data_6801 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6801 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for Human Small Ubiquitin-like Modifier Protein Isoform 2 (SUMO-2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-30 _Entry.Accession_date 2005-08-31 _Entry.Last_release_date 2007-04-11 _Entry.Original_release_date 2007-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chung-ke Chang . . . 6801 2 'Ying Hui' Wang . . . 6801 3 Tung-Liang Chung . . . 6801 4 Chi-Fon Chang . . . 6801 5 Steven Li . S.-L. . 6801 6 Tai-huang Huang . . . 6801 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6801 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 366 6801 '15N chemical shifts' 92 6801 '1H chemical shifts' 584 6801 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 . . 2007-04-11 2005-08-30 original author . 6801 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AWT 'BMRB Entry Tracking System' 6801 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6801 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure and dynamics of human SUMO-2' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Chung-ke Chang . . . 6801 1 2 'Ying Hui' Wang . . . 6801 1 3 Chi-Fon Chang . . . 6801 1 4 Tung-Liang Chung . . . 6801 1 5 Shi-chi Tien . . . 6801 1 6 Steven Li . S.-L. . 6801 1 7 Tai-huang Huang . . . 6801 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6801 _Assembly.ID 1 _Assembly.Name 'Human SUMO-2 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 'Human SUMO-2 monomer' 1 $SUMO-2_polypeptide . . yes native no no . . . 6801 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUMO-2_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode SUMO-2_polypeptide _Entity.Entry_ID 6801 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human SUMO-2' _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 ; MADEKPKEGVKTENNDHINL KVAGQDGSVVQFKIKRHTPL SKLMKAYCERQGLSMRQIRF RFDGQPINETDTPAQLEMED EDTIDVFQQQTGGVYY ; _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 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 11267 . "ubiquitin-like molecule" . . . . . 96.88 104 98.92 98.92 3.82e-61 . . . . 6801 1 2 no BMRB 19961 . entity_1 . . . . . 82.29 82 100.00 100.00 7.82e-51 . . . . 6801 1 3 no PDB 1WM2 . "Crystal Structure Of Human Sumo-2 Protein" . . . . . 81.25 78 100.00 100.00 4.08e-50 . . . . 6801 1 4 no PDB 1WM3 . "Crystal Structure Of Human Sumo-2 Protein" . . . . . 75.00 72 100.00 100.00 2.03e-45 . . . . 6801 1 5 no PDB 1WZ0 . "Solution Structure Of Human Sumo-2 (Smt3b), A Ubiquitin- Like Protein" . . . . . 96.88 104 98.92 98.92 3.82e-61 . . . . 6801 1 6 no PDB 2AWT . "Solution Structure Of Human Small Ubiquitin-Like Modifier Protein Isoform 2 (Sumo-2)" . . . . . 97.92 95 100.00 100.00 2.29e-62 . . . . 6801 1 7 no PDB 2CKH . "Senp1-sumo2 Complex" . . . . . 82.29 79 100.00 100.00 7.35e-51 . . . . 6801 1 8 no PDB 2D07 . "Crystal Structure Of Sumo-3-Modified Thymine-Dna Glycosylase" . . . . . 96.88 93 100.00 100.00 1.07e-61 . . . . 6801 1 9 no PDB 2IO0 . "Crystal Structure Of Human Senp2 In Complex With Presumo-2" . . . . . 84.38 91 100.00 100.00 7.72e-53 . . . . 6801 1 10 no PDB 2IO1 . "Crystal Structure Of Human Senp2 In Complex With Presumo-3" . . . . . 83.33 94 100.00 100.00 1.37e-51 . . . . 6801 1 11 no PDB 2IO3 . "Crystal Structure Of Human Senp2 In Complex With Rangap1- Sumo-2" . . . . . 82.29 81 100.00 100.00 5.79e-51 . . . . 6801 1 12 no PDB 2IYD . "Senp1 Covalent Complex With Sumo-2" . . . . . 84.38 81 100.00 100.00 1.38e-52 . . . . 6801 1 13 no PDB 2MP2 . "Solution Structure Of Sumo Dimer In Complex With Sim2-3 From Rnf4" . . . . . 82.29 82 100.00 100.00 7.82e-51 . . . . 6801 1 14 no PDB 2RPQ . "Solution Structure Of A Sumo-Interacting Motif Of Mbd1- Containing Chromatin-Associated Factor 1 Bound To Sumo-3" . . . . . 96.88 93 100.00 100.00 1.07e-61 . . . . 6801 1 15 no PDB 3UIN . "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2" . . . . . 83.33 80 100.00 100.00 9.75e-52 . . . . 6801 1 16 no PDB 3UIO . "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" . . . . . 83.33 80 100.00 100.00 9.75e-52 . . . . 6801 1 17 no PDB 3ZO5 . "Structure Of Senp2-loop1 In Complex With Presumo-2" . . . . . 84.38 89 100.00 100.00 1.01e-52 . . . . 6801 1 18 no PDB 4BKG . "Crystal Structure Of Human Disumo-2" . . . . . 85.42 168 100.00 100.00 3.58e-52 . . . . 6801 1 19 no PDB 4NPN . "Crystal Structure Of Human Tetra-sumo-2" . . . . . 86.46 102 98.80 100.00 1.49e-53 . . . . 6801 1 20 no DBJ BAB28360 . "unnamed protein product [Mus musculus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 21 no DBJ BAC39397 . "unnamed protein product [Mus musculus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 22 no DBJ BAE21037 . "unnamed protein product [Mus musculus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 23 no DBJ BAE35772 . "unnamed protein product [Mus musculus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 24 no DBJ BAE39412 . "unnamed protein product [Mus musculus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 25 no EMBL CAA67897 . "SMT3B protein [Homo sapiens]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 26 no EMBL CAG32064 . "hypothetical protein RCJMB04_17a7 [Gallus gallus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 27 no EMBL CAL37097 . "SUMO2 protein [Sus scrofa]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 28 no GB AAB49682 . "ubiquitin-like protein [Bos taurus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 29 no GB AAB92355 . "nonstructural protein P125-2 [Bovine viral diarrhea virus 1]" . . . . . 96.88 239 100.00 100.00 5.73e-60 . . . . 6801 1 30 no GB AAD45399 . "MIF2 suppressor [Homo sapiens]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 31 no GB AAH08450 . "SMT3 suppressor of mif two 3 homolog 2 (S. cerevisiae) [Homo sapiens]" . . . . . 98.96 95 98.95 100.00 7.06e-63 . . . . 6801 1 32 no GB AAH16775 . "SMT3 suppressor of mif two 3 homolog 2 (S. cerevisiae) [Homo sapiens]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 33 no REF NP_001003422 . "small ubiquitin-related modifier 2 precursor [Danio rerio]" . . . . . 96.88 96 98.92 100.00 3.65e-61 . . . . 6801 1 34 no REF NP_001074186 . "small ubiquitin-related modifier 2 precursor [Gallus gallus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 35 no REF NP_001165519 . "small ubiquitin-related modifier 3 [Oryzias latipes]" . . . . . 96.88 95 97.85 98.92 5.46e-60 . . . . 6801 1 36 no REF NP_001185620 . "small ubiquitin-related modifier 2 [Macaca mulatta]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 37 no REF NP_001231073 . "small ubiquitin-related modifier 2 [Cricetulus griseus]" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 38 no SP P61955 . "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=Ubiquitin-like protein SMT3B; Short=Smt3B; Flags:" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 39 no SP P61956 . "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=HSMT3; AltName: Full=SMT3 homolog 2; AltName: Ful" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 40 no SP P61957 . "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Ubiquitin-like prot" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 41 no SP P61958 . "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=MIF2 suppressor; AltName: Full=SMT3 homolog 2; Al" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 42 no SP P61959 . "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Sentrin-2; AltName:" . . . . . 98.96 95 100.00 100.00 1.85e-63 . . . . 6801 1 43 no TPG DAA13334 . "TPA: SMT3 supressor of mif two 3 homolog 2-like isoform 1 [Bos taurus]" . . . . . 98.96 95 98.95 98.95 9.58e-63 . . . . 6801 1 44 no TPG DAA18189 . "TPA: small ubiquitin-related modifier 2 precursor [Bos taurus]" . . . . . 91.67 88 100.00 100.00 6.53e-58 . . . . 6801 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 . 6801 1 2 . ALA . 6801 1 3 . ASP . 6801 1 4 . GLU . 6801 1 5 . LYS . 6801 1 6 . PRO . 6801 1 7 . LYS . 6801 1 8 . GLU . 6801 1 9 . GLY . 6801 1 10 . VAL . 6801 1 11 . LYS . 6801 1 12 . THR . 6801 1 13 . GLU . 6801 1 14 . ASN . 6801 1 15 . ASN . 6801 1 16 . ASP . 6801 1 17 . HIS . 6801 1 18 . ILE . 6801 1 19 . ASN . 6801 1 20 . LEU . 6801 1 21 . LYS . 6801 1 22 . VAL . 6801 1 23 . ALA . 6801 1 24 . GLY . 6801 1 25 . GLN . 6801 1 26 . ASP . 6801 1 27 . GLY . 6801 1 28 . SER . 6801 1 29 . VAL . 6801 1 30 . VAL . 6801 1 31 . GLN . 6801 1 32 . PHE . 6801 1 33 . LYS . 6801 1 34 . ILE . 6801 1 35 . LYS . 6801 1 36 . ARG . 6801 1 37 . HIS . 6801 1 38 . THR . 6801 1 39 . PRO . 6801 1 40 . LEU . 6801 1 41 . SER . 6801 1 42 . LYS . 6801 1 43 . LEU . 6801 1 44 . MET . 6801 1 45 . LYS . 6801 1 46 . ALA . 6801 1 47 . TYR . 6801 1 48 . CYS . 6801 1 49 . GLU . 6801 1 50 . ARG . 6801 1 51 . GLN . 6801 1 52 . GLY . 6801 1 53 . LEU . 6801 1 54 . SER . 6801 1 55 . MET . 6801 1 56 . ARG . 6801 1 57 . GLN . 6801 1 58 . ILE . 6801 1 59 . ARG . 6801 1 60 . PHE . 6801 1 61 . ARG . 6801 1 62 . PHE . 6801 1 63 . ASP . 6801 1 64 . GLY . 6801 1 65 . GLN . 6801 1 66 . PRO . 6801 1 67 . ILE . 6801 1 68 . ASN . 6801 1 69 . GLU . 6801 1 70 . THR . 6801 1 71 . ASP . 6801 1 72 . THR . 6801 1 73 . PRO . 6801 1 74 . ALA . 6801 1 75 . GLN . 6801 1 76 . LEU . 6801 1 77 . GLU . 6801 1 78 . MET . 6801 1 79 . GLU . 6801 1 80 . ASP . 6801 1 81 . GLU . 6801 1 82 . ASP . 6801 1 83 . THR . 6801 1 84 . ILE . 6801 1 85 . ASP . 6801 1 86 . VAL . 6801 1 87 . PHE . 6801 1 88 . GLN . 6801 1 89 . GLN . 6801 1 90 . GLN . 6801 1 91 . THR . 6801 1 92 . GLY . 6801 1 93 . GLY . 6801 1 94 . VAL . 6801 1 95 . TYR . 6801 1 96 . TYR . 6801 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 6801 1 . ALA 2 2 6801 1 . ASP 3 3 6801 1 . GLU 4 4 6801 1 . LYS 5 5 6801 1 . PRO 6 6 6801 1 . LYS 7 7 6801 1 . GLU 8 8 6801 1 . GLY 9 9 6801 1 . VAL 10 10 6801 1 . LYS 11 11 6801 1 . THR 12 12 6801 1 . GLU 13 13 6801 1 . ASN 14 14 6801 1 . ASN 15 15 6801 1 . ASP 16 16 6801 1 . HIS 17 17 6801 1 . ILE 18 18 6801 1 . ASN 19 19 6801 1 . LEU 20 20 6801 1 . LYS 21 21 6801 1 . VAL 22 22 6801 1 . ALA 23 23 6801 1 . GLY 24 24 6801 1 . GLN 25 25 6801 1 . ASP 26 26 6801 1 . GLY 27 27 6801 1 . SER 28 28 6801 1 . VAL 29 29 6801 1 . VAL 30 30 6801 1 . GLN 31 31 6801 1 . PHE 32 32 6801 1 . LYS 33 33 6801 1 . ILE 34 34 6801 1 . LYS 35 35 6801 1 . ARG 36 36 6801 1 . HIS 37 37 6801 1 . THR 38 38 6801 1 . PRO 39 39 6801 1 . LEU 40 40 6801 1 . SER 41 41 6801 1 . LYS 42 42 6801 1 . LEU 43 43 6801 1 . MET 44 44 6801 1 . LYS 45 45 6801 1 . ALA 46 46 6801 1 . TYR 47 47 6801 1 . CYS 48 48 6801 1 . GLU 49 49 6801 1 . ARG 50 50 6801 1 . GLN 51 51 6801 1 . GLY 52 52 6801 1 . LEU 53 53 6801 1 . SER 54 54 6801 1 . MET 55 55 6801 1 . ARG 56 56 6801 1 . GLN 57 57 6801 1 . ILE 58 58 6801 1 . ARG 59 59 6801 1 . PHE 60 60 6801 1 . ARG 61 61 6801 1 . PHE 62 62 6801 1 . ASP 63 63 6801 1 . GLY 64 64 6801 1 . GLN 65 65 6801 1 . PRO 66 66 6801 1 . ILE 67 67 6801 1 . ASN 68 68 6801 1 . GLU 69 69 6801 1 . THR 70 70 6801 1 . ASP 71 71 6801 1 . THR 72 72 6801 1 . PRO 73 73 6801 1 . ALA 74 74 6801 1 . GLN 75 75 6801 1 . LEU 76 76 6801 1 . GLU 77 77 6801 1 . MET 78 78 6801 1 . GLU 79 79 6801 1 . ASP 80 80 6801 1 . GLU 81 81 6801 1 . ASP 82 82 6801 1 . THR 83 83 6801 1 . ILE 84 84 6801 1 . ASP 85 85 6801 1 . VAL 86 86 6801 1 . PHE 87 87 6801 1 . GLN 88 88 6801 1 . GLN 89 89 6801 1 . GLN 90 90 6801 1 . THR 91 91 6801 1 . GLY 92 92 6801 1 . GLY 93 93 6801 1 . VAL 94 94 6801 1 . TYR 95 95 6801 1 . TYR 96 96 6801 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 6801 _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-2_polypeptide . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6801 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 6801 _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-2_polypeptide . 'recombinant technology' . 'Escherichia coli' . . Escherichia coli BL21(de3) . . . . . . . . . . . . . . . . . . . . . . 6801 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6801 _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 'human SUMO-2' '[U-95% 13C; U-95% 15N]' . . 1 $SUMO-2_polypeptide . protein 0.8 . . mM 0.1 . . . 6801 1 2 'sodium phoshate' . . . . . . buffer 50 . . mM 1 . . . 6801 1 3 'sodium chloride' . . . . . . salt 150 . . mM 1 . . . 6801 1 4 EDTA . . . . . . salt 1 . . mM 0.01 . . . 6801 1 5 DSS . . . . . . salt 1 . . mM 0.01 . . . 6801 1 6 'deuterium oxide' . . . . . . solvent 10 . . % 1 . . . 6801 1 7 water . . . . . . solvent 90 . . % 1 . . . 6801 1 8 'sodium azide' . . . . . . additive 0.01 . . % 0.0001 . . . 6801 1 9 'Complete(R) protease inhibitor cocktail' . . . . . . additive . . . . . . . . 6801 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6801 _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 6.0 0.1 pH 6801 1 temperature 303 1 K 6801 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6801 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6801 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6801 _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 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 2 1H15N_NOESY_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 3 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 4 HN(CO)CA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 5 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 6 HN(CA)CO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 7 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 8 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 9 HCCH_TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 10 1H13C_NOESY_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 11 HBCB(CGCD)HD no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 12 HBCB(CGCDCE)HE no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6801 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N_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 $600MHz_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_1H15N_HSQC2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC2 _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H15N_HSQC2 _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 2 _NMR_spec_expt.NMR_spectrometer_label $500MHz_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_1H15N_NOESY_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_NOESY_HSQC _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 1H15N_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 $600MHz_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_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _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 $600MHz_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_HN(CO)CA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HN(CO)CA _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CO)CA _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 $600MHz_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_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCO _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 $600MHz_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_HN(CA)CO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HN(CA)CO _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HN(CA)CO _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 $600MHz_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_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCACB _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCACB _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 $600MHz_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_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)NH _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name CBCA(CO)NH _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 $600MHz_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_HCCH_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCCH_TOCSY _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCH_TOCSY _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 $600MHz_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_1H13C_NOESY_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H13C_NOESY_HSQC _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 1H13C_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 $600MHz_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_HBCB(CGCD)HD _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HBCB(CGCD)HD _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name HBCB(CGCD)HD _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 $600MHz_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_HBCB(CGCDCE)HE _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HBCB(CGCDCE)HE _NMR_spec_expt.Entry_ID 6801 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name HBCB(CGCDCE)HE _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 $600MHz_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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6801 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6801 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6801 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6801 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 6801 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 3 3 ASP C C 13 178.791 0.5 . 1 . . . . 3 ASP C . 6801 1 2 . 1 1 3 3 ASP CA C 13 56.116 0.5 . 1 . . . . 3 ASP CA . 6801 1 3 . 1 1 3 3 ASP CB C 13 41.372 0.5 . 1 . . . . 3 ASP CB . 6801 1 4 . 1 1 4 4 GLU H H 1 8.494 0.04 . 1 . . . . 4 GLU H . 6801 1 5 . 1 1 4 4 GLU HA H 1 4.23 0.04 . 1 . . . . 4 GLU HA . 6801 1 6 . 1 1 4 4 GLU HB2 H 1 1.891 0.04 . 1 . . . . 4 GLU HB2 . 6801 1 7 . 1 1 4 4 GLU HB3 H 1 1.891 0.04 . 1 . . . . 4 GLU HB3 . 6801 1 8 . 1 1 4 4 GLU HG2 H 1 2.221 0.04 . 1 . . . . 4 GLU HG2 . 6801 1 9 . 1 1 4 4 GLU HG3 H 1 2.221 0.04 . 1 . . . . 4 GLU HG3 . 6801 1 10 . 1 1 4 4 GLU C C 13 179.251 0.5 . 1 . . . . 4 GLU C . 6801 1 11 . 1 1 4 4 GLU CA C 13 57.059 0.5 . 1 . . . . 4 GLU CA . 6801 1 12 . 1 1 4 4 GLU CB C 13 32.601 0.5 . 1 . . . . 4 GLU CB . 6801 1 13 . 1 1 4 4 GLU CG C 13 36.657 0.5 . 1 . . . . 4 GLU CG . 6801 1 14 . 1 1 4 4 GLU N N 15 121.559 0.5 . 1 . . . . 4 GLU N . 6801 1 15 . 1 1 5 5 LYS H H 1 8.323 0.04 . 1 . . . . 5 LYS H . 6801 1 16 . 1 1 5 5 LYS HA H 1 4.534 0.04 . 1 . . . . 5 LYS HA . 6801 1 17 . 1 1 5 5 LYS HB2 H 1 1.768 0.04 . 2 . . . . 5 LYS HB2 . 6801 1 18 . 1 1 5 5 LYS HB3 H 1 1.726 0.04 . 2 . . . . 5 LYS HB3 . 6801 1 19 . 1 1 5 5 LYS HG2 H 1 1.425 0.04 . 1 . . . . 5 LYS HG2 . 6801 1 20 . 1 1 5 5 LYS HG3 H 1 1.425 0.04 . 1 . . . . 5 LYS HG3 . 6801 1 21 . 1 1 5 5 LYS HD2 H 1 1.597 0.04 . 1 . . . . 5 LYS HD2 . 6801 1 22 . 1 1 5 5 LYS HD3 H 1 1.597 0.04 . 1 . . . . 5 LYS HD3 . 6801 1 23 . 1 1 5 5 LYS HE2 H 1 2.644 0.04 . 2 . . . . 5 LYS HE2 . 6801 1 24 . 1 1 5 5 LYS HE3 H 1 2.536 0.04 . 2 . . . . 5 LYS HE3 . 6801 1 25 . 1 1 5 5 LYS CA C 13 54.867 0.5 . 1 . . . . 5 LYS CA . 6801 1 26 . 1 1 5 5 LYS CB C 13 32.53 0.5 . 1 . . . . 5 LYS CB . 6801 1 27 . 1 1 5 5 LYS CG C 13 24.906 0.5 . 1 . . . . 5 LYS CG . 6801 1 28 . 1 1 5 5 LYS CD C 13 29.011 0.5 . 1 . . . . 5 LYS CD . 6801 1 29 . 1 1 5 5 LYS CE C 13 44.26 0.5 . 1 . . . . 5 LYS CE . 6801 1 30 . 1 1 5 5 LYS N N 15 123.837 0.5 . 1 . . . . 5 LYS N . 6801 1 31 . 1 1 6 6 PRO HA H 1 4.374 0.04 . 1 . . . . 6 PRO HA . 6801 1 32 . 1 1 6 6 PRO HB2 H 1 2.257 0.04 . 2 . . . . 6 PRO HB2 . 6801 1 33 . 1 1 6 6 PRO HB3 H 1 1.843 0.04 . 2 . . . . 6 PRO HB3 . 6801 1 34 . 1 1 6 6 PRO HG2 H 1 1.972 0.04 . 1 . . . . 6 PRO HG2 . 6801 1 35 . 1 1 6 6 PRO HG3 H 1 1.972 0.04 . 1 . . . . 6 PRO HG3 . 6801 1 36 . 1 1 6 6 PRO HD2 H 1 3.573 0.04 . 2 . . . . 6 PRO HD2 . 6801 1 37 . 1 1 6 6 PRO HD3 H 1 3.777 0.04 . 2 . . . . 6 PRO HD3 . 6801 1 38 . 1 1 6 6 PRO C C 13 179.961 0.5 . 1 . . . . 6 PRO C . 6801 1 39 . 1 1 6 6 PRO CA C 13 63.664 0.5 . 1 . . . . 6 PRO CA . 6801 1 40 . 1 1 6 6 PRO CB C 13 32.53 0.5 . 1 . . . . 6 PRO CB . 6801 1 41 . 1 1 6 6 PRO CG C 13 27.838 0.5 . 1 . . . . 6 PRO CG . 6801 1 42 . 1 1 6 6 PRO CD C 13 51.298 0.5 . 1 . . . . 6 PRO CD . 6801 1 43 . 1 1 7 7 LYS H H 1 8.43 0.04 . 1 . . . . 7 LYS H . 6801 1 44 . 1 1 7 7 LYS HA H 1 4.239 0.04 . 1 . . . . 7 LYS HA . 6801 1 45 . 1 1 7 7 LYS HB2 H 1 1.784 0.04 . 2 . . . . 7 LYS HB2 . 6801 1 46 . 1 1 7 7 LYS HB3 H 1 1.714 0.04 . 2 . . . . 7 LYS HB3 . 6801 1 47 . 1 1 7 7 LYS HG2 H 1 1.457 0.04 . 2 . . . . 7 LYS HG2 . 6801 1 48 . 1 1 7 7 LYS HG3 H 1 1.408 0.04 . 2 . . . . 7 LYS HG3 . 6801 1 49 . 1 1 7 7 LYS HE2 H 1 2.971 0.04 . 1 . . . . 7 LYS HE2 . 6801 1 50 . 1 1 7 7 LYS HE3 H 1 2.971 0.04 . 1 . . . . 7 LYS HE3 . 6801 1 51 . 1 1 7 7 LYS C C 13 179.741 0.5 . 1 . . . . 7 LYS C . 6801 1 52 . 1 1 7 7 LYS CA C 13 57.72 0.5 . 1 . . . . 7 LYS CA . 6801 1 53 . 1 1 7 7 LYS CB C 13 33.116 0.5 . 1 . . . . 7 LYS CB . 6801 1 54 . 1 1 7 7 LYS CG C 13 24.906 0.5 . 1 . . . . 7 LYS CG . 6801 1 55 . 1 1 7 7 LYS CE C 13 42.5 0.5 . 1 . . . . 7 LYS CE . 6801 1 56 . 1 1 7 7 LYS N N 15 122.196 0.5 . 1 . . . . 7 LYS N . 6801 1 57 . 1 1 8 8 GLU H H 1 8.43 0.04 . 1 . . . . 8 GLU H . 6801 1 58 . 1 1 8 8 GLU HA H 1 4.267 0.04 . 1 . . . . 8 GLU HA . 6801 1 59 . 1 1 8 8 GLU HB2 H 1 1.881 0.04 . 1 . . . . 8 GLU HB2 . 6801 1 60 . 1 1 8 8 GLU HB3 H 1 1.881 0.04 . 1 . . . . 8 GLU HB3 . 6801 1 61 . 1 1 8 8 GLU HG2 H 1 2.219 0.04 . 1 . . . . 8 GLU HG2 . 6801 1 62 . 1 1 8 8 GLU HG3 H 1 2.219 0.04 . 1 . . . . 8 GLU HG3 . 6801 1 63 . 1 1 8 8 GLU C C 13 179.861 0.5 . 1 . . . . 8 GLU C . 6801 1 64 . 1 1 8 8 GLU CA C 13 56.626 0.5 . 1 . . . . 8 GLU CA . 6801 1 65 . 1 1 8 8 GLU CB C 13 30.62 0.5 . 1 . . . . 8 GLU CB . 6801 1 66 . 1 1 8 8 GLU CG C 13 36.635 0.5 . 1 . . . . 8 GLU CG . 6801 1 67 . 1 1 8 8 GLU N N 15 121.417 0.5 . 1 . . . . 8 GLU N . 6801 1 68 . 1 1 9 9 GLY H H 1 8.401 0.04 . 1 . . . . 9 GLY H . 6801 1 69 . 1 1 9 9 GLY HA2 H 1 3.918 0.04 . 2 . . . . 9 GLY HA2 . 6801 1 70 . 1 1 9 9 GLY HA3 H 1 4.09 0.04 . 2 . . . . 9 GLY HA3 . 6801 1 71 . 1 1 9 9 GLY C C 13 176.961 0.5 . 1 . . . . 9 GLY C . 6801 1 72 . 1 1 9 9 GLY CA C 13 45.433 0.5 . 1 . . . . 9 GLY CA . 6801 1 73 . 1 1 9 9 GLY N N 15 109.89 0.5 . 1 . . . . 9 GLY N . 6801 1 74 . 1 1 10 10 VAL H H 1 7.912 0.04 . 1 . . . . 10 VAL H . 6801 1 75 . 1 1 10 10 VAL HA H 1 4.062 0.04 . 1 . . . . 10 VAL HA . 6801 1 76 . 1 1 10 10 VAL HB H 1 2.015 0.04 . 1 . . . . 10 VAL HB . 6801 1 77 . 1 1 10 10 VAL HG11 H 1 0.871 0.04 . 2 . . . . 10 VAL HG1 . 6801 1 78 . 1 1 10 10 VAL HG12 H 1 0.871 0.04 . 2 . . . . 10 VAL HG1 . 6801 1 79 . 1 1 10 10 VAL HG13 H 1 0.871 0.04 . 2 . . . . 10 VAL HG1 . 6801 1 80 . 1 1 10 10 VAL HG21 H 1 0.871 0.04 . 2 . . . . 10 VAL HG2 . 6801 1 81 . 1 1 10 10 VAL HG22 H 1 0.871 0.04 . 2 . . . . 10 VAL HG2 . 6801 1 82 . 1 1 10 10 VAL HG23 H 1 0.871 0.04 . 2 . . . . 10 VAL HG2 . 6801 1 83 . 1 1 10 10 VAL C C 13 179.231 0.5 . 1 . . . . 10 VAL C . 6801 1 84 . 1 1 10 10 VAL CA C 13 62.491 0.5 . 1 . . . . 10 VAL CA . 6801 1 85 . 1 1 10 10 VAL CB C 13 32.891 0.5 . 1 . . . . 10 VAL CB . 6801 1 86 . 1 1 10 10 VAL CG1 C 13 24.906 0.5 . 1 . . . . 10 VAL CG1 . 6801 1 87 . 1 1 10 10 VAL CG2 C 13 21.387 0.5 . 1 . . . . 10 VAL CG2 . 6801 1 88 . 1 1 10 10 VAL N N 15 119.461 0.5 . 1 . . . . 10 VAL N . 6801 1 89 . 1 1 11 11 LYS H H 1 8.447 0.04 . 1 . . . . 11 LYS H . 6801 1 90 . 1 1 11 11 LYS HA H 1 4.386 0.04 . 1 . . . . 11 LYS HA . 6801 1 91 . 1 1 11 11 LYS HB2 H 1 1.795 0.04 . 2 . . . . 11 LYS HB2 . 6801 1 92 . 1 1 11 11 LYS HB3 H 1 1.725 0.04 . 2 . . . . 11 LYS HB3 . 6801 1 93 . 1 1 11 11 LYS HG2 H 1 1.414 0.04 . 2 . . . . 11 LYS HG2 . 6801 1 94 . 1 1 11 11 LYS HG3 H 1 1.349 0.04 . 2 . . . . 11 LYS HG3 . 6801 1 95 . 1 1 11 11 LYS HD2 H 1 1.639 0.04 . 1 . . . . 11 LYS HD2 . 6801 1 96 . 1 1 11 11 LYS HD3 H 1 1.639 0.04 . 1 . . . . 11 LYS HD3 . 6801 1 97 . 1 1 11 11 LYS HE2 H 1 2.966 0.04 . 2 . . . . 11 LYS HE2 . 6801 1 98 . 1 1 11 11 LYS HE3 H 1 2.697 0.04 . 2 . . . . 11 LYS HE3 . 6801 1 99 . 1 1 11 11 LYS C C 13 179.661 0.5 . 1 . . . . 11 LYS C . 6801 1 100 . 1 1 11 11 LYS CA C 13 56.04 0.5 . 1 . . . . 11 LYS CA . 6801 1 101 . 1 1 11 11 LYS CB C 13 33.116 0.5 . 1 . . . . 11 LYS CB . 6801 1 102 . 1 1 11 11 LYS CG C 13 24.906 0.5 . 1 . . . . 11 LYS CG . 6801 1 103 . 1 1 11 11 LYS CD C 13 29.011 0.5 . 1 . . . . 11 LYS CD . 6801 1 104 . 1 1 11 11 LYS CE C 13 42.551 0.5 . 1 . . . . 11 LYS CE . 6801 1 105 . 1 1 11 11 LYS N N 15 125.478 0.5 . 1 . . . . 11 LYS N . 6801 1 106 . 1 1 12 12 THR H H 1 8.182 0.04 . 1 . . . . 12 THR H . 6801 1 107 . 1 1 12 12 THR HA H 1 4.266 0.04 . 1 . . . . 12 THR HA . 6801 1 108 . 1 1 12 12 THR HB H 1 4.15 0.04 . 1 . . . . 12 THR HB . 6801 1 109 . 1 1 12 12 THR HG21 H 1 1.145 0.04 . 1 . . . . 12 THR HG2 . 6801 1 110 . 1 1 12 12 THR HG22 H 1 1.145 0.04 . 1 . . . . 12 THR HG2 . 6801 1 111 . 1 1 12 12 THR HG23 H 1 1.145 0.04 . 1 . . . . 12 THR HG2 . 6801 1 112 . 1 1 12 12 THR C C 13 177.521 0.5 . 1 . . . . 12 THR C . 6801 1 113 . 1 1 12 12 THR CA C 13 62.321 0.5 . 1 . . . . 12 THR CA . 6801 1 114 . 1 1 12 12 THR CB C 13 70.3 0.5 . 1 . . . . 12 THR CB . 6801 1 115 . 1 1 12 12 THR CG2 C 13 21.973 0.5 . 1 . . . . 12 THR CG2 . 6801 1 116 . 1 1 12 12 THR N N 15 116.18 0.5 . 1 . . . . 12 THR N . 6801 1 117 . 1 1 13 13 GLU H H 1 8.436 0.04 . 1 . . . . 13 GLU H . 6801 1 118 . 1 1 13 13 GLU HA H 1 4.273 0.04 . 1 . . . . 13 GLU HA . 6801 1 119 . 1 1 13 13 GLU HB2 H 1 2.178 0.04 . 1 . . . . 13 GLU HB2 . 6801 1 120 . 1 1 13 13 GLU HB3 H 1 2.178 0.04 . 1 . . . . 13 GLU HB3 . 6801 1 121 . 1 1 13 13 GLU HG2 H 1 1.994 0.04 . 2 . . . . 13 GLU HG2 . 6801 1 122 . 1 1 13 13 GLU HG3 H 1 1.877 0.04 . 2 . . . . 13 GLU HG3 . 6801 1 123 . 1 1 13 13 GLU CA C 13 56.626 0.5 . 1 . . . . 13 GLU CA . 6801 1 124 . 1 1 13 13 GLU CB C 13 30.541 0.5 . 1 . . . . 13 GLU CB . 6801 1 125 . 1 1 13 13 GLU CG C 13 36.635 0.5 . 1 . . . . 13 GLU CG . 6801 1 126 . 1 1 13 13 GLU N N 15 123.017 0.5 . 1 . . . . 13 GLU N . 6801 1 127 . 1 1 14 14 ASN H H 1 8.473 0.04 . 1 . . . . 14 ASN H . 6801 1 128 . 1 1 14 14 ASN HA H 1 4.648 0.04 . 1 . . . . 14 ASN HA . 6801 1 129 . 1 1 14 14 ASN HB2 H 1 2.783 0.04 . 1 . . . . 14 ASN HB2 . 6801 1 130 . 1 1 14 14 ASN HB3 H 1 2.783 0.04 . 1 . . . . 14 ASN HB3 . 6801 1 131 . 1 1 14 14 ASN HD21 H 1 6.911 0.04 . 2 . . . . 14 ASN HD21 . 6801 1 132 . 1 1 14 14 ASN HD22 H 1 7.615 0.04 . 2 . . . . 14 ASN HD22 . 6801 1 133 . 1 1 14 14 ASN C C 13 177.881 0.5 . 1 . . . . 14 ASN C . 6801 1 134 . 1 1 14 14 ASN CA C 13 53.694 0.5 . 1 . . . . 14 ASN CA . 6801 1 135 . 1 1 14 14 ASN CB C 13 39.407 0.5 . 1 . . . . 14 ASN CB . 6801 1 136 . 1 1 14 14 ASN N N 15 119.735 0.5 . 1 . . . . 14 ASN N . 6801 1 137 . 1 1 14 14 ASN ND2 N 15 112.763 0.5 . 1 . . . . 14 ASN ND2 . 6801 1 138 . 1 1 15 15 ASN H H 1 8.548 0.04 . 1 . . . . 15 ASN H . 6801 1 139 . 1 1 15 15 ASN HA H 1 4.869 0.04 . 1 . . . . 15 ASN HA . 6801 1 140 . 1 1 15 15 ASN HB2 H 1 2.853 0.04 . 2 . . . . 15 ASN HB2 . 6801 1 141 . 1 1 15 15 ASN HB3 H 1 2.628 0.04 . 2 . . . . 15 ASN HB3 . 6801 1 142 . 1 1 15 15 ASN C C 13 177.891 0.5 . 1 . . . . 15 ASN C . 6801 1 143 . 1 1 15 15 ASN CA C 13 53.107 0.5 . 1 . . . . 15 ASN CA . 6801 1 144 . 1 1 15 15 ASN CB C 13 39.014 0.5 . 1 . . . . 15 ASN CB . 6801 1 145 . 1 1 15 15 ASN N N 15 120.282 0.5 . 1 . . . . 15 ASN N . 6801 1 146 . 1 1 16 16 ASP H H 1 8.36 0.04 . 1 . . . . 16 ASP H . 6801 1 147 . 1 1 16 16 ASP HA H 1 4.617 0.04 . 1 . . . . 16 ASP HA . 6801 1 148 . 1 1 16 16 ASP HB2 H 1 2.623 0.04 . 1 . . . . 16 ASP HB2 . 6801 1 149 . 1 1 16 16 ASP HB3 H 1 2.623 0.04 . 1 . . . . 16 ASP HB3 . 6801 1 150 . 1 1 16 16 ASP C C 13 178.911 0.5 . 1 . . . . 16 ASP C . 6801 1 151 . 1 1 16 16 ASP CA C 13 54.911 0.5 . 1 . . . . 16 ASP CA . 6801 1 152 . 1 1 16 16 ASP CB C 13 41.914 0.5 . 1 . . . . 16 ASP CB . 6801 1 153 . 1 1 16 16 ASP N N 15 119.735 0.5 . 1 . . . . 16 ASP N . 6801 1 154 . 1 1 17 17 HIS H H 1 8.114 0.04 . 1 . . . . 17 HIS H . 6801 1 155 . 1 1 17 17 HIS HA H 1 4.861 0.04 . 1 . . . . 17 HIS HA . 6801 1 156 . 1 1 17 17 HIS HB2 H 1 2.886 0.04 . 2 . . . . 17 HIS HB2 . 6801 1 157 . 1 1 17 17 HIS HB3 H 1 2.805 0.04 . 2 . . . . 17 HIS HB3 . 6801 1 158 . 1 1 17 17 HIS C C 13 177.751 0.5 . 1 . . . . 17 HIS C . 6801 1 159 . 1 1 17 17 HIS CA C 13 56.626 0.5 . 1 . . . . 17 HIS CA . 6801 1 160 . 1 1 17 17 HIS CB C 13 31.943 0.5 . 1 . . . . 17 HIS CB . 6801 1 161 . 1 1 17 17 HIS N N 15 116.453 0.5 . 1 . . . . 17 HIS N . 6801 1 162 . 1 1 18 18 ILE H H 1 9.082 0.04 . 1 . . . . 18 ILE H . 6801 1 163 . 1 1 18 18 ILE HA H 1 4.574 0.04 . 1 . . . . 18 ILE HA . 6801 1 164 . 1 1 18 18 ILE HB H 1 1.575 0.04 . 1 . . . . 18 ILE HB . 6801 1 165 . 1 1 18 18 ILE HG12 H 1 1.301 0.04 . 2 . . . . 18 ILE HG12 . 6801 1 166 . 1 1 18 18 ILE HG13 H 1 0.828 0.04 . 2 . . . . 18 ILE HG13 . 6801 1 167 . 1 1 18 18 ILE HG21 H 1 0.678 0.04 . 1 . . . . 18 ILE HG2 . 6801 1 168 . 1 1 18 18 ILE HG22 H 1 0.678 0.04 . 1 . . . . 18 ILE HG2 . 6801 1 169 . 1 1 18 18 ILE HG23 H 1 0.678 0.04 . 1 . . . . 18 ILE HG2 . 6801 1 170 . 1 1 18 18 ILE HD11 H 1 0.431 0.04 . 1 . . . . 18 ILE HD1 . 6801 1 171 . 1 1 18 18 ILE HD12 H 1 0.431 0.04 . 1 . . . . 18 ILE HD1 . 6801 1 172 . 1 1 18 18 ILE HD13 H 1 0.431 0.04 . 1 . . . . 18 ILE HD1 . 6801 1 173 . 1 1 18 18 ILE C C 13 175.801 0.5 . 1 . . . . 18 ILE C . 6801 1 174 . 1 1 18 18 ILE CA C 13 60.145 0.5 . 1 . . . . 18 ILE CA . 6801 1 175 . 1 1 18 18 ILE CB C 13 42.5 0.5 . 1 . . . . 18 ILE CB . 6801 1 176 . 1 1 18 18 ILE CG1 C 13 26.665 0.5 . 1 . . . . 18 ILE CG1 . 6801 1 177 . 1 1 18 18 ILE CG2 C 13 16.695 0.5 . 1 . . . . 18 ILE CG2 . 6801 1 178 . 1 1 18 18 ILE CD1 C 13 14.322 0.5 . 1 . . . . 18 ILE CD1 . 6801 1 179 . 1 1 18 18 ILE N N 15 117.547 0.5 . 1 . . . . 18 ILE N . 6801 1 180 . 1 1 19 19 ASN H H 1 8.96 0.04 . 1 . . . . 19 ASN H . 6801 1 181 . 1 1 19 19 ASN HA H 1 5.421 0.04 . 1 . . . . 19 ASN HA . 6801 1 182 . 1 1 19 19 ASN HB2 H 1 2.672 0.04 . 2 . . . . 19 ASN HB2 . 6801 1 183 . 1 1 19 19 ASN HB3 H 1 2.477 0.04 . 2 . . . . 19 ASN HB3 . 6801 1 184 . 1 1 19 19 ASN HD21 H 1 7.301 0.04 . 2 . . . . 19 ASN HD21 . 6801 1 185 . 1 1 19 19 ASN HD22 H 1 6.765 0.04 . 2 . . . . 19 ASN HD22 . 6801 1 186 . 1 1 19 19 ASN C C 13 177.711 0.5 . 1 . . . . 19 ASN C . 6801 1 187 . 1 1 19 19 ASN CA C 13 52.443 0.5 . 1 . . . . 19 ASN CA . 6801 1 188 . 1 1 19 19 ASN CB C 13 40.741 0.5 . 1 . . . . 19 ASN CB . 6801 1 189 . 1 1 19 19 ASN N N 15 122.47 0.5 . 1 . . . . 19 ASN N . 6801 1 190 . 1 1 19 19 ASN ND2 N 15 111.237 0.5 . 1 . . . . 19 ASN ND2 . 6801 1 191 . 1 1 20 20 LEU H H 1 9.017 0.04 . 1 . . . . 20 LEU H . 6801 1 192 . 1 1 20 20 LEU HA H 1 5.034 0.04 . 1 . . . . 20 LEU HA . 6801 1 193 . 1 1 20 20 LEU HB2 H 1 1.382 0.04 . 2 . . . . 20 LEU HB2 . 6801 1 194 . 1 1 20 20 LEU HB3 H 1 1.161 0.04 . 2 . . . . 20 LEU HB3 . 6801 1 195 . 1 1 20 20 LEU HG H 1 1.339 0.04 . 1 . . . . 20 LEU HG . 6801 1 196 . 1 1 20 20 LEU HD11 H 1 0.592 0.04 . 1 . . . . 20 LEU HD1 . 6801 1 197 . 1 1 20 20 LEU HD12 H 1 0.592 0.04 . 1 . . . . 20 LEU HD1 . 6801 1 198 . 1 1 20 20 LEU HD13 H 1 0.592 0.04 . 1 . . . . 20 LEU HD1 . 6801 1 199 . 1 1 20 20 LEU HD21 H 1 0.801 0.04 . 1 . . . . 20 LEU HD2 . 6801 1 200 . 1 1 20 20 LEU HD22 H 1 0.801 0.04 . 1 . . . . 20 LEU HD2 . 6801 1 201 . 1 1 20 20 LEU HD23 H 1 0.801 0.04 . 1 . . . . 20 LEU HD2 . 6801 1 202 . 1 1 20 20 LEU C C 13 178.811 0.5 . 1 . . . . 20 LEU C . 6801 1 203 . 1 1 20 20 LEU CA C 13 53.694 0.5 . 1 . . . . 20 LEU CA . 6801 1 204 . 1 1 20 20 LEU CB C 13 46.58 0.5 . 1 . . . . 20 LEU CB . 6801 1 205 . 1 1 20 20 LEU CG C 13 27.252 0.5 . 1 . . . . 20 LEU CG . 6801 1 206 . 1 1 20 20 LEU CD1 C 13 26.665 0.5 . 2 . . . . 20 LEU CD1 . 6801 1 207 . 1 1 20 20 LEU CD2 C 13 23.146 0.5 . 2 . . . . 20 LEU CD2 . 6801 1 208 . 1 1 20 20 LEU N N 15 123.294 0.5 . 1 . . . . 20 LEU N . 6801 1 209 . 1 1 21 21 LYS H H 1 8.618 0.04 . 1 . . . . 21 LYS H . 6801 1 210 . 1 1 21 21 LYS HA H 1 4.863 0.04 . 1 . . . . 21 LYS HA . 6801 1 211 . 1 1 21 21 LYS HB3 H 1 1.886 0.04 . 1 . . . . 21 LYS HB3 . 6801 1 212 . 1 1 21 21 LYS HG2 H 1 1.236 0.04 . 2 . . . . 21 LYS HG2 . 6801 1 213 . 1 1 21 21 LYS HG3 H 1 1.177 0.04 . 2 . . . . 21 LYS HG3 . 6801 1 214 . 1 1 21 21 LYS HD2 H 1 1.548 0.04 . 2 . . . . 21 LYS HD2 . 6801 1 215 . 1 1 21 21 LYS HD3 H 1 1.5 0.04 . 2 . . . . 21 LYS HD3 . 6801 1 216 . 1 1 21 21 LYS HE2 H 1 2.843 0.04 . 1 . . . . 21 LYS HE2 . 6801 1 217 . 1 1 21 21 LYS HE3 H 1 2.843 0.04 . 1 . . . . 21 LYS HE3 . 6801 1 218 . 1 1 21 21 LYS C C 13 178.231 0.5 . 1 . . . . 21 LYS C . 6801 1 219 . 1 1 21 21 LYS CA C 13 55.511 0.5 . 1 . . . . 21 LYS CA . 6801 1 220 . 1 1 21 21 LYS CB C 13 34.876 0.5 . 1 . . . . 21 LYS CB . 6801 1 221 . 1 1 21 21 LYS CG C 13 26.079 0.5 . 1 . . . . 21 LYS CG . 6801 1 222 . 1 1 21 21 LYS CD C 13 29.597 0.5 . 1 . . . . 21 LYS CD . 6801 1 223 . 1 1 21 21 LYS CE C 13 42.5 0.5 . 1 . . . . 21 LYS CE . 6801 1 224 . 1 1 21 21 LYS N N 15 120.008 0.5 . 1 . . . . 21 LYS N . 6801 1 225 . 1 1 22 22 VAL H H 1 9.153 0.04 . 1 . . . . 22 VAL H . 6801 1 226 . 1 1 22 22 VAL HA H 1 4.861 0.04 . 1 . . . . 22 VAL HA . 6801 1 227 . 1 1 22 22 VAL HB H 1 1.978 0.04 . 1 . . . . 22 VAL HB . 6801 1 228 . 1 1 22 22 VAL HG11 H 1 0.71 0.04 . 2 . . . . 22 VAL HG1 . 6801 1 229 . 1 1 22 22 VAL HG12 H 1 0.71 0.04 . 2 . . . . 22 VAL HG1 . 6801 1 230 . 1 1 22 22 VAL HG13 H 1 0.71 0.04 . 2 . . . . 22 VAL HG1 . 6801 1 231 . 1 1 22 22 VAL HG21 H 1 0.044 0.04 . 2 . . . . 22 VAL HG2 . 6801 1 232 . 1 1 22 22 VAL HG22 H 1 0.044 0.04 . 2 . . . . 22 VAL HG2 . 6801 1 233 . 1 1 22 22 VAL HG23 H 1 0.044 0.04 . 2 . . . . 22 VAL HG2 . 6801 1 234 . 1 1 22 22 VAL C C 13 178.451 0.5 . 1 . . . . 22 VAL C . 6801 1 235 . 1 1 22 22 VAL CA C 13 61.904 0.5 . 1 . . . . 22 VAL CA . 6801 1 236 . 1 1 22 22 VAL CB C 13 32.821 0.5 . 1 . . . . 22 VAL CB . 6801 1 237 . 1 1 22 22 VAL CG1 C 13 21.973 0.5 . 2 . . . . 22 VAL CG1 . 6801 1 238 . 1 1 22 22 VAL CG2 C 13 22.56 0.5 . 2 . . . . 22 VAL CG2 . 6801 1 239 . 1 1 22 22 VAL N N 15 121.376 0.5 . 1 . . . . 22 VAL N . 6801 1 240 . 1 1 23 23 ALA H H 1 9.252 0.04 . 1 . . . . 23 ALA H . 6801 1 241 . 1 1 23 23 ALA HA H 1 5.217 0.04 . 1 . . . . 23 ALA HA . 6801 1 242 . 1 1 23 23 ALA HB1 H 1 1.354 0.04 . 1 . . . . 23 ALA HB . 6801 1 243 . 1 1 23 23 ALA HB2 H 1 1.354 0.04 . 1 . . . . 23 ALA HB . 6801 1 244 . 1 1 23 23 ALA HB3 H 1 1.354 0.04 . 1 . . . . 23 ALA HB . 6801 1 245 . 1 1 23 23 ALA C C 13 179.931 0.5 . 1 . . . . 23 ALA C . 6801 1 246 . 1 1 23 23 ALA CA C 13 51.298 0.5 . 1 . . . . 23 ALA CA . 6801 1 247 . 1 1 23 23 ALA CB C 13 21.387 0.5 . 1 . . . . 23 ALA CB . 6801 1 248 . 1 1 23 23 ALA N N 15 132.588 0.5 . 1 . . . . 23 ALA N . 6801 1 249 . 1 1 24 24 GLY H H 1 8.606 0.04 . 1 . . . . 24 GLY H . 6801 1 250 . 1 1 24 24 GLY HA2 H 1 3.745 0.04 . 2 . . . . 24 GLY HA2 . 6801 1 251 . 1 1 24 24 GLY HA3 H 1 4.534 0.04 . 2 . . . . 24 GLY HA3 . 6801 1 252 . 1 1 24 24 GLY C C 13 178.941 0.5 . 1 . . . . 24 GLY C . 6801 1 253 . 1 1 24 24 GLY CA C 13 44.26 0.5 . 1 . . . . 24 GLY CA . 6801 1 254 . 1 1 24 24 GLY N N 15 109.616 0.5 . 1 . . . . 24 GLY N . 6801 1 255 . 1 1 25 25 GLN H H 1 8.935 0.04 . 1 . . . . 25 GLN H . 6801 1 256 . 1 1 25 25 GLN HA H 1 4.143 0.04 . 1 . . . . 25 GLN HA . 6801 1 257 . 1 1 25 25 GLN HB2 H 1 2.156 0.04 . 2 . . . . 25 GLN HB2 . 6801 1 258 . 1 1 25 25 GLN HB3 H 1 2.021 0.04 . 2 . . . . 25 GLN HB3 . 6801 1 259 . 1 1 25 25 GLN HG2 H 1 2.402 0.04 . 1 . . . . 25 GLN HG2 . 6801 1 260 . 1 1 25 25 GLN HG3 H 1 2.402 0.04 . 1 . . . . 25 GLN HG3 . 6801 1 261 . 1 1 25 25 GLN HE21 H 1 7.462 0.04 . 2 . . . . 25 GLN HE21 . 6801 1 262 . 1 1 25 25 GLN HE22 H 1 6.8 0.04 . 2 . . . . 25 GLN HE22 . 6801 1 263 . 1 1 25 25 GLN C C 13 178.951 0.5 . 1 . . . . 25 GLN C . 6801 1 264 . 1 1 25 25 GLN CA C 13 58.385 0.5 . 1 . . . . 25 GLN CA . 6801 1 265 . 1 1 25 25 GLN CB C 13 29.011 0.5 . 1 . . . . 25 GLN CB . 6801 1 266 . 1 1 25 25 GLN CG C 13 34.876 0.5 . 1 . . . . 25 GLN CG . 6801 1 267 . 1 1 25 25 GLN N N 15 120.555 0.5 . 1 . . . . 25 GLN N . 6801 1 268 . 1 1 25 25 GLN NE2 N 15 111.624 0.5 . 1 . . . . 25 GLN NE2 . 6801 1 269 . 1 1 26 26 ASP H H 1 8.29 0.04 . 1 . . . . 26 ASP H . 6801 1 270 . 1 1 26 26 ASP HA H 1 4.474 0.04 . 1 . . . . 26 ASP HA . 6801 1 271 . 1 1 26 26 ASP HB2 H 1 2.778 0.04 . 1 . . . . 26 ASP HB2 . 6801 1 272 . 1 1 26 26 ASP HB3 H 1 2.778 0.04 . 1 . . . . 26 ASP HB3 . 6801 1 273 . 1 1 26 26 ASP C C 13 179.841 0.5 . 1 . . . . 26 ASP C . 6801 1 274 . 1 1 26 26 ASP CA C 13 53.694 0.5 . 1 . . . . 26 ASP CA . 6801 1 275 . 1 1 26 26 ASP CB C 13 40.154 0.5 . 1 . . . . 26 ASP CB . 6801 1 276 . 1 1 26 26 ASP N N 15 116.727 0.5 . 1 . . . . 26 ASP N . 6801 1 277 . 1 1 27 27 GLY H H 1 7.874 0.04 . 1 . . . . 27 GLY H . 6801 1 278 . 1 1 27 27 GLY HA2 H 1 3.693 0.04 . 2 . . . . 27 GLY HA2 . 6801 1 279 . 1 1 27 27 GLY HA3 H 1 4.266 0.04 . 2 . . . . 27 GLY HA3 . 6801 1 280 . 1 1 27 27 GLY C C 13 177.371 0.5 . 1 . . . . 27 GLY C . 6801 1 281 . 1 1 27 27 GLY CA C 13 45.433 0.5 . 1 . . . . 27 GLY CA . 6801 1 282 . 1 1 27 27 GLY N N 15 108.211 0.5 . 1 . . . . 27 GLY N . 6801 1 283 . 1 1 28 28 SER H H 1 7.981 0.04 . 1 . . . . 28 SER H . 6801 1 284 . 1 1 28 28 SER HA H 1 4.316 0.04 . 1 . . . . 28 SER HA . 6801 1 285 . 1 1 28 28 SER HB2 H 1 3.911 0.04 . 2 . . . . 28 SER HB2 . 6801 1 286 . 1 1 28 28 SER HB3 H 1 3.852 0.04 . 2 . . . . 28 SER HB3 . 6801 1 287 . 1 1 28 28 SER C C 13 177.481 0.5 . 1 . . . . 28 SER C . 6801 1 288 . 1 1 28 28 SER CA C 13 58.972 0.5 . 1 . . . . 28 SER CA . 6801 1 289 . 1 1 28 28 SER CB C 13 64.837 0.5 . 1 . . . . 28 SER CB . 6801 1 290 . 1 1 28 28 SER N N 15 116.727 0.5 . 1 . . . . 28 SER N . 6801 1 291 . 1 1 29 29 VAL H H 1 8.52 0.04 . 1 . . . . 29 VAL H . 6801 1 292 . 1 1 29 29 VAL HA H 1 4.948 0.04 . 1 . . . . 29 VAL HA . 6801 1 293 . 1 1 29 29 VAL HB H 1 1.902 0.04 . 1 . . . . 29 VAL HB . 6801 1 294 . 1 1 29 29 VAL HG11 H 1 0.093 0.04 . 2 . . . . 29 VAL HG1 . 6801 1 295 . 1 1 29 29 VAL HG12 H 1 0.093 0.04 . 2 . . . . 29 VAL HG1 . 6801 1 296 . 1 1 29 29 VAL HG13 H 1 0.093 0.04 . 2 . . . . 29 VAL HG1 . 6801 1 297 . 1 1 29 29 VAL HG21 H 1 0.86 0.04 . 2 . . . . 29 VAL HG2 . 6801 1 298 . 1 1 29 29 VAL HG22 H 1 0.86 0.04 . 2 . . . . 29 VAL HG2 . 6801 1 299 . 1 1 29 29 VAL HG23 H 1 0.86 0.04 . 2 . . . . 29 VAL HG2 . 6801 1 300 . 1 1 29 29 VAL C C 13 178.501 0.5 . 1 . . . . 29 VAL C . 6801 1 301 . 1 1 29 29 VAL CA C 13 61.904 0.5 . 1 . . . . 29 VAL CA . 6801 1 302 . 1 1 29 29 VAL CB C 13 35.462 0.5 . 1 . . . . 29 VAL CB . 6801 1 303 . 1 1 29 29 VAL CG1 C 13 19.627 0.5 . 2 . . . . 29 VAL CG1 . 6801 1 304 . 1 1 29 29 VAL CG2 C 13 22.53 0.5 . 2 . . . . 29 VAL CG2 . 6801 1 305 . 1 1 29 29 VAL N N 15 122.196 0.5 . 1 . . . . 29 VAL N . 6801 1 306 . 1 1 30 30 VAL H H 1 8.599 0.04 . 1 . . . . 30 VAL H . 6801 1 307 . 1 1 30 30 VAL HA H 1 4.32 0.04 . 1 . . . . 30 VAL HA . 6801 1 308 . 1 1 30 30 VAL HB H 1 2.042 0.04 . 1 . . . . 30 VAL HB . 6801 1 309 . 1 1 30 30 VAL HG11 H 1 1.022 0.04 . 2 . . . . 30 VAL HG1 . 6801 1 310 . 1 1 30 30 VAL HG12 H 1 1.022 0.04 . 2 . . . . 30 VAL HG1 . 6801 1 311 . 1 1 30 30 VAL HG13 H 1 1.022 0.04 . 2 . . . . 30 VAL HG1 . 6801 1 312 . 1 1 30 30 VAL HG21 H 1 0.748 0.04 . 2 . . . . 30 VAL HG2 . 6801 1 313 . 1 1 30 30 VAL HG22 H 1 0.748 0.04 . 2 . . . . 30 VAL HG2 . 6801 1 314 . 1 1 30 30 VAL HG23 H 1 0.748 0.04 . 2 . . . . 30 VAL HG2 . 6801 1 315 . 1 1 30 30 VAL C C 13 177.321 0.5 . 1 . . . . 30 VAL C . 6801 1 316 . 1 1 30 30 VAL CA C 13 61.318 0.5 . 1 . . . . 30 VAL CA . 6801 1 317 . 1 1 30 30 VAL CB C 13 34.85 0.5 . 1 . . . . 30 VAL CB . 6801 1 318 . 1 1 30 30 VAL CG1 C 13 21.973 0.5 . 2 . . . . 30 VAL CG1 . 6801 1 319 . 1 1 30 30 VAL CG2 C 13 23.146 0.5 . 2 . . . . 30 VAL CG2 . 6801 1 320 . 1 1 30 30 VAL N N 15 126.845 0.5 . 1 . . . . 30 VAL N . 6801 1 321 . 1 1 31 31 GLN H H 1 8.425 0.04 . 1 . . . . 31 GLN H . 6801 1 322 . 1 1 31 31 GLN HA H 1 5.177 0.04 . 1 . . . . 31 GLN HA . 6801 1 323 . 1 1 31 31 GLN HB2 H 1 2.021 0.04 . 2 . . . . 31 GLN HB2 . 6801 1 324 . 1 1 31 31 GLN HB3 H 1 1.8 0.04 . 2 . . . . 31 GLN HB3 . 6801 1 325 . 1 1 31 31 GLN HG2 H 1 2.171 0.04 . 2 . . . . 31 GLN HG2 . 6801 1 326 . 1 1 31 31 GLN HG3 H 1 2.078 0.04 . 2 . . . . 31 GLN HG3 . 6801 1 327 . 1 1 31 31 GLN C C 13 177.811 0.5 . 1 . . . . 31 GLN C . 6801 1 328 . 1 1 31 31 GLN CA C 13 55.453 0.5 . 1 . . . . 31 GLN CA . 6801 1 329 . 1 1 31 31 GLN CB C 13 31.357 0.5 . 1 . . . . 31 GLN CB . 6801 1 330 . 1 1 31 31 GLN CG C 13 34.876 0.5 . 1 . . . . 31 GLN CG . 6801 1 331 . 1 1 31 31 GLN N N 15 124.931 0.5 . 1 . . . . 31 GLN N . 6801 1 332 . 1 1 32 32 PHE H H 1 9.078 0.04 . 1 . . . . 32 PHE H . 6801 1 333 . 1 1 32 32 PHE HA H 1 4.689 0.04 . 1 . . . . 32 PHE HA . 6801 1 334 . 1 1 32 32 PHE HB2 H 1 2.939 0.04 . 2 . . . . 32 PHE HB2 . 6801 1 335 . 1 1 32 32 PHE HB3 H 1 2.494 0.04 . 2 . . . . 32 PHE HB3 . 6801 1 336 . 1 1 32 32 PHE HD1 H 1 7.198 0.04 . 1 . . . . 32 PHE HD1 . 6801 1 337 . 1 1 32 32 PHE HD2 H 1 7.198 0.04 . 1 . . . . 32 PHE HD2 . 6801 1 338 . 1 1 32 32 PHE HE1 H 1 7.08 0.04 . 3 . . . . 32 PHE HE1 . 6801 1 339 . 1 1 32 32 PHE HE2 H 1 6.96 0.04 . 3 . . . . 32 PHE HE2 . 6801 1 340 . 1 1 32 32 PHE CA C 13 57.721 0.5 . 1 . . . . 32 PHE CA . 6801 1 341 . 1 1 32 32 PHE CB C 13 45.091 0.5 . 1 . . . . 32 PHE CB . 6801 1 342 . 1 1 32 32 PHE N N 15 120.78 0.5 . 1 . . . . 32 PHE N . 6801 1 343 . 1 1 33 33 LYS C C 13 179.091 0.5 . 1 . . . . 33 LYS C . 6801 1 344 . 1 1 33 33 LYS CA C 13 55.791 0.5 . 1 . . . . 33 LYS CA . 6801 1 345 . 1 1 33 33 LYS CB C 13 34.064 0.5 . 1 . . . . 33 LYS CB . 6801 1 346 . 1 1 33 33 LYS CG C 13 25.185 0.5 . 1 . . . . 33 LYS CG . 6801 1 347 . 1 1 33 33 LYS CD C 13 29.899 0.5 . 1 . . . . 33 LYS CD . 6801 1 348 . 1 1 34 34 ILE H H 1 8.911 0.04 . 1 . . . . 34 ILE H . 6801 1 349 . 1 1 34 34 ILE HA H 1 4.832 0.04 . 1 . . . . 34 ILE HA . 6801 1 350 . 1 1 34 34 ILE HB H 1 1.774 0.04 . 1 . . . . 34 ILE HB . 6801 1 351 . 1 1 34 34 ILE HG12 H 1 1.446 0.04 . 2 . . . . 34 ILE HG12 . 6801 1 352 . 1 1 34 34 ILE HG13 H 1 1.269 0.04 . 2 . . . . 34 ILE HG13 . 6801 1 353 . 1 1 34 34 ILE HG21 H 1 0.742 0.04 . 1 . . . . 34 ILE HG2 . 6801 1 354 . 1 1 34 34 ILE HG22 H 1 0.742 0.04 . 1 . . . . 34 ILE HG2 . 6801 1 355 . 1 1 34 34 ILE HG23 H 1 0.742 0.04 . 1 . . . . 34 ILE HG2 . 6801 1 356 . 1 1 34 34 ILE HD11 H 1 0.651 0.04 . 1 . . . . 34 ILE HD1 . 6801 1 357 . 1 1 34 34 ILE HD12 H 1 0.651 0.04 . 1 . . . . 34 ILE HD1 . 6801 1 358 . 1 1 34 34 ILE HD13 H 1 0.651 0.04 . 1 . . . . 34 ILE HD1 . 6801 1 359 . 1 1 34 34 ILE CA C 13 59.558 0.5 . 1 . . . . 34 ILE CA . 6801 1 360 . 1 1 34 34 ILE CB C 13 42.5 0.5 . 1 . . . . 34 ILE CB . 6801 1 361 . 1 1 34 34 ILE CG1 C 13 27.252 0.5 . 1 . . . . 34 ILE CG1 . 6801 1 362 . 1 1 34 34 ILE CG2 C 13 16.695 0.5 . 1 . . . . 34 ILE CG2 . 6801 1 363 . 1 1 34 34 ILE CD1 C 13 14.935 0.5 . 1 . . . . 34 ILE CD1 . 6801 1 364 . 1 1 34 34 ILE N N 15 122.154 0.5 . 1 . . . . 34 ILE N . 6801 1 365 . 1 1 35 35 LYS C C 13 181.501 0.5 . 1 . . . . 35 LYS C . 6801 1 366 . 1 1 35 35 LYS CA C 13 57.391 0.5 . 1 . . . . 35 LYS CA . 6801 1 367 . 1 1 35 35 LYS CB C 13 32.541 0.5 . 1 . . . . 35 LYS CB . 6801 1 368 . 1 1 35 35 LYS CG C 13 26.708 0.5 . 1 . . . . 35 LYS CG . 6801 1 369 . 1 1 35 35 LYS CD C 13 29.93 0.5 . 1 . . . . 35 LYS CD . 6801 1 370 . 1 1 35 35 LYS CE C 13 41.851 0.5 . 1 . . . . 35 LYS CE . 6801 1 371 . 1 1 36 36 ARG H H 1 8.166 0.04 . 1 . . . . 36 ARG H . 6801 1 372 . 1 1 36 36 ARG HA H 1 3.578 0.04 . 1 . . . . 36 ARG HA . 6801 1 373 . 1 1 36 36 ARG HB2 H 1 1.226 0.04 . 2 . . . . 36 ARG HB2 . 6801 1 374 . 1 1 36 36 ARG HB3 H 1 1.484 0.04 . 2 . . . . 36 ARG HB3 . 6801 1 375 . 1 1 36 36 ARG HG2 H 1 1.58 0.04 . 2 . . . . 36 ARG HG2 . 6801 1 376 . 1 1 36 36 ARG HG3 H 1 1.236 0.04 . 2 . . . . 36 ARG HG3 . 6801 1 377 . 1 1 36 36 ARG HD2 H 1 3.218 0.04 . 2 . . . . 36 ARG HD2 . 6801 1 378 . 1 1 36 36 ARG HD3 H 1 3.122 0.04 . 2 . . . . 36 ARG HD3 . 6801 1 379 . 1 1 36 36 ARG C C 13 178.891 0.5 . 1 . . . . 36 ARG C . 6801 1 380 . 1 1 36 36 ARG CA C 13 60.145 0.5 . 1 . . . . 36 ARG CA . 6801 1 381 . 1 1 36 36 ARG CB C 13 30.184 0.5 . 1 . . . . 36 ARG CB . 6801 1 382 . 1 1 36 36 ARG CD C 13 43.673 0.5 . 1 . . . . 36 ARG CD . 6801 1 383 . 1 1 36 36 ARG N N 15 117.547 0.5 . 1 . . . . 36 ARG N . 6801 1 384 . 1 1 37 37 HIS H H 1 7.818 0.04 . 1 . . . . 37 HIS H . 6801 1 385 . 1 1 37 37 HIS HA H 1 4.738 0.04 . 1 . . . . 37 HIS HA . 6801 1 386 . 1 1 37 37 HIS HB2 H 1 3.449 0.04 . 2 . . . . 37 HIS HB2 . 6801 1 387 . 1 1 37 37 HIS HB3 H 1 2.961 0.04 . 2 . . . . 37 HIS HB3 . 6801 1 388 . 1 1 37 37 HIS C C 13 177.371 0.5 . 1 . . . . 37 HIS C . 6801 1 389 . 1 1 37 37 HIS CA C 13 55.453 0.5 . 1 . . . . 37 HIS CA . 6801 1 390 . 1 1 37 37 HIS CB C 13 29.011 0.5 . 1 . . . . 37 HIS CB . 6801 1 391 . 1 1 37 37 HIS N N 15 110.983 0.5 . 1 . . . . 37 HIS N . 6801 1 392 . 1 1 38 38 THR H H 1 7.407 0.04 . 1 . . . . 38 THR H . 6801 1 393 . 1 1 38 38 THR HA H 1 4.508 0.04 . 1 . . . . 38 THR HA . 6801 1 394 . 1 1 38 38 THR HB H 1 4.056 0.04 . 1 . . . . 38 THR HB . 6801 1 395 . 1 1 38 38 THR HG21 H 1 1.387 0.04 . 1 . . . . 38 THR HG2 . 6801 1 396 . 1 1 38 38 THR HG22 H 1 1.387 0.04 . 1 . . . . 38 THR HG2 . 6801 1 397 . 1 1 38 38 THR HG23 H 1 1.387 0.04 . 1 . . . . 38 THR HG2 . 6801 1 398 . 1 1 38 38 THR CA C 13 61.221 0.5 . 1 . . . . 38 THR CA . 6801 1 399 . 1 1 38 38 THR CB C 13 71.436 0.5 . 1 . . . . 38 THR CB . 6801 1 400 . 1 1 38 38 THR CG2 C 13 21.973 0.5 . 1 . . . . 38 THR CG2 . 6801 1 401 . 1 1 38 38 THR N N 15 121.376 0.5 . 1 . . . . 38 THR N . 6801 1 402 . 1 1 39 39 PRO HA H 1 4.228 0.04 . 1 . . . . 39 PRO HA . 6801 1 403 . 1 1 39 39 PRO HB2 H 1 2.285 0.04 . 1 . . . . 39 PRO HB2 . 6801 1 404 . 1 1 39 39 PRO HB3 H 1 2.285 0.04 . 1 . . . . 39 PRO HB3 . 6801 1 405 . 1 1 39 39 PRO HG2 H 1 2.064 0.04 . 2 . . . . 39 PRO HG2 . 6801 1 406 . 1 1 39 39 PRO HG3 H 1 1.902 0.04 . 2 . . . . 39 PRO HG3 . 6801 1 407 . 1 1 39 39 PRO HD2 H 1 3.903 0.04 . 2 . . . . 39 PRO HD2 . 6801 1 408 . 1 1 39 39 PRO HD3 H 1 3.713 0.04 . 2 . . . . 39 PRO HD3 . 6801 1 409 . 1 1 39 39 PRO C C 13 181.341 0.5 . 1 . . . . 39 PRO C . 6801 1 410 . 1 1 39 39 PRO CA C 13 63.077 0.5 . 1 . . . . 39 PRO CA . 6801 1 411 . 1 1 39 39 PRO CB C 13 31.943 0.5 . 1 . . . . 39 PRO CB . 6801 1 412 . 1 1 39 39 PRO CG C 13 28.426 0.5 . 1 . . . . 39 PRO CG . 6801 1 413 . 1 1 39 39 PRO CD C 13 51.298 0.5 . 1 . . . . 39 PRO CD . 6801 1 414 . 1 1 40 40 LEU H H 1 9.029 0.04 . 1 . . . . 40 LEU H . 6801 1 415 . 1 1 40 40 LEU HA H 1 3.723 0.04 . 1 . . . . 40 LEU HA . 6801 1 416 . 1 1 40 40 LEU HB2 H 1 1.011 0.04 . 2 . . . . 40 LEU HB2 . 6801 1 417 . 1 1 40 40 LEU HB3 H 1 1.65 0.04 . 2 . . . . 40 LEU HB3 . 6801 1 418 . 1 1 40 40 LEU HG H 1 1.462 0.04 . 1 . . . . 40 LEU HG . 6801 1 419 . 1 1 40 40 LEU HD11 H 1 0.517 0.04 . 2 . . . . 40 LEU HD1 . 6801 1 420 . 1 1 40 40 LEU HD12 H 1 0.517 0.04 . 2 . . . . 40 LEU HD1 . 6801 1 421 . 1 1 40 40 LEU HD13 H 1 0.517 0.04 . 2 . . . . 40 LEU HD1 . 6801 1 422 . 1 1 40 40 LEU HD21 H 1 0.554 0.04 . 2 . . . . 40 LEU HD2 . 6801 1 423 . 1 1 40 40 LEU HD22 H 1 0.554 0.04 . 2 . . . . 40 LEU HD2 . 6801 1 424 . 1 1 40 40 LEU HD23 H 1 0.554 0.04 . 2 . . . . 40 LEU HD2 . 6801 1 425 . 1 1 40 40 LEU C C 13 180.511 0.5 . 1 . . . . 40 LEU C . 6801 1 426 . 1 1 40 40 LEU CA C 13 57.799 0.5 . 1 . . . . 40 LEU CA . 6801 1 427 . 1 1 40 40 LEU CB C 13 41.914 0.5 . 1 . . . . 40 LEU CB . 6801 1 428 . 1 1 40 40 LEU CG C 13 29.597 0.5 . 1 . . . . 40 LEU CG . 6801 1 429 . 1 1 40 40 LEU CD1 C 13 26.079 0.5 . 2 . . . . 40 LEU CD1 . 6801 1 430 . 1 1 40 40 LEU CD2 C 13 25.492 0.5 . 2 . . . . 40 LEU CD2 . 6801 1 431 . 1 1 40 40 LEU N N 15 122.6 0.5 . 1 . . . . 40 LEU N . 6801 1 432 . 1 1 41 41 SER H H 1 8.378 0.04 . 1 . . . . 41 SER H . 6801 1 433 . 1 1 41 41 SER HA H 1 3.921 0.04 . 1 . . . . 41 SER HA . 6801 1 434 . 1 1 41 41 SER C C 13 179.001 0.5 . 1 . . . . 41 SER C . 6801 1 435 . 1 1 41 41 SER CA C 13 61.985 0.5 . 1 . . . . 41 SER CA . 6801 1 436 . 1 1 41 41 SER CB C 13 62.911 0.5 . 1 . . . . 41 SER CB . 6801 1 437 . 1 1 41 41 SER N N 15 115.633 0.5 . 1 . . . . 41 SER N . 6801 1 438 . 1 1 42 42 LYS H H 1 7.695 0.04 . 1 . . . . 42 LYS H . 6801 1 439 . 1 1 42 42 LYS HA H 1 3.927 0.04 . 1 . . . . 42 LYS HA . 6801 1 440 . 1 1 42 42 LYS HB2 H 1 1.849 0.04 . 2 . . . . 42 LYS HB2 . 6801 1 441 . 1 1 42 42 LYS HB3 H 1 1.709 0.04 . 2 . . . . 42 LYS HB3 . 6801 1 442 . 1 1 42 42 LYS HG2 H 1 1.425 0.04 . 2 . . . . 42 LYS HG2 . 6801 1 443 . 1 1 42 42 LYS HG3 H 1 1.468 0.04 . 2 . . . . 42 LYS HG3 . 6801 1 444 . 1 1 42 42 LYS HD2 H 1 1.387 0.04 . 1 . . . . 42 LYS HD2 . 6801 1 445 . 1 1 42 42 LYS HD3 H 1 1.387 0.04 . 1 . . . . 42 LYS HD3 . 6801 1 446 . 1 1 42 42 LYS HE2 H 1 2.993 0.04 . 1 . . . . 42 LYS HE2 . 6801 1 447 . 1 1 42 42 LYS HE3 H 1 2.993 0.04 . 1 . . . . 42 LYS HE3 . 6801 1 448 . 1 1 42 42 LYS C C 13 182.071 0.5 . 1 . . . . 42 LYS C . 6801 1 449 . 1 1 42 42 LYS CA C 13 60.145 0.5 . 1 . . . . 42 LYS CA . 6801 1 450 . 1 1 42 42 LYS CB C 13 33.116 0.5 . 1 . . . . 42 LYS CB . 6801 1 451 . 1 1 42 42 LYS CG C 13 25.492 0.5 . 1 . . . . 42 LYS CG . 6801 1 452 . 1 1 42 42 LYS CD C 13 29.597 0.5 . 1 . . . . 42 LYS CD . 6801 1 453 . 1 1 42 42 LYS CE C 13 42.5 0.5 . 1 . . . . 42 LYS CE . 6801 1 454 . 1 1 42 42 LYS N N 15 119.461 0.5 . 1 . . . . 42 LYS N . 6801 1 455 . 1 1 43 43 LEU H H 1 6.862 0.04 . 1 . . . . 43 LEU H . 6801 1 456 . 1 1 43 43 LEU HA H 1 3.541 0.04 . 1 . . . . 43 LEU HA . 6801 1 457 . 1 1 43 43 LEU HB2 H 1 1.332 0.04 . 2 . . . . 43 LEU HB2 . 6801 1 458 . 1 1 43 43 LEU HB3 H 1 1.29 0.04 . 2 . . . . 43 LEU HB3 . 6801 1 459 . 1 1 43 43 LEU HD11 H 1 0.672 0.04 . 2 . . . . 43 LEU HD1 . 6801 1 460 . 1 1 43 43 LEU HD12 H 1 0.672 0.04 . 2 . . . . 43 LEU HD1 . 6801 1 461 . 1 1 43 43 LEU HD13 H 1 0.672 0.04 . 2 . . . . 43 LEU HD1 . 6801 1 462 . 1 1 43 43 LEU HD21 H 1 0.146 0.04 . 2 . . . . 43 LEU HD2 . 6801 1 463 . 1 1 43 43 LEU HD22 H 1 0.146 0.04 . 2 . . . . 43 LEU HD2 . 6801 1 464 . 1 1 43 43 LEU HD23 H 1 0.146 0.04 . 2 . . . . 43 LEU HD2 . 6801 1 465 . 1 1 43 43 LEU CA C 13 57.72 0.5 . 1 . . . . 43 LEU CA . 6801 1 466 . 1 1 43 43 LEU CB C 13 42.5 0.5 . 1 . . . . 43 LEU CB . 6801 1 467 . 1 1 43 43 LEU CG C 13 27.838 0.5 . 1 . . . . 43 LEU CG . 6801 1 468 . 1 1 43 43 LEU CD1 C 13 26.665 0.5 . 2 . . . . 43 LEU CD1 . 6801 1 469 . 1 1 43 43 LEU CD2 C 13 24.319 0.5 . 2 . . . . 43 LEU CD2 . 6801 1 470 . 1 1 43 43 LEU N N 15 121.276 0.5 . 1 . . . . 43 LEU N . 6801 1 471 . 1 1 44 44 MET C C 13 180.391 0.5 . 1 . . . . 44 MET C . 6801 1 472 . 1 1 44 44 MET CA C 13 58.361 0.5 . 1 . . . . 44 MET CA . 6801 1 473 . 1 1 45 45 LYS H H 1 8.243 0.04 . 1 . . . . 45 LYS H . 6801 1 474 . 1 1 45 45 LYS HA H 1 3.967 0.04 . 1 . . . . 45 LYS HA . 6801 1 475 . 1 1 45 45 LYS HB2 H 1 1.629 0.04 . 2 . . . . 45 LYS HB2 . 6801 1 476 . 1 1 45 45 LYS HB3 H 1 1.806 0.04 . 2 . . . . 45 LYS HB3 . 6801 1 477 . 1 1 45 45 LYS HD2 H 1 1.371 0.04 . 1 . . . . 45 LYS HD2 . 6801 1 478 . 1 1 45 45 LYS HD3 H 1 1.371 0.04 . 1 . . . . 45 LYS HD3 . 6801 1 479 . 1 1 45 45 LYS HE2 H 1 2.654 0.04 . 1 . . . . 45 LYS HE2 . 6801 1 480 . 1 1 45 45 LYS HE3 H 1 2.654 0.04 . 1 . . . . 45 LYS HE3 . 6801 1 481 . 1 1 45 45 LYS C C 13 181.731 0.5 . 1 . . . . 45 LYS C . 6801 1 482 . 1 1 45 45 LYS CA C 13 60.145 0.5 . 1 . . . . 45 LYS CA . 6801 1 483 . 1 1 45 45 LYS CB C 13 33.116 0.5 . 1 . . . . 45 LYS CB . 6801 1 484 . 1 1 45 45 LYS CG C 13 26.064 0.5 . 1 . . . . 45 LYS CG . 6801 1 485 . 1 1 45 45 LYS CD C 13 29.93 0.5 . 1 . . . . 45 LYS CD . 6801 1 486 . 1 1 45 45 LYS CE C 13 42.5 0.5 . 1 . . . . 45 LYS CE . 6801 1 487 . 1 1 45 45 LYS N N 15 118.367 0.5 . 1 . . . . 45 LYS N . 6801 1 488 . 1 1 46 46 ALA H H 1 7.455 0.04 . 1 . . . . 46 ALA H . 6801 1 489 . 1 1 46 46 ALA HA H 1 4.214 0.04 . 1 . . . . 46 ALA HA . 6801 1 490 . 1 1 46 46 ALA HB1 H 1 1.49 0.04 . 1 . . . . 46 ALA HB . 6801 1 491 . 1 1 46 46 ALA HB2 H 1 1.49 0.04 . 1 . . . . 46 ALA HB . 6801 1 492 . 1 1 46 46 ALA HB3 H 1 1.49 0.04 . 1 . . . . 46 ALA HB . 6801 1 493 . 1 1 46 46 ALA C C 13 183.721 0.5 . 1 . . . . 46 ALA C . 6801 1 494 . 1 1 46 46 ALA CA C 13 55.453 0.5 . 1 . . . . 46 ALA CA . 6801 1 495 . 1 1 46 46 ALA CB C 13 17.42 0.5 . 1 . . . . 46 ALA CB . 6801 1 496 . 1 1 46 46 ALA N N 15 121.376 0.5 . 1 . . . . 46 ALA N . 6801 1 497 . 1 1 47 47 TYR H H 1 8.788 0.04 . 1 . . . . 47 TYR H . 6801 1 498 . 1 1 47 47 TYR HA H 1 4.047 0.04 . 1 . . . . 47 TYR HA . 6801 1 499 . 1 1 47 47 TYR HB2 H 1 2.993 0.04 . 2 . . . . 47 TYR HB2 . 6801 1 500 . 1 1 47 47 TYR HB3 H 1 3.24 0.04 . 2 . . . . 47 TYR HB3 . 6801 1 501 . 1 1 47 47 TYR HD1 H 1 7.079 0.04 . 1 . . . . 47 TYR HD1 . 6801 1 502 . 1 1 47 47 TYR HD2 H 1 7.079 0.04 . 1 . . . . 47 TYR HD2 . 6801 1 503 . 1 1 47 47 TYR HE1 H 1 6.638 0.04 . 1 . . . . 47 TYR HE1 . 6801 1 504 . 1 1 47 47 TYR HE2 H 1 6.638 0.04 . 1 . . . . 47 TYR HE2 . 6801 1 505 . 1 1 47 47 TYR C C 13 180.011 0.5 . 1 . . . . 47 TYR C . 6801 1 506 . 1 1 47 47 TYR CA C 13 63.502 0.5 . 1 . . . . 47 TYR CA . 6801 1 507 . 1 1 47 47 TYR CB C 13 38.395 0.5 . 1 . . . . 47 TYR CB . 6801 1 508 . 1 1 47 47 TYR N N 15 119.735 0.5 . 1 . . . . 47 TYR N . 6801 1 509 . 1 1 48 48 CYS H H 1 8.348 0.04 . 1 . . . . 48 CYS H . 6801 1 510 . 1 1 48 48 CYS HA H 1 3.739 0.04 . 1 . . . . 48 CYS HA . 6801 1 511 . 1 1 48 48 CYS HB2 H 1 3.149 0.04 . 2 . . . . 48 CYS HB2 . 6801 1 512 . 1 1 48 48 CYS HB3 H 1 3.052 0.04 . 2 . . . . 48 CYS HB3 . 6801 1 513 . 1 1 48 48 CYS C C 13 180.321 0.5 . 1 . . . . 48 CYS C . 6801 1 514 . 1 1 48 48 CYS CA C 13 66.01 0.5 . 1 . . . . 48 CYS CA . 6801 1 515 . 1 1 48 48 CYS CB C 13 26.678 0.5 . 1 . . . . 48 CYS CB . 6801 1 516 . 1 1 48 48 CYS N N 15 116.727 0.5 . 1 . . . . 48 CYS N . 6801 1 517 . 1 1 49 49 GLU H H 1 8.319 0.04 . 1 . . . . 49 GLU H . 6801 1 518 . 1 1 49 49 GLU HA H 1 4.004 0.04 . 1 . . . . 49 GLU HA . 6801 1 519 . 1 1 49 49 GLU HB2 H 1 2.128 0.04 . 1 . . . . 49 GLU HB2 . 6801 1 520 . 1 1 49 49 GLU HB3 H 1 2.128 0.04 . 1 . . . . 49 GLU HB3 . 6801 1 521 . 1 1 49 49 GLU HG2 H 1 2.413 0.04 . 1 . . . . 49 GLU HG2 . 6801 1 522 . 1 1 49 49 GLU HG3 H 1 2.413 0.04 . 1 . . . . 49 GLU HG3 . 6801 1 523 . 1 1 49 49 GLU C C 13 182.261 0.5 . 1 . . . . 49 GLU C . 6801 1 524 . 1 1 49 49 GLU CA C 13 59.558 0.5 . 1 . . . . 49 GLU CA . 6801 1 525 . 1 1 49 49 GLU CB C 13 29.011 0.5 . 1 . . . . 49 GLU CB . 6801 1 526 . 1 1 49 49 GLU CG C 13 36.635 0.5 . 1 . . . . 49 GLU CG . 6801 1 527 . 1 1 49 49 GLU N N 15 118.641 0.5 . 1 . . . . 49 GLU N . 6801 1 528 . 1 1 50 50 ARG H H 1 7.996 0.04 . 1 . . . . 50 ARG H . 6801 1 529 . 1 1 50 50 ARG HA H 1 4.04 0.04 . 1 . . . . 50 ARG HA . 6801 1 530 . 1 1 50 50 ARG HB2 H 1 1.988 0.04 . 2 . . . . 50 ARG HB2 . 6801 1 531 . 1 1 50 50 ARG HB3 H 1 1.892 0.04 . 2 . . . . 50 ARG HB3 . 6801 1 532 . 1 1 50 50 ARG HG2 H 1 1.752 0.04 . 1 . . . . 50 ARG HG2 . 6801 1 533 . 1 1 50 50 ARG HG3 H 1 1.752 0.04 . 1 . . . . 50 ARG HG3 . 6801 1 534 . 1 1 50 50 ARG HD2 H 1 3.159 0.04 . 2 . . . . 50 ARG HD2 . 6801 1 535 . 1 1 50 50 ARG HD3 H 1 3.111 0.04 . 2 . . . . 50 ARG HD3 . 6801 1 536 . 1 1 50 50 ARG C C 13 181.081 0.5 . 1 . . . . 50 ARG C . 6801 1 537 . 1 1 50 50 ARG CA C 13 58.972 0.5 . 1 . . . . 50 ARG CA . 6801 1 538 . 1 1 50 50 ARG CB C 13 30.184 0.5 . 1 . . . . 50 ARG CB . 6801 1 539 . 1 1 50 50 ARG CG C 13 27.252 0.5 . 1 . . . . 50 ARG CG . 6801 1 540 . 1 1 50 50 ARG CD C 13 43.673 0.5 . 1 . . . . 50 ARG CD . 6801 1 541 . 1 1 50 50 ARG N N 15 119.73 0.5 . 1 . . . . 50 ARG N . 6801 1 542 . 1 1 51 51 GLN H H 1 7.738 0.04 . 1 . . . . 51 GLN H . 6801 1 543 . 1 1 51 51 GLN HA H 1 4.247 0.04 . 1 . . . . 51 GLN HA . 6801 1 544 . 1 1 51 51 GLN HB2 H 1 1.33 0.04 . 2 . . . . 51 GLN HB2 . 6801 1 545 . 1 1 51 51 GLN HB3 H 1 1.988 0.04 . 2 . . . . 51 GLN HB3 . 6801 1 546 . 1 1 51 51 GLN HG2 H 1 2.199 0.04 . 1 . . . . 51 GLN HG2 . 6801 1 547 . 1 1 51 51 GLN HG3 H 1 2.199 0.04 . 1 . . . . 51 GLN HG3 . 6801 1 548 . 1 1 51 51 GLN HE21 H 1 7.377 0.04 . 2 . . . . 51 GLN HE21 . 6801 1 549 . 1 1 51 51 GLN HE22 H 1 6.874 0.04 . 2 . . . . 51 GLN HE22 . 6801 1 550 . 1 1 51 51 GLN C C 13 179.211 0.5 . 1 . . . . 51 GLN C . 6801 1 551 . 1 1 51 51 GLN CA C 13 55.094 0.5 . 1 . . . . 51 GLN CA . 6801 1 552 . 1 1 51 51 GLN CB C 13 30.77 0.5 . 1 . . . . 51 GLN CB . 6801 1 553 . 1 1 51 51 GLN CG C 13 33.703 0.5 . 1 . . . . 51 GLN CG . 6801 1 554 . 1 1 51 51 GLN N N 15 112.351 0.5 . 1 . . . . 51 GLN N . 6801 1 555 . 1 1 51 51 GLN NE2 N 15 111.423 0.5 . 1 . . . . 51 GLN NE2 . 6801 1 556 . 1 1 52 52 GLY H H 1 7.726 0.04 . 1 . . . . 52 GLY H . 6801 1 557 . 1 1 52 52 GLY HA2 H 1 3.88 0.04 . 1 . . . . 52 GLY HA2 . 6801 1 558 . 1 1 52 52 GLY HA3 H 1 3.88 0.04 . 1 . . . . 52 GLY HA3 . 6801 1 559 . 1 1 52 52 GLY C C 13 177.611 0.5 . 1 . . . . 52 GLY C . 6801 1 560 . 1 1 52 52 GLY CA C 13 47.265 0.5 . 1 . . . . 52 GLY CA . 6801 1 561 . 1 1 52 52 GLY N N 15 109.343 0.5 . 1 . . . . 52 GLY N . 6801 1 562 . 1 1 53 53 LEU H H 1 8.024 0.04 . 1 . . . . 53 LEU H . 6801 1 563 . 1 1 53 53 LEU HA H 1 4.648 0.04 . 1 . . . . 53 LEU HA . 6801 1 564 . 1 1 53 53 LEU HB2 H 1 1.349 0.04 . 1 . . . . 53 LEU HB2 . 6801 1 565 . 1 1 53 53 LEU HB3 H 1 1.349 0.04 . 1 . . . . 53 LEU HB3 . 6801 1 566 . 1 1 53 53 LEU HG H 1 1.361 0.04 . 1 . . . . 53 LEU HG . 6801 1 567 . 1 1 53 53 LEU HD11 H 1 0.846 0.04 . 2 . . . . 53 LEU HD1 . 6801 1 568 . 1 1 53 53 LEU HD12 H 1 0.846 0.04 . 2 . . . . 53 LEU HD1 . 6801 1 569 . 1 1 53 53 LEU HD13 H 1 0.846 0.04 . 2 . . . . 53 LEU HD1 . 6801 1 570 . 1 1 53 53 LEU HD21 H 1 0.796 0.04 . 2 . . . . 53 LEU HD2 . 6801 1 571 . 1 1 53 53 LEU HD22 H 1 0.796 0.04 . 2 . . . . 53 LEU HD2 . 6801 1 572 . 1 1 53 53 LEU HD23 H 1 0.796 0.04 . 2 . . . . 53 LEU HD2 . 6801 1 573 . 1 1 53 53 LEU C C 13 178.911 0.5 . 1 . . . . 53 LEU C . 6801 1 574 . 1 1 53 53 LEU CA C 13 53.107 0.5 . 1 . . . . 53 LEU CA . 6801 1 575 . 1 1 53 53 LEU CB C 13 47.192 0.5 . 1 . . . . 53 LEU CB . 6801 1 576 . 1 1 53 53 LEU CG C 13 29.011 0.5 . 1 . . . . 53 LEU CG . 6801 1 577 . 1 1 53 53 LEU CD1 C 13 26.992 0.5 . 1 . . . . 53 LEU CD1 . 6801 1 578 . 1 1 53 53 LEU CD2 C 13 24.319 0.5 . 1 . . . . 53 LEU CD2 . 6801 1 579 . 1 1 53 53 LEU N N 15 118.914 0.5 . 1 . . . . 53 LEU N . 6801 1 580 . 1 1 54 54 SER H H 1 8.44 0.04 . 1 . . . . 54 SER H . 6801 1 581 . 1 1 54 54 SER HA H 1 4.699 0.04 . 1 . . . . 54 SER HA . 6801 1 582 . 1 1 54 54 SER HB2 H 1 3.918 0.04 . 2 . . . . 54 SER HB2 . 6801 1 583 . 1 1 54 54 SER HB3 H 1 3.746 0.04 . 2 . . . . 54 SER HB3 . 6801 1 584 . 1 1 54 54 SER C C 13 178.911 0.5 . 1 . . . . 54 SER C . 6801 1 585 . 1 1 54 54 SER CA C 13 56.851 0.5 . 1 . . . . 54 SER CA . 6801 1 586 . 1 1 54 54 SER CB C 13 64.837 0.5 . 1 . . . . 54 SER CB . 6801 1 587 . 1 1 54 54 SER N N 15 114.265 0.5 . 1 . . . . 54 SER N . 6801 1 588 . 1 1 55 55 MET H H 1 8.926 0.04 . 1 . . . . 55 MET H . 6801 1 589 . 1 1 55 55 MET HA H 1 4.298 0.04 . 1 . . . . 55 MET HA . 6801 1 590 . 1 1 55 55 MET HB2 H 1 2.113 0.04 . 1 . . . . 55 MET HB2 . 6801 1 591 . 1 1 55 55 MET HB3 H 1 2.113 0.04 . 1 . . . . 55 MET HB3 . 6801 1 592 . 1 1 55 55 MET HG2 H 1 2.697 0.04 . 1 . . . . 55 MET HG2 . 6801 1 593 . 1 1 55 55 MET HG3 H 1 2.697 0.04 . 1 . . . . 55 MET HG3 . 6801 1 594 . 1 1 55 55 MET C C 13 180.451 0.5 . 1 . . . . 55 MET C . 6801 1 595 . 1 1 55 55 MET CA C 13 58.385 0.5 . 1 . . . . 55 MET CA . 6801 1 596 . 1 1 55 55 MET CB C 13 33.116 0.5 . 1 . . . . 55 MET CB . 6801 1 597 . 1 1 55 55 MET N N 15 126.025 0.5 . 1 . . . . 55 MET N . 6801 1 598 . 1 1 56 56 ARG H H 1 7.996 0.04 . 1 . . . . 56 ARG H . 6801 1 599 . 1 1 56 56 ARG HA H 1 4.256 0.04 . 1 . . . . 56 ARG HA . 6801 1 600 . 1 1 56 56 ARG HB2 H 1 2.112 0.04 . 1 . . . . 56 ARG HB2 . 6801 1 601 . 1 1 56 56 ARG HB3 H 1 2.112 0.04 . 1 . . . . 56 ARG HB3 . 6801 1 602 . 1 1 56 56 ARG HG2 H 1 1.65 0.04 . 1 . . . . 56 ARG HG2 . 6801 1 603 . 1 1 56 56 ARG HG3 H 1 1.65 0.04 . 1 . . . . 56 ARG HG3 . 6801 1 604 . 1 1 56 56 ARG C C 13 180.401 0.5 . 1 . . . . 56 ARG C . 6801 1 605 . 1 1 56 56 ARG CA C 13 58.385 0.5 . 1 . . . . 56 ARG CA . 6801 1 606 . 1 1 56 56 ARG CB C 13 30.401 0.5 . 1 . . . . 56 ARG CB . 6801 1 607 . 1 1 56 56 ARG CG C 13 27.639 0.5 . 1 . . . . 56 ARG CG . 6801 1 608 . 1 1 56 56 ARG CD C 13 43.729 0.5 . 1 . . . . 56 ARG CD . 6801 1 609 . 1 1 56 56 ARG N N 15 113.992 0.5 . 1 . . . . 56 ARG N . 6801 1 610 . 1 1 57 57 GLN H H 1 7.797 0.04 . 1 . . . . 57 GLN H . 6801 1 611 . 1 1 57 57 GLN HA H 1 4.426 0.04 . 1 . . . . 57 GLN HA . 6801 1 612 . 1 1 57 57 GLN HB2 H 1 2.155 0.04 . 2 . . . . 57 GLN HB2 . 6801 1 613 . 1 1 57 57 GLN HB3 H 1 1.985 0.04 . 2 . . . . 57 GLN HB3 . 6801 1 614 . 1 1 57 57 GLN HG2 H 1 2.381 0.04 . 1 . . . . 57 GLN HG2 . 6801 1 615 . 1 1 57 57 GLN HG3 H 1 2.381 0.04 . 1 . . . . 57 GLN HG3 . 6801 1 616 . 1 1 57 57 GLN HE21 H 1 7.523 0.04 . 2 . . . . 57 GLN HE21 . 6801 1 617 . 1 1 57 57 GLN HE22 H 1 6.897 0.04 . 2 . . . . 57 GLN HE22 . 6801 1 618 . 1 1 57 57 GLN C C 13 178.171 0.5 . 1 . . . . 57 GLN C . 6801 1 619 . 1 1 57 57 GLN CA C 13 56.43 0.5 . 1 . . . . 57 GLN CA . 6801 1 620 . 1 1 57 57 GLN CB C 13 31.051 0.5 . 1 . . . . 57 GLN CB . 6801 1 621 . 1 1 57 57 GLN CG C 13 34.289 0.5 . 1 . . . . 57 GLN CG . 6801 1 622 . 1 1 57 57 GLN N N 15 115.633 0.5 . 1 . . . . 57 GLN N . 6801 1 623 . 1 1 57 57 GLN NE2 N 15 111.825 0.5 . 1 . . . . 57 GLN NE2 . 6801 1 624 . 1 1 58 58 ILE H H 1 7.304 0.04 . 1 . . . . 58 ILE H . 6801 1 625 . 1 1 58 58 ILE HA H 1 4.951 0.04 . 1 . . . . 58 ILE HA . 6801 1 626 . 1 1 58 58 ILE HB H 1 1.618 0.04 . 1 . . . . 58 ILE HB . 6801 1 627 . 1 1 58 58 ILE HG12 H 1 1.145 0.04 . 1 . . . . 58 ILE HG12 . 6801 1 628 . 1 1 58 58 ILE HG13 H 1 1.145 0.04 . 1 . . . . 58 ILE HG13 . 6801 1 629 . 1 1 58 58 ILE HG21 H 1 0.603 0.04 . 1 . . . . 58 ILE HG2 . 6801 1 630 . 1 1 58 58 ILE HG22 H 1 0.603 0.04 . 1 . . . . 58 ILE HG2 . 6801 1 631 . 1 1 58 58 ILE HG23 H 1 0.603 0.04 . 1 . . . . 58 ILE HG2 . 6801 1 632 . 1 1 58 58 ILE HD11 H 1 0.667 0.04 . 1 . . . . 58 ILE HD1 . 6801 1 633 . 1 1 58 58 ILE HD12 H 1 0.667 0.04 . 1 . . . . 58 ILE HD1 . 6801 1 634 . 1 1 58 58 ILE HD13 H 1 0.667 0.04 . 1 . . . . 58 ILE HD1 . 6801 1 635 . 1 1 58 58 ILE CA C 13 59.558 0.5 . 1 . . . . 58 ILE CA . 6801 1 636 . 1 1 58 58 ILE CB C 13 41.327 0.5 . 1 . . . . 58 ILE CB . 6801 1 637 . 1 1 58 58 ILE CG1 C 13 26.079 0.5 . 1 . . . . 58 ILE CG1 . 6801 1 638 . 1 1 58 58 ILE CG2 C 13 19.01 0.5 . 1 . . . . 58 ILE CG2 . 6801 1 639 . 1 1 58 58 ILE CD1 C 13 14.32 0.5 . 1 . . . . 58 ILE CD1 . 6801 1 640 . 1 1 58 58 ILE N N 15 114.812 0.5 . 1 . . . . 58 ILE N . 6801 1 641 . 1 1 59 59 ARG H H 1 8.448 0.04 . 1 . . . . 59 ARG H . 6801 1 642 . 1 1 59 59 ARG HA H 1 4.583 0.04 . 1 . . . . 59 ARG HA . 6801 1 643 . 1 1 59 59 ARG HG2 H 1 1.45 0.04 . 1 . . . . 59 ARG HG2 . 6801 1 644 . 1 1 59 59 ARG HG3 H 1 1.45 0.04 . 1 . . . . 59 ARG HG3 . 6801 1 645 . 1 1 59 59 ARG C C 13 176.801 0.5 . 1 . . . . 59 ARG C . 6801 1 646 . 1 1 59 59 ARG CA C 13 54.311 0.5 . 1 . . . . 59 ARG CA . 6801 1 647 . 1 1 59 59 ARG CB C 13 33.581 0.5 . 1 . . . . 59 ARG CB . 6801 1 648 . 1 1 59 59 ARG CG C 13 26.64 0.5 . 1 . . . . 59 ARG CG . 6801 1 649 . 1 1 59 59 ARG CD C 13 41.372 0.5 . 1 . . . . 59 ARG CD . 6801 1 650 . 1 1 59 59 ARG N N 15 120.829 0.5 . 1 . . . . 59 ARG N . 6801 1 651 . 1 1 60 60 PHE H H 1 9.042 0.04 . 1 . . . . 60 PHE H . 6801 1 652 . 1 1 60 60 PHE HA H 1 5.287 0.04 . 1 . . . . 60 PHE HA . 6801 1 653 . 1 1 60 60 PHE HB2 H 1 2.848 0.04 . 2 . . . . 60 PHE HB2 . 6801 1 654 . 1 1 60 60 PHE HB3 H 1 2.574 0.04 . 2 . . . . 60 PHE HB3 . 6801 1 655 . 1 1 60 60 PHE HD1 H 1 7.047 0.04 . 1 . . . . 60 PHE HD1 . 6801 1 656 . 1 1 60 60 PHE HD2 H 1 7.047 0.04 . 1 . . . . 60 PHE HD2 . 6801 1 657 . 1 1 60 60 PHE HE1 H 1 6.832 0.04 . 1 . . . . 60 PHE HE1 . 6801 1 658 . 1 1 60 60 PHE HE2 H 1 6.832 0.04 . 1 . . . . 60 PHE HE2 . 6801 1 659 . 1 1 60 60 PHE C C 13 179.051 0.5 . 1 . . . . 60 PHE C . 6801 1 660 . 1 1 60 60 PHE CA C 13 56.666 0.5 . 1 . . . . 60 PHE CA . 6801 1 661 . 1 1 60 60 PHE CB C 13 41.914 0.5 . 1 . . . . 60 PHE CB . 6801 1 662 . 1 1 60 60 PHE N N 15 120.079 0.5 . 1 . . . . 60 PHE N . 6801 1 663 . 1 1 61 61 ARG H H 1 9.514 0.04 . 1 . . . . 61 ARG H . 6801 1 664 . 1 1 61 61 ARG HA H 1 5.192 0.04 . 1 . . . . 61 ARG HA . 6801 1 665 . 1 1 61 61 ARG HB2 H 1 1.554 0.04 . 2 . . . . 61 ARG HB2 . 6801 1 666 . 1 1 61 61 ARG HB3 H 1 1.688 0.04 . 2 . . . . 61 ARG HB3 . 6801 1 667 . 1 1 61 61 ARG HG2 H 1 1.683 0.04 . 2 . . . . 61 ARG HG2 . 6801 1 668 . 1 1 61 61 ARG HG3 H 1 1.387 0.04 . 2 . . . . 61 ARG HG3 . 6801 1 669 . 1 1 61 61 ARG HD2 H 1 2.692 0.04 . 2 . . . . 61 ARG HD2 . 6801 1 670 . 1 1 61 61 ARG HD3 H 1 2.665 0.04 . 2 . . . . 61 ARG HD3 . 6801 1 671 . 1 1 61 61 ARG C C 13 176.821 0.5 . 1 . . . . 61 ARG C . 6801 1 672 . 1 1 61 61 ARG CA C 13 55.321 0.5 . 1 . . . . 61 ARG CA . 6801 1 673 . 1 1 61 61 ARG CB C 13 34.876 0.5 . 1 . . . . 61 ARG CB . 6801 1 674 . 1 1 61 61 ARG CG C 13 29.597 0.5 . 1 . . . . 61 ARG CG . 6801 1 675 . 1 1 61 61 ARG CD C 13 41.914 0.5 . 1 . . . . 61 ARG CD . 6801 1 676 . 1 1 61 61 ARG N N 15 121.564 0.5 . 1 . . . . 61 ARG N . 6801 1 677 . 1 1 62 62 PHE H H 1 8.994 0.04 . 1 . . . . 62 PHE H . 6801 1 678 . 1 1 62 62 PHE HA H 1 5.287 0.04 . 1 . . . . 62 PHE HA . 6801 1 679 . 1 1 62 62 PHE HB2 H 1 2.841 0.04 . 2 . . . . 62 PHE HB2 . 6801 1 680 . 1 1 62 62 PHE HB3 H 1 2.586 0.04 . 2 . . . . 62 PHE HB3 . 6801 1 681 . 1 1 62 62 PHE HD1 H 1 7.338 0.04 . 1 . . . . 62 PHE HD1 . 6801 1 682 . 1 1 62 62 PHE HD2 H 1 7.338 0.04 . 1 . . . . 62 PHE HD2 . 6801 1 683 . 1 1 62 62 PHE HE1 H 1 6.993 0.04 . 1 . . . . 62 PHE HE1 . 6801 1 684 . 1 1 62 62 PHE HE2 H 1 6.993 0.04 . 1 . . . . 62 PHE HE2 . 6801 1 685 . 1 1 62 62 PHE C C 13 178.231 0.5 . 1 . . . . 62 PHE C . 6801 1 686 . 1 1 62 62 PHE CA C 13 56.352 0.5 . 1 . . . . 62 PHE CA . 6801 1 687 . 1 1 62 62 PHE CB C 13 42.393 0.5 . 1 . . . . 62 PHE CB . 6801 1 688 . 1 1 62 62 PHE N N 15 120.282 0.5 . 1 . . . . 62 PHE N . 6801 1 689 . 1 1 63 63 ASP H H 1 9.434 0.04 . 1 . . . . 63 ASP H . 6801 1 690 . 1 1 63 63 ASP HA H 1 4.004 0.04 . 1 . . . . 63 ASP HA . 6801 1 691 . 1 1 63 63 ASP HB2 H 1 2.62 0.04 . 1 . . . . 63 ASP HB2 . 6801 1 692 . 1 1 63 63 ASP HB3 H 1 2.62 0.04 . 1 . . . . 63 ASP HB3 . 6801 1 693 . 1 1 63 63 ASP C C 13 178.931 0.5 . 1 . . . . 63 ASP C . 6801 1 694 . 1 1 63 63 ASP CA C 13 54.861 0.5 . 1 . . . . 63 ASP CA . 6801 1 695 . 1 1 63 63 ASP CB C 13 39.014 0.5 . 1 . . . . 63 ASP CB . 6801 1 696 . 1 1 63 63 ASP N N 15 131.768 0.5 . 1 . . . . 63 ASP N . 6801 1 697 . 1 1 64 64 GLY H H 1 8.659 0.04 . 1 . . . . 64 GLY H . 6801 1 698 . 1 1 64 64 GLY HA2 H 1 3.449 0.04 . 2 . . . . 64 GLY HA2 . 6801 1 699 . 1 1 64 64 GLY HA3 H 1 4.115 0.04 . 2 . . . . 64 GLY HA3 . 6801 1 700 . 1 1 64 64 GLY C C 13 177.031 0.5 . 1 . . . . 64 GLY C . 6801 1 701 . 1 1 64 64 GLY CA C 13 45.433 0.5 . 1 . . . . 64 GLY CA . 6801 1 702 . 1 1 64 64 GLY N N 15 102.231 0.5 . 1 . . . . 64 GLY N . 6801 1 703 . 1 1 65 65 GLN H H 1 7.878 0.04 . 1 . . . . 65 GLN H . 6801 1 704 . 1 1 65 65 GLN HA H 1 4.883 0.04 . 1 . . . . 65 GLN HA . 6801 1 705 . 1 1 65 65 GLN HB2 H 1 2.171 0.04 . 2 . . . . 65 GLN HB2 . 6801 1 706 . 1 1 65 65 GLN HB3 H 1 2.037 0.04 . 2 . . . . 65 GLN HB3 . 6801 1 707 . 1 1 65 65 GLN HG2 H 1 2.321 0.04 . 2 . . . . 65 GLN HG2 . 6801 1 708 . 1 1 65 65 GLN HG3 H 1 2.391 0.04 . 2 . . . . 65 GLN HG3 . 6801 1 709 . 1 1 65 65 GLN CA C 13 52.471 0.5 . 1 . . . . 65 GLN CA . 6801 1 710 . 1 1 65 65 GLN CB C 13 30.421 0.5 . 1 . . . . 65 GLN CB . 6801 1 711 . 1 1 65 65 GLN CG C 13 34.209 0.5 . 1 . . . . 65 GLN CG . 6801 1 712 . 1 1 65 65 GLN N N 15 120.555 0.5 . 1 . . . . 65 GLN N . 6801 1 713 . 1 1 66 66 PRO HA H 1 4.685 0.04 . 1 . . . . 66 PRO HA . 6801 1 714 . 1 1 66 66 PRO HB2 H 1 2.305 0.04 . 1 . . . . 66 PRO HB2 . 6801 1 715 . 1 1 66 66 PRO HB3 H 1 2.305 0.04 . 1 . . . . 66 PRO HB3 . 6801 1 716 . 1 1 66 66 PRO HG2 H 1 2.155 0.04 . 2 . . . . 66 PRO HG2 . 6801 1 717 . 1 1 66 66 PRO HG3 H 1 1.919 0.04 . 2 . . . . 66 PRO HG3 . 6801 1 718 . 1 1 66 66 PRO HD2 H 1 3.723 0.04 . 2 . . . . 66 PRO HD2 . 6801 1 719 . 1 1 66 66 PRO HD3 H 1 3.933 0.04 . 2 . . . . 66 PRO HD3 . 6801 1 720 . 1 1 66 66 PRO C C 13 179.331 0.5 . 1 . . . . 66 PRO C . 6801 1 721 . 1 1 66 66 PRO CA C 13 63.741 0.5 . 1 . . . . 66 PRO CA . 6801 1 722 . 1 1 66 66 PRO CB C 13 32.531 0.5 . 1 . . . . 66 PRO CB . 6801 1 723 . 1 1 66 66 PRO CG C 13 28.425 0.5 . 1 . . . . 66 PRO CG . 6801 1 724 . 1 1 66 66 PRO CD C 13 51.298 0.5 . 1 . . . . 66 PRO CD . 6801 1 725 . 1 1 67 67 ILE H H 1 7.865 0.04 . 1 . . . . 67 ILE H . 6801 1 726 . 1 1 67 67 ILE HA H 1 4.384 0.04 . 1 . . . . 67 ILE HA . 6801 1 727 . 1 1 67 67 ILE HB H 1 1.639 0.04 . 1 . . . . 67 ILE HB . 6801 1 728 . 1 1 67 67 ILE HG12 H 1 1.36 0.04 . 1 . . . . 67 ILE HG12 . 6801 1 729 . 1 1 67 67 ILE HG13 H 1 1.36 0.04 . 1 . . . . 67 ILE HG13 . 6801 1 730 . 1 1 67 67 ILE HG21 H 1 0.834 0.04 . 1 . . . . 67 ILE HG2 . 6801 1 731 . 1 1 67 67 ILE HG22 H 1 0.834 0.04 . 1 . . . . 67 ILE HG2 . 6801 1 732 . 1 1 67 67 ILE HG23 H 1 0.834 0.04 . 1 . . . . 67 ILE HG2 . 6801 1 733 . 1 1 67 67 ILE HD11 H 1 0.603 0.04 . 1 . . . . 67 ILE HD1 . 6801 1 734 . 1 1 67 67 ILE HD12 H 1 0.603 0.04 . 1 . . . . 67 ILE HD1 . 6801 1 735 . 1 1 67 67 ILE HD13 H 1 0.603 0.04 . 1 . . . . 67 ILE HD1 . 6801 1 736 . 1 1 67 67 ILE C C 13 178.091 0.5 . 1 . . . . 67 ILE C . 6801 1 737 . 1 1 67 67 ILE CA C 13 60.731 0.5 . 1 . . . . 67 ILE CA . 6801 1 738 . 1 1 67 67 ILE CB C 13 40.741 0.5 . 1 . . . . 67 ILE CB . 6801 1 739 . 1 1 67 67 ILE CG1 C 13 26.665 0.5 . 1 . . . . 67 ILE CG1 . 6801 1 740 . 1 1 67 67 ILE CG2 C 13 19.627 0.5 . 1 . . . . 67 ILE CG2 . 6801 1 741 . 1 1 67 67 ILE CD1 C 13 15.522 0.5 . 1 . . . . 67 ILE CD1 . 6801 1 742 . 1 1 67 67 ILE N N 15 119.461 0.5 . 1 . . . . 67 ILE N . 6801 1 743 . 1 1 68 68 ASN H H 1 9.187 0.04 . 1 . . . . 68 ASN H . 6801 1 744 . 1 1 68 68 ASN HA H 1 4.948 0.04 . 1 . . . . 68 ASN HA . 6801 1 745 . 1 1 68 68 ASN HB2 H 1 2.757 0.04 . 2 . . . . 68 ASN HB2 . 6801 1 746 . 1 1 68 68 ASN HB3 H 1 2.631 0.04 . 2 . . . . 68 ASN HB3 . 6801 1 747 . 1 1 68 68 ASN HD21 H 1 7.932 0.04 . 2 . . . . 68 ASN HD21 . 6801 1 748 . 1 1 68 68 ASN HD22 H 1 6.928 0.04 . 2 . . . . 68 ASN HD22 . 6801 1 749 . 1 1 68 68 ASN C C 13 179.031 0.5 . 1 . . . . 68 ASN C . 6801 1 750 . 1 1 68 68 ASN CA C 13 52.471 0.5 . 1 . . . . 68 ASN CA . 6801 1 751 . 1 1 68 68 ASN CB C 13 41.327 0.5 . 1 . . . . 68 ASN CB . 6801 1 752 . 1 1 68 68 ASN N N 15 123.837 0.5 . 1 . . . . 68 ASN N . 6801 1 753 . 1 1 68 68 ASN ND2 N 15 115.906 0.5 . 1 . . . . 68 ASN ND2 . 6801 1 754 . 1 1 69 69 GLU H H 1 9.046 0.04 . 1 . . . . 69 GLU H . 6801 1 755 . 1 1 69 69 GLU HA H 1 3.733 0.04 . 1 . . . . 69 GLU HA . 6801 1 756 . 1 1 69 69 GLU HB2 H 1 2.015 0.04 . 2 . . . . 69 GLU HB2 . 6801 1 757 . 1 1 69 69 GLU HB3 H 1 1.967 0.04 . 2 . . . . 69 GLU HB3 . 6801 1 758 . 1 1 69 69 GLU HG2 H 1 2.295 0.04 . 2 . . . . 69 GLU HG2 . 6801 1 759 . 1 1 69 69 GLU HG3 H 1 2.219 0.04 . 2 . . . . 69 GLU HG3 . 6801 1 760 . 1 1 69 69 GLU C C 13 178.901 0.5 . 1 . . . . 69 GLU C . 6801 1 761 . 1 1 69 69 GLU CA C 13 60.145 0.5 . 1 . . . . 69 GLU CA . 6801 1 762 . 1 1 69 69 GLU CB C 13 30.911 0.5 . 1 . . . . 69 GLU CB . 6801 1 763 . 1 1 69 69 GLU CG C 13 37.808 0.5 . 1 . . . . 69 GLU CG . 6801 1 764 . 1 1 69 69 GLU N N 15 120.003 0.5 . 1 . . . . 69 GLU N . 6801 1 765 . 1 1 70 70 THR H H 1 7.239 0.04 . 1 . . . . 70 THR H . 6801 1 766 . 1 1 70 70 THR HA H 1 4.433 0.04 . 1 . . . . 70 THR HA . 6801 1 767 . 1 1 70 70 THR HB H 1 4.132 0.04 . 1 . . . . 70 THR HB . 6801 1 768 . 1 1 70 70 THR HG21 H 1 1.177 0.04 . 1 . . . . 70 THR HG2 . 6801 1 769 . 1 1 70 70 THR HG22 H 1 1.177 0.04 . 1 . . . . 70 THR HG2 . 6801 1 770 . 1 1 70 70 THR HG23 H 1 1.177 0.04 . 1 . . . . 70 THR HG2 . 6801 1 771 . 1 1 70 70 THR C C 13 178.671 0.5 . 1 . . . . 70 THR C . 6801 1 772 . 1 1 70 70 THR CA C 13 61.904 0.5 . 1 . . . . 70 THR CA . 6801 1 773 . 1 1 70 70 THR CB C 13 69.701 0.5 . 1 . . . . 70 THR CB . 6801 1 774 . 1 1 70 70 THR CG2 C 13 21.973 0.5 . 1 . . . . 70 THR CG2 . 6801 1 775 . 1 1 70 70 THR N N 15 101.959 0.5 . 1 . . . . 70 THR N . 6801 1 776 . 1 1 71 71 ASP H H 1 7.531 0.04 . 1 . . . . 71 ASP H . 6801 1 777 . 1 1 71 71 ASP HA H 1 4.72 0.04 . 1 . . . . 71 ASP HA . 6801 1 778 . 1 1 71 71 ASP HB2 H 1 2.837 0.04 . 2 . . . . 71 ASP HB2 . 6801 1 779 . 1 1 71 71 ASP HB3 H 1 2.386 0.04 . 2 . . . . 71 ASP HB3 . 6801 1 780 . 1 1 71 71 ASP C C 13 178.111 0.5 . 1 . . . . 71 ASP C . 6801 1 781 . 1 1 71 71 ASP CA C 13 55.453 0.5 . 1 . . . . 71 ASP CA . 6801 1 782 . 1 1 71 71 ASP CB C 13 42.5 0.5 . 1 . . . . 71 ASP CB . 6801 1 783 . 1 1 71 71 ASP N N 15 123.034 0.5 . 1 . . . . 71 ASP N . 6801 1 784 . 1 1 72 72 THR H H 1 7.333 0.04 . 1 . . . . 72 THR H . 6801 1 785 . 1 1 72 72 THR HA H 1 5.035 0.04 . 1 . . . . 72 THR HA . 6801 1 786 . 1 1 72 72 THR HB H 1 4.357 0.04 . 1 . . . . 72 THR HB . 6801 1 787 . 1 1 72 72 THR HG21 H 1 0.952 0.04 . 1 . . . . 72 THR HG2 . 6801 1 788 . 1 1 72 72 THR HG22 H 1 0.952 0.04 . 1 . . . . 72 THR HG2 . 6801 1 789 . 1 1 72 72 THR HG23 H 1 0.952 0.04 . 1 . . . . 72 THR HG2 . 6801 1 790 . 1 1 72 72 THR CA C 13 57.911 0.5 . 1 . . . . 72 THR CA . 6801 1 791 . 1 1 72 72 THR CB C 13 69.941 0.5 . 1 . . . . 72 THR CB . 6801 1 792 . 1 1 72 72 THR CG2 C 13 21.387 0.5 . 1 . . . . 72 THR CG2 . 6801 1 793 . 1 1 72 72 THR N N 15 107.975 0.5 . 1 . . . . 72 THR N . 6801 1 794 . 1 1 73 73 PRO HA H 1 4.191 0.04 . 1 . . . . 73 PRO HA . 6801 1 795 . 1 1 73 73 PRO HG2 H 1 2.021 0.04 . 2 . . . . 73 PRO HG2 . 6801 1 796 . 1 1 73 73 PRO HG3 H 1 2.113 0.04 . 2 . . . . 73 PRO HG3 . 6801 1 797 . 1 1 73 73 PRO HD2 H 1 4.013 0.04 . 2 . . . . 73 PRO HD2 . 6801 1 798 . 1 1 73 73 PRO HD3 H 1 3.723 0.04 . 2 . . . . 73 PRO HD3 . 6801 1 799 . 1 1 73 73 PRO C C 13 181.761 0.5 . 1 . . . . 73 PRO C . 6801 1 800 . 1 1 73 73 PRO CA C 13 66.01 0.5 . 1 . . . . 73 PRO CA . 6801 1 801 . 1 1 73 73 PRO CB C 13 32.571 0.5 . 1 . . . . 73 PRO CB . 6801 1 802 . 1 1 73 73 PRO CG C 13 27.838 0.5 . 1 . . . . 73 PRO CG . 6801 1 803 . 1 1 73 73 PRO CD C 13 51.298 0.5 . 1 . . . . 73 PRO CD . 6801 1 804 . 1 1 74 74 ALA H H 1 8.225 0.04 . 1 . . . . 74 ALA H . 6801 1 805 . 1 1 74 74 ALA HA H 1 4.019 0.04 . 1 . . . . 74 ALA HA . 6801 1 806 . 1 1 74 74 ALA HB1 H 1 0.963 0.04 . 1 . . . . 74 ALA HB . 6801 1 807 . 1 1 74 74 ALA HB2 H 1 0.963 0.04 . 1 . . . . 74 ALA HB . 6801 1 808 . 1 1 74 74 ALA HB3 H 1 0.963 0.04 . 1 . . . . 74 ALA HB . 6801 1 809 . 1 1 74 74 ALA C C 13 184.311 0.5 . 1 . . . . 74 ALA C . 6801 1 810 . 1 1 74 74 ALA CA C 13 54.867 0.5 . 1 . . . . 74 ALA CA . 6801 1 811 . 1 1 74 74 ALA CB C 13 18.454 0.5 . 1 . . . . 74 ALA CB . 6801 1 812 . 1 1 74 74 ALA N N 15 116.453 0.5 . 1 . . . . 74 ALA N . 6801 1 813 . 1 1 75 75 GLN H H 1 7.92 0.04 . 1 . . . . 75 GLN H . 6801 1 814 . 1 1 75 75 GLN HA H 1 4.069 0.04 . 1 . . . . 75 GLN HA . 6801 1 815 . 1 1 75 75 GLN HG2 H 1 2.001 0.04 . 1 . . . . 75 GLN HG2 . 6801 1 816 . 1 1 75 75 GLN HG3 H 1 2.001 0.04 . 1 . . . . 75 GLN HG3 . 6801 1 817 . 1 1 75 75 GLN C C 13 180.921 0.5 . 1 . . . . 75 GLN C . 6801 1 818 . 1 1 75 75 GLN CA C 13 58.945 0.5 . 1 . . . . 75 GLN CA . 6801 1 819 . 1 1 75 75 GLN CB C 13 28.961 0.5 . 1 . . . . 75 GLN CB . 6801 1 820 . 1 1 75 75 GLN CG C 13 34.3 0.5 . 1 . . . . 75 GLN CG . 6801 1 821 . 1 1 75 75 GLN N N 15 119.989 0.5 . 1 . . . . 75 GLN N . 6801 1 822 . 1 1 76 76 LEU H H 1 7.392 0.04 . 1 . . . . 76 LEU H . 6801 1 823 . 1 1 76 76 LEU HA H 1 4.331 0.04 . 1 . . . . 76 LEU HA . 6801 1 824 . 1 1 76 76 LEU HB2 H 1 1.64 0.04 . 2 . . . . 76 LEU HB2 . 6801 1 825 . 1 1 76 76 LEU HB3 H 1 1.468 0.04 . 2 . . . . 76 LEU HB3 . 6801 1 826 . 1 1 76 76 LEU HG H 1 1.253 0.04 . 1 . . . . 76 LEU HG . 6801 1 827 . 1 1 76 76 LEU HD11 H 1 0.753 0.04 . 2 . . . . 76 LEU HD1 . 6801 1 828 . 1 1 76 76 LEU HD12 H 1 0.753 0.04 . 2 . . . . 76 LEU HD1 . 6801 1 829 . 1 1 76 76 LEU HD13 H 1 0.753 0.04 . 2 . . . . 76 LEU HD1 . 6801 1 830 . 1 1 76 76 LEU HD21 H 1 0.86 0.04 . 2 . . . . 76 LEU HD2 . 6801 1 831 . 1 1 76 76 LEU HD22 H 1 0.86 0.04 . 2 . . . . 76 LEU HD2 . 6801 1 832 . 1 1 76 76 LEU HD23 H 1 0.86 0.04 . 2 . . . . 76 LEU HD2 . 6801 1 833 . 1 1 76 76 LEU C C 13 177.801 0.5 . 1 . . . . 76 LEU C . 6801 1 834 . 1 1 76 76 LEU CA C 13 54.867 0.5 . 1 . . . . 76 LEU CA . 6801 1 835 . 1 1 76 76 LEU CB C 13 42.5 0.5 . 1 . . . . 76 LEU CB . 6801 1 836 . 1 1 76 76 LEU CG C 13 27.838 0.5 . 1 . . . . 76 LEU CG . 6801 1 837 . 1 1 76 76 LEU CD1 C 13 26.079 0.5 . 2 . . . . 76 LEU CD1 . 6801 1 838 . 1 1 76 76 LEU CD2 C 13 24.906 0.5 . 2 . . . . 76 LEU CD2 . 6801 1 839 . 1 1 76 76 LEU N N 15 116.727 0.5 . 1 . . . . 76 LEU N . 6801 1 840 . 1 1 77 77 GLU H H 1 7.684 0.04 . 1 . . . . 77 GLU H . 6801 1 841 . 1 1 77 77 GLU HA H 1 3.754 0.04 . 1 . . . . 77 GLU HA . 6801 1 842 . 1 1 77 77 GLU HB2 H 1 2.08 0.04 . 1 . . . . 77 GLU HB2 . 6801 1 843 . 1 1 77 77 GLU HB3 H 1 2.08 0.04 . 1 . . . . 77 GLU HB3 . 6801 1 844 . 1 1 77 77 GLU HG2 H 1 2.156 0.04 . 1 . . . . 77 GLU HG2 . 6801 1 845 . 1 1 77 77 GLU HG3 H 1 2.156 0.04 . 1 . . . . 77 GLU HG3 . 6801 1 846 . 1 1 77 77 GLU C C 13 179.081 0.5 . 1 . . . . 77 GLU C . 6801 1 847 . 1 1 77 77 GLU CA C 13 57.799 0.5 . 1 . . . . 77 GLU CA . 6801 1 848 . 1 1 77 77 GLU CB C 13 26.079 0.5 . 1 . . . . 77 GLU CB . 6801 1 849 . 1 1 77 77 GLU CG C 13 36.635 0.5 . 1 . . . . 77 GLU CG . 6801 1 850 . 1 1 77 77 GLU N N 15 113.992 0.5 . 1 . . . . 77 GLU N . 6801 1 851 . 1 1 78 78 MET H H 1 7.732 0.04 . 1 . . . . 78 MET H . 6801 1 852 . 1 1 78 78 MET HA H 1 4.184 0.04 . 1 . . . . 78 MET HA . 6801 1 853 . 1 1 78 78 MET HB2 H 1 1.285 0.04 . 2 . . . . 78 MET HB2 . 6801 1 854 . 1 1 78 78 MET HB3 H 1 1.226 0.04 . 2 . . . . 78 MET HB3 . 6801 1 855 . 1 1 78 78 MET HG2 H 1 2.113 0.04 . 1 . . . . 78 MET HG2 . 6801 1 856 . 1 1 78 78 MET HG3 H 1 2.113 0.04 . 1 . . . . 78 MET HG3 . 6801 1 857 . 1 1 78 78 MET C C 13 178.191 0.5 . 1 . . . . 78 MET C . 6801 1 858 . 1 1 78 78 MET CA C 13 57.212 0.5 . 1 . . . . 78 MET CA . 6801 1 859 . 1 1 78 78 MET CB C 13 34.85 0.5 . 1 . . . . 78 MET CB . 6801 1 860 . 1 1 78 78 MET CG C 13 30.184 0.5 . 1 . . . . 78 MET CG . 6801 1 861 . 1 1 78 78 MET N N 15 116.321 0.5 . 1 . . . . 78 MET N . 6801 1 862 . 1 1 79 79 GLU H H 1 9.357 0.04 . 1 . . . . 79 GLU H . 6801 1 863 . 1 1 79 79 GLU HA H 1 4.489 0.04 . 1 . . . . 79 GLU HA . 6801 1 864 . 1 1 79 79 GLU HB2 H 1 2.07 0.04 . 2 . . . . 79 GLU HB2 . 6801 1 865 . 1 1 79 79 GLU HB3 H 1 1.76 0.04 . 2 . . . . 79 GLU HB3 . 6801 1 866 . 1 1 79 79 GLU HG2 H 1 2.371 0.04 . 1 . . . . 79 GLU HG2 . 6801 1 867 . 1 1 79 79 GLU HG3 H 1 2.371 0.04 . 1 . . . . 79 GLU HG3 . 6801 1 868 . 1 1 79 79 GLU C C 13 177.621 0.5 . 1 . . . . 79 GLU C . 6801 1 869 . 1 1 79 79 GLU CA C 13 53.694 0.5 . 1 . . . . 79 GLU CA . 6801 1 870 . 1 1 79 79 GLU CB C 13 33.116 0.5 . 1 . . . . 79 GLU CB . 6801 1 871 . 1 1 79 79 GLU CG C 13 36.049 0.5 . 1 . . . . 79 GLU CG . 6801 1 872 . 1 1 79 79 GLU N N 15 121.809 0.5 . 1 . . . . 79 GLU N . 6801 1 873 . 1 1 80 80 ASP H H 1 8.392 0.04 . 1 . . . . 80 ASP H . 6801 1 874 . 1 1 80 80 ASP HA H 1 4.48 0.04 . 1 . . . . 80 ASP HA . 6801 1 875 . 1 1 80 80 ASP C C 13 180.441 0.5 . 1 . . . . 80 ASP C . 6801 1 876 . 1 1 80 80 ASP CA C 13 57.401 0.5 . 1 . . . . 80 ASP CA . 6801 1 877 . 1 1 80 80 ASP CB C 13 42.393 0.5 . 1 . . . . 80 ASP CB . 6801 1 878 . 1 1 80 80 ASP N N 15 117.82 0.5 . 1 . . . . 80 ASP N . 6801 1 879 . 1 1 81 81 GLU H H 1 9.469 0.04 . 1 . . . . 81 GLU H . 6801 1 880 . 1 1 81 81 GLU HA H 1 3.681 0.04 . 1 . . . . 81 GLU HA . 6801 1 881 . 1 1 81 81 GLU C C 13 178.561 0.5 . 1 . . . . 81 GLU C . 6801 1 882 . 1 1 81 81 GLU CA C 13 58.581 0.5 . 1 . . . . 81 GLU CA . 6801 1 883 . 1 1 81 81 GLU CB C 13 26.281 0.5 . 1 . . . . 81 GLU CB . 6801 1 884 . 1 1 81 81 GLU CG C 13 36.5 0.5 . 1 . . . . 81 GLU CG . 6801 1 885 . 1 1 81 81 GLU N N 15 116.18 0.5 . 1 . . . . 81 GLU N . 6801 1 886 . 1 1 82 82 ASP H H 1 8.014 0.04 . 1 . . . . 82 ASP H . 6801 1 887 . 1 1 82 82 ASP HA H 1 4.856 0.04 . 1 . . . . 82 ASP HA . 6801 1 888 . 1 1 82 82 ASP HB2 H 1 2.934 0.04 . 1 . . . . 82 ASP HB2 . 6801 1 889 . 1 1 82 82 ASP HB3 H 1 2.934 0.04 . 1 . . . . 82 ASP HB3 . 6801 1 890 . 1 1 82 82 ASP C C 13 177.601 0.5 . 1 . . . . 82 ASP C . 6801 1 891 . 1 1 82 82 ASP CA C 13 56.291 0.5 . 1 . . . . 82 ASP CA . 6801 1 892 . 1 1 82 82 ASP CB C 13 42.393 0.5 . 1 . . . . 82 ASP CB . 6801 1 893 . 1 1 82 82 ASP N N 15 120.282 0.5 . 1 . . . . 82 ASP N . 6801 1 894 . 1 1 83 83 THR H H 1 8.385 0.04 . 1 . . . . 83 THR H . 6801 1 895 . 1 1 83 83 THR HA H 1 5.157 0.04 . 1 . . . . 83 THR HA . 6801 1 896 . 1 1 83 83 THR HB H 1 3.938 0.04 . 1 . . . . 83 THR HB . 6801 1 897 . 1 1 83 83 THR HG21 H 1 1.059 0.04 . 1 . . . . 83 THR HG2 . 6801 1 898 . 1 1 83 83 THR HG22 H 1 1.059 0.04 . 1 . . . . 83 THR HG2 . 6801 1 899 . 1 1 83 83 THR HG23 H 1 1.059 0.04 . 1 . . . . 83 THR HG2 . 6801 1 900 . 1 1 83 83 THR C C 13 177.131 0.5 . 1 . . . . 83 THR C . 6801 1 901 . 1 1 83 83 THR CA C 13 62.491 0.5 . 1 . . . . 83 THR CA . 6801 1 902 . 1 1 83 83 THR CB C 13 71.867 0.5 . 1 . . . . 83 THR CB . 6801 1 903 . 1 1 83 83 THR CG2 C 13 22.56 0.5 . 1 . . . . 83 THR CG2 . 6801 1 904 . 1 1 83 83 THR N N 15 113.445 0.5 . 1 . . . . 83 THR N . 6801 1 905 . 1 1 84 84 ILE H H 1 9.437 0.04 . 1 . . . . 84 ILE H . 6801 1 906 . 1 1 84 84 ILE HA H 1 4.541 0.04 . 1 . . . . 84 ILE HA . 6801 1 907 . 1 1 84 84 ILE HB H 1 1.725 0.04 . 1 . . . . 84 ILE HB . 6801 1 908 . 1 1 84 84 ILE HG12 H 1 1.586 0.04 . 2 . . . . 84 ILE HG12 . 6801 1 909 . 1 1 84 84 ILE HG13 H 1 0.785 0.04 . 2 . . . . 84 ILE HG13 . 6801 1 910 . 1 1 84 84 ILE HG21 H 1 0.903 0.04 . 1 . . . . 84 ILE HG2 . 6801 1 911 . 1 1 84 84 ILE HG22 H 1 0.903 0.04 . 1 . . . . 84 ILE HG2 . 6801 1 912 . 1 1 84 84 ILE HG23 H 1 0.903 0.04 . 1 . . . . 84 ILE HG2 . 6801 1 913 . 1 1 84 84 ILE HD11 H 1 0.549 0.04 . 1 . . . . 84 ILE HD1 . 6801 1 914 . 1 1 84 84 ILE HD12 H 1 0.549 0.04 . 1 . . . . 84 ILE HD1 . 6801 1 915 . 1 1 84 84 ILE HD13 H 1 0.549 0.04 . 1 . . . . 84 ILE HD1 . 6801 1 916 . 1 1 84 84 ILE C C 13 176.721 0.5 . 1 . . . . 84 ILE C . 6801 1 917 . 1 1 84 84 ILE CA C 13 60.731 0.5 . 1 . . . . 84 ILE CA . 6801 1 918 . 1 1 84 84 ILE CB C 13 41.327 0.5 . 1 . . . . 84 ILE CB . 6801 1 919 . 1 1 84 84 ILE CG1 C 13 26.315 0.5 . 1 . . . . 84 ILE CG1 . 6801 1 920 . 1 1 84 84 ILE CG2 C 13 18.43 0.5 . 1 . . . . 84 ILE CG2 . 6801 1 921 . 1 1 84 84 ILE CD1 C 13 14.935 0.5 . 1 . . . . 84 ILE CD1 . 6801 1 922 . 1 1 84 84 ILE N N 15 126.919 0.5 . 1 . . . . 84 ILE N . 6801 1 923 . 1 1 85 85 ASP H H 1 8.986 0.04 . 1 . . . . 85 ASP H . 6801 1 924 . 1 1 85 85 ASP HA H 1 5.287 0.04 . 1 . . . . 85 ASP HA . 6801 1 925 . 1 1 85 85 ASP HB2 H 1 2.463 0.04 . 1 . . . . 85 ASP HB2 . 6801 1 926 . 1 1 85 85 ASP HB3 H 1 2.463 0.04 . 1 . . . . 85 ASP HB3 . 6801 1 927 . 1 1 85 85 ASP C C 13 177.921 0.5 . 1 . . . . 85 ASP C . 6801 1 928 . 1 1 85 85 ASP CA C 13 54.531 0.5 . 1 . . . . 85 ASP CA . 6801 1 929 . 1 1 85 85 ASP CB C 13 45.615 0.5 . 1 . . . . 85 ASP CB . 6801 1 930 . 1 1 85 85 ASP N N 15 126.298 0.5 . 1 . . . . 85 ASP N . 6801 1 931 . 1 1 86 86 VAL H H 1 7.808 0.04 . 1 . . . . 86 VAL H . 6801 1 932 . 1 1 86 86 VAL HA H 1 4.669 0.04 . 1 . . . . 86 VAL HA . 6801 1 933 . 1 1 86 86 VAL HB H 1 1.457 0.04 . 1 . . . . 86 VAL HB . 6801 1 934 . 1 1 86 86 VAL HG11 H 1 0.425 0.04 . 2 . . . . 86 VAL HG1 . 6801 1 935 . 1 1 86 86 VAL HG12 H 1 0.425 0.04 . 2 . . . . 86 VAL HG1 . 6801 1 936 . 1 1 86 86 VAL HG13 H 1 0.425 0.04 . 2 . . . . 86 VAL HG1 . 6801 1 937 . 1 1 86 86 VAL HG21 H 1 0.27 0.04 . 2 . . . . 86 VAL HG2 . 6801 1 938 . 1 1 86 86 VAL HG22 H 1 0.27 0.04 . 2 . . . . 86 VAL HG2 . 6801 1 939 . 1 1 86 86 VAL HG23 H 1 0.27 0.04 . 2 . . . . 86 VAL HG2 . 6801 1 940 . 1 1 86 86 VAL C C 13 177.871 0.5 . 1 . . . . 86 VAL C . 6801 1 941 . 1 1 86 86 VAL CA C 13 60.731 0.5 . 1 . . . . 86 VAL CA . 6801 1 942 . 1 1 86 86 VAL CB C 13 34.289 0.5 . 1 . . . . 86 VAL CB . 6801 1 943 . 1 1 86 86 VAL CG1 C 13 21.973 0.5 . 2 . . . . 86 VAL CG1 . 6801 1 944 . 1 1 86 86 VAL CG2 C 13 22.56 0.5 . 2 . . . . 86 VAL CG2 . 6801 1 945 . 1 1 86 86 VAL N N 15 118.367 0.5 . 1 . . . . 86 VAL N . 6801 1 946 . 1 1 87 87 PHE H H 1 8.642 0.04 . 1 . . . . 87 PHE H . 6801 1 947 . 1 1 87 87 PHE HA H 1 4.688 0.04 . 1 . . . . 87 PHE HA . 6801 1 948 . 1 1 87 87 PHE HB2 H 1 2.956 0.04 . 2 . . . . 87 PHE HB2 . 6801 1 949 . 1 1 87 87 PHE HB3 H 1 2.66 0.04 . 2 . . . . 87 PHE HB3 . 6801 1 950 . 1 1 87 87 PHE HD1 H 1 7.112 0.04 . 3 . . . . 87 PHE HD1 . 6801 1 951 . 1 1 87 87 PHE HD2 H 1 7.001 0.04 . 3 . . . . 87 PHE HD2 . 6801 1 952 . 1 1 87 87 PHE C C 13 177.231 0.5 . 1 . . . . 87 PHE C . 6801 1 953 . 1 1 87 87 PHE CA C 13 56.626 0.5 . 1 . . . . 87 PHE CA . 6801 1 954 . 1 1 87 87 PHE CB C 13 41.914 0.5 . 1 . . . . 87 PHE CB . 6801 1 955 . 1 1 87 87 PHE N N 15 124.384 0.5 . 1 . . . . 87 PHE N . 6801 1 956 . 1 1 88 88 GLN H H 1 8.583 0.04 . 1 . . . . 88 GLN H . 6801 1 957 . 1 1 88 88 GLN HA H 1 4.625 0.04 . 1 . . . . 88 GLN HA . 6801 1 958 . 1 1 88 88 GLN HB2 H 1 2.058 0.04 . 2 . . . . 88 GLN HB2 . 6801 1 959 . 1 1 88 88 GLN HB3 H 1 1.908 0.04 . 2 . . . . 88 GLN HB3 . 6801 1 960 . 1 1 88 88 GLN HG2 H 1 2.284 0.04 . 1 . . . . 88 GLN HG2 . 6801 1 961 . 1 1 88 88 GLN HG3 H 1 2.284 0.04 . 1 . . . . 88 GLN HG3 . 6801 1 962 . 1 1 88 88 GLN C C 13 178.611 0.5 . 1 . . . . 88 GLN C . 6801 1 963 . 1 1 88 88 GLN CA C 13 55.453 0.5 . 1 . . . . 88 GLN CA . 6801 1 964 . 1 1 88 88 GLN CB C 13 30.184 0.5 . 1 . . . . 88 GLN CB . 6801 1 965 . 1 1 88 88 GLN CG C 13 34.289 0.5 . 1 . . . . 88 GLN CG . 6801 1 966 . 1 1 88 88 GLN N N 15 121.376 0.5 . 1 . . . . 88 GLN N . 6801 1 967 . 1 1 89 89 GLN H H 1 8.42 0.04 . 1 . . . . 89 GLN H . 6801 1 968 . 1 1 89 89 GLN HA H 1 4.29 0.04 . 1 . . . . 89 GLN HA . 6801 1 969 . 1 1 89 89 GLN HB2 H 1 1.898 0.04 . 1 . . . . 89 GLN HB2 . 6801 1 970 . 1 1 89 89 GLN HB3 H 1 1.898 0.04 . 1 . . . . 89 GLN HB3 . 6801 1 971 . 1 1 89 89 GLN HG2 H 1 2.714 0.04 . 1 . . . . 89 GLN HG2 . 6801 1 972 . 1 1 89 89 GLN HG3 H 1 2.714 0.04 . 1 . . . . 89 GLN HG3 . 6801 1 973 . 1 1 89 89 GLN C C 13 178.471 0.5 . 1 . . . . 89 GLN C . 6801 1 974 . 1 1 89 89 GLN CA C 13 56.43 0.5 . 1 . . . . 89 GLN CA . 6801 1 975 . 1 1 89 89 GLN CB C 13 30.184 0.5 . 1 . . . . 89 GLN CB . 6801 1 976 . 1 1 89 89 GLN CG C 13 33.703 0.5 . 1 . . . . 89 GLN CG . 6801 1 977 . 1 1 89 89 GLN N N 15 123.474 0.5 . 1 . . . . 89 GLN N . 6801 1 978 . 1 1 90 90 GLN H H 1 8.618 0.04 . 1 . . . . 90 GLN H . 6801 1 979 . 1 1 90 90 GLN HA H 1 4.426 0.04 . 1 . . . . 90 GLN HA . 6801 1 980 . 1 1 90 90 GLN HB2 H 1 1.97 0.04 . 1 . . . . 90 GLN HB2 . 6801 1 981 . 1 1 90 90 GLN HB3 H 1 1.97 0.04 . 1 . . . . 90 GLN HB3 . 6801 1 982 . 1 1 90 90 GLN HG2 H 1 2.326 0.04 . 1 . . . . 90 GLN HG2 . 6801 1 983 . 1 1 90 90 GLN HG3 H 1 2.326 0.04 . 1 . . . . 90 GLN HG3 . 6801 1 984 . 1 1 90 90 GLN HE21 H 1 7.398 0.04 . 2 . . . . 90 GLN HE21 . 6801 1 985 . 1 1 90 90 GLN HE22 H 1 6.731 0.04 . 2 . . . . 90 GLN HE22 . 6801 1 986 . 1 1 90 90 GLN C C 13 179.111 0.5 . 1 . . . . 90 GLN C . 6801 1 987 . 1 1 90 90 GLN CA C 13 56.43 0.5 . 1 . . . . 90 GLN CA . 6801 1 988 . 1 1 90 90 GLN CB C 13 30.184 0.5 . 1 . . . . 90 GLN CB . 6801 1 989 . 1 1 90 90 GLN CG C 13 33.36 0.5 . 1 . . . . 90 GLN CG . 6801 1 990 . 1 1 90 90 GLN N N 15 122.21 0.5 . 1 . . . . 90 GLN N . 6801 1 991 . 1 1 90 90 GLN NE2 N 15 110.686 0.5 . 1 . . . . 90 GLN NE2 . 6801 1 992 . 1 1 91 91 THR H H 1 8.281 0.04 . 1 . . . . 91 THR H . 6801 1 993 . 1 1 91 91 THR HA H 1 4.346 0.04 . 1 . . . . 91 THR HA . 6801 1 994 . 1 1 91 91 THR HG21 H 1 1.151 0.04 . 1 . . . . 91 THR HG2 . 6801 1 995 . 1 1 91 91 THR HG22 H 1 1.151 0.04 . 1 . . . . 91 THR HG2 . 6801 1 996 . 1 1 91 91 THR HG23 H 1 1.151 0.04 . 1 . . . . 91 THR HG2 . 6801 1 997 . 1 1 91 91 THR C C 13 178.111 0.5 . 1 . . . . 91 THR C . 6801 1 998 . 1 1 91 91 THR CA C 13 62.561 0.5 . 1 . . . . 91 THR CA . 6801 1 999 . 1 1 91 91 THR CB C 13 70.574 0.5 . 1 . . . . 91 THR CB . 6801 1 1000 . 1 1 91 91 THR CG2 C 13 21.963 0.5 . 1 . . . . 91 THR CG2 . 6801 1 1001 . 1 1 91 91 THR N N 15 115.458 0.5 . 1 . . . . 91 THR N . 6801 1 1002 . 1 1 92 92 GLY H H 1 8.483 0.04 . 1 . . . . 92 GLY H . 6801 1 1003 . 1 1 92 92 GLY HA2 H 1 3.974 0.04 . 1 . . . . 92 GLY HA2 . 6801 1 1004 . 1 1 92 92 GLY HA3 H 1 3.974 0.04 . 1 . . . . 92 GLY HA3 . 6801 1 1005 . 1 1 92 92 GLY C C 13 177.511 0.5 . 1 . . . . 92 GLY C . 6801 1 1006 . 1 1 92 92 GLY CA C 13 45.433 0.5 . 1 . . . . 92 GLY CA . 6801 1 1007 . 1 1 92 92 GLY N N 15 111.257 0.5 . 1 . . . . 92 GLY N . 6801 1 1008 . 1 1 93 93 GLY H H 1 8.219 0.04 . 1 . . . . 93 GLY H . 6801 1 1009 . 1 1 93 93 GLY HA2 H 1 3.868 0.04 . 1 . . . . 93 GLY HA2 . 6801 1 1010 . 1 1 93 93 GLY HA3 H 1 3.868 0.04 . 1 . . . . 93 GLY HA3 . 6801 1 1011 . 1 1 93 93 GLY C C 13 176.611 0.5 . 1 . . . . 93 GLY C . 6801 1 1012 . 1 1 93 93 GLY CA C 13 45.694 0.5 . 1 . . . . 93 GLY CA . 6801 1 1013 . 1 1 93 93 GLY N N 15 108.522 0.5 . 1 . . . . 93 GLY N . 6801 1 1014 . 1 1 94 94 VAL H H 1 7.795 0.04 . 1 . . . . 94 VAL H . 6801 1 1015 . 1 1 94 94 VAL HA H 1 4.008 0.04 . 1 . . . . 94 VAL HA . 6801 1 1016 . 1 1 94 94 VAL HB H 1 1.919 0.04 . 1 . . . . 94 VAL HB . 6801 1 1017 . 1 1 94 94 VAL HG11 H 1 0.764 0.04 . 2 . . . . 94 VAL HG1 . 6801 1 1018 . 1 1 94 94 VAL HG12 H 1 0.764 0.04 . 2 . . . . 94 VAL HG1 . 6801 1 1019 . 1 1 94 94 VAL HG13 H 1 0.764 0.04 . 2 . . . . 94 VAL HG1 . 6801 1 1020 . 1 1 94 94 VAL HG21 H 1 0.49 0.04 . 2 . . . . 94 VAL HG2 . 6801 1 1021 . 1 1 94 94 VAL HG22 H 1 0.49 0.04 . 2 . . . . 94 VAL HG2 . 6801 1 1022 . 1 1 94 94 VAL HG23 H 1 0.49 0.04 . 2 . . . . 94 VAL HG2 . 6801 1 1023 . 1 1 94 94 VAL C C 13 177.851 0.5 . 1 . . . . 94 VAL C . 6801 1 1024 . 1 1 94 94 VAL CA C 13 62.491 0.5 . 1 . . . . 94 VAL CA . 6801 1 1025 . 1 1 94 94 VAL CB C 13 33.116 0.5 . 1 . . . . 94 VAL CB . 6801 1 1026 . 1 1 94 94 VAL CG1 C 13 21.387 0.5 . 1 . . . . 94 VAL CG1 . 6801 1 1027 . 1 1 94 94 VAL CG2 C 13 21.387 0.5 . 1 . . . . 94 VAL CG2 . 6801 1 1028 . 1 1 94 94 VAL N N 15 118.914 0.5 . 1 . . . . 94 VAL N . 6801 1 1029 . 1 1 95 95 TYR H H 1 7.7 0.04 . 1 . . . . 95 TYR H . 6801 1 1030 . 1 1 95 95 TYR HA H 1 4.352 0.04 . 1 . . . . 95 TYR HA . 6801 1 1031 . 1 1 95 95 TYR HB2 H 1 3.014 0.04 . 2 . . . . 95 TYR HB2 . 6801 1 1032 . 1 1 95 95 TYR HB3 H 1 2.778 0.04 . 2 . . . . 95 TYR HB3 . 6801 1 1033 . 1 1 95 95 TYR HD1 H 1 7.122 0.04 . 3 . . . . 95 TYR HD1 . 6801 1 1034 . 1 1 95 95 TYR HD2 H 1 7.047 0.04 . 3 . . . . 95 TYR HD2 . 6801 1 1035 . 1 1 95 95 TYR HE1 H 1 6.842 0.04 . 3 . . . . 95 TYR HE1 . 6801 1 1036 . 1 1 95 95 TYR HE2 H 1 6.756 0.04 . 3 . . . . 95 TYR HE2 . 6801 1 1037 . 1 1 95 95 TYR CA C 13 59.558 0.5 . 1 . . . . 95 TYR CA . 6801 1 1038 . 1 1 95 95 TYR CB C 13 40.154 0.5 . 1 . . . . 95 TYR CB . 6801 1 1039 . 1 1 95 95 TYR N N 15 128.08 0.5 . 1 . . . . 95 TYR N . 6801 1 stop_ save_