data_17536 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17536 _Entry.Title ; Molecular Determinants of Paralogue-Specific SUMO-SIM Recognition ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-20 _Entry.Accession_date 2011-03-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Andrew Namanja . . . 17536 2 Yi-Jia Li . . . 17536 3 Yang Su . . . 17536 4 Steven Wong . . . 17536 5 Jingjun Lu . . . 17536 6 Loren Colson . . . 17536 7 Chenggang Wu . . . 17536 8 Shawn Li . . . 17536 9 Yuan Chen . . . 17536 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17536 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 17536 'post-translational modification' . 17536 'protein-protein interaction' . 17536 RanBP2 . 17536 SIM . 17536 SUMO . 17536 'SUMO binding motif' . 17536 ubiquitin . 17536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 225 17536 '15N chemical shifts' 92 17536 '1H chemical shifts' 198 17536 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 . . 2012-03-08 2011-03-20 update BMRB 'update entry citation' 17536 1 . . 2011-12-14 2011-03-20 original author 'original release' 17536 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2ASQ 'SUMO-SIM complex' 17536 PDB 2LAS 'BMRB Entry Tracking System' 17536 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17536 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22147707 _Citation.Full_citation . _Citation.Title 'Insights into High Affinity Small Ubiquitin-like Modifier (SUMO) Recognition by SUMO-interacting Motifs (SIMs) Revealed by a Combination of NMR and Peptide Array Analysis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _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 3231 _Citation.Page_last 3240 _Citation.Year 2012 _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 Andrew Namanja . T. . 17536 1 2 Yi-Jia Li . . . 17536 1 3 Yang Su . . . 17536 1 4 Steven Wong . . . 17536 1 5 Jingjun Lu . . . 17536 1 6 Loren Colson . T. . 17536 1 7 Chenggang Wu . . . 17536 1 8 Shawn Li . S.C. . 17536 1 9 Yuan Chen . . . 17536 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17536 _Assembly.ID 1 _Assembly.Name 'Complex of SUMO1 with RanBP2 M-IR2 SIM peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SUMO1 1 $SUMO1 A . yes native no no . . . 17536 1 2 M-IR2 2 $M-IR2 B . yes native no no . . . 17536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUMO1 _Entity.Sf_category entity _Entity.Sf_framecode SUMO1 _Entity.Entry_ID 17536 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SUMO1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSDQEAKPSTEDLGDKKEGE YIKLKVIGQDSSEIHFKVKM TTHLKKLKESYCQRQGVPMN SLRFLFEGQRIADNHTPKEL GMEEEDVIEVYQEQTGG ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9099.442 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16611 . SUMO1 . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 2 no BMRB 25299 . entity . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 3 no PDB 1A5R . "Structure Determination Of The Small Ubiquitin-Related Modifier Sumo-1, Nmr, 10 Structures" . . . . . 100.00 103 100.00 100.00 1.98e-63 . . . . 17536 1 4 no PDB 1TGZ . "Structure Of Human Senp2 In Complex With Sumo-1" . . . . . 82.47 80 100.00 100.00 1.67e-50 . . . . 17536 1 5 no PDB 1WYW . "Crystal Structure Of Sumo1-Conjugated Thymine Dna Glycosylase" . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 6 no PDB 1Y8R . "Sumo E1 Activating Enzyme Sae1-Sae2-Sumo1-Mg-Atp Complex" . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 7 no PDB 1Z5S . "Crystal Structure Of A Complex Between Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" . . . . . 82.47 82 100.00 100.00 1.89e-50 . . . . 17536 1 8 no PDB 2ASQ . "Solution Structure Of Sumo-1 In Complex With A Sumo-Binding Motif (Sbm)" . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 9 no PDB 2BF8 . "Crystal Structure Of Sumo Modified Ubiquitin Conjugating Enzyme E2-25k" . . . . . 79.38 77 100.00 100.00 1.83e-48 . . . . 17536 1 10 no PDB 2G4D . "Crystal Structure Of Human Senp1 Mutant (C603s) In Complex With Sumo-1" . . . . . 80.41 78 100.00 100.00 4.19e-49 . . . . 17536 1 11 no PDB 2IO2 . "Crystal Structure Of Human Senp2 In Complex With Rangap1-sumo-1" . . . . . 82.47 82 100.00 100.00 1.89e-50 . . . . 17536 1 12 no PDB 2IY0 . "Senp1 (Mutant) Sumo1 Rangap" . . . . . 80.41 82 100.00 100.00 3.53e-49 . . . . 17536 1 13 no PDB 2IY1 . "Senp1 (Mutant) Full Length Sumo1" . . . . . 80.41 83 100.00 100.00 4.52e-49 . . . . 17536 1 14 no PDB 2KQS . "Phosphorylation Of Sumo-interacting Motif By Ck2 Enhances Daxx Sumo Binding Activity" . . . . . 100.00 99 100.00 100.00 1.93e-63 . . . . 17536 1 15 no PDB 2LAS . "Molecular Determinants Of Paralogue-Specific Sumo-Sim Recognition" . . . . . 80.41 78 100.00 100.00 4.19e-49 . . . . 17536 1 16 no PDB 2MW5 . "Backbone Fold Of Human Small Ubiquitin Like Modifier Protein-1 (sumo- 1) Based On Prot3d-nmr Approach" . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 17 no PDB 2PE6 . "Non-Covalent Complex Between Human Sumo-1 And Human Ubc9" . . . . . 100.00 97 100.00 100.00 1.59e-63 . . . . 17536 1 18 no PDB 2UYZ . "Non-Covalent Complex Between Ubc9 And Sumo1" . . . . . 80.41 79 100.00 100.00 3.82e-49 . . . . 17536 1 19 no PDB 2VRR . "Structure Of Sumo Modified Ubc9" . . . . . 80.41 79 100.00 100.00 3.82e-49 . . . . 17536 1 20 no PDB 3KYC . "Human Sumo E1 Complex With A Sumo1-Amp Mimic" . . . . . 100.00 97 98.97 98.97 1.72e-62 . . . . 17536 1 21 no PDB 3KYD . "Human Sumo E1~sumo1-amp Tetrahedral Intermediate Mimic" . . . . . 98.97 115 98.96 98.96 1.18e-61 . . . . 17536 1 22 no PDB 3RZW . "Crystal Structure Of The Monobody Ysmb-9 Bound To Human Sumo1" . . . . . 100.00 99 98.97 98.97 2.08e-62 . . . . 17536 1 23 no PDB 3UIP . "Complex Between Human Rangap1-sumo1, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" . . . . . 82.47 80 100.00 100.00 1.67e-50 . . . . 17536 1 24 no PDB 4WJN . "Crystal Structure Of Sumo1 In Complex With Phosphorylated Pml" . . . . . 83.51 83 98.77 98.77 4.90e-50 . . . . 17536 1 25 no PDB 4WJO . "Crystal Structure Of Sumo1 In Complex With Pml" . . . . . 83.51 83 98.77 98.77 4.90e-50 . . . . 17536 1 26 no PDB 4WJP . "Crystal Structure Of Sumo1 In Complex With Phosphorylated Daxx" . . . . . 83.51 83 98.77 98.77 4.90e-50 . . . . 17536 1 27 no PDB 4WJQ . "Crystal Structure Of Sumo1 In Complex With Daxx" . . . . . 83.51 83 98.77 98.77 4.90e-50 . . . . 17536 1 28 no DBJ BAB22172 . "unnamed protein product [Mus musculus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 29 no DBJ BAB27379 . "unnamed protein product [Mus musculus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 30 no DBJ BAB93477 . "ubiquitin-homology domain protein PIC1 [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 31 no DBJ BAC40739 . "unnamed protein product [Mus musculus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 32 no DBJ BAE35024 . "unnamed protein product [Mus musculus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 33 no EMBL CAA67898 . "SMT3C protein [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 34 no EMBL CAG31129 . "hypothetical protein RCJMB04_2j18 [Gallus gallus]" . . . . . 100.00 101 97.94 97.94 3.34e-62 . . . . 17536 1 35 no EMBL CAG46944 . "UBL1 [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 36 no EMBL CAG46953 . "UBL1 [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 37 no EMBL CAH92616 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 38 no GB AAB39999 . "sentrin [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 39 no GB AAB40388 . "ubiquitin-homology domain protein PIC1 [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 40 no GB AAB40390 . "gap modifying protein 1 [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 41 no GB AAC39959 . "ubiquitin-homology domain protein [Mus musculus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 42 no GB AAC50733 . "similar to ubiquitin and to yeast Smt3p (suppressor of MIF2); Method: conceptual translation supplied by author [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 43 no REF NP_001005781 . "small ubiquitin-related modifier 1 isoform a precursor [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 44 no REF NP_001005782 . "small ubiquitin-related modifier 1 isoform b precursor [Homo sapiens]" . . . . . 71.13 76 100.00 100.00 1.23e-42 . . . . 17536 1 45 no REF NP_001009672 . "small ubiquitin-related modifier 1 precursor [Rattus norvegicus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 46 no REF NP_001030535 . "small ubiquitin-related modifier 1 precursor [Bos taurus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 47 no REF NP_001106146 . "small ubiquitin-related modifier 1 precursor [Sus scrofa]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 48 no SP A7WLH8 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 49 no SP P63165 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=GAP-modifying protein 1; Short=GMP1; AltName: Ful" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 50 no SP P63166 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=SMT3 homolog 3; AltName: Full=Ubiquitin-homology " . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 51 no SP Q2EF74 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" . . . . . 100.00 101 100.00 100.00 1.43e-63 . . . . 17536 1 52 no SP Q5E9D1 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 1 53 no TPG DAA32560 . "TPA: small ubiquitin-related modifier 1 precursor [Bos taurus]" . . . . . 100.00 101 100.00 100.00 1.33e-63 . . . . 17536 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 . 17536 1 2 . SER . 17536 1 3 . ASP . 17536 1 4 . GLN . 17536 1 5 . GLU . 17536 1 6 . ALA . 17536 1 7 . LYS . 17536 1 8 . PRO . 17536 1 9 . SER . 17536 1 10 . THR . 17536 1 11 . GLU . 17536 1 12 . ASP . 17536 1 13 . LEU . 17536 1 14 . GLY . 17536 1 15 . ASP . 17536 1 16 . LYS . 17536 1 17 . LYS . 17536 1 18 . GLU . 17536 1 19 . GLY . 17536 1 20 . GLU . 17536 1 21 . TYR . 17536 1 22 . ILE . 17536 1 23 . LYS . 17536 1 24 . LEU . 17536 1 25 . LYS . 17536 1 26 . VAL . 17536 1 27 . ILE . 17536 1 28 . GLY . 17536 1 29 . GLN . 17536 1 30 . ASP . 17536 1 31 . SER . 17536 1 32 . SER . 17536 1 33 . GLU . 17536 1 34 . ILE . 17536 1 35 . HIS . 17536 1 36 . PHE . 17536 1 37 . LYS . 17536 1 38 . VAL . 17536 1 39 . LYS . 17536 1 40 . MET . 17536 1 41 . THR . 17536 1 42 . THR . 17536 1 43 . HIS . 17536 1 44 . LEU . 17536 1 45 . LYS . 17536 1 46 . LYS . 17536 1 47 . LEU . 17536 1 48 . LYS . 17536 1 49 . GLU . 17536 1 50 . SER . 17536 1 51 . TYR . 17536 1 52 . CYS . 17536 1 53 . GLN . 17536 1 54 . ARG . 17536 1 55 . GLN . 17536 1 56 . GLY . 17536 1 57 . VAL . 17536 1 58 . PRO . 17536 1 59 . MET . 17536 1 60 . ASN . 17536 1 61 . SER . 17536 1 62 . LEU . 17536 1 63 . ARG . 17536 1 64 . PHE . 17536 1 65 . LEU . 17536 1 66 . PHE . 17536 1 67 . GLU . 17536 1 68 . GLY . 17536 1 69 . GLN . 17536 1 70 . ARG . 17536 1 71 . ILE . 17536 1 72 . ALA . 17536 1 73 . ASP . 17536 1 74 . ASN . 17536 1 75 . HIS . 17536 1 76 . THR . 17536 1 77 . PRO . 17536 1 78 . LYS . 17536 1 79 . GLU . 17536 1 80 . LEU . 17536 1 81 . GLY . 17536 1 82 . MET . 17536 1 83 . GLU . 17536 1 84 . GLU . 17536 1 85 . GLU . 17536 1 86 . ASP . 17536 1 87 . VAL . 17536 1 88 . ILE . 17536 1 89 . GLU . 17536 1 90 . VAL . 17536 1 91 . TYR . 17536 1 92 . GLN . 17536 1 93 . GLU . 17536 1 94 . GLN . 17536 1 95 . THR . 17536 1 96 . GLY . 17536 1 97 . GLY . 17536 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 17536 1 . SER 2 2 17536 1 . ASP 3 3 17536 1 . GLN 4 4 17536 1 . GLU 5 5 17536 1 . ALA 6 6 17536 1 . LYS 7 7 17536 1 . PRO 8 8 17536 1 . SER 9 9 17536 1 . THR 10 10 17536 1 . GLU 11 11 17536 1 . ASP 12 12 17536 1 . LEU 13 13 17536 1 . GLY 14 14 17536 1 . ASP 15 15 17536 1 . LYS 16 16 17536 1 . LYS 17 17 17536 1 . GLU 18 18 17536 1 . GLY 19 19 17536 1 . GLU 20 20 17536 1 . TYR 21 21 17536 1 . ILE 22 22 17536 1 . LYS 23 23 17536 1 . LEU 24 24 17536 1 . LYS 25 25 17536 1 . VAL 26 26 17536 1 . ILE 27 27 17536 1 . GLY 28 28 17536 1 . GLN 29 29 17536 1 . ASP 30 30 17536 1 . SER 31 31 17536 1 . SER 32 32 17536 1 . GLU 33 33 17536 1 . ILE 34 34 17536 1 . HIS 35 35 17536 1 . PHE 36 36 17536 1 . LYS 37 37 17536 1 . VAL 38 38 17536 1 . LYS 39 39 17536 1 . MET 40 40 17536 1 . THR 41 41 17536 1 . THR 42 42 17536 1 . HIS 43 43 17536 1 . LEU 44 44 17536 1 . LYS 45 45 17536 1 . LYS 46 46 17536 1 . LEU 47 47 17536 1 . LYS 48 48 17536 1 . GLU 49 49 17536 1 . SER 50 50 17536 1 . TYR 51 51 17536 1 . CYS 52 52 17536 1 . GLN 53 53 17536 1 . ARG 54 54 17536 1 . GLN 55 55 17536 1 . GLY 56 56 17536 1 . VAL 57 57 17536 1 . PRO 58 58 17536 1 . MET 59 59 17536 1 . ASN 60 60 17536 1 . SER 61 61 17536 1 . LEU 62 62 17536 1 . ARG 63 63 17536 1 . PHE 64 64 17536 1 . LEU 65 65 17536 1 . PHE 66 66 17536 1 . GLU 67 67 17536 1 . GLY 68 68 17536 1 . GLN 69 69 17536 1 . ARG 70 70 17536 1 . ILE 71 71 17536 1 . ALA 72 72 17536 1 . ASP 73 73 17536 1 . ASN 74 74 17536 1 . HIS 75 75 17536 1 . THR 76 76 17536 1 . PRO 77 77 17536 1 . LYS 78 78 17536 1 . GLU 79 79 17536 1 . LEU 80 80 17536 1 . GLY 81 81 17536 1 . MET 82 82 17536 1 . GLU 83 83 17536 1 . GLU 84 84 17536 1 . GLU 85 85 17536 1 . ASP 86 86 17536 1 . VAL 87 87 17536 1 . ILE 88 88 17536 1 . GLU 89 89 17536 1 . VAL 90 90 17536 1 . TYR 91 91 17536 1 . GLN 92 92 17536 1 . GLU 93 93 17536 1 . GLN 94 94 17536 1 . THR 95 95 17536 1 . GLY 96 96 17536 1 . GLY 97 97 17536 1 stop_ save_ save_M-IR2 _Entity.Sf_category entity _Entity.Sf_framecode M-IR2 _Entity.Entry_ID 17536 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name M-IR2_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DNEIEVIIVWEKK _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1616.870 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2705 ASP . 17536 2 2 2706 ASN . 17536 2 3 2707 GLU . 17536 2 4 2708 ILE . 17536 2 5 2709 GLU . 17536 2 6 2710 VAL . 17536 2 7 2711 ILE . 17536 2 8 2712 ILE . 17536 2 9 2713 VAL . 17536 2 10 2714 TRP . 17536 2 11 2715 GLU . 17536 2 12 2716 LYS . 17536 2 13 2717 LYS . 17536 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 17536 2 . ASN 2 2 17536 2 . GLU 3 3 17536 2 . ILE 4 4 17536 2 . GLU 5 5 17536 2 . VAL 6 6 17536 2 . ILE 7 7 17536 2 . ILE 8 8 17536 2 . VAL 9 9 17536 2 . TRP 10 10 17536 2 . GLU 11 11 17536 2 . LYS 12 12 17536 2 . LYS 13 13 17536 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17536 _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 $SUMO1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17536 1 2 2 $M-IR2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17536 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 17536 _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 $SUMO1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET11 . . . . . . 17536 1 2 2 $M-IR2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17536 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17536 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 SUMO1 '[U-13C; U-15N; U-2H]' . . 1 $SUMO1 . . 0.5 . . mM . . . . 17536 1 2 'M-IR2 peptide' 'natural abundance' . . 2 $M-IR2 . . 1.0 . . mM . . . . 17536 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17536 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17536 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17536 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 SUMO1 '[U-15N]; perdeuterated' . . 1 $SUMO1 . . 0.5 . . mM . . . . 17536 2 2 'M-IR2 peptide' 'natural abundance' . . 2 $M-IR2 . . 0.6 . . mM . . . . 17536 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17536 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17536 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17536 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 SUMO1 '[U-15N; U-2H]' . . 1 $SUMO1 . . 0.6 . . mM . . . . 17536 3 2 'M-IR2 peptide' 'natural abundance' . . 2 $M-IR2 . . 0.4 . . mM . . . . 17536 3 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17536 3 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 17536 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 17536 1 pressure 1 . atm 17536 1 temperature 298 . K 17536 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17536 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 17536 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17536 1 processing 17536 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17536 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17536 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17536 2 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 17536 _Software.ID 3 _Software.Name HADDOCK _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 17536 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17536 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17536 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17536 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 17536 4 refinement 17536 4 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 17536 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17536 _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 . 600 'cryogenic probe' . . 17536 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 17536 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 2 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 6 '3D 15N-edited NOESYHSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 1 13 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17536 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 17536 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17536 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . . . . . 17536 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17536 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 17536 _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 . _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 1H-15N HSQC' . . . 17536 1 2 '3D HN(CO)CACB' . . . 17536 1 3 '3D HNCACB' . . . 17536 1 6 '3D 15N-edited NOESYHSQC' . . . 17536 1 7 '2D 1H-1H TOCSY' . . . 17536 1 9 '2D 1H-13C HSQC aliphatic' . . . 17536 1 10 '2D 1H-13C HSQC aromatic' . . . 17536 1 11 '2D 1H-1H TOCSY' . . . 17536 1 13 '2D 1H-13C HSQC-TOCSY' . . . 17536 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 55.302 0.010 . 1 . . . . 1 MET CA . 17536 1 2 . 1 1 1 1 MET CB C 13 31.712 0.186 . 1 . . . . 1 MET CB . 17536 1 3 . 1 1 2 2 SER H H 1 8.403 0.003 . 1 . . . . 2 SER H . 17536 1 4 . 1 1 2 2 SER CA C 13 58.021 0.043 . 1 . . . . 2 SER CA . 17536 1 5 . 1 1 2 2 SER CB C 13 63.127 0.053 . 1 . . . . 2 SER CB . 17536 1 6 . 1 1 2 2 SER N N 15 116.863 0.038 . 1 . . . . 2 SER N . 17536 1 7 . 1 1 3 3 ASP H H 1 8.416 0.004 . 1 . . . . 3 ASP H . 17536 1 8 . 1 1 3 3 ASP CA C 13 54.245 0.192 . 1 . . . . 3 ASP CA . 17536 1 9 . 1 1 3 3 ASP CB C 13 40.137 0.104 . 1 . . . . 3 ASP CB . 17536 1 10 . 1 1 3 3 ASP N N 15 122.150 0.141 . 1 . . . . 3 ASP N . 17536 1 11 . 1 1 4 4 GLN H H 1 8.240 0.003 . 1 . . . . 4 GLN H . 17536 1 12 . 1 1 4 4 GLN CA C 13 55.591 0.012 . 1 . . . . 4 GLN CA . 17536 1 13 . 1 1 4 4 GLN CB C 13 28.501 0.150 . 1 . . . . 4 GLN CB . 17536 1 14 . 1 1 4 4 GLN N N 15 119.654 0.023 . 1 . . . . 4 GLN N . 17536 1 15 . 1 1 5 5 GLU H H 1 8.246 0.002 . 1 . . . . 5 GLU H . 17536 1 16 . 1 1 5 5 GLU CA C 13 55.905 0.150 . 1 . . . . 5 GLU CA . 17536 1 17 . 1 1 5 5 GLU CB C 13 29.285 0.167 . 1 . . . . 5 GLU CB . 17536 1 18 . 1 1 5 5 GLU N N 15 121.372 0.033 . 1 . . . . 5 GLU N . 17536 1 19 . 1 1 6 6 ALA H H 1 8.221 0.003 . 1 . . . . 6 ALA H . 17536 1 20 . 1 1 6 6 ALA CA C 13 51.816 0.103 . 1 . . . . 6 ALA CA . 17536 1 21 . 1 1 6 6 ALA CB C 13 18.095 0.174 . 1 . . . . 6 ALA CB . 17536 1 22 . 1 1 6 6 ALA N N 15 125.157 0.031 . 1 . . . . 6 ALA N . 17536 1 23 . 1 1 7 7 LYS H H 1 8.261 0.003 . 1 . . . . 7 LYS H . 17536 1 24 . 1 1 7 7 LYS CA C 13 53.627 0.280 . 1 . . . . 7 LYS CA . 17536 1 25 . 1 1 7 7 LYS CB C 13 31.407 0.280 . 1 . . . . 7 LYS CB . 17536 1 26 . 1 1 7 7 LYS N N 15 122.199 0.045 . 1 . . . . 7 LYS N . 17536 1 27 . 1 1 8 8 PRO CA C 13 62.971 0.169 . 1 . . . . 8 PRO CA . 17536 1 28 . 1 1 8 8 PRO CB C 13 31.002 0.168 . 1 . . . . 8 PRO CB . 17536 1 29 . 1 1 9 9 SER H H 1 8.546 0.003 . 1 . . . . 9 SER H . 17536 1 30 . 1 1 9 9 SER CA C 13 57.685 0.120 . 1 . . . . 9 SER CA . 17536 1 31 . 1 1 9 9 SER CB C 13 63.075 0.073 . 1 . . . . 9 SER CB . 17536 1 32 . 1 1 9 9 SER N N 15 116.665 0.017 . 1 . . . . 9 SER N . 17536 1 33 . 1 1 10 10 THR H H 1 8.207 0.001 . 1 . . . . 10 THR H . 17536 1 34 . 1 1 10 10 THR CA C 13 61.510 0.065 . 1 . . . . 10 THR CA . 17536 1 35 . 1 1 10 10 THR CB C 13 68.933 0.058 . 1 . . . . 10 THR CB . 17536 1 36 . 1 1 10 10 THR N N 15 115.608 0.021 . 1 . . . . 10 THR N . 17536 1 37 . 1 1 11 11 GLU H H 1 8.359 0.002 . 1 . . . . 11 GLU H . 17536 1 38 . 1 1 11 11 GLU CA C 13 56.094 0.145 . 1 . . . . 11 GLU CA . 17536 1 39 . 1 1 11 11 GLU CB C 13 29.355 0.184 . 1 . . . . 11 GLU CB . 17536 1 40 . 1 1 11 11 GLU N N 15 122.691 0.033 . 1 . . . . 11 GLU N . 17536 1 41 . 1 1 12 12 ASP H H 1 8.364 0.003 . 1 . . . . 12 ASP H . 17536 1 42 . 1 1 12 12 ASP CA C 13 53.789 0.026 . 1 . . . . 12 ASP CA . 17536 1 43 . 1 1 12 12 ASP CB C 13 40.455 0.070 . 1 . . . . 12 ASP CB . 17536 1 44 . 1 1 12 12 ASP N N 15 121.800 0.030 . 1 . . . . 12 ASP N . 17536 1 45 . 1 1 13 13 LEU H H 1 8.314 0.005 . 1 . . . . 13 LEU H . 17536 1 46 . 1 1 13 13 LEU CA C 13 54.928 0.114 . 1 . . . . 13 LEU CA . 17536 1 47 . 1 1 13 13 LEU CB C 13 40.930 0.136 . 1 . . . . 13 LEU CB . 17536 1 48 . 1 1 13 13 LEU N N 15 123.492 0.015 . 1 . . . . 13 LEU N . 17536 1 49 . 1 1 14 14 GLY H H 1 8.409 0.003 . 1 . . . . 14 GLY H . 17536 1 50 . 1 1 14 14 GLY CA C 13 44.972 0.137 . 1 . . . . 14 GLY CA . 17536 1 51 . 1 1 14 14 GLY N N 15 108.900 0.016 . 1 . . . . 14 GLY N . 17536 1 52 . 1 1 15 15 ASP H H 1 8.242 0.008 . 1 . . . . 15 ASP H . 17536 1 53 . 1 1 15 15 ASP CA C 13 53.859 0.280 . 1 . . . . 15 ASP CA . 17536 1 54 . 1 1 15 15 ASP CB C 13 40.530 0.280 . 1 . . . . 15 ASP CB . 17536 1 55 . 1 1 15 15 ASP N N 15 120.554 0.023 . 1 . . . . 15 ASP N . 17536 1 56 . 1 1 16 16 LYS CA C 13 55.654 0.062 . 1 . . . . 16 LYS CA . 17536 1 57 . 1 1 16 16 LYS CB C 13 31.097 0.280 . 1 . . . . 16 LYS CB . 17536 1 58 . 1 1 17 17 LYS H H 1 8.387 0.003 . 1 . . . . 17 LYS H . 17536 1 59 . 1 1 17 17 LYS CA C 13 55.959 0.108 . 1 . . . . 17 LYS CA . 17536 1 60 . 1 1 17 17 LYS CB C 13 31.510 0.155 . 1 . . . . 17 LYS CB . 17536 1 61 . 1 1 17 17 LYS N N 15 122.439 0.034 . 1 . . . . 17 LYS N . 17536 1 62 . 1 1 18 18 GLU H H 1 8.479 0.002 . 1 . . . . 18 GLU H . 17536 1 63 . 1 1 18 18 GLU CA C 13 56.379 0.098 . 1 . . . . 18 GLU CA . 17536 1 64 . 1 1 18 18 GLU CB C 13 29.168 0.182 . 1 . . . . 18 GLU CB . 17536 1 65 . 1 1 18 18 GLU N N 15 121.817 0.026 . 1 . . . . 18 GLU N . 17536 1 66 . 1 1 19 19 GLY H H 1 8.448 0.002 . 1 . . . . 19 GLY H . 17536 1 67 . 1 1 19 19 GLY CA C 13 44.752 0.186 . 1 . . . . 19 GLY CA . 17536 1 68 . 1 1 19 19 GLY N N 15 109.532 0.019 . 1 . . . . 19 GLY N . 17536 1 69 . 1 1 20 20 GLU H H 1 8.217 0.001 . 1 . . . . 20 GLU H . 17536 1 70 . 1 1 20 20 GLU CA C 13 56.290 0.159 . 1 . . . A 20 GLU CA . 17536 1 71 . 1 1 20 20 GLU CB C 13 29.828 0.123 . 1 . . . A 20 GLU CB . 17536 1 72 . 1 1 20 20 GLU N N 15 119.692 0.017 . 1 . . . A 20 GLU N . 17536 1 73 . 1 1 21 21 TYR H H 1 8.286 0.003 . 1 . . . A 21 TYR H . 17536 1 74 . 1 1 21 21 TYR CA C 13 57.147 0.068 . 1 . . . A 21 TYR CA . 17536 1 75 . 1 1 21 21 TYR CB C 13 40.823 0.073 . 1 . . . A 21 TYR CB . 17536 1 76 . 1 1 21 21 TYR N N 15 118.396 0.073 . 1 . . . A 21 TYR N . 17536 1 77 . 1 1 22 22 ILE H H 1 9.062 0.006 . 1 . . . A 22 ILE H . 17536 1 78 . 1 1 22 22 ILE CA C 13 59.199 0.280 . 1 . . . A 22 ILE CA . 17536 1 79 . 1 1 22 22 ILE CB C 13 41.725 0.002 . 1 . . . A 22 ILE CB . 17536 1 80 . 1 1 22 22 ILE N N 15 116.826 0.043 . 1 . . . A 22 ILE N . 17536 1 81 . 1 1 23 23 LYS H H 1 8.626 0.004 . 1 . . . A 23 LYS H . 17536 1 82 . 1 1 23 23 LYS CA C 13 54.061 0.280 . 1 . . . A 23 LYS CA . 17536 1 83 . 1 1 23 23 LYS CB C 13 32.594 0.280 . 1 . . . A 23 LYS CB . 17536 1 84 . 1 1 23 23 LYS N N 15 125.020 0.061 . 1 . . . A 23 LYS N . 17536 1 85 . 1 1 24 24 LEU H H 1 9.235 0.005 . 1 . . . A 24 LEU H . 17536 1 86 . 1 1 24 24 LEU CA C 13 52.143 0.251 . 1 . . . A 24 LEU CA . 17536 1 87 . 1 1 24 24 LEU N N 15 125.519 0.015 . 1 . . . A 24 LEU N . 17536 1 88 . 1 1 25 25 LYS H H 1 8.769 0.009 . 1 . . . A 25 LYS H . 17536 1 89 . 1 1 25 25 LYS CA C 13 54.978 0.098 . 1 . . . A 25 LYS CA . 17536 1 90 . 1 1 25 25 LYS CB C 13 33.058 0.101 . 1 . . . A 25 LYS CB . 17536 1 91 . 1 1 25 25 LYS N N 15 120.608 0.059 . 1 . . . A 25 LYS N . 17536 1 92 . 1 1 26 26 VAL H H 1 9.330 0.003 . 1 . . . A 26 VAL H . 17536 1 93 . 1 1 26 26 VAL CA C 13 61.238 0.060 . 1 . . . A 26 VAL CA . 17536 1 94 . 1 1 26 26 VAL CB C 13 31.020 0.113 . 1 . . . A 26 VAL CB . 17536 1 95 . 1 1 26 26 VAL N N 15 124.031 0.044 . 1 . . . A 26 VAL N . 17536 1 96 . 1 1 27 27 ILE H H 1 8.996 0.007 . 1 . . . A 27 ILE H . 17536 1 97 . 1 1 27 27 ILE CA C 13 59.748 0.105 . 1 . . . A 27 ILE CA . 17536 1 98 . 1 1 27 27 ILE CB C 13 39.649 0.529 . 1 . . . A 27 ILE CB . 17536 1 99 . 1 1 27 27 ILE N N 15 128.203 0.056 . 1 . . . A 27 ILE N . 17536 1 100 . 1 1 28 28 GLY H H 1 8.520 0.004 . 1 . . . A 28 GLY H . 17536 1 101 . 1 1 28 28 GLY CA C 13 43.526 0.083 . 1 . . . A 28 GLY CA . 17536 1 102 . 1 1 28 28 GLY N N 15 113.380 0.047 . 1 . . . A 28 GLY N . 17536 1 103 . 1 1 29 29 GLN H H 1 8.683 0.002 . 1 . . . A 29 GLN H . 17536 1 104 . 1 1 29 29 GLN CA C 13 57.113 0.064 . 1 . . . A 29 GLN CA . 17536 1 105 . 1 1 29 29 GLN CB C 13 27.723 0.206 . 1 . . . A 29 GLN CB . 17536 1 106 . 1 1 29 29 GLN N N 15 120.798 0.026 . 1 . . . A 29 GLN N . 17536 1 107 . 1 1 30 30 ASP H H 1 8.427 0.003 . 1 . . . A 30 ASP H . 17536 1 108 . 1 1 30 30 ASP CA C 13 52.889 0.175 . 1 . . . A 30 ASP CA . 17536 1 109 . 1 1 30 30 ASP CB C 13 39.011 0.143 . 1 . . . A 30 ASP CB . 17536 1 110 . 1 1 30 30 ASP N N 15 118.553 0.071 . 1 . . . A 30 ASP N . 17536 1 111 . 1 1 31 31 SER H H 1 7.998 0.002 . 1 . . . A 31 SER H . 17536 1 112 . 1 1 31 31 SER CA C 13 60.317 0.050 . 1 . . . A 31 SER CA . 17536 1 113 . 1 1 31 31 SER CB C 13 61.567 0.074 . 1 . . . A 31 SER CB . 17536 1 114 . 1 1 31 31 SER N N 15 111.431 0.027 . 1 . . . A 31 SER N . 17536 1 115 . 1 1 32 32 SER H H 1 7.981 0.006 . 1 . . . A 32 SER H . 17536 1 116 . 1 1 32 32 SER CA C 13 58.422 0.034 . 1 . . . A 32 SER CA . 17536 1 117 . 1 1 32 32 SER CB C 13 63.318 0.007 . 1 . . . A 32 SER CB . 17536 1 118 . 1 1 32 32 SER N N 15 117.290 0.025 . 1 . . . A 32 SER N . 17536 1 119 . 1 1 33 33 GLU H H 1 8.661 0.011 . 1 . . . A 33 GLU H . 17536 1 120 . 1 1 33 33 GLU CA C 13 55.679 0.137 . 1 . . . A 33 GLU CA . 17536 1 121 . 1 1 33 33 GLU CB C 13 32.140 0.280 . 1 . . . A 33 GLU CB . 17536 1 122 . 1 1 33 33 GLU N N 15 121.975 0.029 . 1 . . . A 33 GLU N . 17536 1 123 . 1 1 34 34 ILE H H 1 8.912 0.084 . 1 . . . A 34 ILE H . 17536 1 124 . 1 1 34 34 ILE N N 15 124.052 0.245 . 1 . . . A 34 ILE N . 17536 1 125 . 1 1 35 35 HIS H H 1 9.311 0.426 . 1 . . . A 35 HIS H . 17536 1 126 . 1 1 35 35 HIS CB C 13 33.257 0.280 . 1 . . . A 35 HIS CB . 17536 1 127 . 1 1 35 35 HIS N N 15 126.451 0.682 . 1 . . . A 35 HIS N . 17536 1 128 . 1 1 36 36 PHE H H 1 9.521 0.006 . 1 . . . A 36 PHE H . 17536 1 129 . 1 1 36 36 PHE N N 15 121.806 0.017 . 1 . . . A 36 PHE N . 17536 1 130 . 1 1 37 37 LYS H H 1 9.572 0.004 . 1 . . . A 37 LYS H . 17536 1 131 . 1 1 37 37 LYS CA C 13 55.715 0.280 . 1 . . . A 37 LYS CA . 17536 1 132 . 1 1 37 37 LYS CB C 13 33.375 0.280 . 1 . . . A 37 LYS CB . 17536 1 133 . 1 1 37 37 LYS N N 15 121.707 0.052 . 1 . . . A 37 LYS N . 17536 1 134 . 1 1 38 38 VAL H H 1 9.127 0.010 . 1 . . . A 38 VAL H . 17536 1 135 . 1 1 38 38 VAL CA C 13 58.634 0.050 . 1 . . . A 38 VAL CA . 17536 1 136 . 1 1 38 38 VAL CB C 13 34.833 0.016 . 1 . . . A 38 VAL CB . 17536 1 137 . 1 1 38 38 VAL N N 15 120.042 0.078 . 1 . . . A 38 VAL N . 17536 1 138 . 1 1 39 39 LYS H H 1 8.112 0.128 . 1 . . . A 39 LYS H . 17536 1 139 . 1 1 39 39 LYS CA C 13 56.199 0.280 . 1 . . . A 39 LYS CA . 17536 1 140 . 1 1 39 39 LYS CB C 13 31.498 0.191 . 1 . . . A 39 LYS CB . 17536 1 141 . 1 1 39 39 LYS N N 15 123.275 0.359 . 1 . . . A 39 LYS N . 17536 1 142 . 1 1 40 40 MET H H 1 8.436 0.003 . 1 . . . A 40 MET H . 17536 1 143 . 1 1 40 40 MET CA C 13 56.982 0.062 . 1 . . . A 40 MET CA . 17536 1 144 . 1 1 40 40 MET CB C 13 30.542 0.256 . 1 . . . A 40 MET CB . 17536 1 145 . 1 1 40 40 MET N N 15 119.217 0.093 . 1 . . . A 40 MET N . 17536 1 146 . 1 1 41 41 THR H H 1 6.958 0.007 . 1 . . . A 41 THR H . 17536 1 147 . 1 1 41 41 THR CA C 13 59.606 0.280 . 1 . . . A 41 THR CA . 17536 1 148 . 1 1 41 41 THR CB C 13 68.156 0.070 . 1 . . . A 41 THR CB . 17536 1 149 . 1 1 41 41 THR N N 15 126.854 0.422 . 1 . . . A 41 THR N . 17536 1 150 . 1 1 42 42 THR H H 1 7.452 0.006 . 1 . . . A 42 THR H . 17536 1 151 . 1 1 42 42 THR CB C 13 69.362 0.280 . 1 . . . A 42 THR CB . 17536 1 152 . 1 1 42 42 THR N N 15 122.773 0.041 . 1 . . . A 42 THR N . 17536 1 153 . 1 1 43 43 HIS H H 1 8.544 0.005 . 1 . . . A 43 HIS H . 17536 1 154 . 1 1 43 43 HIS CA C 13 55.718 0.054 . 1 . . . A 43 HIS CA . 17536 1 155 . 1 1 43 43 HIS CB C 13 29.072 0.280 . 1 . . . A 43 HIS CB . 17536 1 156 . 1 1 43 43 HIS N N 15 124.643 0.014 . 1 . . . A 43 HIS N . 17536 1 157 . 1 1 44 44 LEU H H 1 9.406 0.002 . 1 . . . A 44 LEU H . 17536 1 158 . 1 1 44 44 LEU CA C 13 57.612 0.280 . 1 . . . A 44 LEU CA . 17536 1 159 . 1 1 44 44 LEU CB C 13 39.728 0.280 . 1 . . . A 44 LEU CB . 17536 1 160 . 1 1 44 44 LEU N N 15 124.399 0.030 . 1 . . . A 44 LEU N . 17536 1 161 . 1 1 45 45 LYS H H 1 8.871 0.007 . 1 . . . A 45 LYS H . 17536 1 162 . 1 1 45 45 LYS N N 15 122.482 0.043 . 1 . . . A 45 LYS N . 17536 1 163 . 1 1 46 46 LYS H H 1 8.202 0.004 . 1 . . . A 46 LYS H . 17536 1 164 . 1 1 46 46 LYS N N 15 114.179 0.032 . 1 . . . A 46 LYS N . 17536 1 165 . 1 1 47 47 LEU H H 1 6.773 0.003 . 1 . . . A 47 LEU H . 17536 1 166 . 1 1 47 47 LEU CA C 13 57.776 0.129 . 1 . . . A 47 LEU CA . 17536 1 167 . 1 1 47 47 LEU CB C 13 41.521 0.280 . 1 . . . A 47 LEU CB . 17536 1 168 . 1 1 47 47 LEU N N 15 120.590 0.040 . 1 . . . A 47 LEU N . 17536 1 169 . 1 1 48 48 LYS H H 1 7.643 0.005 . 1 . . . A 48 LYS H . 17536 1 170 . 1 1 48 48 LYS CA C 13 59.258 0.035 . 1 . . . A 48 LYS CA . 17536 1 171 . 1 1 48 48 LYS CB C 13 31.121 0.186 . 1 . . . A 48 LYS CB . 17536 1 172 . 1 1 48 48 LYS N N 15 118.663 0.079 . 1 . . . A 48 LYS N . 17536 1 173 . 1 1 49 49 GLU H H 1 8.573 0.003 . 1 . . . A 49 GLU H . 17536 1 174 . 1 1 49 49 GLU CB C 13 29.110 0.280 . 1 . . . A 49 GLU CB . 17536 1 175 . 1 1 49 49 GLU N N 15 117.638 0.076 . 1 . . . A 49 GLU N . 17536 1 176 . 1 1 50 50 SER H H 1 7.402 0.002 . 1 . . . A 50 SER H . 17536 1 177 . 1 1 50 50 SER N N 15 114.362 0.032 . 1 . . . A 50 SER N . 17536 1 178 . 1 1 51 51 TYR H H 1 8.770 0.004 . 1 . . . A 51 TYR H . 17536 1 179 . 1 1 51 51 TYR CA C 13 63.014 0.044 . 1 . . . A 51 TYR CA . 17536 1 180 . 1 1 51 51 TYR CB C 13 37.763 0.209 . 1 . . . A 51 TYR CB . 17536 1 181 . 1 1 51 51 TYR N N 15 120.627 0.049 . 1 . . . A 51 TYR N . 17536 1 182 . 1 1 52 52 CYS H H 1 8.814 0.005 . 1 . . . A 52 CYS H . 17536 1 183 . 1 1 52 52 CYS CA C 13 64.636 0.052 . 1 . . . A 52 CYS CA . 17536 1 184 . 1 1 52 52 CYS CB C 13 25.452 0.167 . 1 . . . A 52 CYS CB . 17536 1 185 . 1 1 52 52 CYS N N 15 117.068 0.025 . 1 . . . A 52 CYS N . 17536 1 186 . 1 1 53 53 GLN H H 1 8.357 0.002 . 1 . . . A 53 GLN H . 17536 1 187 . 1 1 53 53 GLN CA C 13 58.386 0.019 . 1 . . . A 53 GLN CA . 17536 1 188 . 1 1 53 53 GLN CB C 13 27.352 0.335 . 1 . . . A 53 GLN CB . 17536 1 189 . 1 1 53 53 GLN N N 15 119.373 0.025 . 1 . . . A 53 GLN N . 17536 1 190 . 1 1 54 54 ARG H H 1 7.932 0.005 . 1 . . . A 54 ARG H . 17536 1 191 . 1 1 54 54 ARG CA C 13 57.131 0.042 . 1 . . . A 54 ARG CA . 17536 1 192 . 1 1 54 54 ARG CB C 13 28.037 0.171 . 1 . . . A 54 ARG CB . 17536 1 193 . 1 1 54 54 ARG N N 15 120.169 0.078 . 1 . . . A 54 ARG N . 17536 1 194 . 1 1 55 55 GLN H H 1 7.869 0.004 . 1 . . . A 55 GLN H . 17536 1 195 . 1 1 55 55 GLN CA C 13 55.016 0.086 . 1 . . . A 55 GLN CA . 17536 1 196 . 1 1 55 55 GLN CB C 13 28.691 0.170 . 1 . . . A 55 GLN CB . 17536 1 197 . 1 1 55 55 GLN N N 15 114.184 0.069 . 1 . . . A 55 GLN N . 17536 1 198 . 1 1 56 56 GLY H H 1 7.935 0.003 . 1 . . . A 56 GLY H . 17536 1 199 . 1 1 56 56 GLY CA C 13 46.004 0.188 . 1 . . . A 56 GLY CA . 17536 1 200 . 1 1 56 56 GLY N N 15 109.634 0.026 . 1 . . . A 56 GLY N . 17536 1 201 . 1 1 57 57 VAL H H 1 7.680 0.003 . 1 . . . A 57 VAL H . 17536 1 202 . 1 1 57 57 VAL CA C 13 57.215 0.280 . 1 . . . A 57 VAL CA . 17536 1 203 . 1 1 57 57 VAL CB C 13 32.205 0.280 . 1 . . . A 57 VAL CB . 17536 1 204 . 1 1 57 57 VAL N N 15 112.345 0.070 . 1 . . . A 57 VAL N . 17536 1 205 . 1 1 58 58 PRO CA C 13 61.840 0.107 . 1 . . . A 58 PRO CA . 17536 1 206 . 1 1 58 58 PRO CB C 13 31.147 0.057 . 1 . . . A 58 PRO CB . 17536 1 207 . 1 1 59 59 MET H H 1 8.991 0.003 . 1 . . . A 59 MET H . 17536 1 208 . 1 1 59 59 MET CA C 13 57.840 0.084 . 1 . . . A 59 MET CA . 17536 1 209 . 1 1 59 59 MET CB C 13 31.677 0.110 . 1 . . . A 59 MET CB . 17536 1 210 . 1 1 59 59 MET N N 15 124.540 0.042 . 1 . . . A 59 MET N . 17536 1 211 . 1 1 60 60 ASN H H 1 8.412 0.004 . 1 . . . A 60 ASN H . 17536 1 212 . 1 1 60 60 ASN CA C 13 53.605 0.038 . 1 . . . A 60 ASN CA . 17536 1 213 . 1 1 60 60 ASN CB C 13 36.512 0.084 . 1 . . . A 60 ASN CB . 17536 1 214 . 1 1 60 60 ASN N N 15 113.019 0.082 . 1 . . . A 60 ASN N . 17536 1 215 . 1 1 61 61 SER H H 1 7.938 0.002 . 1 . . . A 61 SER H . 17536 1 216 . 1 1 61 61 SER CA C 13 59.328 0.089 . 1 . . . A 61 SER CA . 17536 1 217 . 1 1 61 61 SER CB C 13 64.220 0.069 . 1 . . . A 61 SER CB . 17536 1 218 . 1 1 61 61 SER N N 15 113.126 0.028 . 1 . . . A 61 SER N . 17536 1 219 . 1 1 62 62 LEU H H 1 7.264 0.004 . 1 . . . A 62 LEU H . 17536 1 220 . 1 1 62 62 LEU CA C 13 53.251 0.160 . 1 . . . A 62 LEU CA . 17536 1 221 . 1 1 62 62 LEU CB C 13 45.202 0.119 . 1 . . . A 62 LEU CB . 17536 1 222 . 1 1 62 62 LEU N N 15 120.885 0.046 . 1 . . . A 62 LEU N . 17536 1 223 . 1 1 63 63 ARG H H 1 9.050 0.003 . 1 . . . A 63 ARG H . 17536 1 224 . 1 1 63 63 ARG CA C 13 53.970 0.106 . 1 . . . A 63 ARG CA . 17536 1 225 . 1 1 63 63 ARG CB C 13 32.045 0.159 . 1 . . . A 63 ARG CB . 17536 1 226 . 1 1 63 63 ARG N N 15 120.159 0.027 . 1 . . . A 63 ARG N . 17536 1 227 . 1 1 64 64 PHE H H 1 8.880 0.003 . 1 . . . A 64 PHE H . 17536 1 228 . 1 1 64 64 PHE CA C 13 55.866 0.086 . 1 . . . A 64 PHE CA . 17536 1 229 . 1 1 64 64 PHE CB C 13 39.765 0.073 . 1 . . . A 64 PHE CB . 17536 1 230 . 1 1 64 64 PHE N N 15 122.440 0.031 . 1 . . . A 64 PHE N . 17536 1 231 . 1 1 65 65 LEU H H 1 9.773 0.002 . 1 . . . A 65 LEU H . 17536 1 232 . 1 1 65 65 LEU CA C 13 53.405 0.092 . 1 . . . A 65 LEU CA . 17536 1 233 . 1 1 65 65 LEU CB C 13 45.205 0.075 . 1 . . . A 65 LEU CB . 17536 1 234 . 1 1 65 65 LEU N N 15 124.383 0.031 . 1 . . . A 65 LEU N . 17536 1 235 . 1 1 66 66 PHE H H 1 9.020 0.004 . 1 . . . A 66 PHE H . 17536 1 236 . 1 1 66 66 PHE CA C 13 55.779 0.097 . 1 . . . A 66 PHE CA . 17536 1 237 . 1 1 66 66 PHE CB C 13 40.857 0.122 . 1 . . . A 66 PHE CB . 17536 1 238 . 1 1 66 66 PHE N N 15 119.605 0.029 . 1 . . . A 66 PHE N . 17536 1 239 . 1 1 67 67 GLU H H 1 9.372 0.001 . 1 . . . A 67 GLU H . 17536 1 240 . 1 1 67 67 GLU CA C 13 56.322 0.165 . 1 . . . A 67 GLU CA . 17536 1 241 . 1 1 67 67 GLU CB C 13 25.900 0.203 . 1 . . . A 67 GLU CB . 17536 1 242 . 1 1 67 67 GLU N N 15 129.259 0.024 . 1 . . . A 67 GLU N . 17536 1 243 . 1 1 68 68 GLY H H 1 8.852 0.002 . 1 . . . A 68 GLY H . 17536 1 244 . 1 1 68 68 GLY CA C 13 44.815 0.152 . 1 . . . A 68 GLY CA . 17536 1 245 . 1 1 68 68 GLY N N 15 106.230 0.497 . 1 . . . A 68 GLY N . 17536 1 246 . 1 1 69 69 GLN H H 1 8.012 0.002 . 1 . . . A 69 GLN H . 17536 1 247 . 1 1 69 69 GLN CA C 13 53.507 0.007 . 1 . . . A 69 GLN CA . 17536 1 248 . 1 1 69 69 GLN CB C 13 29.775 0.174 . 1 . . . A 69 GLN CB . 17536 1 249 . 1 1 69 69 GLN N N 15 120.665 0.026 . 1 . . . A 69 GLN N . 17536 1 250 . 1 1 70 70 ARG H H 1 8.798 0.003 . 1 . . . A 70 ARG H . 17536 1 251 . 1 1 70 70 ARG CA C 13 56.836 0.028 . 1 . . . A 70 ARG CA . 17536 1 252 . 1 1 70 70 ARG CB C 13 29.377 0.167 . 1 . . . A 70 ARG CB . 17536 1 253 . 1 1 70 70 ARG N N 15 124.728 0.034 . 1 . . . A 70 ARG N . 17536 1 254 . 1 1 71 71 ILE H H 1 8.963 0.003 . 1 . . . A 71 ILE H . 17536 1 255 . 1 1 71 71 ILE CA C 13 61.022 0.117 . 1 . . . A 71 ILE CA . 17536 1 256 . 1 1 71 71 ILE CB C 13 37.926 0.167 . 1 . . . A 71 ILE CB . 17536 1 257 . 1 1 71 71 ILE N N 15 126.508 0.036 . 1 . . . A 71 ILE N . 17536 1 258 . 1 1 72 72 ALA H H 1 10.898 0.008 . 1 . . . A 72 ALA H . 17536 1 259 . 1 1 72 72 ALA CA C 13 50.184 0.137 . 1 . . . A 72 ALA CA . 17536 1 260 . 1 1 72 72 ALA CB C 13 17.562 0.104 . 1 . . . A 72 ALA CB . 17536 1 261 . 1 1 72 72 ALA N N 15 112.644 0.511 . 1 . . . A 72 ALA N . 17536 1 262 . 1 1 73 73 ASP H H 1 8.703 0.002 . 1 . . . A 73 ASP H . 17536 1 263 . 1 1 73 73 ASP CA C 13 56.541 0.095 . 1 . . . A 73 ASP CA . 17536 1 264 . 1 1 73 73 ASP CB C 13 39.479 0.162 . 1 . . . A 73 ASP CB . 17536 1 265 . 1 1 73 73 ASP N N 15 120.048 0.025 . 1 . . . A 73 ASP N . 17536 1 266 . 1 1 74 74 ASN H H 1 7.816 0.004 . 1 . . . A 74 ASN H . 17536 1 267 . 1 1 74 74 ASN CA C 13 51.678 0.191 . 1 . . . A 74 ASN CA . 17536 1 268 . 1 1 74 74 ASN CB C 13 36.682 0.150 . 1 . . . A 74 ASN CB . 17536 1 269 . 1 1 74 74 ASN N N 15 109.993 0.018 . 1 . . . A 74 ASN N . 17536 1 270 . 1 1 75 75 HIS H H 1 7.130 0.004 . 1 . . . A 75 HIS H . 17536 1 271 . 1 1 75 75 HIS CA C 13 56.092 0.135 . 1 . . . A 75 HIS CA . 17536 1 272 . 1 1 75 75 HIS CB C 13 32.717 0.192 . 1 . . . A 75 HIS CB . 17536 1 273 . 1 1 75 75 HIS N N 15 119.905 0.021 . 1 . . . A 75 HIS N . 17536 1 274 . 1 1 76 76 THR H H 1 7.230 0.005 . 1 . . . A 76 THR H . 17536 1 275 . 1 1 76 76 THR CA C 13 57.324 0.280 . 1 . . . A 76 THR CA . 17536 1 276 . 1 1 76 76 THR CB C 13 69.679 0.280 . 1 . . . A 76 THR CB . 17536 1 277 . 1 1 76 76 THR N N 15 108.552 0.041 . 1 . . . A 76 THR N . 17536 1 278 . 1 1 77 77 PRO CA C 13 65.272 0.155 . 1 . . . A 77 PRO CA . 17536 1 279 . 1 1 77 77 PRO CB C 13 31.616 0.149 . 1 . . . A 77 PRO CB . 17536 1 280 . 1 1 78 78 LYS H H 1 8.021 0.004 . 1 . . . A 78 LYS H . 17536 1 281 . 1 1 78 78 LYS CA C 13 58.496 0.069 . 1 . . . A 78 LYS CA . 17536 1 282 . 1 1 78 78 LYS CB C 13 31.646 0.153 . 1 . . . A 78 LYS CB . 17536 1 283 . 1 1 78 78 LYS N N 15 115.253 0.048 . 1 . . . A 78 LYS N . 17536 1 284 . 1 1 79 79 GLU H H 1 7.992 0.005 . 1 . . . A 79 GLU H . 17536 1 285 . 1 1 79 79 GLU CA C 13 58.384 0.024 . 1 . . . A 79 GLU CA . 17536 1 286 . 1 1 79 79 GLU CB C 13 29.247 0.150 . 1 . . . A 79 GLU CB . 17536 1 287 . 1 1 79 79 GLU N N 15 120.837 0.028 . 1 . . . A 79 GLU N . 17536 1 288 . 1 1 80 80 LEU H H 1 7.507 0.003 . 1 . . . A 80 LEU H . 17536 1 289 . 1 1 80 80 LEU CA C 13 54.040 0.162 . 1 . . . A 80 LEU CA . 17536 1 290 . 1 1 80 80 LEU CB C 13 41.395 0.041 . 1 . . . A 80 LEU CB . 17536 1 291 . 1 1 80 80 LEU N N 15 115.222 0.036 . 1 . . . A 80 LEU N . 17536 1 292 . 1 1 81 81 GLY H H 1 7.656 0.003 . 1 . . . A 81 GLY H . 17536 1 293 . 1 1 81 81 GLY CA C 13 45.929 0.115 . 1 . . . A 81 GLY CA . 17536 1 294 . 1 1 81 81 GLY N N 15 108.030 0.023 . 1 . . . A 81 GLY N . 17536 1 295 . 1 1 82 82 MET H H 1 7.646 0.003 . 1 . . . A 82 MET H . 17536 1 296 . 1 1 82 82 MET CA C 13 56.371 0.110 . 1 . . . A 82 MET CA . 17536 1 297 . 1 1 82 82 MET CB C 13 33.507 0.172 . 1 . . . A 82 MET CB . 17536 1 298 . 1 1 82 82 MET N N 15 117.690 0.041 . 1 . . . A 82 MET N . 17536 1 299 . 1 1 83 83 GLU H H 1 9.316 0.004 . 1 . . . A 83 GLU H . 17536 1 300 . 1 1 83 83 GLU CA C 13 53.479 0.103 . 1 . . . A 83 GLU CA . 17536 1 301 . 1 1 83 83 GLU CB C 13 32.756 0.129 . 1 . . . A 83 GLU CB . 17536 1 302 . 1 1 83 83 GLU N N 15 121.031 0.040 . 1 . . . A 83 GLU N . 17536 1 303 . 1 1 84 84 GLU H H 1 8.303 0.004 . 1 . . . A 84 GLU H . 17536 1 304 . 1 1 84 84 GLU CA C 13 57.859 0.085 . 1 . . . A 84 GLU CA . 17536 1 305 . 1 1 84 84 GLU CB C 13 28.902 0.177 . 1 . . . A 84 GLU CB . 17536 1 306 . 1 1 84 84 GLU N N 15 119.223 0.021 . 1 . . . A 84 GLU N . 17536 1 307 . 1 1 85 85 GLU H H 1 9.445 0.005 . 1 . . . A 85 GLU H . 17536 1 308 . 1 1 85 85 GLU CA C 13 59.035 0.090 . 1 . . . A 85 GLU CA . 17536 1 309 . 1 1 85 85 GLU CB C 13 25.627 0.186 . 1 . . . A 85 GLU CB . 17536 1 310 . 1 1 85 85 GLU N N 15 118.921 0.060 . 1 . . . A 85 GLU N . 17536 1 311 . 1 1 86 86 ASP H H 1 8.170 0.003 . 1 . . . A 86 ASP H . 17536 1 312 . 1 1 86 86 ASP CA C 13 55.429 0.019 . 1 . . . A 86 ASP CA . 17536 1 313 . 1 1 86 86 ASP CB C 13 41.297 0.069 . 1 . . . A 86 ASP CB . 17536 1 314 . 1 1 86 86 ASP N N 15 120.152 0.073 . 1 . . . A 86 ASP N . 17536 1 315 . 1 1 87 87 VAL H H 1 8.189 0.004 . 1 . . . A 87 VAL H . 17536 1 316 . 1 1 87 87 VAL CA C 13 61.006 0.070 . 1 . . . A 87 VAL CA . 17536 1 317 . 1 1 87 87 VAL CB C 13 34.159 0.143 . 1 . . . A 87 VAL CB . 17536 1 318 . 1 1 87 87 VAL N N 15 117.258 0.052 . 1 . . . A 87 VAL N . 17536 1 319 . 1 1 88 88 ILE H H 1 9.308 0.003 . 1 . . . A 88 ILE H . 17536 1 320 . 1 1 88 88 ILE CA C 13 59.208 0.012 . 1 . . . A 88 ILE CA . 17536 1 321 . 1 1 88 88 ILE CB C 13 40.002 0.075 . 1 . . . A 88 ILE CB . 17536 1 322 . 1 1 88 88 ILE N N 15 127.588 0.101 . 1 . . . A 88 ILE N . 17536 1 323 . 1 1 89 89 GLU H H 1 8.878 0.002 . 1 . . . A 89 GLU H . 17536 1 324 . 1 1 89 89 GLU CA C 13 54.528 0.157 . 1 . . . A 89 GLU CA . 17536 1 325 . 1 1 89 89 GLU CB C 13 32.319 0.179 . 1 . . . A 89 GLU CB . 17536 1 326 . 1 1 89 89 GLU N N 15 125.759 0.038 . 1 . . . A 89 GLU N . 17536 1 327 . 1 1 90 90 VAL H H 1 7.842 0.003 . 1 . . . A 90 VAL H . 17536 1 328 . 1 1 90 90 VAL CA C 13 59.268 0.021 . 1 . . . A 90 VAL CA . 17536 1 329 . 1 1 90 90 VAL CB C 13 33.075 0.177 . 1 . . . A 90 VAL CB . 17536 1 330 . 1 1 90 90 VAL N N 15 119.884 0.035 . 1 . . . A 90 VAL N . 17536 1 331 . 1 1 91 91 TYR H H 1 8.575 0.006 . 1 . . . A 91 TYR H . 17536 1 332 . 1 1 91 91 TYR CA C 13 55.741 0.036 . 1 . . . A 91 TYR CA . 17536 1 333 . 1 1 91 91 TYR CB C 13 41.643 0.125 . 1 . . . A 91 TYR CB . 17536 1 334 . 1 1 91 91 TYR N N 15 124.563 0.043 . 1 . . . A 91 TYR N . 17536 1 335 . 1 1 92 92 GLN H H 1 8.745 0.005 . 1 . . . A 92 GLN H . 17536 1 336 . 1 1 92 92 GLN CA C 13 55.721 0.015 . 1 . . . A 92 GLN CA . 17536 1 337 . 1 1 92 92 GLN CB C 13 28.356 0.176 . 1 . . . A 92 GLN CB . 17536 1 338 . 1 1 92 92 GLN N N 15 120.648 0.029 . 1 . . . A 92 GLN N . 17536 1 339 . 1 1 93 93 GLU H H 1 8.435 0.003 . 1 . . . A 93 GLU H . 17536 1 340 . 1 1 93 93 GLU CA C 13 55.591 0.130 . 1 . . . A 93 GLU CA . 17536 1 341 . 1 1 93 93 GLU CB C 13 29.456 0.173 . 1 . . . A 93 GLU CB . 17536 1 342 . 1 1 93 93 GLU N N 15 124.997 0.028 . 1 . . . A 93 GLU N . 17536 1 343 . 1 1 94 94 GLN H H 1 8.752 0.004 . 1 . . . A 94 GLN H . 17536 1 344 . 1 1 94 94 GLN CA C 13 55.362 0.038 . 1 . . . A 94 GLN CA . 17536 1 345 . 1 1 94 94 GLN CB C 13 28.609 0.130 . 1 . . . A 94 GLN CB . 17536 1 346 . 1 1 94 94 GLN N N 15 122.830 0.042 . 1 . . . A 94 GLN N . 17536 1 347 . 1 1 95 95 THR H H 1 8.370 0.002 . 1 . . . A 95 THR H . 17536 1 348 . 1 1 95 95 THR CA C 13 61.600 0.151 . 1 . . . A 95 THR CA . 17536 1 349 . 1 1 95 95 THR CB C 13 69.218 0.073 . 1 . . . A 95 THR CB . 17536 1 350 . 1 1 95 95 THR N N 15 116.050 0.018 . 1 . . . A 95 THR N . 17536 1 351 . 1 1 96 96 GLY H H 1 8.471 0.003 . 1 . . . A 96 GLY H . 17536 1 352 . 1 1 96 96 GLY CA C 13 44.719 0.161 . 1 . . . A 96 GLY CA . 17536 1 353 . 1 1 96 96 GLY N N 15 111.777 0.022 . 1 . . . A 96 GLY N . 17536 1 354 . 1 1 97 97 GLY H H 1 7.991 0.002 . 1 . . . A 97 GLY H . 17536 1 355 . 1 1 97 97 GLY CA C 13 45.530 0.280 . 1 . . . A 97 GLY CA . 17536 1 356 . 1 1 97 97 GLY N N 15 115.445 0.025 . 1 . . . A 97 GLY N . 17536 1 357 . 2 2 1 1 ASP HA H 1 4.229 0.007 . 1 . . . . 2705 ASP HA . 17536 1 358 . 2 2 1 1 ASP HB2 H 1 2.803 0.008 . 2 . . . . 2705 ASP HB2 . 17536 1 359 . 2 2 1 1 ASP HB3 H 1 2.702 0.011 . 2 . . . . 2705 ASP HB3 . 17536 1 360 . 2 2 1 1 ASP CA C 13 53.056 0.280 . 1 . . . . 2705 ASP CA . 17536 1 361 . 2 2 1 1 ASP CB C 13 40.355 0.014 . 1 . . . . 2705 ASP CB . 17536 1 362 . 2 2 2 2 ASN H H 1 7.642 0.008 . 1 . . . . 2706 ASN H . 17536 1 363 . 2 2 2 2 ASN HA H 1 4.689 0.010 . 1 . . . . 2706 ASN HA . 17536 1 364 . 2 2 2 2 ASN HB2 H 1 2.871 0.007 . 2 . . . . 2706 ASN HB2 . 17536 1 365 . 2 2 2 2 ASN HB3 H 1 2.762 0.005 . 2 . . . . 2706 ASN HB3 . 17536 1 366 . 2 2 2 2 ASN CA C 13 53.002 0.280 . 1 . . . . 2706 ASN CA . 17536 1 367 . 2 2 2 2 ASN CB C 13 38.802 0.014 . 1 . . . . 2706 ASN CB . 17536 1 368 . 2 2 3 3 GLU H H 1 8.565 0.005 . 1 . . . . 2707 GLU H . 17536 1 369 . 2 2 3 3 GLU HA H 1 4.280 0.006 . 1 . . . . 2707 GLU HA . 17536 1 370 . 2 2 3 3 GLU HB2 H 1 2.031 0.008 . 2 . . . . 2707 GLU HB2 . 17536 1 371 . 2 2 3 3 GLU HB3 H 1 1.977 0.009 . 2 . . . . 2707 GLU HB3 . 17536 1 372 . 2 2 3 3 GLU HG2 H 1 2.268 0.004 . 2 . . . . 2707 GLU HG2 . 17536 1 373 . 2 2 3 3 GLU HG3 H 1 2.268 0.004 . 2 . . . . 2707 GLU HG3 . 17536 1 374 . 2 2 3 3 GLU CA C 13 56.172 0.280 . 1 . . . . 2707 GLU CA . 17536 1 375 . 2 2 3 3 GLU CB C 13 30.727 0.015 . 1 . . . . 2707 GLU CB . 17536 1 376 . 2 2 3 3 GLU CG C 13 36.762 0.280 . 1 . . . . 2707 GLU CG . 17536 1 377 . 2 2 4 4 ILE H H 1 8.330 0.004 . 1 . . . . 2708 ILE H . 17536 1 378 . 2 2 4 4 ILE HA H 1 4.214 0.006 . 1 . . . . 2708 ILE HA . 17536 1 379 . 2 2 4 4 ILE HB H 1 1.921 0.007 . 1 . . . . 2708 ILE HB . 17536 1 380 . 2 2 4 4 ILE HG12 H 1 1.530 0.010 . 2 . . . . 2708 ILE HG12 . 17536 1 381 . 2 2 4 4 ILE HG13 H 1 1.236 0.007 . 2 . . . . 2708 ILE HG13 . 17536 1 382 . 2 2 4 4 ILE HG21 H 1 0.938 0.007 . 1 . . . . 2708 ILE HG2 . 17536 1 383 . 2 2 4 4 ILE HG22 H 1 0.938 0.007 . 1 . . . . 2708 ILE HG2 . 17536 1 384 . 2 2 4 4 ILE HG23 H 1 0.938 0.007 . 1 . . . . 2708 ILE HG2 . 17536 1 385 . 2 2 4 4 ILE HD11 H 1 0.900 0.007 . 1 . . . . 2708 ILE HD1 . 17536 1 386 . 2 2 4 4 ILE HD12 H 1 0.900 0.007 . 1 . . . . 2708 ILE HD1 . 17536 1 387 . 2 2 4 4 ILE HD13 H 1 0.900 0.007 . 1 . . . . 2708 ILE HD1 . 17536 1 388 . 2 2 4 4 ILE CA C 13 60.189 0.280 . 1 . . . . 2708 ILE CA . 17536 1 389 . 2 2 4 4 ILE CB C 13 38.429 0.280 . 1 . . . . 2708 ILE CB . 17536 1 390 . 2 2 4 4 ILE CG1 C 13 28.303 0.012 . 1 . . . . 2708 ILE CG1 . 17536 1 391 . 2 2 4 4 ILE CG2 C 13 19.496 0.280 . 1 . . . . 2708 ILE CG2 . 17536 1 392 . 2 2 4 4 ILE CD1 C 13 14.374 0.280 . 1 . . . . 2708 ILE CD1 . 17536 1 393 . 2 2 5 5 GLU H H 1 8.750 0.006 . 1 . . . . 2709 GLU H . 17536 1 394 . 2 2 5 5 GLU HA H 1 4.311 0.009 . 1 . . . . 2709 GLU HA . 17536 1 395 . 2 2 5 5 GLU HB2 H 1 2.347 0.060 . 2 . . . . 2709 GLU HB2 . 17536 1 396 . 2 2 5 5 GLU HB3 H 1 2.347 0.060 . 2 . . . . 2709 GLU HB3 . 17536 1 397 . 2 2 5 5 GLU HG2 H 1 2.126 0.061 . 2 . . . . 2709 GLU HG2 . 17536 1 398 . 2 2 5 5 GLU HG3 H 1 2.126 0.061 . 2 . . . . 2709 GLU HG3 . 17536 1 399 . 2 2 5 5 GLU CA C 13 58.166 0.280 . 1 . . . . 2709 GLU CA . 17536 1 400 . 2 2 5 5 GLU CB C 13 32.060 0.280 . 1 . . . . 2709 GLU CB . 17536 1 401 . 2 2 5 5 GLU CG C 13 36.545 0.280 . 1 . . . . 2709 GLU CG . 17536 1 402 . 2 2 6 6 VAL H H 1 7.383 0.004 . 1 . . . . 2710 VAL H . 17536 1 403 . 2 2 6 6 VAL HA H 1 5.020 0.012 . 1 . . . . 2710 VAL HA . 17536 1 404 . 2 2 6 6 VAL HB H 1 2.022 0.011 . 1 . . . . 2710 VAL HB . 17536 1 405 . 2 2 6 6 VAL HG11 H 1 0.922 0.007 . 2 . . . . 2710 VAL HG1 . 17536 1 406 . 2 2 6 6 VAL HG12 H 1 0.922 0.007 . 2 . . . . 2710 VAL HG1 . 17536 1 407 . 2 2 6 6 VAL HG13 H 1 0.922 0.007 . 2 . . . . 2710 VAL HG1 . 17536 1 408 . 2 2 6 6 VAL HG21 H 1 0.863 0.009 . 2 . . . . 2710 VAL HG2 . 17536 1 409 . 2 2 6 6 VAL HG22 H 1 0.863 0.009 . 2 . . . . 2710 VAL HG2 . 17536 1 410 . 2 2 6 6 VAL HG23 H 1 0.863 0.009 . 2 . . . . 2710 VAL HG2 . 17536 1 411 . 2 2 6 6 VAL CA C 13 60.215 0.280 . 1 . . . . 2710 VAL CA . 17536 1 412 . 2 2 6 6 VAL CB C 13 35.042 0.280 . 1 . . . . 2710 VAL CB . 17536 1 413 . 2 2 6 6 VAL CG1 C 13 23.267 0.151 . 2 . . . . 2710 VAL CG1 . 17536 1 414 . 2 2 6 6 VAL CG2 C 13 23.120 0.151 . 2 . . . . 2710 VAL CG2 . 17536 1 415 . 2 2 7 7 ILE H H 1 8.970 0.004 . 1 . . . . 2711 ILE H . 17536 1 416 . 2 2 7 7 ILE HA H 1 4.517 0.005 . 1 . . . . 2711 ILE HA . 17536 1 417 . 2 2 7 7 ILE HB H 1 1.698 0.005 . 1 . . . . 2711 ILE HB . 17536 1 418 . 2 2 7 7 ILE HG12 H 1 1.428 0.008 . 2 . . . . 2711 ILE HG12 . 17536 1 419 . 2 2 7 7 ILE HG13 H 1 1.014 0.011 . 2 . . . . 2711 ILE HG13 . 17536 1 420 . 2 2 7 7 ILE HG21 H 1 0.834 0.007 . 1 . . . . 2711 ILE HG2 . 17536 1 421 . 2 2 7 7 ILE HG22 H 1 0.834 0.007 . 1 . . . . 2711 ILE HG2 . 17536 1 422 . 2 2 7 7 ILE HG23 H 1 0.834 0.007 . 1 . . . . 2711 ILE HG2 . 17536 1 423 . 2 2 7 7 ILE HD11 H 1 0.690 0.008 . 1 . . . . 2711 ILE HD1 . 17536 1 424 . 2 2 7 7 ILE HD12 H 1 0.690 0.008 . 1 . . . . 2711 ILE HD1 . 17536 1 425 . 2 2 7 7 ILE HD13 H 1 0.690 0.008 . 1 . . . . 2711 ILE HD1 . 17536 1 426 . 2 2 7 7 ILE CA C 13 58.994 0.280 . 1 . . . . 2711 ILE CA . 17536 1 427 . 2 2 7 7 ILE CB C 13 42.690 0.280 . 1 . . . . 2711 ILE CB . 17536 1 428 . 2 2 7 7 ILE CG1 C 13 28.471 0.033 . 1 . . . . 2711 ILE CG1 . 17536 1 429 . 2 2 7 7 ILE CG2 C 13 18.885 0.280 . 1 . . . . 2711 ILE CG2 . 17536 1 430 . 2 2 7 7 ILE CD1 C 13 15.480 0.280 . 1 . . . . 2711 ILE CD1 . 17536 1 431 . 2 2 8 8 ILE H H 1 8.844 0.005 . 1 . . . . 2712 ILE H . 17536 1 432 . 2 2 8 8 ILE HA H 1 4.008 0.005 . 1 . . . . 2712 ILE HA . 17536 1 433 . 2 2 8 8 ILE HB H 1 1.629 0.007 . 1 . . . . 2712 ILE HB . 17536 1 434 . 2 2 8 8 ILE HG12 H 1 1.625 0.001 . 2 . . . . 2712 ILE HG12 . 17536 1 435 . 2 2 8 8 ILE HG13 H 1 1.624 0.005 . 2 . . . . 2712 ILE HG13 . 17536 1 436 . 2 2 8 8 ILE HG21 H 1 0.593 0.006 . 1 . . . . 2712 ILE HG2 . 17536 1 437 . 2 2 8 8 ILE HG22 H 1 0.593 0.006 . 1 . . . . 2712 ILE HG2 . 17536 1 438 . 2 2 8 8 ILE HG23 H 1 0.593 0.006 . 1 . . . . 2712 ILE HG2 . 17536 1 439 . 2 2 8 8 ILE HD11 H 1 0.752 0.010 . 1 . . . . 2712 ILE HD1 . 17536 1 440 . 2 2 8 8 ILE HD12 H 1 0.752 0.010 . 1 . . . . 2712 ILE HD1 . 17536 1 441 . 2 2 8 8 ILE HD13 H 1 0.752 0.010 . 1 . . . . 2712 ILE HD1 . 17536 1 442 . 2 2 8 8 ILE CA C 13 61.875 0.280 . 1 . . . . 2712 ILE CA . 17536 1 443 . 2 2 8 8 ILE CB C 13 38.320 0.280 . 1 . . . . 2712 ILE CB . 17536 1 444 . 2 2 8 8 ILE CG1 C 13 28.856 0.280 . 1 . . . . 2712 ILE CG1 . 17536 1 445 . 2 2 8 8 ILE CG2 C 13 18.268 0.280 . 1 . . . . 2712 ILE CG2 . 17536 1 446 . 2 2 8 8 ILE CD1 C 13 14.623 0.280 . 1 . . . . 2712 ILE CD1 . 17536 1 447 . 2 2 9 9 VAL H H 1 8.719 0.006 . 1 . . . . 2713 VAL H . 17536 1 448 . 2 2 9 9 VAL HA H 1 4.549 0.010 . 1 . . . . 2713 VAL HA . 17536 1 449 . 2 2 9 9 VAL HB H 1 2.316 0.008 . 1 . . . . 2713 VAL HB . 17536 1 450 . 2 2 9 9 VAL HG11 H 1 0.926 0.009 . 2 . . . . 2713 VAL HG1 . 17536 1 451 . 2 2 9 9 VAL HG12 H 1 0.926 0.009 . 2 . . . . 2713 VAL HG1 . 17536 1 452 . 2 2 9 9 VAL HG13 H 1 0.926 0.009 . 2 . . . . 2713 VAL HG1 . 17536 1 453 . 2 2 9 9 VAL HG21 H 1 0.860 0.010 . 2 . . . . 2713 VAL HG2 . 17536 1 454 . 2 2 9 9 VAL HG22 H 1 0.860 0.010 . 2 . . . . 2713 VAL HG2 . 17536 1 455 . 2 2 9 9 VAL HG23 H 1 0.860 0.010 . 2 . . . . 2713 VAL HG2 . 17536 1 456 . 2 2 9 9 VAL CA C 13 60.387 0.280 . 1 . . . . 2713 VAL CA . 17536 1 457 . 2 2 9 9 VAL CB C 13 33.781 0.280 . 1 . . . . 2713 VAL CB . 17536 1 458 . 2 2 9 9 VAL CG1 C 13 23.267 0.151 . 2 . . . . 2713 VAL CG1 . 17536 1 459 . 2 2 9 9 VAL CG2 C 13 23.120 0.151 . 2 . . . . 2713 VAL CG2 . 17536 1 460 . 2 2 10 10 TRP H H 1 7.698 0.004 . 1 . . . . 2714 TRP H . 17536 1 461 . 2 2 10 10 TRP HA H 1 4.526 0.008 . 1 . . . . 2714 TRP HA . 17536 1 462 . 2 2 10 10 TRP HB2 H 1 3.348 0.008 . 2 . . . . 2714 TRP HB2 . 17536 1 463 . 2 2 10 10 TRP HB3 H 1 2.603 0.200 . 2 . . . . 2714 TRP HB3 . 17536 1 464 . 2 2 10 10 TRP HD1 H 1 7.205 0.006 . 1 . . . . 2714 TRP HD1 . 17536 1 465 . 2 2 10 10 TRP HE1 H 1 10.018 0.040 . 1 . . . . 2714 TRP HE1 . 17536 1 466 . 2 2 10 10 TRP HE3 H 1 5.924 0.005 . 1 . . . . 2714 TRP HE3 . 17536 1 467 . 2 2 10 10 TRP HZ2 H 1 7.403 0.004 . 4 . . . . 2714 TRP HZ2 . 17536 1 468 . 2 2 10 10 TRP HZ3 H 1 6.604 0.005 . 4 . . . . 2714 TRP HZ3 . 17536 1 469 . 2 2 10 10 TRP HH2 H 1 7.053 0.004 . 1 . . . . 2714 TRP HH2 . 17536 1 470 . 2 2 10 10 TRP CA C 13 59.014 0.280 . 1 . . . . 2714 TRP CA . 17536 1 471 . 2 2 10 10 TRP CD1 C 13 126.886 0.280 . 1 . . . . 2714 TRP CD1 . 17536 1 472 . 2 2 10 10 TRP CE3 C 13 118.655 0.280 . 1 . . . . 2714 TRP CE3 . 17536 1 473 . 2 2 10 10 TRP CZ2 C 13 114.329 0.280 . 1 . . . . 2714 TRP CZ2 . 17536 1 474 . 2 2 10 10 TRP CZ3 C 13 121.707 0.280 . 1 . . . . 2714 TRP CZ3 . 17536 1 475 . 2 2 10 10 TRP CH2 C 13 123.901 0.280 . 1 . . . . 2714 TRP CH2 . 17536 1 476 . 2 2 11 11 GLU H H 1 6.895 0.004 . 1 . . . . 2715 GLU H . 17536 1 477 . 2 2 11 11 GLU HA H 1 4.387 0.007 . 1 . . . . 2715 GLU HA . 17536 1 478 . 2 2 11 11 GLU HB2 H 1 1.645 0.012 . 2 . . . . 2715 GLU HB2 . 17536 1 479 . 2 2 11 11 GLU HB3 H 1 1.505 0.014 . 2 . . . . 2715 GLU HB3 . 17536 1 480 . 2 2 11 11 GLU HG2 H 1 1.853 0.007 . 2 . . . . 2715 GLU HG2 . 17536 1 481 . 2 2 11 11 GLU HG3 H 1 1.853 0.007 . 2 . . . . 2715 GLU HG3 . 17536 1 482 . 2 2 11 11 GLU CA C 13 54.076 0.280 . 1 . . . . 2715 GLU CA . 17536 1 483 . 2 2 11 11 GLU CB C 13 34.104 0.006 . 1 . . . . 2715 GLU CB . 17536 1 484 . 2 2 11 11 GLU CG C 13 36.518 0.280 . 1 . . . . 2715 GLU CG . 17536 1 485 . 2 2 12 12 LYS H H 1 8.001 0.009 . 1 . . . . 2716 LYS H . 17536 1 486 . 2 2 12 12 LYS HA H 1 3.529 0.004 . 1 . . . . 2716 LYS HA . 17536 1 487 . 2 2 12 12 LYS HB2 H 1 1.840 0.007 . 2 . . . . 2716 LYS HB2 . 17536 1 488 . 2 2 12 12 LYS HB3 H 1 1.758 0.009 . 2 . . . . 2716 LYS HB3 . 17536 1 489 . 2 2 12 12 LYS HG2 H 1 1.474 0.022 . 2 . . . . 2716 LYS HG2 . 17536 1 490 . 2 2 12 12 LYS HG3 H 1 1.355 0.035 . 2 . . . . 2716 LYS HG3 . 17536 1 491 . 2 2 12 12 LYS HD2 H 1 1.700 0.027 . 2 . . . . 2716 LYS HD2 . 17536 1 492 . 2 2 12 12 LYS HD3 H 1 1.700 0.027 . 2 . . . . 2716 LYS HD3 . 17536 1 493 . 2 2 12 12 LYS HE2 H 1 3.097 0.139 . 2 . . . . 2716 LYS HE2 . 17536 1 494 . 2 2 12 12 LYS HE3 H 1 3.097 0.139 . 2 . . . . 2716 LYS HE3 . 17536 1 495 . 2 2 12 12 LYS CA C 13 55.707 0.280 . 1 . . . . 2716 LYS CA . 17536 1 496 . 2 2 12 12 LYS CB C 13 30.513 0.025 . 1 . . . . 2716 LYS CB . 17536 1 497 . 2 2 12 12 LYS CG C 13 25.533 0.012 . 1 . . . . 2716 LYS CG . 17536 1 498 . 2 2 12 12 LYS CD C 13 29.764 0.280 . 1 . . . . 2716 LYS CD . 17536 1 499 . 2 2 12 12 LYS CE C 13 42.168 0.280 . 1 . . . . 2716 LYS CE . 17536 1 500 . 2 2 13 13 LYS H H 1 7.867 0.006 . 1 . . . . 2717 LYS H . 17536 1 501 . 2 2 13 13 LYS HA H 1 4.104 0.005 . 1 . . . . 2717 LYS HA . 17536 1 502 . 2 2 13 13 LYS HB2 H 1 1.719 0.010 . 2 . . . . 2717 LYS HB2 . 17536 1 503 . 2 2 13 13 LYS HB3 H 1 1.581 0.014 . 2 . . . . 2717 LYS HB3 . 17536 1 504 . 2 2 13 13 LYS HG2 H 1 1.304 0.034 . 2 . . . . 2717 LYS HG2 . 17536 1 505 . 2 2 13 13 LYS HG3 H 1 1.240 0.011 . 2 . . . . 2717 LYS HG3 . 17536 1 506 . 2 2 13 13 LYS HD2 H 1 1.576 0.057 . 2 . . . . 2717 LYS HD2 . 17536 1 507 . 2 2 13 13 LYS HD3 H 1 1.576 0.057 . 2 . . . . 2717 LYS HD3 . 17536 1 508 . 2 2 13 13 LYS HE2 H 1 2.865 0.008 . 2 . . . . 2717 LYS HE2 . 17536 1 509 . 2 2 13 13 LYS HE3 H 1 2.865 0.008 . 2 . . . . 2717 LYS HE3 . 17536 1 510 . 2 2 13 13 LYS CA C 13 56.677 0.280 . 1 . . . . 2717 LYS CA . 17536 1 511 . 2 2 13 13 LYS CB C 13 34.336 0.025 . 1 . . . . 2717 LYS CB . 17536 1 512 . 2 2 13 13 LYS CG C 13 25.550 0.280 . 1 . . . . 2717 LYS CG . 17536 1 513 . 2 2 13 13 LYS CD C 13 29.477 0.280 . 1 . . . . 2717 LYS CD . 17536 1 514 . 2 2 13 13 LYS CE C 13 41.853 0.280 . 1 . . . . 2717 LYS CE . 17536 1 stop_ save_