data_4438 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4438 _Entry.Title ; 1H, 13C and 15N chemical Shift Assignments for SCP2 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-10-14 _Entry.Accession_date 1999-10-14 _Entry.Last_release_date 2000-03-23 _Entry.Original_release_date 2000-03-23 _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 Francisco 'Lopez Garcia' . . . 4438 2 Thomas Szyperski . . . 4438 3 James Dyer . H. . 4438 4 Thomas Choinowski . . . 4438 5 Udo Seedorf . . . 4438 6 Helmut Hauser . . . 4438 7 Kurt Wuthrich . . . 4438 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4438 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 755 4438 '13C chemical shifts' 301 4438 '15N chemical shifts' 124 4438 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 . . 2000-03-23 1999-10-14 original author . 4438 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4438 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20090956 _Citation.DOI . _Citation.PubMed_ID 10623549 _Citation.Full_citation . _Citation.Title ; NMR structure of the sterol carrier protein-2; implications for the biological role ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 295 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 595 _Citation.Page_last 603 _Citation.Year 2000 _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 Francisco 'Lopez Garcia' . . . 4438 1 2 Thomas Szyperski . . . 4438 1 3 James Dyer . H. . 4438 1 4 Thomas Choinowski . . . 4438 1 5 Udo Seedorf . . . 4438 1 6 Helmut Hauser . . . 4438 1 7 Kurt Wuthrich . . . 4438 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'sterol carrier protein 2' 4438 1 'protein structure' 4438 1 'protein dynamics' 4438 1 'nitroxide spin labels' 4438 1 'lipid binding' 4438 1 stop_ save_ save_ref1 _Citation.Sf_category citations _Citation.Sf_framecode ref1 _Citation.Entry_ID 4438 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Guntert, P., Dotsch, V., Wider, G., Wuthrich, K., Processing of multi-dimensional NMR data with the new software, J. Biomol. NMR 2, 619-629 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref2 _Citation.Sf_category citations _Citation.Sf_framecode ref2 _Citation.Entry_ID 4438 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels, C., Xia, T.H., Billeter, M., Buntert, P., Wuthrich, K., The program XEASY for computer-supported NMR spectral-analysis of biological macromolecules, J. Biomol. NMR 6, 1-10 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref3 _Citation.Sf_category citations _Citation.Sf_framecode ref3 _Citation.Entry_ID 4438 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert, P., Mumenthaler, C., Wuthrich, K., Torsion angle dynamics for NMR structure calculation with the new program DYANA. J. Mol. Biol. (1997) 273(1):283-98. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; 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 P Guntert P. . . 4438 4 2 C Mumenthaler C. . . 4438 4 3 K Wuthrich K. . . 4438 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SCP-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SCP-2 _Assembly.Entry_ID 4438 _Assembly.ID 1 _Assembly.Name 'Sterol carrier protein 2See' _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 'not reported' _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 4438 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 SCP-2 1 $SCP-2 . . . native . . . . . 4438 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 . PDB 1QND . 'A Chain A, Sterol Carrier Protein-2, Nmr, 20 Structures' . . . . 4438 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Sterol carrier protein 2See' system 4438 1 SCP-2 abbreviation 4438 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'See SWISS-PROT P22307' 4438 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SCP-2 _Entity.Sf_category entity _Entity.Sf_framecode SCP-2 _Entity.Entry_ID 4438 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Sterol carrier protein 2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSASDGFKANLVFKEIEKKL EEEGEQFVKKIGGIFAFKVK DGPGGKEATWVVDVKNGKGS VLPNSDKKADCTITMADSDF LALMTGKMNPQSAFFQGKLK ITGNMGLAMKLQNLQLQPGN AKL ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13242.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1C44 . "Sterol Carrier Protein 2 (Scp2) From Rabbit" . . . . . 100.00 123 97.56 97.56 9.19e-78 . . . . 4438 1 2 no PDB 1QND . "Sterol Carrier Protein-2, Nmr, 20 Structures" . . . . . 99.19 123 100.00 100.00 1.23e-79 . . . . 4438 1 3 no PDB 2C0L . "Tpr Domain Of Human Pex5p In Complex With Human Mscp2" . . . . . 99.19 122 100.00 100.00 1.19e-79 . . . . 4438 1 4 no DBJ BAG35708 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 547 100.00 100.00 1.84e-76 . . . . 4438 1 5 no DBJ BAG57810 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 523 100.00 100.00 1.15e-76 . . . . 4438 1 6 no DBJ BAG58208 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 466 100.00 100.00 3.52e-77 . . . . 4438 1 7 no DBJ BAG64455 . "unnamed protein product [Homo sapiens]" . . . . . 74.80 121 100.00 100.00 2.75e-57 . . . . 4438 1 8 no EMBL CAH91926 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 547 99.19 100.00 4.32e-76 . . . . 4438 1 9 no GB AAA03557 . "sterol carrier protein-X/sterol carrier protein-2 [Homo sapiens]" . . . . . 100.00 547 100.00 100.00 1.84e-76 . . . . 4438 1 10 no GB AAA03558 . "sterol carrier protein-2 [Homo sapiens]" . . . . . 100.00 289 100.00 100.00 8.81e-79 . . . . 4438 1 11 no GB AAA03559 . "sterol carrier protein-2 [Homo sapiens]" . . . . . 100.00 143 100.00 100.00 1.59e-80 . . . . 4438 1 12 no GB AAB41286 . "sterol carrier protein-X/sterol carrier protein-2 [Homo sapiens]" . . . . . 100.00 547 100.00 100.00 1.90e-76 . . . . 4438 1 13 no GB AAH05911 . "Sterol carrier protein 2 [Homo sapiens]" . . . . . 100.00 143 100.00 100.00 1.59e-80 . . . . 4438 1 14 no REF NP_001007100 . "non-specific lipid-transfer protein isoform 5 precursor [Homo sapiens]" . . . . . 100.00 143 100.00 100.00 1.59e-80 . . . . 4438 1 15 no REF NP_001007101 . "non-specific lipid-transfer protein isoform 4 [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.65e-80 . . . . 4438 1 16 no REF NP_001126116 . "non-specific lipid-transfer protein [Pongo abelii]" . . . . . 100.00 547 99.19 100.00 4.32e-76 . . . . 4438 1 17 no REF NP_001180528 . "non-specific lipid-transfer protein isoform 7 [Homo sapiens]" . . . . . 100.00 523 100.00 100.00 1.31e-76 . . . . 4438 1 18 no REF NP_001180529 . "non-specific lipid-transfer protein isoform 6 [Homo sapiens]" . . . . . 100.00 503 100.00 100.00 7.74e-77 . . . . 4438 1 19 no SP P22307 . "RecName: Full=Non-specific lipid-transfer protein; Short=NSL-TP; AltName: Full=Propanoyl-CoA C-acyltransferase; AltName: Full=S" . . . . . 100.00 547 100.00 100.00 1.84e-76 . . . . 4438 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Sterol carrier protein 2' common 4438 1 SCP-2 abbreviation 4438 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 . SER . 4438 1 2 . SER . 4438 1 3 . ALA . 4438 1 4 . SER . 4438 1 5 . ASP . 4438 1 6 . GLY . 4438 1 7 . PHE . 4438 1 8 . LYS . 4438 1 9 . ALA . 4438 1 10 . ASN . 4438 1 11 . LEU . 4438 1 12 . VAL . 4438 1 13 . PHE . 4438 1 14 . LYS . 4438 1 15 . GLU . 4438 1 16 . ILE . 4438 1 17 . GLU . 4438 1 18 . LYS . 4438 1 19 . LYS . 4438 1 20 . LEU . 4438 1 21 . GLU . 4438 1 22 . GLU . 4438 1 23 . GLU . 4438 1 24 . GLY . 4438 1 25 . GLU . 4438 1 26 . GLN . 4438 1 27 . PHE . 4438 1 28 . VAL . 4438 1 29 . LYS . 4438 1 30 . LYS . 4438 1 31 . ILE . 4438 1 32 . GLY . 4438 1 33 . GLY . 4438 1 34 . ILE . 4438 1 35 . PHE . 4438 1 36 . ALA . 4438 1 37 . PHE . 4438 1 38 . LYS . 4438 1 39 . VAL . 4438 1 40 . LYS . 4438 1 41 . ASP . 4438 1 42 . GLY . 4438 1 43 . PRO . 4438 1 44 . GLY . 4438 1 45 . GLY . 4438 1 46 . LYS . 4438 1 47 . GLU . 4438 1 48 . ALA . 4438 1 49 . THR . 4438 1 50 . TRP . 4438 1 51 . VAL . 4438 1 52 . VAL . 4438 1 53 . ASP . 4438 1 54 . VAL . 4438 1 55 . LYS . 4438 1 56 . ASN . 4438 1 57 . GLY . 4438 1 58 . LYS . 4438 1 59 . GLY . 4438 1 60 . SER . 4438 1 61 . VAL . 4438 1 62 . LEU . 4438 1 63 . PRO . 4438 1 64 . ASN . 4438 1 65 . SER . 4438 1 66 . ASP . 4438 1 67 . LYS . 4438 1 68 . LYS . 4438 1 69 . ALA . 4438 1 70 . ASP . 4438 1 71 . CYS . 4438 1 72 . THR . 4438 1 73 . ILE . 4438 1 74 . THR . 4438 1 75 . MET . 4438 1 76 . ALA . 4438 1 77 . ASP . 4438 1 78 . SER . 4438 1 79 . ASP . 4438 1 80 . PHE . 4438 1 81 . LEU . 4438 1 82 . ALA . 4438 1 83 . LEU . 4438 1 84 . MET . 4438 1 85 . THR . 4438 1 86 . GLY . 4438 1 87 . LYS . 4438 1 88 . MET . 4438 1 89 . ASN . 4438 1 90 . PRO . 4438 1 91 . GLN . 4438 1 92 . SER . 4438 1 93 . ALA . 4438 1 94 . PHE . 4438 1 95 . PHE . 4438 1 96 . GLN . 4438 1 97 . GLY . 4438 1 98 . LYS . 4438 1 99 . LEU . 4438 1 100 . LYS . 4438 1 101 . ILE . 4438 1 102 . THR . 4438 1 103 . GLY . 4438 1 104 . ASN . 4438 1 105 . MET . 4438 1 106 . GLY . 4438 1 107 . LEU . 4438 1 108 . ALA . 4438 1 109 . MET . 4438 1 110 . LYS . 4438 1 111 . LEU . 4438 1 112 . GLN . 4438 1 113 . ASN . 4438 1 114 . LEU . 4438 1 115 . GLN . 4438 1 116 . LEU . 4438 1 117 . GLN . 4438 1 118 . PRO . 4438 1 119 . GLY . 4438 1 120 . ASN . 4438 1 121 . ALA . 4438 1 122 . LYS . 4438 1 123 . LEU . 4438 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 . SER 1 1 4438 1 . SER 2 2 4438 1 . ALA 3 3 4438 1 . SER 4 4 4438 1 . ASP 5 5 4438 1 . GLY 6 6 4438 1 . PHE 7 7 4438 1 . LYS 8 8 4438 1 . ALA 9 9 4438 1 . ASN 10 10 4438 1 . LEU 11 11 4438 1 . VAL 12 12 4438 1 . PHE 13 13 4438 1 . LYS 14 14 4438 1 . GLU 15 15 4438 1 . ILE 16 16 4438 1 . GLU 17 17 4438 1 . LYS 18 18 4438 1 . LYS 19 19 4438 1 . LEU 20 20 4438 1 . GLU 21 21 4438 1 . GLU 22 22 4438 1 . GLU 23 23 4438 1 . GLY 24 24 4438 1 . GLU 25 25 4438 1 . GLN 26 26 4438 1 . PHE 27 27 4438 1 . VAL 28 28 4438 1 . LYS 29 29 4438 1 . LYS 30 30 4438 1 . ILE 31 31 4438 1 . GLY 32 32 4438 1 . GLY 33 33 4438 1 . ILE 34 34 4438 1 . PHE 35 35 4438 1 . ALA 36 36 4438 1 . PHE 37 37 4438 1 . LYS 38 38 4438 1 . VAL 39 39 4438 1 . LYS 40 40 4438 1 . ASP 41 41 4438 1 . GLY 42 42 4438 1 . PRO 43 43 4438 1 . GLY 44 44 4438 1 . GLY 45 45 4438 1 . LYS 46 46 4438 1 . GLU 47 47 4438 1 . ALA 48 48 4438 1 . THR 49 49 4438 1 . TRP 50 50 4438 1 . VAL 51 51 4438 1 . VAL 52 52 4438 1 . ASP 53 53 4438 1 . VAL 54 54 4438 1 . LYS 55 55 4438 1 . ASN 56 56 4438 1 . GLY 57 57 4438 1 . LYS 58 58 4438 1 . GLY 59 59 4438 1 . SER 60 60 4438 1 . VAL 61 61 4438 1 . LEU 62 62 4438 1 . PRO 63 63 4438 1 . ASN 64 64 4438 1 . SER 65 65 4438 1 . ASP 66 66 4438 1 . LYS 67 67 4438 1 . LYS 68 68 4438 1 . ALA 69 69 4438 1 . ASP 70 70 4438 1 . CYS 71 71 4438 1 . THR 72 72 4438 1 . ILE 73 73 4438 1 . THR 74 74 4438 1 . MET 75 75 4438 1 . ALA 76 76 4438 1 . ASP 77 77 4438 1 . SER 78 78 4438 1 . ASP 79 79 4438 1 . PHE 80 80 4438 1 . LEU 81 81 4438 1 . ALA 82 82 4438 1 . LEU 83 83 4438 1 . MET 84 84 4438 1 . THR 85 85 4438 1 . GLY 86 86 4438 1 . LYS 87 87 4438 1 . MET 88 88 4438 1 . ASN 89 89 4438 1 . PRO 90 90 4438 1 . GLN 91 91 4438 1 . SER 92 92 4438 1 . ALA 93 93 4438 1 . PHE 94 94 4438 1 . PHE 95 95 4438 1 . GLN 96 96 4438 1 . GLY 97 97 4438 1 . LYS 98 98 4438 1 . LEU 99 99 4438 1 . LYS 100 100 4438 1 . ILE 101 101 4438 1 . THR 102 102 4438 1 . GLY 103 103 4438 1 . ASN 104 104 4438 1 . MET 105 105 4438 1 . GLY 106 106 4438 1 . LEU 107 107 4438 1 . ALA 108 108 4438 1 . MET 109 109 4438 1 . LYS 110 110 4438 1 . LEU 111 111 4438 1 . GLN 112 112 4438 1 . ASN 113 113 4438 1 . LEU 114 114 4438 1 . GLN 115 115 4438 1 . LEU 116 116 4438 1 . GLN 117 117 4438 1 . PRO 118 118 4438 1 . GLY 119 119 4438 1 . ASN 120 120 4438 1 . ALA 121 121 4438 1 . LYS 122 122 4438 1 . LEU 123 123 4438 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4438 _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 $SCP-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . liver . . . . . . . . . . . . . . . . . 4438 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 4438 _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 $SCP-2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'XJ-1 Blue' . . . . . . . . . . . . plasmid . . pGEX-2T/hSCP2 . . . . . . 4438 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 4438 _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 'Sterol carrier protein 2' [U-15N] . . 1 $SCP-2 . . 1.0 . . mM . . . . 4438 1 stop_ save_ save_sample2 _Sample.Sf_category sample _Sample.Sf_framecode sample2 _Sample.Entry_ID 4438 _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 'Sterol carrier protein 2' '[U-13C; U-15N]' . . 1 $SCP-2 . . 1 . . mM . . . . 4438 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_set1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_set1 _Sample_condition_list.Entry_ID 4438 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 n/a 4438 1 temperature 309 1 K 4438 1 'ionic strength' 0.45 . M 4438 1 stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 4438 _Software.ID 1 _Software.Name PROSA _Software.Version 4.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Processing of NMR data' 4438 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref1 4438 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4438 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR spectral analysis' 4438 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref2 4438 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4438 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 4438 3 'Torsion angle dynamics' 4438 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref3 4438 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4438 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity+ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4438 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4438 _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_1 Varian Unity+ . 750 . . . 4438 1 2 NMR_spectrometer_2 Bruker AMX . 600 . . . 4438 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 4438 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $conditions_set1 . . . . . . . . . . . . . . . . . . . . . 4438 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $conditions_set1 . . . . . . . . . . . . . . . . . . . . . 4438 1 3 HNCACBCA(CO)NH . . . . . . . . . . . . . . . . 1 $conditions_set1 . . . . . . . . . . . . . . . . . . . . . 4438 1 4 1H-13C-NOESY . . . . . . . . . . . . . . . . 1 $conditions_set1 . . . . . . . . . . . . . . . . . . . . . 4438 1 5 HCCH-COSY . . . . . . . . . . . . . . . . 1 $conditions_set1 . . . . . . . . . . . . . . . . . . . . . 4438 1 6 'four channels, Z-gradient, triple resonance probe' . . . . . . . . . . . . . . . . 1 $conditions_set1 . . . . . . . . . . . . . . . . . . . . . 4438 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4438 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4438 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4438 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4438 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 1H-13C-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4438 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4438 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'four channels, Z-gradient, triple resonance probe' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4438 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4438 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4438 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4438 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_shiftset1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shiftset1 _Assigned_chem_shift_list.Entry_ID 4438 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_set1 _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 $sample1 . 4438 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 15 117.4 . . 1 . . . . . . . . 4438 1 2 . 1 1 2 2 SER H H 1 8.41 . . 1 . . . . . . . . 4438 1 3 . 1 1 2 2 SER CA C 13 58.1 . . 1 . . . . . . . . 4438 1 4 . 1 1 2 2 SER HA H 1 4.51 . . 1 . . . . . . . . 4438 1 5 . 1 1 2 2 SER CB C 13 64.0 . . 1 . . . . . . . . 4438 1 6 . 1 1 2 2 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4438 1 7 . 1 1 2 2 SER HB3 H 1 3.88 . . 1 . . . . . . . . 4438 1 8 . 1 1 3 3 ALA N N 15 126.0 . . 1 . . . . . . . . 4438 1 9 . 1 1 3 3 ALA H H 1 8.46 . . 1 . . . . . . . . 4438 1 10 . 1 1 3 3 ALA CA C 13 53.6 . . 1 . . . . . . . . 4438 1 11 . 1 1 3 3 ALA HA H 1 4.26 . . 1 . . . . . . . . 4438 1 12 . 1 1 3 3 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4438 1 13 . 1 1 3 3 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4438 1 14 . 1 1 3 3 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4438 1 15 . 1 1 3 3 ALA CB C 13 18.9 . . 1 . . . . . . . . 4438 1 16 . 1 1 4 4 SER N N 15 112.2 . . 1 . . . . . . . . 4438 1 17 . 1 1 4 4 SER H H 1 8.09 . . 1 . . . . . . . . 4438 1 18 . 1 1 4 4 SER CA C 13 58.4 . . 1 . . . . . . . . 4438 1 19 . 1 1 4 4 SER HA H 1 4.32 . . 1 . . . . . . . . 4438 1 20 . 1 1 4 4 SER CB C 13 63.3 . . 1 . . . . . . . . 4438 1 21 . 1 1 4 4 SER HB2 H 1 3.49 . . 2 . . . . . . . . 4438 1 22 . 1 1 4 4 SER HB3 H 1 3.83 . . 2 . . . . . . . . 4438 1 23 . 1 1 5 5 ASP N N 15 121.8 . . 1 . . . . . . . . 4438 1 24 . 1 1 5 5 ASP H H 1 7.94 . . 1 . . . . . . . . 4438 1 25 . 1 1 5 5 ASP CA C 13 55.8 . . 1 . . . . . . . . 4438 1 26 . 1 1 5 5 ASP HA H 1 4.54 . . 1 . . . . . . . . 4438 1 27 . 1 1 5 5 ASP CB C 13 40.9 . . 1 . . . . . . . . 4438 1 28 . 1 1 5 5 ASP HB2 H 1 2.72 . . 1 . . . . . . . . 4438 1 29 . 1 1 5 5 ASP HB3 H 1 2.72 . . 1 . . . . . . . . 4438 1 30 . 1 1 6 6 GLY N N 15 107.6 . . 1 . . . . . . . . 4438 1 31 . 1 1 6 6 GLY H H 1 8.49 . . 1 . . . . . . . . 4438 1 32 . 1 1 6 6 GLY CA C 13 45.5 . . 1 . . . . . . . . 4438 1 33 . 1 1 6 6 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 4438 1 34 . 1 1 6 6 GLY HA3 H 1 4.02 . . 1 . . . . . . . . 4438 1 35 . 1 1 7 7 PHE N N 15 120.3 . . 1 . . . . . . . . 4438 1 36 . 1 1 7 7 PHE H H 1 8.03 . . 1 . . . . . . . . 4438 1 37 . 1 1 7 7 PHE CA C 13 58.4 . . 1 . . . . . . . . 4438 1 38 . 1 1 7 7 PHE HA H 1 4.45 . . 1 . . . . . . . . 4438 1 39 . 1 1 7 7 PHE CB C 13 38.0 . . 1 . . . . . . . . 4438 1 40 . 1 1 7 7 PHE HB2 H 1 3.38 . . 1 . . . . . . . . 4438 1 41 . 1 1 7 7 PHE HB3 H 1 3.38 . . 1 . . . . . . . . 4438 1 42 . 1 1 7 7 PHE HD1 H 1 7.46 . . 1 . . . . . . . . 4438 1 43 . 1 1 7 7 PHE HD2 H 1 7.46 . . 1 . . . . . . . . 4438 1 44 . 1 1 7 7 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 4438 1 45 . 1 1 7 7 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 4438 1 46 . 1 1 7 7 PHE HZ H 1 6.85 . . 1 . . . . . . . . 4438 1 47 . 1 1 8 8 LYS N N 15 133.6 . . 1 . . . . . . . . 4438 1 48 . 1 1 8 8 LYS H H 1 12.22 . . 1 . . . . . . . . 4438 1 49 . 1 1 8 8 LYS CA C 13 59.1 . . 1 . . . . . . . . 4438 1 50 . 1 1 8 8 LYS HA H 1 4.11 . . 1 . . . . . . . . 4438 1 51 . 1 1 8 8 LYS CB C 13 31.6 . . 1 . . . . . . . . 4438 1 52 . 1 1 8 8 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4438 1 53 . 1 1 8 8 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4438 1 54 . 1 1 9 9 ALA N N 15 119.8 . . 1 . . . . . . . . 4438 1 55 . 1 1 9 9 ALA H H 1 10.70 . . 1 . . . . . . . . 4438 1 56 . 1 1 9 9 ALA CA C 13 54.5 . . 1 . . . . . . . . 4438 1 57 . 1 1 9 9 ALA HA H 1 3.70 . . 1 . . . . . . . . 4438 1 58 . 1 1 9 9 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 4438 1 59 . 1 1 9 9 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 4438 1 60 . 1 1 9 9 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 4438 1 61 . 1 1 9 9 ALA CB C 13 19.9 . . 1 . . . . . . . . 4438 1 62 . 1 1 10 10 ASN N N 15 113.6 . . 1 . . . . . . . . 4438 1 63 . 1 1 10 10 ASN H H 1 7.57 . . 1 . . . . . . . . 4438 1 64 . 1 1 10 10 ASN CA C 13 57.1 . . 1 . . . . . . . . 4438 1 65 . 1 1 10 10 ASN HA H 1 4.39 . . 1 . . . . . . . . 4438 1 66 . 1 1 10 10 ASN CB C 13 39.4 . . 1 . . . . . . . . 4438 1 67 . 1 1 10 10 ASN HB2 H 1 3.09 . . 2 . . . . . . . . 4438 1 68 . 1 1 10 10 ASN HB3 H 1 2.98 . . 2 . . . . . . . . 4438 1 69 . 1 1 10 10 ASN ND2 N 15 113.6 . . 1 . . . . . . . . 4438 1 70 . 1 1 10 10 ASN HD21 H 1 7.85 . . 1 . . . . . . . . 4438 1 71 . 1 1 10 10 ASN HD22 H 1 7.36 . . 1 . . . . . . . . 4438 1 72 . 1 1 11 11 LEU N N 15 117.0 . . 1 . . . . . . . . 4438 1 73 . 1 1 11 11 LEU H H 1 7.55 . . 1 . . . . . . . . 4438 1 74 . 1 1 11 11 LEU CA C 13 57.7 . . 1 . . . . . . . . 4438 1 75 . 1 1 11 11 LEU HA H 1 4.01 . . 1 . . . . . . . . 4438 1 76 . 1 1 11 11 LEU CB C 13 41.5 . . 1 . . . . . . . . 4438 1 77 . 1 1 11 11 LEU HB2 H 1 1.54 . . 2 . . . . . . . . 4438 1 78 . 1 1 11 11 LEU HB3 H 1 1.90 . . 2 . . . . . . . . 4438 1 79 . 1 1 11 11 LEU CG C 13 27.0 . . 1 . . . . . . . . 4438 1 80 . 1 1 11 11 LEU HG H 1 1.76 . . 1 . . . . . . . . 4438 1 81 . 1 1 11 11 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4438 1 82 . 1 1 11 11 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4438 1 83 . 1 1 11 11 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4438 1 84 . 1 1 11 11 LEU HD21 H 1 0.85 . . 1 . . . . . . . . 4438 1 85 . 1 1 11 11 LEU HD22 H 1 0.85 . . 1 . . . . . . . . 4438 1 86 . 1 1 11 11 LEU HD23 H 1 0.85 . . 1 . . . . . . . . 4438 1 87 . 1 1 11 11 LEU CD1 C 13 24.7 . . 1 . . . . . . . . 4438 1 88 . 1 1 11 11 LEU CD2 C 13 23.6 . . 1 . . . . . . . . 4438 1 89 . 1 1 12 12 VAL N N 15 117.0 . . 1 . . . . . . . . 4438 1 90 . 1 1 12 12 VAL H H 1 6.75 . . 1 . . . . . . . . 4438 1 91 . 1 1 12 12 VAL CA C 13 65.0 . . 1 . . . . . . . . 4438 1 92 . 1 1 12 12 VAL HA H 1 3.32 . . 1 . . . . . . . . 4438 1 93 . 1 1 12 12 VAL CB C 13 31.2 . . 1 . . . . . . . . 4438 1 94 . 1 1 12 12 VAL HB H 1 1.68 . . 1 . . . . . . . . 4438 1 95 . 1 1 12 12 VAL HG11 H 1 0.09 . . 1 . . . . . . . . 4438 1 96 . 1 1 12 12 VAL HG12 H 1 0.09 . . 1 . . . . . . . . 4438 1 97 . 1 1 12 12 VAL HG13 H 1 0.09 . . 1 . . . . . . . . 4438 1 98 . 1 1 12 12 VAL HG21 H 1 0.56 . . 1 . . . . . . . . 4438 1 99 . 1 1 12 12 VAL HG22 H 1 0.56 . . 1 . . . . . . . . 4438 1 100 . 1 1 12 12 VAL HG23 H 1 0.56 . . 1 . . . . . . . . 4438 1 101 . 1 1 12 12 VAL CG1 C 13 20.6 . . 1 . . . . . . . . 4438 1 102 . 1 1 12 12 VAL CG2 C 13 21.9 . . 1 . . . . . . . . 4438 1 103 . 1 1 13 13 PHE N N 15 116.5 . . 1 . . . . . . . . 4438 1 104 . 1 1 13 13 PHE H H 1 7.62 . . 1 . . . . . . . . 4438 1 105 . 1 1 13 13 PHE CA C 13 63.6 . . 1 . . . . . . . . 4438 1 106 . 1 1 13 13 PHE HA H 1 3.89 . . 1 . . . . . . . . 4438 1 107 . 1 1 13 13 PHE CB C 13 37.8 . . 1 . . . . . . . . 4438 1 108 . 1 1 13 13 PHE HB2 H 1 2.28 . . 2 . . . . . . . . 4438 1 109 . 1 1 13 13 PHE HB3 H 1 2.83 . . 2 . . . . . . . . 4438 1 110 . 1 1 13 13 PHE HD1 H 1 5.89 . . 1 . . . . . . . . 4438 1 111 . 1 1 13 13 PHE HD2 H 1 5.89 . . 1 . . . . . . . . 4438 1 112 . 1 1 13 13 PHE HE1 H 1 7.06 . . 1 . . . . . . . . 4438 1 113 . 1 1 13 13 PHE HE2 H 1 7.06 . . 1 . . . . . . . . 4438 1 114 . 1 1 14 14 LYS N N 15 119.8 . . 1 . . . . . . . . 4438 1 115 . 1 1 14 14 LYS H H 1 8.04 . . 1 . . . . . . . . 4438 1 116 . 1 1 14 14 LYS CA C 13 59.1 . . 1 . . . . . . . . 4438 1 117 . 1 1 14 14 LYS HA H 1 4.25 . . 1 . . . . . . . . 4438 1 118 . 1 1 14 14 LYS CB C 13 31.5 . . 1 . . . . . . . . 4438 1 119 . 1 1 14 14 LYS HB2 H 1 1.89 . . 2 . . . . . . . . 4438 1 120 . 1 1 14 14 LYS HB3 H 1 1.99 . . 2 . . . . . . . . 4438 1 121 . 1 1 14 14 LYS CG C 13 24.4 . . 1 . . . . . . . . 4438 1 122 . 1 1 14 14 LYS HG2 H 1 1.57 . . 1 . . . . . . . . 4438 1 123 . 1 1 14 14 LYS HG3 H 1 1.57 . . 1 . . . . . . . . 4438 1 124 . 1 1 14 14 LYS CD C 13 28.6 . . 1 . . . . . . . . 4438 1 125 . 1 1 14 14 LYS HD2 H 1 1.74 . . 1 . . . . . . . . 4438 1 126 . 1 1 14 14 LYS HD3 H 1 1.74 . . 1 . . . . . . . . 4438 1 127 . 1 1 14 14 LYS HE2 H 1 3.07 . . 1 . . . . . . . . 4438 1 128 . 1 1 14 14 LYS HE3 H 1 3.07 . . 1 . . . . . . . . 4438 1 129 . 1 1 15 15 GLU N N 15 118.9 . . 1 . . . . . . . . 4438 1 130 . 1 1 15 15 GLU H H 1 7.32 . . 1 . . . . . . . . 4438 1 131 . 1 1 15 15 GLU CA C 13 58.8 . . 1 . . . . . . . . 4438 1 132 . 1 1 15 15 GLU HA H 1 4.16 . . 1 . . . . . . . . 4438 1 133 . 1 1 15 15 GLU CB C 13 29.0 . . 1 . . . . . . . . 4438 1 134 . 1 1 15 15 GLU HB2 H 1 2.05 . . 1 . . . . . . . . 4438 1 135 . 1 1 15 15 GLU HB3 H 1 2.05 . . 1 . . . . . . . . 4438 1 136 . 1 1 15 15 GLU CG C 13 35.8 . . 1 . . . . . . . . 4438 1 137 . 1 1 15 15 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 4438 1 138 . 1 1 15 15 GLU HG3 H 1 2.33 . . 2 . . . . . . . . 4438 1 139 . 1 1 16 16 ILE N N 15 120.8 . . 1 . . . . . . . . 4438 1 140 . 1 1 16 16 ILE H H 1 8.37 . . 1 . . . . . . . . 4438 1 141 . 1 1 16 16 ILE CA C 13 65.9 . . 1 . . . . . . . . 4438 1 142 . 1 1 16 16 ILE HA H 1 3.43 . . 1 . . . . . . . . 4438 1 143 . 1 1 16 16 ILE CB C 13 37.7 . . 1 . . . . . . . . 4438 1 144 . 1 1 16 16 ILE HB H 1 1.82 . . 1 . . . . . . . . 4438 1 145 . 1 1 16 16 ILE HG21 H 1 0.71 . . 1 . . . . . . . . 4438 1 146 . 1 1 16 16 ILE HG22 H 1 0.71 . . 1 . . . . . . . . 4438 1 147 . 1 1 16 16 ILE HG23 H 1 0.71 . . 1 . . . . . . . . 4438 1 148 . 1 1 16 16 ILE CG2 C 13 17.0 . . 1 . . . . . . . . 4438 1 149 . 1 1 16 16 ILE CG1 C 13 29.0 . . 1 . . . . . . . . 4438 1 150 . 1 1 16 16 ILE HG12 H 1 0.79 . . 1 . . . . . . . . 4438 1 151 . 1 1 16 16 ILE HG13 H 1 1.65 . . 1 . . . . . . . . 4438 1 152 . 1 1 16 16 ILE HD11 H 1 0.38 . . 1 . . . . . . . . 4438 1 153 . 1 1 16 16 ILE HD12 H 1 0.38 . . 1 . . . . . . . . 4438 1 154 . 1 1 16 16 ILE HD13 H 1 0.38 . . 1 . . . . . . . . 4438 1 155 . 1 1 16 16 ILE CD1 C 13 13.0 . . 1 . . . . . . . . 4438 1 156 . 1 1 17 17 GLU N N 15 119.4 . . 1 . . . . . . . . 4438 1 157 . 1 1 17 17 GLU H H 1 8.45 . . 1 . . . . . . . . 4438 1 158 . 1 1 17 17 GLU CA C 13 60.3 . . 1 . . . . . . . . 4438 1 159 . 1 1 17 17 GLU HA H 1 3.77 . . 1 . . . . . . . . 4438 1 160 . 1 1 17 17 GLU CB C 13 29.9 . . 1 . . . . . . . . 4438 1 161 . 1 1 17 17 GLU HB2 H 1 2.17 . . 1 . . . . . . . . 4438 1 162 . 1 1 17 17 GLU HB3 H 1 2.29 . . 1 . . . . . . . . 4438 1 163 . 1 1 17 17 GLU CG C 13 36.4 . . 1 . . . . . . . . 4438 1 164 . 1 1 17 17 GLU HG2 H 1 2.44 . . 1 . . . . . . . . 4438 1 165 . 1 1 17 17 GLU HG3 H 1 2.44 . . 1 . . . . . . . . 4438 1 166 . 1 1 18 18 LYS N N 15 118.4 . . 1 . . . . . . . . 4438 1 167 . 1 1 18 18 LYS H H 1 7.45 . . 1 . . . . . . . . 4438 1 168 . 1 1 18 18 LYS CA C 13 59.0 . . 1 . . . . . . . . 4438 1 169 . 1 1 18 18 LYS HA H 1 4.12 . . 1 . . . . . . . . 4438 1 170 . 1 1 18 18 LYS CB C 13 32.2 . . 1 . . . . . . . . 4438 1 171 . 1 1 18 18 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 4438 1 172 . 1 1 18 18 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 4438 1 173 . 1 1 19 19 LYS N N 15 119.4 . . 1 . . . . . . . . 4438 1 174 . 1 1 19 19 LYS H H 1 7.91 . . 1 . . . . . . . . 4438 1 175 . 1 1 19 19 LYS CA C 13 58.4 . . 1 . . . . . . . . 4438 1 176 . 1 1 19 19 LYS HA H 1 4.16 . . 1 . . . . . . . . 4438 1 177 . 1 1 19 19 LYS CB C 13 31.6 . . 1 . . . . . . . . 4438 1 178 . 1 1 19 19 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 4438 1 179 . 1 1 19 19 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 4438 1 180 . 1 1 19 19 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 4438 1 181 . 1 1 19 19 LYS HG3 H 1 1.38 . . 1 . . . . . . . . 4438 1 182 . 1 1 20 20 LEU N N 15 117.4 . . 1 . . . . . . . . 4438 1 183 . 1 1 20 20 LEU H H 1 8.46 . . 1 . . . . . . . . 4438 1 184 . 1 1 20 20 LEU CA C 13 56.8 . . 1 . . . . . . . . 4438 1 185 . 1 1 20 20 LEU HA H 1 3.94 . . 1 . . . . . . . . 4438 1 186 . 1 1 20 20 LEU CB C 13 39.6 . . 1 . . . . . . . . 4438 1 187 . 1 1 20 20 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 4438 1 188 . 1 1 20 20 LEU HB3 H 1 1.87 . . 1 . . . . . . . . 4438 1 189 . 1 1 20 20 LEU CG C 13 26.2 . . 1 . . . . . . . . 4438 1 190 . 1 1 20 20 LEU HG H 1 1.84 . . 1 . . . . . . . . 4438 1 191 . 1 1 20 20 LEU HD11 H 1 0.63 . . 1 . . . . . . . . 4438 1 192 . 1 1 20 20 LEU HD12 H 1 0.63 . . 1 . . . . . . . . 4438 1 193 . 1 1 20 20 LEU HD13 H 1 0.63 . . 1 . . . . . . . . 4438 1 194 . 1 1 20 20 LEU HD21 H 1 0.65 . . 1 . . . . . . . . 4438 1 195 . 1 1 20 20 LEU HD22 H 1 0.65 . . 1 . . . . . . . . 4438 1 196 . 1 1 20 20 LEU HD23 H 1 0.65 . . 1 . . . . . . . . 4438 1 197 . 1 1 20 20 LEU CD1 C 13 22.1 . . 1 . . . . . . . . 4438 1 198 . 1 1 20 20 LEU CD2 C 13 25.8 . . 1 . . . . . . . . 4438 1 199 . 1 1 21 21 GLU N N 15 120.5 . . 1 . . . . . . . . 4438 1 200 . 1 1 21 21 GLU H H 1 8.05 . . 1 . . . . . . . . 4438 1 201 . 1 1 21 21 GLU CA C 13 59.5 . . 1 . . . . . . . . 4438 1 202 . 1 1 21 21 GLU HA H 1 4.04 . . 1 . . . . . . . . 4438 1 203 . 1 1 21 21 GLU CB C 13 29.2 . . 1 . . . . . . . . 4438 1 204 . 1 1 21 21 GLU HB2 H 1 2.20 . . 1 . . . . . . . . 4438 1 205 . 1 1 21 21 GLU HB3 H 1 2.30 . . 1 . . . . . . . . 4438 1 206 . 1 1 21 21 GLU CG C 13 36.1 . . 1 . . . . . . . . 4438 1 207 . 1 1 21 21 GLU HG2 H 1 2.32 . . 2 . . . . . . . . 4438 1 208 . 1 1 21 21 GLU HG3 H 1 2.48 . . 2 . . . . . . . . 4438 1 209 . 1 1 22 22 GLU N N 15 116.2 . . 1 . . . . . . . . 4438 1 210 . 1 1 22 22 GLU H H 1 7.70 . . 1 . . . . . . . . 4438 1 211 . 1 1 22 22 GLU CA C 13 58.4 . . 1 . . . . . . . . 4438 1 212 . 1 1 22 22 GLU HA H 1 4.30 . . 1 . . . . . . . . 4438 1 213 . 1 1 22 22 GLU CB C 13 31.2 . . 1 . . . . . . . . 4438 1 214 . 1 1 22 22 GLU HB2 H 1 2.17 . . 1 . . . . . . . . 4438 1 215 . 1 1 22 22 GLU HB3 H 1 2.17 . . 1 . . . . . . . . 4438 1 216 . 1 1 22 22 GLU CG C 13 36.1 . . 1 . . . . . . . . 4438 1 217 . 1 1 22 22 GLU HG2 H 1 2.29 . . 2 . . . . . . . . 4438 1 218 . 1 1 22 22 GLU HG3 H 1 2.52 . . 2 . . . . . . . . 4438 1 219 . 1 1 23 23 GLU N N 15 116.0 . . 1 . . . . . . . . 4438 1 220 . 1 1 23 23 GLU H H 1 8.63 . . 1 . . . . . . . . 4438 1 221 . 1 1 23 23 GLU CA C 13 55.8 . . 1 . . . . . . . . 4438 1 222 . 1 1 23 23 GLU HA H 1 4.87 . . 1 . . . . . . . . 4438 1 223 . 1 1 23 23 GLU CB C 13 31.3 . . 1 . . . . . . . . 4438 1 224 . 1 1 23 23 GLU HB2 H 1 1.93 . . 2 . . . . . . . . 4438 1 225 . 1 1 23 23 GLU HB3 H 1 2.31 . . 2 . . . . . . . . 4438 1 226 . 1 1 23 23 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 4438 1 227 . 1 1 23 23 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 4438 1 228 . 1 1 24 24 GLY N N 15 109.9 . . 1 . . . . . . . . 4438 1 229 . 1 1 24 24 GLY H H 1 8.22 . . 1 . . . . . . . . 4438 1 230 . 1 1 24 24 GLY CA C 13 49.9 . . 1 . . . . . . . . 4438 1 231 . 1 1 24 24 GLY HA2 H 1 3.88 . . 1 . . . . . . . . 4438 1 232 . 1 1 24 24 GLY HA3 H 1 5.16 . . 1 . . . . . . . . 4438 1 233 . 1 1 25 25 GLU N N 15 119.4 . . 1 . . . . . . . . 4438 1 234 . 1 1 25 25 GLU H H 1 9.38 . . 1 . . . . . . . . 4438 1 235 . 1 1 25 25 GLU CA C 13 60.0 . . 1 . . . . . . . . 4438 1 236 . 1 1 25 25 GLU HA H 1 4.08 . . 1 . . . . . . . . 4438 1 237 . 1 1 25 25 GLU CB C 13 29.2 . . 1 . . . . . . . . 4438 1 238 . 1 1 25 25 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 4438 1 239 . 1 1 25 25 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 4438 1 240 . 1 1 25 25 GLU CG C 13 36.7 . . 1 . . . . . . . . 4438 1 241 . 1 1 25 25 GLU HG2 H 1 2.26 . . 2 . . . . . . . . 4438 1 242 . 1 1 25 25 GLU HG3 H 1 2.34 . . 2 . . . . . . . . 4438 1 243 . 1 1 26 26 GLN N N 15 116.3 . . 1 . . . . . . . . 4438 1 244 . 1 1 26 26 GLN H H 1 8.00 . . 1 . . . . . . . . 4438 1 245 . 1 1 26 26 GLN CA C 13 58.1 . . 1 . . . . . . . . 4438 1 246 . 1 1 26 26 GLN HA H 1 4.10 . . 1 . . . . . . . . 4438 1 247 . 1 1 26 26 GLN CB C 13 28.3 . . 1 . . . . . . . . 4438 1 248 . 1 1 26 26 GLN HB2 H 1 2.15 . . 1 . . . . . . . . 4438 1 249 . 1 1 26 26 GLN HB3 H 1 2.02 . . 1 . . . . . . . . 4438 1 250 . 1 1 26 26 GLN CG C 13 33.8 . . 1 . . . . . . . . 4438 1 251 . 1 1 26 26 GLN HG2 H 1 2.39 . . 1 . . . . . . . . 4438 1 252 . 1 1 26 26 GLN HG3 H 1 2.39 . . 1 . . . . . . . . 4438 1 253 . 1 1 26 26 GLN NE2 N 15 111.8 . . 1 . . . . . . . . 4438 1 254 . 1 1 26 26 GLN HE21 H 1 7.51 . . 1 . . . . . . . . 4438 1 255 . 1 1 26 26 GLN HE22 H 1 6.83 . . 1 . . . . . . . . 4438 1 256 . 1 1 27 27 PHE N N 15 119.0 . . 1 . . . . . . . . 4438 1 257 . 1 1 27 27 PHE H H 1 7.69 . . 1 . . . . . . . . 4438 1 258 . 1 1 27 27 PHE CA C 13 62.1 . . 1 . . . . . . . . 4438 1 259 . 1 1 27 27 PHE HA H 1 4.13 . . 1 . . . . . . . . 4438 1 260 . 1 1 27 27 PHE CB C 13 39.3 . . 1 . . . . . . . . 4438 1 261 . 1 1 27 27 PHE HB2 H 1 2.88 . . 2 . . . . . . . . 4438 1 262 . 1 1 27 27 PHE HB3 H 1 3.12 . . 2 . . . . . . . . 4438 1 263 . 1 1 27 27 PHE HD1 H 1 7.10 . . 1 . . . . . . . . 4438 1 264 . 1 1 27 27 PHE HD2 H 1 7.10 . . 1 . . . . . . . . 4438 1 265 . 1 1 27 27 PHE HE1 H 1 7.34 . . 1 . . . . . . . . 4438 1 266 . 1 1 27 27 PHE HE2 H 1 7.34 . . 1 . . . . . . . . 4438 1 267 . 1 1 28 28 VAL N N 15 119.8 . . 1 . . . . . . . . 4438 1 268 . 1 1 28 28 VAL H H 1 8.49 . . 1 . . . . . . . . 4438 1 269 . 1 1 28 28 VAL CA C 13 65.5 . . 1 . . . . . . . . 4438 1 270 . 1 1 28 28 VAL HA H 1 3.87 . . 1 . . . . . . . . 4438 1 271 . 1 1 28 28 VAL CB C 13 31.2 . . 1 . . . . . . . . 4438 1 272 . 1 1 28 28 VAL HB H 1 2.00 . . 1 . . . . . . . . 4438 1 273 . 1 1 28 28 VAL HG11 H 1 0.64 . . 1 . . . . . . . . 4438 1 274 . 1 1 28 28 VAL HG12 H 1 0.64 . . 1 . . . . . . . . 4438 1 275 . 1 1 28 28 VAL HG13 H 1 0.64 . . 1 . . . . . . . . 4438 1 276 . 1 1 28 28 VAL HG21 H 1 0.70 . . 1 . . . . . . . . 4438 1 277 . 1 1 28 28 VAL HG22 H 1 0.70 . . 1 . . . . . . . . 4438 1 278 . 1 1 28 28 VAL HG23 H 1 0.70 . . 1 . . . . . . . . 4438 1 279 . 1 1 28 28 VAL CG1 C 13 21.1 . . 1 . . . . . . . . 4438 1 280 . 1 1 28 28 VAL CG2 C 13 21.9 . . 1 . . . . . . . . 4438 1 281 . 1 1 29 29 LYS N N 15 117.2 . . 1 . . . . . . . . 4438 1 282 . 1 1 29 29 LYS H H 1 7.51 . . 1 . . . . . . . . 4438 1 283 . 1 1 29 29 LYS CA C 13 58.7 . . 1 . . . . . . . . 4438 1 284 . 1 1 29 29 LYS HA H 1 3.99 . . 1 . . . . . . . . 4438 1 285 . 1 1 29 29 LYS CB C 13 32.6 . . 1 . . . . . . . . 4438 1 286 . 1 1 29 29 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 4438 1 287 . 1 1 29 29 LYS HB3 H 1 1.87 . . 1 . . . . . . . . 4438 1 288 . 1 1 29 29 LYS HG2 H 1 1.44 . . 2 . . . . . . . . 4438 1 289 . 1 1 29 29 LYS HG3 H 1 1.56 . . 2 . . . . . . . . 4438 1 290 . 1 1 29 29 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4438 1 291 . 1 1 29 29 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4438 1 292 . 1 1 30 30 LYS N N 15 115.1 . . 1 . . . . . . . . 4438 1 293 . 1 1 30 30 LYS H H 1 7.54 . . 1 . . . . . . . . 4438 1 294 . 1 1 30 30 LYS CA C 13 58.0 . . 1 . . . . . . . . 4438 1 295 . 1 1 30 30 LYS HA H 1 4.17 . . 1 . . . . . . . . 4438 1 296 . 1 1 30 30 LYS CB C 13 33.8 . . 1 . . . . . . . . 4438 1 297 . 1 1 30 30 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4438 1 298 . 1 1 30 30 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4438 1 299 . 1 1 30 30 LYS HG2 H 1 1.44 . . 1 . . . . . . . . 4438 1 300 . 1 1 30 30 LYS HG3 H 1 1.55 . . 1 . . . . . . . . 4438 1 301 . 1 1 31 31 ILE N N 15 117.4 . . 1 . . . . . . . . 4438 1 302 . 1 1 31 31 ILE H H 1 8.11 . . 1 . . . . . . . . 4438 1 303 . 1 1 31 31 ILE CA C 13 63.6 . . 1 . . . . . . . . 4438 1 304 . 1 1 31 31 ILE HA H 1 4.12 . . 1 . . . . . . . . 4438 1 305 . 1 1 31 31 ILE CB C 13 38.0 . . 1 . . . . . . . . 4438 1 306 . 1 1 31 31 ILE HB H 1 2.13 . . 1 . . . . . . . . 4438 1 307 . 1 1 31 31 ILE HG21 H 1 0.98 . . 1 . . . . . . . . 4438 1 308 . 1 1 31 31 ILE HG22 H 1 0.98 . . 1 . . . . . . . . 4438 1 309 . 1 1 31 31 ILE HG23 H 1 0.98 . . 1 . . . . . . . . 4438 1 310 . 1 1 31 31 ILE CG2 C 13 18.9 . . 1 . . . . . . . . 4438 1 311 . 1 1 31 31 ILE CG1 C 13 27.7 . . 1 . . . . . . . . 4438 1 312 . 1 1 31 31 ILE HG12 H 1 1.01 . . 2 . . . . . . . . 4438 1 313 . 1 1 31 31 ILE HG13 H 1 1.80 . . 2 . . . . . . . . 4438 1 314 . 1 1 31 31 ILE HD11 H 1 0.89 . . 1 . . . . . . . . 4438 1 315 . 1 1 31 31 ILE HD12 H 1 0.89 . . 1 . . . . . . . . 4438 1 316 . 1 1 31 31 ILE HD13 H 1 0.89 . . 1 . . . . . . . . 4438 1 317 . 1 1 31 31 ILE CD1 C 13 13.7 . . 1 . . . . . . . . 4438 1 318 . 1 1 32 32 GLY N N 15 107.0 . . 1 . . . . . . . . 4438 1 319 . 1 1 32 32 GLY H H 1 7.86 . . 1 . . . . . . . . 4438 1 320 . 1 1 32 32 GLY CA C 13 48.7 . . 1 . . . . . . . . 4438 1 321 . 1 1 32 32 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 4438 1 322 . 1 1 32 32 GLY HA3 H 1 4.24 . . 2 . . . . . . . . 4438 1 323 . 1 1 33 33 GLY N N 15 102.7 . . 1 . . . . . . . . 4438 1 324 . 1 1 33 33 GLY H H 1 6.98 . . 1 . . . . . . . . 4438 1 325 . 1 1 33 33 GLY CA C 13 45.1 . . 1 . . . . . . . . 4438 1 326 . 1 1 33 33 GLY HA2 H 1 3.44 . . 2 . . . . . . . . 4438 1 327 . 1 1 33 33 GLY HA3 H 1 4.34 . . 2 . . . . . . . . 4438 1 328 . 1 1 34 34 ILE N N 15 118.9 . . 1 . . . . . . . . 4438 1 329 . 1 1 34 34 ILE H H 1 8.92 . . 1 . . . . . . . . 4438 1 330 . 1 1 34 34 ILE CA C 13 60.9 . . 1 . . . . . . . . 4438 1 331 . 1 1 34 34 ILE HA H 1 4.80 . . 1 . . . . . . . . 4438 1 332 . 1 1 34 34 ILE CB C 13 39.9 . . 1 . . . . . . . . 4438 1 333 . 1 1 34 34 ILE HB H 1 1.54 . . 1 . . . . . . . . 4438 1 334 . 1 1 34 34 ILE HG21 H 1 0.76 . . 1 . . . . . . . . 4438 1 335 . 1 1 34 34 ILE HG22 H 1 0.76 . . 1 . . . . . . . . 4438 1 336 . 1 1 34 34 ILE HG23 H 1 0.76 . . 1 . . . . . . . . 4438 1 337 . 1 1 34 34 ILE CG2 C 13 17.9 . . 1 . . . . . . . . 4438 1 338 . 1 1 34 34 ILE CG1 C 13 28.4 . . 1 . . . . . . . . 4438 1 339 . 1 1 34 34 ILE HG12 H 1 0.92 . . 2 . . . . . . . . 4438 1 340 . 1 1 34 34 ILE HG13 H 1 1.57 . . 2 . . . . . . . . 4438 1 341 . 1 1 34 34 ILE HD11 H 1 0.80 . . 1 . . . . . . . . 4438 1 342 . 1 1 34 34 ILE HD12 H 1 0.80 . . 1 . . . . . . . . 4438 1 343 . 1 1 34 34 ILE HD13 H 1 0.80 . . 1 . . . . . . . . 4438 1 344 . 1 1 34 34 ILE CD1 C 13 13.8 . . 1 . . . . . . . . 4438 1 345 . 1 1 35 35 PHE N N 15 126.0 . . 1 . . . . . . . . 4438 1 346 . 1 1 35 35 PHE H H 1 9.19 . . 1 . . . . . . . . 4438 1 347 . 1 1 35 35 PHE CA C 13 56.5 . . 1 . . . . . . . . 4438 1 348 . 1 1 35 35 PHE HA H 1 5.05 . . 1 . . . . . . . . 4438 1 349 . 1 1 35 35 PHE CB C 13 43.8 . . 1 . . . . . . . . 4438 1 350 . 1 1 35 35 PHE HB2 H 1 2.25 . . 1 . . . . . . . . 4438 1 351 . 1 1 35 35 PHE HB3 H 1 2.90 . . 1 . . . . . . . . 4438 1 352 . 1 1 35 35 PHE HD1 H 1 7.00 . . 1 . . . . . . . . 4438 1 353 . 1 1 35 35 PHE HD2 H 1 7.00 . . 1 . . . . . . . . 4438 1 354 . 1 1 35 35 PHE HE1 H 1 6.93 . . 1 . . . . . . . . 4438 1 355 . 1 1 35 35 PHE HE2 H 1 6.93 . . 1 . . . . . . . . 4438 1 356 . 1 1 36 36 ALA N N 15 123.3 . . 1 . . . . . . . . 4438 1 357 . 1 1 36 36 ALA H H 1 8.68 . . 1 . . . . . . . . 4438 1 358 . 1 1 36 36 ALA CA C 13 50.6 . . 1 . . . . . . . . 4438 1 359 . 1 1 36 36 ALA HA H 1 5.25 . . 1 . . . . . . . . 4438 1 360 . 1 1 36 36 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4438 1 361 . 1 1 36 36 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4438 1 362 . 1 1 36 36 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4438 1 363 . 1 1 36 36 ALA CB C 13 20.8 . . 1 . . . . . . . . 4438 1 364 . 1 1 37 37 PHE N N 15 120.0 . . 1 . . . . . . . . 4438 1 365 . 1 1 37 37 PHE H H 1 9.56 . . 1 . . . . . . . . 4438 1 366 . 1 1 37 37 PHE CA C 13 56.4 . . 1 . . . . . . . . 4438 1 367 . 1 1 37 37 PHE HA H 1 5.44 . . 1 . . . . . . . . 4438 1 368 . 1 1 37 37 PHE CB C 13 41.2 . . 1 . . . . . . . . 4438 1 369 . 1 1 37 37 PHE HB2 H 1 3.10 . . 1 . . . . . . . . 4438 1 370 . 1 1 37 37 PHE HB3 H 1 2.72 . . 1 . . . . . . . . 4438 1 371 . 1 1 37 37 PHE HD1 H 1 7.22 . . 1 . . . . . . . . 4438 1 372 . 1 1 37 37 PHE HD2 H 1 7.22 . . 1 . . . . . . . . 4438 1 373 . 1 1 37 37 PHE HE1 H 1 7.13 . . 1 . . . . . . . . 4438 1 374 . 1 1 37 37 PHE HE2 H 1 7.13 . . 1 . . . . . . . . 4438 1 375 . 1 1 37 37 PHE HZ H 1 6.71 . . 1 . . . . . . . . 4438 1 376 . 1 1 38 38 LYS N N 15 126.2 . . 1 . . . . . . . . 4438 1 377 . 1 1 38 38 LYS H H 1 9.33 . . 1 . . . . . . . . 4438 1 378 . 1 1 38 38 LYS CA C 13 55.3 . . 1 . . . . . . . . 4438 1 379 . 1 1 38 38 LYS HA H 1 4.82 . . 1 . . . . . . . . 4438 1 380 . 1 1 38 38 LYS CB C 13 31.5 . . 1 . . . . . . . . 4438 1 381 . 1 1 38 38 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 4438 1 382 . 1 1 38 38 LYS HB3 H 1 1.89 . . 2 . . . . . . . . 4438 1 383 . 1 1 38 38 LYS HG2 H 1 1.21 . . 1 . . . . . . . . 4438 1 384 . 1 1 38 38 LYS HG3 H 1 1.21 . . 1 . . . . . . . . 4438 1 385 . 1 1 38 38 LYS HD2 H 1 1.48 . . 1 . . . . . . . . 4438 1 386 . 1 1 38 38 LYS HD3 H 1 1.48 . . 1 . . . . . . . . 4438 1 387 . 1 1 39 39 VAL N N 15 125.1 . . 1 . . . . . . . . 4438 1 388 . 1 1 39 39 VAL H H 1 9.14 . . 1 . . . . . . . . 4438 1 389 . 1 1 39 39 VAL CA C 13 61.4 . . 1 . . . . . . . . 4438 1 390 . 1 1 39 39 VAL HA H 1 5.05 . . 1 . . . . . . . . 4438 1 391 . 1 1 39 39 VAL CB C 13 32.3 . . 1 . . . . . . . . 4438 1 392 . 1 1 39 39 VAL HB H 1 2.28 . . 1 . . . . . . . . 4438 1 393 . 1 1 39 39 VAL HG11 H 1 1.29 . . 1 . . . . . . . . 4438 1 394 . 1 1 39 39 VAL HG12 H 1 1.29 . . 1 . . . . . . . . 4438 1 395 . 1 1 39 39 VAL HG13 H 1 1.29 . . 1 . . . . . . . . 4438 1 396 . 1 1 39 39 VAL HG21 H 1 0.64 . . 1 . . . . . . . . 4438 1 397 . 1 1 39 39 VAL HG22 H 1 0.64 . . 1 . . . . . . . . 4438 1 398 . 1 1 39 39 VAL HG23 H 1 0.64 . . 1 . . . . . . . . 4438 1 399 . 1 1 39 39 VAL CG1 C 13 22.7 . . 1 . . . . . . . . 4438 1 400 . 1 1 39 39 VAL CG2 C 13 20.5 . . 1 . . . . . . . . 4438 1 401 . 1 1 40 40 LYS N N 15 123.8 . . 1 . . . . . . . . 4438 1 402 . 1 1 40 40 LYS H H 1 8.49 . . 1 . . . . . . . . 4438 1 403 . 1 1 40 40 LYS CA C 13 53.9 . . 1 . . . . . . . . 4438 1 404 . 1 1 40 40 LYS HA H 1 4.93 . . 1 . . . . . . . . 4438 1 405 . 1 1 40 40 LYS CB C 13 34.7 . . 1 . . . . . . . . 4438 1 406 . 1 1 40 40 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 4438 1 407 . 1 1 40 40 LYS HB3 H 1 1.69 . . 1 . . . . . . . . 4438 1 408 . 1 1 40 40 LYS HG2 H 1 1.33 . . 1 . . . . . . . . 4438 1 409 . 1 1 40 40 LYS HG3 H 1 1.33 . . 1 . . . . . . . . 4438 1 410 . 1 1 40 40 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 4438 1 411 . 1 1 40 40 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 4438 1 412 . 1 1 41 41 ASP N N 15 117.0 . . 1 . . . . . . . . 4438 1 413 . 1 1 41 41 ASP H H 1 9.25 . . 1 . . . . . . . . 4438 1 414 . 1 1 41 41 ASP CA C 13 55.6 . . 1 . . . . . . . . 4438 1 415 . 1 1 41 41 ASP HA H 1 4.24 . . 1 . . . . . . . . 4438 1 416 . 1 1 41 41 ASP CB C 13 39.3 . . 1 . . . . . . . . 4438 1 417 . 1 1 41 41 ASP HB2 H 1 3.02 . . 1 . . . . . . . . 4438 1 418 . 1 1 41 41 ASP HB3 H 1 2.71 . . 1 . . . . . . . . 4438 1 419 . 1 1 42 42 GLY N N 15 104.8 . . 1 . . . . . . . . 4438 1 420 . 1 1 42 42 GLY H H 1 8.52 . . 1 . . . . . . . . 4438 1 421 . 1 1 42 42 GLY CA C 13 44.2 . . 1 . . . . . . . . 4438 1 422 . 1 1 42 42 GLY HA2 H 1 2.92 . . 2 . . . . . . . . 4438 1 423 . 1 1 42 42 GLY HA3 H 1 3.86 . . 2 . . . . . . . . 4438 1 424 . 1 1 43 43 PRO CD C 13 48.8 . . 1 . . . . . . . . 4438 1 425 . 1 1 43 43 PRO CA C 13 63.5 . . 1 . . . . . . . . 4438 1 426 . 1 1 43 43 PRO HA H 1 4.27 . . 1 . . . . . . . . 4438 1 427 . 1 1 43 43 PRO CB C 13 30.9 . . 1 . . . . . . . . 4438 1 428 . 1 1 43 43 PRO HB2 H 1 1.79 . . 2 . . . . . . . . 4438 1 429 . 1 1 43 43 PRO HB3 H 1 2.15 . . 2 . . . . . . . . 4438 1 430 . 1 1 43 43 PRO CG C 13 27.7 . . 1 . . . . . . . . 4438 1 431 . 1 1 43 43 PRO HG2 H 1 1.72 . . 2 . . . . . . . . 4438 1 432 . 1 1 43 43 PRO HG3 H 1 1.82 . . 2 . . . . . . . . 4438 1 433 . 1 1 43 43 PRO HD2 H 1 2.27 . . 2 . . . . . . . . 4438 1 434 . 1 1 43 43 PRO HD3 H 1 2.88 . . 2 . . . . . . . . 4438 1 435 . 1 1 44 44 GLY N N 15 112.7 . . 1 . . . . . . . . 4438 1 436 . 1 1 44 44 GLY H H 1 8.98 . . 1 . . . . . . . . 4438 1 437 . 1 1 44 44 GLY CA C 13 46.3 . . 1 . . . . . . . . 4438 1 438 . 1 1 44 44 GLY HA2 H 1 3.90 . . 1 . . . . . . . . 4438 1 439 . 1 1 44 44 GLY HA3 H 1 3.90 . . 1 . . . . . . . . 4438 1 440 . 1 1 45 45 GLY N N 15 107.7 . . 1 . . . . . . . . 4438 1 441 . 1 1 45 45 GLY H H 1 8.35 . . 1 . . . . . . . . 4438 1 442 . 1 1 45 45 GLY CA C 13 45.5 . . 1 . . . . . . . . 4438 1 443 . 1 1 45 45 GLY HA2 H 1 3.81 . . 2 . . . . . . . . 4438 1 444 . 1 1 45 45 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 4438 1 445 . 1 1 46 46 LYS N N 15 120.4 . . 1 . . . . . . . . 4438 1 446 . 1 1 46 46 LYS H H 1 6.99 . . 1 . . . . . . . . 4438 1 447 . 1 1 46 46 LYS CA C 13 56.8 . . 1 . . . . . . . . 4438 1 448 . 1 1 46 46 LYS HA H 1 4.28 . . 1 . . . . . . . . 4438 1 449 . 1 1 46 46 LYS CB C 13 34.1 . . 1 . . . . . . . . 4438 1 450 . 1 1 46 46 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 4438 1 451 . 1 1 46 46 LYS HB3 H 1 2.02 . . 1 . . . . . . . . 4438 1 452 . 1 1 46 46 LYS CG C 13 25.7 . . 1 . . . . . . . . 4438 1 453 . 1 1 46 46 LYS HG2 H 1 1.55 . . 2 . . . . . . . . 4438 1 454 . 1 1 46 46 LYS HG3 H 1 1.63 . . 2 . . . . . . . . 4438 1 455 . 1 1 47 47 GLU N N 15 117.0 . . 1 . . . . . . . . 4438 1 456 . 1 1 47 47 GLU H H 1 8.18 . . 1 . . . . . . . . 4438 1 457 . 1 1 47 47 GLU CA C 13 53.9 . . 1 . . . . . . . . 4438 1 458 . 1 1 47 47 GLU HA H 1 5.70 . . 1 . . . . . . . . 4438 1 459 . 1 1 47 47 GLU CB C 13 33.9 . . 1 . . . . . . . . 4438 1 460 . 1 1 47 47 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 4438 1 461 . 1 1 47 47 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 4438 1 462 . 1 1 47 47 GLU CG C 13 36.2 . . 1 . . . . . . . . 4438 1 463 . 1 1 47 47 GLU HG2 H 1 2.19 . . 1 . . . . . . . . 4438 1 464 . 1 1 47 47 GLU HG3 H 1 2.19 . . 1 . . . . . . . . 4438 1 465 . 1 1 48 48 ALA N N 15 125.1 . . 1 . . . . . . . . 4438 1 466 . 1 1 48 48 ALA H H 1 8.91 . . 1 . . . . . . . . 4438 1 467 . 1 1 48 48 ALA CA C 13 51.3 . . 1 . . . . . . . . 4438 1 468 . 1 1 48 48 ALA HA H 1 4.46 . . 1 . . . . . . . . 4438 1 469 . 1 1 48 48 ALA HB1 H 1 0.45 . . 1 . . . . . . . . 4438 1 470 . 1 1 48 48 ALA HB2 H 1 0.45 . . 1 . . . . . . . . 4438 1 471 . 1 1 48 48 ALA HB3 H 1 0.45 . . 1 . . . . . . . . 4438 1 472 . 1 1 48 48 ALA CB C 13 22.5 . . 1 . . . . . . . . 4438 1 473 . 1 1 49 49 THR N N 15 112.7 . . 1 . . . . . . . . 4438 1 474 . 1 1 49 49 THR H H 1 7.96 . . 1 . . . . . . . . 4438 1 475 . 1 1 49 49 THR CA C 13 60.4 . . 1 . . . . . . . . 4438 1 476 . 1 1 49 49 THR HA H 1 5.70 . . 1 . . . . . . . . 4438 1 477 . 1 1 49 49 THR CB C 13 71.7 . . 1 . . . . . . . . 4438 1 478 . 1 1 49 49 THR HB H 1 3.84 . . 1 . . . . . . . . 4438 1 479 . 1 1 49 49 THR HG21 H 1 1.03 . . 1 . . . . . . . . 4438 1 480 . 1 1 49 49 THR HG22 H 1 1.03 . . 1 . . . . . . . . 4438 1 481 . 1 1 49 49 THR HG23 H 1 1.03 . . 1 . . . . . . . . 4438 1 482 . 1 1 49 49 THR CG2 C 13 21.2 . . 1 . . . . . . . . 4438 1 483 . 1 1 50 50 TRP N N 15 125.1 . . 1 . . . . . . . . 4438 1 484 . 1 1 50 50 TRP H H 1 9.00 . . 1 . . . . . . . . 4438 1 485 . 1 1 50 50 TRP CA C 13 58.3 . . 1 . . . . . . . . 4438 1 486 . 1 1 50 50 TRP HA H 1 4.70 . . 1 . . . . . . . . 4438 1 487 . 1 1 50 50 TRP CB C 13 35.5 . . 1 . . . . . . . . 4438 1 488 . 1 1 50 50 TRP HB2 H 1 2.01 . . 2 . . . . . . . . 4438 1 489 . 1 1 50 50 TRP HB3 H 1 2.31 . . 2 . . . . . . . . 4438 1 490 . 1 1 50 50 TRP NE1 N 15 128.0 . . 1 . . . . . . . . 4438 1 491 . 1 1 50 50 TRP HD1 H 1 6.08 . . 1 . . . . . . . . 4438 1 492 . 1 1 50 50 TRP HE3 H 1 7.06 . . 1 . . . . . . . . 4438 1 493 . 1 1 50 50 TRP HE1 H 1 10.22 . . 1 . . . . . . . . 4438 1 494 . 1 1 50 50 TRP HZ3 H 1 6.37 . . 1 . . . . . . . . 4438 1 495 . 1 1 50 50 TRP HZ2 H 1 7.37 . . 1 . . . . . . . . 4438 1 496 . 1 1 50 50 TRP HH2 H 1 6.44 . . 1 . . . . . . . . 4438 1 497 . 1 1 51 51 VAL N N 15 121.3 . . 1 . . . . . . . . 4438 1 498 . 1 1 51 51 VAL H H 1 8.50 . . 1 . . . . . . . . 4438 1 499 . 1 1 51 51 VAL CA C 13 61.0 . . 1 . . . . . . . . 4438 1 500 . 1 1 51 51 VAL HA H 1 5.17 . . 1 . . . . . . . . 4438 1 501 . 1 1 51 51 VAL CB C 13 34.1 . . 1 . . . . . . . . 4438 1 502 . 1 1 51 51 VAL HB H 1 2.03 . . 1 . . . . . . . . 4438 1 503 . 1 1 51 51 VAL HG11 H 1 0.80 . . 1 . . . . . . . . 4438 1 504 . 1 1 51 51 VAL HG12 H 1 0.80 . . 1 . . . . . . . . 4438 1 505 . 1 1 51 51 VAL HG13 H 1 0.80 . . 1 . . . . . . . . 4438 1 506 . 1 1 51 51 VAL HG21 H 1 0.95 . . 1 . . . . . . . . 4438 1 507 . 1 1 51 51 VAL HG22 H 1 0.95 . . 1 . . . . . . . . 4438 1 508 . 1 1 51 51 VAL HG23 H 1 0.95 . . 1 . . . . . . . . 4438 1 509 . 1 1 51 51 VAL CG1 C 13 21.1 . . 1 . . . . . . . . 4438 1 510 . 1 1 51 51 VAL CG2 C 13 22.4 . . 1 . . . . . . . . 4438 1 511 . 1 1 52 52 VAL N N 15 126.5 . . 1 . . . . . . . . 4438 1 512 . 1 1 52 52 VAL H H 1 9.64 . . 1 . . . . . . . . 4438 1 513 . 1 1 52 52 VAL CA C 13 61.6 . . 1 . . . . . . . . 4438 1 514 . 1 1 52 52 VAL HA H 1 4.89 . . 1 . . . . . . . . 4438 1 515 . 1 1 52 52 VAL CB C 13 34.2 . . 1 . . . . . . . . 4438 1 516 . 1 1 52 52 VAL HB H 1 2.38 . . 1 . . . . . . . . 4438 1 517 . 1 1 52 52 VAL HG11 H 1 1.04 . . 1 . . . . . . . . 4438 1 518 . 1 1 52 52 VAL HG12 H 1 1.04 . . 1 . . . . . . . . 4438 1 519 . 1 1 52 52 VAL HG13 H 1 1.04 . . 1 . . . . . . . . 4438 1 520 . 1 1 52 52 VAL HG21 H 1 1.25 . . 1 . . . . . . . . 4438 1 521 . 1 1 52 52 VAL HG22 H 1 1.25 . . 1 . . . . . . . . 4438 1 522 . 1 1 52 52 VAL HG23 H 1 1.25 . . 1 . . . . . . . . 4438 1 523 . 1 1 52 52 VAL CG1 C 13 21.2 . . 1 . . . . . . . . 4438 1 524 . 1 1 52 52 VAL CG2 C 13 22.8 . . 1 . . . . . . . . 4438 1 525 . 1 1 53 53 ASP N N 15 129.0 . . 1 . . . . . . . . 4438 1 526 . 1 1 53 53 ASP H H 1 9.28 . . 1 . . . . . . . . 4438 1 527 . 1 1 53 53 ASP CA C 13 53.7 . . 1 . . . . . . . . 4438 1 528 . 1 1 53 53 ASP HA H 1 4.77 . . 1 . . . . . . . . 4438 1 529 . 1 1 53 53 ASP CB C 13 41.5 . . 1 . . . . . . . . 4438 1 530 . 1 1 53 53 ASP HB2 H 1 2.23 . . 2 . . . . . . . . 4438 1 531 . 1 1 53 53 ASP HB3 H 1 3.35 . . 2 . . . . . . . . 4438 1 532 . 1 1 54 54 VAL N N 15 121.4 . . 1 . . . . . . . . 4438 1 533 . 1 1 54 54 VAL H H 1 8.01 . . 1 . . . . . . . . 4438 1 534 . 1 1 54 54 VAL CA C 13 60.1 . . 1 . . . . . . . . 4438 1 535 . 1 1 54 54 VAL HA H 1 4.51 . . 1 . . . . . . . . 4438 1 536 . 1 1 54 54 VAL CB C 13 29.6 . . 1 . . . . . . . . 4438 1 537 . 1 1 54 54 VAL HB H 1 2.60 . . 1 . . . . . . . . 4438 1 538 . 1 1 54 54 VAL HG11 H 1 0.99 . . 1 . . . . . . . . 4438 1 539 . 1 1 54 54 VAL HG12 H 1 0.99 . . 1 . . . . . . . . 4438 1 540 . 1 1 54 54 VAL HG13 H 1 0.99 . . 1 . . . . . . . . 4438 1 541 . 1 1 54 54 VAL HG21 H 1 1.14 . . 1 . . . . . . . . 4438 1 542 . 1 1 54 54 VAL HG22 H 1 1.14 . . 1 . . . . . . . . 4438 1 543 . 1 1 54 54 VAL HG23 H 1 1.14 . . 1 . . . . . . . . 4438 1 544 . 1 1 54 54 VAL CG1 C 13 25.4 . . 1 . . . . . . . . 4438 1 545 . 1 1 54 54 VAL CG2 C 13 21.2 . . 1 . . . . . . . . 4438 1 546 . 1 1 55 55 LYS N N 15 119.1 . . 1 . . . . . . . . 4438 1 547 . 1 1 55 55 LYS H H 1 9.04 . . 1 . . . . . . . . 4438 1 548 . 1 1 55 55 LYS CA C 13 57.2 . . 1 . . . . . . . . 4438 1 549 . 1 1 55 55 LYS HA H 1 4.28 . . 1 . . . . . . . . 4438 1 550 . 1 1 55 55 LYS CB C 13 37.6 . . 1 . . . . . . . . 4438 1 551 . 1 1 55 55 LYS HB2 H 1 1.03 . . 1 . . . . . . . . 4438 1 552 . 1 1 55 55 LYS HB3 H 1 1.68 . . 1 . . . . . . . . 4438 1 553 . 1 1 55 55 LYS CG C 13 25.3 . . 1 . . . . . . . . 4438 1 554 . 1 1 55 55 LYS HG2 H 1 1.06 . . 2 . . . . . . . . 4438 1 555 . 1 1 55 55 LYS HG3 H 1 1.24 . . 2 . . . . . . . . 4438 1 556 . 1 1 55 55 LYS HD2 H 1 1.54 . . 1 . . . . . . . . 4438 1 557 . 1 1 55 55 LYS HD3 H 1 1.54 . . 1 . . . . . . . . 4438 1 558 . 1 1 56 56 ASN N N 15 117.9 . . 1 . . . . . . . . 4438 1 559 . 1 1 56 56 ASN H H 1 9.06 . . 1 . . . . . . . . 4438 1 560 . 1 1 56 56 ASN CA C 13 52.9 . . 1 . . . . . . . . 4438 1 561 . 1 1 56 56 ASN HA H 1 4.78 . . 1 . . . . . . . . 4438 1 562 . 1 1 56 56 ASN CB C 13 41.0 . . 1 . . . . . . . . 4438 1 563 . 1 1 56 56 ASN HB2 H 1 2.87 . . 1 . . . . . . . . 4438 1 564 . 1 1 56 56 ASN HB3 H 1 2.47 . . 1 . . . . . . . . 4438 1 565 . 1 1 56 56 ASN ND2 N 15 119.4 . . 1 . . . . . . . . 4438 1 566 . 1 1 56 56 ASN HD21 H 1 9.39 . . 1 . . . . . . . . 4438 1 567 . 1 1 56 56 ASN HD22 H 1 7.11 . . 1 . . . . . . . . 4438 1 568 . 1 1 57 57 GLY N N 15 112.3 . . 1 . . . . . . . . 4438 1 569 . 1 1 57 57 GLY H H 1 8.85 . . 1 . . . . . . . . 4438 1 570 . 1 1 57 57 GLY CA C 13 47.5 . . 1 . . . . . . . . 4438 1 571 . 1 1 57 57 GLY HA2 H 1 3.69 . . 1 . . . . . . . . 4438 1 572 . 1 1 57 57 GLY HA3 H 1 3.80 . . 1 . . . . . . . . 4438 1 573 . 1 1 58 58 LYS N N 15 124.7 . . 1 . . . . . . . . 4438 1 574 . 1 1 58 58 LYS H H 1 8.55 . . 1 . . . . . . . . 4438 1 575 . 1 1 58 58 LYS CA C 13 55.1 . . 1 . . . . . . . . 4438 1 576 . 1 1 58 58 LYS HA H 1 4.23 . . 1 . . . . . . . . 4438 1 577 . 1 1 58 58 LYS CB C 13 32.9 . . 1 . . . . . . . . 4438 1 578 . 1 1 58 58 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 4438 1 579 . 1 1 58 58 LYS HB3 H 1 2.07 . . 1 . . . . . . . . 4438 1 580 . 1 1 58 58 LYS HG2 H 1 1.45 . . 2 . . . . . . . . 4438 1 581 . 1 1 58 58 LYS HG3 H 1 1.52 . . 2 . . . . . . . . 4438 1 582 . 1 1 59 59 GLY N N 15 104.7 . . 1 . . . . . . . . 4438 1 583 . 1 1 59 59 GLY H H 1 7.79 . . 1 . . . . . . . . 4438 1 584 . 1 1 59 59 GLY CA C 13 44.5 . . 1 . . . . . . . . 4438 1 585 . 1 1 59 59 GLY HA2 H 1 4.26 . . 1 . . . . . . . . 4438 1 586 . 1 1 59 59 GLY HA3 H 1 4.26 . . 1 . . . . . . . . 4438 1 587 . 1 1 60 60 SER N N 15 112.2 . . 1 . . . . . . . . 4438 1 588 . 1 1 60 60 SER H H 1 9.00 . . 1 . . . . . . . . 4438 1 589 . 1 1 60 60 SER CA C 13 58.3 . . 1 . . . . . . . . 4438 1 590 . 1 1 60 60 SER HA H 1 4.71 . . 1 . . . . . . . . 4438 1 591 . 1 1 60 60 SER CB C 13 66.2 . . 1 . . . . . . . . 4438 1 592 . 1 1 60 60 SER HB2 H 1 3.71 . . 2 . . . . . . . . 4438 1 593 . 1 1 60 60 SER HB3 H 1 3.98 . . 2 . . . . . . . . 4438 1 594 . 1 1 61 61 VAL N N 15 122.2 . . 1 . . . . . . . . 4438 1 595 . 1 1 61 61 VAL H H 1 9.01 . . 1 . . . . . . . . 4438 1 596 . 1 1 61 61 VAL CA C 13 62.5 . . 1 . . . . . . . . 4438 1 597 . 1 1 61 61 VAL HA H 1 4.65 . . 1 . . . . . . . . 4438 1 598 . 1 1 61 61 VAL CB C 13 33.2 . . 1 . . . . . . . . 4438 1 599 . 1 1 61 61 VAL HB H 1 2.13 . . 1 . . . . . . . . 4438 1 600 . 1 1 61 61 VAL HG11 H 1 1.01 . . 1 . . . . . . . . 4438 1 601 . 1 1 61 61 VAL HG12 H 1 1.01 . . 1 . . . . . . . . 4438 1 602 . 1 1 61 61 VAL HG13 H 1 1.01 . . 1 . . . . . . . . 4438 1 603 . 1 1 61 61 VAL HG21 H 1 1.07 . . 1 . . . . . . . . 4438 1 604 . 1 1 61 61 VAL HG22 H 1 1.07 . . 1 . . . . . . . . 4438 1 605 . 1 1 61 61 VAL HG23 H 1 1.07 . . 1 . . . . . . . . 4438 1 606 . 1 1 61 61 VAL CG1 C 13 21.8 . . 1 . . . . . . . . 4438 1 607 . 1 1 61 61 VAL CG2 C 13 21.9 . . 1 . . . . . . . . 4438 1 608 . 1 1 62 62 LEU N N 15 128.5 . . 1 . . . . . . . . 4438 1 609 . 1 1 62 62 LEU H H 1 9.51 . . 1 . . . . . . . . 4438 1 610 . 1 1 62 62 LEU CA C 13 51.4 . . 1 . . . . . . . . 4438 1 611 . 1 1 62 62 LEU HA H 1 5.09 . . 1 . . . . . . . . 4438 1 612 . 1 1 62 62 LEU CB C 13 43.8 . . 1 . . . . . . . . 4438 1 613 . 1 1 62 62 LEU HB2 H 1 1.94 . . 2 . . . . . . . . 4438 1 614 . 1 1 62 62 LEU HB3 H 1 1.43 . . 2 . . . . . . . . 4438 1 615 . 1 1 62 62 LEU CG C 13 26.1 . . 1 . . . . . . . . 4438 1 616 . 1 1 62 62 LEU HG H 1 1.52 . . 1 . . . . . . . . 4438 1 617 . 1 1 62 62 LEU HD11 H 1 0.90 . . 1 . . . . . . . . 4438 1 618 . 1 1 62 62 LEU HD12 H 1 0.90 . . 1 . . . . . . . . 4438 1 619 . 1 1 62 62 LEU HD13 H 1 0.90 . . 1 . . . . . . . . 4438 1 620 . 1 1 62 62 LEU HD21 H 1 0.93 . . 1 . . . . . . . . 4438 1 621 . 1 1 62 62 LEU HD22 H 1 0.93 . . 1 . . . . . . . . 4438 1 622 . 1 1 62 62 LEU HD23 H 1 0.93 . . 1 . . . . . . . . 4438 1 623 . 1 1 62 62 LEU CD1 C 13 25.9 . . 1 . . . . . . . . 4438 1 624 . 1 1 62 62 LEU CD2 C 13 23.9 . . 1 . . . . . . . . 4438 1 625 . 1 1 63 63 PRO CD C 13 51.1 . . 1 . . . . . . . . 4438 1 626 . 1 1 63 63 PRO CA C 13 62.6 . . 1 . . . . . . . . 4438 1 627 . 1 1 63 63 PRO HA H 1 3.95 . . 1 . . . . . . . . 4438 1 628 . 1 1 63 63 PRO CB C 13 31.6 . . 1 . . . . . . . . 4438 1 629 . 1 1 63 63 PRO HB2 H 1 1.56 . . 2 . . . . . . . . 4438 1 630 . 1 1 63 63 PRO HB3 H 1 1.72 . . 2 . . . . . . . . 4438 1 631 . 1 1 63 63 PRO CG C 13 27.3 . . 1 . . . . . . . . 4438 1 632 . 1 1 63 63 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 4438 1 633 . 1 1 63 63 PRO HG3 H 1 2.06 . . 2 . . . . . . . . 4438 1 634 . 1 1 63 63 PRO HD2 H 1 3.81 . . 1 . . . . . . . . 4438 1 635 . 1 1 63 63 PRO HD3 H 1 3.81 . . 1 . . . . . . . . 4438 1 636 . 1 1 64 64 ASN N N 15 117.7 . . 1 . . . . . . . . 4438 1 637 . 1 1 64 64 ASN H H 1 8.32 . . 1 . . . . . . . . 4438 1 638 . 1 1 64 64 ASN CA C 13 53.9 . . 1 . . . . . . . . 4438 1 639 . 1 1 64 64 ASN HA H 1 4.08 . . 1 . . . . . . . . 4438 1 640 . 1 1 64 64 ASN CB C 13 37.3 . . 1 . . . . . . . . 4438 1 641 . 1 1 64 64 ASN HB2 H 1 2.57 . . 2 . . . . . . . . 4438 1 642 . 1 1 64 64 ASN HB3 H 1 2.78 . . 2 . . . . . . . . 4438 1 643 . 1 1 64 64 ASN ND2 N 15 114.0 . . 1 . . . . . . . . 4438 1 644 . 1 1 64 64 ASN HD21 H 1 7.48 . . 1 . . . . . . . . 4438 1 645 . 1 1 64 64 ASN HD22 H 1 6.75 . . 1 . . . . . . . . 4438 1 646 . 1 1 65 65 SER N N 15 109.6 . . 1 . . . . . . . . 4438 1 647 . 1 1 65 65 SER H H 1 6.56 . . 1 . . . . . . . . 4438 1 648 . 1 1 65 65 SER CA C 13 57.5 . . 1 . . . . . . . . 4438 1 649 . 1 1 65 65 SER HA H 1 4.30 . . 1 . . . . . . . . 4438 1 650 . 1 1 65 65 SER CB C 13 65.0 . . 1 . . . . . . . . 4438 1 651 . 1 1 65 65 SER HB2 H 1 3.31 . . 2 . . . . . . . . 4438 1 652 . 1 1 65 65 SER HB3 H 1 3.69 . . 2 . . . . . . . . 4438 1 653 . 1 1 66 66 ASP N N 15 125.1 . . 1 . . . . . . . . 4438 1 654 . 1 1 66 66 ASP H H 1 8.16 . . 1 . . . . . . . . 4438 1 655 . 1 1 66 66 ASP CA C 13 52.9 . . 1 . . . . . . . . 4438 1 656 . 1 1 66 66 ASP HA H 1 4.59 . . 1 . . . . . . . . 4438 1 657 . 1 1 66 66 ASP CB C 13 40.6 . . 1 . . . . . . . . 4438 1 658 . 1 1 66 66 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 4438 1 659 . 1 1 66 66 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 4438 1 660 . 1 1 67 67 LYS N N 15 121.9 . . 1 . . . . . . . . 4438 1 661 . 1 1 67 67 LYS H H 1 7.97 . . 1 . . . . . . . . 4438 1 662 . 1 1 67 67 LYS CA C 13 57.1 . . 1 . . . . . . . . 4438 1 663 . 1 1 67 67 LYS HA H 1 3.88 . . 1 . . . . . . . . 4438 1 664 . 1 1 67 67 LYS CB C 13 33.0 . . 1 . . . . . . . . 4438 1 665 . 1 1 67 67 LYS HB2 H 1 1.60 . . 1 . . . . . . . . 4438 1 666 . 1 1 67 67 LYS HB3 H 1 1.60 . . 1 . . . . . . . . 4438 1 667 . 1 1 67 67 LYS CG C 13 24.8 . . 1 . . . . . . . . 4438 1 668 . 1 1 67 67 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 4438 1 669 . 1 1 67 67 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 4438 1 670 . 1 1 68 68 LYS N N 15 122.8 . . 1 . . . . . . . . 4438 1 671 . 1 1 68 68 LYS H H 1 7.96 . . 1 . . . . . . . . 4438 1 672 . 1 1 68 68 LYS CA C 13 57.1 . . 1 . . . . . . . . 4438 1 673 . 1 1 68 68 LYS HA H 1 3.93 . . 1 . . . . . . . . 4438 1 674 . 1 1 68 68 LYS CB C 13 32.1 . . 1 . . . . . . . . 4438 1 675 . 1 1 68 68 LYS HB2 H 1 1.65 . . 1 . . . . . . . . 4438 1 676 . 1 1 68 68 LYS HB3 H 1 1.65 . . 1 . . . . . . . . 4438 1 677 . 1 1 68 68 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 4438 1 678 . 1 1 68 68 LYS HG3 H 1 1.31 . . 1 . . . . . . . . 4438 1 679 . 1 1 69 69 ALA N N 15 126.0 . . 1 . . . . . . . . 4438 1 680 . 1 1 69 69 ALA H H 1 8.26 . . 1 . . . . . . . . 4438 1 681 . 1 1 69 69 ALA CA C 13 50.1 . . 1 . . . . . . . . 4438 1 682 . 1 1 69 69 ALA HA H 1 4.22 . . 1 . . . . . . . . 4438 1 683 . 1 1 69 69 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 4438 1 684 . 1 1 69 69 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 4438 1 685 . 1 1 69 69 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 4438 1 686 . 1 1 69 69 ALA CB C 13 23.1 . . 1 . . . . . . . . 4438 1 687 . 1 1 70 70 ASP N N 15 118.9 . . 1 . . . . . . . . 4438 1 688 . 1 1 70 70 ASP H H 1 8.46 . . 1 . . . . . . . . 4438 1 689 . 1 1 70 70 ASP CA C 13 56.4 . . 1 . . . . . . . . 4438 1 690 . 1 1 70 70 ASP HA H 1 4.44 . . 1 . . . . . . . . 4438 1 691 . 1 1 70 70 ASP CB C 13 43.4 . . 1 . . . . . . . . 4438 1 692 . 1 1 70 70 ASP HB2 H 1 2.58 . . 1 . . . . . . . . 4438 1 693 . 1 1 70 70 ASP HB3 H 1 2.45 . . 1 . . . . . . . . 4438 1 694 . 1 1 71 71 CYS N N 15 115.7 . . 1 . . . . . . . . 4438 1 695 . 1 1 71 71 CYS H H 1 7.51 . . 1 . . . . . . . . 4438 1 696 . 1 1 71 71 CYS CA C 13 57.1 . . 1 . . . . . . . . 4438 1 697 . 1 1 71 71 CYS HA H 1 5.01 . . 1 . . . . . . . . 4438 1 698 . 1 1 71 71 CYS CB C 13 30.3 . . 1 . . . . . . . . 4438 1 699 . 1 1 71 71 CYS HB2 H 1 2.55 . . 2 . . . . . . . . 4438 1 700 . 1 1 71 71 CYS HB3 H 1 2.71 . . 2 . . . . . . . . 4438 1 701 . 1 1 72 72 THR N N 15 121.7 . . 1 . . . . . . . . 4438 1 702 . 1 1 72 72 THR H H 1 8.78 . . 1 . . . . . . . . 4438 1 703 . 1 1 72 72 THR CA C 13 61.8 . . 1 . . . . . . . . 4438 1 704 . 1 1 72 72 THR HA H 1 5.28 . . 1 . . . . . . . . 4438 1 705 . 1 1 72 72 THR CB C 13 70.2 . . 1 . . . . . . . . 4438 1 706 . 1 1 72 72 THR HB H 1 3.92 . . 1 . . . . . . . . 4438 1 707 . 1 1 72 72 THR HG21 H 1 0.99 . . 1 . . . . . . . . 4438 1 708 . 1 1 72 72 THR HG22 H 1 0.99 . . 1 . . . . . . . . 4438 1 709 . 1 1 72 72 THR HG23 H 1 0.99 . . 1 . . . . . . . . 4438 1 710 . 1 1 72 72 THR CG2 C 13 20.2 . . 1 . . . . . . . . 4438 1 711 . 1 1 73 73 ILE N N 15 130.3 . . 1 . . . . . . . . 4438 1 712 . 1 1 73 73 ILE H H 1 9.28 . . 1 . . . . . . . . 4438 1 713 . 1 1 73 73 ILE CA C 13 59.7 . . 1 . . . . . . . . 4438 1 714 . 1 1 73 73 ILE HA H 1 4.93 . . 1 . . . . . . . . 4438 1 715 . 1 1 73 73 ILE CB C 13 40.0 . . 1 . . . . . . . . 4438 1 716 . 1 1 73 73 ILE HB H 1 1.83 . . 1 . . . . . . . . 4438 1 717 . 1 1 73 73 ILE HG21 H 1 1.00 . . 1 . . . . . . . . 4438 1 718 . 1 1 73 73 ILE HG22 H 1 1.00 . . 1 . . . . . . . . 4438 1 719 . 1 1 73 73 ILE HG23 H 1 1.00 . . 1 . . . . . . . . 4438 1 720 . 1 1 73 73 ILE CG2 C 13 18.3 . . 1 . . . . . . . . 4438 1 721 . 1 1 73 73 ILE CG1 C 13 29.0 . . 1 . . . . . . . . 4438 1 722 . 1 1 73 73 ILE HG12 H 1 1.17 . . 2 . . . . . . . . 4438 1 723 . 1 1 73 73 ILE HG13 H 1 1.51 . . 2 . . . . . . . . 4438 1 724 . 1 1 73 73 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 4438 1 725 . 1 1 73 73 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 4438 1 726 . 1 1 73 73 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 4438 1 727 . 1 1 73 73 ILE CD1 C 13 14.6 . . 1 . . . . . . . . 4438 1 728 . 1 1 74 74 THR N N 15 124.1 . . 1 . . . . . . . . 4438 1 729 . 1 1 74 74 THR H H 1 9.01 . . 1 . . . . . . . . 4438 1 730 . 1 1 74 74 THR CA C 13 61.7 . . 1 . . . . . . . . 4438 1 731 . 1 1 74 74 THR HA H 1 5.80 . . 1 . . . . . . . . 4438 1 732 . 1 1 74 74 THR CB C 13 70.2 . . 1 . . . . . . . . 4438 1 733 . 1 1 74 74 THR HB H 1 3.92 . . 1 . . . . . . . . 4438 1 734 . 1 1 74 74 THR HG21 H 1 1.20 . . 1 . . . . . . . . 4438 1 735 . 1 1 74 74 THR HG22 H 1 1.20 . . 1 . . . . . . . . 4438 1 736 . 1 1 74 74 THR HG23 H 1 1.20 . . 1 . . . . . . . . 4438 1 737 . 1 1 74 74 THR CG2 C 13 20.5 . . 1 . . . . . . . . 4438 1 738 . 1 1 75 75 MET N N 15 123.6 . . 1 . . . . . . . . 4438 1 739 . 1 1 75 75 MET H H 1 8.69 . . 1 . . . . . . . . 4438 1 740 . 1 1 75 75 MET CA C 13 55.6 . . 1 . . . . . . . . 4438 1 741 . 1 1 75 75 MET HA H 1 4.79 . . 1 . . . . . . . . 4438 1 742 . 1 1 75 75 MET CB C 13 40.2 . . 1 . . . . . . . . 4438 1 743 . 1 1 75 75 MET HB2 H 1 2.10 . . 2 . . . . . . . . 4438 1 744 . 1 1 75 75 MET HB3 H 1 2.46 . . 2 . . . . . . . . 4438 1 745 . 1 1 75 75 MET CG C 13 32.6 . . 1 . . . . . . . . 4438 1 746 . 1 1 75 75 MET HG2 H 1 2.67 . . 2 . . . . . . . . 4438 1 747 . 1 1 75 75 MET HG3 H 1 3.08 . . 2 . . . . . . . . 4438 1 748 . 1 1 76 76 ALA N N 15 123.2 . . 1 . . . . . . . . 4438 1 749 . 1 1 76 76 ALA H H 1 9.63 . . 1 . . . . . . . . 4438 1 750 . 1 1 76 76 ALA CA C 13 52.1 . . 1 . . . . . . . . 4438 1 751 . 1 1 76 76 ALA HA H 1 4.62 . . 1 . . . . . . . . 4438 1 752 . 1 1 76 76 ALA HB1 H 1 1.64 . . 1 . . . . . . . . 4438 1 753 . 1 1 76 76 ALA HB2 H 1 1.64 . . 1 . . . . . . . . 4438 1 754 . 1 1 76 76 ALA HB3 H 1 1.64 . . 1 . . . . . . . . 4438 1 755 . 1 1 76 76 ALA CB C 13 19.3 . . 1 . . . . . . . . 4438 1 756 . 1 1 77 77 ASP N N 15 123.6 . . 1 . . . . . . . . 4438 1 757 . 1 1 77 77 ASP H H 1 9.06 . . 1 . . . . . . . . 4438 1 758 . 1 1 77 77 ASP CA C 13 59.0 . . 1 . . . . . . . . 4438 1 759 . 1 1 77 77 ASP HA H 1 4.55 . . 1 . . . . . . . . 4438 1 760 . 1 1 77 77 ASP CB C 13 42.9 . . 1 . . . . . . . . 4438 1 761 . 1 1 77 77 ASP HB2 H 1 2.63 . . 1 . . . . . . . . 4438 1 762 . 1 1 77 77 ASP HB3 H 1 2.69 . . 1 . . . . . . . . 4438 1 763 . 1 1 78 78 SER N N 15 110.3 . . 1 . . . . . . . . 4438 1 764 . 1 1 78 78 SER H H 1 9.05 . . 1 . . . . . . . . 4438 1 765 . 1 1 78 78 SER CA C 13 62.3 . . 1 . . . . . . . . 4438 1 766 . 1 1 78 78 SER HA H 1 3.99 . . 1 . . . . . . . . 4438 1 767 . 1 1 78 78 SER CB C 13 62.3 . . 1 . . . . . . . . 4438 1 768 . 1 1 78 78 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4438 1 769 . 1 1 78 78 SER HB3 H 1 3.92 . . 1 . . . . . . . . 4438 1 770 . 1 1 79 79 ASP N N 15 121.4 . . 1 . . . . . . . . 4438 1 771 . 1 1 79 79 ASP H H 1 6.98 . . 1 . . . . . . . . 4438 1 772 . 1 1 79 79 ASP CA C 13 56.8 . . 1 . . . . . . . . 4438 1 773 . 1 1 79 79 ASP HA H 1 4.53 . . 1 . . . . . . . . 4438 1 774 . 1 1 79 79 ASP CB C 13 41.0 . . 1 . . . . . . . . 4438 1 775 . 1 1 79 79 ASP HB2 H 1 2.51 . . 2 . . . . . . . . 4438 1 776 . 1 1 79 79 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 4438 1 777 . 1 1 80 80 PHE N N 15 122.7 . . 1 . . . . . . . . 4438 1 778 . 1 1 80 80 PHE H H 1 9.05 . . 1 . . . . . . . . 4438 1 779 . 1 1 80 80 PHE CA C 13 61.7 . . 1 . . . . . . . . 4438 1 780 . 1 1 80 80 PHE HA H 1 4.33 . . 1 . . . . . . . . 4438 1 781 . 1 1 80 80 PHE CB C 13 38.7 . . 1 . . . . . . . . 4438 1 782 . 1 1 80 80 PHE HB2 H 1 3.12 . . 2 . . . . . . . . 4438 1 783 . 1 1 80 80 PHE HB3 H 1 3.19 . . 2 . . . . . . . . 4438 1 784 . 1 1 80 80 PHE HD1 H 1 7.09 . . 1 . . . . . . . . 4438 1 785 . 1 1 80 80 PHE HD2 H 1 7.09 . . 1 . . . . . . . . 4438 1 786 . 1 1 80 80 PHE HE1 H 1 6.54 . . 1 . . . . . . . . 4438 1 787 . 1 1 80 80 PHE HE2 H 1 6.54 . . 1 . . . . . . . . 4438 1 788 . 1 1 80 80 PHE HZ H 1 5.87 . . 1 . . . . . . . . 4438 1 789 . 1 1 81 81 LEU N N 15 117.9 . . 1 . . . . . . . . 4438 1 790 . 1 1 81 81 LEU H H 1 7.89 . . 1 . . . . . . . . 4438 1 791 . 1 1 81 81 LEU CA C 13 58.1 . . 1 . . . . . . . . 4438 1 792 . 1 1 81 81 LEU HA H 1 3.59 . . 1 . . . . . . . . 4438 1 793 . 1 1 81 81 LEU CB C 13 41.2 . . 1 . . . . . . . . 4438 1 794 . 1 1 81 81 LEU HB2 H 1 1.31 . . 2 . . . . . . . . 4438 1 795 . 1 1 81 81 LEU HB3 H 1 1.86 . . 2 . . . . . . . . 4438 1 796 . 1 1 81 81 LEU CG C 13 27.0 . . 1 . . . . . . . . 4438 1 797 . 1 1 81 81 LEU HG H 1 1.45 . . 1 . . . . . . . . 4438 1 798 . 1 1 81 81 LEU HD11 H 1 0.75 . . 1 . . . . . . . . 4438 1 799 . 1 1 81 81 LEU HD12 H 1 0.75 . . 1 . . . . . . . . 4438 1 800 . 1 1 81 81 LEU HD13 H 1 0.75 . . 1 . . . . . . . . 4438 1 801 . 1 1 81 81 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 4438 1 802 . 1 1 81 81 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 4438 1 803 . 1 1 81 81 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 4438 1 804 . 1 1 81 81 LEU CD1 C 13 23.5 . . 1 . . . . . . . . 4438 1 805 . 1 1 81 81 LEU CD2 C 13 25.4 . . 1 . . . . . . . . 4438 1 806 . 1 1 82 82 ALA N N 15 120.8 . . 1 . . . . . . . . 4438 1 807 . 1 1 82 82 ALA H H 1 7.39 . . 1 . . . . . . . . 4438 1 808 . 1 1 82 82 ALA CA C 13 55.1 . . 1 . . . . . . . . 4438 1 809 . 1 1 82 82 ALA HA H 1 3.80 . . 1 . . . . . . . . 4438 1 810 . 1 1 82 82 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 4438 1 811 . 1 1 82 82 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 4438 1 812 . 1 1 82 82 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 4438 1 813 . 1 1 82 82 ALA CB C 13 18.3 . . 1 . . . . . . . . 4438 1 814 . 1 1 83 83 LEU N N 15 118.4 . . 1 . . . . . . . . 4438 1 815 . 1 1 83 83 LEU H H 1 8.50 . . 1 . . . . . . . . 4438 1 816 . 1 1 83 83 LEU CA C 13 58.2 . . 1 . . . . . . . . 4438 1 817 . 1 1 83 83 LEU HA H 1 4.12 . . 1 . . . . . . . . 4438 1 818 . 1 1 83 83 LEU CB C 13 42.3 . . 1 . . . . . . . . 4438 1 819 . 1 1 83 83 LEU HB2 H 1 1.47 . . 2 . . . . . . . . 4438 1 820 . 1 1 83 83 LEU HB3 H 1 1.65 . . 2 . . . . . . . . 4438 1 821 . 1 1 84 84 MET N N 15 113.8 . . 1 . . . . . . . . 4438 1 822 . 1 1 84 84 MET H H 1 8.06 . . 1 . . . . . . . . 4438 1 823 . 1 1 84 84 MET CA C 13 55.3 . . 1 . . . . . . . . 4438 1 824 . 1 1 84 84 MET HA H 1 4.33 . . 1 . . . . . . . . 4438 1 825 . 1 1 84 84 MET HB2 H 1 1.36 . . 2 . . . . . . . . 4438 1 826 . 1 1 84 84 MET HB3 H 1 1.57 . . 2 . . . . . . . . 4438 1 827 . 1 1 84 84 MET HE1 H 1 1.43 . . 1 . . . . . . . . 4438 1 828 . 1 1 84 84 MET HE2 H 1 1.43 . . 1 . . . . . . . . 4438 1 829 . 1 1 84 84 MET HE3 H 1 1.43 . . 1 . . . . . . . . 4438 1 830 . 1 1 84 84 MET CE C 13 15.4 . . 1 . . . . . . . . 4438 1 831 . 1 1 85 85 THR N N 15 105.6 . . 1 . . . . . . . . 4438 1 832 . 1 1 85 85 THR H H 1 7.38 . . 1 . . . . . . . . 4438 1 833 . 1 1 85 85 THR CA C 13 61.3 . . 1 . . . . . . . . 4438 1 834 . 1 1 85 85 THR HA H 1 4.55 . . 1 . . . . . . . . 4438 1 835 . 1 1 85 85 THR CB C 13 69.4 . . 1 . . . . . . . . 4438 1 836 . 1 1 85 85 THR HB H 1 4.43 . . 1 . . . . . . . . 4438 1 837 . 1 1 85 85 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4438 1 838 . 1 1 85 85 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4438 1 839 . 1 1 85 85 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4438 1 840 . 1 1 85 85 THR CG2 C 13 21.6 . . 1 . . . . . . . . 4438 1 841 . 1 1 86 86 GLY N N 15 107.1 . . 1 . . . . . . . . 4438 1 842 . 1 1 86 86 GLY H H 1 7.51 . . 1 . . . . . . . . 4438 1 843 . 1 1 86 86 GLY CA C 13 46.2 . . 1 . . . . . . . . 4438 1 844 . 1 1 86 86 GLY HA2 H 1 3.86 . . 2 . . . . . . . . 4438 1 845 . 1 1 86 86 GLY HA3 H 1 4.09 . . 2 . . . . . . . . 4438 1 846 . 1 1 87 87 LYS N N 15 117.9 . . 1 . . . . . . . . 4438 1 847 . 1 1 87 87 LYS H H 1 8.30 . . 1 . . . . . . . . 4438 1 848 . 1 1 87 87 LYS CA C 13 56.5 . . 1 . . . . . . . . 4438 1 849 . 1 1 87 87 LYS HA H 1 4.24 . . 1 . . . . . . . . 4438 1 850 . 1 1 87 87 LYS CB C 13 32.3 . . 1 . . . . . . . . 4438 1 851 . 1 1 87 87 LYS HB2 H 1 1.92 . . 1 . . . . . . . . 4438 1 852 . 1 1 87 87 LYS HB3 H 1 1.60 . . 1 . . . . . . . . 4438 1 853 . 1 1 88 88 MET N N 15 116.1 . . 1 . . . . . . . . 4438 1 854 . 1 1 88 88 MET H H 1 7.23 . . 1 . . . . . . . . 4438 1 855 . 1 1 88 88 MET CA C 13 54.3 . . 1 . . . . . . . . 4438 1 856 . 1 1 88 88 MET HA H 1 4.49 . . 1 . . . . . . . . 4438 1 857 . 1 1 88 88 MET CB C 13 36.5 . . 1 . . . . . . . . 4438 1 858 . 1 1 88 88 MET HB2 H 1 1.65 . . 2 . . . . . . . . 4438 1 859 . 1 1 88 88 MET HB3 H 1 1.79 . . 2 . . . . . . . . 4438 1 860 . 1 1 88 88 MET CG C 13 31.3 . . 1 . . . . . . . . 4438 1 861 . 1 1 88 88 MET HG2 H 1 2.25 . . 2 . . . . . . . . 4438 1 862 . 1 1 88 88 MET HG3 H 1 2.32 . . 2 . . . . . . . . 4438 1 863 . 1 1 89 89 ASN CA C 13 51.0 . . 1 . . . . . . . . 4438 1 864 . 1 1 89 89 ASN HA H 1 5.05 . . 1 . . . . . . . . 4438 1 865 . 1 1 89 89 ASN CB C 13 39.1 . . 1 . . . . . . . . 4438 1 866 . 1 1 89 89 ASN HB2 H 1 2.83 . . 2 . . . . . . . . 4438 1 867 . 1 1 89 89 ASN HB3 H 1 2.99 . . 2 . . . . . . . . 4438 1 868 . 1 1 89 89 ASN ND2 N 15 114.2 . . 1 . . . . . . . . 4438 1 869 . 1 1 89 89 ASN HD21 H 1 7.80 . . 1 . . . . . . . . 4438 1 870 . 1 1 89 89 ASN HD22 H 1 7.10 . . 1 . . . . . . . . 4438 1 871 . 1 1 90 90 PRO CD C 13 50.6 . . 1 . . . . . . . . 4438 1 872 . 1 1 90 90 PRO CA C 13 65.8 . . 1 . . . . . . . . 4438 1 873 . 1 1 90 90 PRO HA H 1 4.01 . . 1 . . . . . . . . 4438 1 874 . 1 1 90 90 PRO CB C 13 32.0 . . 1 . . . . . . . . 4438 1 875 . 1 1 90 90 PRO HB2 H 1 2.12 . . 1 . . . . . . . . 4438 1 876 . 1 1 90 90 PRO HB3 H 1 2.12 . . 1 . . . . . . . . 4438 1 877 . 1 1 90 90 PRO CG C 13 27.7 . . 1 . . . . . . . . 4438 1 878 . 1 1 90 90 PRO HG2 H 1 1.83 . . 2 . . . . . . . . 4438 1 879 . 1 1 90 90 PRO HG3 H 1 2.20 . . 2 . . . . . . . . 4438 1 880 . 1 1 90 90 PRO HD2 H 1 3.91 . . 1 . . . . . . . . 4438 1 881 . 1 1 90 90 PRO HD3 H 1 3.91 . . 1 . . . . . . . . 4438 1 882 . 1 1 91 91 GLN CA C 13 45.4 . . 1 . . . . . . . . 4438 1 883 . 1 1 91 91 GLN HA H 1 3.93 . . 1 . . . . . . . . 4438 1 884 . 1 1 92 92 SER N N 15 115.1 . . 1 . . . . . . . . 4438 1 885 . 1 1 92 92 SER H H 1 8.12 . . 1 . . . . . . . . 4438 1 886 . 1 1 92 92 SER CA C 13 61.1 . . 1 . . . . . . . . 4438 1 887 . 1 1 92 92 SER HA H 1 4.37 . . 1 . . . . . . . . 4438 1 888 . 1 1 92 92 SER CB C 13 62.6 . . 1 . . . . . . . . 4438 1 889 . 1 1 92 92 SER HB2 H 1 3.95 . . 2 . . . . . . . . 4438 1 890 . 1 1 92 92 SER HB3 H 1 4.00 . . 2 . . . . . . . . 4438 1 891 . 1 1 93 93 ALA N N 15 122.2 . . 1 . . . . . . . . 4438 1 892 . 1 1 93 93 ALA H H 1 8.25 . . 1 . . . . . . . . 4438 1 893 . 1 1 93 93 ALA CA C 13 55.1 . . 1 . . . . . . . . 4438 1 894 . 1 1 93 93 ALA HA H 1 4.01 . . 1 . . . . . . . . 4438 1 895 . 1 1 93 93 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 4438 1 896 . 1 1 93 93 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 4438 1 897 . 1 1 93 93 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 4438 1 898 . 1 1 93 93 ALA CB C 13 19.2 . . 1 . . . . . . . . 4438 1 899 . 1 1 94 94 PHE N N 15 119.4 . . 1 . . . . . . . . 4438 1 900 . 1 1 94 94 PHE H H 1 8.46 . . 1 . . . . . . . . 4438 1 901 . 1 1 94 94 PHE HA H 1 4.61 . . 1 . . . . . . . . 4438 1 902 . 1 1 94 94 PHE HB2 H 1 3.13 . . 2 . . . . . . . . 4438 1 903 . 1 1 94 94 PHE HB3 H 1 3.23 . . 2 . . . . . . . . 4438 1 904 . 1 1 94 94 PHE HD1 H 1 7.02 . . 1 . . . . . . . . 4438 1 905 . 1 1 94 94 PHE HD2 H 1 7.02 . . 1 . . . . . . . . 4438 1 906 . 1 1 94 94 PHE HE1 H 1 7.36 . . 1 . . . . . . . . 4438 1 907 . 1 1 94 94 PHE HE2 H 1 7.36 . . 1 . . . . . . . . 4438 1 908 . 1 1 95 95 PHE N N 15 121.4 . . 1 . . . . . . . . 4438 1 909 . 1 1 95 95 PHE H H 1 8.58 . . 1 . . . . . . . . 4438 1 910 . 1 1 95 95 PHE CA C 13 60.8 . . 1 . . . . . . . . 4438 1 911 . 1 1 95 95 PHE HA H 1 4.31 . . 1 . . . . . . . . 4438 1 912 . 1 1 95 95 PHE CB C 13 38.7 . . 1 . . . . . . . . 4438 1 913 . 1 1 95 95 PHE HB2 H 1 3.33 . . 1 . . . . . . . . 4438 1 914 . 1 1 95 95 PHE HB3 H 1 3.33 . . 1 . . . . . . . . 4438 1 915 . 1 1 95 95 PHE HD1 H 1 7.39 . . 1 . . . . . . . . 4438 1 916 . 1 1 95 95 PHE HD2 H 1 7.39 . . 1 . . . . . . . . 4438 1 917 . 1 1 95 95 PHE HE1 H 1 7.44 . . 1 . . . . . . . . 4438 1 918 . 1 1 95 95 PHE HE2 H 1 7.44 . . 1 . . . . . . . . 4438 1 919 . 1 1 96 96 GLN N N 15 114.1 . . 1 . . . . . . . . 4438 1 920 . 1 1 96 96 GLN H H 1 8.12 . . 1 . . . . . . . . 4438 1 921 . 1 1 96 96 GLN CA C 13 56.4 . . 1 . . . . . . . . 4438 1 922 . 1 1 96 96 GLN HA H 1 4.26 . . 1 . . . . . . . . 4438 1 923 . 1 1 96 96 GLN CB C 13 29.9 . . 1 . . . . . . . . 4438 1 924 . 1 1 96 96 GLN HB2 H 1 1.97 . . 2 . . . . . . . . 4438 1 925 . 1 1 96 96 GLN HB3 H 1 2.31 . . 2 . . . . . . . . 4438 1 926 . 1 1 96 96 GLN CG C 13 34.4 . . 1 . . . . . . . . 4438 1 927 . 1 1 96 96 GLN HG2 H 1 2.47 . . 2 . . . . . . . . 4438 1 928 . 1 1 96 96 GLN HG3 H 1 2.73 . . 2 . . . . . . . . 4438 1 929 . 1 1 96 96 GLN NE2 N 15 109.8 . . 1 . . . . . . . . 4438 1 930 . 1 1 96 96 GLN HE21 H 1 7.27 . . 1 . . . . . . . . 4438 1 931 . 1 1 96 96 GLN HE22 H 1 6.74 . . 1 . . . . . . . . 4438 1 932 . 1 1 97 97 GLY N N 15 107.0 . . 1 . . . . . . . . 4438 1 933 . 1 1 97 97 GLY H H 1 7.75 . . 1 . . . . . . . . 4438 1 934 . 1 1 97 97 GLY CA C 13 45.9 . . 1 . . . . . . . . 4438 1 935 . 1 1 97 97 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 4438 1 936 . 1 1 97 97 GLY HA3 H 1 4.09 . . 2 . . . . . . . . 4438 1 937 . 1 1 98 98 LYS N N 15 116.0 . . 1 . . . . . . . . 4438 1 938 . 1 1 98 98 LYS H H 1 8.06 . . 1 . . . . . . . . 4438 1 939 . 1 1 98 98 LYS CA C 13 56.4 . . 1 . . . . . . . . 4438 1 940 . 1 1 98 98 LYS HA H 1 4.30 . . 1 . . . . . . . . 4438 1 941 . 1 1 98 98 LYS CB C 13 34.2 . . 1 . . . . . . . . 4438 1 942 . 1 1 98 98 LYS HB2 H 1 1.58 . . 1 . . . . . . . . 4438 1 943 . 1 1 98 98 LYS HB3 H 1 1.81 . . 1 . . . . . . . . 4438 1 944 . 1 1 98 98 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 4438 1 945 . 1 1 98 98 LYS HG3 H 1 1.39 . . 2 . . . . . . . . 4438 1 946 . 1 1 99 99 LEU N N 15 119.4 . . 1 . . . . . . . . 4438 1 947 . 1 1 99 99 LEU H H 1 7.08 . . 1 . . . . . . . . 4438 1 948 . 1 1 99 99 LEU CA C 13 54.2 . . 1 . . . . . . . . 4438 1 949 . 1 1 99 99 LEU HA H 1 4.81 . . 1 . . . . . . . . 4438 1 950 . 1 1 99 99 LEU CB C 13 45.8 . . 1 . . . . . . . . 4438 1 951 . 1 1 99 99 LEU HB2 H 1 1.34 . . 2 . . . . . . . . 4438 1 952 . 1 1 99 99 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 4438 1 953 . 1 1 99 99 LEU HG H 1 1.59 . . 1 . . . . . . . . 4438 1 954 . 1 1 99 99 LEU HD11 H 1 0.88 . . 2 . . . . . . . . 4438 1 955 . 1 1 99 99 LEU HD12 H 1 0.88 . . 2 . . . . . . . . 4438 1 956 . 1 1 99 99 LEU HD13 H 1 0.88 . . 2 . . . . . . . . 4438 1 957 . 1 1 99 99 LEU HD21 H 1 0.96 . . 2 . . . . . . . . 4438 1 958 . 1 1 99 99 LEU HD22 H 1 0.96 . . 2 . . . . . . . . 4438 1 959 . 1 1 99 99 LEU HD23 H 1 0.96 . . 2 . . . . . . . . 4438 1 960 . 1 1 99 99 LEU CD1 C 13 47.4 . . 1 . . . . . . . . 4438 1 961 . 1 1 100 100 LYS N N 15 125.1 . . 1 . . . . . . . . 4438 1 962 . 1 1 100 100 LYS H H 1 8.13 . . 1 . . . . . . . . 4438 1 963 . 1 1 100 100 LYS CA C 13 55.0 . . 1 . . . . . . . . 4438 1 964 . 1 1 100 100 LYS HA H 1 4.83 . . 1 . . . . . . . . 4438 1 965 . 1 1 100 100 LYS CB C 13 34.5 . . 1 . . . . . . . . 4438 1 966 . 1 1 100 100 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 4438 1 967 . 1 1 100 100 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 4438 1 968 . 1 1 100 100 LYS HG2 H 1 1.35 . . 2 . . . . . . . . 4438 1 969 . 1 1 100 100 LYS HG3 H 1 1.40 . . 2 . . . . . . . . 4438 1 970 . 1 1 101 101 ILE N N 15 123.4 . . 1 . . . . . . . . 4438 1 971 . 1 1 101 101 ILE H H 1 8.69 . . 1 . . . . . . . . 4438 1 972 . 1 1 101 101 ILE CA C 13 60.1 . . 1 . . . . . . . . 4438 1 973 . 1 1 101 101 ILE HA H 1 5.12 . . 1 . . . . . . . . 4438 1 974 . 1 1 101 101 ILE CB C 13 41.9 . . 1 . . . . . . . . 4438 1 975 . 1 1 101 101 ILE HB H 1 1.59 . . 1 . . . . . . . . 4438 1 976 . 1 1 101 101 ILE HG21 H 1 0.71 . . 1 . . . . . . . . 4438 1 977 . 1 1 101 101 ILE HG22 H 1 0.71 . . 1 . . . . . . . . 4438 1 978 . 1 1 101 101 ILE HG23 H 1 0.71 . . 1 . . . . . . . . 4438 1 979 . 1 1 101 101 ILE CG2 C 13 17.9 . . 1 . . . . . . . . 4438 1 980 . 1 1 101 101 ILE CG1 C 13 28.0 . . 1 . . . . . . . . 4438 1 981 . 1 1 101 101 ILE HG12 H 1 0.89 . . 2 . . . . . . . . 4438 1 982 . 1 1 101 101 ILE HG13 H 1 1.56 . . 2 . . . . . . . . 4438 1 983 . 1 1 101 101 ILE HD11 H 1 0.65 . . 1 . . . . . . . . 4438 1 984 . 1 1 101 101 ILE HD12 H 1 0.65 . . 1 . . . . . . . . 4438 1 985 . 1 1 101 101 ILE HD13 H 1 0.65 . . 1 . . . . . . . . 4438 1 986 . 1 1 101 101 ILE CD1 C 13 14.5 . . 1 . . . . . . . . 4438 1 987 . 1 1 102 102 THR N N 15 118.9 . . 1 . . . . . . . . 4438 1 988 . 1 1 102 102 THR H H 1 8.86 . . 1 . . . . . . . . 4438 1 989 . 1 1 102 102 THR CA C 13 60.4 . . 1 . . . . . . . . 4438 1 990 . 1 1 102 102 THR HA H 1 4.64 . . 1 . . . . . . . . 4438 1 991 . 1 1 102 102 THR CB C 13 71.0 . . 1 . . . . . . . . 4438 1 992 . 1 1 102 102 THR HB H 1 4.18 . . 1 . . . . . . . . 4438 1 993 . 1 1 102 102 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4438 1 994 . 1 1 102 102 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4438 1 995 . 1 1 102 102 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4438 1 996 . 1 1 102 102 THR CG2 C 13 21.5 . . 1 . . . . . . . . 4438 1 997 . 1 1 103 103 GLY N N 15 110.3 . . 1 . . . . . . . . 4438 1 998 . 1 1 103 103 GLY H H 1 8.72 . . 1 . . . . . . . . 4438 1 999 . 1 1 103 103 GLY CA C 13 44.9 . . 1 . . . . . . . . 4438 1 1000 . 1 1 103 103 GLY HA2 H 1 3.67 . . 2 . . . . . . . . 4438 1 1001 . 1 1 103 103 GLY HA3 H 1 4.44 . . 2 . . . . . . . . 4438 1 1002 . 1 1 104 104 ASN N N 15 120.3 . . 1 . . . . . . . . 4438 1 1003 . 1 1 104 104 ASN H H 1 8.28 . . 1 . . . . . . . . 4438 1 1004 . 1 1 104 104 ASN CA C 13 53.3 . . 1 . . . . . . . . 4438 1 1005 . 1 1 104 104 ASN HA H 1 4.50 . . 1 . . . . . . . . 4438 1 1006 . 1 1 104 104 ASN CB C 13 40.9 . . 1 . . . . . . . . 4438 1 1007 . 1 1 104 104 ASN HB2 H 1 2.73 . . 1 . . . . . . . . 4438 1 1008 . 1 1 104 104 ASN HB3 H 1 2.73 . . 1 . . . . . . . . 4438 1 1009 . 1 1 106 106 GLY N N 15 106.5 . . 1 . . . . . . . . 4438 1 1010 . 1 1 106 106 GLY H H 1 8.29 . . 1 . . . . . . . . 4438 1 1011 . 1 1 106 106 GLY CA C 13 46.9 . . 1 . . . . . . . . 4438 1 1012 . 1 1 106 106 GLY HA2 H 1 3.80 . . 1 . . . . . . . . 4438 1 1013 . 1 1 106 106 GLY HA3 H 1 3.80 . . 1 . . . . . . . . 4438 1 1014 . 1 1 107 107 LEU N N 15 121.3 . . 1 . . . . . . . . 4438 1 1015 . 1 1 107 107 LEU H H 1 7.38 . . 1 . . . . . . . . 4438 1 1016 . 1 1 107 107 LEU CA C 13 56.8 . . 1 . . . . . . . . 4438 1 1017 . 1 1 107 107 LEU HA H 1 4.09 . . 1 . . . . . . . . 4438 1 1018 . 1 1 107 107 LEU CB C 13 41.2 . . 1 . . . . . . . . 4438 1 1019 . 1 1 107 107 LEU HB2 H 1 1.44 . . 1 . . . . . . . . 4438 1 1020 . 1 1 107 107 LEU HB3 H 1 1.44 . . 1 . . . . . . . . 4438 1 1021 . 1 1 107 107 LEU HG H 1 1.37 . . 1 . . . . . . . . 4438 1 1022 . 1 1 107 107 LEU HD11 H 1 0.66 . . 2 . . . . . . . . 4438 1 1023 . 1 1 107 107 LEU HD12 H 1 0.66 . . 2 . . . . . . . . 4438 1 1024 . 1 1 107 107 LEU HD13 H 1 0.66 . . 2 . . . . . . . . 4438 1 1025 . 1 1 107 107 LEU HD21 H 1 0.69 . . 2 . . . . . . . . 4438 1 1026 . 1 1 107 107 LEU HD22 H 1 0.69 . . 2 . . . . . . . . 4438 1 1027 . 1 1 107 107 LEU HD23 H 1 0.69 . . 2 . . . . . . . . 4438 1 1028 . 1 1 107 107 LEU CD1 C 13 24.8 . . 1 . . . . . . . . 4438 1 1029 . 1 1 108 108 ALA N N 15 119.8 . . 1 . . . . . . . . 4438 1 1030 . 1 1 108 108 ALA H H 1 7.54 . . 1 . . . . . . . . 4438 1 1031 . 1 1 108 108 ALA CA C 13 55.6 . . 1 . . . . . . . . 4438 1 1032 . 1 1 108 108 ALA HA H 1 4.08 . . 1 . . . . . . . . 4438 1 1033 . 1 1 108 108 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4438 1 1034 . 1 1 108 108 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4438 1 1035 . 1 1 108 108 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4438 1 1036 . 1 1 108 108 ALA CB C 13 18.7 . . 1 . . . . . . . . 4438 1 1037 . 1 1 109 109 MET N N 15 112.4 . . 1 . . . . . . . . 4438 1 1038 . 1 1 109 109 MET H H 1 7.62 . . 1 . . . . . . . . 4438 1 1039 . 1 1 109 109 MET CA C 13 49.1 . . 1 . . . . . . . . 4438 1 1040 . 1 1 109 109 MET HA H 1 4.37 . . 1 . . . . . . . . 4438 1 1041 . 1 1 109 109 MET CB C 13 31.9 . . 1 . . . . . . . . 4438 1 1042 . 1 1 109 109 MET HB2 H 1 2.18 . . 1 . . . . . . . . 4438 1 1043 . 1 1 109 109 MET HB3 H 1 2.18 . . 1 . . . . . . . . 4438 1 1044 . 1 1 109 109 MET CG C 13 32.6 . . 1 . . . . . . . . 4438 1 1045 . 1 1 109 109 MET HG2 H 1 2.64 . . 2 . . . . . . . . 4438 1 1046 . 1 1 109 109 MET HG3 H 1 2.82 . . 2 . . . . . . . . 4438 1 1047 . 1 1 109 109 MET HE1 H 1 1.95 . . 1 . . . . . . . . 4438 1 1048 . 1 1 109 109 MET HE2 H 1 1.95 . . 1 . . . . . . . . 4438 1 1049 . 1 1 109 109 MET HE3 H 1 1.95 . . 1 . . . . . . . . 4438 1 1050 . 1 1 109 109 MET CE C 13 17.3 . . 1 . . . . . . . . 4438 1 1051 . 1 1 110 110 LYS N N 15 120.8 . . 1 . . . . . . . . 4438 1 1052 . 1 1 110 110 LYS H H 1 7.87 . . 1 . . . . . . . . 4438 1 1053 . 1 1 110 110 LYS CA C 13 57.8 . . 1 . . . . . . . . 4438 1 1054 . 1 1 110 110 LYS HA H 1 3.81 . . 1 . . . . . . . . 4438 1 1055 . 1 1 110 110 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 4438 1 1056 . 1 1 110 110 LYS HB3 H 1 1.75 . . 2 . . . . . . . . 4438 1 1057 . 1 1 111 111 LEU N N 15 117.4 . . 1 . . . . . . . . 4438 1 1058 . 1 1 111 111 LEU H H 1 8.02 . . 1 . . . . . . . . 4438 1 1059 . 1 1 111 111 LEU HA H 1 4.40 . . 1 . . . . . . . . 4438 1 1060 . 1 1 111 111 LEU HB2 H 1 2.12 . . 1 . . . . . . . . 4438 1 1061 . 1 1 111 111 LEU HB3 H 1 2.29 . . 1 . . . . . . . . 4438 1 1062 . 1 1 112 112 GLN N N 15 115.9 . . 1 . . . . . . . . 4438 1 1063 . 1 1 112 112 GLN H H 1 7.99 . . 1 . . . . . . . . 4438 1 1064 . 1 1 112 112 GLN CA C 13 58.3 . . 1 . . . . . . . . 4438 1 1065 . 1 1 112 112 GLN HA H 1 4.10 . . 1 . . . . . . . . 4438 1 1066 . 1 1 113 113 ASN N N 15 115.1 . . 1 . . . . . . . . 4438 1 1067 . 1 1 113 113 ASN H H 1 7.83 . . 1 . . . . . . . . 4438 1 1068 . 1 1 113 113 ASN CA C 13 55.7 . . 1 . . . . . . . . 4438 1 1069 . 1 1 113 113 ASN HA H 1 4.54 . . 1 . . . . . . . . 4438 1 1070 . 1 1 113 113 ASN CB C 13 38.1 . . 1 . . . . . . . . 4438 1 1071 . 1 1 113 113 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 4438 1 1072 . 1 1 113 113 ASN HB3 H 1 2.76 . . 2 . . . . . . . . 4438 1 1073 . 1 1 114 114 LEU N N 15 117.4 . . 1 . . . . . . . . 4438 1 1074 . 1 1 114 114 LEU H H 1 7.82 . . 1 . . . . . . . . 4438 1 1075 . 1 1 114 114 LEU CA C 13 54.5 . . 1 . . . . . . . . 4438 1 1076 . 1 1 114 114 LEU HA H 1 4.19 . . 1 . . . . . . . . 4438 1 1077 . 1 1 114 114 LEU CB C 13 42.6 . . 1 . . . . . . . . 4438 1 1078 . 1 1 114 114 LEU HB2 H 1 1.48 . . 1 . . . . . . . . 4438 1 1079 . 1 1 114 114 LEU HB3 H 1 1.48 . . 1 . . . . . . . . 4438 1 1080 . 1 1 114 114 LEU HD11 H 1 0.58 . . 1 . . . . . . . . 4438 1 1081 . 1 1 114 114 LEU HD12 H 1 0.58 . . 1 . . . . . . . . 4438 1 1082 . 1 1 114 114 LEU HD13 H 1 0.58 . . 1 . . . . . . . . 4438 1 1083 . 1 1 114 114 LEU HD21 H 1 0.51 . . 1 . . . . . . . . 4438 1 1084 . 1 1 114 114 LEU HD22 H 1 0.51 . . 1 . . . . . . . . 4438 1 1085 . 1 1 114 114 LEU HD23 H 1 0.51 . . 1 . . . . . . . . 4438 1 1086 . 1 1 114 114 LEU CD1 C 13 25.1 . . 1 . . . . . . . . 4438 1 1087 . 1 1 114 114 LEU CD2 C 13 23.0 . . 1 . . . . . . . . 4438 1 1088 . 1 1 115 115 GLN N N 15 115.1 . . 1 . . . . . . . . 4438 1 1089 . 1 1 115 115 GLN H H 1 6.96 . . 1 . . . . . . . . 4438 1 1090 . 1 1 115 115 GLN CA C 13 56.4 . . 1 . . . . . . . . 4438 1 1091 . 1 1 115 115 GLN HA H 1 4.00 . . 1 . . . . . . . . 4438 1 1092 . 1 1 116 116 LEU N N 15 122.2 . . 1 . . . . . . . . 4438 1 1093 . 1 1 116 116 LEU H H 1 8.26 . . 1 . . . . . . . . 4438 1 1094 . 1 1 116 116 LEU CA C 13 54.9 . . 1 . . . . . . . . 4438 1 1095 . 1 1 116 116 LEU HA H 1 4.22 . . 1 . . . . . . . . 4438 1 1096 . 1 1 116 116 LEU CB C 13 41.9 . . 1 . . . . . . . . 4438 1 1097 . 1 1 116 116 LEU HB2 H 1 1.47 . . 1 . . . . . . . . 4438 1 1098 . 1 1 116 116 LEU HB3 H 1 1.47 . . 1 . . . . . . . . 4438 1 1099 . 1 1 116 116 LEU HG H 1 1.56 . . 1 . . . . . . . . 4438 1 1100 . 1 1 116 116 LEU HD11 H 1 0.72 . . 1 . . . . . . . . 4438 1 1101 . 1 1 116 116 LEU HD12 H 1 0.72 . . 1 . . . . . . . . 4438 1 1102 . 1 1 116 116 LEU HD13 H 1 0.72 . . 1 . . . . . . . . 4438 1 1103 . 1 1 116 116 LEU HD21 H 1 0.69 . . 1 . . . . . . . . 4438 1 1104 . 1 1 116 116 LEU HD22 H 1 0.69 . . 1 . . . . . . . . 4438 1 1105 . 1 1 116 116 LEU HD23 H 1 0.69 . . 1 . . . . . . . . 4438 1 1106 . 1 1 116 116 LEU CD1 C 13 25.4 . . 1 . . . . . . . . 4438 1 1107 . 1 1 116 116 LEU CD2 C 13 23.4 . . 1 . . . . . . . . 4438 1 1108 . 1 1 117 117 GLN N N 15 119.8 . . 1 . . . . . . . . 4438 1 1109 . 1 1 117 117 GLN H H 1 8.24 . . 1 . . . . . . . . 4438 1 1110 . 1 1 117 117 GLN CA C 13 53.2 . . 1 . . . . . . . . 4438 1 1111 . 1 1 117 117 GLN HA H 1 4.57 . . 1 . . . . . . . . 4438 1 1112 . 1 1 117 117 GLN CB C 13 29.0 . . 1 . . . . . . . . 4438 1 1113 . 1 1 117 117 GLN HB2 H 1 1.86 . . 1 . . . . . . . . 4438 1 1114 . 1 1 117 117 GLN HB3 H 1 2.03 . . 1 . . . . . . . . 4438 1 1115 . 1 1 117 117 GLN CG C 13 33.1 . . 1 . . . . . . . . 4438 1 1116 . 1 1 117 117 GLN HG2 H 1 2.30 . . 1 . . . . . . . . 4438 1 1117 . 1 1 117 117 GLN HG3 H 1 2.30 . . 1 . . . . . . . . 4438 1 1118 . 1 1 117 117 GLN NE2 N 15 111.6 . . 1 . . . . . . . . 4438 1 1119 . 1 1 117 117 GLN HE21 H 1 7.46 . . 1 . . . . . . . . 4438 1 1120 . 1 1 117 117 GLN HE22 H 1 6.78 . . 1 . . . . . . . . 4438 1 1121 . 1 1 118 118 PRO CD C 13 50.3 . . 1 . . . . . . . . 4438 1 1122 . 1 1 118 118 PRO CA C 13 63.4 . . 1 . . . . . . . . 4438 1 1123 . 1 1 118 118 PRO HA H 1 4.36 . . 1 . . . . . . . . 4438 1 1124 . 1 1 118 118 PRO CB C 13 31.9 . . 1 . . . . . . . . 4438 1 1125 . 1 1 118 118 PRO HB2 H 1 1.93 . . 2 . . . . . . . . 4438 1 1126 . 1 1 118 118 PRO HB3 H 1 2.23 . . 2 . . . . . . . . 4438 1 1127 . 1 1 118 118 PRO CG C 13 27.3 . . 1 . . . . . . . . 4438 1 1128 . 1 1 118 118 PRO HG2 H 1 1.94 . . 2 . . . . . . . . 4438 1 1129 . 1 1 118 118 PRO HG3 H 1 2.02 . . 2 . . . . . . . . 4438 1 1130 . 1 1 118 118 PRO HD2 H 1 3.65 . . 2 . . . . . . . . 4438 1 1131 . 1 1 118 118 PRO HD3 H 1 3.71 . . 2 . . . . . . . . 4438 1 1132 . 1 1 119 119 GLY N N 15 108.4 . . 1 . . . . . . . . 4438 1 1133 . 1 1 119 119 GLY H H 1 8.44 . . 1 . . . . . . . . 4438 1 1134 . 1 1 119 119 GLY CA C 13 45.1 . . 1 . . . . . . . . 4438 1 1135 . 1 1 119 119 GLY HA2 H 1 3.90 . . 1 . . . . . . . . 4438 1 1136 . 1 1 119 119 GLY HA3 H 1 3.90 . . 1 . . . . . . . . 4438 1 1137 . 1 1 120 120 ASN N N 15 118.4 . . 1 . . . . . . . . 4438 1 1138 . 1 1 120 120 ASN H H 1 8.21 . . 1 . . . . . . . . 4438 1 1139 . 1 1 120 120 ASN CA C 13 53.2 . . 1 . . . . . . . . 4438 1 1140 . 1 1 120 120 ASN HA H 1 4.70 . . 1 . . . . . . . . 4438 1 1141 . 1 1 120 120 ASN CB C 13 39.0 . . 1 . . . . . . . . 4438 1 1142 . 1 1 120 120 ASN HB2 H 1 2.71 . . 2 . . . . . . . . 4438 1 1143 . 1 1 120 120 ASN HB3 H 1 2.80 . . 2 . . . . . . . . 4438 1 1144 . 1 1 120 120 ASN ND2 N 15 112.2 . . 1 . . . . . . . . 4438 1 1145 . 1 1 120 120 ASN HD21 H 1 7.55 . . 1 . . . . . . . . 4438 1 1146 . 1 1 120 120 ASN HD22 H 1 6.87 . . 1 . . . . . . . . 4438 1 1147 . 1 1 121 121 ALA N N 15 123.6 . . 1 . . . . . . . . 4438 1 1148 . 1 1 121 121 ALA H H 1 8.15 . . 1 . . . . . . . . 4438 1 1149 . 1 1 121 121 ALA CA C 13 52.2 . . 1 . . . . . . . . 4438 1 1150 . 1 1 121 121 ALA HA H 1 4.26 . . 1 . . . . . . . . 4438 1 1151 . 1 1 121 121 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 4438 1 1152 . 1 1 121 121 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 4438 1 1153 . 1 1 121 121 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 4438 1 1154 . 1 1 121 121 ALA CB C 13 19.3 . . 1 . . . . . . . . 4438 1 1155 . 1 1 122 122 LYS N N 15 120.3 . . 1 . . . . . . . . 4438 1 1156 . 1 1 122 122 LYS H H 1 8.19 . . 1 . . . . . . . . 4438 1 1157 . 1 1 122 122 LYS CA C 13 55.9 . . 1 . . . . . . . . 4438 1 1158 . 1 1 122 122 LYS HA H 1 4.28 . . 1 . . . . . . . . 4438 1 1159 . 1 1 122 122 LYS CB C 13 32.8 . . 1 . . . . . . . . 4438 1 1160 . 1 1 122 122 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 4438 1 1161 . 1 1 122 122 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 4438 1 1162 . 1 1 122 122 LYS HG2 H 1 1.41 . . 1 . . . . . . . . 4438 1 1163 . 1 1 122 122 LYS HG3 H 1 1.41 . . 1 . . . . . . . . 4438 1 1164 . 1 1 123 123 LEU N N 15 128.9 . . 1 . . . . . . . . 4438 1 1165 . 1 1 123 123 LEU H H 1 7.78 . . 1 . . . . . . . . 4438 1 1166 . 1 1 123 123 LEU CA C 13 56.8 . . 1 . . . . . . . . 4438 1 1167 . 1 1 123 123 LEU HA H 1 4.14 . . 1 . . . . . . . . 4438 1 1168 . 1 1 123 123 LEU CB C 13 43.4 . . 1 . . . . . . . . 4438 1 1169 . 1 1 123 123 LEU HB2 H 1 1.53 . . 1 . . . . . . . . 4438 1 1170 . 1 1 123 123 LEU HB3 H 1 1.53 . . 1 . . . . . . . . 4438 1 1171 . 1 1 123 123 LEU CG C 13 27.3 . . 1 . . . . . . . . 4438 1 1172 . 1 1 123 123 LEU HG H 1 1.54 . . 1 . . . . . . . . 4438 1 1173 . 1 1 123 123 LEU HD11 H 1 0.83 . . 1 . . . . . . . . 4438 1 1174 . 1 1 123 123 LEU HD12 H 1 0.83 . . 1 . . . . . . . . 4438 1 1175 . 1 1 123 123 LEU HD13 H 1 0.83 . . 1 . . . . . . . . 4438 1 1176 . 1 1 123 123 LEU HD21 H 1 0.80 . . 1 . . . . . . . . 4438 1 1177 . 1 1 123 123 LEU HD22 H 1 0.80 . . 1 . . . . . . . . 4438 1 1178 . 1 1 123 123 LEU HD23 H 1 0.80 . . 1 . . . . . . . . 4438 1 1179 . 1 1 123 123 LEU CD1 C 13 25.3 . . 1 . . . . . . . . 4438 1 1180 . 1 1 123 123 LEU CD2 C 13 23.6 . . 1 . . . . . . . . 4438 1 stop_ save_