data_6043 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6043 _Entry.Title ; 1H, 13C and 15N resonance assignment of Cu(I)-Pseudoazurin from Alcaligenes faecalis S-6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-12 _Entry.Accession_date 2003-12-12 _Entry.Last_release_date 2004-07-29 _Entry.Original_release_date 2004-07-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Antonietta Impagliazzo . . . 6043 2 Marcellus Ubbink . . . 6043 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6043 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 124 6043 '1H chemical shifts' 806 6043 '13C chemical shifts' 497 6043 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-07-29 2003-12-12 original author . 6043 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6043 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15243189 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N resonance assignment of Cu(I)-Pseudoazurin from Alcaligenes faecalis S-6 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 541 _Citation.Page_last 542 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Antonietta Impagliazzo . . . 6043 1 2 Marcellus Ubbink . . . 6043 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Pseudoazurin 6043 1 Copper 6043 1 Alcaligenes 6043 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PAZ _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PAZ _Assembly.Entry_ID 6043 _Assembly.ID 1 _Assembly.Name Pseudoazurin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6043 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pseudoazurin 1 $PAZ . . . native . . . . . 6043 1 2 'COPPER (I) ION' 2 $CU1 . . . native . . . . . 6043 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 HIS 83 83 ND1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6043 1 2 coordination single . 1 . 1 HIS 42 42 ND1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6043 1 3 coordination single . 1 . 1 MET 88 88 SD . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6043 1 4 coordination single . 1 . 1 CYS 80 80 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6043 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3PAZ . . . . . ; PDB refers to a crystal structure while in this deposition the protein is in solution. ; 6043 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Pseudoazurin system 6043 1 PAZ abbreviation 6043 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron donor to nitrite reductase' 6043 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAZ _Entity.Sf_category entity _Entity.Sf_framecode PAZ _Entity.Entry_ID 6043 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pseudoazurin _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 ; ASENIEVHMLNKGAEGAMVF EPAYIKANPGDTVTFIPVDK GHNVESIKDMIPEGAEKFKS KINENYVLTVTQPGAYLVKC TPHYAMGMIALIAVGDSPAN LDQIVSAKKPKIVQERLEKV IASAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13524.69 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Apo protein mass' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P04377 . 'Pseudoazurin precursor (Cupredoxin) (Blue copper protein)' . . . . . 99.20 146 99.19 100.00 4.89e-66 . . . . 6043 1 . . REF YP_001371437 . 'pseudoazurin [Ochrobactrum anthropi ATCC 49188]' . . . . . 99.20 146 99.19 100.00 4.89e-66 . . . . 6043 1 . . PRF 1204196A . 'protein,blue Cu' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . GenBank ABS15608 . 'pseudoazurin [Ochrobactrum anthropi ATCC 49188]' . . . . . 99.20 146 99.19 100.00 4.89e-66 . . . . 6043 1 . . GenBank AAA21955 . 'blue copper protein precursor' . . . . . 99.20 146 99.19 100.00 4.89e-66 . . . . 6043 1 . . PDB 8PAZ . 'Oxidized Native Pseudoazurin From A. Faecalis' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . PDB 7PAZ . 'Reduced Mutant P80i Pseudoazurin From A. Faecalis' . . . . . 98.40 123 99.19 99.19 2.94e-64 . . . . 6043 1 . . PDB 6PAZ . 'Oxidized Mutant P80i Pseudoazurin From A. Faecalis' . . . . . 98.40 123 99.19 99.19 2.94e-64 . . . . 6043 1 . . PDB 5PAZ . 'Reduced Mutant P80a Pseudoazurin From A. Faecalis' . . . . . 98.40 123 99.19 99.19 1.70e-64 . . . . 6043 1 . . PDB 4PAZ . 'Oxidized Mutant P80a Pseudoazurin From A. Faecalis' . . . . . 98.40 123 99.19 99.19 1.70e-64 . . . . 6043 1 . . PDB 3PAZ . 'Reduced Native Pseudoazurin From A. Faecalis' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . PDB 2P80 . 'Solution Structure Of The Complex Between Nitrite Reductase And Pseudoazurin From A. Faecalis' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . PDB 1PZC . 'Apo-Pseudoazurin (Metal Free Protein)' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . PDB 1PZB . 'The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . PDB 1PZA . 'The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 . . PDB 1PY0 . 'Crystal Structure Of E51cE54C PSAZ FROM A.FAECALIS WITH Clanp Probe' . . . . . 100.00 125 98.40 98.40 1.48e-64 . . . . 6043 1 . . PDB 1PAZ . 'Refinement Of The Structure Of Pseudoazurin From Alcaligenes Faecalis S-6 At 1.55 Angstroms Resolution' . . . . . 98.40 123 100.00 100.00 2.31e-65 . . . . 6043 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Pseudoazurin common 6043 1 PAZ abbreviation 6043 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 -1 ALA . 6043 1 2 0 SER . 6043 1 3 1 GLU . 6043 1 4 2 ASN . 6043 1 5 3 ILE . 6043 1 6 4 GLU . 6043 1 7 5 VAL . 6043 1 8 6 HIS . 6043 1 9 7 MET . 6043 1 10 8 LEU . 6043 1 11 9 ASN . 6043 1 12 10 LYS . 6043 1 13 11 GLY . 6043 1 14 12 ALA . 6043 1 15 13 GLU . 6043 1 16 14 GLY . 6043 1 17 15 ALA . 6043 1 18 16 MET . 6043 1 19 17 VAL . 6043 1 20 18 PHE . 6043 1 21 19 GLU . 6043 1 22 20 PRO . 6043 1 23 21 ALA . 6043 1 24 22 TYR . 6043 1 25 23 ILE . 6043 1 26 24 LYS . 6043 1 27 25 ALA . 6043 1 28 26 ASN . 6043 1 29 27 PRO . 6043 1 30 28 GLY . 6043 1 31 29 ASP . 6043 1 32 30 THR . 6043 1 33 31 VAL . 6043 1 34 32 THR . 6043 1 35 33 PHE . 6043 1 36 34 ILE . 6043 1 37 35 PRO . 6043 1 38 36 VAL . 6043 1 39 37 ASP . 6043 1 40 38 LYS . 6043 1 41 39 GLY . 6043 1 42 40 HIS . 6043 1 43 41 ASN . 6043 1 44 42 VAL . 6043 1 45 43 GLU . 6043 1 46 44 SER . 6043 1 47 45 ILE . 6043 1 48 46 LYS . 6043 1 49 47 ASP . 6043 1 50 48 MET . 6043 1 51 49 ILE . 6043 1 52 50 PRO . 6043 1 53 51 GLU . 6043 1 54 52 GLY . 6043 1 55 53 ALA . 6043 1 56 54 GLU . 6043 1 57 55 LYS . 6043 1 58 56 PHE . 6043 1 59 57 LYS . 6043 1 60 58 SER . 6043 1 61 59 LYS . 6043 1 62 60 ILE . 6043 1 63 61 ASN . 6043 1 64 62 GLU . 6043 1 65 63 ASN . 6043 1 66 64 TYR . 6043 1 67 65 VAL . 6043 1 68 66 LEU . 6043 1 69 67 THR . 6043 1 70 68 VAL . 6043 1 71 69 THR . 6043 1 72 70 GLN . 6043 1 73 71 PRO . 6043 1 74 72 GLY . 6043 1 75 73 ALA . 6043 1 76 74 TYR . 6043 1 77 75 LEU . 6043 1 78 76 VAL . 6043 1 79 77 LYS . 6043 1 80 78 CYS . 6043 1 81 79 THR . 6043 1 82 80 PRO . 6043 1 83 81 HIS . 6043 1 84 82 TYR . 6043 1 85 83 ALA . 6043 1 86 84 MET . 6043 1 87 85 GLY . 6043 1 88 86 MET . 6043 1 89 87 ILE . 6043 1 90 88 ALA . 6043 1 91 89 LEU . 6043 1 92 90 ILE . 6043 1 93 91 ALA . 6043 1 94 92 VAL . 6043 1 95 93 GLY . 6043 1 96 94 ASP . 6043 1 97 95 SER . 6043 1 98 96 PRO . 6043 1 99 97 ALA . 6043 1 100 98 ASN . 6043 1 101 99 LEU . 6043 1 102 100 ASP . 6043 1 103 101 GLN . 6043 1 104 102 ILE . 6043 1 105 103 VAL . 6043 1 106 104 SER . 6043 1 107 105 ALA . 6043 1 108 106 LYS . 6043 1 109 107 LYS . 6043 1 110 108 PRO . 6043 1 111 109 LYS . 6043 1 112 110 ILE . 6043 1 113 111 VAL . 6043 1 114 112 GLN . 6043 1 115 113 GLU . 6043 1 116 114 ARG . 6043 1 117 115 LEU . 6043 1 118 116 GLU . 6043 1 119 117 LYS . 6043 1 120 118 VAL . 6043 1 121 119 ILE . 6043 1 122 120 ALA . 6043 1 123 121 SER . 6043 1 124 122 ALA . 6043 1 125 123 LYS . 6043 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 6043 1 . SER 2 2 6043 1 . GLU 3 3 6043 1 . ASN 4 4 6043 1 . ILE 5 5 6043 1 . GLU 6 6 6043 1 . VAL 7 7 6043 1 . HIS 8 8 6043 1 . MET 9 9 6043 1 . LEU 10 10 6043 1 . ASN 11 11 6043 1 . LYS 12 12 6043 1 . GLY 13 13 6043 1 . ALA 14 14 6043 1 . GLU 15 15 6043 1 . GLY 16 16 6043 1 . ALA 17 17 6043 1 . MET 18 18 6043 1 . VAL 19 19 6043 1 . PHE 20 20 6043 1 . GLU 21 21 6043 1 . PRO 22 22 6043 1 . ALA 23 23 6043 1 . TYR 24 24 6043 1 . ILE 25 25 6043 1 . LYS 26 26 6043 1 . ALA 27 27 6043 1 . ASN 28 28 6043 1 . PRO 29 29 6043 1 . GLY 30 30 6043 1 . ASP 31 31 6043 1 . THR 32 32 6043 1 . VAL 33 33 6043 1 . THR 34 34 6043 1 . PHE 35 35 6043 1 . ILE 36 36 6043 1 . PRO 37 37 6043 1 . VAL 38 38 6043 1 . ASP 39 39 6043 1 . LYS 40 40 6043 1 . GLY 41 41 6043 1 . HIS 42 42 6043 1 . ASN 43 43 6043 1 . VAL 44 44 6043 1 . GLU 45 45 6043 1 . SER 46 46 6043 1 . ILE 47 47 6043 1 . LYS 48 48 6043 1 . ASP 49 49 6043 1 . MET 50 50 6043 1 . ILE 51 51 6043 1 . PRO 52 52 6043 1 . GLU 53 53 6043 1 . GLY 54 54 6043 1 . ALA 55 55 6043 1 . GLU 56 56 6043 1 . LYS 57 57 6043 1 . PHE 58 58 6043 1 . LYS 59 59 6043 1 . SER 60 60 6043 1 . LYS 61 61 6043 1 . ILE 62 62 6043 1 . ASN 63 63 6043 1 . GLU 64 64 6043 1 . ASN 65 65 6043 1 . TYR 66 66 6043 1 . VAL 67 67 6043 1 . LEU 68 68 6043 1 . THR 69 69 6043 1 . VAL 70 70 6043 1 . THR 71 71 6043 1 . GLN 72 72 6043 1 . PRO 73 73 6043 1 . GLY 74 74 6043 1 . ALA 75 75 6043 1 . TYR 76 76 6043 1 . LEU 77 77 6043 1 . VAL 78 78 6043 1 . LYS 79 79 6043 1 . CYS 80 80 6043 1 . THR 81 81 6043 1 . PRO 82 82 6043 1 . HIS 83 83 6043 1 . TYR 84 84 6043 1 . ALA 85 85 6043 1 . MET 86 86 6043 1 . GLY 87 87 6043 1 . MET 88 88 6043 1 . ILE 89 89 6043 1 . ALA 90 90 6043 1 . LEU 91 91 6043 1 . ILE 92 92 6043 1 . ALA 93 93 6043 1 . VAL 94 94 6043 1 . GLY 95 95 6043 1 . ASP 96 96 6043 1 . SER 97 97 6043 1 . PRO 98 98 6043 1 . ALA 99 99 6043 1 . ASN 100 100 6043 1 . LEU 101 101 6043 1 . ASP 102 102 6043 1 . GLN 103 103 6043 1 . ILE 104 104 6043 1 . VAL 105 105 6043 1 . SER 106 106 6043 1 . ALA 107 107 6043 1 . LYS 108 108 6043 1 . LYS 109 109 6043 1 . PRO 110 110 6043 1 . LYS 111 111 6043 1 . ILE 112 112 6043 1 . VAL 113 113 6043 1 . GLN 114 114 6043 1 . GLU 115 115 6043 1 . ARG 116 116 6043 1 . LEU 117 117 6043 1 . GLU 118 118 6043 1 . LYS 119 119 6043 1 . VAL 120 120 6043 1 . ILE 121 121 6043 1 . ALA 122 122 6043 1 . SER 123 123 6043 1 . ALA 124 124 6043 1 . LYS 125 125 6043 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 6043 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CU1 . 6043 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6043 _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 $PAZ . 511 organism . 'Alcaligenes faecalis' 'Alcaligenes faecalis' . . Bacteria . Alcaligenes faecalis S-6 . . . . . . . . . . . . . . . . . . . . 6043 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 6043 _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 $PAZ . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6043 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 6043 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 15:40:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 6043 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 6043 CU1 [Cu+] SMILES CACTVS 3.341 6043 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6043 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 6043 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 6043 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 6043 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 6043 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6043 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6043 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6043 _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 Pseudoazurin '[U-95% 13C; U-98% 15N]' . . 1 $PAZ . . 2.0 . . mM . . . . 6043 1 2 'K-Phosphate buffer' . . . . . . . 20 . . mM . . . . 6043 1 3 ascorbate . . . . . . . 2 . . mM . . . . 6043 1 4 D2O . . . . . . . 10 . . % . . . . 6043 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6043 _Sample.ID 2 _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 Pseudoazurin '[U-98% 15N]' . . 1 $PAZ . . 3.0 . . mM . . . . 6043 2 2 'K-Phosphate buffer' . . . . . . . 20 . . mM . . . . 6043 2 3 ascorbate . . . . . . . 2 . . mM . . . . 6043 2 4 D2O . . . . . . . 10 . . % . . . . 6043 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6043 _Sample.ID 3 _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 Pseudoazurin '[U-98% 15N]' . . 1 $PAZ . . 2.0 . . mM . . . . 6043 3 2 'K-Phosphate buffer' . . . . . . . 20 . . mM . . . . 6043 3 3 ascorbate . . . . . . . 2 . . mM . . . . 6043 3 4 D2O . . . . . . . 100 . . % . . . . 6043 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6043 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The sample was equilibrated for 20 minutes under these conditions before the spectra were collected. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 na 6043 1 temperature 312 1 K 6043 1 stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 6043 _Software.ID 1 _Software.Name ANSIG _Software.Version 'for windows 1.0' _Software.Details ; Kraulis,P.J. (1989) Ansig - A Program for the Assignment of Protein H-1 2D-Nmr Spectra by Interactive Computer-Graphics Journal of Magnetic Resonance 84, 627-633. Helgstrand,M., Kraulis,P., Allard,P. & Hard,T. (2000) Ansig for Windows: An interactive computer program for semiautomatic assignment of protein NMR spectra Journal of Biomolecular Nmr 18, 329-336. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6043 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 6043 _Software.ID 2 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6043 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6043 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6043 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 6043 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6043 _Experiment_list.ID 1 _Experiment_list.Details ; Backbone: 15N-HSQC, HNCA, HNCACB, HNCO and HNCACO spectra. Side-chain carbon and proton resonances were assigned using 2D 15N-HSQC-TOCSY, 2D 15N-HSQC-NOESY, 13C-HSQC, H(CCO)NH, and HCCH-TOCSY spectra. Resonances of aromatic side-chains were assigned using 13C-HSQC, HCCH and 13C-HSQC-NOESY spectra optimized for detection in the aromatic region of 13C spectrum. ; 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 15N-HSQC . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 2 HNCA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 3 HNCACB . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 4 HNCO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 5 HNCACO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 6 '2D 15N-HSQC-TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 7 '2D 15N-HSQC-NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 8 13C-HSQC . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 9 H(CCO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 11 13C-HSQC . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 12 HCCH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 13 13C-HSQC-NOESY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6043 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6043 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm -0.015 internal . 1.000000000 internal . . 1 $entry_citation . . 1 $entry_citation 6043 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6043 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6043 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6043 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 15N-HSQC 1 $sample_1 . 6043 1 2 HNCA 1 $sample_1 . 6043 1 3 HNCACB 1 $sample_1 . 6043 1 4 HNCO 1 $sample_1 . 6043 1 5 HNCACO 1 $sample_1 . 6043 1 6 '2D 15N-HSQC-TOCSY' 1 $sample_1 . 6043 1 7 '2D 15N-HSQC-NOESY' 1 $sample_1 . 6043 1 8 13C-HSQC 1 $sample_1 . 6043 1 9 H(CCO)NH 1 $sample_1 . 6043 1 10 HCCH-TOCSY 1 $sample_1 . 6043 1 11 13C-HSQC 1 $sample_1 . 6043 1 12 HCCH 1 $sample_1 . 6043 1 13 13C-HSQC-NOESY 1 $sample_1 . 6043 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER N N 15 111.273 0.05 . 1 . . . . 0 . . . 6043 1 2 . 1 1 2 2 SER H H 1 7.65873 0.005 . 1 . . . . 0 . . . 6043 1 3 . 1 1 2 2 SER CA C 13 58.777 0.07 . 1 . . . . 0 . . . 6043 1 4 . 1 1 2 2 SER HA H 1 4.40673 0.005 . 1 . . . . 0 . . . 6043 1 5 . 1 1 2 2 SER C C 13 173.737 0.07 . 1 . . . . 0 . . . 6043 1 6 . 1 1 2 2 SER CB C 13 63.817 0.07 . 1 . . . . 0 . . . 6043 1 7 . 1 1 2 2 SER HB2 H 1 3.83773 0.005 . 1 . . . . 0 . . . 6043 1 8 . 1 1 2 2 SER HB3 H 1 3.83773 0.005 . 1 . . . . 0 . . . 6043 1 9 . 1 1 3 3 GLU N N 15 125.273 0.05 . 1 . . . . 1 . . . 6043 1 10 . 1 1 3 3 GLU H H 1 8.71573 0.005 . 1 . . . . 1 . . . 6043 1 11 . 1 1 3 3 GLU CA C 13 55.207 0.07 . 1 . . . . 1 . . . 6043 1 12 . 1 1 3 3 GLU HA H 1 4.49673 0.005 . 1 . . . . 1 . . . 6043 1 13 . 1 1 3 3 GLU C C 13 174.097 0.07 . 1 . . . . 1 . . . 6043 1 14 . 1 1 3 3 GLU CB C 13 32.267 0.07 . 1 . . . . 1 . . . 6043 1 15 . 1 1 3 3 GLU HB2 H 1 1.74473 0.005 . 1 . . . . 1 . . . 6043 1 16 . 1 1 3 3 GLU CG C 13 36.265 0.07 . 1 . . . . 1 . . . 6043 1 17 . 1 1 3 3 GLU HG2 H 1 2.27573 0.005 . 1 . . . . 1 . . . 6043 1 18 . 1 1 3 3 GLU HG3 H 1 2.22073 0.005 . 1 . . . . 1 . . . 6043 1 19 . 1 1 4 4 ASN N N 15 117.573 0.05 . 1 . . . . 2 . . . 6043 1 20 . 1 1 4 4 ASN H H 1 8.24773 0.005 . 1 . . . . 2 . . . 6043 1 21 . 1 1 4 4 ASN CA C 13 51.737 0.07 . 1 . . . . 2 . . . 6043 1 22 . 1 1 4 4 ASN HA H 1 5.53673 0.005 . 1 . . . . 2 . . . 6043 1 23 . 1 1 4 4 ASN C C 13 174.177 0.07 . 1 . . . . 2 . . . 6043 1 24 . 1 1 4 4 ASN CB C 13 41.127 0.07 . 1 . . . . 2 . . . 6043 1 25 . 1 1 4 4 ASN HB2 H 1 2.58173 0.005 . 1 . . . . 2 . . . 6043 1 26 . 1 1 4 4 ASN HB3 H 1 2.38173 0.005 . 1 . . . . 2 . . . 6043 1 27 . 1 1 4 4 ASN ND2 N 15 113.027 0.05 . 1 . . . . 2 . . . 6043 1 28 . 1 1 4 4 ASN HD21 H 1 7.66273 0.005 . 1 . . . . 2 . . . 6043 1 29 . 1 1 4 4 ASN HD22 H 1 6.34473 0.005 . 1 . . . . 2 . . . 6043 1 30 . 1 1 5 5 ILE N N 15 128.423 0.05 . 1 . . . . 3 . . . 6043 1 31 . 1 1 5 5 ILE H H 1 8.79473 0.005 . 1 . . . . 3 . . . 6043 1 32 . 1 1 5 5 ILE CA C 13 61.037 0.07 . 1 . . . . 3 . . . 6043 1 33 . 1 1 5 5 ILE HA H 1 4.11773 0.005 . 1 . . . . 3 . . . 6043 1 34 . 1 1 5 5 ILE C C 13 174.197 0.07 . 1 . . . . 3 . . . 6043 1 35 . 1 1 5 5 ILE CB C 13 40.397 0.07 . 1 . . . . 3 . . . 6043 1 36 . 1 1 5 5 ILE HB H 1 1.59973 0.005 . 1 . . . . 3 . . . 6043 1 37 . 1 1 5 5 ILE CG1 C 13 28.687 0.07 . 1 . . . . 3 . . . 6043 1 38 . 1 1 5 5 ILE HG12 H 1 1.38073 0.005 . 1 . . . . 3 . . . 6043 1 39 . 1 1 5 5 ILE HG13 H 1 1.12073 0.005 . 1 . . . . 3 . . . 6043 1 40 . 1 1 5 5 ILE CG2 C 13 18.717 0.07 . 1 . . . . 3 . . . 6043 1 41 . 1 1 5 5 ILE HG21 H 1 0.73373 0.005 . 1 . . . . 3 . . . 6043 1 42 . 1 1 5 5 ILE HG22 H 1 0.73373 0.005 . 1 . . . . 3 . . . 6043 1 43 . 1 1 5 5 ILE HG23 H 1 0.73373 0.005 . 1 . . . . 3 . . . 6043 1 44 . 1 1 5 5 ILE CD1 C 13 14.563 0.07 . 1 . . . . 3 . . . 6043 1 45 . 1 1 5 5 ILE HD11 H 1 0.79973 0.005 . 1 . . . . 3 . . . 6043 1 46 . 1 1 5 5 ILE HD12 H 1 0.79973 0.005 . 1 . . . . 3 . . . 6043 1 47 . 1 1 5 5 ILE HD13 H 1 0.79973 0.005 . 1 . . . . 3 . . . 6043 1 48 . 1 1 6 6 GLU N N 15 126.503 0.05 . 1 . . . . 4 . . . 6043 1 49 . 1 1 6 6 GLU H H 1 8.30573 0.005 . 1 . . . . 4 . . . 6043 1 50 . 1 1 6 6 GLU CA C 13 55.947 0.07 . 1 . . . . 4 . . . 6043 1 51 . 1 1 6 6 GLU HA H 1 4.67473 0.005 . 1 . . . . 4 . . . 6043 1 52 . 1 1 6 6 GLU C C 13 175.027 0.07 . 1 . . . . 4 . . . 6043 1 53 . 1 1 6 6 GLU CB C 13 31.627 0.07 . 1 . . . . 4 . . . 6043 1 54 . 1 1 6 6 GLU HB2 H 1 1.88773 0.005 . 1 . . . . 4 . . . 6043 1 55 . 1 1 6 6 GLU HB3 H 1 1.70673 0.005 . 1 . . . . 4 . . . 6043 1 56 . 1 1 6 6 GLU CG C 13 37.423 0.07 . 1 . . . . 4 . . . 6043 1 57 . 1 1 6 6 GLU HG2 H 1 2.18473 0.005 . 1 . . . . 4 . . . 6043 1 58 . 1 1 6 6 GLU HG3 H 1 1.89173 0.005 . 1 . . . . 4 . . . 6043 1 59 . 1 1 7 7 VAL N N 15 125.883 0.05 . 1 . . . . 5 . . . 6043 1 60 . 1 1 7 7 VAL H H 1 9.08173 0.005 . 1 . . . . 5 . . . 6043 1 61 . 1 1 7 7 VAL CA C 13 60.917 0.07 . 1 . . . . 5 . . . 6043 1 62 . 1 1 7 7 VAL HA H 1 4.32073 0.005 . 1 . . . . 5 . . . 6043 1 63 . 1 1 7 7 VAL C C 13 174.507 0.07 . 1 . . . . 5 . . . 6043 1 64 . 1 1 7 7 VAL CB C 13 34.607 0.07 . 1 . . . . 5 . . . 6043 1 65 . 1 1 7 7 VAL HB H 1 1.35973 0.005 . 1 . . . . 5 . . . 6043 1 66 . 1 1 7 7 VAL CG1 C 13 22.361 0.07 . 1 . . . . 5 . . . 6043 1 67 . 1 1 7 7 VAL HG11 H 1 1.07173 0.005 . 1 . . . . 5 . . . 6043 1 68 . 1 1 7 7 VAL HG12 H 1 1.07173 0.005 . 1 . . . . 5 . . . 6043 1 69 . 1 1 7 7 VAL HG13 H 1 1.07173 0.005 . 1 . . . . 5 . . . 6043 1 70 . 1 1 7 7 VAL CG2 C 13 21.584 0.07 . 1 . . . . 5 . . . 6043 1 71 . 1 1 7 7 VAL HG21 H 1 0.31173 0.005 . 1 . . . . 5 . . . 6043 1 72 . 1 1 7 7 VAL HG22 H 1 0.31173 0.005 . 1 . . . . 5 . . . 6043 1 73 . 1 1 7 7 VAL HG23 H 1 0.31173 0.005 . 1 . . . . 5 . . . 6043 1 74 . 1 1 8 8 HIS N N 15 124.193 0.05 . 1 . . . . 6 . . . 6043 1 75 . 1 1 8 8 HIS H H 1 8.96573 0.005 . 1 . . . . 6 . . . 6043 1 76 . 1 1 8 8 HIS CA C 13 53.317 0.07 . 1 . . . . 6 . . . 6043 1 77 . 1 1 8 8 HIS HA H 1 5.65373 0.005 . 1 . . . . 6 . . . 6043 1 78 . 1 1 8 8 HIS C C 13 174.497 0.07 . 1 . . . . 6 . . . 6043 1 79 . 1 1 8 8 HIS CB C 13 32.047 0.07 . 1 . . . . 6 . . . 6043 1 80 . 1 1 8 8 HIS HB2 H 1 3.24873 0.005 . 1 . . . . 6 . . . 6043 1 81 . 1 1 8 8 HIS HB3 H 1 2.92973 0.005 . 1 . . . . 6 . . . 6043 1 82 . 1 1 8 8 HIS HD2 H 1 6.78873 0.005 . 1 . . . . 6 . . . 6043 1 83 . 1 1 8 8 HIS CE1 C 13 135.397 0.07 . 1 . . . . 6 . . . 6043 1 84 . 1 1 8 8 HIS HE1 H 1 8.31273 0.005 . 1 . . . . 6 . . . 6043 1 85 . 1 1 9 9 MET N N 15 120.643 0.05 . 1 . . . . 7 . . . 6043 1 86 . 1 1 9 9 MET H H 1 8.32673 0.005 . 1 . . . . 7 . . . 6043 1 87 . 1 1 9 9 MET CA C 13 57.067 0.07 . 1 . . . . 7 . . . 6043 1 88 . 1 1 9 9 MET HA H 1 4.40173 0.005 . 1 . . . . 7 . . . 6043 1 89 . 1 1 9 9 MET C C 13 174.117 0.07 . 1 . . . . 7 . . . 6043 1 90 . 1 1 9 9 MET CB C 13 35.017 0.07 . 1 . . . . 7 . . . 6043 1 91 . 1 1 9 9 MET HB2 H 1 1.87573 0.005 . 1 . . . . 7 . . . 6043 1 92 . 1 1 9 9 MET HB3 H 1 1.32173 0.005 . 1 . . . . 7 . . . 6043 1 93 . 1 1 9 9 MET CG C 13 33.824 0.07 . 1 . . . . 7 . . . 6043 1 94 . 1 1 9 9 MET HG2 H 1 2.03773 0.005 . 1 . . . . 7 . . . 6043 1 95 . 1 1 9 9 MET HG3 H 1 2.03773 0.005 . 1 . . . . 7 . . . 6043 1 96 . 1 1 10 10 LEU N N 15 121.333 0.05 . 1 . . . . 8 . . . 6043 1 97 . 1 1 10 10 LEU H H 1 8.11973 0.005 . 1 . . . . 8 . . . 6043 1 98 . 1 1 10 10 LEU CA C 13 53.257 0.07 . 1 . . . . 8 . . . 6043 1 99 . 1 1 10 10 LEU HA H 1 4.77973 0.005 . 1 . . . . 8 . . . 6043 1 100 . 1 1 10 10 LEU C C 13 175.567 0.07 . 1 . . . . 8 . . . 6043 1 101 . 1 1 10 10 LEU CB C 13 46.957 0.07 . 1 . . . . 8 . . . 6043 1 102 . 1 1 10 10 LEU HB2 H 1 1.39873 0.005 . 1 . . . . 8 . . . 6043 1 103 . 1 1 10 10 LEU CG C 13 26.685 0.07 . 1 . . . . 8 . . . 6043 1 104 . 1 1 10 10 LEU HG H 1 0.85173 0.005 . 1 . . . . 8 . . . 6043 1 105 . 1 1 10 10 LEU CD1 C 13 24.141 0.07 . 1 . . . . 8 . . . 6043 1 106 . 1 1 10 10 LEU HD11 H 1 1.29373 0.005 . 1 . . . . 8 . . . 6043 1 107 . 1 1 10 10 LEU HD12 H 1 1.29373 0.005 . 1 . . . . 8 . . . 6043 1 108 . 1 1 10 10 LEU HD13 H 1 1.29373 0.005 . 1 . . . . 8 . . . 6043 1 109 . 1 1 10 10 LEU CD2 C 13 24.472 0.07 . 1 . . . . 8 . . . 6043 1 110 . 1 1 10 10 LEU HD21 H 1 0.89973 0.005 . 1 . . . . 8 . . . 6043 1 111 . 1 1 10 10 LEU HD22 H 1 0.89973 0.005 . 1 . . . . 8 . . . 6043 1 112 . 1 1 10 10 LEU HD23 H 1 0.89973 0.005 . 1 . . . . 8 . . . 6043 1 113 . 1 1 11 11 ASN N N 15 119.193 0.05 . 1 . . . . 9 . . . 6043 1 114 . 1 1 11 11 ASN H H 1 10.42873 0.005 . 1 . . . . 9 . . . 6043 1 115 . 1 1 11 11 ASN CA C 13 54.277 0.07 . 1 . . . . 9 . . . 6043 1 116 . 1 1 11 11 ASN HA H 1 4.92673 0.005 . 1 . . . . 9 . . . 6043 1 117 . 1 1 11 11 ASN C C 13 178.477 0.07 . 1 . . . . 9 . . . 6043 1 118 . 1 1 11 11 ASN CB C 13 36.867 0.07 . 1 . . . . 9 . . . 6043 1 119 . 1 1 11 11 ASN HB2 H 1 2.76473 0.005 . 1 . . . . 9 . . . 6043 1 120 . 1 1 11 11 ASN HB3 H 1 2.76473 0.005 . 1 . . . . 9 . . . 6043 1 121 . 1 1 11 11 ASN ND2 N 15 110.401 0.05 . 1 . . . . 9 . . . 6043 1 122 . 1 1 11 11 ASN HD21 H 1 7.46773 0.005 . 1 . . . . 9 . . . 6043 1 123 . 1 1 11 11 ASN HD22 H 1 7.41073 0.005 . 1 . . . . 9 . . . 6043 1 124 . 1 1 12 12 LYS N N 15 121.083 0.05 . 1 . . . . 10 . . . 6043 1 125 . 1 1 12 12 LYS H H 1 8.11073 0.005 . 1 . . . . 10 . . . 6043 1 126 . 1 1 12 12 LYS CA C 13 56.187 0.07 . 1 . . . . 10 . . . 6043 1 127 . 1 1 12 12 LYS HA H 1 4.72673 0.005 . 1 . . . . 10 . . . 6043 1 128 . 1 1 12 12 LYS C C 13 173.877 0.07 . 1 . . . . 10 . . . 6043 1 129 . 1 1 12 12 LYS CB C 13 34.767 0.07 . 1 . . . . 10 . . . 6043 1 130 . 1 1 12 12 LYS HB2 H 1 1.76873 0.005 . 1 . . . . 10 . . . 6043 1 131 . 1 1 12 12 LYS HB3 H 1 1.66173 0.005 . 1 . . . . 10 . . . 6043 1 132 . 1 1 12 12 LYS CG C 13 24.574 0.07 . 1 . . . . 10 . . . 6043 1 133 . 1 1 12 12 LYS HG2 H 1 1.29273 0.005 . 1 . . . . 10 . . . 6043 1 134 . 1 1 12 12 LYS HG3 H 1 1.04773 0.005 . 1 . . . . 10 . . . 6043 1 135 . 1 1 12 12 LYS CD C 13 29.976 0.07 . 1 . . . . 10 . . . 6043 1 136 . 1 1 12 12 LYS HD2 H 1 1.49073 0.005 . 1 . . . . 10 . . . 6043 1 137 . 1 1 12 12 LYS CE C 13 42.103 0.07 . 1 . . . . 10 . . . 6043 1 138 . 1 1 12 12 LYS HE2 H 1 2.88673 0.005 . 1 . . . . 10 . . . 6043 1 139 . 1 1 12 12 LYS HE3 H 1 2.88673 0.005 . 1 . . . . 10 . . . 6043 1 140 . 1 1 13 13 GLY N N 15 111.603 0.05 . 1 . . . . 11 . . . 6043 1 141 . 1 1 13 13 GLY H H 1 8.47473 0.005 . 1 . . . . 11 . . . 6043 1 142 . 1 1 13 13 GLY CA C 13 44.137 0.07 . 1 . . . . 11 . . . 6043 1 143 . 1 1 13 13 GLY HA2 H 1 3.81773 0.005 . 1 . . . . 11 . . . 6043 1 144 . 1 1 13 13 GLY C C 13 174.307 0.07 . 1 . . . . 11 . . . 6043 1 145 . 1 1 14 14 ALA N N 15 125.713 0.05 . 1 . . . . 12 . . . 6043 1 146 . 1 1 14 14 ALA H H 1 9.05473 0.005 . 1 . . . . 12 . . . 6043 1 147 . 1 1 14 14 ALA CA C 13 55.507 0.07 . 1 . . . . 12 . . . 6043 1 148 . 1 1 14 14 ALA HA H 1 4.05673 0.005 . 1 . . . . 12 . . . 6043 1 149 . 1 1 14 14 ALA C C 13 180.437 0.07 . 1 . . . . 12 . . . 6043 1 150 . 1 1 14 14 ALA CB C 13 18.517 0.07 . 1 . . . . 12 . . . 6043 1 151 . 1 1 14 14 ALA HB1 H 1 1.47373 0.005 . 1 . . . . 12 . . . 6043 1 152 . 1 1 14 14 ALA HB2 H 1 1.47373 0.005 . 1 . . . . 12 . . . 6043 1 153 . 1 1 14 14 ALA HB3 H 1 1.47373 0.005 . 1 . . . . 12 . . . 6043 1 154 . 1 1 15 15 GLU N N 15 112.483 0.05 . 1 . . . . 13 . . . 6043 1 155 . 1 1 15 15 GLU H H 1 9.04073 0.005 . 1 . . . . 13 . . . 6043 1 156 . 1 1 15 15 GLU CA C 13 56.007 0.07 . 1 . . . . 13 . . . 6043 1 157 . 1 1 15 15 GLU HA H 1 4.37273 0.005 . 1 . . . . 13 . . . 6043 1 158 . 1 1 15 15 GLU C C 13 175.917 0.07 . 1 . . . . 13 . . . 6043 1 159 . 1 1 15 15 GLU CB C 13 29.677 0.07 . 1 . . . . 13 . . . 6043 1 160 . 1 1 15 15 GLU HB2 H 1 2.25673 0.005 . 1 . . . . 13 . . . 6043 1 161 . 1 1 15 15 GLU HB3 H 1 1.78473 0.005 . 1 . . . . 13 . . . 6043 1 162 . 1 1 15 15 GLU HG2 H 1 2.32873 0.005 . 1 . . . . 13 . . . 6043 1 163 . 1 1 15 15 GLU HG3 H 1 2.32873 0.005 . 1 . . . . 13 . . . 6043 1 164 . 1 1 16 16 GLY N N 15 106.283 0.05 . 1 . . . . 14 . . . 6043 1 165 . 1 1 16 16 GLY H H 1 7.44773 0.005 . 1 . . . . 14 . . . 6043 1 166 . 1 1 16 16 GLY CA C 13 44.417 0.07 . 1 . . . . 14 . . . 6043 1 167 . 1 1 16 16 GLY HA2 H 1 4.32173 0.005 . 1 . . . . 14 . . . 6043 1 168 . 1 1 16 16 GLY HA3 H 1 3.66373 0.005 . 1 . . . . 14 . . . 6043 1 169 . 1 1 16 16 GLY C C 13 173.967 0.07 . 1 . . . . 14 . . . 6043 1 170 . 1 1 17 17 ALA N N 15 122.443 0.05 . 1 . . . . 15 . . . 6043 1 171 . 1 1 17 17 ALA H H 1 8.14873 0.005 . 1 . . . . 15 . . . 6043 1 172 . 1 1 17 17 ALA CA C 13 51.267 0.07 . 1 . . . . 15 . . . 6043 1 173 . 1 1 17 17 ALA HA H 1 4.82973 0.005 . 1 . . . . 15 . . . 6043 1 174 . 1 1 17 17 ALA C C 13 178.207 0.07 . 1 . . . . 15 . . . 6043 1 175 . 1 1 17 17 ALA CB C 13 20.527 0.07 . 1 . . . . 15 . . . 6043 1 176 . 1 1 17 17 ALA HB1 H 1 1.38473 0.005 . 1 . . . . 15 . . . 6043 1 177 . 1 1 17 17 ALA HB2 H 1 1.38473 0.005 . 1 . . . . 15 . . . 6043 1 178 . 1 1 17 17 ALA HB3 H 1 1.38473 0.005 . 1 . . . . 15 . . . 6043 1 179 . 1 1 18 18 MET N N 15 117.183 0.05 . 1 . . . . 16 . . . 6043 1 180 . 1 1 18 18 MET H H 1 8.32473 0.005 . 1 . . . . 16 . . . 6043 1 181 . 1 1 18 18 MET CA C 13 56.307 0.07 . 1 . . . . 16 . . . 6043 1 182 . 1 1 18 18 MET HA H 1 4.06073 0.005 . 1 . . . . 16 . . . 6043 1 183 . 1 1 18 18 MET C C 13 172.727 0.07 . 1 . . . . 16 . . . 6043 1 184 . 1 1 18 18 MET CB C 13 27.20673 0.005 . 1 . . . . 16 . . . 6043 1 185 . 1 1 18 18 MET HB2 H 1 2.53973 0.005 . 1 . . . . 16 . . . 6043 1 186 . 1 1 18 18 MET HB3 H 1 1.87773 0.005 . 1 . . . . 16 . . . 6043 1 187 . 1 1 18 18 MET CG C 13 33.977 0.07 . 1 . . . . 16 . . . 6043 1 188 . 1 1 18 18 MET HG2 H 1 2.32373 0.005 . 1 . . . . 16 . . . 6043 1 189 . 1 1 18 18 MET HG3 H 1 2.32373 0.005 . 1 . . . . 16 . . . 6043 1 190 . 1 1 19 19 VAL N N 15 109.883 0.05 . 1 . . . . 17 . . . 6043 1 191 . 1 1 19 19 VAL H H 1 7.89673 0.005 . 1 . . . . 17 . . . 6043 1 192 . 1 1 19 19 VAL CA C 13 58.317 0.07 . 1 . . . . 17 . . . 6043 1 193 . 1 1 19 19 VAL HA H 1 4.97473 0.005 . 1 . . . . 17 . . . 6043 1 194 . 1 1 19 19 VAL C C 13 175.747 0.07 . 1 . . . . 17 . . . 6043 1 195 . 1 1 19 19 VAL CB C 13 35.177 0.07 . 1 . . . . 17 . . . 6043 1 196 . 1 1 19 19 VAL HB H 1 2.02073 0.005 . 1 . . . . 17 . . . 6043 1 197 . 1 1 19 19 VAL CG1 C 13 18.579 0.07 . 1 . . . . 17 . . . 6043 1 198 . 1 1 19 19 VAL HG11 H 1 0.62173 0.005 . 1 . . . . 17 . . . 6043 1 199 . 1 1 19 19 VAL HG12 H 1 0.62173 0.005 . 1 . . . . 17 . . . 6043 1 200 . 1 1 19 19 VAL HG13 H 1 0.62173 0.005 . 1 . . . . 17 . . . 6043 1 201 . 1 1 19 19 VAL CG2 C 13 21.685 0.07 . 1 . . . . 17 . . . 6043 1 202 . 1 1 19 19 VAL HG21 H 1 0.52673 0.005 . 1 . . . . 17 . . . 6043 1 203 . 1 1 19 19 VAL HG22 H 1 0.52673 0.005 . 1 . . . . 17 . . . 6043 1 204 . 1 1 19 19 VAL HG23 H 1 0.52673 0.005 . 1 . . . . 17 . . . 6043 1 205 . 1 1 20 20 PHE N N 15 119.483 0.05 . 1 . . . . 18 . . . 6043 1 206 . 1 1 20 20 PHE H H 1 8.32673 0.005 . 1 . . . . 18 . . . 6043 1 207 . 1 1 20 20 PHE CA C 13 57.347 0.07 . 1 . . . . 18 . . . 6043 1 208 . 1 1 20 20 PHE HA H 1 4.93973 0.005 . 1 . . . . 18 . . . 6043 1 209 . 1 1 20 20 PHE C C 13 175.917 0.07 . 1 . . . . 18 . . . 6043 1 210 . 1 1 20 20 PHE CB C 13 41.037 0.07 . 1 . . . . 18 . . . 6043 1 211 . 1 1 20 20 PHE HB2 H 1 2.70473 0.005 . 1 . . . . 18 . . . 6043 1 212 . 1 1 20 20 PHE HB3 H 1 2.70473 0.005 . 1 . . . . 18 . . . 6043 1 213 . 1 1 21 21 GLU N N 15 120.093 0.05 . 1 . . . . 19 . . . 6043 1 214 . 1 1 21 21 GLU H H 1 9.05073 0.005 . 1 . . . . 19 . . . 6043 1 215 . 1 1 21 21 GLU CA C 13 53.157 0.07 . 1 . . . . 19 . . . 6043 1 216 . 1 1 21 21 GLU HA H 1 4.77673 0.005 . 1 . . . . 19 . . . 6043 1 217 . 1 1 21 21 GLU C C 13 174.417 0.07 . 1 . . . . 19 . . . 6043 1 218 . 1 1 21 21 GLU CB C 13 34.317 0.07 . 1 . . . . 19 . . . 6043 1 219 . 1 1 21 21 GLU HB2 H 1 2.02873 0.005 . 1 . . . . 19 . . . 6043 1 220 . 1 1 21 21 GLU HB3 H 1 1.80673 0.005 . 1 . . . . 19 . . . 6043 1 221 . 1 1 21 21 GLU CG C 13 37.206 0.07 . 1 . . . . 19 . . . 6043 1 222 . 1 1 21 21 GLU HG2 H 1 2.16673 0.005 . 1 . . . . 19 . . . 6043 1 223 . 1 1 21 21 GLU HG3 H 1 2.16673 0.005 . 1 . . . . 19 . . . 6043 1 224 . 1 1 22 22 PRO CA C 13 63.757 0.07 . 1 . . . . 20 . . . 6043 1 225 . 1 1 22 22 PRO HA H 1 4.84273 0.005 . 1 . . . . 20 . . . 6043 1 226 . 1 1 22 22 PRO C C 13 173.237 0.07 . 1 . . . . 20 . . . 6043 1 227 . 1 1 22 22 PRO CB C 13 34.777 0.07 . 1 . . . . 20 . . . 6043 1 228 . 1 1 22 22 PRO HB2 H 1 2.53773 0.005 . 1 . . . . 20 . . . 6043 1 229 . 1 1 22 22 PRO HB3 H 1 2.15673 0.005 . 1 . . . . 20 . . . 6043 1 230 . 1 1 22 22 PRO CG C 13 24.743 0.07 . 1 . . . . 20 . . . 6043 1 231 . 1 1 22 22 PRO HG2 H 1 1.97673 0.005 . 1 . . . . 20 . . . 6043 1 232 . 1 1 22 22 PRO HG3 H 1 1.76973 0.005 . 1 . . . . 20 . . . 6043 1 233 . 1 1 22 22 PRO CD C 13 50.417 0.07 . 1 . . . . 20 . . . 6043 1 234 . 1 1 22 22 PRO HD2 H 1 3.90873 0.005 . 1 . . . . 20 . . . 6043 1 235 . 1 1 22 22 PRO HD3 H 1 3.56473 0.005 . 1 . . . . 20 . . . 6043 1 236 . 1 1 23 23 ALA N N 15 115.513 0.05 . 1 . . . . 21 . . . 6043 1 237 . 1 1 23 23 ALA H H 1 7.93373 0.005 . 1 . . . . 21 . . . 6043 1 238 . 1 1 23 23 ALA CA C 13 51.937 0.07 . 1 . . . . 21 . . . 6043 1 239 . 1 1 23 23 ALA HA H 1 4.49673 0.005 . 1 . . . . 21 . . . 6043 1 240 . 1 1 23 23 ALA C C 13 175.427 0.07 . 1 . . . . 21 . . . 6043 1 241 . 1 1 23 23 ALA CB C 13 20.327 0.07 . 1 . . . . 21 . . . 6043 1 242 . 1 1 23 23 ALA HB1 H 1 1.74273 0.005 . 1 . . . . 21 . . . 6043 1 243 . 1 1 23 23 ALA HB2 H 1 1.74273 0.005 . 1 . . . . 21 . . . 6043 1 244 . 1 1 23 23 ALA HB3 H 1 1.74273 0.005 . 1 . . . . 21 . . . 6043 1 245 . 1 1 24 24 TYR N N 15 117.333 0.05 . 1 . . . . 22 . . . 6043 1 246 . 1 1 24 24 TYR H H 1 7.34073 0.005 . 1 . . . . 22 . . . 6043 1 247 . 1 1 24 24 TYR CA C 13 56.307 0.07 . 1 . . . . 22 . . . 6043 1 248 . 1 1 24 24 TYR HA H 1 5.20973 0.005 . 1 . . . . 22 . . . 6043 1 249 . 1 1 24 24 TYR C C 13 174.547 0.07 . 1 . . . . 22 . . . 6043 1 250 . 1 1 24 24 TYR CB C 13 39.587 0.07 . 1 . . . . 22 . . . 6043 1 251 . 1 1 24 24 TYR HB2 H 1 3.01673 0.005 . 1 . . . . 22 . . . 6043 1 252 . 1 1 24 24 TYR HB3 H 1 2.73573 0.005 . 1 . . . . 22 . . . 6043 1 253 . 1 1 24 24 TYR CD1 C 13 131.707 0.07 . 1 . . . . 22 . . . 6043 1 254 . 1 1 24 24 TYR HD1 H 1 6.91173 0.005 . 1 . . . . 22 . . . 6043 1 255 . 1 1 24 24 TYR CD2 C 13 131.707 0.07 . 1 . . . . 22 . . . 6043 1 256 . 1 1 24 24 TYR HD2 H 1 6.91173 0.005 . 1 . . . . 22 . . . 6043 1 257 . 1 1 24 24 TYR CE1 C 13 115.837 0.07 . 1 . . . . 22 . . . 6043 1 258 . 1 1 24 24 TYR HE1 H 1 6.60173 0.005 . 1 . . . . 22 . . . 6043 1 259 . 1 1 24 24 TYR CE2 C 13 115.837 0.07 . 1 . . . . 22 . . . 6043 1 260 . 1 1 24 24 TYR HE2 H 1 6.60173 0.005 . 1 . . . . 22 . . . 6043 1 261 . 1 1 25 25 ILE N N 15 128.993 0.05 . 1 . . . . 23 . . . 6043 1 262 . 1 1 25 25 ILE H H 1 8.75773 0.005 . 1 . . . . 23 . . . 6043 1 263 . 1 1 25 25 ILE CA C 13 60.637 0.07 . 1 . . . . 23 . . . 6043 1 264 . 1 1 25 25 ILE HA H 1 3.94573 0.005 . 1 . . . . 23 . . . 6043 1 265 . 1 1 25 25 ILE C C 13 172.887 0.07 . 1 . . . . 23 . . . 6043 1 266 . 1 1 25 25 ILE CB C 13 40.457 0.07 . 1 . . . . 23 . . . 6043 1 267 . 1 1 25 25 ILE HB H 1 1.55673 0.005 . 1 . . . . 23 . . . 6043 1 268 . 1 1 25 25 ILE CG1 C 13 28.947 0.07 . 1 . . . . 23 . . . 6043 1 269 . 1 1 25 25 ILE HG12 H 1 1.06973 0.005 . 1 . . . . 23 . . . 6043 1 270 . 1 1 25 25 ILE HG13 H 1 0.65773 0.005 . 1 . . . . 23 . . . 6043 1 271 . 1 1 25 25 ILE CG2 C 13 20.026 0.07 . 1 . . . . 23 . . . 6043 1 272 . 1 1 25 25 ILE HG21 H 1 0.56573 0.005 . 1 . . . . 23 . . . 6043 1 273 . 1 1 25 25 ILE HG22 H 1 0.56573 0.005 . 1 . . . . 23 . . . 6043 1 274 . 1 1 25 25 ILE HG23 H 1 0.56573 0.005 . 1 . . . . 23 . . . 6043 1 275 . 1 1 25 25 ILE CD1 C 13 16.066 0.07 . 1 . . . . 23 . . . 6043 1 276 . 1 1 25 25 ILE HD11 H 1 0.54873 0.005 . 1 . . . . 23 . . . 6043 1 277 . 1 1 25 25 ILE HD12 H 1 0.54873 0.005 . 1 . . . . 23 . . . 6043 1 278 . 1 1 25 25 ILE HD13 H 1 0.54873 0.005 . 1 . . . . 23 . . . 6043 1 279 . 1 1 26 26 LYS N N 15 127.033 0.05 . 1 . . . . 24 . . . 6043 1 280 . 1 1 26 26 LYS H H 1 8.04773 0.005 . 1 . . . . 24 . . . 6043 1 281 . 1 1 26 26 LYS CA C 13 55.157 0.07 . 1 . . . . 24 . . . 6043 1 282 . 1 1 26 26 LYS HA H 1 4.85673 0.005 . 1 . . . . 24 . . . 6043 1 283 . 1 1 26 26 LYS C C 13 174.597 0.07 . 1 . . . . 24 . . . 6043 1 284 . 1 1 26 26 LYS CB C 13 33.147 0.07 . 1 . . . . 24 . . . 6043 1 285 . 1 1 26 26 LYS HB2 H 1 1.81773 0.005 . 1 . . . . 24 . . . 6043 1 286 . 1 1 26 26 LYS HB3 H 1 1.61373 0.005 . 1 . . . . 24 . . . 6043 1 287 . 1 1 26 26 LYS CG C 13 25.014 0.07 . 1 . . . . 24 . . . 6043 1 288 . 1 1 26 26 LYS HG2 H 1 1.39073 0.005 . 1 . . . . 24 . . . 6043 1 289 . 1 1 26 26 LYS HG3 H 1 1.39073 0.005 . 1 . . . . 24 . . . 6043 1 290 . 1 1 26 26 LYS CE C 13 42.47 0.07 . 1 . . . . 24 . . . 6043 1 291 . 1 1 26 26 LYS HE2 H 1 3.00273 0.005 . 1 . . . . 24 . . . 6043 1 292 . 1 1 26 26 LYS HE3 H 1 3.00273 0.005 . 1 . . . . 24 . . . 6043 1 293 . 1 1 27 27 ALA N N 15 126.323 0.05 . 1 . . . . 25 . . . 6043 1 294 . 1 1 27 27 ALA H H 1 8.49373 0.005 . 1 . . . . 25 . . . 6043 1 295 . 1 1 27 27 ALA CA C 13 50.077 0.07 . 1 . . . . 25 . . . 6043 1 296 . 1 1 27 27 ALA HA H 1 4.68973 0.005 . 1 . . . . 25 . . . 6043 1 297 . 1 1 27 27 ALA C C 13 174.827 0.07 . 1 . . . . 25 . . . 6043 1 298 . 1 1 27 27 ALA CB C 13 23.067 0.07 . 1 . . . . 25 . . . 6043 1 299 . 1 1 27 27 ALA HB1 H 1 1.04273 0.005 . 1 . . . . 25 . . . 6043 1 300 . 1 1 27 27 ALA HB2 H 1 1.04273 0.005 . 1 . . . . 25 . . . 6043 1 301 . 1 1 27 27 ALA HB3 H 1 1.04273 0.005 . 1 . . . . 25 . . . 6043 1 302 . 1 1 28 28 ASN N N 15 119.433 0.05 . 1 . . . . 26 . . . 6043 1 303 . 1 1 28 28 ASN H H 1 9.31573 0.005 . 1 . . . . 26 . . . 6043 1 304 . 1 1 28 28 ASN CA C 13 50.837 0.07 . 1 . . . . 26 . . . 6043 1 305 . 1 1 28 28 ASN HA H 1 5.11573 0.005 . 1 . . . . 26 . . . 6043 1 306 . 1 1 28 28 ASN C C 13 172.387 0.07 . 1 . . . . 26 . . . 6043 1 307 . 1 1 28 28 ASN CB C 13 39.537 0.07 . 1 . . . . 26 . . . 6043 1 308 . 1 1 28 28 ASN HB2 H 1 2.53973 0.005 . 1 . . . . 26 . . . 6043 1 309 . 1 1 28 28 ASN HB3 H 1 2.53973 0.005 . 1 . . . . 26 . . . 6043 1 310 . 1 1 28 28 ASN ND2 N 15 110.292 0.05 . 1 . . . . 26 . . . 6043 1 311 . 1 1 28 28 ASN HD21 H 1 8.29773 0.005 . 1 . . . . 26 . . . 6043 1 312 . 1 1 28 28 ASN HD22 H 1 6.99573 0.005 . 1 . . . . 26 . . . 6043 1 313 . 1 1 29 29 PRO CA C 13 64.197 0.07 . 1 . . . . 27 . . . 6043 1 314 . 1 1 29 29 PRO HA H 1 4.10573 0.005 . 1 . . . . 27 . . . 6043 1 315 . 1 1 29 29 PRO C C 13 177.547 0.07 . 1 . . . . 27 . . . 6043 1 316 . 1 1 29 29 PRO CB C 13 31.567 0.07 . 1 . . . . 27 . . . 6043 1 317 . 1 1 29 29 PRO HB2 H 1 2.32273 0.005 . 1 . . . . 27 . . . 6043 1 318 . 1 1 29 29 PRO HB3 H 1 2.04773 0.005 . 1 . . . . 27 . . . 6043 1 319 . 1 1 29 29 PRO CG C 13 26.481 0.07 . 1 . . . . 27 . . . 6043 1 320 . 1 1 29 29 PRO HG2 H 1 1.98173 0.005 . 1 . . . . 27 . . . 6043 1 321 . 1 1 29 29 PRO HG3 H 1 1.98173 0.005 . 1 . . . . 27 . . . 6043 1 322 . 1 1 29 29 PRO CD C 13 49.066 0.07 . 1 . . . . 27 . . . 6043 1 323 . 1 1 29 29 PRO HD2 H 1 3.40373 0.005 . 1 . . . . 27 . . . 6043 1 324 . 1 1 29 29 PRO HD3 H 1 3.33073 0.005 . 1 . . . . 27 . . . 6043 1 325 . 1 1 30 30 GLY N N 15 114.753 0.05 . 1 . . . . 28 . . . 6043 1 326 . 1 1 30 30 GLY H H 1 9.40073 0.005 . 1 . . . . 28 . . . 6043 1 327 . 1 1 30 30 GLY CA C 13 44.847 0.07 . 1 . . . . 28 . . . 6043 1 328 . 1 1 30 30 GLY HA2 H 1 4.38173 0.005 . 1 . . . . 28 . . . 6043 1 329 . 1 1 30 30 GLY HA3 H 1 3.40373 0.005 . 1 . . . . 28 . . . 6043 1 330 . 1 1 30 30 GLY C C 13 174.397 0.07 . 1 . . . . 28 . . . 6043 1 331 . 1 1 31 31 ASP N N 15 122.163 0.05 . 1 . . . . 29 . . . 6043 1 332 . 1 1 31 31 ASP H H 1 7.97573 0.005 . 1 . . . . 29 . . . 6043 1 333 . 1 1 31 31 ASP CA C 13 55.297 0.07 . 1 . . . . 29 . . . 6043 1 334 . 1 1 31 31 ASP HA H 1 4.92873 0.005 . 1 . . . . 29 . . . 6043 1 335 . 1 1 31 31 ASP C C 13 174.687 0.07 . 1 . . . . 29 . . . 6043 1 336 . 1 1 31 31 ASP CB C 13 41.977 0.07 . 1 . . . . 29 . . . 6043 1 337 . 1 1 31 31 ASP HB2 H 1 2.75773 0.005 . 1 . . . . 29 . . . 6043 1 338 . 1 1 31 31 ASP HB3 H 1 2.68873 0.005 . 1 . . . . 29 . . . 6043 1 339 . 1 1 32 32 THR N N 15 106.263 0.05 . 1 . . . . 30 . . . 6043 1 340 . 1 1 32 32 THR H H 1 8.49973 0.005 . 1 . . . . 30 . . . 6043 1 341 . 1 1 32 32 THR CA C 13 59.017 0.07 . 1 . . . . 30 . . . 6043 1 342 . 1 1 32 32 THR HA H 1 5.25973 0.005 . 1 . . . . 30 . . . 6043 1 343 . 1 1 32 32 THR C C 13 173.407 0.07 . 1 . . . . 30 . . . 6043 1 344 . 1 1 32 32 THR CB C 13 71.597 0.07 . 1 . . . . 30 . . . 6043 1 345 . 1 1 32 32 THR HB H 1 3.79773 0.005 . 1 . . . . 30 . . . 6043 1 346 . 1 1 32 32 THR CG2 C 13 21.324 0.07 . 1 . . . . 30 . . . 6043 1 347 . 1 1 32 32 THR HG21 H 1 0.95073 0.005 . 1 . . . . 30 . . . 6043 1 348 . 1 1 32 32 THR HG22 H 1 0.95073 0.005 . 1 . . . . 30 . . . 6043 1 349 . 1 1 32 32 THR HG23 H 1 0.95073 0.005 . 1 . . . . 30 . . . 6043 1 350 . 1 1 33 33 VAL N N 15 122.433 0.05 . 1 . . . . 31 . . . 6043 1 351 . 1 1 33 33 VAL H H 1 9.09373 0.005 . 1 . . . . 31 . . . 6043 1 352 . 1 1 33 33 VAL CA C 13 60.317 0.07 . 1 . . . . 31 . . . 6043 1 353 . 1 1 33 33 VAL HA H 1 4.55073 0.005 . 1 . . . . 31 . . . 6043 1 354 . 1 1 33 33 VAL C C 13 175.127 0.07 . 1 . . . . 31 . . . 6043 1 355 . 1 1 33 33 VAL CB C 13 33.497 0.07 . 1 . . . . 31 . . . 6043 1 356 . 1 1 33 33 VAL HB H 1 1.68273 0.005 . 1 . . . . 31 . . . 6043 1 357 . 1 1 33 33 VAL CG1 C 13 20.27 0.07 . 1 . . . . 31 . . . 6043 1 358 . 1 1 33 33 VAL HG11 H 1 0.49273 0.005 . 1 . . . . 31 . . . 6043 1 359 . 1 1 33 33 VAL HG12 H 1 0.49273 0.005 . 1 . . . . 31 . . . 6043 1 360 . 1 1 33 33 VAL HG13 H 1 0.49273 0.005 . 1 . . . . 31 . . . 6043 1 361 . 1 1 33 33 VAL CG2 C 13 23.179 0.07 . 1 . . . . 31 . . . 6043 1 362 . 1 1 33 33 VAL HG21 H 1 0.05973 0.005 . 1 . . . . 31 . . . 6043 1 363 . 1 1 33 33 VAL HG22 H 1 0.05973 0.005 . 1 . . . . 31 . . . 6043 1 364 . 1 1 33 33 VAL HG23 H 1 0.05973 0.005 . 1 . . . . 31 . . . 6043 1 365 . 1 1 34 34 THR N N 15 123.163 0.05 . 1 . . . . 32 . . . 6043 1 366 . 1 1 34 34 THR H H 1 8.88073 0.005 . 1 . . . . 32 . . . 6043 1 367 . 1 1 34 34 THR CA C 13 61.977 0.07 . 1 . . . . 32 . . . 6043 1 368 . 1 1 34 34 THR HA H 1 4.88073 0.005 . 1 . . . . 32 . . . 6043 1 369 . 1 1 34 34 THR C C 13 172.637 0.07 . 1 . . . . 32 . . . 6043 1 370 . 1 1 34 34 THR CB C 13 69.857 0.07 . 1 . . . . 32 . . . 6043 1 371 . 1 1 34 34 THR HB H 1 3.85773 0.005 . 1 . . . . 32 . . . 6043 1 372 . 1 1 34 34 THR CG2 C 13 20.825 0.07 . 1 . . . . 32 . . . 6043 1 373 . 1 1 34 34 THR HG21 H 1 1.07173 0.005 . 1 . . . . 32 . . . 6043 1 374 . 1 1 34 34 THR HG22 H 1 1.07173 0.005 . 1 . . . . 32 . . . 6043 1 375 . 1 1 34 34 THR HG23 H 1 1.07173 0.005 . 1 . . . . 32 . . . 6043 1 376 . 1 1 35 35 PHE N N 15 126.343 0.05 . 1 . . . . 33 . . . 6043 1 377 . 1 1 35 35 PHE H H 1 9.63973 0.005 . 1 . . . . 33 . . . 6043 1 378 . 1 1 35 35 PHE CA C 13 57.317 0.07 . 1 . . . . 33 . . . 6043 1 379 . 1 1 35 35 PHE HA H 1 4.94973 0.005 . 1 . . . . 33 . . . 6043 1 380 . 1 1 35 35 PHE C C 13 175.107 0.07 . 1 . . . . 33 . . . 6043 1 381 . 1 1 35 35 PHE CB C 13 40.157 0.07 . 1 . . . . 33 . . . 6043 1 382 . 1 1 35 35 PHE HB2 H 1 3.17973 0.005 . 1 . . . . 33 . . . 6043 1 383 . 1 1 35 35 PHE HB3 H 1 3.12773 0.005 . 1 . . . . 33 . . . 6043 1 384 . 1 1 35 35 PHE CD1 C 13 131.037 0.07 . 1 . . . . 33 . . . 6043 1 385 . 1 1 35 35 PHE HD1 H 1 7.33373 0.005 . 1 . . . . 33 . . . 6043 1 386 . 1 1 35 35 PHE CD2 C 13 131.037 0.07 . 1 . . . . 33 . . . 6043 1 387 . 1 1 35 35 PHE HD2 H 1 7.33373 0.005 . 1 . . . . 33 . . . 6043 1 388 . 1 1 36 36 ILE N N 15 122.033 0.05 . 1 . . . . 34 . . . 6043 1 389 . 1 1 36 36 ILE H H 1 9.13973 0.005 . 1 . . . . 34 . . . 6043 1 390 . 1 1 36 36 ILE CA C 13 57.867 0.07 . 1 . . . . 34 . . . 6043 1 391 . 1 1 36 36 ILE HA H 1 4.76073 0.005 . 1 . . . . 34 . . . 6043 1 392 . 1 1 36 36 ILE C C 13 175.017 0.07 . 1 . . . . 34 . . . 6043 1 393 . 1 1 36 36 ILE CB C 13 41.237 0.07 . 1 . . . . 34 . . . 6043 1 394 . 1 1 36 36 ILE HB H 1 1.80173 0.005 . 1 . . . . 34 . . . 6043 1 395 . 1 1 36 36 ILE CG1 C 13 27.114 0.07 . 1 . . . . 34 . . . 6043 1 396 . 1 1 36 36 ILE HG12 H 1 1.50573 0.005 . 1 . . . . 34 . . . 6043 1 397 . 1 1 36 36 ILE HG13 H 1 0.99973 0.005 . 1 . . . . 34 . . . 6043 1 398 . 1 1 36 36 ILE CG2 C 13 16.355 0.07 . 1 . . . . 34 . . . 6043 1 399 . 1 1 36 36 ILE HG21 H 1 0.74973 0.005 . 1 . . . . 34 . . . 6043 1 400 . 1 1 36 36 ILE HG22 H 1 0.74973 0.005 . 1 . . . . 34 . . . 6043 1 401 . 1 1 36 36 ILE HG23 H 1 0.74973 0.005 . 1 . . . . 34 . . . 6043 1 402 . 1 1 36 36 ILE CD1 C 13 13.24 0.07 . 1 . . . . 34 . . . 6043 1 403 . 1 1 36 36 ILE HD11 H 1 0.73673 0.005 . 1 . . . . 34 . . . 6043 1 404 . 1 1 36 36 ILE HD12 H 1 0.73673 0.005 . 1 . . . . 34 . . . 6043 1 405 . 1 1 36 36 ILE HD13 H 1 0.73673 0.005 . 1 . . . . 34 . . . 6043 1 406 . 1 1 37 37 PRO CA C 13 61.907 0.07 . 1 . . . . 35 . . . 6043 1 407 . 1 1 37 37 PRO HA H 1 4.94273 0.005 . 1 . . . . 35 . . . 6043 1 408 . 1 1 37 37 PRO C C 13 174.747 0.07 . 1 . . . . 35 . . . 6043 1 409 . 1 1 37 37 PRO CB C 13 29.677 0.07 . 1 . . . . 35 . . . 6043 1 410 . 1 1 37 37 PRO HB2 H 1 2.38173 0.005 . 1 . . . . 35 . . . 6043 1 411 . 1 1 37 37 PRO HB3 H 1 2.05173 0.005 . 1 . . . . 35 . . . 6043 1 412 . 1 1 37 37 PRO CG C 13 27.238 0.07 . 1 . . . . 35 . . . 6043 1 413 . 1 1 37 37 PRO HG2 H 1 2.04373 0.005 . 1 . . . . 35 . . . 6043 1 414 . 1 1 37 37 PRO HG3 H 1 1.84673 0.005 . 1 . . . . 35 . . . 6043 1 415 . 1 1 37 37 PRO CD C 13 51.125 0.07 . 1 . . . . 35 . . . 6043 1 416 . 1 1 37 37 PRO HD2 H 1 3.75973 0.005 . 1 . . . . 35 . . . 6043 1 417 . 1 1 37 37 PRO HD3 H 1 3.75973 0.005 . 1 . . . . 35 . . . 6043 1 418 . 1 1 38 38 VAL N N 15 114.073 0.05 . 1 . . . . 36 . . . 6043 1 419 . 1 1 38 38 VAL H H 1 8.24573 0.005 . 1 . . . . 36 . . . 6043 1 420 . 1 1 38 38 VAL CA C 13 65.787 0.07 . 1 . . . . 36 . . . 6043 1 421 . 1 1 38 38 VAL HA H 1 3.63673 0.005 . 1 . . . . 36 . . . 6043 1 422 . 1 1 38 38 VAL C C 13 177.227 0.07 . 1 . . . . 36 . . . 6043 1 423 . 1 1 38 38 VAL CB C 13 32.257 0.07 . 1 . . . . 36 . . . 6043 1 424 . 1 1 38 38 VAL HB H 1 1.91673 0.005 . 1 . . . . 36 . . . 6043 1 425 . 1 1 38 38 VAL CG1 C 13 20.714 0.07 . 1 . . . . 36 . . . 6043 1 426 . 1 1 38 38 VAL HG11 H 1 0.83773 0.005 . 1 . . . . 36 . . . 6043 1 427 . 1 1 38 38 VAL HG12 H 1 0.83773 0.005 . 1 . . . . 36 . . . 6043 1 428 . 1 1 38 38 VAL HG13 H 1 0.83773 0.005 . 1 . . . . 36 . . . 6043 1 429 . 1 1 38 38 VAL CG2 C 13 22.457 0.07 . 1 . . . . 36 . . . 6043 1 430 . 1 1 38 38 VAL HG21 H 1 0.73773 0.005 . 1 . . . . 36 . . . 6043 1 431 . 1 1 38 38 VAL HG22 H 1 0.73773 0.005 . 1 . . . . 36 . . . 6043 1 432 . 1 1 38 38 VAL HG23 H 1 0.73773 0.005 . 1 . . . . 36 . . . 6043 1 433 . 1 1 39 39 ASP N N 15 115.223 0.05 . 1 . . . . 37 . . . 6043 1 434 . 1 1 39 39 ASP H H 1 7.11773 0.005 . 1 . . . . 37 . . . 6043 1 435 . 1 1 39 39 ASP CA C 13 52.707 0.07 . 1 . . . . 37 . . . 6043 1 436 . 1 1 39 39 ASP HA H 1 5.06473 0.005 . 1 . . . . 37 . . . 6043 1 437 . 1 1 39 39 ASP C C 13 174.817 0.07 . 1 . . . . 37 . . . 6043 1 438 . 1 1 39 39 ASP CB C 13 44.047 0.07 . 1 . . . . 37 . . . 6043 1 439 . 1 1 39 39 ASP HB2 H 1 2.84173 0.005 . 1 . . . . 37 . . . 6043 1 440 . 1 1 39 39 ASP HB3 H 1 2.22373 0.005 . 1 . . . . 37 . . . 6043 1 441 . 1 1 40 40 LYS N N 15 116.313 0.05 . 1 . . . . 38 . . . 6043 1 442 . 1 1 40 40 LYS H H 1 8.02873 0.005 . 1 . . . . 38 . . . 6043 1 443 . 1 1 40 40 LYS CA C 13 55.857 0.07 . 1 . . . . 38 . . . 6043 1 444 . 1 1 40 40 LYS HA H 1 4.33673 0.005 . 1 . . . . 38 . . . 6043 1 445 . 1 1 40 40 LYS C C 13 177.937 0.07 . 1 . . . . 38 . . . 6043 1 446 . 1 1 40 40 LYS CB C 13 33.057 0.07 . 1 . . . . 38 . . . 6043 1 447 . 1 1 40 40 LYS HB2 H 1 1.86973 0.005 . 1 . . . . 38 . . . 6043 1 448 . 1 1 40 40 LYS HB3 H 1 1.70573 0.005 . 1 . . . . 38 . . . 6043 1 449 . 1 1 41 41 GLY N N 15 107.093 0.05 . 1 . . . . 39 . . . 6043 1 450 . 1 1 41 41 GLY H H 1 9.80373 0.005 . 1 . . . . 39 . . . 6043 1 451 . 1 1 41 41 GLY CA C 13 44.717 0.07 . 1 . . . . 39 . . . 6043 1 452 . 1 1 41 41 GLY HA2 H 1 3.93373 0.005 . 1 . . . . 39 . . . 6043 1 453 . 1 1 41 41 GLY HA3 H 1 3.32573 0.005 . 1 . . . . 39 . . . 6043 1 454 . 1 1 41 41 GLY C C 13 172.367 0.07 . 1 . . . . 39 . . . 6043 1 455 . 1 1 42 42 HIS N N 15 115.723 0.05 . 1 . . . . 40 . . . 6043 1 456 . 1 1 42 42 HIS H H 1 7.07373 0.005 . 1 . . . . 40 . . . 6043 1 457 . 1 1 42 42 HIS CA C 13 54.367 0.07 . 1 . . . . 40 . . . 6043 1 458 . 1 1 42 42 HIS HA H 1 5.95673 0.005 . 1 . . . . 40 . . . 6043 1 459 . 1 1 42 42 HIS C C 13 174.797 0.07 . 1 . . . . 40 . . . 6043 1 460 . 1 1 42 42 HIS CB C 13 36.437 0.07 . 1 . . . . 40 . . . 6043 1 461 . 1 1 42 42 HIS HB2 H 1 3.35173 0.005 . 1 . . . . 40 . . . 6043 1 462 . 1 1 42 42 HIS HB3 H 1 2.52773 0.005 . 1 . . . . 40 . . . 6043 1 463 . 1 1 43 43 ASN N N 15 124.943 0.05 . 1 . . . . 41 . . . 6043 1 464 . 1 1 43 43 ASN H H 1 9.46773 0.005 . 1 . . . . 41 . . . 6043 1 465 . 1 1 43 43 ASN CA C 13 52.147 0.07 . 1 . . . . 41 . . . 6043 1 466 . 1 1 43 43 ASN HA H 1 4.82473 0.005 . 1 . . . . 41 . . . 6043 1 467 . 1 1 43 43 ASN C C 13 170.077 0.07 . 1 . . . . 41 . . . 6043 1 468 . 1 1 43 43 ASN CB C 13 40.707 0.07 . 1 . . . . 41 . . . 6043 1 469 . 1 1 43 43 ASN HB2 H 1 2.87273 0.005 . 1 . . . . 41 . . . 6043 1 470 . 1 1 43 43 ASN HB3 H 1 2.20073 0.005 . 1 . . . . 41 . . . 6043 1 471 . 1 1 43 43 ASN ND2 N 15 106.873 0.05 . 1 . . . . 41 . . . 6043 1 472 . 1 1 43 43 ASN HD21 H 1 7.14973 0.005 . 1 . . . . 41 . . . 6043 1 473 . 1 1 43 43 ASN HD22 H 1 6.80873 0.005 . 1 . . . . 41 . . . 6043 1 474 . 1 1 44 44 VAL N N 15 111.173 0.05 . 1 . . . . 42 . . . 6043 1 475 . 1 1 44 44 VAL H H 1 7.66373 0.005 . 1 . . . . 42 . . . 6043 1 476 . 1 1 44 44 VAL CA C 13 59.887 0.07 . 1 . . . . 42 . . . 6043 1 477 . 1 1 44 44 VAL HA H 1 5.02973 0.005 . 1 . . . . 42 . . . 6043 1 478 . 1 1 44 44 VAL C C 13 173.237 0.07 . 1 . . . . 42 . . . 6043 1 479 . 1 1 44 44 VAL CB C 13 34.447 0.07 . 1 . . . . 42 . . . 6043 1 480 . 1 1 44 44 VAL HB H 1 1.46473 0.005 . 1 . . . . 42 . . . 6043 1 481 . 1 1 44 44 VAL CG1 C 13 18.514 0.07 . 1 . . . . 42 . . . 6043 1 482 . 1 1 44 44 VAL HG11 H 1 0.27373 0.005 . 1 . . . . 42 . . . 6043 1 483 . 1 1 44 44 VAL HG12 H 1 0.27373 0.005 . 1 . . . . 42 . . . 6043 1 484 . 1 1 44 44 VAL HG13 H 1 0.27373 0.005 . 1 . . . . 42 . . . 6043 1 485 . 1 1 44 44 VAL CG2 C 13 21.502 0.07 . 1 . . . . 42 . . . 6043 1 486 . 1 1 44 44 VAL HG21 H 1 0.14673 0.005 . 1 . . . . 42 . . . 6043 1 487 . 1 1 44 44 VAL HG22 H 1 0.14673 0.005 . 1 . . . . 42 . . . 6043 1 488 . 1 1 44 44 VAL HG23 H 1 0.14673 0.005 . 1 . . . . 42 . . . 6043 1 489 . 1 1 45 45 GLU N N 15 125.293 0.05 . 1 . . . . 43 . . . 6043 1 490 . 1 1 45 45 GLU H H 1 9.16773 0.005 . 1 . . . . 43 . . . 6043 1 491 . 1 1 45 45 GLU CA C 13 54.337 0.07 . 1 . . . . 43 . . . 6043 1 492 . 1 1 45 45 GLU HA H 1 4.52973 0.005 . 1 . . . . 43 . . . 6043 1 493 . 1 1 45 45 GLU C C 13 175.047 0.07 . 1 . . . . 43 . . . 6043 1 494 . 1 1 45 45 GLU CB C 13 33.067 0.07 . 1 . . . . 43 . . . 6043 1 495 . 1 1 45 45 GLU HB2 H 1 1.76673 0.005 . 1 . . . . 43 . . . 6043 1 496 . 1 1 45 45 GLU HB3 H 1 1.58673 0.005 . 1 . . . . 43 . . . 6043 1 497 . 1 1 45 45 GLU CG C 13 35.424 0.07 . 1 . . . . 43 . . . 6043 1 498 . 1 1 45 45 GLU HG2 H 1 2.30573 0.005 . 1 . . . . 43 . . . 6043 1 499 . 1 1 45 45 GLU HG3 H 1 2.16773 0.005 . 1 . . . . 43 . . . 6043 1 500 . 1 1 46 46 SER N N 15 118.713 0.05 . 1 . . . . 44 . . . 6043 1 501 . 1 1 46 46 SER H H 1 7.90873 0.005 . 1 . . . . 44 . . . 6043 1 502 . 1 1 46 46 SER CA C 13 57.807 0.07 . 1 . . . . 44 . . . 6043 1 503 . 1 1 46 46 SER HA H 1 3.80373 0.005 . 1 . . . . 44 . . . 6043 1 504 . 1 1 46 46 SER C C 13 173.847 0.07 . 1 . . . . 44 . . . 6043 1 505 . 1 1 46 46 SER CB C 13 63.397 0.07 . 1 . . . . 44 . . . 6043 1 506 . 1 1 46 46 SER HB2 H 1 3.61273 0.005 . 1 . . . . 44 . . . 6043 1 507 . 1 1 46 46 SER HB3 H 1 2.54173 0.005 . 1 . . . . 44 . . . 6043 1 508 . 1 1 47 47 ILE N N 15 122.973 0.05 . 1 . . . . 45 . . . 6043 1 509 . 1 1 47 47 ILE H H 1 7.68273 0.005 . 1 . . . . 45 . . . 6043 1 510 . 1 1 47 47 ILE CA C 13 62.167 0.07 . 1 . . . . 45 . . . 6043 1 511 . 1 1 47 47 ILE HA H 1 3.80573 0.005 . 1 . . . . 45 . . . 6043 1 512 . 1 1 47 47 ILE C C 13 176.697 0.07 . 1 . . . . 45 . . . 6043 1 513 . 1 1 47 47 ILE CB C 13 38.137 0.07 . 1 . . . . 45 . . . 6043 1 514 . 1 1 47 47 ILE HB H 1 1.55273 0.005 . 1 . . . . 45 . . . 6043 1 515 . 1 1 47 47 ILE CG1 C 13 29.12 0.07 . 1 . . . . 45 . . . 6043 1 516 . 1 1 47 47 ILE HG12 H 1 1.46473 0.005 . 1 . . . . 45 . . . 6043 1 517 . 1 1 47 47 ILE HG13 H 1 1.46473 0.005 . 1 . . . . 45 . . . 6043 1 518 . 1 1 47 47 ILE CG2 C 13 17.719 0.07 . 1 . . . . 45 . . . 6043 1 519 . 1 1 47 47 ILE HG21 H 1 0.93773 0.005 . 1 . . . . 45 . . . 6043 1 520 . 1 1 47 47 ILE HG22 H 1 0.93773 0.005 . 1 . . . . 45 . . . 6043 1 521 . 1 1 47 47 ILE HG23 H 1 0.93773 0.005 . 1 . . . . 45 . . . 6043 1 522 . 1 1 47 47 ILE CD1 C 13 14.414 0.07 . 1 . . . . 45 . . . 6043 1 523 . 1 1 47 47 ILE HD11 H 1 0.73573 0.005 . 1 . . . . 45 . . . 6043 1 524 . 1 1 47 47 ILE HD12 H 1 0.73573 0.005 . 1 . . . . 45 . . . 6043 1 525 . 1 1 47 47 ILE HD13 H 1 0.73573 0.005 . 1 . . . . 45 . . . 6043 1 526 . 1 1 49 49 ASP CA C 13 56.787 0.07 . 1 . . . . 47 . . . 6043 1 527 . 1 1 49 49 ASP HA H 1 4.47173 0.005 . 1 . . . . 47 . . . 6043 1 528 . 1 1 49 49 ASP C C 13 176.047 0.07 . 1 . . . . 47 . . . 6043 1 529 . 1 1 49 49 ASP CB C 13 39.507 0.07 . 1 . . . . 47 . . . 6043 1 530 . 1 1 49 49 ASP HB2 H 1 3.07773 0.005 . 1 . . . . 47 . . . 6043 1 531 . 1 1 49 49 ASP HB3 H 1 2.91073 0.005 . 1 . . . . 47 . . . 6043 1 532 . 1 1 50 50 MET N N 15 118.383 0.05 . 1 . . . . 48 . . . 6043 1 533 . 1 1 50 50 MET H H 1 8.09273 0.005 . 1 . . . . 48 . . . 6043 1 534 . 1 1 50 50 MET CA C 13 54.437 0.07 . 1 . . . . 48 . . . 6043 1 535 . 1 1 50 50 MET HA H 1 4.63573 0.005 . 1 . . . . 48 . . . 6043 1 536 . 1 1 50 50 MET C C 13 172.817 0.07 . 1 . . . . 48 . . . 6043 1 537 . 1 1 50 50 MET CB C 13 33.167 0.07 . 1 . . . . 48 . . . 6043 1 538 . 1 1 50 50 MET HB2 H 1 2.15973 0.005 . 1 . . . . 48 . . . 6043 1 539 . 1 1 50 50 MET HB3 H 1 1.94073 0.005 . 1 . . . . 48 . . . 6043 1 540 . 1 1 50 50 MET CG C 13 33.937 0.07 . 1 . . . . 48 . . . 6043 1 541 . 1 1 50 50 MET HG2 H 1 2.49873 0.005 . 1 . . . . 48 . . . 6043 1 542 . 1 1 50 50 MET HG3 H 1 2.37173 0.005 . 1 . . . . 48 . . . 6043 1 543 . 1 1 51 51 ILE N N 15 107.933 0.05 . 1 . . . . 49 . . . 6043 1 544 . 1 1 51 51 ILE H H 1 6.83273 0.005 . 1 . . . . 49 . . . 6043 1 545 . 1 1 51 51 ILE CA C 13 58.207 0.07 . 1 . . . . 49 . . . 6043 1 546 . 1 1 51 51 ILE HA H 1 4.84873 0.005 . 1 . . . . 49 . . . 6043 1 547 . 1 1 51 51 ILE CB C 13 38.807 0.07 . 1 . . . . 49 . . . 6043 1 548 . 1 1 51 51 ILE HB H 1 1.66073 0.005 . 1 . . . . 49 . . . 6043 1 549 . 1 1 51 51 ILE CG2 C 13 18.711 0.07 . 1 . . . . 49 . . . 6043 1 550 . 1 1 51 51 ILE HG21 H 1 0.99273 0.005 . 1 . . . . 49 . . . 6043 1 551 . 1 1 51 51 ILE HG22 H 1 0.99273 0.005 . 1 . . . . 49 . . . 6043 1 552 . 1 1 51 51 ILE HG23 H 1 0.99273 0.005 . 1 . . . . 49 . . . 6043 1 553 . 1 1 52 52 PRO CA C 13 62.977 0.07 . 1 . . . . 50 . . . 6043 1 554 . 1 1 52 52 PRO HA H 1 4.20273 0.005 . 1 . . . . 50 . . . 6043 1 555 . 1 1 52 52 PRO C C 13 176.297 0.07 . 1 . . . . 50 . . . 6043 1 556 . 1 1 52 52 PRO CB C 13 32.417 0.07 . 1 . . . . 50 . . . 6043 1 557 . 1 1 52 52 PRO HB2 H 1 2.25573 0.005 . 1 . . . . 50 . . . 6043 1 558 . 1 1 52 52 PRO HB3 H 1 1.45273 0.005 . 1 . . . . 50 . . . 6043 1 559 . 1 1 52 52 PRO CG C 13 29.192 0.07 . 1 . . . . 50 . . . 6043 1 560 . 1 1 52 52 PRO HG2 H 1 1.30373 0.005 . 1 . . . . 50 . . . 6043 1 561 . 1 1 52 52 PRO HG3 H 1 1.30373 0.005 . 1 . . . . 50 . . . 6043 1 562 . 1 1 52 52 PRO CD C 13 49.199 0.07 . 1 . . . . 50 . . . 6043 1 563 . 1 1 52 52 PRO HD2 H 1 2.59973 0.005 . 1 . . . . 50 . . . 6043 1 564 . 1 1 52 52 PRO HD3 H 1 2.03573 0.005 . 1 . . . . 50 . . . 6043 1 565 . 1 1 53 53 GLU N N 15 122.443 0.05 . 1 . . . . 51 . . . 6043 1 566 . 1 1 53 53 GLU H H 1 8.54773 0.005 . 1 . . . . 51 . . . 6043 1 567 . 1 1 53 53 GLU CA C 13 58.377 0.07 . 1 . . . . 51 . . . 6043 1 568 . 1 1 53 53 GLU HA H 1 4.01573 0.005 . 1 . . . . 51 . . . 6043 1 569 . 1 1 53 53 GLU C C 13 177.477 0.07 . 1 . . . . 51 . . . 6043 1 570 . 1 1 53 53 GLU CB C 13 29.417 0.07 . 1 . . . . 51 . . . 6043 1 571 . 1 1 53 53 GLU HB2 H 1 1.98473 0.005 . 1 . . . . 51 . . . 6043 1 572 . 1 1 53 53 GLU HB3 H 1 1.94173 0.005 . 1 . . . . 51 . . . 6043 1 573 . 1 1 53 53 GLU CG C 13 36.277 0.07 . 1 . . . . 51 . . . 6043 1 574 . 1 1 53 53 GLU HG2 H 1 2.27373 0.005 . 1 . . . . 51 . . . 6043 1 575 . 1 1 53 53 GLU HG3 H 1 2.27373 0.005 . 1 . . . . 51 . . . 6043 1 576 . 1 1 54 54 GLY N N 15 112.263 0.05 . 1 . . . . 52 . . . 6043 1 577 . 1 1 54 54 GLY H H 1 8.61473 0.005 . 1 . . . . 52 . . . 6043 1 578 . 1 1 54 54 GLY CA C 13 45.097 0.07 . 1 . . . . 52 . . . 6043 1 579 . 1 1 54 54 GLY HA2 H 1 4.22073 0.005 . 1 . . . . 52 . . . 6043 1 580 . 1 1 54 54 GLY HA3 H 1 3.67073 0.005 . 1 . . . . 52 . . . 6043 1 581 . 1 1 54 54 GLY C C 13 174.387 0.07 . 1 . . . . 52 . . . 6043 1 582 . 1 1 55 55 ALA N N 15 122.213 0.05 . 1 . . . . 53 . . . 6043 1 583 . 1 1 55 55 ALA H H 1 7.77173 0.005 . 1 . . . . 53 . . . 6043 1 584 . 1 1 55 55 ALA CA C 13 51.247 0.07 . 1 . . . . 53 . . . 6043 1 585 . 1 1 55 55 ALA HA H 1 4.55173 0.005 . 1 . . . . 53 . . . 6043 1 586 . 1 1 55 55 ALA C C 13 176.407 0.07 . 1 . . . . 53 . . . 6043 1 587 . 1 1 55 55 ALA CB C 13 20.217 0.07 . 1 . . . . 53 . . . 6043 1 588 . 1 1 55 55 ALA HB1 H 1 1.44373 0.005 . 1 . . . . 53 . . . 6043 1 589 . 1 1 55 55 ALA HB2 H 1 1.44373 0.005 . 1 . . . . 53 . . . 6043 1 590 . 1 1 55 55 ALA HB3 H 1 1.44373 0.005 . 1 . . . . 53 . . . 6043 1 591 . 1 1 56 56 GLU N N 15 120.943 0.05 . 1 . . . . 54 . . . 6043 1 592 . 1 1 56 56 GLU H H 1 8.38573 0.005 . 1 . . . . 54 . . . 6043 1 593 . 1 1 56 56 GLU CA C 13 55.767 0.07 . 1 . . . . 54 . . . 6043 1 594 . 1 1 56 56 GLU HA H 1 4.41373 0.005 . 1 . . . . 54 . . . 6043 1 595 . 1 1 56 56 GLU C C 13 175.967 0.07 . 1 . . . . 54 . . . 6043 1 596 . 1 1 56 56 GLU CB C 13 31.437 0.07 . 1 . . . . 54 . . . 6043 1 597 . 1 1 56 56 GLU HB2 H 1 2.14773 0.005 . 1 . . . . 54 . . . 6043 1 598 . 1 1 56 56 GLU HB3 H 1 2.01173 0.005 . 1 . . . . 54 . . . 6043 1 599 . 1 1 56 56 GLU CG C 13 36.396 0.07 . 1 . . . . 54 . . . 6043 1 600 . 1 1 56 56 GLU HG2 H 1 2.46873 0.005 . 1 . . . . 54 . . . 6043 1 601 . 1 1 56 56 GLU HG3 H 1 2.42973 0.005 . 1 . . . . 54 . . . 6043 1 602 . 1 1 57 57 LYS N N 15 121.433 0.05 . 1 . . . . 55 . . . 6043 1 603 . 1 1 57 57 LYS H H 1 8.04973 0.005 . 1 . . . . 55 . . . 6043 1 604 . 1 1 57 57 LYS CA C 13 56.107 0.07 . 1 . . . . 55 . . . 6043 1 605 . 1 1 57 57 LYS HA H 1 4.16773 0.005 . 1 . . . . 55 . . . 6043 1 606 . 1 1 57 57 LYS C C 13 175.517 0.07 . 1 . . . . 55 . . . 6043 1 607 . 1 1 57 57 LYS CB C 13 32.827 0.07 . 1 . . . . 55 . . . 6043 1 608 . 1 1 57 57 LYS HB2 H 1 1.69973 0.005 . 1 . . . . 55 . . . 6043 1 609 . 1 1 57 57 LYS HB3 H 1 1.69973 0.005 . 1 . . . . 55 . . . 6043 1 610 . 1 1 57 57 LYS CG C 13 24.346 0.07 . 1 . . . . 55 . . . 6043 1 611 . 1 1 57 57 LYS HG2 H 1 1.39773 0.005 . 1 . . . . 55 . . . 6043 1 612 . 1 1 57 57 LYS HG3 H 1 1.31173 0.005 . 1 . . . . 55 . . . 6043 1 613 . 1 1 57 57 LYS CD C 13 29.326 0.07 . 1 . . . . 55 . . . 6043 1 614 . 1 1 57 57 LYS HD2 H 1 1.61973 0.005 . 1 . . . . 55 . . . 6043 1 615 . 1 1 57 57 LYS HD3 H 1 1.61973 0.005 . 1 . . . . 55 . . . 6043 1 616 . 1 1 57 57 LYS CE C 13 42.236 0.07 . 1 . . . . 55 . . . 6043 1 617 . 1 1 57 57 LYS HE2 H 1 2.96073 0.005 . 1 . . . . 55 . . . 6043 1 618 . 1 1 57 57 LYS HE3 H 1 2.96073 0.005 . 1 . . . . 55 . . . 6043 1 619 . 1 1 58 58 PHE N N 15 114.963 0.05 . 1 . . . . 56 . . . 6043 1 620 . 1 1 58 58 PHE H H 1 7.80173 0.005 . 1 . . . . 56 . . . 6043 1 621 . 1 1 58 58 PHE CA C 13 55.667 0.07 . 1 . . . . 56 . . . 6043 1 622 . 1 1 58 58 PHE HA H 1 4.97373 0.005 . 1 . . . . 56 . . . 6043 1 623 . 1 1 58 58 PHE C C 13 173.677 0.07 . 1 . . . . 56 . . . 6043 1 624 . 1 1 58 58 PHE CB C 13 41.817 0.07 . 1 . . . . 56 . . . 6043 1 625 . 1 1 58 58 PHE HB2 H 1 3.14473 0.005 . 1 . . . . 56 . . . 6043 1 626 . 1 1 58 58 PHE HB3 H 1 3.01873 0.005 . 1 . . . . 56 . . . 6043 1 627 . 1 1 58 58 PHE CD1 C 13 132.227 0.07 . 1 . . . . 56 . . . 6043 1 628 . 1 1 58 58 PHE HD1 H 1 6.99673 0.005 . 1 . . . . 56 . . . 6043 1 629 . 1 1 58 58 PHE CD2 C 13 132.227 0.07 . 1 . . . . 56 . . . 6043 1 630 . 1 1 58 58 PHE HD2 H 1 6.99673 0.005 . 1 . . . . 56 . . . 6043 1 631 . 1 1 59 59 LYS N N 15 119.863 0.05 . 1 . . . . 57 . . . 6043 1 632 . 1 1 59 59 LYS H H 1 8.13073 0.005 . 1 . . . . 57 . . . 6043 1 633 . 1 1 59 59 LYS CA C 13 56.297 0.07 . 1 . . . . 57 . . . 6043 1 634 . 1 1 59 59 LYS HA H 1 4.71673 0.005 . 1 . . . . 57 . . . 6043 1 635 . 1 1 59 59 LYS C C 13 174.327 0.07 . 1 . . . . 57 . . . 6043 1 636 . 1 1 59 59 LYS CB C 13 35.677 0.07 . 1 . . . . 57 . . . 6043 1 637 . 1 1 59 59 LYS HB2 H 1 1.70073 0.005 . 1 . . . . 57 . . . 6043 1 638 . 1 1 59 59 LYS HB3 H 1 1.68573 0.005 . 1 . . . . 57 . . . 6043 1 639 . 1 1 59 59 LYS HG2 H 1 1.05373 0.005 . 1 . . . . 57 . . . 6043 1 640 . 1 1 59 59 LYS HG3 H 1 1.05373 0.005 . 1 . . . . 57 . . . 6043 1 641 . 1 1 59 59 LYS HD2 H 1 1.24273 0.005 . 1 . . . . 57 . . . 6043 1 642 . 1 1 59 59 LYS HD3 H 1 1.24273 0.005 . 1 . . . . 57 . . . 6043 1 643 . 1 1 59 59 LYS HE2 H 1 2.96073 0.005 . 1 . . . . 57 . . . 6043 1 644 . 1 1 59 59 LYS HE3 H 1 2.96073 0.005 . 1 . . . . 57 . . . 6043 1 645 . 1 1 60 60 SER N N 15 123.923 0.05 . 1 . . . . 58 . . . 6043 1 646 . 1 1 60 60 SER H H 1 9.42173 0.005 . 1 . . . . 58 . . . 6043 1 647 . 1 1 60 60 SER CA C 13 57.007 0.07 . 1 . . . . 58 . . . 6043 1 648 . 1 1 60 60 SER HA H 1 4.52973 0.005 . 1 . . . . 58 . . . 6043 1 649 . 1 1 60 60 SER C C 13 174.727 0.07 . 1 . . . . 58 . . . 6043 1 650 . 1 1 60 60 SER CB C 13 65.767 0.07 . 1 . . . . 58 . . . 6043 1 651 . 1 1 60 60 SER HB2 H 1 4.20873 0.005 . 1 . . . . 58 . . . 6043 1 652 . 1 1 60 60 SER HB3 H 1 2.95373 0.005 . 1 . . . . 58 . . . 6043 1 653 . 1 1 61 61 LYS N N 15 119.903 0.05 . 1 . . . . 59 . . . 6043 1 654 . 1 1 61 61 LYS H H 1 8.82073 0.005 . 1 . . . . 59 . . . 6043 1 655 . 1 1 61 61 LYS CA C 13 55.737 0.07 . 1 . . . . 59 . . . 6043 1 656 . 1 1 61 61 LYS HA H 1 4.38973 0.005 . 1 . . . . 59 . . . 6043 1 657 . 1 1 61 61 LYS C C 13 177.517 0.07 . 1 . . . . 59 . . . 6043 1 658 . 1 1 61 61 LYS CB C 13 33.387 0.07 . 1 . . . . 59 . . . 6043 1 659 . 1 1 61 61 LYS HB2 H 1 1.84273 0.005 . 1 . . . . 59 . . . 6043 1 660 . 1 1 61 61 LYS HB3 H 1 1.68273 0.005 . 1 . . . . 59 . . . 6043 1 661 . 1 1 62 62 ILE N N 15 123.743 0.05 . 1 . . . . 60 . . . 6043 1 662 . 1 1 62 62 ILE H H 1 8.32873 0.005 . 1 . . . . 60 . . . 6043 1 663 . 1 1 62 62 ILE CA C 13 62.477 0.07 . 1 . . . . 60 . . . 6043 1 664 . 1 1 62 62 ILE HA H 1 3.92373 0.005 . 1 . . . . 60 . . . 6043 1 665 . 1 1 62 62 ILE C C 13 176.617 0.07 . 1 . . . . 60 . . . 6043 1 666 . 1 1 62 62 ILE CB C 13 37.807 0.07 . 1 . . . . 60 . . . 6043 1 667 . 1 1 62 62 ILE HB H 1 1.63473 0.005 . 1 . . . . 60 . . . 6043 1 668 . 1 1 62 62 ILE CG1 C 13 28.075 0.07 . 1 . . . . 60 . . . 6043 1 669 . 1 1 62 62 ILE HG12 H 1 1.39373 0.005 . 1 . . . . 60 . . . 6043 1 670 . 1 1 62 62 ILE HG13 H 1 0.98873 0.005 . 1 . . . . 60 . . . 6043 1 671 . 1 1 62 62 ILE CG2 C 13 16.144 0.07 . 1 . . . . 60 . . . 6043 1 672 . 1 1 62 62 ILE HG21 H 1 0.76673 0.005 . 1 . . . . 60 . . . 6043 1 673 . 1 1 62 62 ILE HG22 H 1 0.76673 0.005 . 1 . . . . 60 . . . 6043 1 674 . 1 1 62 62 ILE HG23 H 1 0.76673 0.005 . 1 . . . . 60 . . . 6043 1 675 . 1 1 62 62 ILE CD1 C 13 13.07 0.07 . 1 . . . . 60 . . . 6043 1 676 . 1 1 62 62 ILE HD11 H 1 0.66073 0.005 . 1 . . . . 60 . . . 6043 1 677 . 1 1 62 62 ILE HD12 H 1 0.66073 0.005 . 1 . . . . 60 . . . 6043 1 678 . 1 1 62 62 ILE HD13 H 1 0.66073 0.005 . 1 . . . . 60 . . . 6043 1 679 . 1 1 63 63 ASN N N 15 115.323 0.05 . 1 . . . . 61 . . . 6043 1 680 . 1 1 63 63 ASN H H 1 8.49173 0.005 . 1 . . . . 61 . . . 6043 1 681 . 1 1 63 63 ASN CA C 13 56.317 0.07 . 1 . . . . 61 . . . 6043 1 682 . 1 1 63 63 ASN HA H 1 4.41673 0.005 . 1 . . . . 61 . . . 6043 1 683 . 1 1 63 63 ASN C C 13 174.017 0.07 . 1 . . . . 61 . . . 6043 1 684 . 1 1 63 63 ASN CB C 13 36.917 0.07 . 1 . . . . 61 . . . 6043 1 685 . 1 1 63 63 ASN HB2 H 1 3.50273 0.005 . 1 . . . . 61 . . . 6043 1 686 . 1 1 63 63 ASN HB3 H 1 3.11173 0.005 . 1 . . . . 61 . . . 6043 1 687 . 1 1 63 63 ASN ND2 N 15 112.37 0.05 . 1 . . . . 61 . . . 6043 1 688 . 1 1 63 63 ASN HD21 H 1 7.62973 0.005 . 1 . . . . 61 . . . 6043 1 689 . 1 1 63 63 ASN HD22 H 1 7.10073 0.005 . 1 . . . . 61 . . . 6043 1 690 . 1 1 64 64 GLU N N 15 119.503 0.05 . 1 . . . . 62 . . . 6043 1 691 . 1 1 64 64 GLU H H 1 7.68273 0.005 . 1 . . . . 62 . . . 6043 1 692 . 1 1 64 64 GLU CA C 13 55.757 0.07 . 1 . . . . 62 . . . 6043 1 693 . 1 1 64 64 GLU HA H 1 4.61873 0.005 . 1 . . . . 62 . . . 6043 1 694 . 1 1 64 64 GLU C C 13 175.997 0.07 . 1 . . . . 62 . . . 6043 1 695 . 1 1 64 64 GLU CB C 13 32.067 0.07 . 1 . . . . 62 . . . 6043 1 696 . 1 1 64 64 GLU HB2 H 1 2.26673 0.005 . 1 . . . . 62 . . . 6043 1 697 . 1 1 64 64 GLU HB3 H 1 2.01573 0.005 . 1 . . . . 62 . . . 6043 1 698 . 1 1 64 64 GLU CG C 13 36.391 0.07 . 1 . . . . 62 . . . 6043 1 699 . 1 1 64 64 GLU HG2 H 1 2.34273 0.005 . 1 . . . . 62 . . . 6043 1 700 . 1 1 64 64 GLU HG3 H 1 2.34273 0.005 . 1 . . . . 62 . . . 6043 1 701 . 1 1 65 65 ASN N N 15 122.523 0.05 . 1 . . . . 63 . . . 6043 1 702 . 1 1 65 65 ASN H H 1 8.64973 0.005 . 1 . . . . 63 . . . 6043 1 703 . 1 1 65 65 ASN CA C 13 53.347 0.07 . 1 . . . . 63 . . . 6043 1 704 . 1 1 65 65 ASN HA H 1 5.27773 0.005 . 1 . . . . 63 . . . 6043 1 705 . 1 1 65 65 ASN C C 13 175.147 0.07 . 1 . . . . 63 . . . 6043 1 706 . 1 1 65 65 ASN CB C 13 38.247 0.07 . 1 . . . . 63 . . . 6043 1 707 . 1 1 65 65 ASN HB2 H 1 2.80073 0.005 . 1 . . . . 63 . . . 6043 1 708 . 1 1 65 65 ASN HB3 H 1 2.57673 0.005 . 1 . . . . 63 . . . 6043 1 709 . 1 1 65 65 ASN ND2 N 15 108.46 0.05 . 1 . . . . 63 . . . 6043 1 710 . 1 1 65 65 ASN HD21 H 1 7.21473 0.005 . 1 . . . . 63 . . . 6043 1 711 . 1 1 65 65 ASN HD22 H 1 6.56373 0.005 . 1 . . . . 63 . . . 6043 1 712 . 1 1 66 66 TYR N N 15 124.323 0.05 . 1 . . . . 64 . . . 6043 1 713 . 1 1 66 66 TYR H H 1 8.77873 0.005 . 1 . . . . 64 . . . 6043 1 714 . 1 1 66 66 TYR CA C 13 58.567 0.07 . 1 . . . . 64 . . . 6043 1 715 . 1 1 66 66 TYR HA H 1 4.78473 0.005 . 1 . . . . 64 . . . 6043 1 716 . 1 1 66 66 TYR C C 13 173.057 0.07 . 1 . . . . 64 . . . 6043 1 717 . 1 1 66 66 TYR CB C 13 43.057 0.07 . 1 . . . . 64 . . . 6043 1 718 . 1 1 66 66 TYR HB2 H 1 2.93073 0.005 . 1 . . . . 64 . . . 6043 1 719 . 1 1 66 66 TYR HB3 H 1 2.87973 0.005 . 1 . . . . 64 . . . 6043 1 720 . 1 1 66 66 TYR CD1 C 13 130.737 0.07 . 1 . . . . 64 . . . 6043 1 721 . 1 1 66 66 TYR HD1 H 1 6.93573 0.005 . 1 . . . . 64 . . . 6043 1 722 . 1 1 66 66 TYR CD2 C 13 130.737 0.07 . 1 . . . . 64 . . . 6043 1 723 . 1 1 66 66 TYR HD2 H 1 6.93573 0.005 . 1 . . . . 64 . . . 6043 1 724 . 1 1 66 66 TYR CE1 C 13 116.497 0.07 . 1 . . . . 64 . . . 6043 1 725 . 1 1 66 66 TYR HE1 H 1 6.47973 0.005 . 1 . . . . 64 . . . 6043 1 726 . 1 1 66 66 TYR CE2 C 13 116.497 0.07 . 1 . . . . 64 . . . 6043 1 727 . 1 1 66 66 TYR HE2 H 1 6.47973 0.005 . 1 . . . . 64 . . . 6043 1 728 . 1 1 67 67 VAL N N 15 127.423 0.05 . 1 . . . . 65 . . . 6043 1 729 . 1 1 67 67 VAL H H 1 7.65973 0.005 . 1 . . . . 65 . . . 6043 1 730 . 1 1 67 67 VAL CA C 13 61.517 0.07 . 1 . . . . 65 . . . 6043 1 731 . 1 1 67 67 VAL HA H 1 4.44173 0.005 . 1 . . . . 65 . . . 6043 1 732 . 1 1 67 67 VAL C C 13 173.767 0.07 . 1 . . . . 65 . . . 6043 1 733 . 1 1 67 67 VAL CB C 13 32.467 0.07 . 1 . . . . 65 . . . 6043 1 734 . 1 1 67 67 VAL HB H 1 1.70173 0.005 . 1 . . . . 65 . . . 6043 1 735 . 1 1 67 67 VAL CG1 C 13 20.716 0.07 . 1 . . . . 65 . . . 6043 1 736 . 1 1 67 67 VAL HG11 H 1 0.83073 0.005 . 1 . . . . 65 . . . 6043 1 737 . 1 1 67 67 VAL HG12 H 1 0.83073 0.005 . 1 . . . . 65 . . . 6043 1 738 . 1 1 67 67 VAL HG13 H 1 0.83073 0.005 . 1 . . . . 65 . . . 6043 1 739 . 1 1 67 67 VAL CG2 C 13 20.711 0.07 . 1 . . . . 65 . . . 6043 1 740 . 1 1 67 67 VAL HG21 H 1 0.60273 0.005 . 1 . . . . 65 . . . 6043 1 741 . 1 1 67 67 VAL HG22 H 1 0.60273 0.005 . 1 . . . . 65 . . . 6043 1 742 . 1 1 67 67 VAL HG23 H 1 0.60273 0.005 . 1 . . . . 65 . . . 6043 1 743 . 1 1 68 68 LEU N N 15 110.993 0.05 . 1 . . . . 66 . . . 6043 1 744 . 1 1 68 68 LEU H H 1 9.16273 0.005 . 1 . . . . 66 . . . 6043 1 745 . 1 1 68 68 LEU CA C 13 52.997 0.07 . 1 . . . . 66 . . . 6043 1 746 . 1 1 68 68 LEU HA H 1 4.28373 0.005 . 1 . . . . 66 . . . 6043 1 747 . 1 1 68 68 LEU C C 13 175.527 0.07 . 1 . . . . 66 . . . 6043 1 748 . 1 1 68 68 LEU CB C 13 45.537 0.07 . 1 . . . . 66 . . . 6043 1 749 . 1 1 68 68 LEU HB2 H 1 1.96573 0.005 . 1 . . . . 66 . . . 6043 1 750 . 1 1 68 68 LEU HB3 H 1 1.03073 0.005 . 1 . . . . 66 . . . 6043 1 751 . 1 1 68 68 LEU CG C 13 26.368 0.07 . 1 . . . . 66 . . . 6043 1 752 . 1 1 68 68 LEU HG H 1 0.25573 0.005 . 1 . . . . 66 . . . 6043 1 753 . 1 1 68 68 LEU CD1 C 13 26.823 0.07 . 1 . . . . 66 . . . 6043 1 754 . 1 1 68 68 LEU HD11 H 1 0.93973 0.005 . 1 . . . . 66 . . . 6043 1 755 . 1 1 68 68 LEU HD12 H 1 0.93973 0.005 . 1 . . . . 66 . . . 6043 1 756 . 1 1 68 68 LEU HD13 H 1 0.93973 0.005 . 1 . . . . 66 . . . 6043 1 757 . 1 1 68 68 LEU CD2 C 13 26.823 0.07 . 1 . . . . 66 . . . 6043 1 758 . 1 1 68 68 LEU HD21 H 1 0.25773 0.005 . 1 . . . . 66 . . . 6043 1 759 . 1 1 68 68 LEU HD22 H 1 0.25773 0.005 . 1 . . . . 66 . . . 6043 1 760 . 1 1 68 68 LEU HD23 H 1 0.25773 0.005 . 1 . . . . 66 . . . 6043 1 761 . 1 1 69 69 THR N N 15 123.213 0.05 . 1 . . . . 67 . . . 6043 1 762 . 1 1 69 69 THR H H 1 8.38273 0.005 . 1 . . . . 67 . . . 6043 1 763 . 1 1 69 69 THR CA C 13 62.417 0.07 . 1 . . . . 67 . . . 6043 1 764 . 1 1 69 69 THR HA H 1 4.58673 0.005 . 1 . . . . 67 . . . 6043 1 765 . 1 1 69 69 THR C C 13 174.627 0.07 . 1 . . . . 67 . . . 6043 1 766 . 1 1 69 69 THR CB C 13 68.657 0.07 . 1 . . . . 67 . . . 6043 1 767 . 1 1 69 69 THR HB H 1 3.88273 0.005 . 1 . . . . 67 . . . 6043 1 768 . 1 1 69 69 THR CG2 C 13 20.722 0.07 . 1 . . . . 67 . . . 6043 1 769 . 1 1 69 69 THR HG21 H 1 0.92573 0.005 . 1 . . . . 67 . . . 6043 1 770 . 1 1 69 69 THR HG22 H 1 0.92573 0.005 . 1 . . . . 67 . . . 6043 1 771 . 1 1 69 69 THR HG23 H 1 0.92573 0.005 . 1 . . . . 67 . . . 6043 1 772 . 1 1 70 70 VAL N N 15 120.683 0.05 . 1 . . . . 68 . . . 6043 1 773 . 1 1 70 70 VAL H H 1 8.14973 0.005 . 1 . . . . 68 . . . 6043 1 774 . 1 1 70 70 VAL CA C 13 59.707 0.07 . 1 . . . . 68 . . . 6043 1 775 . 1 1 70 70 VAL HA H 1 4.31773 0.005 . 1 . . . . 68 . . . 6043 1 776 . 1 1 70 70 VAL C C 13 175.747 0.07 . 1 . . . . 68 . . . 6043 1 777 . 1 1 70 70 VAL CB C 13 32.397 0.07 . 1 . . . . 68 . . . 6043 1 778 . 1 1 70 70 VAL HB H 1 1.74273 0.005 . 1 . . . . 68 . . . 6043 1 779 . 1 1 70 70 VAL CG1 C 13 19.195 0.07 . 1 . . . . 68 . . . 6043 1 780 . 1 1 70 70 VAL HG11 H 1 0.63073 0.005 . 1 . . . . 68 . . . 6043 1 781 . 1 1 70 70 VAL HG12 H 1 0.63073 0.005 . 1 . . . . 68 . . . 6043 1 782 . 1 1 70 70 VAL HG13 H 1 0.63073 0.005 . 1 . . . . 68 . . . 6043 1 783 . 1 1 70 70 VAL CG2 C 13 22.711 0.07 . 1 . . . . 68 . . . 6043 1 784 . 1 1 70 70 VAL HG21 H 1 0.27873 0.005 . 1 . . . . 68 . . . 6043 1 785 . 1 1 70 70 VAL HG22 H 1 0.27873 0.005 . 1 . . . . 68 . . . 6043 1 786 . 1 1 70 70 VAL HG23 H 1 0.27873 0.005 . 1 . . . . 68 . . . 6043 1 787 . 1 1 71 71 THR N N 15 116.103 0.05 . 1 . . . . 69 . . . 6043 1 788 . 1 1 71 71 THR H H 1 8.64973 0.005 . 1 . . . . 69 . . . 6043 1 789 . 1 1 71 71 THR CA C 13 63.147 0.07 . 1 . . . . 69 . . . 6043 1 790 . 1 1 71 71 THR HA H 1 4.22173 0.005 . 1 . . . . 69 . . . 6043 1 791 . 1 1 71 71 THR C C 13 174.167 0.07 . 1 . . . . 69 . . . 6043 1 792 . 1 1 71 71 THR CB C 13 70.057 0.07 . 1 . . . . 69 . . . 6043 1 793 . 1 1 71 71 THR HB H 1 4.13173 0.005 . 1 . . . . 69 . . . 6043 1 794 . 1 1 71 71 THR CG2 C 13 22.024 0.07 . 1 . . . . 69 . . . 6043 1 795 . 1 1 71 71 THR HG21 H 1 1.11973 0.005 . 1 . . . . 69 . . . 6043 1 796 . 1 1 71 71 THR HG22 H 1 1.11973 0.005 . 1 . . . . 69 . . . 6043 1 797 . 1 1 71 71 THR HG23 H 1 1.11973 0.005 . 1 . . . . 69 . . . 6043 1 798 . 1 1 72 72 GLN N N 15 120.373 0.05 . 1 . . . . 70 . . . 6043 1 799 . 1 1 72 72 GLN H H 1 7.82173 0.005 . 1 . . . . 70 . . . 6043 1 800 . 1 1 72 72 GLN CA C 13 52.987 0.07 . 1 . . . . 70 . . . 6043 1 801 . 1 1 72 72 GLN HA H 1 4.78973 0.005 . 1 . . . . 70 . . . 6043 1 802 . 1 1 72 72 GLN C C 13 174.587 0.07 . 1 . . . . 70 . . . 6043 1 803 . 1 1 72 72 GLN CB C 13 28.777 0.07 . 1 . . . . 70 . . . 6043 1 804 . 1 1 72 72 GLN HB2 H 1 2.06273 0.005 . 1 . . . . 70 . . . 6043 1 805 . 1 1 72 72 GLN HB3 H 1 1.93573 0.005 . 1 . . . . 70 . . . 6043 1 806 . 1 1 72 72 GLN CG C 13 32.686 0.07 . 1 . . . . 70 . . . 6043 1 807 . 1 1 72 72 GLN HG2 H 1 2.33173 0.005 . 1 . . . . 70 . . . 6043 1 808 . 1 1 72 72 GLN HG3 H 1 2.33173 0.005 . 1 . . . . 70 . . . 6043 1 809 . 1 1 72 72 GLN NE2 N 15 110.866 0.05 . 1 . . . . 70 . . . 6043 1 810 . 1 1 72 72 GLN HE21 H 1 7.44273 0.005 . 1 . . . . 70 . . . 6043 1 811 . 1 1 72 72 GLN HE22 H 1 6.81673 0.005 . 1 . . . . 70 . . . 6043 1 812 . 1 1 73 73 PRO CA C 13 62.797 0.07 . 1 . . . . 71 . . . 6043 1 813 . 1 1 73 73 PRO HA H 1 4.29873 0.005 . 1 . . . . 71 . . . 6043 1 814 . 1 1 73 73 PRO C C 13 174.997 0.07 . 1 . . . . 71 . . . 6043 1 815 . 1 1 73 73 PRO CB C 13 32.747 0.07 . 1 . . . . 71 . . . 6043 1 816 . 1 1 73 73 PRO HB2 H 1 2.32473 0.005 . 1 . . . . 71 . . . 6043 1 817 . 1 1 73 73 PRO HB3 H 1 2.03973 0.005 . 1 . . . . 71 . . . 6043 1 818 . 1 1 73 73 PRO CG C 13 27.616 0.07 . 1 . . . . 71 . . . 6043 1 819 . 1 1 73 73 PRO HG2 H 1 2.14573 0.005 . 1 . . . . 71 . . . 6043 1 820 . 1 1 73 73 PRO HG3 H 1 1.92873 0.005 . 1 . . . . 71 . . . 6043 1 821 . 1 1 73 73 PRO CD C 13 51.397 0.07 . 1 . . . . 71 . . . 6043 1 822 . 1 1 73 73 PRO HD2 H 1 4.00273 0.005 . 1 . . . . 71 . . . 6043 1 823 . 1 1 73 73 PRO HD3 H 1 3.75773 0.005 . 1 . . . . 71 . . . 6043 1 824 . 1 1 74 74 GLY N N 15 106.683 0.05 . 1 . . . . 72 . . . 6043 1 825 . 1 1 74 74 GLY H H 1 8.82073 0.005 . 1 . . . . 72 . . . 6043 1 826 . 1 1 74 74 GLY CA C 13 43.867 0.07 . 1 . . . . 72 . . . 6043 1 827 . 1 1 74 74 GLY HA2 H 1 4.59673 0.005 . 1 . . . . 72 . . . 6043 1 828 . 1 1 74 74 GLY HA3 H 1 3.59573 0.005 . 1 . . . . 72 . . . 6043 1 829 . 1 1 74 74 GLY C C 13 175.027 0.07 . 1 . . . . 72 . . . 6043 1 830 . 1 1 75 75 ALA N N 15 123.033 0.05 . 1 . . . . 73 . . . 6043 1 831 . 1 1 75 75 ALA H H 1 9.83573 0.005 . 1 . . . . 73 . . . 6043 1 832 . 1 1 75 75 ALA CA C 13 49.917 0.07 . 1 . . . . 73 . . . 6043 1 833 . 1 1 75 75 ALA HA H 1 5.77673 0.005 . 1 . . . . 73 . . . 6043 1 834 . 1 1 75 75 ALA C C 13 175.747 0.07 . 1 . . . . 73 . . . 6043 1 835 . 1 1 75 75 ALA CB C 13 21.077 0.07 . 1 . . . . 73 . . . 6043 1 836 . 1 1 75 75 ALA HB1 H 1 1.15073 0.005 . 1 . . . . 73 . . . 6043 1 837 . 1 1 75 75 ALA HB2 H 1 1.15073 0.005 . 1 . . . . 73 . . . 6043 1 838 . 1 1 75 75 ALA HB3 H 1 1.15073 0.005 . 1 . . . . 73 . . . 6043 1 839 . 1 1 76 76 TYR N N 15 118.903 0.05 . 1 . . . . 74 . . . 6043 1 840 . 1 1 76 76 TYR H H 1 9.50673 0.005 . 1 . . . . 74 . . . 6043 1 841 . 1 1 76 76 TYR CA C 13 55.787 0.07 . 1 . . . . 74 . . . 6043 1 842 . 1 1 76 76 TYR HA H 1 5.22773 0.005 . 1 . . . . 74 . . . 6043 1 843 . 1 1 76 76 TYR C C 13 174.017 0.07 . 1 . . . . 74 . . . 6043 1 844 . 1 1 76 76 TYR CB C 13 40.427 0.07 . 1 . . . . 74 . . . 6043 1 845 . 1 1 76 76 TYR HB2 H 1 3.34473 0.005 . 1 . . . . 74 . . . 6043 1 846 . 1 1 76 76 TYR HB3 H 1 2.49373 0.005 . 1 . . . . 74 . . . 6043 1 847 . 1 1 76 76 TYR CD1 C 13 131.167 0.07 . 1 . . . . 74 . . . 6043 1 848 . 1 1 76 76 TYR HD1 H 1 7.15773 0.005 . 1 . . . . 74 . . . 6043 1 849 . 1 1 76 76 TYR CD2 C 13 131.167 0.07 . 1 . . . . 74 . . . 6043 1 850 . 1 1 76 76 TYR HD2 H 1 7.15773 0.005 . 1 . . . . 74 . . . 6043 1 851 . 1 1 76 76 TYR CE1 C 13 116.337 0.07 . 1 . . . . 74 . . . 6043 1 852 . 1 1 76 76 TYR HE1 H 1 6.78773 0.005 . 1 . . . . 74 . . . 6043 1 853 . 1 1 76 76 TYR CE2 C 13 116.337 0.07 . 1 . . . . 74 . . . 6043 1 854 . 1 1 76 76 TYR HE2 H 1 6.78773 0.005 . 1 . . . . 74 . . . 6043 1 855 . 1 1 77 77 LEU N N 15 125.893 0.05 . 1 . . . . 75 . . . 6043 1 856 . 1 1 77 77 LEU H H 1 8.81873 0.005 . 1 . . . . 75 . . . 6043 1 857 . 1 1 77 77 LEU CA C 13 53.957 0.07 . 1 . . . . 75 . . . 6043 1 858 . 1 1 77 77 LEU HA H 1 5.32773 0.005 . 1 . . . . 75 . . . 6043 1 859 . 1 1 77 77 LEU C C 13 174.487 0.07 . 1 . . . . 75 . . . 6043 1 860 . 1 1 77 77 LEU CB C 13 44.117 0.07 . 1 . . . . 75 . . . 6043 1 861 . 1 1 77 77 LEU HB2 H 1 2.15873 0.005 . 1 . . . . 75 . . . 6043 1 862 . 1 1 77 77 LEU HB3 H 1 1.13073 0.005 . 1 . . . . 75 . . . 6043 1 863 . 1 1 77 77 LEU CG C 13 27.967 0.07 . 1 . . . . 75 . . . 6043 1 864 . 1 1 77 77 LEU HG H 1 1.67573 0.005 . 1 . . . . 75 . . . 6043 1 865 . 1 1 77 77 LEU CD1 C 13 25.602 0.07 . 1 . . . . 75 . . . 6043 1 866 . 1 1 77 77 LEU HD11 H 1 1.05873 0.005 . 1 . . . . 75 . . . 6043 1 867 . 1 1 77 77 LEU HD12 H 1 1.05873 0.005 . 1 . . . . 75 . . . 6043 1 868 . 1 1 77 77 LEU HD13 H 1 1.05873 0.005 . 1 . . . . 75 . . . 6043 1 869 . 1 1 77 77 LEU CD2 C 13 26.397 0.07 . 1 . . . . 75 . . . 6043 1 870 . 1 1 77 77 LEU HD21 H 1 0.92173 0.005 . 1 . . . . 75 . . . 6043 1 871 . 1 1 77 77 LEU HD22 H 1 0.92173 0.005 . 1 . . . . 75 . . . 6043 1 872 . 1 1 77 77 LEU HD23 H 1 0.92173 0.005 . 1 . . . . 75 . . . 6043 1 873 . 1 1 78 78 VAL N N 15 118.473 0.05 . 1 . . . . 76 . . . 6043 1 874 . 1 1 78 78 VAL H H 1 8.69573 0.005 . 1 . . . . 76 . . . 6043 1 875 . 1 1 78 78 VAL CA C 13 57.817 0.07 . 1 . . . . 76 . . . 6043 1 876 . 1 1 78 78 VAL HA H 1 4.84473 0.005 . 1 . . . . 76 . . . 6043 1 877 . 1 1 78 78 VAL C C 13 173.267 0.07 . 1 . . . . 76 . . . 6043 1 878 . 1 1 78 78 VAL CB C 13 33.847 0.07 . 1 . . . . 76 . . . 6043 1 879 . 1 1 78 78 VAL HB H 1 1.75873 0.005 . 1 . . . . 76 . . . 6043 1 880 . 1 1 78 78 VAL CG1 C 13 21.839 0.07 . 1 . . . . 76 . . . 6043 1 881 . 1 1 78 78 VAL HG11 H 1 0.66773 0.005 . 1 . . . . 76 . . . 6043 1 882 . 1 1 78 78 VAL HG12 H 1 0.66773 0.005 . 1 . . . . 76 . . . 6043 1 883 . 1 1 78 78 VAL HG13 H 1 0.66773 0.005 . 1 . . . . 76 . . . 6043 1 884 . 1 1 78 78 VAL CG2 C 13 19.474 0.07 . 1 . . . . 76 . . . 6043 1 885 . 1 1 78 78 VAL HG21 H 1 0.33173 0.005 . 1 . . . . 76 . . . 6043 1 886 . 1 1 78 78 VAL HG22 H 1 0.33173 0.005 . 1 . . . . 76 . . . 6043 1 887 . 1 1 78 78 VAL HG23 H 1 0.33173 0.005 . 1 . . . . 76 . . . 6043 1 888 . 1 1 79 79 LYS N N 15 114.573 0.05 . 1 . . . . 77 . . . 6043 1 889 . 1 1 79 79 LYS H H 1 8.90573 0.005 . 1 . . . . 77 . . . 6043 1 890 . 1 1 79 79 LYS CA C 13 52.987 0.07 . 1 . . . . 77 . . . 6043 1 891 . 1 1 79 79 LYS HA H 1 5.72273 0.005 . 1 . . . . 77 . . . 6043 1 892 . 1 1 79 79 LYS C C 13 173.857 0.07 . 1 . . . . 77 . . . 6043 1 893 . 1 1 79 79 LYS CB C 13 37.877 0.07 . 1 . . . . 77 . . . 6043 1 894 . 1 1 79 79 LYS HB2 H 1 1.90373 0.005 . 1 . . . . 77 . . . 6043 1 895 . 1 1 79 79 LYS HB3 H 1 1.54473 0.005 . 1 . . . . 77 . . . 6043 1 896 . 1 1 80 80 CYS N N 15 123.553 0.05 . 1 . . . . 78 . . . 6043 1 897 . 1 1 80 80 CYS H H 1 7.38873 0.005 . 1 . . . . 78 . . . 6043 1 898 . 1 1 80 80 CYS CA C 13 58.517 0.07 . 1 . . . . 78 . . . 6043 1 899 . 1 1 80 80 CYS HA H 1 5.05973 0.005 . 1 . . . . 78 . . . 6043 1 900 . 1 1 80 80 CYS C C 13 178.107 0.07 . 1 . . . . 78 . . . 6043 1 901 . 1 1 80 80 CYS CB C 13 32.877 0.07 . 1 . . . . 78 . . . 6043 1 902 . 1 1 80 80 CYS HB2 H 1 3.13573 0.005 . 1 . . . . 78 . . . 6043 1 903 . 1 1 80 80 CYS HB3 H 1 2.77273 0.005 . 1 . . . . 78 . . . 6043 1 904 . 1 1 81 81 THR N N 15 125.273 0.05 . 1 . . . . 79 . . . 6043 1 905 . 1 1 81 81 THR H H 1 9.58173 0.005 . 1 . . . . 79 . . . 6043 1 906 . 1 1 81 81 THR CA C 13 64.827 0.07 . 1 . . . . 79 . . . 6043 1 907 . 1 1 81 81 THR HA H 1 4.31573 0.005 . 1 . . . . 79 . . . 6043 1 908 . 1 1 81 81 THR C C 13 175.837 0.07 . 1 . . . . 79 . . . 6043 1 909 . 1 1 81 81 THR CB C 13 70.477 0.07 . 1 . . . . 79 . . . 6043 1 910 . 1 1 81 81 THR HB H 1 3.72673 0.005 . 1 . . . . 79 . . . 6043 1 911 . 1 1 81 81 THR CG2 C 13 22.576 0.07 . 1 . . . . 79 . . . 6043 1 912 . 1 1 81 81 THR HG21 H 1 1.19873 0.005 . 1 . . . . 79 . . . 6043 1 913 . 1 1 81 81 THR HG22 H 1 1.19873 0.005 . 1 . . . . 79 . . . 6043 1 914 . 1 1 81 81 THR HG23 H 1 1.19873 0.005 . 1 . . . . 79 . . . 6043 1 915 . 1 1 82 82 PRO CA C 13 65.447 0.07 . 1 . . . . 80 . . . 6043 1 916 . 1 1 82 82 PRO C C 13 179.537 0.07 . 1 . . . . 80 . . . 6043 1 917 . 1 1 83 83 HIS N N 15 116.143 0.05 . 1 . . . . 81 . . . 6043 1 918 . 1 1 83 83 HIS H H 1 8.22973 0.005 . 1 . . . . 81 . . . 6043 1 919 . 1 1 83 83 HIS CA C 13 56.877 0.07 . 1 . . . . 81 . . . 6043 1 920 . 1 1 83 83 HIS HA H 1 5.14773 0.005 . 1 . . . . 81 . . . 6043 1 921 . 1 1 83 83 HIS C C 13 177.127 0.07 . 1 . . . . 81 . . . 6043 1 922 . 1 1 83 83 HIS CB C 13 32.627 0.07 . 1 . . . . 81 . . . 6043 1 923 . 1 1 83 83 HIS HB2 H 1 3.86873 0.005 . 1 . . . . 81 . . . 6043 1 924 . 1 1 83 83 HIS HB3 H 1 3.41373 0.005 . 1 . . . . 81 . . . 6043 1 925 . 1 1 83 83 HIS HD2 H 1 6.98573 0.005 . 1 . . . . 81 . . . 6043 1 926 . 1 1 83 83 HIS HE1 H 1 8.22773 0.005 . 1 . . . . 81 . . . 6043 1 927 . 1 1 84 84 TYR N N 15 127.973 0.05 . 1 . . . . 82 . . . 6043 1 928 . 1 1 84 84 TYR H H 1 8.19873 0.005 . 1 . . . . 82 . . . 6043 1 929 . 1 1 84 84 TYR CA C 13 60.857 0.07 . 1 . . . . 82 . . . 6043 1 930 . 1 1 84 84 TYR HA H 1 4.39773 0.005 . 1 . . . . 82 . . . 6043 1 931 . 1 1 84 84 TYR C C 13 177.707 0.07 . 1 . . . . 82 . . . 6043 1 932 . 1 1 84 84 TYR CB C 13 39.067 0.07 . 1 . . . . 82 . . . 6043 1 933 . 1 1 84 84 TYR HB2 H 1 3.70773 0.005 . 1 . . . . 82 . . . 6043 1 934 . 1 1 84 84 TYR HB3 H 1 2.97473 0.005 . 1 . . . . 82 . . . 6043 1 935 . 1 1 84 84 TYR CD1 C 13 131.507 0.07 . 1 . . . . 82 . . . 6043 1 936 . 1 1 84 84 TYR HD1 H 1 7.05773 0.005 . 1 . . . . 82 . . . 6043 1 937 . 1 1 84 84 TYR CD2 C 13 131.507 0.07 . 1 . . . . 82 . . . 6043 1 938 . 1 1 84 84 TYR HD2 H 1 7.05773 0.005 . 1 . . . . 82 . . . 6043 1 939 . 1 1 84 84 TYR CE1 C 13 116.477 0.07 . 1 . . . . 82 . . . 6043 1 940 . 1 1 84 84 TYR HE1 H 1 6.64573 0.005 . 1 . . . . 82 . . . 6043 1 941 . 1 1 84 84 TYR CE2 C 13 116.477 0.07 . 1 . . . . 82 . . . 6043 1 942 . 1 1 84 84 TYR HE2 H 1 6.64573 0.005 . 1 . . . . 82 . . . 6043 1 943 . 1 1 85 85 ALA N N 15 115.563 0.05 . 1 . . . . 83 . . . 6043 1 944 . 1 1 85 85 ALA H H 1 8.50373 0.005 . 1 . . . . 83 . . . 6043 1 945 . 1 1 85 85 ALA CA C 13 53.717 0.07 . 1 . . . . 83 . . . 6043 1 946 . 1 1 85 85 ALA HA H 1 3.79173 0.005 . 1 . . . . 83 . . . 6043 1 947 . 1 1 85 85 ALA C C 13 177.977 0.07 . 1 . . . . 83 . . . 6043 1 948 . 1 1 85 85 ALA CB C 13 17.917 0.07 . 1 . . . . 83 . . . 6043 1 949 . 1 1 85 85 ALA HB1 H 1 1.46173 0.005 . 1 . . . . 83 . . . 6043 1 950 . 1 1 85 85 ALA HB2 H 1 1.46173 0.005 . 1 . . . . 83 . . . 6043 1 951 . 1 1 85 85 ALA HB3 H 1 1.46173 0.005 . 1 . . . . 83 . . . 6043 1 952 . 1 1 86 86 MET N N 15 113.413 0.05 . 1 . . . . 84 . . . 6043 1 953 . 1 1 86 86 MET H H 1 7.64173 0.005 . 1 . . . . 84 . . . 6043 1 954 . 1 1 86 86 MET CA C 13 55.427 0.07 . 1 . . . . 84 . . . 6043 1 955 . 1 1 86 86 MET HA H 1 4.48173 0.005 . 1 . . . . 84 . . . 6043 1 956 . 1 1 86 86 MET C C 13 175.617 0.07 . 1 . . . . 84 . . . 6043 1 957 . 1 1 86 86 MET CB C 13 33.227 0.07 . 1 . . . . 84 . . . 6043 1 958 . 1 1 86 86 MET HB2 H 1 2.49073 0.005 . 1 . . . . 84 . . . 6043 1 959 . 1 1 86 86 MET HB3 H 1 2.06873 0.005 . 1 . . . . 84 . . . 6043 1 960 . 1 1 86 86 MET CG C 13 33.162 0.07 . 1 . . . . 84 . . . 6043 1 961 . 1 1 86 86 MET HG2 H 1 2.66873 0.005 . 1 . . . . 84 . . . 6043 1 962 . 1 1 86 86 MET HG3 H 1 2.66873 0.005 . 1 . . . . 84 . . . 6043 1 963 . 1 1 87 87 GLY N N 15 105.283 0.05 . 1 . . . . 85 . . . 6043 1 964 . 1 1 87 87 GLY H H 1 8.36373 0.005 . 1 . . . . 85 . . . 6043 1 965 . 1 1 87 87 GLY CA C 13 45.477 0.07 . 1 . . . . 85 . . . 6043 1 966 . 1 1 87 87 GLY HA2 H 1 4.21373 0.005 . 1 . . . . 85 . . . 6043 1 967 . 1 1 87 87 GLY HA3 H 1 3.27673 0.005 . 1 . . . . 85 . . . 6043 1 968 . 1 1 87 87 GLY C C 13 173.187 0.07 . 1 . . . . 85 . . . 6043 1 969 . 1 1 88 88 MET N N 15 121.853 0.05 . 1 . . . . 86 . . . 6043 1 970 . 1 1 88 88 MET H H 1 7.34373 0.005 . 1 . . . . 86 . . . 6043 1 971 . 1 1 88 88 MET CA C 13 58.787 0.07 . 1 . . . . 86 . . . 6043 1 972 . 1 1 88 88 MET HA H 1 3.98273 0.005 . 1 . . . . 86 . . . 6043 1 973 . 1 1 88 88 MET C C 13 173.117 0.07 . 1 . . . . 86 . . . 6043 1 974 . 1 1 88 88 MET CB C 13 31.397 0.07 . 1 . . . . 86 . . . 6043 1 975 . 1 1 88 88 MET HB2 H 1 2.41473 0.005 . 1 . . . . 86 . . . 6043 1 976 . 1 1 88 88 MET HB3 H 1 2.39873 0.005 . 1 . . . . 86 . . . 6043 1 977 . 1 1 88 88 MET HG2 H 1 2.41473 0.005 . 1 . . . . 86 . . . 6043 1 978 . 1 1 88 88 MET HG3 H 1 2.41473 0.005 . 1 . . . . 86 . . . 6043 1 979 . 1 1 89 89 ILE N N 15 119.353 0.05 . 1 . . . . 87 . . . 6043 1 980 . 1 1 89 89 ILE H H 1 7.55173 0.005 . 1 . . . . 87 . . . 6043 1 981 . 1 1 89 89 ILE CA C 13 58.737 0.07 . 1 . . . . 87 . . . 6043 1 982 . 1 1 89 89 ILE HA H 1 5.65273 0.005 . 1 . . . . 87 . . . 6043 1 983 . 1 1 89 89 ILE C C 13 174.457 0.07 . 1 . . . . 87 . . . 6043 1 984 . 1 1 89 89 ILE CB C 13 45.157 0.07 . 1 . . . . 87 . . . 6043 1 985 . 1 1 89 89 ILE HB H 1 2.14573 0.005 . 1 . . . . 87 . . . 6043 1 986 . 1 1 89 89 ILE CG1 C 13 25.612 0.07 . 1 . . . . 87 . . . 6043 1 987 . 1 1 89 89 ILE HG12 H 1 1.58373 0.005 . 1 . . . . 87 . . . 6043 1 988 . 1 1 89 89 ILE HG13 H 1 1.28573 0.005 . 1 . . . . 87 . . . 6043 1 989 . 1 1 89 89 ILE CG2 C 13 21.666 0.07 . 1 . . . . 87 . . . 6043 1 990 . 1 1 89 89 ILE HG21 H 1 1.23073 0.005 . 1 . . . . 87 . . . 6043 1 991 . 1 1 89 89 ILE HG22 H 1 1.23073 0.005 . 1 . . . . 87 . . . 6043 1 992 . 1 1 89 89 ILE HG23 H 1 1.23073 0.005 . 1 . . . . 87 . . . 6043 1 993 . 1 1 89 89 ILE CD1 C 13 15.218 0.07 . 1 . . . . 87 . . . 6043 1 994 . 1 1 89 89 ILE HD11 H 1 0.87473 0.005 . 1 . . . . 87 . . . 6043 1 995 . 1 1 89 89 ILE HD12 H 1 0.87473 0.005 . 1 . . . . 87 . . . 6043 1 996 . 1 1 89 89 ILE HD13 H 1 0.87473 0.005 . 1 . . . . 87 . . . 6043 1 997 . 1 1 90 90 ALA N N 15 119.763 0.05 . 1 . . . . 88 . . . 6043 1 998 . 1 1 90 90 ALA H H 1 8.36273 0.005 . 1 . . . . 88 . . . 6043 1 999 . 1 1 90 90 ALA CA C 13 50.997 0.07 . 1 . . . . 88 . . . 6043 1 1000 . 1 1 90 90 ALA HA H 1 4.76873 0.005 . 1 . . . . 88 . . . 6043 1 1001 . 1 1 90 90 ALA C C 13 173.697 0.07 . 1 . . . . 88 . . . 6043 1 1002 . 1 1 90 90 ALA CB C 13 21.217 0.07 . 1 . . . . 88 . . . 6043 1 1003 . 1 1 90 90 ALA HB1 H 1 0.69273 0.005 . 1 . . . . 88 . . . 6043 1 1004 . 1 1 90 90 ALA HB2 H 1 0.69273 0.005 . 1 . . . . 88 . . . 6043 1 1005 . 1 1 90 90 ALA HB3 H 1 0.69273 0.005 . 1 . . . . 88 . . . 6043 1 1006 . 1 1 91 91 LEU N N 15 121.643 0.05 . 1 . . . . 89 . . . 6043 1 1007 . 1 1 91 91 LEU H H 1 8.90673 0.005 . 1 . . . . 89 . . . 6043 1 1008 . 1 1 91 91 LEU CA C 13 52.827 0.07 . 1 . . . . 89 . . . 6043 1 1009 . 1 1 91 91 LEU HA H 1 5.35773 0.005 . 1 . . . . 89 . . . 6043 1 1010 . 1 1 91 91 LEU C C 13 174.217 0.07 . 1 . . . . 89 . . . 6043 1 1011 . 1 1 91 91 LEU CB C 13 46.487 0.07 . 1 . . . . 89 . . . 6043 1 1012 . 1 1 91 91 LEU HB2 H 1 1.89173 0.005 . 1 . . . . 89 . . . 6043 1 1013 . 1 1 91 91 LEU HB3 H 1 1.07973 0.005 . 1 . . . . 89 . . . 6043 1 1014 . 1 1 91 91 LEU CG C 13 27.721 0.07 . 1 . . . . 89 . . . 6043 1 1015 . 1 1 91 91 LEU HG H 1 1.41473 0.005 . 1 . . . . 89 . . . 6043 1 1016 . 1 1 91 91 LEU CD1 C 13 24.234 0.07 . 1 . . . . 89 . . . 6043 1 1017 . 1 1 91 91 LEU HD11 H 1 0.82873 0.005 . 1 . . . . 89 . . . 6043 1 1018 . 1 1 91 91 LEU HD12 H 1 0.82873 0.005 . 1 . . . . 89 . . . 6043 1 1019 . 1 1 91 91 LEU HD13 H 1 0.82873 0.005 . 1 . . . . 89 . . . 6043 1 1020 . 1 1 91 91 LEU CD2 C 13 26.147 0.07 . 1 . . . . 89 . . . 6043 1 1021 . 1 1 91 91 LEU HD21 H 1 0.76473 0.005 . 1 . . . . 89 . . . 6043 1 1022 . 1 1 91 91 LEU HD22 H 1 0.76473 0.005 . 1 . . . . 89 . . . 6043 1 1023 . 1 1 91 91 LEU HD23 H 1 0.76473 0.005 . 1 . . . . 89 . . . 6043 1 1024 . 1 1 92 92 ILE N N 15 124.433 0.05 . 1 . . . . 90 . . . 6043 1 1025 . 1 1 92 92 ILE H H 1 9.33573 0.005 . 1 . . . . 90 . . . 6043 1 1026 . 1 1 92 92 ILE CA C 13 59.457 0.07 . 1 . . . . 90 . . . 6043 1 1027 . 1 1 92 92 ILE HA H 1 4.79073 0.005 . 1 . . . . 90 . . . 6043 1 1028 . 1 1 92 92 ILE C C 13 174.707 0.07 . 1 . . . . 90 . . . 6043 1 1029 . 1 1 92 92 ILE CB C 13 39.247 0.07 . 1 . . . . 90 . . . 6043 1 1030 . 1 1 92 92 ILE HB H 1 1.73573 0.005 . 1 . . . . 90 . . . 6043 1 1031 . 1 1 92 92 ILE CG1 C 13 27.333 0.07 . 1 . . . . 90 . . . 6043 1 1032 . 1 1 92 92 ILE HG12 H 1 1.56773 0.005 . 1 . . . . 90 . . . 6043 1 1033 . 1 1 92 92 ILE HG13 H 1 0.75973 0.005 . 1 . . . . 90 . . . 6043 1 1034 . 1 1 92 92 ILE CG2 C 13 17.757 0.07 . 1 . . . . 90 . . . 6043 1 1035 . 1 1 92 92 ILE HG21 H 1 0.46073 0.005 . 1 . . . . 90 . . . 6043 1 1036 . 1 1 92 92 ILE HG22 H 1 0.46073 0.005 . 1 . . . . 90 . . . 6043 1 1037 . 1 1 92 92 ILE HG23 H 1 0.46073 0.005 . 1 . . . . 90 . . . 6043 1 1038 . 1 1 92 92 ILE CD1 C 13 14.551 0.07 . 1 . . . . 90 . . . 6043 1 1039 . 1 1 92 92 ILE HD11 H 1 0.60873 0.005 . 1 . . . . 90 . . . 6043 1 1040 . 1 1 92 92 ILE HD12 H 1 0.60873 0.005 . 1 . . . . 90 . . . 6043 1 1041 . 1 1 92 92 ILE HD13 H 1 0.60873 0.005 . 1 . . . . 90 . . . 6043 1 1042 . 1 1 93 93 ALA N N 15 114.573 0.05 . 1 . . . . 91 . . . 6043 1 1043 . 1 1 93 93 ALA H H 1 9.27473 0.005 . 1 . . . . 91 . . . 6043 1 1044 . 1 1 93 93 ALA CA C 13 50.907 0.07 . 1 . . . . 91 . . . 6043 1 1045 . 1 1 93 93 ALA HA H 1 4.76573 0.005 . 1 . . . . 91 . . . 6043 1 1046 . 1 1 93 93 ALA C C 13 174.947 0.07 . 1 . . . . 91 . . . 6043 1 1047 . 1 1 93 93 ALA CB C 13 20.407 0.07 . 1 . . . . 91 . . . 6043 1 1048 . 1 1 93 93 ALA HB1 H 1 1.28973 0.005 . 1 . . . . 91 . . . 6043 1 1049 . 1 1 93 93 ALA HB2 H 1 1.28973 0.005 . 1 . . . . 91 . . . 6043 1 1050 . 1 1 93 93 ALA HB3 H 1 1.28973 0.005 . 1 . . . . 91 . . . 6043 1 1051 . 1 1 94 94 VAL N N 15 124.543 0.05 . 1 . . . . 92 . . . 6043 1 1052 . 1 1 94 94 VAL H H 1 8.96573 0.005 . 1 . . . . 92 . . . 6043 1 1053 . 1 1 94 94 VAL CA C 13 61.117 0.07 . 1 . . . . 92 . . . 6043 1 1054 . 1 1 94 94 VAL HA H 1 4.63073 0.005 . 1 . . . . 92 . . . 6043 1 1055 . 1 1 94 94 VAL C C 13 177.617 0.07 . 1 . . . . 92 . . . 6043 1 1056 . 1 1 94 94 VAL CB C 13 31.087 0.07 . 1 . . . . 92 . . . 6043 1 1057 . 1 1 94 94 VAL HB H 1 2.69673 0.005 . 1 . . . . 92 . . . 6043 1 1058 . 1 1 94 94 VAL CG1 C 13 22.789 0.07 . 1 . . . . 92 . . . 6043 1 1059 . 1 1 94 94 VAL HG11 H 1 0.71773 0.005 . 1 . . . . 92 . . . 6043 1 1060 . 1 1 94 94 VAL HG12 H 1 0.71773 0.005 . 1 . . . . 92 . . . 6043 1 1061 . 1 1 94 94 VAL HG13 H 1 0.71773 0.005 . 1 . . . . 92 . . . 6043 1 1062 . 1 1 94 94 VAL CG2 C 13 20.995 0.07 . 1 . . . . 92 . . . 6043 1 1063 . 1 1 94 94 VAL HG21 H 1 0.51073 0.005 . 1 . . . . 92 . . . 6043 1 1064 . 1 1 94 94 VAL HG22 H 1 0.51073 0.005 . 1 . . . . 92 . . . 6043 1 1065 . 1 1 94 94 VAL HG23 H 1 0.51073 0.005 . 1 . . . . 92 . . . 6043 1 1066 . 1 1 95 95 GLY N N 15 114.893 0.05 . 1 . . . . 93 . . . 6043 1 1067 . 1 1 95 95 GLY H H 1 8.49573 0.005 . 1 . . . . 93 . . . 6043 1 1068 . 1 1 95 95 GLY CA C 13 43.757 0.07 . 1 . . . . 93 . . . 6043 1 1069 . 1 1 95 95 GLY HA2 H 1 4.36673 0.005 . 1 . . . . 93 . . . 6043 1 1070 . 1 1 95 95 GLY HA3 H 1 4.02173 0.005 . 1 . . . . 93 . . . 6043 1 1071 . 1 1 95 95 GLY C C 13 172.437 0.07 . 1 . . . . 93 . . . 6043 1 1072 . 1 1 96 96 ASP N N 15 116.923 0.05 . 1 . . . . 94 . . . 6043 1 1073 . 1 1 96 96 ASP H H 1 8.20373 0.005 . 1 . . . . 94 . . . 6043 1 1074 . 1 1 96 96 ASP CA C 13 54.937 0.07 . 1 . . . . 94 . . . 6043 1 1075 . 1 1 96 96 ASP HA H 1 4.54673 0.005 . 1 . . . . 94 . . . 6043 1 1076 . 1 1 96 96 ASP C C 13 177.027 0.07 . 1 . . . . 94 . . . 6043 1 1077 . 1 1 96 96 ASP CB C 13 42.217 0.07 . 1 . . . . 94 . . . 6043 1 1078 . 1 1 96 96 ASP HB2 H 1 2.66373 0.005 . 1 . . . . 94 . . . 6043 1 1079 . 1 1 96 96 ASP HB3 H 1 2.58573 0.005 . 1 . . . . 94 . . . 6043 1 1080 . 1 1 97 97 SER N N 15 113.253 0.05 . 1 . . . . 95 . . . 6043 1 1081 . 1 1 97 97 SER H H 1 8.69073 0.005 . 1 . . . . 95 . . . 6043 1 1082 . 1 1 97 97 SER CA C 13 56.767 0.07 . 1 . . . . 95 . . . 6043 1 1083 . 1 1 97 97 SER HA H 1 4.24973 0.005 . 1 . . . . 95 . . . 6043 1 1084 . 1 1 97 97 SER CB C 13 63.007 0.07 . 1 . . . . 95 . . . 6043 1 1085 . 1 1 97 97 SER HB2 H 1 3.86273 0.005 . 1 . . . . 95 . . . 6043 1 1086 . 1 1 97 97 SER HB3 H 1 3.74373 0.005 . 1 . . . . 95 . . . 6043 1 1087 . 1 1 98 98 PRO CA C 13 62.987 0.07 . 1 . . . . 96 . . . 6043 1 1088 . 1 1 98 98 PRO HA H 1 4.43873 0.005 . 1 . . . . 96 . . . 6043 1 1089 . 1 1 98 98 PRO C C 13 179.817 0.07 . 1 . . . . 96 . . . 6043 1 1090 . 1 1 98 98 PRO CB C 13 31.927 0.07 . 1 . . . . 96 . . . 6043 1 1091 . 1 1 98 98 PRO HB2 H 1 2.56273 0.005 . 1 . . . . 96 . . . 6043 1 1092 . 1 1 98 98 PRO HB3 H 1 1.52573 0.005 . 1 . . . . 96 . . . 6043 1 1093 . 1 1 98 98 PRO CG C 13 27.968 0.07 . 1 . . . . 96 . . . 6043 1 1094 . 1 1 98 98 PRO HG2 H 1 2.09073 0.005 . 1 . . . . 96 . . . 6043 1 1095 . 1 1 98 98 PRO HG3 H 1 1.85473 0.005 . 1 . . . . 96 . . . 6043 1 1096 . 1 1 98 98 PRO CD C 13 49.752 0.07 . 1 . . . . 96 . . . 6043 1 1097 . 1 1 98 98 PRO HD2 H 1 3.66373 0.005 . 1 . . . . 96 . . . 6043 1 1098 . 1 1 98 98 PRO HD3 H 1 3.66373 0.005 . 1 . . . . 96 . . . 6043 1 1099 . 1 1 99 99 ALA N N 15 127.603 0.05 . 1 . . . . 97 . . . 6043 1 1100 . 1 1 99 99 ALA H H 1 9.10573 0.005 . 1 . . . . 97 . . . 6043 1 1101 . 1 1 99 99 ALA CA C 13 55.017 0.07 . 1 . . . . 97 . . . 6043 1 1102 . 1 1 99 99 ALA HA H 1 4.61973 0.005 . 1 . . . . 97 . . . 6043 1 1103 . 1 1 99 99 ALA C C 13 178.037 0.07 . 1 . . . . 97 . . . 6043 1 1104 . 1 1 99 99 ALA CB C 13 18.847 0.07 . 1 . . . . 97 . . . 6043 1 1105 . 1 1 99 99 ALA HB1 H 1 1.53373 0.005 . 1 . . . . 97 . . . 6043 1 1106 . 1 1 99 99 ALA HB2 H 1 1.53373 0.005 . 1 . . . . 97 . . . 6043 1 1107 . 1 1 99 99 ALA HB3 H 1 1.53373 0.005 . 1 . . . . 97 . . . 6043 1 1108 . 1 1 100 100 ASN N N 15 111.703 0.05 . 1 . . . . 98 . . . 6043 1 1109 . 1 1 100 100 ASN H H 1 8.66273 0.005 . 1 . . . . 98 . . . 6043 1 1110 . 1 1 100 100 ASN CA C 13 52.977 0.07 . 1 . . . . 98 . . . 6043 1 1111 . 1 1 100 100 ASN HA H 1 5.00473 0.005 . 1 . . . . 98 . . . 6043 1 1112 . 1 1 100 100 ASN C C 13 175.367 0.07 . 1 . . . . 98 . . . 6043 1 1113 . 1 1 100 100 ASN CB C 13 36.807 0.07 . 1 . . . . 98 . . . 6043 1 1114 . 1 1 100 100 ASN HB2 H 1 3.15773 0.005 . 1 . . . . 98 . . . 6043 1 1115 . 1 1 100 100 ASN HB3 H 1 2.70573 0.005 . 1 . . . . 98 . . . 6043 1 1116 . 1 1 100 100 ASN ND2 N 15 114.148 0.05 . 1 . . . . 98 . . . 6043 1 1117 . 1 1 100 100 ASN HD21 H 1 7.92273 0.005 . 1 . . . . 98 . . . 6043 1 1118 . 1 1 100 100 ASN HD22 H 1 7.80873 0.005 . 1 . . . . 98 . . . 6043 1 1119 . 1 1 101 101 LEU N N 15 121.603 0.05 . 1 . . . . 99 . . . 6043 1 1120 . 1 1 101 101 LEU H H 1 7.25373 0.005 . 1 . . . . 99 . . . 6043 1 1121 . 1 1 101 101 LEU CA C 13 58.797 0.07 . 1 . . . . 99 . . . 6043 1 1122 . 1 1 101 101 LEU HA H 1 3.83973 0.005 . 1 . . . . 99 . . . 6043 1 1123 . 1 1 101 101 LEU C C 13 177.537 0.07 . 1 . . . . 99 . . . 6043 1 1124 . 1 1 101 101 LEU CB C 13 42.357 0.07 . 1 . . . . 99 . . . 6043 1 1125 . 1 1 101 101 LEU HB2 H 1 1.95573 0.005 . 1 . . . . 99 . . . 6043 1 1126 . 1 1 101 101 LEU HB3 H 1 1.31373 0.005 . 1 . . . . 99 . . . 6043 1 1127 . 1 1 101 101 LEU CG C 13 26.925 0.07 . 1 . . . . 99 . . . 6043 1 1128 . 1 1 101 101 LEU HG H 1 1.67473 0.005 . 1 . . . . 99 . . . 6043 1 1129 . 1 1 101 101 LEU CD1 C 13 25.67 0.07 . 1 . . . . 99 . . . 6043 1 1130 . 1 1 101 101 LEU HD11 H 1 0.93273 0.005 . 1 . . . . 99 . . . 6043 1 1131 . 1 1 101 101 LEU HD12 H 1 0.93273 0.005 . 1 . . . . 99 . . . 6043 1 1132 . 1 1 101 101 LEU HD13 H 1 0.93273 0.005 . 1 . . . . 99 . . . 6043 1 1133 . 1 1 101 101 LEU CD2 C 13 24.995 0.07 . 1 . . . . 99 . . . 6043 1 1134 . 1 1 101 101 LEU HD21 H 1 0.87973 0.005 . 1 . . . . 99 . . . 6043 1 1135 . 1 1 101 101 LEU HD22 H 1 0.87973 0.005 . 1 . . . . 99 . . . 6043 1 1136 . 1 1 101 101 LEU HD23 H 1 0.87973 0.005 . 1 . . . . 99 . . . 6043 1 1137 . 1 1 102 102 ASP N N 15 117.223 0.05 . 1 . . . . 100 . . . 6043 1 1138 . 1 1 102 102 ASP H H 1 8.59473 0.005 . 1 . . . . 100 . . . 6043 1 1139 . 1 1 102 102 ASP CA C 13 57.767 0.07 . 1 . . . . 100 . . . 6043 1 1140 . 1 1 102 102 ASP HA H 1 4.26573 0.005 . 1 . . . . 100 . . . 6043 1 1141 . 1 1 102 102 ASP C C 13 178.957 0.07 . 1 . . . . 100 . . . 6043 1 1142 . 1 1 102 102 ASP CB C 13 39.937 0.07 . 1 . . . . 100 . . . 6043 1 1143 . 1 1 102 102 ASP HB2 H 1 2.62073 0.005 . 1 . . . . 100 . . . 6043 1 1144 . 1 1 102 102 ASP HB3 H 1 2.62073 0.005 . 1 . . . . 100 . . . 6043 1 1145 . 1 1 103 103 GLN N N 15 119.793 0.05 . 1 . . . . 101 . . . 6043 1 1146 . 1 1 103 103 GLN H H 1 7.73673 0.005 . 1 . . . . 101 . . . 6043 1 1147 . 1 1 103 103 GLN CA C 13 58.857 0.07 . 1 . . . . 101 . . . 6043 1 1148 . 1 1 103 103 GLN HA H 1 3.98373 0.005 . 1 . . . . 101 . . . 6043 1 1149 . 1 1 103 103 GLN C C 13 178.357 0.07 . 1 . . . . 101 . . . 6043 1 1150 . 1 1 103 103 GLN CB C 13 28.137 0.07 . 1 . . . . 101 . . . 6043 1 1151 . 1 1 103 103 GLN HB2 H 1 2.17473 0.005 . 1 . . . . 101 . . . 6043 1 1152 . 1 1 103 103 GLN HB3 H 1 2.17473 0.005 . 1 . . . . 101 . . . 6043 1 1153 . 1 1 103 103 GLN CG C 13 33.924 0.07 . 1 . . . . 101 . . . 6043 1 1154 . 1 1 103 103 GLN HG2 H 1 2.41173 0.005 . 1 . . . . 101 . . . 6043 1 1155 . 1 1 103 103 GLN HG3 H 1 2.41173 0.005 . 1 . . . . 101 . . . 6043 1 1156 . 1 1 103 103 GLN NE2 N 15 110.647 0.05 . 1 . . . . 101 . . . 6043 1 1157 . 1 1 103 103 GLN HE21 H 1 7.41073 0.005 . 1 . . . . 101 . . . 6043 1 1158 . 1 1 103 103 GLN HE22 H 1 6.79973 0.005 . 1 . . . . 101 . . . 6043 1 1159 . 1 1 104 104 ILE N N 15 119.173 0.05 . 1 . . . . 102 . . . 6043 1 1160 . 1 1 104 104 ILE H H 1 7.53473 0.005 . 1 . . . . 102 . . . 6043 1 1161 . 1 1 104 104 ILE CA C 13 64.807 0.07 . 1 . . . . 102 . . . 6043 1 1162 . 1 1 104 104 ILE HA H 1 3.77373 0.005 . 1 . . . . 102 . . . 6043 1 1163 . 1 1 104 104 ILE C C 13 178.907 0.07 . 1 . . . . 102 . . . 6043 1 1164 . 1 1 104 104 ILE CB C 13 38.297 0.07 . 1 . . . . 102 . . . 6043 1 1165 . 1 1 104 104 ILE HB H 1 2.05373 0.005 . 1 . . . . 102 . . . 6043 1 1166 . 1 1 104 104 ILE CG1 C 13 29.16 0.07 . 1 . . . . 102 . . . 6043 1 1167 . 1 1 104 104 ILE HG12 H 1 1.80173 0.005 . 1 . . . . 102 . . . 6043 1 1168 . 1 1 104 104 ILE HG13 H 1 0.98173 0.005 . 1 . . . . 102 . . . 6043 1 1169 . 1 1 104 104 ILE CG2 C 13 18.289 0.07 . 1 . . . . 102 . . . 6043 1 1170 . 1 1 104 104 ILE HG21 H 1 0.90973 0.005 . 1 . . . . 102 . . . 6043 1 1171 . 1 1 104 104 ILE HG22 H 1 0.90973 0.005 . 1 . . . . 102 . . . 6043 1 1172 . 1 1 104 104 ILE HG23 H 1 0.90973 0.005 . 1 . . . . 102 . . . 6043 1 1173 . 1 1 104 104 ILE CD1 C 13 14.966 0.07 . 1 . . . . 102 . . . 6043 1 1174 . 1 1 104 104 ILE HD11 H 1 0.58873 0.005 . 1 . . . . 102 . . . 6043 1 1175 . 1 1 104 104 ILE HD12 H 1 0.58873 0.005 . 1 . . . . 102 . . . 6043 1 1176 . 1 1 104 104 ILE HD13 H 1 0.58873 0.005 . 1 . . . . 102 . . . 6043 1 1177 . 1 1 105 105 VAL N N 15 120.463 0.05 . 1 . . . . 103 . . . 6043 1 1178 . 1 1 105 105 VAL H H 1 8.54673 0.005 . 1 . . . . 103 . . . 6043 1 1179 . 1 1 105 105 VAL CA C 13 67.937 0.07 . 1 . . . . 103 . . . 6043 1 1180 . 1 1 105 105 VAL HA H 1 3.35973 0.005 . 1 . . . . 103 . . . 6043 1 1181 . 1 1 105 105 VAL C C 13 177.517 0.07 . 1 . . . . 103 . . . 6043 1 1182 . 1 1 105 105 VAL CB C 13 31.677 0.07 . 1 . . . . 103 . . . 6043 1 1183 . 1 1 105 105 VAL HB H 1 2.15573 0.005 . 1 . . . . 103 . . . 6043 1 1184 . 1 1 105 105 VAL CG1 C 13 23.687 0.07 . 1 . . . . 103 . . . 6043 1 1185 . 1 1 105 105 VAL HG11 H 1 0.99473 0.005 . 1 . . . . 103 . . . 6043 1 1186 . 1 1 105 105 VAL HG12 H 1 0.99473 0.005 . 1 . . . . 103 . . . 6043 1 1187 . 1 1 105 105 VAL HG13 H 1 0.99473 0.005 . 1 . . . . 103 . . . 6043 1 1188 . 1 1 105 105 VAL CG2 C 13 21.992 0.07 . 1 . . . . 103 . . . 6043 1 1189 . 1 1 105 105 VAL HG21 H 1 0.87673 0.005 . 1 . . . . 103 . . . 6043 1 1190 . 1 1 105 105 VAL HG22 H 1 0.87673 0.005 . 1 . . . . 103 . . . 6043 1 1191 . 1 1 105 105 VAL HG23 H 1 0.87673 0.005 . 1 . . . . 103 . . . 6043 1 1192 . 1 1 106 106 SER N N 15 111.343 0.05 . 1 . . . . 104 . . . 6043 1 1193 . 1 1 106 106 SER H H 1 7.92273 0.005 . 1 . . . . 104 . . . 6043 1 1194 . 1 1 106 106 SER CA C 13 60.017 0.07 . 1 . . . . 104 . . . 6043 1 1195 . 1 1 106 106 SER HA H 1 4.25273 0.005 . 1 . . . . 104 . . . 6043 1 1196 . 1 1 106 106 SER C C 13 174.787 0.07 . 1 . . . . 104 . . . 6043 1 1197 . 1 1 106 106 SER CB C 13 63.997 0.07 . 1 . . . . 104 . . . 6043 1 1198 . 1 1 106 106 SER HB2 H 1 3.91873 0.005 . 1 . . . . 104 . . . 6043 1 1199 . 1 1 106 106 SER HB3 H 1 3.88573 0.005 . 1 . . . . 104 . . . 6043 1 1200 . 1 1 107 107 ALA N N 15 123.523 0.05 . 1 . . . . 105 . . . 6043 1 1201 . 1 1 107 107 ALA H H 1 7.12373 0.005 . 1 . . . . 105 . . . 6043 1 1202 . 1 1 107 107 ALA CA C 13 52.557 0.07 . 1 . . . . 105 . . . 6043 1 1203 . 1 1 107 107 ALA HA H 1 4.16573 0.005 . 1 . . . . 105 . . . 6043 1 1204 . 1 1 107 107 ALA C C 13 178.677 0.07 . 1 . . . . 105 . . . 6043 1 1205 . 1 1 107 107 ALA CB C 13 19.277 0.07 . 1 . . . . 105 . . . 6043 1 1206 . 1 1 107 107 ALA HB1 H 1 1.44573 0.005 . 1 . . . . 105 . . . 6043 1 1207 . 1 1 107 107 ALA HB2 H 1 1.44573 0.005 . 1 . . . . 105 . . . 6043 1 1208 . 1 1 107 107 ALA HB3 H 1 1.44573 0.005 . 1 . . . . 105 . . . 6043 1 1209 . 1 1 108 108 LYS N N 15 124.663 0.05 . 1 . . . . 106 . . . 6043 1 1210 . 1 1 108 108 LYS H H 1 8.71973 0.005 . 1 . . . . 106 . . . 6043 1 1211 . 1 1 108 108 LYS CA C 13 58.167 0.07 . 1 . . . . 106 . . . 6043 1 1212 . 1 1 108 108 LYS HA H 1 4.20973 0.005 . 1 . . . . 106 . . . 6043 1 1213 . 1 1 108 108 LYS C C 13 175.957 0.07 . 1 . . . . 106 . . . 6043 1 1214 . 1 1 108 108 LYS CB C 13 31.947 0.07 . 1 . . . . 106 . . . 6043 1 1215 . 1 1 108 108 LYS HB2 H 1 1.78673 0.005 . 1 . . . . 106 . . . 6043 1 1216 . 1 1 108 108 LYS HB3 H 1 1.78673 0.005 . 1 . . . . 106 . . . 6043 1 1217 . 1 1 108 108 LYS HG2 H 1 1.47873 0.005 . 1 . . . . 106 . . . 6043 1 1218 . 1 1 108 108 LYS HG3 H 1 1.47873 0.005 . 1 . . . . 106 . . . 6043 1 1219 . 1 1 109 109 LYS N N 15 122.573 0.05 . 1 . . . . 107 . . . 6043 1 1220 . 1 1 109 109 LYS H H 1 8.12873 0.005 . 1 . . . . 107 . . . 6043 1 1221 . 1 1 109 109 LYS CA C 13 54.417 0.07 . 1 . . . . 107 . . . 6043 1 1222 . 1 1 109 109 LYS HA H 1 4.88873 0.005 . 1 . . . . 107 . . . 6043 1 1223 . 1 1 109 109 LYS C C 13 172.387 0.07 . 1 . . . . 107 . . . 6043 1 1224 . 1 1 109 109 LYS CB C 13 31.817 0.07 . 1 . . . . 107 . . . 6043 1 1225 . 1 1 109 109 LYS HB2 H 1 1.98873 0.005 . 1 . . . . 107 . . . 6043 1 1226 . 1 1 109 109 LYS HB3 H 1 1.66073 0.005 . 1 . . . . 107 . . . 6043 1 1227 . 1 1 109 109 LYS CG C 13 21.045 0.07 . 1 . . . . 107 . . . 6043 1 1228 . 1 1 109 109 LYS HG2 H 1 1.50073 0.005 . 1 . . . . 107 . . . 6043 1 1229 . 1 1 109 109 LYS HG3 H 1 1.50073 0.005 . 1 . . . . 107 . . . 6043 1 1230 . 1 1 109 109 LYS CE C 13 40.159 0.07 . 1 . . . . 107 . . . 6043 1 1231 . 1 1 109 109 LYS HE2 H 1 2.78273 0.005 . 1 . . . . 107 . . . 6043 1 1232 . 1 1 109 109 LYS HE3 H 1 2.78273 0.005 . 1 . . . . 107 . . . 6043 1 1233 . 1 1 111 111 LYS N N 15 125.873 0.05 . 1 . . . . 109 . . . 6043 1 1234 . 1 1 111 111 LYS H H 1 8.69673 0.005 . 1 . . . . 109 . . . 6043 1 1235 . 1 1 111 111 LYS CA C 13 60.507 0.07 . 1 . . . . 109 . . . 6043 1 1236 . 1 1 111 111 LYS HA H 1 4.03673 0.005 . 1 . . . . 109 . . . 6043 1 1237 . 1 1 111 111 LYS C C 13 178.357 0.07 . 1 . . . . 109 . . . 6043 1 1238 . 1 1 111 111 LYS CB C 13 32.537 0.07 . 1 . . . . 109 . . . 6043 1 1239 . 1 1 111 111 LYS HB2 H 1 1.94673 0.005 . 1 . . . . 109 . . . 6043 1 1240 . 1 1 111 111 LYS HB3 H 1 1.84473 0.005 . 1 . . . . 109 . . . 6043 1 1241 . 1 1 111 111 LYS CG C 13 24.726 0.07 . 1 . . . . 109 . . . 6043 1 1242 . 1 1 111 111 LYS HG2 H 1 1.51873 0.005 . 1 . . . . 109 . . . 6043 1 1243 . 1 1 111 111 LYS HG3 H 1 1.51873 0.005 . 1 . . . . 109 . . . 6043 1 1244 . 1 1 112 112 ILE N N 15 116.133 0.05 . 1 . . . . 110 . . . 6043 1 1245 . 1 1 112 112 ILE H H 1 8.54973 0.005 . 1 . . . . 110 . . . 6043 1 1246 . 1 1 112 112 ILE CA C 13 63.537 0.07 . 1 . . . . 110 . . . 6043 1 1247 . 1 1 112 112 ILE HA H 1 4.06973 0.005 . 1 . . . . 110 . . . 6043 1 1248 . 1 1 112 112 ILE C C 13 177.277 0.07 . 1 . . . . 110 . . . 6043 1 1249 . 1 1 112 112 ILE CB C 13 37.887 0.07 . 1 . . . . 110 . . . 6043 1 1250 . 1 1 112 112 ILE HB H 1 1.74473 0.005 . 1 . . . . 110 . . . 6043 1 1251 . 1 1 112 112 ILE CG1 C 13 29.743 0.07 . 1 . . . . 110 . . . 6043 1 1252 . 1 1 112 112 ILE HG12 H 1 1.53973 0.005 . 1 . . . . 110 . . . 6043 1 1253 . 1 1 112 112 ILE HG13 H 1 1.13173 0.005 . 1 . . . . 110 . . . 6043 1 1254 . 1 1 112 112 ILE CG2 C 13 17.891 0.07 . 1 . . . . 110 . . . 6043 1 1255 . 1 1 112 112 ILE HG21 H 1 0.74273 0.005 . 1 . . . . 110 . . . 6043 1 1256 . 1 1 112 112 ILE HG22 H 1 0.74273 0.005 . 1 . . . . 110 . . . 6043 1 1257 . 1 1 112 112 ILE HG23 H 1 0.74273 0.005 . 1 . . . . 110 . . . 6043 1 1258 . 1 1 112 112 ILE CD1 C 13 13.77 0.07 . 1 . . . . 110 . . . 6043 1 1259 . 1 1 112 112 ILE HD11 H 1 0.92273 0.005 . 1 . . . . 110 . . . 6043 1 1260 . 1 1 112 112 ILE HD12 H 1 0.92273 0.005 . 1 . . . . 110 . . . 6043 1 1261 . 1 1 112 112 ILE HD13 H 1 0.92273 0.005 . 1 . . . . 110 . . . 6043 1 1262 . 1 1 113 113 VAL N N 15 119.883 0.05 . 1 . . . . 111 . . . 6043 1 1263 . 1 1 113 113 VAL H H 1 6.57773 0.005 . 1 . . . . 111 . . . 6043 1 1264 . 1 1 113 113 VAL CA C 13 66.247 0.07 . 1 . . . . 111 . . . 6043 1 1265 . 1 1 113 113 VAL HA H 1 3.42573 0.005 . 1 . . . . 111 . . . 6043 1 1266 . 1 1 113 113 VAL C C 13 176.637 0.07 . 1 . . . . 111 . . . 6043 1 1267 . 1 1 113 113 VAL CB C 13 31.497 0.07 . 1 . . . . 111 . . . 6043 1 1268 . 1 1 113 113 VAL HB H 1 2.09273 0.005 . 1 . . . . 111 . . . 6043 1 1269 . 1 1 113 113 VAL CG1 C 13 21.862 0.07 . 1 . . . . 111 . . . 6043 1 1270 . 1 1 113 113 VAL HG11 H 1 1.01273 0.005 . 1 . . . . 111 . . . 6043 1 1271 . 1 1 113 113 VAL HG12 H 1 1.01273 0.005 . 1 . . . . 111 . . . 6043 1 1272 . 1 1 113 113 VAL HG13 H 1 1.01273 0.005 . 1 . . . . 111 . . . 6043 1 1273 . 1 1 113 113 VAL CG2 C 13 23.621 0.07 . 1 . . . . 111 . . . 6043 1 1274 . 1 1 113 113 VAL HG21 H 1 0.52773 0.005 . 1 . . . . 111 . . . 6043 1 1275 . 1 1 113 113 VAL HG22 H 1 0.52773 0.005 . 1 . . . . 111 . . . 6043 1 1276 . 1 1 113 113 VAL HG23 H 1 0.52773 0.005 . 1 . . . . 111 . . . 6043 1 1277 . 1 1 114 114 GLN N N 15 120.213 0.05 . 1 . . . . 112 . . . 6043 1 1278 . 1 1 114 114 GLN H H 1 8.22873 0.005 . 1 . . . . 112 . . . 6043 1 1279 . 1 1 114 114 GLN CA C 13 58.927 0.07 . 1 . . . . 112 . . . 6043 1 1280 . 1 1 114 114 GLN HA H 1 3.88173 0.005 . 1 . . . . 112 . . . 6043 1 1281 . 1 1 114 114 GLN C C 13 178.087 0.07 . 1 . . . . 112 . . . 6043 1 1282 . 1 1 114 114 GLN CB C 13 27.487 0.07 . 1 . . . . 112 . . . 6043 1 1283 . 1 1 114 114 GLN HB2 H 1 2.09873 0.005 . 1 . . . . 112 . . . 6043 1 1284 . 1 1 114 114 GLN HB3 H 1 2.09873 0.005 . 1 . . . . 112 . . . 6043 1 1285 . 1 1 114 114 GLN CG C 13 31.465 0.07 . 1 . . . . 112 . . . 6043 1 1286 . 1 1 114 114 GLN HG2 H 1 2.51473 0.005 . 1 . . . . 112 . . . 6043 1 1287 . 1 1 114 114 GLN HG3 H 1 2.51473 0.005 . 1 . . . . 112 . . . 6043 1 1288 . 1 1 114 114 GLN NE2 N 15 116.093 0.05 . 1 . . . . 112 . . . 6043 1 1289 . 1 1 114 114 GLN HE21 H 1 8.14273 0.005 . 1 . . . . 112 . . . 6043 1 1290 . 1 1 114 114 GLN HE22 H 1 6.81673 0.005 . 1 . . . . 112 . . . 6043 1 1291 . 1 1 115 115 GLU N N 15 116.883 0.05 . 1 . . . . 113 . . . 6043 1 1292 . 1 1 115 115 GLU H H 1 8.52273 0.005 . 1 . . . . 113 . . . 6043 1 1293 . 1 1 115 115 GLU CA C 13 59.557 0.07 . 1 . . . . 113 . . . 6043 1 1294 . 1 1 115 115 GLU HA H 1 4.03073 0.005 . 1 . . . . 113 . . . 6043 1 1295 . 1 1 115 115 GLU C C 13 180.037 0.07 . 1 . . . . 113 . . . 6043 1 1296 . 1 1 115 115 GLU CB C 13 29.737 0.07 . 1 . . . . 113 . . . 6043 1 1297 . 1 1 115 115 GLU HB2 H 1 2.13073 0.005 . 1 . . . . 113 . . . 6043 1 1298 . 1 1 115 115 GLU HB3 H 1 2.04573 0.005 . 1 . . . . 113 . . . 6043 1 1299 . 1 1 115 115 GLU CG C 13 36.916 0.07 . 1 . . . . 113 . . . 6043 1 1300 . 1 1 115 115 GLU HG2 H 1 2.50273 0.005 . 1 . . . . 113 . . . 6043 1 1301 . 1 1 115 115 GLU HG3 H 1 2.24073 0.005 . 1 . . . . 113 . . . 6043 1 1302 . 1 1 116 116 ARG N N 15 118.903 0.05 . 1 . . . . 114 . . . 6043 1 1303 . 1 1 116 116 ARG H H 1 7.69773 0.005 . 1 . . . . 114 . . . 6043 1 1304 . 1 1 116 116 ARG CA C 13 59.607 0.07 . 1 . . . . 114 . . . 6043 1 1305 . 1 1 116 116 ARG HA H 1 4.15073 0.005 . 1 . . . . 114 . . . 6043 1 1306 . 1 1 116 116 ARG C C 13 178.527 0.07 . 1 . . . . 114 . . . 6043 1 1307 . 1 1 116 116 ARG CB C 13 29.697 0.07 . 1 . . . . 114 . . . 6043 1 1308 . 1 1 116 116 ARG HB2 H 1 2.18173 0.005 . 1 . . . . 114 . . . 6043 1 1309 . 1 1 116 116 ARG HB3 H 1 1.91773 0.005 . 1 . . . . 114 . . . 6043 1 1310 . 1 1 116 116 ARG CG C 13 28.061 0.07 . 1 . . . . 114 . . . 6043 1 1311 . 1 1 116 116 ARG CD C 13 43.554 0.07 . 1 . . . . 114 . . . 6043 1 1312 . 1 1 116 116 ARG HD2 H 1 3.63273 0.005 . 1 . . . . 114 . . . 6043 1 1313 . 1 1 116 116 ARG HD3 H 1 3.32273 0.005 . 1 . . . . 114 . . . 6043 1 1314 . 1 1 116 116 ARG HG2 H 1 2.03373 0.005 . 1 . . . . 114 . . . 6043 1 1315 . 1 1 117 117 LEU N N 15 120.293 0.05 . 1 . . . . 115 . . . 6043 1 1316 . 1 1 117 117 LEU H H 1 8.84573 0.005 . 1 . . . . 115 . . . 6043 1 1317 . 1 1 117 117 LEU CA C 13 57.917 0.07 . 1 . . . . 115 . . . 6043 1 1318 . 1 1 117 117 LEU HA H 1 3.94673 0.005 . 1 . . . . 115 . . . 6043 1 1319 . 1 1 117 117 LEU C C 13 177.877 0.07 . 1 . . . . 115 . . . 6043 1 1320 . 1 1 117 117 LEU CB C 13 41.997 0.07 . 1 . . . . 115 . . . 6043 1 1321 . 1 1 117 117 LEU HB2 H 1 2.17073 0.005 . 1 . . . . 115 . . . 6043 1 1322 . 1 1 117 117 LEU HB3 H 1 1.38773 0.005 . 1 . . . . 115 . . . 6043 1 1323 . 1 1 117 117 LEU CG C 13 27.411 0.07 . 1 . . . . 115 . . . 6043 1 1324 . 1 1 117 117 LEU HG H 1 0.90273 0.005 . 1 . . . . 115 . . . 6043 1 1325 . 1 1 117 117 LEU HD11 H 1 1.57273 0.005 . 1 . . . . 115 . . . 6043 1 1326 . 1 1 117 117 LEU HD12 H 1 1.57273 0.005 . 1 . . . . 115 . . . 6043 1 1327 . 1 1 117 117 LEU HD13 H 1 1.57273 0.005 . 1 . . . . 115 . . . 6043 1 1328 . 1 1 117 117 LEU HD21 H 1 1.57273 0.005 . 1 . . . . 115 . . . 6043 1 1329 . 1 1 117 117 LEU HD22 H 1 1.57273 0.005 . 1 . . . . 115 . . . 6043 1 1330 . 1 1 117 117 LEU HD23 H 1 1.57273 0.005 . 1 . . . . 115 . . . 6043 1 1331 . 1 1 118 118 GLU N N 15 116.553 0.05 . 1 . . . . 116 . . . 6043 1 1332 . 1 1 118 118 GLU H H 1 8.59873 0.005 . 1 . . . . 116 . . . 6043 1 1333 . 1 1 118 118 GLU CA C 13 60.157 0.07 . 1 . . . . 116 . . . 6043 1 1334 . 1 1 118 118 GLU HA H 1 3.85273 0.005 . 1 . . . . 116 . . . 6043 1 1335 . 1 1 118 118 GLU C C 13 179.697 0.07 . 1 . . . . 116 . . . 6043 1 1336 . 1 1 118 118 GLU CB C 13 29.247 0.07 . 1 . . . . 116 . . . 6043 1 1337 . 1 1 118 118 GLU HB2 H 1 2.12073 0.005 . 1 . . . . 116 . . . 6043 1 1338 . 1 1 118 118 GLU HB3 H 1 2.05373 0.005 . 1 . . . . 116 . . . 6043 1 1339 . 1 1 118 118 GLU CG C 13 37.433 0.07 . 1 . . . . 116 . . . 6043 1 1340 . 1 1 118 118 GLU HG2 H 1 2.66873 0.005 . 1 . . . . 116 . . . 6043 1 1341 . 1 1 118 118 GLU HG3 H 1 2.19973 0.005 . 1 . . . . 116 . . . 6043 1 1342 . 1 1 119 119 LYS N N 15 119.363 0.05 . 1 . . . . 117 . . . 6043 1 1343 . 1 1 119 119 LYS H H 1 7.56773 0.005 . 1 . . . . 117 . . . 6043 1 1344 . 1 1 119 119 LYS CA C 13 59.467 0.07 . 1 . . . . 117 . . . 6043 1 1345 . 1 1 119 119 LYS HA H 1 4.15973 0.005 . 1 . . . . 117 . . . 6043 1 1346 . 1 1 119 119 LYS C C 13 179.407 0.07 . 1 . . . . 117 . . . 6043 1 1347 . 1 1 119 119 LYS CB C 13 32.477 0.07 . 1 . . . . 117 . . . 6043 1 1348 . 1 1 119 119 LYS HB2 H 1 2.05173 0.005 . 1 . . . . 117 . . . 6043 1 1349 . 1 1 119 119 LYS CG C 13 25.411 0.07 . 1 . . . . 117 . . . 6043 1 1350 . 1 1 119 119 LYS HG2 H 1 1.62873 0.005 . 1 . . . . 117 . . . 6043 1 1351 . 1 1 119 119 LYS HG3 H 1 1.53473 0.005 . 1 . . . . 117 . . . 6043 1 1352 . 1 1 119 119 LYS CD C 13 29.29 0.07 . 1 . . . . 117 . . . 6043 1 1353 . 1 1 119 119 LYS HD2 H 1 1.74973 0.005 . 1 . . . . 117 . . . 6043 1 1354 . 1 1 119 119 LYS HD3 H 1 1.74973 0.005 . 1 . . . . 117 . . . 6043 1 1355 . 1 1 119 119 LYS CE C 13 42.275 0.07 . 1 . . . . 117 . . . 6043 1 1356 . 1 1 119 119 LYS HE2 H 1 3.02373 0.005 . 1 . . . . 117 . . . 6043 1 1357 . 1 1 119 119 LYS HE3 H 1 3.02373 0.005 . 1 . . . . 117 . . . 6043 1 1358 . 1 1 120 120 VAL N N 15 120.103 0.05 . 1 . . . . 118 . . . 6043 1 1359 . 1 1 120 120 VAL H H 1 8.39973 0.005 . 1 . . . . 118 . . . 6043 1 1360 . 1 1 120 120 VAL CA C 13 66.107 0.07 . 1 . . . . 118 . . . 6043 1 1361 . 1 1 120 120 VAL HA H 1 3.82773 0.005 . 1 . . . . 118 . . . 6043 1 1362 . 1 1 120 120 VAL C C 13 179.247 0.07 . 1 . . . . 118 . . . 6043 1 1363 . 1 1 120 120 VAL CB C 13 31.977 0.07 . 1 . . . . 118 . . . 6043 1 1364 . 1 1 120 120 VAL HB H 1 2.42073 0.005 . 1 . . . . 118 . . . 6043 1 1365 . 1 1 120 120 VAL CG1 C 13 22.806 0.07 . 1 . . . . 118 . . . 6043 1 1366 . 1 1 120 120 VAL HG11 H 1 1.16073 0.005 . 1 . . . . 118 . . . 6043 1 1367 . 1 1 120 120 VAL HG12 H 1 1.16073 0.005 . 1 . . . . 118 . . . 6043 1 1368 . 1 1 120 120 VAL HG13 H 1 1.16073 0.005 . 1 . . . . 118 . . . 6043 1 1369 . 1 1 120 120 VAL CG2 C 13 22.284 0.07 . 1 . . . . 118 . . . 6043 1 1370 . 1 1 120 120 VAL HG21 H 1 1.06973 0.005 . 1 . . . . 118 . . . 6043 1 1371 . 1 1 120 120 VAL HG22 H 1 1.06973 0.005 . 1 . . . . 118 . . . 6043 1 1372 . 1 1 120 120 VAL HG23 H 1 1.06973 0.005 . 1 . . . . 118 . . . 6043 1 1373 . 1 1 121 121 ILE N N 15 118.223 0.05 . 1 . . . . 119 . . . 6043 1 1374 . 1 1 121 121 ILE H H 1 8.26173 0.005 . 1 . . . . 119 . . . 6043 1 1375 . 1 1 121 121 ILE CA C 13 64.737 0.07 . 1 . . . . 119 . . . 6043 1 1376 . 1 1 121 121 ILE HA H 1 3.64073 0.005 . 1 . . . . 119 . . . 6043 1 1377 . 1 1 121 121 ILE C C 13 178.077 0.07 . 1 . . . . 119 . . . 6043 1 1378 . 1 1 121 121 ILE CB C 13 37.887 0.07 . 1 . . . . 119 . . . 6043 1 1379 . 1 1 121 121 ILE HB H 1 1.87473 0.005 . 1 . . . . 119 . . . 6043 1 1380 . 1 1 121 121 ILE CG1 C 13 28.792 0.07 . 1 . . . . 119 . . . 6043 1 1381 . 1 1 121 121 ILE HG12 H 1 1.14373 0.005 . 1 . . . . 119 . . . 6043 1 1382 . 1 1 121 121 ILE HG13 H 1 1.14373 0.005 . 1 . . . . 119 . . . 6043 1 1383 . 1 1 121 121 ILE CG2 C 13 17.258 0.07 . 1 . . . . 119 . . . 6043 1 1384 . 1 1 121 121 ILE HG21 H 1 0.88673 0.005 . 1 . . . . 119 . . . 6043 1 1385 . 1 1 121 121 ILE HG22 H 1 0.88673 0.005 . 1 . . . . 119 . . . 6043 1 1386 . 1 1 121 121 ILE HG23 H 1 0.88673 0.005 . 1 . . . . 119 . . . 6043 1 1387 . 1 1 121 121 ILE CD1 C 13 13.829 0.07 . 1 . . . . 119 . . . 6043 1 1388 . 1 1 121 121 ILE HD11 H 1 0.77073 0.005 . 1 . . . . 119 . . . 6043 1 1389 . 1 1 121 121 ILE HD12 H 1 0.77073 0.005 . 1 . . . . 119 . . . 6043 1 1390 . 1 1 121 121 ILE HD13 H 1 0.77073 0.005 . 1 . . . . 119 . . . 6043 1 1391 . 1 1 122 122 ALA N N 15 120.973 0.05 . 1 . . . . 120 . . . 6043 1 1392 . 1 1 122 122 ALA H H 1 7.69673 0.005 . 1 . . . . 120 . . . 6043 1 1393 . 1 1 122 122 ALA CA C 13 54.417 0.07 . 1 . . . . 120 . . . 6043 1 1394 . 1 1 122 122 ALA HA H 1 4.16073 0.005 . 1 . . . . 120 . . . 6043 1 1395 . 1 1 122 122 ALA C C 13 179.157 0.07 . 1 . . . . 120 . . . 6043 1 1396 . 1 1 122 122 ALA CB C 13 18.447 0.07 . 1 . . . . 120 . . . 6043 1 1397 . 1 1 122 122 ALA HB1 H 1 1.51473 0.005 . 1 . . . . 120 . . . 6043 1 1398 . 1 1 122 122 ALA HB2 H 1 1.51473 0.005 . 1 . . . . 120 . . . 6043 1 1399 . 1 1 122 122 ALA HB3 H 1 1.51473 0.005 . 1 . . . . 120 . . . 6043 1 1400 . 1 1 123 123 SER N N 15 111.433 0.05 . 1 . . . . 121 . . . 6043 1 1401 . 1 1 123 123 SER H H 1 7.66773 0.005 . 1 . . . . 121 . . . 6043 1 1402 . 1 1 123 123 SER CA C 13 59.287 0.07 . 1 . . . . 121 . . . 6043 1 1403 . 1 1 123 123 SER HA H 1 4.39873 0.005 . 1 . . . . 121 . . . 6043 1 1404 . 1 1 123 123 SER C C 13 173.877 0.07 . 1 . . . . 121 . . . 6043 1 1405 . 1 1 123 123 SER CB C 13 63.927 0.07 . 1 . . . . 121 . . . 6043 1 1406 . 1 1 123 123 SER HB2 H 1 3.99073 0.005 . 1 . . . . 121 . . . 6043 1 1407 . 1 1 123 123 SER HB3 H 1 3.99073 0.005 . 1 . . . . 121 . . . 6043 1 1408 . 1 1 124 124 ALA N N 15 124.653 0.05 . 1 . . . . 122 . . . 6043 1 1409 . 1 1 124 124 ALA H H 1 7.25173 0.005 . 1 . . . . 122 . . . 6043 1 1410 . 1 1 124 124 ALA CA C 13 52.597 0.07 . 1 . . . . 122 . . . 6043 1 1411 . 1 1 124 124 ALA HA H 1 4.01473 0.005 . 1 . . . . 122 . . . 6043 1 1412 . 1 1 124 124 ALA C C 13 176.377 0.07 . 1 . . . . 122 . . . 6043 1 1413 . 1 1 124 124 ALA CB C 13 18.577 0.07 . 1 . . . . 122 . . . 6043 1 1414 . 1 1 124 124 ALA HB1 H 1 0.89373 0.005 . 1 . . . . 122 . . . 6043 1 1415 . 1 1 124 124 ALA HB2 H 1 0.89373 0.005 . 1 . . . . 122 . . . 6043 1 1416 . 1 1 124 124 ALA HB3 H 1 0.89373 0.005 . 1 . . . . 122 . . . 6043 1 1417 . 1 1 125 125 LYS N N 15 124.603 0.05 . 1 . . . . 123 . . . 6043 1 1418 . 1 1 125 125 LYS H H 1 7.36473 0.005 . 1 . . . . 123 . . . 6043 1 1419 . 1 1 125 125 LYS CA C 13 57.727 0.07 . 1 . . . . 123 . . . 6043 1 1420 . 1 1 125 125 LYS HA H 1 4.11373 0.005 . 1 . . . . 123 . . . 6043 1 1421 . 1 1 125 125 LYS C C 13 181.197 0.07 . 1 . . . . 123 . . . 6043 1 1422 . 1 1 125 125 LYS CB C 13 33.867 0.07 . 1 . . . . 123 . . . 6043 1 1423 . 1 1 125 125 LYS HB2 H 1 1.82773 0.005 . 1 . . . . 123 . . . 6043 1 1424 . 1 1 125 125 LYS HB3 H 1 1.71773 0.005 . 1 . . . . 123 . . . 6043 1 1425 . 1 1 125 125 LYS CG C 13 24.703 0.07 . 1 . . . . 123 . . . 6043 1 1426 . 1 1 125 125 LYS HG2 H 1 1.41773 0.005 . 1 . . . . 123 . . . 6043 1 1427 . 1 1 125 125 LYS HG3 H 1 1.41773 0.005 . 1 . . . . 123 . . . 6043 1 stop_ save_