data_6304 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6304 _Entry.Title ; Amide chemical shifts of mature human SUMO-1 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2004-08-27 _Entry.Accession_date 2004-08-27 _Entry.Last_release_date 2004-11-29 _Entry.Original_release_date 2004-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lawrence McIntosh . P. . 6304 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6304 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 93 6304 '15N chemical shifts' 93 6304 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-11-29 2004-08-27 original author . 6304 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6305 'RanGAP1 C-domain' 6304 BMRB 6306 'Sumoylated RanGAP1' 6304 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6304 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15355965 _Citation.Full_citation . _Citation.Title 'Structural and Dynamic Independence of Isopeptide-linked RanGAP1 and SUMO-1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 47 _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 49131 _Citation.Page_last 49137 _Citation.Year 2004 _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 Matthew Macauley . S. . 6304 1 2 Wesley Errington . J. . 6304 1 3 Mark Okon . . . 6304 1 4 Manuela Scharpf . . . 6304 1 5 Cameron Mackereth . D. . 6304 1 6 Brenda Schulman . A. . 6304 1 7 Lawrence McIntosh . P. . 6304 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID sumo 6304 1 'ubiquitin-like protein' 6304 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system _Assembly.Entry_ID 6304 _Assembly.ID 1 _Assembly.Name SUMO-1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Residues 1-97 of mature human sumo-1' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6304 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SUMO-1 1 $SUMO-1 . . . native . . . . . 6304 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SUMO-1 system 6304 1 SUMO-1 abbreviation 6304 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Sumoylation (covalent isopeptide linkage of Gly97 to the side chain amino group of a lysine in a target protein) ; 6304 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUMO-1 _Entity.Sf_category entity _Entity.Sf_framecode SUMO-1 _Entity.Entry_ID 6304 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SUMO-1 _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 ; GSHMSDQEAKPSTEDLGDKK EGEYIKLKVIGQDSSEIHFK VKMTTHLKKLKESYCQRQGV PMNSLRFLFEGQRIADNHTP KELGMEEEDVIEVYQEQTGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16611 . SUMO1 . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 2 no BMRB 17536 . SUMO1 . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 3 no BMRB 25299 . entity . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 4 no PDB 1A5R . "Structure Determination Of The Small Ubiquitin-Related Modifier Sumo-1, Nmr, 10 Structures" . . . . . 97.00 103 100.00 100.00 1.47e-63 . . . . 6304 1 5 no PDB 1TGZ . "Structure Of Human Senp2 In Complex With Sumo-1" . . . . . 80.00 80 100.00 100.00 1.56e-50 . . . . 6304 1 6 no PDB 1WYW . "Crystal Structure Of Sumo1-Conjugated Thymine Dna Glycosylase" . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 7 no PDB 1Y8R . "Sumo E1 Activating Enzyme Sae1-Sae2-Sumo1-Mg-Atp Complex" . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 8 no PDB 1Z5S . "Crystal Structure Of A Complex Between Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" . . . . . 80.00 82 100.00 100.00 1.63e-50 . . . . 6304 1 9 no PDB 2ASQ . "Solution Structure Of Sumo-1 In Complex With A Sumo-Binding Motif (Sbm)" . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 10 no PDB 2BF8 . "Crystal Structure Of Sumo Modified Ubiquitin Conjugating Enzyme E2-25k" . . . . . 77.00 77 100.00 100.00 1.55e-48 . . . . 6304 1 11 no PDB 2G4D . "Crystal Structure Of Human Senp1 Mutant (C603s) In Complex With Sumo-1" . . . . . 78.00 78 100.00 100.00 3.54e-49 . . . . 6304 1 12 no PDB 2IO2 . "Crystal Structure Of Human Senp2 In Complex With Rangap1-sumo-1" . . . . . 80.00 82 100.00 100.00 1.63e-50 . . . . 6304 1 13 no PDB 2IY0 . "Senp1 (Mutant) Sumo1 Rangap" . . . . . 78.00 82 100.00 100.00 2.99e-49 . . . . 6304 1 14 no PDB 2IY1 . "Senp1 (Mutant) Full Length Sumo1" . . . . . 78.00 83 100.00 100.00 4.21e-49 . . . . 6304 1 15 no PDB 2KQS . "Phosphorylation Of Sumo-interacting Motif By Ck2 Enhances Daxx Sumo Binding Activity" . . . . . 97.00 99 100.00 100.00 1.65e-63 . . . . 6304 1 16 no PDB 2LAS . "Molecular Determinants Of Paralogue-Specific Sumo-Sim Recognition" . . . . . 78.00 78 100.00 100.00 3.54e-49 . . . . 6304 1 17 no PDB 2MW5 . "Backbone Fold Of Human Small Ubiquitin Like Modifier Protein-1 (sumo- 1) Based On Prot3d-nmr Approach" . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 18 no PDB 2PE6 . "Non-Covalent Complex Between Human Sumo-1 And Human Ubc9" . . . . . 97.00 97 100.00 100.00 1.66e-63 . . . . 6304 1 19 no PDB 2UYZ . "Non-Covalent Complex Between Ubc9 And Sumo1" . . . . . 78.00 79 100.00 100.00 3.34e-49 . . . . 6304 1 20 no PDB 2VRR . "Structure Of Sumo Modified Ubc9" . . . . . 78.00 79 100.00 100.00 3.34e-49 . . . . 6304 1 21 no PDB 3KYC . "Human Sumo E1 Complex With A Sumo1-Amp Mimic" . . . . . 97.00 97 98.97 98.97 1.17e-62 . . . . 6304 1 22 no PDB 3KYD . "Human Sumo E1~sumo1-amp Tetrahedral Intermediate Mimic" . . . . . 98.00 115 98.98 98.98 3.33e-63 . . . . 6304 1 23 no PDB 3RZW . "Crystal Structure Of The Monobody Ysmb-9 Bound To Human Sumo1" . . . . . 97.00 99 98.97 98.97 2.08e-62 . . . . 6304 1 24 no PDB 3UIP . "Complex Between Human Rangap1-sumo1, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" . . . . . 80.00 80 100.00 100.00 1.56e-50 . . . . 6304 1 25 no PDB 4WJN . "Crystal Structure Of Sumo1 In Complex With Phosphorylated Pml" . . . . . 81.00 83 98.77 98.77 4.52e-50 . . . . 6304 1 26 no PDB 4WJO . "Crystal Structure Of Sumo1 In Complex With Pml" . . . . . 81.00 83 98.77 98.77 4.52e-50 . . . . 6304 1 27 no PDB 4WJP . "Crystal Structure Of Sumo1 In Complex With Phosphorylated Daxx" . . . . . 81.00 83 98.77 98.77 4.52e-50 . . . . 6304 1 28 no PDB 4WJQ . "Crystal Structure Of Sumo1 In Complex With Daxx" . . . . . 81.00 83 98.77 98.77 4.52e-50 . . . . 6304 1 29 no DBJ BAB22172 . "unnamed protein product [Mus musculus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 30 no DBJ BAB27379 . "unnamed protein product [Mus musculus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 31 no DBJ BAB93477 . "ubiquitin-homology domain protein PIC1 [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 32 no DBJ BAC40739 . "unnamed protein product [Mus musculus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 33 no DBJ BAE35024 . "unnamed protein product [Mus musculus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 34 no EMBL CAA67898 . "SMT3C protein [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 35 no EMBL CAG31129 . "hypothetical protein RCJMB04_2j18 [Gallus gallus]" . . . . . 97.00 101 97.94 97.94 4.20e-62 . . . . 6304 1 36 no EMBL CAG46944 . "UBL1 [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 37 no EMBL CAG46953 . "UBL1 [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 38 no EMBL CAH92616 . "hypothetical protein [Pongo abelii]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 39 no GB AAB39999 . "sentrin [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 40 no GB AAB40388 . "ubiquitin-homology domain protein PIC1 [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 41 no GB AAB40390 . "gap modifying protein 1 [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 42 no GB AAC39959 . "ubiquitin-homology domain protein [Mus musculus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 43 no GB AAC50733 . "similar to ubiquitin and to yeast Smt3p (suppressor of MIF2); Method: conceptual translation supplied by author [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 44 no REF NP_001005781 . "small ubiquitin-related modifier 1 isoform a precursor [Homo sapiens]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 45 no REF NP_001005782 . "small ubiquitin-related modifier 1 isoform b precursor [Homo sapiens]" . . . . . 69.00 76 100.00 100.00 9.91e-43 . . . . 6304 1 46 no REF NP_001009672 . "small ubiquitin-related modifier 1 precursor [Rattus norvegicus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 47 no REF NP_001030535 . "small ubiquitin-related modifier 1 precursor [Bos taurus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 48 no REF NP_001106146 . "small ubiquitin-related modifier 1 precursor [Sus scrofa]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 49 no SP A7WLH8 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor [Sus scrofa]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 50 no SP P63165 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=GAP-modifying protein 1; Short=GMP1; AltName: Ful" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 51 no SP P63166 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=SMT3 homolog 3; AltName: Full=Ubiquitin-homology " . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 52 no SP Q2EF74 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor [Ictidomys tridecemlineatus]" . . . . . 97.00 101 100.00 100.00 1.51e-63 . . . . 6304 1 53 no SP Q5E9D1 . "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor [Bos taurus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 54 no TPG DAA32560 . "TPA: small ubiquitin-related modifier 1 precursor [Bos taurus]" . . . . . 97.00 101 100.00 100.00 1.66e-63 . . . . 6304 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SUMO-1 common 6304 1 SUMO-1 abbreviation 6304 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 -3 GLY . 6304 1 2 -2 SER . 6304 1 3 -1 HIS . 6304 1 4 1 MET . 6304 1 5 2 SER . 6304 1 6 3 ASP . 6304 1 7 4 GLN . 6304 1 8 5 GLU . 6304 1 9 6 ALA . 6304 1 10 7 LYS . 6304 1 11 8 PRO . 6304 1 12 9 SER . 6304 1 13 10 THR . 6304 1 14 11 GLU . 6304 1 15 12 ASP . 6304 1 16 13 LEU . 6304 1 17 14 GLY . 6304 1 18 15 ASP . 6304 1 19 16 LYS . 6304 1 20 17 LYS . 6304 1 21 18 GLU . 6304 1 22 19 GLY . 6304 1 23 20 GLU . 6304 1 24 21 TYR . 6304 1 25 22 ILE . 6304 1 26 23 LYS . 6304 1 27 24 LEU . 6304 1 28 25 LYS . 6304 1 29 26 VAL . 6304 1 30 27 ILE . 6304 1 31 28 GLY . 6304 1 32 29 GLN . 6304 1 33 30 ASP . 6304 1 34 31 SER . 6304 1 35 32 SER . 6304 1 36 33 GLU . 6304 1 37 34 ILE . 6304 1 38 35 HIS . 6304 1 39 36 PHE . 6304 1 40 37 LYS . 6304 1 41 38 VAL . 6304 1 42 39 LYS . 6304 1 43 40 MET . 6304 1 44 41 THR . 6304 1 45 42 THR . 6304 1 46 43 HIS . 6304 1 47 44 LEU . 6304 1 48 45 LYS . 6304 1 49 46 LYS . 6304 1 50 47 LEU . 6304 1 51 48 LYS . 6304 1 52 49 GLU . 6304 1 53 50 SER . 6304 1 54 51 TYR . 6304 1 55 52 CYS . 6304 1 56 53 GLN . 6304 1 57 54 ARG . 6304 1 58 55 GLN . 6304 1 59 56 GLY . 6304 1 60 57 VAL . 6304 1 61 58 PRO . 6304 1 62 59 MET . 6304 1 63 60 ASN . 6304 1 64 61 SER . 6304 1 65 62 LEU . 6304 1 66 63 ARG . 6304 1 67 64 PHE . 6304 1 68 65 LEU . 6304 1 69 66 PHE . 6304 1 70 67 GLU . 6304 1 71 68 GLY . 6304 1 72 69 GLN . 6304 1 73 70 ARG . 6304 1 74 71 ILE . 6304 1 75 72 ALA . 6304 1 76 73 ASP . 6304 1 77 74 ASN . 6304 1 78 75 HIS . 6304 1 79 76 THR . 6304 1 80 77 PRO . 6304 1 81 78 LYS . 6304 1 82 79 GLU . 6304 1 83 80 LEU . 6304 1 84 81 GLY . 6304 1 85 82 MET . 6304 1 86 83 GLU . 6304 1 87 84 GLU . 6304 1 88 85 GLU . 6304 1 89 86 ASP . 6304 1 90 87 VAL . 6304 1 91 88 ILE . 6304 1 92 89 GLU . 6304 1 93 90 VAL . 6304 1 94 91 TYR . 6304 1 95 92 GLN . 6304 1 96 93 GLU . 6304 1 97 94 GLN . 6304 1 98 95 THR . 6304 1 99 96 GLY . 6304 1 100 97 GLY . 6304 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 . GLY 1 1 6304 1 . SER 2 2 6304 1 . HIS 3 3 6304 1 . MET 4 4 6304 1 . SER 5 5 6304 1 . ASP 6 6 6304 1 . GLN 7 7 6304 1 . GLU 8 8 6304 1 . ALA 9 9 6304 1 . LYS 10 10 6304 1 . PRO 11 11 6304 1 . SER 12 12 6304 1 . THR 13 13 6304 1 . GLU 14 14 6304 1 . ASP 15 15 6304 1 . LEU 16 16 6304 1 . GLY 17 17 6304 1 . ASP 18 18 6304 1 . LYS 19 19 6304 1 . LYS 20 20 6304 1 . GLU 21 21 6304 1 . GLY 22 22 6304 1 . GLU 23 23 6304 1 . TYR 24 24 6304 1 . ILE 25 25 6304 1 . LYS 26 26 6304 1 . LEU 27 27 6304 1 . LYS 28 28 6304 1 . VAL 29 29 6304 1 . ILE 30 30 6304 1 . GLY 31 31 6304 1 . GLN 32 32 6304 1 . ASP 33 33 6304 1 . SER 34 34 6304 1 . SER 35 35 6304 1 . GLU 36 36 6304 1 . ILE 37 37 6304 1 . HIS 38 38 6304 1 . PHE 39 39 6304 1 . LYS 40 40 6304 1 . VAL 41 41 6304 1 . LYS 42 42 6304 1 . MET 43 43 6304 1 . THR 44 44 6304 1 . THR 45 45 6304 1 . HIS 46 46 6304 1 . LEU 47 47 6304 1 . LYS 48 48 6304 1 . LYS 49 49 6304 1 . LEU 50 50 6304 1 . LYS 51 51 6304 1 . GLU 52 52 6304 1 . SER 53 53 6304 1 . TYR 54 54 6304 1 . CYS 55 55 6304 1 . GLN 56 56 6304 1 . ARG 57 57 6304 1 . GLN 58 58 6304 1 . GLY 59 59 6304 1 . VAL 60 60 6304 1 . PRO 61 61 6304 1 . MET 62 62 6304 1 . ASN 63 63 6304 1 . SER 64 64 6304 1 . LEU 65 65 6304 1 . ARG 66 66 6304 1 . PHE 67 67 6304 1 . LEU 68 68 6304 1 . PHE 69 69 6304 1 . GLU 70 70 6304 1 . GLY 71 71 6304 1 . GLN 72 72 6304 1 . ARG 73 73 6304 1 . ILE 74 74 6304 1 . ALA 75 75 6304 1 . ASP 76 76 6304 1 . ASN 77 77 6304 1 . HIS 78 78 6304 1 . THR 79 79 6304 1 . PRO 80 80 6304 1 . LYS 81 81 6304 1 . GLU 82 82 6304 1 . LEU 83 83 6304 1 . GLY 84 84 6304 1 . MET 85 85 6304 1 . GLU 86 86 6304 1 . GLU 87 87 6304 1 . GLU 88 88 6304 1 . ASP 89 89 6304 1 . VAL 90 90 6304 1 . ILE 91 91 6304 1 . GLU 92 92 6304 1 . VAL 93 93 6304 1 . TYR 94 94 6304 1 . GLN 95 95 6304 1 . GLU 96 96 6304 1 . GLN 97 97 6304 1 . THR 98 98 6304 1 . GLY 99 99 6304 1 . GLY 100 100 6304 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 6304 _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 $SUMO-1 . 9606 organism . 'Homo sapians' 'Homo sapian' . . Eukaryota Animalia Homo sapians . . . . . . . . . . . . . . . . . . . . . 6304 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 6304 _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 $SUMO-1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . . . . pET28a . . . . . . 6304 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 6304 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SUMO-1 . . . 1 $SUMO-1 . . . . . . . . . . 6304 1 2 KCl . . . . . . . 100 . . mM . . . . 6304 1 3 KPhos . . . . . . . 10 . . mM . . . . 6304 1 4 DTT . . . . . . . 2 . . mM . . . . 6304 1 5 D2O . . . . . . . 10 . . % . . . . 6304 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 6304 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 6304 1 temperature 290 0 K 6304 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 6304 _Software.ID 1 _Software.Name NMRpipe _Software.Version . _Software.Details . save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 6304 _Software.ID 2 _Software.Name Felix _Software.Version . _Software.Details . save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6304 _Software.ID 3 _Software.Name Sparky _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6304 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6304 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Unity . 500 . . . 6304 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 6304 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6304 1 2 '15N-editted NOESY-HSQC' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6304 1 3 '15N-editted TOCSY-HSQC' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6304 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6304 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6304 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15N-editted NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6304 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N-editted TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6304 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 'outside sample' cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6304 1 N 15 DSS nitrogen . . . . ppm 0 external indirect 0.101329118 'outside sample' cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6304 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6304 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 6304 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 5 5 SER H H 1 8.463 0.02 . 1 . . . . . . . . 6304 1 2 . 1 1 5 5 SER N N 15 117.042 0.1 . 1 . . . . . . . . 6304 1 3 . 1 1 6 6 ASP H H 1 8.474 0.02 . 1 . . . . . . . . 6304 1 4 . 1 1 6 6 ASP N N 15 122.335 0.1 . 1 . . . . . . . . 6304 1 5 . 1 1 7 7 GLN H H 1 8.255 0.02 . 1 . . . . . . . . 6304 1 6 . 1 1 7 7 GLN N N 15 119.711 0.1 . 1 . . . . . . . . 6304 1 7 . 1 1 8 8 GLU H H 1 8.282 0.02 . 1 . . . . . . . . 6304 1 8 . 1 1 8 8 GLU N N 15 121.577 0.1 . 1 . . . . . . . . 6304 1 9 . 1 1 9 9 ALA H H 1 8.282 0.02 . 1 . . . . . . . . 6304 1 10 . 1 1 9 9 ALA N N 15 125.409 0.1 . 1 . . . . . . . . 6304 1 11 . 1 1 10 10 LYS H H 1 8.323 0.02 . 1 . . . . . . . . 6304 1 12 . 1 1 10 10 LYS N N 15 122.365 0.1 . 1 . . . . . . . . 6304 1 13 . 1 1 12 12 SER H H 1 8.611 0.02 . 1 . . . . . . . . 6304 1 14 . 1 1 12 12 SER N N 15 116.956 0.1 . 1 . . . . . . . . 6304 1 15 . 1 1 13 13 THR H H 1 8.263 0.02 . 1 . . . . . . . . 6304 1 16 . 1 1 13 13 THR N N 15 115.914 0.1 . 1 . . . . . . . . 6304 1 17 . 1 1 14 14 GLU H H 1 8.379 0.02 . 1 . . . . . . . . 6304 1 18 . 1 1 14 14 GLU N N 15 123.107 0.1 . 1 . . . . . . . . 6304 1 19 . 1 1 15 15 ASP H H 1 8.428 0.02 . 1 . . . . . . . . 6304 1 20 . 1 1 15 15 ASP N N 15 122.263 0.1 . 1 . . . . . . . . 6304 1 21 . 1 1 16 16 LEU H H 1 8.411 0.02 . 1 . . . . . . . . 6304 1 22 . 1 1 16 16 LEU N N 15 123.781 0.1 . 1 . . . . . . . . 6304 1 23 . 1 1 17 17 GLY H H 1 8.474 0.02 . 1 . . . . . . . . 6304 1 24 . 1 1 17 17 GLY N N 15 108.979 0.1 . 1 . . . . . . . . 6304 1 25 . 1 1 18 18 ASP H H 1 8.223 0.02 . 1 . . . . . . . . 6304 1 26 . 1 1 18 18 ASP N N 15 120.494 0.1 . 1 . . . . . . . . 6304 1 27 . 1 1 19 19 LYS H H 1 8.448 0.02 . 1 . . . . . . . . 6304 1 28 . 1 1 19 19 LYS N N 15 122.135 0.1 . 1 . . . . . . . . 6304 1 29 . 1 1 20 20 LYS H H 1 8.362 0.02 . 1 . . . . . . . . 6304 1 30 . 1 1 20 20 LYS N N 15 122.148 0.1 . 1 . . . . . . . . 6304 1 31 . 1 1 21 21 GLU H H 1 8.509 0.02 . 1 . . . . . . . . 6304 1 32 . 1 1 21 21 GLU N N 15 121.949 0.1 . 1 . . . . . . . . 6304 1 33 . 1 1 22 22 GLY H H 1 8.468 0.02 . 1 . . . . . . . . 6304 1 34 . 1 1 22 22 GLY N N 15 109.737 0.1 . 1 . . . . . . . . 6304 1 35 . 1 1 23 23 GLU H H 1 8.317 0.02 . 1 . . . . . . . . 6304 1 36 . 1 1 23 23 GLU N N 15 121.365 0.1 . 1 . . . . . . . . 6304 1 37 . 1 1 24 24 TYR H H 1 8.383 0.02 . 1 . . . . . . . . 6304 1 38 . 1 1 24 24 TYR N N 15 119.393 0.1 . 1 . . . . . . . . 6304 1 39 . 1 1 25 25 ILE H H 1 9.175 0.02 . 1 . . . . . . . . 6304 1 40 . 1 1 25 25 ILE N N 15 116.765 0.1 . 1 . . . . . . . . 6304 1 41 . 1 1 26 26 LYS H H 1 8.634 0.02 . 1 . . . . . . . . 6304 1 42 . 1 1 26 26 LYS N N 15 124.403 0.1 . 1 . . . . . . . . 6304 1 43 . 1 1 27 27 LEU H H 1 8.953 0.02 . 1 . . . . . . . . 6304 1 44 . 1 1 27 27 LEU N N 15 124.192 0.1 . 1 . . . . . . . . 6304 1 45 . 1 1 28 28 LYS H H 1 8.643 0.02 . 1 . . . . . . . . 6304 1 46 . 1 1 28 28 LYS N N 15 120.731 0.1 . 1 . . . . . . . . 6304 1 47 . 1 1 29 29 VAL H H 1 9.123 0.02 . 1 . . . . . . . . 6304 1 48 . 1 1 29 29 VAL N N 15 124.16 0.1 . 1 . . . . . . . . 6304 1 49 . 1 1 30 30 ILE H H 1 9.085 0.02 . 1 . . . . . . . . 6304 1 50 . 1 1 30 30 ILE N N 15 128.351 0.1 . 1 . . . . . . . . 6304 1 51 . 1 1 31 31 GLY H H 1 8.495 0.02 . 1 . . . . . . . . 6304 1 52 . 1 1 31 31 GLY N N 15 113.374 0.1 . 1 . . . . . . . . 6304 1 53 . 1 1 32 32 GLN H H 1 8.768 0.02 . 1 . . . . . . . . 6304 1 54 . 1 1 32 32 GLN N N 15 120.547 0.1 . 1 . . . . . . . . 6304 1 55 . 1 1 33 33 ASP H H 1 8.354 0.02 . 1 . . . . . . . . 6304 1 56 . 1 1 33 33 ASP N N 15 118.411 0.1 . 1 . . . . . . . . 6304 1 57 . 1 1 34 34 SER H H 1 8.018 0.02 . 1 . . . . . . . . 6304 1 58 . 1 1 34 34 SER N N 15 111.168 0.1 . 1 . . . . . . . . 6304 1 59 . 1 1 35 35 SER H H 1 8.103 0.02 . 1 . . . . . . . . 6304 1 60 . 1 1 35 35 SER N N 15 117.554 0.1 . 1 . . . . . . . . 6304 1 61 . 1 1 36 36 GLU H H 1 8.626 0.02 . 1 . . . . . . . . 6304 1 62 . 1 1 36 36 GLU N N 15 121.813 0.1 . 1 . . . . . . . . 6304 1 63 . 1 1 37 37 ILE H H 1 8.832 0.02 . 1 . . . . . . . . 6304 1 64 . 1 1 37 37 ILE N N 15 125.094 0.1 . 1 . . . . . . . . 6304 1 65 . 1 1 38 38 HIS H H 1 8.7 0.02 . 1 . . . . . . . . 6304 1 66 . 1 1 38 38 HIS N N 15 125.705 0.1 . 1 . . . . . . . . 6304 1 67 . 1 1 39 39 PHE H H 1 9.121 0.02 . 1 . . . . . . . . 6304 1 68 . 1 1 39 39 PHE N N 15 120.04 0.1 . 1 . . . . . . . . 6304 1 69 . 1 1 40 40 LYS H H 1 8.793 0.02 . 1 . . . . . . . . 6304 1 70 . 1 1 40 40 LYS N N 15 123.822 0.1 . 1 . . . . . . . . 6304 1 71 . 1 1 41 41 VAL H H 1 9.156 0.02 . 1 . . . . . . . . 6304 1 72 . 1 1 41 41 VAL N N 15 119.736 0.1 . 1 . . . . . . . . 6304 1 73 . 1 1 42 42 LYS H H 1 8.63 0.02 . 1 . . . . . . . . 6304 1 74 . 1 1 42 42 LYS N N 15 122.371 0.1 . 1 . . . . . . . . 6304 1 75 . 1 1 43 43 MET H H 1 8.586 0.02 . 1 . . . . . . . . 6304 1 76 . 1 1 43 43 MET N N 15 120.03 0.1 . 1 . . . . . . . . 6304 1 77 . 1 1 44 44 THR H H 1 6.998 0.02 . 1 . . . . . . . . 6304 1 78 . 1 1 44 44 THR N N 15 100.178 0.1 . 1 . . . . . . . . 6304 1 79 . 1 1 45 45 THR H H 1 7.202 0.02 . 1 . . . . . . . . 6304 1 80 . 1 1 45 45 THR N N 15 120.652 0.1 . 1 . . . . . . . . 6304 1 81 . 1 1 46 46 HIS H H 1 8.819 0.02 . 1 . . . . . . . . 6304 1 82 . 1 1 46 46 HIS N N 15 126.371 0.1 . 1 . . . . . . . . 6304 1 83 . 1 1 47 47 LEU H H 1 9.365 0.02 . 1 . . . . . . . . 6304 1 84 . 1 1 47 47 LEU N N 15 124.831 0.1 . 1 . . . . . . . . 6304 1 85 . 1 1 48 48 LYS H H 1 8.553 0.02 . 1 . . . . . . . . 6304 1 86 . 1 1 48 48 LYS N N 15 121.459 0.1 . 1 . . . . . . . . 6304 1 87 . 1 1 49 49 LYS H H 1 7.521 0.02 . 1 . . . . . . . . 6304 1 88 . 1 1 49 49 LYS N N 15 114.079 0.1 . 1 . . . . . . . . 6304 1 89 . 1 1 50 50 LEU H H 1 6.755 0.02 . 1 . . . . . . . . 6304 1 90 . 1 1 50 50 LEU N N 15 121.972 0.1 . 1 . . . . . . . . 6304 1 91 . 1 1 51 51 LYS H H 1 7.575 0.02 . 1 . . . . . . . . 6304 1 92 . 1 1 51 51 LYS N N 15 118.305 0.1 . 1 . . . . . . . . 6304 1 93 . 1 1 52 52 GLU H H 1 8.515 0.02 . 1 . . . . . . . . 6304 1 94 . 1 1 52 52 GLU N N 15 118.16 0.1 . 1 . . . . . . . . 6304 1 95 . 1 1 53 53 SER H H 1 7.983 0.02 . 1 . . . . . . . . 6304 1 96 . 1 1 53 53 SER N N 15 115.728 0.1 . 1 . . . . . . . . 6304 1 97 . 1 1 54 54 TYR H H 1 8.856 0.02 . 1 . . . . . . . . 6304 1 98 . 1 1 54 54 TYR N N 15 122.731 0.1 . 1 . . . . . . . . 6304 1 99 . 1 1 55 55 CYS H H 1 8.688 0.02 . 1 . . . . . . . . 6304 1 100 . 1 1 55 55 CYS N N 15 117.468 0.1 . 1 . . . . . . . . 6304 1 101 . 1 1 56 56 GLN H H 1 8.339 0.02 . 1 . . . . . . . . 6304 1 102 . 1 1 56 56 GLN N N 15 119.252 0.1 . 1 . . . . . . . . 6304 1 103 . 1 1 57 57 ARG H H 1 8.028 0.02 . 1 . . . . . . . . 6304 1 104 . 1 1 57 57 ARG N N 15 120.21 0.1 . 1 . . . . . . . . 6304 1 105 . 1 1 58 58 GLN H H 1 7.823 0.02 . 1 . . . . . . . . 6304 1 106 . 1 1 58 58 GLN N N 15 114.213 0.1 . 1 . . . . . . . . 6304 1 107 . 1 1 59 59 GLY H H 1 7.947 0.02 . 1 . . . . . . . . 6304 1 108 . 1 1 59 59 GLY N N 15 109.817 0.1 . 1 . . . . . . . . 6304 1 109 . 1 1 60 60 VAL H H 1 7.668 0.02 . 1 . . . . . . . . 6304 1 110 . 1 1 60 60 VAL N N 15 112.076 0.1 . 1 . . . . . . . . 6304 1 111 . 1 1 62 62 MET H H 1 9.015 0.02 . 1 . . . . . . . . 6304 1 112 . 1 1 62 62 MET N N 15 124.568 0.1 . 1 . . . . . . . . 6304 1 113 . 1 1 63 63 ASN H H 1 8.439 0.02 . 1 . . . . . . . . 6304 1 114 . 1 1 63 63 ASN N N 15 113.252 0.1 . 1 . . . . . . . . 6304 1 115 . 1 1 64 64 SER H H 1 7.946 0.02 . 1 . . . . . . . . 6304 1 116 . 1 1 64 64 SER N N 15 113.147 0.1 . 1 . . . . . . . . 6304 1 117 . 1 1 65 65 LEU H H 1 7.28 0.02 . 1 . . . . . . . . 6304 1 118 . 1 1 65 65 LEU N N 15 121.012 0.1 . 1 . . . . . . . . 6304 1 119 . 1 1 66 66 ARG H H 1 9.011 0.02 . 1 . . . . . . . . 6304 1 120 . 1 1 66 66 ARG N N 15 120.207 0.1 . 1 . . . . . . . . 6304 1 121 . 1 1 67 67 PHE H H 1 8.937 0.02 . 1 . . . . . . . . 6304 1 122 . 1 1 67 67 PHE N N 15 122.595 0.1 . 1 . . . . . . . . 6304 1 123 . 1 1 68 68 LEU H H 1 9.755 0.02 . 1 . . . . . . . . 6304 1 124 . 1 1 68 68 LEU N N 15 124.274 0.1 . 1 . . . . . . . . 6304 1 125 . 1 1 69 69 PHE H H 1 8.978 0.02 . 1 . . . . . . . . 6304 1 126 . 1 1 69 69 PHE N N 15 119.456 0.1 . 1 . . . . . . . . 6304 1 127 . 1 1 70 70 GLU H H 1 9.388 0.02 . 1 . . . . . . . . 6304 1 128 . 1 1 70 70 GLU N N 15 129.292 0.1 . 1 . . . . . . . . 6304 1 129 . 1 1 71 71 GLY H H 1 8.878 0.02 . 1 . . . . . . . . 6304 1 130 . 1 1 71 71 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 6304 1 131 . 1 1 72 72 GLN H H 1 8.005 0.02 . 1 . . . . . . . . 6304 1 132 . 1 1 72 72 GLN N N 15 120.758 0.1 . 1 . . . . . . . . 6304 1 133 . 1 1 73 73 ARG H H 1 8.688 0.02 . 1 . . . . . . . . 6304 1 134 . 1 1 73 73 ARG N N 15 124.491 0.1 . 1 . . . . . . . . 6304 1 135 . 1 1 74 74 ILE H H 1 9.038 0.02 . 1 . . . . . . . . 6304 1 136 . 1 1 74 74 ILE N N 15 126.999 0.1 . 1 . . . . . . . . 6304 1 137 . 1 1 75 75 ALA H H 1 10.936 0.02 . 1 . . . . . . . . 6304 1 138 . 1 1 75 75 ALA N N 15 139.516 0.1 . 1 . . . . . . . . 6304 1 139 . 1 1 76 76 ASP H H 1 8.784 0.02 . 1 . . . . . . . . 6304 1 140 . 1 1 76 76 ASP N N 15 120.55 0.1 . 1 . . . . . . . . 6304 1 141 . 1 1 77 77 ASN H H 1 7.749 0.02 . 1 . . . . . . . . 6304 1 142 . 1 1 77 77 ASN N N 15 109.577 0.1 . 1 . . . . . . . . 6304 1 143 . 1 1 78 78 HIS H H 1 7.165 0.02 . 1 . . . . . . . . 6304 1 144 . 1 1 78 78 HIS N N 15 119.873 0.1 . 1 . . . . . . . . 6304 1 145 . 1 1 79 79 THR H H 1 7.326 0.02 . 1 . . . . . . . . 6304 1 146 . 1 1 79 79 THR N N 15 108.375 0.1 . 1 . . . . . . . . 6304 1 147 . 1 1 81 81 LYS H H 1 8.095 0.02 . 1 . . . . . . . . 6304 1 148 . 1 1 81 81 LYS N N 15 115.393 0.1 . 1 . . . . . . . . 6304 1 149 . 1 1 82 82 GLU H H 1 7.986 0.02 . 1 . . . . . . . . 6304 1 150 . 1 1 82 82 GLU N N 15 120.843 0.1 . 1 . . . . . . . . 6304 1 151 . 1 1 83 83 LEU H H 1 7.501 0.02 . 1 . . . . . . . . 6304 1 152 . 1 1 83 83 LEU N N 15 115.17 0.1 . 1 . . . . . . . . 6304 1 153 . 1 1 84 84 GLY H H 1 7.664 0.02 . 1 . . . . . . . . 6304 1 154 . 1 1 84 84 GLY N N 15 108.097 0.1 . 1 . . . . . . . . 6304 1 155 . 1 1 85 85 MET H H 1 7.643 0.02 . 1 . . . . . . . . 6304 1 156 . 1 1 85 85 MET N N 15 117.757 0.1 . 1 . . . . . . . . 6304 1 157 . 1 1 86 86 GLU H H 1 9.328 0.02 . 1 . . . . . . . . 6304 1 158 . 1 1 86 86 GLU N N 15 121.122 0.1 . 1 . . . . . . . . 6304 1 159 . 1 1 87 87 GLU H H 1 8.297 0.02 . 1 . . . . . . . . 6304 1 160 . 1 1 87 87 GLU N N 15 119.933 0.1 . 1 . . . . . . . . 6304 1 161 . 1 1 88 88 GLU H H 1 9.375 0.02 . 1 . . . . . . . . 6304 1 162 . 1 1 88 88 GLU N N 15 119.007 0.1 . 1 . . . . . . . . 6304 1 163 . 1 1 89 89 ASP H H 1 8.17 0.02 . 1 . . . . . . . . 6304 1 164 . 1 1 89 89 ASP N N 15 120.344 0.1 . 1 . . . . . . . . 6304 1 165 . 1 1 90 90 VAL H H 1 8.21 0.02 . 1 . . . . . . . . 6304 1 166 . 1 1 90 90 VAL N N 15 116.732 0.1 . 1 . . . . . . . . 6304 1 167 . 1 1 91 91 ILE H H 1 9.174 0.02 . 1 . . . . . . . . 6304 1 168 . 1 1 91 91 ILE N N 15 127.39 0.1 . 1 . . . . . . . . 6304 1 169 . 1 1 92 92 GLU H H 1 8.874 0.02 . 1 . . . . . . . . 6304 1 170 . 1 1 92 92 GLU N N 15 125.904 0.1 . 1 . . . . . . . . 6304 1 171 . 1 1 93 93 VAL H H 1 7.789 0.02 . 1 . . . . . . . . 6304 1 172 . 1 1 93 93 VAL N N 15 119.803 0.1 . 1 . . . . . . . . 6304 1 173 . 1 1 94 94 TYR H H 1 8.551 0.02 . 1 . . . . . . . . 6304 1 174 . 1 1 94 94 TYR N N 15 124.285 0.1 . 1 . . . . . . . . 6304 1 175 . 1 1 95 95 GLN H H 1 8.736 0.02 . 1 . . . . . . . . 6304 1 176 . 1 1 95 95 GLN N N 15 120.841 0.1 . 1 . . . . . . . . 6304 1 177 . 1 1 96 96 GLU H H 1 8.438 0.02 . 1 . . . . . . . . 6304 1 178 . 1 1 96 96 GLU N N 15 125.202 0.1 . 1 . . . . . . . . 6304 1 179 . 1 1 97 97 GLN H H 1 8.797 0.02 . 1 . . . . . . . . 6304 1 180 . 1 1 97 97 GLN N N 15 122.979 0.1 . 1 . . . . . . . . 6304 1 181 . 1 1 98 98 THR H H 1 8.409 0.02 . 1 . . . . . . . . 6304 1 182 . 1 1 98 98 THR N N 15 116.157 0.1 . 1 . . . . . . . . 6304 1 183 . 1 1 99 99 GLY H H 1 8.522 0.02 . 1 . . . . . . . . 6304 1 184 . 1 1 99 99 GLY N N 15 111.917 0.1 . 1 . . . . . . . . 6304 1 185 . 1 1 100 100 GLY H H 1 8.043 0.02 . 1 . . . . . . . . 6304 1 186 . 1 1 100 100 GLY N N 15 115.428 0.1 . 1 . . . . . . . . 6304 1 stop_ save_