13 56.543 0.109 . 1 . . . . 49 Leu CA . 16391 1 144 . 1 1 49 49 LEU CB C 13 42.477 0.015 . 1 . . . . 49 Leu CB . 16391 1 145 . 1 1 49 49 LEU N N 15 120.998 0.101 . 1 . . . . 49 Leu N . 16391 1 146 . 1 1 50 50 ARG CA C 13 55.323 0.045 . 1 . . . . 50 Arg CA . 16391 1 147 . 1 1 50 50 ARG CB C 13 34.782 0.000 . 1 . . . . 50 Arg CB . 16391 1 148 . 1 1 50 50 ARG N N 15 115.524 0.257 . 1 . . . . 50 Arg N . 16391 1 149 . 1 1 51 51 PRO C C 13 175.514 0.141 . 1 . . . . 51 Pro C . 16391 1 150 . 1 1 51 51 PRO CA C 13 61.307 0.000 . 1 . . . . 51 Pro CA . 16391 1 151 . 1 1 51 51 PRO CB C 13 31.193 0.071 . 1 . . . . 51 Pro CB . 16391 1 152 . 1 1 51 51 PRO CG C 13 25.851 0.000 . 1 . . . . 51 Pro CG . 16391 1 153 . 1 1 52 52 PRO CA C 13 64.774 0.119 . 1 . . . . 52 Pro CA . 16391 1 154 . 1 1 52 52 PRO CD C 13 50.469 0.000 . 1 . . . . 52 Pro CD . 16391 1 155 . 1 1 52 52 PRO CG C 13 28.053 0.000 . 1 . . . . 52 Pro CG . 16391 1 156 . 1 1 52 52 PRO N N 15 137.558 0.366 . 1 . . . . 52 Pro N . 16391 1 157 . 1 1 57 57 ALA C C 13 177.826 0.000 . 1 . . . . 57 Ala C . 16391 1 158 . 1 1 57 57 ALA CA C 13 52.313 0.000 . 1 . . . . 57 Ala CA . 16391 1 159 . 1 1 57 57 ALA CB C 13 19.029 0.111 . 1 . . . . 57 Ala CB . 16391 1 160 . 1 1 58 58 PRO C C 13 176.296 0.000 . 1 . . . . 58 Pro C . 16391 1 161 . 1 1 58 58 PRO CA C 13 62.548 0.000 . 1 . . . . 58 Pro CA . 16391 1 162 . 1 1 58 58 PRO CB C 13 32.184 0.000 . 1 . . . . 58 Pro CB . 16391 1 163 . 1 1 58 58 PRO CD C 13 51.074 0.000 . 1 . . . . 58 Pro CD . 16391 1 164 . 1 1 58 58 PRO N N 15 136.684 0.000 . 1 . . . . 58 Pro N . 16391 1 165 . 1 1 59 59 SER C C 13 172.198 0.215 . 1 . . . . 59 Ser C . 16391 1 166 . 1 1 59 59 SER CA C 13 56.376 0.326 . 1 . . . . 59 Ser CA . 16391 1 167 . 1 1 59 59 SER CB C 13 65.511 0.287 . 1 . . . . 59 Ser CB . 16391 1 168 . 1 1 59 59 SER N N 15 120.673 0.589 . 1 . . . . 59 Ser N . 16391 1 169 . 1 1 60 60 TRP C C 13 173.288 0.091 . 1 . . . . 60 Trp C . 16391 1 170 . 1 1 60 60 TRP CA C 13 55.563 0.206 . 1 . . . . 60 Trp CA . 16391 1 171 . 1 1 60 60 TRP CB C 13 29.661 0.809 . 1 . . . . 60 Trp CB . 16391 1 172 . 1 1 60 60 TRP CE2 C 13 139.466 0.000 . 1 . . . . 60 Trp CE2 . 16391 1 173 . 1 1 60 60 TRP CG C 13 116.400 0.194 . 1 . . . . 60 Trp CG . 16391 1 174 . 1 1 60 60 TRP N N 15 125.026 0.266 . 1 . . . . 60 Trp N . 16391 1 175 . 1 1 61 61 PHE CA C 13 58.269 0.173 . 1 . . . . 61 Phe CA . 16391 1 176 . 1 1 61 61 PHE CD1 C 13 131.868 0.000 . 3 . . . . 61 Phe CD1 . 16391 1 177 . 1 1 61 61 PHE CD2 C 13 131.868 0.000 . 3 . . . . 61 Phe CD2 . 16391 1 178 . 1 1 61 61 PHE CG C 13 141.516 0.000 . 1 . . . . 61 Phe CG . 16391 1 179 . 1 1 61 61 PHE N N 15 117.656 0.214 . 1 . . . . 61 Phe N . 16391 1 180 . 1 1 62 62 ASP CA C 13 52.880 0.366 . 1 . . . . 62 Asp CA . 16391 1 181 . 1 1 62 62 ASP CB C 13 40.772 0.000 . 1 . . . . 62 Asp CB . 16391 1 182 . 1 1 62 62 ASP N N 15 121.090 0.367 . 1 . . . . 62 Asp N . 16391 1 183 . 1 1 63 63 THR CA C 13 63.385 0.704 . 1 . . . . 63 Thr CA . 16391 1 184 . 1 1 63 63 THR CB C 13 70.717 0.000 . 1 . . . . 63 Thr CB . 16391 1 185 . 1 1 63 63 THR N N 15 105.887 0.542 . 1 . . . . 63 Thr N . 16391 1 186 . 1 1 64 64 GLY C C 13 171.980 0.208 . 1 . . . . 64 Gly C . 16391 1 187 . 1 1 64 64 GLY CA C 13 43.958 0.110 . 1 . . . . 64 Gly CA . 16391 1 188 . 1 1 64 64 GLY N N 15 109.399 0.225 . 1 . . . . 64 Gly N . 16391 1 189 . 1 1 65 65 LEU C C 13 176.936 0.183 . 1 . . . . 65 Leu C . 16391 1 190 . 1 1 65 65 LEU CA C 13 54.268 0.395 . 1 . . . . 65 Leu CA . 16391 1 191 . 1 1 65 65 LEU CB C 13 44.644 0.284 . 1 . . . . 65 Leu CB . 16391 1 192 . 1 1 65 65 LEU CD1 C 13 26.726 0.000 . 1 . . . . 65 Leu CD1 . 16391 1 193 . 1 1 65 65 LEU CD2 C 13 26.726 0.000 . 1 . . . . 65 Leu CD2 . 16391 1 194 . 1 1 65 65 LEU CG C 13 26.895 0.221 . 1 . . . . 65 Leu CG . 16391 1 195 . 1 1 65 65 LEU N N 15 129.386 0.159 . 1 . . . . 65 Leu N . 16391 1 196 . 1 1 72 72 LYS C C 13 175.171 0.030 . 1 . . . . 72 Lys C . 16391 1 197 . 1 1 72 72 LYS CA C 13 52.900 0.020 . 1 . . . . 72 Lys CA . 16391 1 198 . 1 1 72 72 LYS CB C 13 33.443 0.000 . 1 . . . . 72 Lys CB . 16391 1 199 . 1 1 72 72 LYS CG C 13 26.483 0.157 . 1 . . . . 72 Lys CG . 16391 1 200 . 1 1 72 72 LYS N N 15 124.670 0.000 . 1 . . . . 72 Lys N . 16391 1 201 . 1 1 73 73 ASP C C 13 175.657 0.039 . 1 . . . . 73 Asp C . 16391 1 202 . 1 1 73 73 ASP CA C 13 54.497 0.080 . 1 . . . . 73 Asp CA . 16391 1 203 . 1 1 73 73 ASP CB C 13 42.232 0.000 . 1 . . . . 73 Asp CB . 16391 1 204 . 1 1 73 73 ASP CG C 13 179.966 0.093 . 1 . . . . 73 Asp CG . 16391 1 205 . 1 1 73 73 ASP N N 15 122.998 0.072 . 1 . . . . 73 Asp N . 16391 1 206 . 1 1 74 74 ARG C C 13 175.076 0.065 . 1 . . . . 74 Arg C . 16391 1 207 . 1 1 74 74 ARG CA C 13 54.958 0.107 . 1 . . . . 74 Arg CA . 16391 1 208 . 1 1 74 74 ARG CB C 13 32.031 0.122 . 1 . . . . 74 Arg CB . 16391 1 209 . 1 1 74 74 ARG CG C 13 27.377 0.177 . 1 . . . . 74 Arg CG . 16391 1 210 . 1 1 74 74 ARG N N 15 121.805 0.091 . 1 . . . . 74 Arg N . 16391 1 211 . 1 1 75 75 PHE C C 13 172.826 0.135 . 1 . . . . 75 Phe C . 16391 1 212 . 1 1 75 75 PHE CA C 13 56.628 0.137 . 1 . . . . 75 Phe CA . 16391 1 213 . 1 1 75 75 PHE CB C 13 42.833 0.255 . 1 . . . . 75 Phe CB . 16391 1 214 . 1 1 75 75 PHE CD1 C 13 131.035 0.177 . 3 . . . . 75 Phe CD1 . 16391 1 215 . 1 1 75 75 PHE CD2 C 13 131.035 0.177 . 3 . . . . 75 Phe CD2 . 16391 1 216 . 1 1 75 75 PHE CE1 C 13 128.690 0.000 . 3 . . . . 75 Phe CE1 . 16391 1 217 . 1 1 75 75 PHE CE2 C 13 128.690 0.000 . 3 . . . . 75 Phe CE2 . 16391 1 218 . 1 1 75 75 PHE CG C 13 139.538 0.170 . 1 . . . . 75 Phe CG . 16391 1 219 . 1 1 75 75 PHE N N 15 121.284 0.292 . 1 . . . . 75 Phe N . 16391 1 220 . 1 1 76 76 SER C C 13 173.570 0.108 . 1 . . . . 76 Ser C . 16391 1 221 . 1 1 76 76 SER CA C 13 56.889 0.126 . 1 . . . . 76 Ser CA . 16391 1 222 . 1 1 76 76 SER CB C 13 66.219 0.086 . 1 . . . . 76 Ser CB . 16391 1 223 . 1 1 76 76 SER N N 15 118.045 0.231 . 1 . . . . 76 Ser N . 16391 1 224 . 1 1 77 77 VAL C C 13 175.519 0.151 . 1 . . . . 77 Val C . 16391 1 225 . 1 1 77 77 VAL CA C 13 59.661 0.207 . 1 . . . . 77 Val CA . 16391 1 226 . 1 1 77 77 VAL CB C 13 34.618 0.273 . 1 . . . . 77 Val CB . 16391 1 227 . 1 1 77 77 VAL CG1 C 13 21.264 0.060 . 1 . . . . 77 Val CG1 . 16391 1 228 . 1 1 77 77 VAL CG2 C 13 21.264 0.060 . 1 . . . . 77 Val CG2 . 16391 1 229 . 1 1 77 77 VAL N N 15 117.791 0.471 . 1 . . . . 77 Val N . 16391 1 230 . 1 1 78 78 ASN C C 13 173.724 0.143 . 1 . . . . 78 Asn C . 16391 1 231 . 1 1 78 78 ASN CA C 13 51.662 0.160 . 1 . . . . 78 Asn CA . 16391 1 232 . 1 1 78 78 ASN CB C 13 42.259 0.213 . 1 . . . . 78 Asn CB . 16391 1 233 . 1 1 78 78 ASN CG C 13 177.274 0.146 . 1 . . . . 78 Asn CG . 16391 1 234 . 1 1 78 78 ASN N N 15 119.906 0.252 . 1 . . . . 78 Asn N . 16391 1 235 . 1 1 79 79 LEU C C 13 175.171 0.049 . 1 . . . . 79 Leu C . 16391 1 236 . 1 1 79 79 LEU CA C 13 53.225 0.175 . 1 . . . . 79 Leu CA . 16391 1 237 . 1 1 79 79 LEU CB C 13 46.797 0.285 . 1 . . . . 79 Leu CB . 16391 1 238 . 1 1 79 79 LEU CD1 C 13 26.052 0.000 . 2 . . . . 79 Leu CD1 . 16391 1 239 . 1 1 79 79 LEU CD2 C 13 23.350 0.000 . 2 . . . . 79 Leu CD2 . 16391 1 240 . 1 1 79 79 LEU CG C 13 27.333 0.080 . 1 . . . . 79 Leu CG . 16391 1 241 . 1 1 79 79 LEU N N 15 123.470 0.127 . 1 . . . . 79 Leu N . 16391 1 242 . 1 1 80 80 ASP C C 13 174.761 0.049 . 1 . . . . 80 Asp C . 16391 1 243 . 1 1 80 80 ASP CA C 13 55.186 0.100 . 1 . . . . 80 Asp CA . 16391 1 244 . 1 1 80 80 ASP CB C 13 41.489 0.000 . 1 . . . . 80 Asp CB . 16391 1 245 . 1 1 80 80 ASP CG C 13 179.774 0.208 . 1 . . . . 80 Asp CG . 16391 1 246 . 1 1 80 80 ASP N N 15 125.443 0.242 . 1 . . . . 80 Asp N . 16391 1 247 . 1 1 81 81 VAL C C 13 177.006 0.151 . 1 . . . . 81 Val C . 16391 1 248 . 1 1 81 81 VAL CA C 13 59.437 0.146 . 1 . . . . 81 Val CA . 16391 1 249 . 1 1 81 81 VAL CB C 13 31.319 0.155 . 1 . . . . 81 Val CB . 16391 1 250 . 1 1 81 81 VAL CG1 C 13 21.792 0.068 . 1 . . . . 81 Val CG1 . 16391 1 251 . 1 1 81 81 VAL CG2 C 13 21.792 0.068 . 1 . . . . 81 Val CG2 . 16391 1 252 . 1 1 81 81 VAL N N 15 120.296 0.386 . 1 . . . . 81 Val N . 16391 1 253 . 1 1 82 82 LYS C C 13 175.307 0.162 . 1 . . . . 82 Lys C . 16391 1 254 . 1 1 82 82 LYS CA C 13 55.127 0.902 . 1 . . . . 82 Lys CA . 16391 1 255 . 1 1 82 82 LYS CB C 13 32.665 0.063 . 1 . . . . 82 Lys CB . 16391 1 256 . 1 1 82 82 LYS CG C 13 26.846 0.000 . 1 . . . . 82 Lys CG . 16391 1 257 . 1 1 82 82 LYS N N 15 117.476 0.226 . 1 . . . . 82 Lys N . 16391 1 258 . 1 1 83 83 HIS CA C 13 56.385 0.134 . 1 . . . . 83 His CA . 16391 1 259 . 1 1 83 83 HIS CB C 13 32.355 0.423 . 1 . . . . 83 His CB . 16391 1 260 . 1 1 83 83 HIS CG C 13 132.685 0.747 . 1 . . . . 83 His CG . 16391 1 261 . 1 1 83 83 HIS N N 15 123.316 0.105 . 1 . . . . 83 His N . 16391 1 262 . 1 1 84 84 PHE C C 13 175.375 0.215 . 1 . . . . 84 Phe C . 16391 1 263 . 1 1 84 84 PHE CA C 13 57.354 0.287 . 1 . . . . 84 Phe CA . 16391 1 264 . 1 1 84 84 PHE CB C 13 42.014 0.165 . 1 . . . . 84 Phe CB . 16391 1 265 . 1 1 84 84 PHE CD1 C 13 132.905 0.013 . 3 . . . . 84 Phe CD1 . 16391 1 266 . 1 1 84 84 PHE CD2 C 13 132.905 0.013 . 3 . . . . 84 Phe CD2 . 16391 1 267 . 1 1 84 84 PHE N N 15 116.252 0.004 . 1 . . . . 84 Phe N . 16391 1 268 . 1 1 85 85 SER C C 13 174.219 0.127 . 1 . . . . 85 Ser C . 16391 1 269 . 1 1 85 85 SER CA C 13 56.563 0.126 . 1 . . . . 85 Ser CA . 16391 1 270 . 1 1 85 85 SER CB C 13 62.777 0.130 . 1 . . . . 85 Ser CB . 16391 1 271 . 1 1 85 85 SER N N 15 119.604 0.129 . 1 . . . . 85 Ser N . 16391 1 272 . 1 1 86 86 PRO C C 13 178.417 0.226 . 1 . . . . 86 Pro C . 16391 1 273 . 1 1 86 86 PRO CA C 13 66.225 0.229 . 1 . . . . 86 Pro CA . 16391 1 274 . 1 1 86 86 PRO CB C 13 31.429 0.206 . 1 . . . . 86 Pro CB . 16391 1 275 . 1 1 86 86 PRO CD C 13 49.818 0.176 . 1 . . . . 86 Pro CD . 16391 1 276 . 1 1 86 86 PRO CG C 13 27.788 0.155 . 1 . . . . 86 Pro CG . 16391 1 277 . 1 1 86 86 PRO N N 15 134.416 0.486 . 1 . . . . 86 Pro N . 16391 1 278 . 1 1 87 87 GLU C C 13 177.665 0.072 . 1 . . . . 87 Glu C . 16391 1 279 . 1 1 87 87 GLU CA C 13 58.039 0.199 . 1 . . . . 87 Glu CA . 16391 1 280 . 1 1 87 87 GLU CB C 13 28.951 0.132 . 1 . . . . 87 Glu CB . 16391 1 281 . 1 1 87 87 GLU CG C 13 37.608 0.164 . 1 . . . . 87 Glu CG . 16391 1 282 . 1 1 87 87 GLU N N 15 112.035 0.109 . 1 . . . . 87 Glu N . 16391 1 283 . 1 1 88 88 GLU C C 13 175.124 0.121 . 1 . . . . 88 Glu C . 16391 1 284 . 1 1 88 88 GLU CA C 13 55.904 0.143 . 1 . . . . 88 Glu CA . 16391 1 285 . 1 1 88 88 GLU CB C 13 30.217 0.135 . 1 . . . . 88 Glu CB . 16391 1 286 . 1 1 88 88 GLU CD C 13 184.177 0.126 . 1 . . . . 88 Glu CD . 16391 1 287 . 1 1 88 88 GLU CG C 13 37.657 0.062 . 1 . . . . 88 Glu CG . 16391 1 288 . 1 1 88 88 GLU N N 15 120.597 0.092 . 1 . . . . 88 Glu N . 16391 1 289 . 1 1 89 89 LEU C C 13 175.382 0.068 . 1 . . . . 89 Leu C . 16391 1 290 . 1 1 89 89 LEU CA C 13 53.163 0.100 . 1 . . . . 89 Leu CA . 16391 1 291 . 1 1 89 89 LEU CB C 13 47.290 0.358 . 1 . . . . 89 Leu CB . 16391 1 292 . 1 1 89 89 LEU CD1 C 13 27.409 0.107 . 2 . . . . 89 Leu CD1 . 16391 1 293 . 1 1 89 89 LEU CD2 C 13 23.378 0.155 . 2 . . . . 89 Leu CD2 . 16391 1 294 . 1 1 89 89 LEU CG C 13 26.369 0.112 . 1 . . . . 89 Leu CG . 16391 1 295 . 1 1 89 89 LEU N N 15 119.787 0.093 . 1 . . . . 89 Leu N . 16391 1 296 . 1 1 90 90 LYS C C 13 175.083 0.090 . 1 . . . . 90 Lys C . 16391 1 297 . 1 1 90 90 LYS CA C 13 55.120 0.172 . 1 . . . . 90 Lys CA . 16391 1 298 . 1 1 90 90 LYS CB C 13 36.805 0.166 . 1 . . . . 90 Lys CB . 16391 1 299 . 1 1 90 90 LYS CD C 13 29.288 0.134 . 1 . . . . 90 Lys CD . 16391 1 300 . 1 1 90 90 LYS CG C 13 26.398 0.185 . 1 . . . . 90 Lys CG . 16391 1 301 . 1 1 90 90 LYS N N 15 118.573 0.225 . 1 . . . . 90 Lys N . 16391 1 302 . 1 1 91 91 VAL C C 13 174.689 0.102 . 1 . . . . 91 Val C . 16391 1 303 . 1 1 91 91 VAL CA C 13 60.997 0.135 . 1 . . . . 91 Val CA . 16391 1 304 . 1 1 91 91 VAL CB C 13 33.603 0.216 . 1 . . . . 91 Val CB . 16391 1 305 . 1 1 91 91 VAL CG1 C 13 22.027 0.135 . 2 . . . . 91 Val CG1 . 16391 1 306 . 1 1 91 91 VAL CG2 C 13 21.441 0.021 . 2 . . . . 91 Val CG2 . 16391 1 307 . 1 1 91 91 VAL N N 15 125.682 0.179 . 1 . . . . 91 Val N . 16391 1 308 . 1 1 92 92 LYS C C 13 175.187 0.050 . 1 . . . . 92 Lys C . 16391 1 309 . 1 1 92 92 LYS CA C 13 54.238 0.170 . 1 . . . . 92 Lys CA . 16391 1 310 . 1 1 92 92 LYS CB C 13 37.423 0.157 . 1 . . . . 92 Lys CB . 16391 1 311 . 1 1 92 92 LYS CD C 13 29.846 0.000 . 1 . . . . 92 Lys CD . 16391 1 312 . 1 1 92 92 LYS CE C 13 42.022 0.022 . 1 . . . . 92 Lys CE . 16391 1 313 . 1 1 92 92 LYS CG C 13 24.813 0.185 . 1 . . . . 92 Lys CG . 16391 1 314 . 1 1 92 92 LYS N N 15 124.897 0.089 . 1 . . . . 92 Lys N . 16391 1 315 . 1 1 93 93 VAL C C 13 175.191 0.096 . 1 . . . . 93 Val C . 16391 1 316 . 1 1 93 93 VAL CA C 13 61.068 0.062 . 1 . . . . 93 Val CA . 16391 1 317 . 1 1 93 93 VAL CB C 13 33.835 0.117 . 1 . . . . 93 Val CB . 16391 1 318 . 1 1 93 93 VAL CG1 C 13 21.751 0.062 . 2 . . . . 93 Val CG1 . 16391 1 319 . 1 1 93 93 VAL CG2 C 13 21.638 0.055 . 2 . . . . 93 Val CG2 . 16391 1 320 . 1 1 93 93 VAL N N 15 124.722 0.126 . 1 . . . . 93 Val N . 16391 1 321 . 1 1 94 94 LEU C C 13 176.592 0.493 . 1 . . . . 94 Leu C . 16391 1 322 . 1 1 94 94 LEU CA C 13 53.497 0.181 . 1 . . . . 94 Leu CA . 16391 1 323 . 1 1 94 94 LEU CB C 13 43.247 0.125 . 1 . . . . 94 Leu CB . 16391 1 324 . 1 1 94 94 LEU CG C 13 27.078 0.000 . 1 . . . . 94 Leu CG . 16391 1 325 . 1 1 94 94 LEU N N 15 129.340 0.242 . 1 . . . . 94 Leu N . 16391 1 326 . 1 1 95 95 GLY C C 13 173.344 0.193 . 1 . . . . 95 Gly C . 16391 1 327 . 1 1 95 95 GLY CA C 13 47.693 0.164 . 1 . . . . 95 Gly CA . 16391 1 328 . 1 1 95 95 GLY N N 15 115.897 0.291 . 1 . . . . 95 Gly N . 16391 1 329 . 1 1 96 96 ASP C C 13 174.989 0.109 . 1 . . . . 96 Asp C . 16391 1 330 . 1 1 96 96 ASP CA C 13 52.821 0.151 . 1 . . . . 96 Asp CA . 16391 1 331 . 1 1 96 96 ASP CB C 13 40.253 0.231 . 1 . . . . 96 Asp CB . 16391 1 332 . 1 1 96 96 ASP CG C 13 181.571 0.004 . 1 . . . . 96 Asp CG . 16391 1 333 . 1 1 96 96 ASP N N 15 124.667 0.189 . 1 . . . . 96 Asp N . 16391 1 334 . 1 1 97 97 VAL C C 13 175.910 0.099 . 1 . . . . 97 Val C . 16391 1 335 . 1 1 97 97 VAL CA C 13 60.908 0.158 . 1 . . . . 97 Val CA . 16391 1 336 . 1 1 97 97 VAL CB C 13 35.713 0.177 . 1 . . . . 97 Val CB . 16391 1 337 . 1 1 97 97 VAL CG1 C 13 21.683 0.169 . 1 . . . . 97 Val CG1 . 16391 1 338 . 1 1 97 97 VAL CG2 C 13 21.683 0.169 . 1 . . . . 97 Val CG2 . 16391 1 339 . 1 1 97 97 VAL N N 15 118.876 0.085 . 1 . . . . 97 Val N . 16391 1 340 . 1 1 98 98 ILE C C 13 175.228 0.079 . 1 . . . . 98 Ile C . 16391 1 341 . 1 1 98 98 ILE CA C 13 59.601 0.178 . 1 . . . . 98 Ile CA . 16391 1 342 . 1 1 98 98 ILE CB C 13 41.567 0.154 . 1 . . . . 98 Ile CB . 16391 1 343 . 1 1 98 98 ILE CD1 C 13 15.365 0.175 . 1 . . . . 98 Ile CD1 . 16391 1 344 . 1 1 98 98 ILE CG1 C 13 27.671 0.232 . 1 . . . . 98 Ile CG1 . 16391 1 345 . 1 1 98 98 ILE CG2 C 13 18.062 0.173 . 1 . . . . 98 Ile CG2 . 16391 1 346 . 1 1 98 98 ILE N N 15 123.476 0.275 . 1 . . . . 98 Ile N . 16391 1 347 . 1 1 99 99 GLU C C 13 174.918 0.089 . 1 . . . . 99 Glu C . 16391 1 348 . 1 1 99 99 GLU CA C 13 54.185 0.131 . 1 . . . . 99 Glu CA . 16391 1 349 . 1 1 99 99 GLU CB C 13 32.766 0.190 . 1 . . . . 99 Glu CB . 16391 1 350 . 1 1 99 99 GLU CD C 13 182.089 0.075 . 1 . . . . 99 Glu CD . 16391 1 351 . 1 1 99 99 GLU CG C 13 37.241 0.212 . 1 . . . . 99 Glu CG . 16391 1 352 . 1 1 99 99 GLU N N 15 125.930 0.084 . 1 . . . . 99 Glu N . 16391 1 353 . 1 1 100 100 VAL C C 13 174.160 0.152 . 1 . . . . 100 Val C . 16391 1 354 . 1 1 100 100 VAL CA C 13 60.988 0.127 . 1 . . . . 100 Val CA . 16391 1 355 . 1 1 100 100 VAL CB C 13 34.094 0.133 . 1 . . . . 100 Val CB . 16391 1 356 . 1 1 100 100 VAL CG1 C 13 21.153 0.108 . 2 . . . . 100 Val CG1 . 16391 1 357 . 1 1 100 100 VAL CG2 C 13 21.496 0.187 . 2 . . . . 100 Val CG2 . 16391 1 358 . 1 1 100 100 VAL N N 15 124.000 0.184 . 1 . . . . 100 Val N . 16391 1 359 . 1 1 101 101 HIS C C 13 173.679 0.170 . 1 . . . . 101 His C . 16391 1 360 . 1 1 101 101 HIS CA C 13 52.462 0.191 . 1 . . . . 101 His CA . 16391 1 361 . 1 1 101 101 HIS CB C 13 34.498 0.219 . 1 . . . . 101 His CB . 16391 1 362 . 1 1 101 101 HIS CG C 13 135.591 0.190 . 1 . . . . 101 His CG . 16391 1 363 . 1 1 101 101 HIS N N 15 127.863 0.154 . 1 . . . . 101 His N . 16391 1 364 . 1 1 102 102 GLY C C 13 171.273 0.157 . 1 . . . . 102 Gly C . 16391 1 365 . 1 1 102 102 GLY CA C 13 43.481 0.198 . 1 . . . . 102 Gly CA . 16391 1 366 . 1 1 102 102 GLY N N 15 110.934 0.320 . 1 . . . . 102 Gly N . 16391 1 367 . 1 1 103 103 LYS C C 13 175.105 0.040 . 1 . . . . 103 Lys C . 16391 1 368 . 1 1 103 103 LYS CA C 13 56.210 0.148 . 1 . . . . 103 Lys CA . 16391 1 369 . 1 1 103 103 LYS CB C 13 36.524 0.122 . 1 . . . . 103 Lys CB . 16391 1 370 . 1 1 103 103 LYS CD C 13 29.374 0.015 . 1 . . . . 103 Lys CD . 16391 1 371 . 1 1 103 103 LYS CG C 13 25.498 0.168 . 1 . . . . 103 Lys CG . 16391 1 372 . 1 1 103 103 LYS N N 15 123.112 0.157 . 1 . . . . 103 Lys N . 16391 1 373 . 1 1 104 104 HIS C C 13 175.749 0.065 . 1 . . . . 104 His C . 16391 1 374 . 1 1 104 104 HIS CA C 13 53.718 0.080 . 1 . . . . 104 His CA . 16391 1 375 . 1 1 104 104 HIS CB C 13 32.589 0.126 . 1 . . . . 104 His CB . 16391 1 376 . 1 1 104 104 HIS CE1 C 13 130.705 0.131 . 1 . . . . 104 His CE1 . 16391 1 377 . 1 1 104 104 HIS CG C 13 127.949 0.194 . 1 . . . . 104 His CG . 16391 1 378 . 1 1 104 104 HIS N N 15 123.315 0.106 . 1 . . . . 104 His N . 16391 1 379 . 1 1 105 105 GLU C C 13 175.807 0.078 . 1 . . . . 105 Glu C . 16391 1 380 . 1 1 105 105 GLU CA C 13 54.838 0.120 . 1 . . . . 105 Glu CA . 16391 1 381 . 1 1 105 105 GLU CB C 13 30.101 0.256 . 1 . . . . 105 Glu CB . 16391 1 382 . 1 1 105 105 GLU CD C 13 183.312 0.002 . 1 . . . . 105 Glu CD . 16391 1 383 . 1 1 105 105 GLU CG C 13 36.038 0.083 . 1 . . . . 105 Glu CG . 16391 1 384 . 1 1 105 105 GLU N N 15 123.125 0.042 . 1 . . . . 105 Glu N . 16391 1 385 . 1 1 106 106 GLU C C 13 176.399 0.108 . 1 . . . . 106 Glu C . 16391 1 386 . 1 1 106 106 GLU CA C 13 58.440 0.144 . 1 . . . . 106 Glu CA . 16391 1 387 . 1 1 106 106 GLU CB C 13 31.105 0.233 . 1 . . . . 106 Glu CB . 16391 1 388 . 1 1 106 106 GLU CD C 13 183.120 0.291 . 1 . . . . 106 Glu CD . 16391 1 389 . 1 1 106 106 GLU CG C 13 36.897 0.047 . 1 . . . . 106 Glu CG . 16391 1 390 . 1 1 106 106 GLU N N 15 120.434 0.065 . 1 . . . . 106 Glu N . 16391 1 391 . 1 1 107 107 ARG C C 13 174.752 0.046 . 1 . . . . 107 Arg C . 16391 1 392 . 1 1 107 107 ARG CA C 13 53.349 0.144 . 1 . . . . 107 Arg CA . 16391 1 393 . 1 1 107 107 ARG CB C 13 33.178 0.206 . 1 . . . . 107 Arg CB . 16391 1 394 . 1 1 107 107 ARG CG C 13 27.485 0.071 . 1 . . . . 107 Arg CG . 16391 1 395 . 1 1 107 107 ARG N N 15 124.276 0.167 . 1 . . . . 107 Arg N . 16391 1 396 . 1 1 108 108 GLN C C 13 175.035 0.068 . 1 . . . . 108 Gln C . 16391 1 397 . 1 1 108 108 GLN CA C 13 54.966 0.113 . 1 . . . . 108 Gln CA . 16391 1 398 . 1 1 108 108 GLN CB C 13 29.743 0.177 . 1 . . . . 108 Gln CB . 16391 1 399 . 1 1 108 108 GLN CD C 13 177.513 0.286 . 1 . . . . 108 Gln CD . 16391 1 400 . 1 1 108 108 GLN CG C 13 32.814 0.061 . 1 . . . . 108 Gln CG . 16391 1 401 . 1 1 108 108 GLN N N 15 124.623 0.093 . 1 . . . . 108 Gln N . 16391 1 402 . 1 1 109 109 ASP C C 13 176.494 0.113 . 1 . . . . 109 Asp C . 16391 1 403 . 1 1 109 109 ASP CA C 13 51.900 0.184 . 1 . . . . 109 Asp CA . 16391 1 404 . 1 1 109 109 ASP CB C 13 41.800 0.271 . 1 . . . . 109 Asp CB . 16391 1 405 . 1 1 109 109 ASP CG C 13 182.560 0.178 . 1 . . . . 109 Asp CG . 16391 1 406 . 1 1 109 109 ASP N N 15 127.546 0.076 . 1 . . . . 109 Asp N . 16391 1 407 . 1 1 110 110 GLU C C 13 176.161 0.134 . 1 . . . . 110 Glu C . 16391 1 408 . 1 1 110 110 GLU CA C 13 58.172 0.561 . 1 . . . . 110 Glu CA . 16391 1 409 . 1 1 110 110 GLU CB C 13 28.412 0.309 . 1 . . . . 110 Glu CB . 16391 1 410 . 1 1 110 110 GLU CG C 13 37.130 0.000 . 1 . . . . 110 Glu CG . 16391 1 411 . 1 1 110 110 GLU N N 15 114.989 0.577 . 1 . . . . 110 Glu N . 16391 1 412 . 1 1 111 111 HIS C C 13 175.653 0.284 . 1 . . . . 111 His C . 16391 1 413 . 1 1 111 111 HIS CA C 13 55.392 0.227 . 1 . . . . 111 His CA . 16391 1 414 . 1 1 111 111 HIS CB C 13 32.298 0.287 . 1 . . . . 111 His CB . 16391 1 415 . 1 1 111 111 HIS CG C 13 131.419 0.324 . 1 . . . . 111 His CG . 16391 1 416 . 1 1 111 111 HIS N N 15 115.504 0.300 . 1 . . . . 111 His N . 16391 1 417 . 1 1 112 112 GLY C C 13 171.272 0.186 . 1 . . . . 112 Gly C . 16391 1 418 . 1 1 112 112 GLY CA C 13 44.918 0.396 . 1 . . . . 112 Gly CA . 16391 1 419 . 1 1 112 112 GLY N N 15 109.164 0.434 . 1 . . . . 112 Gly N . 16391 1 420 . 1 1 113 113 PHE C C 13 175.308 0.110 . 1 . . . . 113 Phe C . 16391 1 421 . 1 1 113 113 PHE CA C 13 56.504 0.279 . 1 . . . . 113 Phe CA . 16391 1 422 . 1 1 113 113 PHE CB C 13 42.834 0.185 . 1 . . . . 113 Phe CB . 16391 1 423 . 1 1 113 113 PHE CG C 13 139.666 0.296 . 1 . . . . 113 Phe CG . 16391 1 424 . 1 1 113 113 PHE N N 15 121.424 0.388 . 1 . . . . 113 Phe N . 16391 1 425 . 1 1 114 114 ILE C C 13 173.062 0.301 . 1 . . . . 114 Ile C . 16391 1 426 . 1 1 114 114 ILE CA C 13 57.034 0.304 . 1 . . . . 114 Ile CA . 16391 1 427 . 1 1 114 114 ILE CB C 13 42.149 0.185 . 1 . . . . 114 Ile CB . 16391 1 428 . 1 1 114 114 ILE CD1 C 13 15.036 0.209 . 1 . . . . 114 Ile CD1 . 16391 1 429 . 1 1 114 114 ILE CG1 C 13 28.052 0.019 . 1 . . . . 114 Ile CG1 . 16391 1 430 . 1 1 114 114 ILE CG2 C 13 17.327 0.271 . 1 . . . . 114 Ile CG2 . 16391 1 431 . 1 1 114 114 ILE N N 15 119.821 0.191 . 1 . . . . 114 Ile N . 16391 1 432 . 1 1 115 115 SER C C 13 173.147 0.177 . 1 . . . . 115 Ser C . 16391 1 433 . 1 1 115 115 SER CA C 13 57.038 0.322 . 1 . . . . 115 Ser CA . 16391 1 434 . 1 1 115 115 SER CB C 13 65.635 0.041 . 1 . . . . 115 Ser CB . 16391 1 435 . 1 1 115 115 SER N N 15 121.904 0.146 . 1 . . . . 115 Ser N . 16391 1 436 . 1 1 116 116 ARG C C 13 175.093 0.094 . 1 . . . . 116 Arg C . 16391 1 437 . 1 1 116 116 ARG CA C 13 55.231 0.179 . 1 . . . . 116 Arg CA . 16391 1 438 . 1 1 116 116 ARG CB C 13 37.405 0.283 . 1 . . . . 116 Arg CB . 16391 1 439 . 1 1 116 116 ARG CD C 13 43.348 0.000 . 1 . . . . 116 Arg CD . 16391 1 440 . 1 1 116 116 ARG CG C 13 30.095 0.192 . 1 . . . . 116 Arg CG . 16391 1 441 . 1 1 116 116 ARG CZ C 13 159.856 0.000 . 1 . . . . 116 Arg CZ . 16391 1 442 . 1 1 116 116 ARG N N 15 115.057 0.318 . 1 . . . . 116 Arg N . 16391 1 443 . 1 1 117 117 GLU C C 13 174.562 0.189 . 1 . . . . 117 Glu C . 16391 1 444 . 1 1 117 117 GLU CA C 13 55.525 0.120 . 1 . . . . 117 Glu CA . 16391 1 445 . 1 1 117 117 GLU CB C 13 33.821 0.151 . 1 . . . . 117 Glu CB . 16391 1 446 . 1 1 117 117 GLU CD C 13 183.724 0.000 . 1 . . . . 117 Glu CD . 16391 1 447 . 1 1 117 117 GLU CG C 13 36.027 0.205 . 1 . . . . 117 Glu CG . 16391 1 448 . 1 1 117 117 GLU N N 15 119.644 0.229 . 1 . . . . 117 Glu N . 16391 1 449 . 1 1 118 118 PHE C C 13 175.207 0.253 . 1 . . . . 118 Phe C . 16391 1 450 . 1 1 118 118 PHE CA C 13 56.672 0.160 . 1 . . . . 118 Phe CA . 16391 1 451 . 1 1 118 118 PHE CB C 13 42.720 0.310 . 1 . . . . 118 Phe CB . 16391 1 452 . 1 1 118 118 PHE CD1 C 13 131.292 0.026 . 3 . . . . 118 Phe CD1 . 16391 1 453 . 1 1 118 118 PHE CD2 C 13 131.292 0.026 . 3 . . . . 118 Phe CD2 . 16391 1 454 . 1 1 118 118 PHE CE1 C 13 130.501 0.000 . 3 . . . . 118 Phe CE1 . 16391 1 455 . 1 1 118 118 PHE CE2 C 13 130.501 0.000 . 3 . . . . 118 Phe CE2 . 16391 1 456 . 1 1 118 118 PHE CG C 13 139.382 0.208 . 1 . . . . 118 Phe CG . 16391 1 457 . 1 1 118 118 PHE N N 15 121.741 0.180 . 1 . . . . 118 Phe N . 16391 1 458 . 1 1 119 119 HIS C C 13 175.682 0.494 . 1 . . . . 119 His C . 16391 1 459 . 1 1 119 119 HIS CA C 13 58.140 0.213 . 1 . . . . 119 His CA . 16391 1 460 . 1 1 119 119 HIS CB C 13 30.263 0.337 . 1 . . . . 119 His CB . 16391 1 461 . 1 1 119 119 HIS CG C 13 136.888 0.000 . 1 . . . . 119 His CG . 16391 1 462 . 1 1 119 119 HIS N N 15 115.014 0.311 . 1 . . . . 119 His N . 16391 1 463 . 1 1 120 120 ARG C C 13 176.561 0.180 . 1 . . . . 120 Arg C . 16391 1 464 . 1 1 120 120 ARG CA C 13 55.176 0.180 . 1 . . . . 120 Arg CA . 16391 1 465 . 1 1 120 120 ARG CB C 13 33.306 0.269 . 1 . . . . 120 Arg CB . 16391 1 466 . 1 1 120 120 ARG CG C 13 27.417 0.205 . 1 . . . . 120 Arg CG . 16391 1 467 . 1 1 120 120 ARG N N 15 120.621 0.269 . 1 . . . . 120 Arg N . 16391 1 468 . 1 1 121 121 LYS C C 13 175.287 0.114 . 1 . . . . 121 Lys C . 16391 1 469 . 1 1 121 121 LYS CA C 13 54.500 0.174 . 1 . . . . 121 Lys CA . 16391 1 470 . 1 1 121 121 LYS CB C 13 37.330 0.116 . 1 . . . . 121 Lys CB . 16391 1 471 . 1 1 121 121 LYS CG C 13 24.296 0.051 . 1 . . . . 121 Lys CG . 16391 1 472 . 1 1 121 121 LYS N N 15 123.437 0.456 . 1 . . . . 121 Lys N . 16391 1 473 . 1 1 122 122 TYR C C 13 175.499 0.080 . 1 . . . . 122 Tyr C . 16391 1 474 . 1 1 122 122 TYR CA C 13 56.432 0.232 . 1 . . . . 122 Tyr CA . 16391 1 475 . 1 1 122 122 TYR CB C 13 42.156 0.026 . 1 . . . . 122 Tyr CB . 16391 1 476 . 1 1 122 122 TYR CD1 C 13 134.319 0.409 . 3 . . . . 122 Tyr CD1 . 16391 1 477 . 1 1 122 122 TYR CD2 C 13 134.319 0.409 . 3 . . . . 122 Tyr CD2 . 16391 1 478 . 1 1 122 122 TYR CE1 C 13 117.706 0.219 . 3 . . . . 122 Tyr CE1 . 16391 1 479 . 1 1 122 122 TYR CE2 C 13 117.706 0.219 . 3 . . . . 122 Tyr CE2 . 16391 1 480 . 1 1 122 122 TYR CG C 13 128.726 0.123 . 1 . . . . 122 Tyr CG . 16391 1 481 . 1 1 122 122 TYR CZ C 13 159.754 0.359 . 1 . . . . 122 Tyr CZ . 16391 1 482 . 1 1 122 122 TYR N N 15 119.636 0.158 . 1 . . . . 122 Tyr N . 16391 1 483 . 1 1 123 123 ARG C C 13 175.483 0.100 . 1 . . . . 123 Arg C . 16391 1 484 . 1 1 123 123 ARG CA C 13 54.494 0.105 . 1 . . . . 123 Arg CA . 16391 1 485 . 1 1 123 123 ARG CB C 13 32.543 0.123 . 1 . . . . 123 Arg CB . 16391 1 486 . 1 1 123 123 ARG CD C 13 43.122 0.000 . 1 . . . . 123 Arg CD . 16391 1 487 . 1 1 123 123 ARG CG C 13 27.317 0.074 . 1 . . . . 123 Arg CG . 16391 1 488 . 1 1 123 123 ARG N N 15 124.714 0.042 . 1 . . . . 123 Arg N . 16391 1 489 . 1 1 124 124 ILE C C 13 176.598 0.069 . 1 . . . . 124 Ile C . 16391 1 490 . 1 1 124 124 ILE CA C 13 59.367 0.225 . 1 . . . . 124 Ile CA . 16391 1 491 . 1 1 124 124 ILE CB C 13 38.989 0.103 . 1 . . . . 124 Ile CB . 16391 1 492 . 1 1 124 124 ILE CD1 C 13 14.662 0.141 . 1 . . . . 124 Ile CD1 . 16391 1 493 . 1 1 124 124 ILE CG1 C 13 28.745 0.085 . 1 . . . . 124 Ile CG1 . 16391 1 494 . 1 1 124 124 ILE CG2 C 13 17.798 0.163 . 1 . . . . 124 Ile CG2 . 16391 1 495 . 1 1 124 124 ILE N N 15 126.973 0.221 . 1 . . . . 124 Ile N . 16391 1 496 . 1 1 125 125 PRO C C 13 176.705 0.252 . 1 . . . . 125 Pro C . 16391 1 497 . 1 1 125 125 PRO CA C 13 62.407 0.182 . 1 . . . . 125 Pro CA . 16391 1 498 . 1 1 125 125 PRO CB C 13 32.247 0.248 . 1 . . . . 125 Pro CB . 16391 1 499 . 1 1 125 125 PRO CD C 13 50.101 0.216 . 1 . . . . 125 Pro CD . 16391 1 500 . 1 1 125 125 PRO CG C 13 27.700 0.017 . 1 . . . . 125 Pro CG . 16391 1 501 . 1 1 125 125 PRO N N 15 138.427 0.133 . 1 . . . . 125 Pro N . 16391 1 502 . 1 1 126 126 ALA C C 13 177.903 0.154 . 1 . . . . 126 Ala C . 16391 1 503 . 1 1 126 126 ALA CA C 13 54.048 0.159 . 1 . . . . 126 Ala CA . 16391 1 504 . 1 1 126 126 ALA CB C 13 18.804 0.199 . 1 . . . . 126 Ala CB . 16391 1 505 . 1 1 126 126 ALA N N 15 120.615 0.249 . 1 . . . . 126 Ala N . 16391 1 506 . 1 1 127 127 ASP C C 13 174.147 0.130 . 1 . . . . 127 Asp C . 16391 1 507 . 1 1 127 127 ASP CA C 13 52.631 0.254 . 1 . . . . 127 Asp CA . 16391 1 508 . 1 1 127 127 ASP CB C 13 39.225 0.147 . 1 . . . . 127 Asp CB . 16391 1 509 . 1 1 127 127 ASP N N 15 112.440 0.332 . 1 . . . . 127 Asp N . 16391 1 510 . 1 1 128 128 VAL C C 13 174.713 0.133 . 1 . . . . 128 Val C . 16391 1 511 . 1 1 128 128 VAL CA C 13 60.947 0.142 . 1 . . . . 128 Val CA . 16391 1 512 . 1 1 128 128 VAL CB C 13 33.389 0.077 . 1 . . . . 128 Val CB . 16391 1 513 . 1 1 128 128 VAL CG1 C 13 21.829 0.222 . 2 . . . . 128 Val CG1 . 16391 1 514 . 1 1 128 128 VAL CG2 C 13 21.719 0.093 . 2 . . . . 128 Val CG2 . 16391 1 515 . 1 1 128 128 VAL N N 15 119.317 0.224 . 1 . . . . 128 Val N . 16391 1 516 . 1 1 129 129 ASP C C 13 176.976 0.173 . 1 . . . . 129 Asp C . 16391 1 517 . 1 1 129 129 ASP CA C 13 51.045 0.128 . 1 . . . . 129 Asp CA . 16391 1 518 . 1 1 129 129 ASP CB C 13 41.884 0.155 . 1 . . . . 129 Asp CB . 16391 1 519 . 1 1 129 129 ASP CG C 13 179.325 0.058 . 1 . . . . 129 Asp CG . 16391 1 520 . 1 1 129 129 ASP N N 15 126.820 0.168 . 1 . . . . 129 Asp N . 16391 1 521 . 1 1 130 130 PRO C C 13 178.230 0.224 . 1 . . . . 130 Pro C . 16391 1 522 . 1 1 130 130 PRO CA C 13 64.780 0.160 . 1 . . . . 130 Pro CA . 16391 1 523 . 1 1 130 130 PRO CB C 13 33.094 0.180 . 1 . . . . 130 Pro CB . 16391 1 524 . 1 1 130 130 PRO CD C 13 51.582 0.098 . 1 . . . . 130 Pro CD . 16391 1 525 . 1 1 130 130 PRO CG C 13 27.935 0.174 . 1 . . . . 130 Pro CG . 16391 1 526 . 1 1 130 130 PRO N N 15 143.060 0.236 . 1 . . . . 130 Pro N . 16391 1 527 . 1 1 131 131 LEU C C 13 178.645 0.166 . 1 . . . . 131 Leu C . 16391 1 528 . 1 1 131 131 LEU CA C 13 56.665 0.158 . 1 . . . . 131 Leu CA . 16391 1 529 . 1 1 131 131 LEU CB C 13 41.103 0.200 . 1 . . . . 131 Leu CB . 16391 1 530 . 1 1 131 131 LEU CD1 C 13 27.603 0.000 . 2 . . . . 131 Leu CD1 . 16391 1 531 . 1 1 131 131 LEU CD2 C 13 22.718 0.020 . 2 . . . . 131 Leu CD2 . 16391 1 532 . 1 1 131 131 LEU CG C 13 27.302 0.203 . 1 . . . . 131 Leu CG . 16391 1 533 . 1 1 131 131 LEU N N 15 115.512 0.179 . 1 . . . . 131 Leu N . 16391 1 534 . 1 1 132 132 THR C C 13 174.070 0.081 . 1 . . . . 132 Thr C . 16391 1 535 . 1 1 132 132 THR CA C 13 60.996 0.185 . 1 . . . . 132 Thr CA . 16391 1 536 . 1 1 132 132 THR CB C 13 69.376 0.173 . 1 . . . . 132 Thr CB . 16391 1 537 . 1 1 132 132 THR CG2 C 13 22.305 0.176 . 1 . . . . 132 Thr CG2 . 16391 1 538 . 1 1 132 132 THR N N 15 106.454 0.171 . 1 . . . . 132 Thr N . 16391 1 539 . 1 1 133 133 ILE C C 13 176.209 0.169 . 1 . . . . 133 Ile C . 16391 1 540 . 1 1 133 133 ILE CA C 13 60.578 0.270 . 1 . . . . 133 Ile CA . 16391 1 541 . 1 1 133 133 ILE CB C 13 37.739 0.413 . 1 . . . . 133 Ile CB . 16391 1 542 . 1 1 133 133 ILE CD1 C 13 13.525 0.157 . 1 . . . . 133 Ile CD1 . 16391 1 543 . 1 1 133 133 ILE CG1 C 13 27.437 0.118 . 1 . . . . 133 Ile CG1 . 16391 1 544 . 1 1 133 133 ILE CG2 C 13 18.467 0.039 . 1 . . . . 133 Ile CG2 . 16391 1 545 . 1 1 133 133 ILE N N 15 121.898 0.119 . 1 . . . . 133 Ile N . 16391 1 546 . 1 1 134 134 THR C C 13 172.917 0.297 . 1 . . . . 134 Thr C . 16391 1 547 . 1 1 134 134 THR CA C 13 60.141 0.219 . 1 . . . . 134 Thr CA . 16391 1 548 . 1 1 134 134 THR CB C 13 72.504 0.094 . 1 . . . . 134 Thr CB . 16391 1 549 . 1 1 134 134 THR CG2 C 13 21.873 0.015 . 1 . . . . 134 Thr CG2 . 16391 1 550 . 1 1 134 134 THR N N 15 117.244 0.203 . 1 . . . . 134 Thr N . 16391 1 551 . 1 1 135 135 SER C C 13 173.362 0.174 . 1 . . . . 135 Ser C . 16391 1 552 . 1 1 135 135 SER CA C 13 56.908 0.182 . 1 . . . . 135 Ser CA . 16391 1 553 . 1 1 135 135 SER CB C 13 66.905 0.289 . 1 . . . . 135 Ser CB . 16391 1 554 . 1 1 135 135 SER N N 15 112.061 0.283 . 1 . . . . 135 Ser N . 16391 1 555 . 1 1 136 136 SER C C 13 171.614 0.162 . 1 . . . . 136 Ser C . 16391 1 556 . 1 1 136 136 SER CA C 13 56.679 0.146 . 1 . . . . 136 Ser CA . 16391 1 557 . 1 1 136 136 SER CB C 13 66.447 0.204 . 1 . . . . 136 Ser CB . 16391 1 558 . 1 1 136 136 SER N N 15 118.276 0.163 . 1 . . . . 136 Ser N . 16391 1 559 . 1 1 137 137 LEU C C 13 176.130 0.220 . 1 . . . . 137 Leu C . 16391 1 560 . 1 1 137 137 LEU CA C 13 52.926 0.183 . 1 . . . . 137 Leu CA . 16391 1 561 . 1 1 137 137 LEU CB C 13 43.685 0.275 . 1 . . . . 137 Leu CB . 16391 1 562 . 1 1 137 137 LEU CD1 C 13 23.473 0.000 . 2 . . . . 137 Leu CD1 . 16391 1 563 . 1 1 137 137 LEU CD2 C 13 27.219 0.238 . 2 . . . . 137 Leu CD2 . 16391 1 564 . 1 1 137 137 LEU CG C 13 26.976 0.037 . 1 . . . . 137 Leu CG . 16391 1 565 . 1 1 137 137 LEU N N 15 122.926 0.199 . 1 . . . . 137 Leu N . 16391 1 566 . 1 1 138 138 SER C C 13 177.257 0.096 . 1 . . . . 138 Ser C . 16391 1 567 . 1 1 138 138 SER CA C 13 57.349 0.236 . 1 . . . . 138 Ser CA . 16391 1 568 . 1 1 138 138 SER CB C 13 65.551 0.198 . 1 . . . . 138 Ser CB . 16391 1 569 . 1 1 138 138 SER N N 15 123.161 0.125 . 1 . . . . 138 Ser N . 16391 1 570 . 1 1 139 139 SER C C 13 175.107 0.152 . 1 . . . . 139 Ser C . 16391 1 571 . 1 1 139 139 SER CA C 13 61.022 0.094 . 1 . . . . 139 Ser CA . 16391 1 572 . 1 1 139 139 SER CB C 13 62.693 0.181 . 1 . . . . 139 Ser CB . 16391 1 573 . 1 1 139 139 SER N N 15 117.414 0.247 . 1 . . . . 139 Ser N . 16391 1 574 . 1 1 140 140 ASP C C 13 176.327 0.553 . 1 . . . . 140 Asp C . 16391 1 575 . 1 1 140 140 ASP CA C 13 52.800 0.137 . 1 . . . . 140 Asp CA . 16391 1 576 . 1 1 140 140 ASP CB C 13 39.811 0.172 . 1 . . . . 140 Asp CB . 16391 1 577 . 1 1 140 140 ASP CG C 13 179.977 0.006 . 1 . . . . 140 Asp CG . 16391 1 578 . 1 1 140 140 ASP N N 15 116.736 0.331 . 1 . . . . 140 Asp N . 16391 1 579 . 1 1 141 141 GLY C C 13 172.169 0.143 . 1 . . . . 141 Gly C . 16391 1 580 . 1 1 141 141 GLY CA C 13 47.343 0.232 . 1 . . . . 141 Gly CA . 16391 1 581 . 1 1 141 141 GLY N N 15 107.079 0.332 . 1 . . . . 141 Gly N . 16391 1 582 . 1 1 142 142 VAL C C 13 176.611 0.167 . 1 . . . . 142 Val C . 16391 1 583 . 1 1 142 142 VAL CA C 13 61.295 0.195 . 1 . . . . 142 Val CA . 16391 1 584 . 1 1 142 142 VAL CB C 13 32.355 0.133 . 1 . . . . 142 Val CB . 16391 1 585 . 1 1 142 142 VAL CG1 C 13 21.048 0.008 . 2 . . . . 142 Val CG1 . 16391 1 586 . 1 1 142 142 VAL CG2 C 13 20.998 0.000 . 2 . . . . 142 Val CG2 . 16391 1 587 . 1 1 142 142 VAL N N 15 117.116 0.173 . 1 . . . . 142 Val N . 16391 1 588 . 1 1 143 143 LEU C C 13 174.882 0.163 . 1 . . . . 143 Leu C . 16391 1 589 . 1 1 143 143 LEU CA C 13 53.849 0.144 . 1 . . . . 143 Leu CA . 16391 1 590 . 1 1 143 143 LEU CB C 13 45.390 0.181 . 1 . . . . 143 Leu CB . 16391 1 591 . 1 1 143 143 LEU CD1 C 13 27.760 0.167 . 2 . . . . 143 Leu CD1 . 16391 1 592 . 1 1 143 143 LEU CD2 C 13 24.659 0.044 . 2 . . . . 143 Leu CD2 . 16391 1 593 . 1 1 143 143 LEU CG C 13 27.515 0.116 . 1 . . . . 143 Leu CG . 16391 1 594 . 1 1 143 143 LEU N N 15 134.795 0.113 . 1 . . . . 143 Leu N . 16391 1 595 . 1 1 144 144 THR C C 13 174.923 0.201 . 1 . . . . 144 Thr C . 16391 1 596 . 1 1 144 144 THR CA C 13 61.233 0.195 . 1 . . . . 144 Thr CA . 16391 1 597 . 1 1 144 144 THR CB C 13 71.014 0.131 . 1 . . . . 144 Thr CB . 16391 1 598 . 1 1 144 144 THR CG2 C 13 21.947 0.085 . 1 . . . . 144 Thr CG2 . 16391 1 599 . 1 1 144 144 THR N N 15 124.186 0.209 . 1 . . . . 144 Thr N . 16391 1 600 . 1 1 145 145 VAL C C 13 174.525 0.151 . 1 . . . . 145 Val C . 16391 1 601 . 1 1 145 145 VAL CA C 13 61.313 0.122 . 1 . . . . 145 Val CA . 16391 1 602 . 1 1 145 145 VAL CB C 13 32.931 0.168 . 1 . . . . 145 Val CB . 16391 1 603 . 1 1 145 145 VAL CG1 C 13 22.081 0.211 . 2 . . . . 145 Val CG1 . 16391 1 604 . 1 1 145 145 VAL CG2 C 13 20.135 0.156 . 2 . . . . 145 Val CG2 . 16391 1 605 . 1 1 145 145 VAL N N 15 127.603 0.125 . 1 . . . . 145 Val N . 16391 1 606 . 1 1 146 146 ASN C C 13 173.849 0.249 . 1 . . . . 146 Asn C . 16391 1 607 . 1 1 146 146 ASN CA C 13 52.176 0.195 . 1 . . . . 146 Asn CA . 16391 1 608 . 1 1 146 146 ASN CB C 13 43.428 0.195 . 1 . . . . 146 Asn CB . 16391 1 609 . 1 1 146 146 ASN CG C 13 177.403 0.000 . 1 . . . . 146 Asn CG . 16391 1 610 . 1 1 146 146 ASN N N 15 122.162 0.195 . 1 . . . . 146 Asn N . 16391 1 611 . 1 1 147 147 GLY C C 13 169.598 0.121 . 1 . . . . 147 Gly C . 16391 1 612 . 1 1 147 147 GLY CA C 13 45.400 0.233 . 1 . . . . 147 Gly CA . 16391 1 613 . 1 1 147 147 GLY N N 15 105.862 0.243 . 1 . . . . 147 Gly N . 16391 1 614 . 1 1 148 148 PRO C C 13 176.251 0.062 . 1 . . . . 148 Pro C . 16391 1 615 . 1 1 148 148 PRO CA C 13 62.268 0.107 . 1 . . . . 148 Pro CA . 16391 1 616 . 1 1 148 148 PRO CB C 13 32.631 0.073 . 1 . . . . 148 Pro CB . 16391 1 617 . 1 1 148 148 PRO CD C 13 50.083 0.200 . 1 . . . . 148 Pro CD . 16391 1 618 . 1 1 148 148 PRO CG C 13 27.980 0.131 . 1 . . . . 148 Pro CG . 16391 1 619 . 1 1 148 148 PRO N N 15 134.725 0.306 . 1 . . . . 148 Pro N . 16391 1 620 . 1 1 149 149 ARG C C 13 177.208 0.000 . 1 . . . . 149 Arg C . 16391 1 621 . 1 1 149 149 ARG CA C 13 54.878 0.101 . 1 . . . . 149 Arg CA . 16391 1 622 . 1 1 149 149 ARG CG C 13 27.507 0.000 . 1 . . . . 149 Arg CG . 16391 1 623 . 1 1 149 149 ARG N N 15 123.287 0.147 . 1 . . . . 149 Arg N . 16391 1 624 . 1 1 150 150 LYS C C 13 176.469 0.032 . 1 . . . . 150 Lys C . 16391 1 625 . 1 1 150 150 LYS CA C 13 54.570 0.170 . 1 . . . . 150 Lys CA . 16391 1 626 . 1 1 150 150 LYS CG C 13 25.703 0.006 . 1 . . . . 150 Lys CG . 16391 1 627 . 1 1 151 151 GLN CA C 13 54.535 0.000 . 1 . . . . 151 Gln CA . 16391 1 628 . 1 1 151 151 GLN N N 15 120.528 0.026 . 1 . . . . 151 Gln N . 16391 1 629 . 1 1 152 152 VAL CA C 13 59.736 0.106 . 1 . . . . 152 Val CA . 16391 1 630 . 1 1 152 152 VAL CB C 13 31.994 0.000 . 1 . . . . 152 Val CB . 16391 1 631 . 1 1 152 152 VAL N N 15 118.505 0.306 . 1 . . . . 152 Val N . 16391 1 632 . 1 1 153 153 SER C C 13 172.885 0.000 . 1 . . . . 153 Ser C . 16391 1 633 . 1 1 153 153 SER CA C 13 57.185 0.000 . 1 . . . . 153 Ser CA . 16391 1 634 . 1 1 153 153 SER CB C 13 65.985 0.000 . 1 . . . . 153 Ser CB . 16391 1 635 . 1 1 154 154 GLY CA C 13 43.305 0.060 . 1 . . . . 154 Gly CA . 16391 1 636 . 1 1 154 154 GLY N N 15 111.706 0.056 . 1 . . . . 154 Gly N . 16391 1 637 . 1 1 155 155 PRO CA C 13 61.459 0.360 . 1 . . . . 155 Pro CA . 16391 1 638 . 1 1 155 155 PRO CB C 13 32.343 0.031 . 1 . . . . 155 Pro CB . 16391 1 639 . 1 1 155 155 PRO CD C 13 49.673 0.032 . 1 . . . . 155 Pro CD . 16391 1 640 . 1 1 155 155 PRO N N 15 131.585 0.065 . 1 . . . . 155 Pro N . 16391 1 641 . 1 1 156 156 GLU CA C 13 56.789 0.123 . 1 . . . . 156 Glu CA . 16391 1 642 . 1 1 156 156 GLU CG C 13 35.538 0.000 . 1 . . . . 156 Glu CG . 16391 1 643 . 1 1 156 156 GLU N N 15 117.198 0.229 . 1 . . . . 156 Glu N . 16391 1 644 . 1 1 158 158 THR C C 13 175.991 0.327 . 1 . . . . 158 Thr C . 16391 1 645 . 1 1 158 158 THR CA C 13 62.782 0.283 . 1 . . . . 158 Thr CA . 16391 1 646 . 1 1 158 158 THR CB C 13 68.915 0.119 . 1 . . . . 158 Thr CB . 16391 1 647 . 1 1 159 159 ILE C C 13 177.030 0.099 . 1 . . . . 159 Ile C . 16391 1 648 . 1 1 159 159 ILE CA C 13 57.758 0.219 . 1 . . . . 159 Ile CA . 16391 1 649 . 1 1 159 159 ILE CB C 13 37.430 0.237 . 1 . . . . 159 Ile CB . 16391 1 650 . 1 1 159 159 ILE CD1 C 13 11.005 0.427 . 1 . . . . 159 Ile CD1 . 16391 1 651 . 1 1 159 159 ILE CG1 C 13 27.168 0.194 . 1 . . . . 159 Ile CG1 . 16391 1 652 . 1 1 159 159 ILE CG2 C 13 17.276 0.174 . 1 . . . . 159 Ile CG2 . 16391 1 653 . 1 1 159 159 ILE N N 15 122.942 0.332 . 1 . . . . 159 Ile N . 16391 1 654 . 1 1 160 160 PRO C C 13 176.572 0.297 . 1 . . . . 160 Pro C . 16391 1 655 . 1 1 160 160 PRO CA C 13 62.789 0.076 . 1 . . . . 160 Pro CA . 16391 1 656 . 1 1 160 160 PRO CB C 13 31.894 0.000 . 1 . . . . 160 Pro CB . 16391 1 657 . 1 1 160 160 PRO CD C 13 50.438 0.063 . 1 . . . . 160 Pro CD . 16391 1 658 . 1 1 160 160 PRO CG C 13 28.066 0.000 . 1 . . . . 160 Pro CG . 16391 1 659 . 1 1 160 160 PRO N N 15 135.613 0.426 . 1 . . . . 160 Pro N . 16391 1 660 . 1 1 161 161 ILE C C 13 177.991 0.073 . 1 . . . . 161 Ile C . 16391 1 661 . 1 1 161 161 ILE CA C 13 60.801 0.170 . 1 . . . . 161 Ile CA . 16391 1 662 . 1 1 161 161 ILE CB C 13 38.938 0.227 . 1 . . . . 161 Ile CB . 16391 1 663 . 1 1 161 161 ILE CD1 C 13 14.610 0.386 . 1 . . . . 161 Ile CD1 . 16391 1 664 . 1 1 161 161 ILE CG1 C 13 26.106 0.080 . 1 . . . . 161 Ile CG1 . 16391 1 665 . 1 1 161 161 ILE CG2 C 13 18.945 0.213 . 1 . . . . 161 Ile CG2 . 16391 1 666 . 1 1 161 161 ILE N N 15 123.620 0.341 . 1 . . . . 161 Ile N . 16391 1 667 . 1 1 162 162 THR C C 13 174.289 0.166 . 1 . . . . 162 Thr C . 16391 1 668 . 1 1 162 162 THR CA C 13 62.967 0.387 . 1 . . . . 162 Thr CA . 16391 1 669 . 1 1 162 162 THR CB C 13 69.140 0.160 . 1 . . . . 162 Thr CB . 16391 1 670 . 1 1 162 162 THR N N 15 122.121 0.203 . 1 . . . . 162 Thr N . 16391 1 671 . 1 1 163 163 ARG CA C 13 54.382 0.177 . 1 . . . . 163 Arg CA . 16391 1 672 . 1 1 163 163 ARG CB C 13 34.233 0.046 . 1 . . . . 163 Arg CB . 16391 1 673 . 1 1 163 163 ARG N N 15 129.412 0.361 . 1 . . . . 163 Arg N . 16391 1 stop_ save_