data_6444 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6444 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for MMP12 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2004-12-23 _Entry.Accession_date 2004-12-23 _Entry.Last_release_date 2005-04-12 _Entry.Original_release_date 2005-04-12 _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 Ivano Bertini . . . 6444 2 Vito Calderone . . . 6444 3 Marta Cosenza . . . 6444 4 Marco Fragai . . . 6444 5 Yong-Min Lee . . . 6444 6 Claudio Luchinat . . . 6444 7 Stefano Mangani . . . 6444 8 Beatrice Terni . . . 6444 9 Paola Turano . . . 6444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6444 RDCs 1 6444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 909 6444 '13C chemical shifts' 318 6444 '15N chemical shifts' 157 6444 'residual dipolar couplings' 111 6444 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 . . 2005-04-12 2004-12-23 original author . 6444 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6444 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Conformational Variability of MMPs: Beyond a Single 3D Structure' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 102 _Citation.Journal_issue 15 _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 5334 _Citation.Page_last 5339 _Citation.Year 2005 _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 Ivano Bertini . . . 6444 1 2 Vito Calderone . . . 6444 1 3 Marta Cosenza . . . 6444 1 4 Marco Fragai . . . 6444 1 5 Yong-Min Lee . . . 6444 1 6 Claudio Luchinat . . . 6444 1 7 Stefano Mangani . . . 6444 1 8 Beatrice Terni . . . 6444 1 9 Paola Turano . . . 6444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_MMP12 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_MMP12 _Assembly.Entry_ID 6444 _Assembly.ID 1 _Assembly.Name MMP12 _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 present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The ligand NNGH is the hydroxamate-based N-Isobutyl-N-[4-methoxy-phenylsulfonyl]glycyl hydroxamic acid inhibitor. The interaction of the inhibitor with the active site is limited to the Zn1 ion and to the S1' subsite. In addition to the metal chelation, NNGH is held in the active site by H-bonds and hydrophobic interactions. The hydroxamic acid moiety (the protonated oxygen and carbonyl oxygen) chelates to the zinc ion and is further involved in two H-bonds. The protonated oxygen atom in addition to the zinc coordination, donates a H-bond to the carboxylate OE2 of Glu115. On the contrary the carbonyl hydroxamate oxygen is not involved in any H-bond while the hydroxamate NH has only a weak electrostatic interaction with the Ala78 carbonyl oxygen. The one of NNGH sulphonyl oxygen atoms makes important contributions to the inhibitor binding energy by establishing H-bonds with Leu77 N. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6444 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 'MMP12 catalytic domain' 1 $MMP12 . . . native . . . . . 6444 1 2 NNGH 2 $NGH . . . native . . . . . 6444 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MMP12 system 6444 1 MMP12 abbreviation 6444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMP12 _Entity.Sf_category entity _Entity.Sf_framecode MMP12 _Entity.Entry_ID 6444 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'matrix metalloelastase' _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 ; MGPVWRKHYITYRINNYTPD MNREDVDYAIRKAFQVWSNV TPLKFSKINTGMADILVVFA RGAHGDDHAFDGKGGILAHA FGPGSGIGGDAHFDEDEFWT THSGGTNLFLTAVHEIGHSL GLGHSSDPKAVMFPTYKYVD INTFRLSADDIRGIQSLYG ; _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 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2010-09-18 _Entity.DB_query_revised_last_date 2010-09-18 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 . . REF XP_508724 . 'PREDICTED: matrix metalloproteinase 12 [Pan troglodytes]' . . . . . 99.37 470 99.37 99.37 2.70e-88 . . . . 6444 1 . . SP P39900 . 'RecName: Full=Macrophage metalloelastase; Short=MME; AltName: Full=Macrophage elastase; Short=ME; Short=hME; AltName: Full=Matrix metalloproteinase-12; Short=MMP-12; Flags: Precursor' . . . . . 99.37 470 99.37 99.37 4.20e-88 . . . . 6444 1 . . GB EAW67033 . 'matrix metallopeptidase 12 (macrophage elastase) [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 4.20e-88 . . . . 6444 1 . . REF NP_002417 . 'macrophage metalloelastase preproprotein [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 4.20e-88 . . . . 6444 1 . . GB AAI43774 . 'Matrix metallopeptidase 12 (macrophage elastase) [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 3.74e-88 . . . . 6444 1 . . GB AAW29944 . 'matrix metalloproteinase 12 (macrophage elastase) [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 4.20e-88 . . . . 6444 1 . . GB AAA58658 . 'metalloproteinase [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 3.80e-88 . . . . 6444 1 . . GB AAI12302 . 'Matrix metalloproteinase 12, preproprotein [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 4.20e-88 . . . . 6444 1 . . PDB 3NX7 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)acetamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . DBJ BAG36675 . 'unnamed protein product [Homo sapiens]' . . . . . 99.37 470 99.37 99.37 4.20e-88 . . . . 6444 1 . . PDB 3LJG . 'Human Mmp12 In Complex With Non-Zinc Chelating Inhibitor' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 3LKA . 'Catalytic Domain Of Human Mmp-12 Complexed With Hydroxamic Acid And Paramethoxy-Sulfonyl Amide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3LIL . 'Human Mmp12 In Complex With Non-Zinc Chelating Inhibitor' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 3LIR . 'Human Mmp12 In Complex With Non-Zinc Chelating Inhibitor' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 3F1A . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor N-(2-Nitroso-2-Oxoethyl) Benzenesulfonamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3LIK . 'Human Mmp12 In Complex With Non-Zinc Chelating Inhibitor' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 3F18 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor 4-Fluoro-N-(2-Hydroxyethyl)-N- (2-Nitroso-2-Oxoethyl)benzenesulfonamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3F19 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor 4-Fluoro-N-(2-Nitroso-2- Oxoethyl)benzenesulfonamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3F16 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1- Oxopropan-2-Yl)-4-Methoxybenzenesulfonamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3F17 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3EHY . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor (R)-2-(4- Methoxyphenylsulfonamido)propanoic Acid' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3F15 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor (S)-N-(2,3-Dihydroxypropyl)-4- Methoxy-N-(2-Nitroso-2-Oxoethyl)benzenesulfonamide' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 3BA0 . 'Crystal Structure Of Full-Length Human Mmp-12' . . . . . 99.37 365 100.00 100.00 1.52e-88 . . . . 6444 1 . . PDB 3EHX . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor (R)-2-(Biphenyl-4- Ylsulfonamido)-4-Methylpentanoic Acid' . . . . . 99.37 158 100.00 100.00 1.54e-87 . . . . 6444 1 . . PDB 2WOA . 'Mmp12 Complex With A Beta Hydroxy Carboxylic Acid' . . . . . 100.00 164 99.37 99.37 3.44e-87 . . . . 6444 1 . . PDB 2Z2D . 'Solution Structure Of Human Macrophage Elastase (Mmp-12) Catalytic Domain Complexed With A Gamma-Keto Butanoic Acid Inhibitor' . . . . . 99.37 164 99.37 99.37 1.69e-86 . . . . 6444 1 . . PDB 2WO8 . 'Mmp12 Complex With A Beta Hydroxy Carboxylic Acid' . . . . . 100.00 164 99.37 99.37 3.44e-87 . . . . 6444 1 . . PDB 2WO9 . 'Mmp12 Complex With A Beta Hydroxy Carboxylic Acid' . . . . . 100.00 164 99.37 99.37 3.44e-87 . . . . 6444 1 . . PDB 2POJ . 'Nmr Solution Structure Of The Inhibitor-Free State Of Macrophage Metalloelastase (Mmp-12)' . . . . . 99.37 164 98.73 98.73 9.60e-86 . . . . 6444 1 . . PDB 2W0D . 'Does A Fast Nuclear Magnetic Resonance Spectroscopy- And X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information Of Ligand-Protein Complexes? A Case Study Of Metalloproteinases' . . . . . 100.00 164 98.74 98.74 2.98e-86 . . . . 6444 1 . . PDB 2OXW . 'Human Mmp-12 Complexed With The Peptide Iag' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 2OXZ . 'Human Mmp-12 In Complex With Two Peptides Pqg And Iag' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 2KRJ . 'High-Resolution Solid-State Nmr Structure Of A 17.6 Kda Protein' . . . . . 95.60 152 100.00 100.00 1.92e-83 . . . . 6444 1 . . PDB 2OXU . 'Uninhibited Form Of Human Mmp-12' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 2K2G . 'Solution Structure Of The Wild-Type Catalytic Domain Of Human Matrix Metalloproteinase 12 (Mmp-12) In Complex With A Tight-Binding Inhibitor' . . . . . 99.37 165 99.37 99.37 1.81e-86 . . . . 6444 1 . . PDB 2K9C . 'Paramagnetic Shifts In Solid-State Nmr Of Proteins To Elicit Structural Information' . . . . . 95.60 152 100.00 100.00 1.92e-83 . . . . 6444 1 . . PDB 1Z3J . 'Solution Structure Of Mmp12 In The Presence Of N-Isobutyl-N- 4-Methoxyphenylsulfonyl]glycyl Hydroxamic Acid (Nngh)' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 2HU6 . 'Crystal Structure Of Human Mmp-12 In Complex With Acetohydroxamic Acid And A Bicyclic Inhibitor' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 1Y93 . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With Acetohydroxamic Acid At Atomic Resolution' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 1YCM . 'Solution Structure Of Matrix Metalloproteinase 12 (Mmp12) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydroxamic Acid (Nngh)' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 1UTT . 'Crystal Structure Of Mmp-12 Complexed To 2-(1,3-Dioxo-1,3- Dihydro-2h-Isoindol-2-Yl)ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4- Yl)-4-Oxobutanoic Acid' . . . . . 99.37 159 99.37 99.37 2.21e-86 . . . . 6444 1 . . PDB 1UTZ . 'Crystal Structure Of Mmp-12 Complexed To (2r)-3-({[4-[(Pyri Din-4-Yl)phenyl]-Thien-2-Yl}carboxamido)(Phenyl)propanoic Acid' . . . . . 99.37 159 99.37 99.37 2.21e-86 . . . . 6444 1 . . PDB 1RMZ . 'Crystal Structure Of The Catalytic Domain Of Human Mmp12 Complexed With The Inhibitor Nngh At 1.3 A Resolution' . . . . . 100.00 159 100.00 100.00 3.24e-88 . . . . 6444 1 . . PDB 1ROS . 'Crystal Structure Of Mmp-12 Complexed To 2-(1,3-Dioxo-1,3- Dihydro-2h-Isoindol-2-Yl)ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4- Yl)-4-Oxobutanoic Acid' . . . . . 99.37 163 99.37 99.37 1.76e-86 . . . . 6444 1 . . PDB 1OS2 . 'Ternary Enzyme-Product-Inhibitor Complexes Of Human Mmp12' . . . . . 100.00 165 100.00 100.00 2.63e-88 . . . . 6444 1 . . PDB 1OS9 . 'Binary Enzyme-Product Complexes Of Human Mmp12' . . . . . 100.00 165 100.00 100.00 2.63e-88 . . . . 6444 1 . . PDB 1JIZ . 'Crystal Structure Analysis Of Human Macrophage Elastase Mmp- 12' . . . . . 99.37 166 99.37 99.37 2.82e-86 . . . . 6444 1 . . PDB 1JK3 . 'Crystal Structure Of Human Mmp-12 (Macrophage Elastase) At True Atomic Resolution' . . . . . 99.37 158 98.73 98.73 9.36e-86 . . . . 6444 1 . . BMRB 7089 . MMP-12 . . . . . 99.37 164 98.73 98.73 9.60e-86 . . . . 6444 1 . . BMRB 7415 . CAT_DOMAIN . . . . . 100.00 159 99.37 99.37 3.56e-87 . . . . 6444 1 . . BMRB 15578 . FL_MMP12 . . . . . 100.00 366 99.37 99.37 1.76e-88 . . . . 6444 1 . . BMRB 6391 . mmp12 . . . . . 99.37 165 99.37 99.37 1.81e-86 . . . . 6444 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'matrix metalloelastase' common 6444 1 MMP12 abbreviation 6444 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6444 1 2 . GLY . 6444 1 3 . PRO . 6444 1 4 . VAL . 6444 1 5 . TRP . 6444 1 6 . ARG . 6444 1 7 . LYS . 6444 1 8 . HIS . 6444 1 9 . TYR . 6444 1 10 . ILE . 6444 1 11 . THR . 6444 1 12 . TYR . 6444 1 13 . ARG . 6444 1 14 . ILE . 6444 1 15 . ASN . 6444 1 16 . ASN . 6444 1 17 . TYR . 6444 1 18 . THR . 6444 1 19 . PRO . 6444 1 20 . ASP . 6444 1 21 . MET . 6444 1 22 . ASN . 6444 1 23 . ARG . 6444 1 24 . GLU . 6444 1 25 . ASP . 6444 1 26 . VAL . 6444 1 27 . ASP . 6444 1 28 . TYR . 6444 1 29 . ALA . 6444 1 30 . ILE . 6444 1 31 . ARG . 6444 1 32 . LYS . 6444 1 33 . ALA . 6444 1 34 . PHE . 6444 1 35 . GLN . 6444 1 36 . VAL . 6444 1 37 . TRP . 6444 1 38 . SER . 6444 1 39 . ASN . 6444 1 40 . VAL . 6444 1 41 . THR . 6444 1 42 . PRO . 6444 1 43 . LEU . 6444 1 44 . LYS . 6444 1 45 . PHE . 6444 1 46 . SER . 6444 1 47 . LYS . 6444 1 48 . ILE . 6444 1 49 . ASN . 6444 1 50 . THR . 6444 1 51 . GLY . 6444 1 52 . MET . 6444 1 53 . ALA . 6444 1 54 . ASP . 6444 1 55 . ILE . 6444 1 56 . LEU . 6444 1 57 . VAL . 6444 1 58 . VAL . 6444 1 59 . PHE . 6444 1 60 . ALA . 6444 1 61 . ARG . 6444 1 62 . GLY . 6444 1 63 . ALA . 6444 1 64 . HIS . 6444 1 65 . GLY . 6444 1 66 . ASP . 6444 1 67 . ASP . 6444 1 68 . HIS . 6444 1 69 . ALA . 6444 1 70 . PHE . 6444 1 71 . ASP . 6444 1 72 . GLY . 6444 1 73 . LYS . 6444 1 74 . GLY . 6444 1 75 . GLY . 6444 1 76 . ILE . 6444 1 77 . LEU . 6444 1 78 . ALA . 6444 1 79 . HIS . 6444 1 80 . ALA . 6444 1 81 . PHE . 6444 1 82 . GLY . 6444 1 83 . PRO . 6444 1 84 . GLY . 6444 1 85 . SER . 6444 1 86 . GLY . 6444 1 87 . ILE . 6444 1 88 . GLY . 6444 1 89 . GLY . 6444 1 90 . ASP . 6444 1 91 . ALA . 6444 1 92 . HIS . 6444 1 93 . PHE . 6444 1 94 . ASP . 6444 1 95 . GLU . 6444 1 96 . ASP . 6444 1 97 . GLU . 6444 1 98 . PHE . 6444 1 99 . TRP . 6444 1 100 . THR . 6444 1 101 . THR . 6444 1 102 . HIS . 6444 1 103 . SER . 6444 1 104 . GLY . 6444 1 105 . GLY . 6444 1 106 . THR . 6444 1 107 . ASN . 6444 1 108 . LEU . 6444 1 109 . PHE . 6444 1 110 . LEU . 6444 1 111 . THR . 6444 1 112 . ALA . 6444 1 113 . VAL . 6444 1 114 . HIS . 6444 1 115 . GLU . 6444 1 116 . ILE . 6444 1 117 . GLY . 6444 1 118 . HIS . 6444 1 119 . SER . 6444 1 120 . LEU . 6444 1 121 . GLY . 6444 1 122 . LEU . 6444 1 123 . GLY . 6444 1 124 . HIS . 6444 1 125 . SER . 6444 1 126 . SER . 6444 1 127 . ASP . 6444 1 128 . PRO . 6444 1 129 . LYS . 6444 1 130 . ALA . 6444 1 131 . VAL . 6444 1 132 . MET . 6444 1 133 . PHE . 6444 1 134 . PRO . 6444 1 135 . THR . 6444 1 136 . TYR . 6444 1 137 . LYS . 6444 1 138 . TYR . 6444 1 139 . VAL . 6444 1 140 . ASP . 6444 1 141 . ILE . 6444 1 142 . ASN . 6444 1 143 . THR . 6444 1 144 . PHE . 6444 1 145 . ARG . 6444 1 146 . LEU . 6444 1 147 . SER . 6444 1 148 . ALA . 6444 1 149 . ASP . 6444 1 150 . ASP . 6444 1 151 . ILE . 6444 1 152 . ARG . 6444 1 153 . GLY . 6444 1 154 . ILE . 6444 1 155 . GLN . 6444 1 156 . SER . 6444 1 157 . LEU . 6444 1 158 . TYR . 6444 1 159 . GLY . 6444 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6444 1 . GLY 2 2 6444 1 . PRO 3 3 6444 1 . VAL 4 4 6444 1 . TRP 5 5 6444 1 . ARG 6 6 6444 1 . LYS 7 7 6444 1 . HIS 8 8 6444 1 . TYR 9 9 6444 1 . ILE 10 10 6444 1 . THR 11 11 6444 1 . TYR 12 12 6444 1 . ARG 13 13 6444 1 . ILE 14 14 6444 1 . ASN 15 15 6444 1 . ASN 16 16 6444 1 . TYR 17 17 6444 1 . THR 18 18 6444 1 . PRO 19 19 6444 1 . ASP 20 20 6444 1 . MET 21 21 6444 1 . ASN 22 22 6444 1 . ARG 23 23 6444 1 . GLU 24 24 6444 1 . ASP 25 25 6444 1 . VAL 26 26 6444 1 . ASP 27 27 6444 1 . TYR 28 28 6444 1 . ALA 29 29 6444 1 . ILE 30 30 6444 1 . ARG 31 31 6444 1 . LYS 32 32 6444 1 . ALA 33 33 6444 1 . PHE 34 34 6444 1 . GLN 35 35 6444 1 . VAL 36 36 6444 1 . TRP 37 37 6444 1 . SER 38 38 6444 1 . ASN 39 39 6444 1 . VAL 40 40 6444 1 . THR 41 41 6444 1 . PRO 42 42 6444 1 . LEU 43 43 6444 1 . LYS 44 44 6444 1 . PHE 45 45 6444 1 . SER 46 46 6444 1 . LYS 47 47 6444 1 . ILE 48 48 6444 1 . ASN 49 49 6444 1 . THR 50 50 6444 1 . GLY 51 51 6444 1 . MET 52 52 6444 1 . ALA 53 53 6444 1 . ASP 54 54 6444 1 . ILE 55 55 6444 1 . LEU 56 56 6444 1 . VAL 57 57 6444 1 . VAL 58 58 6444 1 . PHE 59 59 6444 1 . ALA 60 60 6444 1 . ARG 61 61 6444 1 . GLY 62 62 6444 1 . ALA 63 63 6444 1 . HIS 64 64 6444 1 . GLY 65 65 6444 1 . ASP 66 66 6444 1 . ASP 67 67 6444 1 . HIS 68 68 6444 1 . ALA 69 69 6444 1 . PHE 70 70 6444 1 . ASP 71 71 6444 1 . GLY 72 72 6444 1 . LYS 73 73 6444 1 . GLY 74 74 6444 1 . GLY 75 75 6444 1 . ILE 76 76 6444 1 . LEU 77 77 6444 1 . ALA 78 78 6444 1 . HIS 79 79 6444 1 . ALA 80 80 6444 1 . PHE 81 81 6444 1 . GLY 82 82 6444 1 . PRO 83 83 6444 1 . GLY 84 84 6444 1 . SER 85 85 6444 1 . GLY 86 86 6444 1 . ILE 87 87 6444 1 . GLY 88 88 6444 1 . GLY 89 89 6444 1 . ASP 90 90 6444 1 . ALA 91 91 6444 1 . HIS 92 92 6444 1 . PHE 93 93 6444 1 . ASP 94 94 6444 1 . GLU 95 95 6444 1 . ASP 96 96 6444 1 . GLU 97 97 6444 1 . PHE 98 98 6444 1 . TRP 99 99 6444 1 . THR 100 100 6444 1 . THR 101 101 6444 1 . HIS 102 102 6444 1 . SER 103 103 6444 1 . GLY 104 104 6444 1 . GLY 105 105 6444 1 . THR 106 106 6444 1 . ASN 107 107 6444 1 . LEU 108 108 6444 1 . PHE 109 109 6444 1 . LEU 110 110 6444 1 . THR 111 111 6444 1 . ALA 112 112 6444 1 . VAL 113 113 6444 1 . HIS 114 114 6444 1 . GLU 115 115 6444 1 . ILE 116 116 6444 1 . GLY 117 117 6444 1 . HIS 118 118 6444 1 . SER 119 119 6444 1 . LEU 120 120 6444 1 . GLY 121 121 6444 1 . LEU 122 122 6444 1 . GLY 123 123 6444 1 . HIS 124 124 6444 1 . SER 125 125 6444 1 . SER 126 126 6444 1 . ASP 127 127 6444 1 . PRO 128 128 6444 1 . LYS 129 129 6444 1 . ALA 130 130 6444 1 . VAL 131 131 6444 1 . MET 132 132 6444 1 . PHE 133 133 6444 1 . PRO 134 134 6444 1 . THR 135 135 6444 1 . TYR 136 136 6444 1 . LYS 137 137 6444 1 . TYR 138 138 6444 1 . VAL 139 139 6444 1 . ASP 140 140 6444 1 . ILE 141 141 6444 1 . ASN 142 142 6444 1 . THR 143 143 6444 1 . PHE 144 144 6444 1 . ARG 145 145 6444 1 . LEU 146 146 6444 1 . SER 147 147 6444 1 . ALA 148 148 6444 1 . ASP 149 149 6444 1 . ASP 150 150 6444 1 . ILE 151 151 6444 1 . ARG 152 152 6444 1 . GLY 153 153 6444 1 . ILE 154 154 6444 1 . GLN 155 155 6444 1 . SER 156 156 6444 1 . LEU 157 157 6444 1 . TYR 158 158 6444 1 . GLY 159 159 6444 1 stop_ save_ save_NGH _Entity.Sf_category entity _Entity.Sf_framecode NGH _Entity.Entry_ID 6444 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NGH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NGH _Entity.Nonpolymer_comp_label $chem_comp_NGH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NGH . 6444 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6444 _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 $MMP12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6444 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 6444 _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 $MMP12 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6444 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NGH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NGH _Chem_comp.Entry_ID 6444 _Chem_comp.ID NGH _Chem_comp.Provenance . _Chem_comp.Name 'N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NGH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-08-06 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NGH _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H20 N2 O5 S' _Chem_comp.Formula_weight 316.373 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:12:54 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C SMILES ACDLabs 10.04 6444 NGH COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO SMILES_CANONICAL CACTVS 3.341 6444 NGH COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO SMILES CACTVS 3.341 6444 NGH CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6444 NGH CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC SMILES 'OpenEye OEToolkits' 1.5.0 6444 NGH InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16) InChI InChI 1.03 6444 NGH JIRXORZYIXSWOB-UHFFFAOYSA-N InChIKey InChI 1.03 6444 NGH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(2-methylpropyl)glycinamide 'SYSTEMATIC NAME' ACDLabs 10.04 6444 NGH N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6444 NGH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . yes no . . . . 35.555 . -20.602 . 15.922 . 0.465 1.102 1.744 1 . 6444 NGH C2 . C2 . . C . . N 0 . . . . yes no . . . . 35.850 . -21.585 . 15.059 . 0.650 0.679 3.046 2 . 6444 NGH C3 . C3 . . C . . N 0 . . . . yes no . . . . 36.853 . -22.398 . 15.262 . -0.267 -0.180 3.632 3 . 6444 NGH C4 . C4 . . C . . N 0 . . . . yes no . . . . 37.811 . -22.202 . 16.261 . -1.366 -0.617 2.906 4 . 6444 NGH C5 . C5 . . C . . N 0 . . . . yes no . . . . 37.513 . -21.184 . 17.156 . -1.550 -0.186 1.607 5 . 6444 NGH C6 . C6 . . C . . N 0 . . . . yes no . . . . 36.426 . -20.423 . 16.989 . -0.633 0.670 1.025 6 . 6444 NGH O1 . O1 . . O . . N 0 . . . . no no . . . . 36.921 . -23.566 . 14.538 . -0.087 -0.599 4.912 7 . 6444 NGH C7 . C7 . . C . . N 0 . . . . no no . . . . 37.343 . -24.751 . 13.851 . -1.182 -1.462 5.223 8 . 6444 NGH S1 . S1 . . S . . N 0 . . . . no no . . . . 36.098 . -18.991 . 18.051 . -0.867 1.212 -0.634 9 . 6444 NGH O2 . O2 . . O . . N 0 . . . . no no . . . . 36.845 . -19.170 . 19.243 . -2.255 1.064 -0.897 10 . 6444 NGH O3 . O3 . . O . . N 0 . . . . no no . . . . 34.703 . -18.923 . 18.234 . -0.132 2.423 -0.752 11 . 6444 NGH N . N . . N . . R 0 . . . . no no . . . . 36.565 . -17.198 . 17.445 . -0.103 0.125 -1.622 12 . 6444 NGH C9 . C9 . . C . . N 0 . . . . no no . . . . 35.348 . -16.443 . 16.840 . -0.789 -1.105 -2.026 13 . 6444 NGH C10 . C10 . . C . . N 0 . . . . no no . . . . 37.835 . -16.695 . 16.585 . 1.257 0.392 -2.093 14 . 6444 NGH C11 . C11 . . C . . N 0 . . . . no no . . . . 38.752 . -17.462 . 15.574 . 2.249 -0.181 -1.114 15 . 6444 NGH N1 . N1 . . N . . N 0 . . . . no no . . . . 39.691 . -18.035 . 16.432 . 3.571 -0.055 -1.342 16 . 6444 NGH O4 . O4 . . O . . N 0 . . . . no no . . . . 40.711 . -18.724 . 15.839 . 4.503 -0.595 -0.423 17 . 6444 NGH O5 . O5 . . O . . N 0 . . . . no no . . . . 38.338 . -17.806 . 14.337 . 1.857 -0.758 -0.122 18 . 6444 NGH C12 . C12 . . C . . N 0 . . . . no no . . . . 34.859 . -15.111 . 17.546 . -1.127 -1.035 -3.517 19 . 6444 NGH C13 . C13 . . C . . N 0 . . . . no no . . . . 33.396 . -15.294 . 18.084 . -1.718 -2.371 -3.969 20 . 6444 NGH C14 . C14 . . C . . N 0 . . . . no no . . . . 34.845 . -13.890 . 16.612 . -2.145 0.081 -3.757 21 . 6444 NGH H1 . H1 . . H . . N 0 . . . . no no . . . . 34.656 . -19.982 . 15.765 . 1.178 1.772 1.288 22 . 6444 NGH H2 . H2 . . H . . N 0 . . . . no no . . . . 35.245 . -21.730 . 14.148 . 1.508 1.017 3.608 23 . 6444 NGH H4 . H4 . . H . . N 0 . . . . no no . . . . 38.732 . -22.805 . 16.337 . -2.081 -1.287 3.360 24 . 6444 NGH H5 . H5 . . H . . N 0 . . . . no no . . . . 38.159 . -20.974 . 18.025 . -2.408 -0.522 1.043 25 . 6444 NGH H71 . H71 . . H . . N 0 . . . . no no . . . . 37.873 . -25.173 . 14.736 . -1.081 -1.824 6.246 26 . 6444 NGH H72 . H72 . . H . . N 0 . . . . no no . . . . 37.398 . -25.697 . 13.264 . -2.118 -0.912 5.123 27 . 6444 NGH H73 . H73 . . H . . N 0 . . . . no no . . . . 38.079 . -24.214 . 13.208 . -1.184 -2.308 4.536 28 . 6444 NGH H91 . H91 . . H . . N 0 . . . . no no . . . . 34.488 . -17.148 . 16.760 . -0.140 -1.960 -1.840 29 . 6444 NGH H92 . H92 . . H . . N 0 . . . . no no . . . . 35.552 . -16.230 . 15.765 . -1.708 -1.214 -1.450 30 . 6444 NGH H101 . H101 . . H . . N 0 . . . . no no . . . . 38.537 . -16.265 . 17.337 . 1.401 -0.068 -3.070 31 . 6444 NGH H102 . H102 . . H . . N 0 . . . . no no . . . . 37.464 . -15.809 . 16.018 . 1.408 1.469 -2.173 32 . 6444 NGH HN1 . HN1 . . H . . N 0 . . . . no no . . . . 39.634 . -17.954 . 17.447 . 3.885 0.406 -2.136 33 . 6444 NGH HO4 . HO4 . . H . . N 0 . . . . no no . . . . 41.350 . -19.114 . 16.423 . 5.384 -0.397 -0.769 34 . 6444 NGH H12 . H12 . . H . . N 0 . . . . no no . . . . 35.590 . -14.923 . 18.367 . -0.220 -0.828 -4.085 35 . 6444 NGH H131 . H131 . . H . . N 0 . . . . no no . . . . 33.305 . -16.180 . 18.755 . -1.959 -2.321 -5.031 36 . 6444 NGH H132 . H132 . . H . . N 0 . . . . no no . . . . 33.052 . -14.357 . 18.581 . -0.993 -3.166 -3.798 37 . 6444 NGH H133 . H133 . . H . . N 0 . . . . no no . . . . 32.694 . -15.624 . 17.283 . -2.625 -2.578 -3.400 38 . 6444 NGH H141 . H141 . . H . . N 0 . . . . no no . . . . 34.239 . -14.098 . 15.700 . -3.057 -0.132 -3.199 39 . 6444 NGH H142 . H142 . . H . . N 0 . . . . no no . . . . 34.501 . -12.953 . 17.109 . -1.728 1.031 -3.423 40 . 6444 NGH H143 . H143 . . H . . N 0 . . . . no no . . . . 35.845 . -13.742 . 16.141 . -2.376 0.139 -4.821 41 . 6444 NGH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 6444 NGH 2 . SING C1 C6 yes N 2 . 6444 NGH 3 . SING C1 H1 no N 3 . 6444 NGH 4 . SING C2 C3 yes N 4 . 6444 NGH 5 . SING C2 H2 no N 5 . 6444 NGH 6 . DOUB C3 C4 yes N 6 . 6444 NGH 7 . SING C3 O1 no N 7 . 6444 NGH 8 . SING C4 C5 yes N 8 . 6444 NGH 9 . SING C4 H4 no N 9 . 6444 NGH 10 . DOUB C5 C6 yes N 10 . 6444 NGH 11 . SING C5 H5 no N 11 . 6444 NGH 12 . SING C6 S1 no N 12 . 6444 NGH 13 . SING O1 C7 no N 13 . 6444 NGH 14 . SING C7 H71 no N 14 . 6444 NGH 15 . SING C7 H72 no N 15 . 6444 NGH 16 . SING C7 H73 no N 16 . 6444 NGH 17 . DOUB S1 O2 no N 17 . 6444 NGH 18 . DOUB S1 O3 no N 18 . 6444 NGH 19 . SING S1 N no N 19 . 6444 NGH 20 . SING N C9 no N 20 . 6444 NGH 21 . SING N C10 no N 21 . 6444 NGH 22 . SING C9 C12 no N 22 . 6444 NGH 23 . SING C9 H91 no N 23 . 6444 NGH 24 . SING C9 H92 no N 24 . 6444 NGH 25 . SING C10 C11 no N 25 . 6444 NGH 26 . SING C10 H101 no N 26 . 6444 NGH 27 . SING C10 H102 no N 27 . 6444 NGH 28 . SING C11 N1 no N 28 . 6444 NGH 29 . DOUB C11 O5 no N 29 . 6444 NGH 30 . SING N1 O4 no N 30 . 6444 NGH 31 . SING N1 HN1 no N 31 . 6444 NGH 32 . SING O4 HO4 no N 32 . 6444 NGH 33 . SING C12 C13 no N 33 . 6444 NGH 34 . SING C12 C14 no N 34 . 6444 NGH 35 . SING C12 H12 no N 35 . 6444 NGH 36 . SING C13 H131 no N 36 . 6444 NGH 37 . SING C13 H132 no N 37 . 6444 NGH 38 . SING C13 H133 no N 38 . 6444 NGH 39 . SING C14 H141 no N 39 . 6444 NGH 40 . SING C14 H142 no N 40 . 6444 NGH 41 . SING C14 H143 no N 41 . 6444 NGH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6444 _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 'matrix metalloelastase' '[U-13C; U-15N]' . . 1 $MMP12 . . 0.9 . . mM . . . . 6444 1 2 'N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid' . . . 2 $NGH . . 0.9 . . mM . . . . 6444 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6444 _Sample.ID 2 _Sample.Type bicelle _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 'matrix metalloelastase' '[U-13C; U-15N]' . . 1 $MMP12 . . 0.9 . . mM . . . . 6444 2 2 'N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid' . . . 2 $NGH . . 0.9 . . mM . . . . 6444 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6444 _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 7.20 0.02 pH 6444 1 temperature 298.0 0.1 K 6444 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900MHz_spectrometer _NMR_spectrometer.Entry_ID 6444 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Isotope Filtered 2D NOESY' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 6444 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details ; 3D 15N-separated NOESY 3D 13C-separated NOESY ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_700MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700MHz_spectrometer _NMR_spectrometer.Entry_ID 6444 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Mobility measurements' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6444 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'other 3D NMR experiments' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6444 _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 900MHz_spectrometer Bruker AVANCE . 900 'Isotope Filtered 2D NOESY' . . 6444 1 2 800MHz_spectrometer Bruker AVANCE . 800 ; 3D 15N-separated NOESY 3D 13C-separated NOESY ; . . 6444 1 3 700MHz_spectrometer Bruker AVANCE . 700 'Mobility measurements' . . 6444 1 4 500MHz_spectrometer Bruker DRX . 500 'other 3D NMR experiments' . . 6444 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 6444 _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 '3D 13N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6444 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6444 1 3 'one bond 1H-15N IPAP HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6444 1 stop_ save_ save_3D_13N-separated_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_13N-separated_NOESY _NMR_spec_expt.Entry_ID 6444 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13N-separated 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_2D_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_NOESY _NMR_spec_expt.Entry_ID 6444 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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_one_bond_1H-15N_IPAP_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode one_bond_1H-15N_IPAP_HSQC _NMR_spec_expt.Entry_ID 6444 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'one bond 1H-15N IPAP HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6444 _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 . . . 1 $citation_1 . . 1 $citation_1 6444 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 6444 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 6444 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6444 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6444 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 4 4 VAL HG11 H 1 0.389 0.004 . . . . . . . . . . 6444 1 2 . 1 1 4 4 VAL HG12 H 1 0.389 0.004 . . . . . . . . . . 6444 1 3 . 1 1 4 4 VAL HG13 H 1 0.389 0.004 . . . . . . . . . . 6444 1 4 . 1 1 5 5 TRP HB2 H 1 1.880 0.000 . . . . . . . . . . 6444 1 5 . 1 1 5 5 TRP NE1 N 15 125.618 0.000 . . . . . . . . . . 6444 1 6 . 1 1 5 5 TRP HD1 H 1 7.281 0.000 . . . . . . . . . . 6444 1 7 . 1 1 5 5 TRP HE1 H 1 9.319 0.016 . . . . . . . . . . 6444 1 8 . 1 1 6 6 ARG N N 15 115.936 0.000 . . . . . . . . . . 6444 1 9 . 1 1 6 6 ARG H H 1 7.495 0.001 . . . . . . . . . . 6444 1 10 . 1 1 6 6 ARG HA H 1 4.474 0.000 . . . . . . . . . . 6444 1 11 . 1 1 6 6 ARG HB2 H 1 1.804 0.000 . . . . . . . . . . 6444 1 12 . 1 1 6 6 ARG HG2 H 1 1.304 0.000 . . . . . . . . . . 6444 1 13 . 1 1 6 6 ARG HD2 H 1 3.335 0.000 . . . . . . . . . . 6444 1 14 . 1 1 7 7 LYS CB C 13 27.979 0.000 . . . . . . . . . . 6444 1 15 . 1 1 7 7 LYS HB2 H 1 2.028 0.000 . . . . . . . . . . 6444 1 16 . 1 1 7 7 LYS HB3 H 1 1.507 0.000 . . . . . . . . . . 6444 1 17 . 1 1 7 7 LYS HG2 H 1 1.327 0.000 . . . . . . . . . . 6444 1 18 . 1 1 7 7 LYS HG3 H 1 1.141 0.000 . . . . . . . . . . 6444 1 19 . 1 1 8 8 HIS H H 1 6.873 0.004 . . . . . . . . . . 6444 1 20 . 1 1 8 8 HIS HA H 1 4.083 0.001 . . . . . . . . . . 6444 1 21 . 1 1 8 8 HIS CB C 13 28.600 0.000 . . . . . . . . . . 6444 1 22 . 1 1 8 8 HIS HB2 H 1 3.248 0.000 . . . . . . . . . . 6444 1 23 . 1 1 8 8 HIS HB3 H 1 2.774 0.000 . . . . . . . . . . 6444 1 24 . 1 1 9 9 TYR N N 15 120.285 0.000 . . . . . . . . . . 6444 1 25 . 1 1 9 9 TYR H H 1 6.928 0.001 . . . . . . . . . . 6444 1 26 . 1 1 9 9 TYR CA C 13 53.928 0.000 . . . . . . . . . . 6444 1 27 . 1 1 9 9 TYR HA H 1 4.732 0.002 . . . . . . . . . . 6444 1 28 . 1 1 9 9 TYR CB C 13 35.520 0.000 . . . . . . . . . . 6444 1 29 . 1 1 9 9 TYR HB2 H 1 2.799 0.002 . . . . . . . . . . 6444 1 30 . 1 1 9 9 TYR HB3 H 1 2.673 0.000 . . . . . . . . . . 6444 1 31 . 1 1 10 10 ILE N N 15 128.569 0.000 . . . . . . . . . . 6444 1 32 . 1 1 10 10 ILE H H 1 8.257 0.000 . . . . . . . . . . 6444 1 33 . 1 1 10 10 ILE CA C 13 56.170 0.000 . . . . . . . . . . 6444 1 34 . 1 1 10 10 ILE HA H 1 4.085 0.005 . . . . . . . . . . 6444 1 35 . 1 1 10 10 ILE CB C 13 37.483 0.000 . . . . . . . . . . 6444 1 36 . 1 1 10 10 ILE HB H 1 1.306 0.002 . . . . . . . . . . 6444 1 37 . 1 1 10 10 ILE HG21 H 1 0.317 0.010 . . . . . . . . . . 6444 1 38 . 1 1 10 10 ILE HG22 H 1 0.317 0.010 . . . . . . . . . . 6444 1 39 . 1 1 10 10 ILE HG23 H 1 0.317 0.010 . . . . . . . . . . 6444 1 40 . 1 1 10 10 ILE CG2 C 13 14.377 0.000 . . . . . . . . . . 6444 1 41 . 1 1 10 10 ILE CG1 C 13 25.130 0.000 . . . . . . . . . . 6444 1 42 . 1 1 10 10 ILE HG12 H 1 0.693 0.002 . . . . . . . . . . 6444 1 43 . 1 1 10 10 ILE HG13 H 1 0.197 0.000 . . . . . . . . . . 6444 1 44 . 1 1 10 10 ILE HD11 H 1 0.067 0.012 . . . . . . . . . . 6444 1 45 . 1 1 10 10 ILE HD12 H 1 0.067 0.012 . . . . . . . . . . 6444 1 46 . 1 1 10 10 ILE HD13 H 1 0.067 0.012 . . . . . . . . . . 6444 1 47 . 1 1 10 10 ILE CD1 C 13 10.181 0.000 . . . . . . . . . . 6444 1 48 . 1 1 11 11 THR N N 15 117.360 0.000 . . . . . . . . . . 6444 1 49 . 1 1 11 11 THR H H 1 9.182 0.001 . . . . . . . . . . 6444 1 50 . 1 1 11 11 THR CA C 13 55.860 0.000 . . . . . . . . . . 6444 1 51 . 1 1 11 11 THR HA H 1 5.296 0.002 . . . . . . . . . . 6444 1 52 . 1 1 11 11 THR CB C 13 69.840 0.000 . . . . . . . . . . 6444 1 53 . 1 1 11 11 THR HB H 1 4.048 0.020 . . . . . . . . . . 6444 1 54 . 1 1 11 11 THR HG21 H 1 1.025 0.000 . . . . . . . . . . 6444 1 55 . 1 1 11 11 THR HG22 H 1 1.025 0.000 . . . . . . . . . . 6444 1 56 . 1 1 11 11 THR HG23 H 1 1.025 0.000 . . . . . . . . . . 6444 1 57 . 1 1 11 11 THR CG2 C 13 19.421 0.012 . . . . . . . . . . 6444 1 58 . 1 1 12 12 TYR N N 15 117.420 0.000 . . . . . . . . . . 6444 1 59 . 1 1 12 12 TYR H H 1 8.586 0.001 . . . . . . . . . . 6444 1 60 . 1 1 12 12 TYR CA C 13 52.340 0.000 . . . . . . . . . . 6444 1 61 . 1 1 12 12 TYR HA H 1 5.780 0.006 . . . . . . . . . . 6444 1 62 . 1 1 12 12 TYR CB C 13 40.530 0.000 . . . . . . . . . . 6444 1 63 . 1 1 12 12 TYR HB2 H 1 2.893 0.000 . . . . . . . . . . 6444 1 64 . 1 1 12 12 TYR HB3 H 1 2.293 0.003 . . . . . . . . . . 6444 1 65 . 1 1 12 12 TYR HD1 H 1 6.371 0.000 . . . . . . . . . . 6444 1 66 . 1 1 12 12 TYR HD2 H 1 6.371 0.000 . . . . . . . . . . 6444 1 67 . 1 1 12 12 TYR HE1 H 1 6.035 0.000 . . . . . . . . . . 6444 1 68 . 1 1 12 12 TYR HE2 H 1 6.035 0.000 . . . . . . . . . . 6444 1 69 . 1 1 12 12 TYR HH H 1 6.614 0.000 . . . . . . . . . . 6444 1 70 . 1 1 13 13 ARG N N 15 119.170 0.000 . . . . . . . . . . 6444 1 71 . 1 1 13 13 ARG H H 1 8.350 0.010 . . . . . . . . . . 6444 1 72 . 1 1 13 13 ARG CA C 13 51.700 0.000 . . . . . . . . . . 6444 1 73 . 1 1 13 13 ARG HA H 1 4.608 0.007 . . . . . . . . . . 6444 1 74 . 1 1 13 13 ARG CB C 13 32.677 0.000 . . . . . . . . . . 6444 1 75 . 1 1 13 13 ARG HB2 H 1 1.525 0.000 . . . . . . . . . . 6444 1 76 . 1 1 13 13 ARG CG C 13 26.246 0.000 . . . . . . . . . . 6444 1 77 . 1 1 13 13 ARG HG2 H 1 1.474 0.020 . . . . . . . . . . 6444 1 78 . 1 1 13 13 ARG CD C 13 39.608 0.000 . . . . . . . . . . 6444 1 79 . 1 1 13 13 ARG HD2 H 1 2.904 0.008 . . . . . . . . . . 6444 1 80 . 1 1 14 14 ILE N N 15 127.250 0.000 . . . . . . . . . . 6444 1 81 . 1 1 14 14 ILE H H 1 9.118 0.002 . . . . . . . . . . 6444 1 82 . 1 1 14 14 ILE CA C 13 58.700 0.000 . . . . . . . . . . 6444 1 83 . 1 1 14 14 ILE HA H 1 4.242 0.009 . . . . . . . . . . 6444 1 84 . 1 1 14 14 ILE CB C 13 33.962 0.000 . . . . . . . . . . 6444 1 85 . 1 1 14 14 ILE HB H 1 1.696 0.004 . . . . . . . . . . 6444 1 86 . 1 1 14 14 ILE HG21 H 1 0.032 0.003 . . . . . . . . . . 6444 1 87 . 1 1 14 14 ILE HG22 H 1 0.032 0.003 . . . . . . . . . . 6444 1 88 . 1 1 14 14 ILE HG23 H 1 0.032 0.003 . . . . . . . . . . 6444 1 89 . 1 1 14 14 ILE CG2 C 13 14.174 0.000 . . . . . . . . . . 6444 1 90 . 1 1 14 14 ILE CG1 C 13 25.024 0.000 . . . . . . . . . . 6444 1 91 . 1 1 14 14 ILE HG12 H 1 1.680 0.011 . . . . . . . . . . 6444 1 92 . 1 1 14 14 ILE HG13 H 1 0.830 0.015 . . . . . . . . . . 6444 1 93 . 1 1 14 14 ILE HD11 H 1 0.927 0.001 . . . . . . . . . . 6444 1 94 . 1 1 14 14 ILE HD12 H 1 0.927 0.001 . . . . . . . . . . 6444 1 95 . 1 1 14 14 ILE HD13 H 1 0.927 0.001 . . . . . . . . . . 6444 1 96 . 1 1 14 14 ILE CD1 C 13 10.669 0.000 . . . . . . . . . . 6444 1 97 . 1 1 15 15 ASN N N 15 128.680 0.000 . . . . . . . . . . 6444 1 98 . 1 1 15 15 ASN H H 1 9.641 0.013 . . . . . . . . . . 6444 1 99 . 1 1 15 15 ASN CA C 13 53.665 0.000 . . . . . . . . . . 6444 1 100 . 1 1 15 15 ASN HA H 1 4.262 0.001 . . . . . . . . . . 6444 1 101 . 1 1 15 15 ASN CB C 13 39.004 0.000 . . . . . . . . . . 6444 1 102 . 1 1 15 15 ASN HB2 H 1 3.032 0.001 . . . . . . . . . . 6444 1 103 . 1 1 15 15 ASN HB3 H 1 2.484 0.038 . . . . . . . . . . 6444 1 104 . 1 1 15 15 ASN ND2 N 15 112.166 0.000 . . . . . . . . . . 6444 1 105 . 1 1 15 15 ASN HD21 H 1 7.412 0.001 . . . . . . . . . . 6444 1 106 . 1 1 15 15 ASN HD22 H 1 6.795 0.001 . . . . . . . . . . 6444 1 107 . 1 1 16 16 ASN N N 15 113.165 0.000 . . . . . . . . . . 6444 1 108 . 1 1 16 16 ASN H H 1 7.758 0.008 . . . . . . . . . . 6444 1 109 . 1 1 16 16 ASN HA H 1 4.632 0.007 . . . . . . . . . . 6444 1 110 . 1 1 16 16 ASN CB C 13 36.115 0.000 . . . . . . . . . . 6444 1 111 . 1 1 16 16 ASN HB2 H 1 2.980 0.000 . . . . . . . . . . 6444 1 112 . 1 1 16 16 ASN HB3 H 1 2.889 0.002 . . . . . . . . . . 6444 1 113 . 1 1 16 16 ASN ND2 N 15 115.180 0.000 . . . . . . . . . . 6444 1 114 . 1 1 16 16 ASN HD21 H 1 6.998 0.001 . . . . . . . . . . 6444 1 115 . 1 1 16 16 ASN HD22 H 1 7.934 0.000 . . . . . . . . . . 6444 1 116 . 1 1 17 17 TYR N N 15 115.093 0.000 . . . . . . . . . . 6444 1 117 . 1 1 17 17 TYR H H 1 8.557 0.000 . . . . . . . . . . 6444 1 118 . 1 1 17 17 TYR CA C 13 56.022 0.000 . . . . . . . . . . 6444 1 119 . 1 1 17 17 TYR HA H 1 4.000 0.000 . . . . . . . . . . 6444 1 120 . 1 1 17 17 TYR CB C 13 38.006 0.029 . . . . . . . . . . 6444 1 121 . 1 1 17 17 TYR HB2 H 1 2.831 0.000 . . . . . . . . . . 6444 1 122 . 1 1 17 17 TYR HB3 H 1 2.502 0.009 . . . . . . . . . . 6444 1 123 . 1 1 17 17 TYR HD1 H 1 7.334 0.000 . . . . . . . . . . 6444 1 124 . 1 1 17 17 TYR HD2 H 1 7.334 0.000 . . . . . . . . . . 6444 1 125 . 1 1 17 17 TYR HE1 H 1 7.222 0.010 . . . . . . . . . . 6444 1 126 . 1 1 17 17 TYR HE2 H 1 6.838 0.010 . . . . . . . . . . 6444 1 127 . 1 1 18 18 THR N N 15 115.787 0.000 . . . . . . . . . . 6444 1 128 . 1 1 18 18 THR H H 1 8.070 0.001 . . . . . . . . . . 6444 1 129 . 1 1 18 18 THR HA H 1 4.855 0.000 . . . . . . . . . . 6444 1 130 . 1 1 18 18 THR HB H 1 3.101 0.000 . . . . . . . . . . 6444 1 131 . 1 1 18 18 THR HG21 H 1 2.623 0.002 . . . . . . . . . . 6444 1 132 . 1 1 18 18 THR HG22 H 1 2.623 0.002 . . . . . . . . . . 6444 1 133 . 1 1 18 18 THR HG23 H 1 2.623 0.002 . . . . . . . . . . 6444 1 134 . 1 1 19 19 PRO CD C 13 47.610 0.000 . . . . . . . . . . 6444 1 135 . 1 1 19 19 PRO HA H 1 4.022 0.000 . . . . . . . . . . 6444 1 136 . 1 1 19 19 PRO CB C 13 28.961 0.000 . . . . . . . . . . 6444 1 137 . 1 1 19 19 PRO HB2 H 1 2.163 0.004 . . . . . . . . . . 6444 1 138 . 1 1 19 19 PRO HB3 H 1 2.004 0.000 . . . . . . . . . . 6444 1 139 . 1 1 19 19 PRO HG2 H 1 1.860 0.000 . . . . . . . . . . 6444 1 140 . 1 1 19 19 PRO HD2 H 1 3.809 0.000 . . . . . . . . . . 6444 1 141 . 1 1 19 19 PRO HD3 H 1 3.404 0.000 . . . . . . . . . . 6444 1 142 . 1 1 20 20 ASP N N 15 121.932 0.000 . . . . . . . . . . 6444 1 143 . 1 1 20 20 ASP H H 1 8.792 0.003 . . . . . . . . . . 6444 1 144 . 1 1 20 20 ASP CA C 13 52.350 0.000 . . . . . . . . . . 6444 1 145 . 1 1 20 20 ASP HA H 1 4.651 0.000 . . . . . . . . . . 6444 1 146 . 1 1 20 20 ASP CB C 13 39.114 0.000 . . . . . . . . . . 6444 1 147 . 1 1 20 20 ASP HB2 H 1 2.668 0.011 . . . . . . . . . . 6444 1 148 . 1 1 20 20 ASP HB3 H 1 2.475 0.000 . . . . . . . . . . 6444 1 149 . 1 1 21 21 MET N N 15 113.370 0.000 . . . . . . . . . . 6444 1 150 . 1 1 21 21 MET H H 1 6.897 0.001 . . . . . . . . . . 6444 1 151 . 1 1 21 21 MET CA C 13 50.730 0.000 . . . . . . . . . . 6444 1 152 . 1 1 21 21 MET HA H 1 4.540 0.000 . . . . . . . . . . 6444 1 153 . 1 1 21 21 MET CB C 13 36.620 0.000 . . . . . . . . . . 6444 1 154 . 1 1 21 21 MET HB2 H 1 2.180 0.000 . . . . . . . . . . 6444 1 155 . 1 1 21 21 MET HB3 H 1 1.323 0.009 . . . . . . . . . . 6444 1 156 . 1 1 21 21 MET CG C 13 29.566 0.000 . . . . . . . . . . 6444 1 157 . 1 1 21 21 MET HG2 H 1 2.240 0.000 . . . . . . . . . . 6444 1 158 . 1 1 21 21 MET HE1 H 1 0.336 0.003 . . . . . . . . . . 6444 1 159 . 1 1 21 21 MET HE2 H 1 0.336 0.003 . . . . . . . . . . 6444 1 160 . 1 1 21 21 MET HE3 H 1 0.336 0.003 . . . . . . . . . . 6444 1 161 . 1 1 22 22 ASN N N 15 118.790 0.000 . . . . . . . . . . 6444 1 162 . 1 1 22 22 ASN H H 1 8.851 0.002 . . . . . . . . . . 6444 1 163 . 1 1 22 22 ASN CA C 13 50.664 0.000 . . . . . . . . . . 6444 1 164 . 1 1 22 22 ASN HA H 1 4.639 0.002 . . . . . . . . . . 6444 1 165 . 1 1 22 22 ASN CB C 13 35.644 0.000 . . . . . . . . . . 6444 1 166 . 1 1 22 22 ASN HB2 H 1 2.801 0.005 . . . . . . . . . . 6444 1 167 . 1 1 22 22 ASN HB3 H 1 2.772 0.008 . . . . . . . . . . 6444 1 168 . 1 1 22 22 ASN ND2 N 15 113.842 0.021 . . . . . . . . . . 6444 1 169 . 1 1 22 22 ASN HD21 H 1 7.601 0.001 . . . . . . . . . . 6444 1 170 . 1 1 22 22 ASN HD22 H 1 6.926 0.022 . . . . . . . . . . 6444 1 171 . 1 1 23 23 ARG N N 15 126.150 0.000 . . . . . . . . . . 6444 1 172 . 1 1 23 23 ARG H H 1 8.920 0.001 . . . . . . . . . . 6444 1 173 . 1 1 23 23 ARG CA C 13 57.690 0.000 . . . . . . . . . . 6444 1 174 . 1 1 23 23 ARG HA H 1 3.670 0.009 . . . . . . . . . . 6444 1 175 . 1 1 23 23 ARG CB C 13 27.275 0.000 . . . . . . . . . . 6444 1 176 . 1 1 23 23 ARG HB2 H 1 1.417 0.000 . . . . . . . . . . 6444 1 177 . 1 1 23 23 ARG HB3 H 1 1.310 0.007 . . . . . . . . . . 6444 1 178 . 1 1 23 23 ARG CG C 13 23.650 0.000 . . . . . . . . . . 6444 1 179 . 1 1 23 23 ARG HG2 H 1 0.964 0.000 . . . . . . . . . . 6444 1 180 . 1 1 23 23 ARG HG3 H 1 0.880 0.000 . . . . . . . . . . 6444 1 181 . 1 1 23 23 ARG CD C 13 40.630 0.000 . . . . . . . . . . 6444 1 182 . 1 1 23 23 ARG HD2 H 1 2.632 0.000 . . . . . . . . . . 6444 1 183 . 1 1 23 23 ARG HD3 H 1 2.545 0.000 . . . . . . . . . . 6444 1 184 . 1 1 24 24 GLU N N 15 116.211 0.000 . . . . . . . . . . 6444 1 185 . 1 1 24 24 GLU H H 1 9.076 0.013 . . . . . . . . . . 6444 1 186 . 1 1 24 24 GLU CA C 13 56.910 0.000 . . . . . . . . . . 6444 1 187 . 1 1 24 24 GLU HA H 1 4.061 0.008 . . . . . . . . . . 6444 1 188 . 1 1 24 24 GLU CB C 13 25.820 0.000 . . . . . . . . . . 6444 1 189 . 1 1 24 24 GLU HB2 H 1 1.918 0.011 . . . . . . . . . . 6444 1 190 . 1 1 24 24 GLU CG C 13 33.700 0.000 . . . . . . . . . . 6444 1 191 . 1 1 24 24 GLU HG2 H 1 2.255 0.002 . . . . . . . . . . 6444 1 192 . 1 1 25 25 ASP N N 15 119.890 0.000 . . . . . . . . . . 6444 1 193 . 1 1 25 25 ASP H H 1 7.428 0.003 . . . . . . . . . . 6444 1 194 . 1 1 25 25 ASP HA H 1 4.611 0.009 . . . . . . . . . . 6444 1 195 . 1 1 25 25 ASP CB C 13 37.991 0.034 . . . . . . . . . . 6444 1 196 . 1 1 25 25 ASP HB2 H 1 2.794 0.001 . . . . . . . . . . 6444 1 197 . 1 1 25 25 ASP HB3 H 1 2.593 0.002 . . . . . . . . . . 6444 1 198 . 1 1 26 26 VAL N N 15 124.054 0.000 . . . . . . . . . . 6444 1 199 . 1 1 26 26 VAL H H 1 7.728 0.003 . . . . . . . . . . 6444 1 200 . 1 1 26 26 VAL CA C 13 63.890 0.000 . . . . . . . . . . 6444 1 201 . 1 1 26 26 VAL HA H 1 3.386 0.006 . . . . . . . . . . 6444 1 202 . 1 1 26 26 VAL CB C 13 28.676 0.000 . . . . . . . . . . 6444 1 203 . 1 1 26 26 VAL HB H 1 2.592 0.017 . . . . . . . . . . 6444 1 204 . 1 1 26 26 VAL HG11 H 1 0.951 0.008 . . . . . . . . . . 6444 1 205 . 1 1 26 26 VAL HG12 H 1 0.951 0.008 . . . . . . . . . . 6444 1 206 . 1 1 26 26 VAL HG13 H 1 0.951 0.008 . . . . . . . . . . 6444 1 207 . 1 1 26 26 VAL HG21 H 1 0.857 0.000 . . . . . . . . . . 6444 1 208 . 1 1 26 26 VAL HG22 H 1 0.857 0.000 . . . . . . . . . . 6444 1 209 . 1 1 26 26 VAL HG23 H 1 0.857 0.000 . . . . . . . . . . 6444 1 210 . 1 1 26 26 VAL CG2 C 13 18.790 0.000 . . . . . . . . . . 6444 1 211 . 1 1 27 27 ASP N N 15 118.414 0.000 . . . . . . . . . . 6444 1 212 . 1 1 27 27 ASP H H 1 8.334 0.008 . . . . . . . . . . 6444 1 213 . 1 1 27 27 ASP CA C 13 55.290 0.000 . . . . . . . . . . 6444 1 214 . 1 1 27 27 ASP HA H 1 4.250 0.001 . . . . . . . . . . 6444 1 215 . 1 1 27 27 ASP CB C 13 37.685 0.000 . . . . . . . . . . 6444 1 216 . 1 1 27 27 ASP HB2 H 1 2.698 0.000 . . . . . . . . . . 6444 1 217 . 1 1 27 27 ASP HB3 H 1 2.628 0.007 . . . . . . . . . . 6444 1 218 . 1 1 28 28 TYR N N 15 119.740 0.000 . . . . . . . . . . 6444 1 219 . 1 1 28 28 TYR H H 1 8.117 0.000 . . . . . . . . . . 6444 1 220 . 1 1 28 28 TYR CA C 13 58.930 0.000 . . . . . . . . . . 6444 1 221 . 1 1 28 28 TYR HA H 1 4.161 0.003 . . . . . . . . . . 6444 1 222 . 1 1 28 28 TYR CB C 13 36.020 0.000 . . . . . . . . . . 6444 1 223 . 1 1 28 28 TYR HB2 H 1 3.203 0.001 . . . . . . . . . . 6444 1 224 . 1 1 28 28 TYR HB3 H 1 3.037 0.000 . . . . . . . . . . 6444 1 225 . 1 1 28 28 TYR HD1 H 1 7.121 0.009 . . . . . . . . . . 6444 1 226 . 1 1 28 28 TYR HD2 H 1 7.121 0.009 . . . . . . . . . . 6444 1 227 . 1 1 28 28 TYR HE1 H 1 6.674 0.008 . . . . . . . . . . 6444 1 228 . 1 1 28 28 TYR HE2 H 1 6.674 0.008 . . . . . . . . . . 6444 1 229 . 1 1 29 29 ALA N N 15 121.420 0.000 . . . . . . . . . . 6444 1 230 . 1 1 29 29 ALA H H 1 8.008 0.006 . . . . . . . . . . 6444 1 231 . 1 1 29 29 ALA CA C 13 52.828 0.000 . . . . . . . . . . 6444 1 232 . 1 1 29 29 ALA HA H 1 3.877 0.002 . . . . . . . . . . 6444 1 233 . 1 1 29 29 ALA HB1 H 1 1.466 0.001 . . . . . . . . . . 6444 1 234 . 1 1 29 29 ALA HB2 H 1 1.466 0.001 . . . . . . . . . . 6444 1 235 . 1 1 29 29 ALA HB3 H 1 1.466 0.001 . . . . . . . . . . 6444 1 236 . 1 1 29 29 ALA CB C 13 15.820 0.000 . . . . . . . . . . 6444 1 237 . 1 1 30 30 ILE N N 15 113.974 0.000 . . . . . . . . . . 6444 1 238 . 1 1 30 30 ILE H H 1 8.023 0.000 . . . . . . . . . . 6444 1 239 . 1 1 30 30 ILE CA C 13 59.320 0.000 . . . . . . . . . . 6444 1 240 . 1 1 30 30 ILE HA H 1 3.473 0.004 . . . . . . . . . . 6444 1 241 . 1 1 30 30 ILE CB C 13 33.040 0.000 . . . . . . . . . . 6444 1 242 . 1 1 30 30 ILE HB H 1 2.102 0.012 . . . . . . . . . . 6444 1 243 . 1 1 30 30 ILE HG21 H 1 0.721 0.001 . . . . . . . . . . 6444 1 244 . 1 1 30 30 ILE HG22 H 1 0.721 0.001 . . . . . . . . . . 6444 1 245 . 1 1 30 30 ILE HG23 H 1 0.721 0.001 . . . . . . . . . . 6444 1 246 . 1 1 30 30 ILE CG2 C 13 16.236 0.000 . . . . . . . . . . 6444 1 247 . 1 1 30 30 ILE HG12 H 1 1.569 0.018 . . . . . . . . . . 6444 1 248 . 1 1 30 30 ILE HG13 H 1 1.015 0.043 . . . . . . . . . . 6444 1 249 . 1 1 30 30 ILE HD11 H 1 0.234 0.000 . . . . . . . . . . 6444 1 250 . 1 1 30 30 ILE HD12 H 1 0.234 0.000 . . . . . . . . . . 6444 1 251 . 1 1 30 30 ILE HD13 H 1 0.234 0.000 . . . . . . . . . . 6444 1 252 . 1 1 30 30 ILE CD1 C 13 5.931 0.004 . . . . . . . . . . 6444 1 253 . 1 1 31 31 ARG N N 15 119.790 0.000 . . . . . . . . . . 6444 1 254 . 1 1 31 31 ARG H H 1 8.242 0.000 . . . . . . . . . . 6444 1 255 . 1 1 31 31 ARG CA C 13 57.097 0.000 . . . . . . . . . . 6444 1 256 . 1 1 31 31 ARG HA H 1 4.079 0.000 . . . . . . . . . . 6444 1 257 . 1 1 31 31 ARG CB C 13 27.304 0.015 . . . . . . . . . . 6444 1 258 . 1 1 31 31 ARG HB2 H 1 2.033 0.000 . . . . . . . . . . 6444 1 259 . 1 1 31 31 ARG HB3 H 1 1.957 0.000 . . . . . . . . . . 6444 1 260 . 1 1 31 31 ARG CG C 13 24.530 0.000 . . . . . . . . . . 6444 1 261 . 1 1 31 31 ARG HG2 H 1 1.718 0.015 . . . . . . . . . . 6444 1 262 . 1 1 31 31 ARG HG3 H 1 1.571 0.008 . . . . . . . . . . 6444 1 263 . 1 1 31 31 ARG CD C 13 41.293 0.000 . . . . . . . . . . 6444 1 264 . 1 1 31 31 ARG HD2 H 1 3.249 0.000 . . . . . . . . . . 6444 1 265 . 1 1 32 32 LYS N N 15 119.040 0.000 . . . . . . . . . . 6444 1 266 . 1 1 32 32 LYS H H 1 8.502 0.003 . . . . . . . . . . 6444 1 267 . 1 1 32 32 LYS CA C 13 55.620 0.000 . . . . . . . . . . 6444 1 268 . 1 1 32 32 LYS HA H 1 3.976 0.000 . . . . . . . . . . 6444 1 269 . 1 1 32 32 LYS CB C 13 28.370 0.000 . . . . . . . . . . 6444 1 270 . 1 1 32 32 LYS HB2 H 1 1.510 0.012 . . . . . . . . . . 6444 1 271 . 1 1 32 32 LYS CG C 13 21.470 0.000 . . . . . . . . . . 6444 1 272 . 1 1 32 32 LYS HG2 H 1 0.977 0.000 . . . . . . . . . . 6444 1 273 . 1 1 32 32 LYS HG3 H 1 0.863 0.000 . . . . . . . . . . 6444 1 274 . 1 1 32 32 LYS CD C 13 25.103 0.000 . . . . . . . . . . 6444 1 275 . 1 1 32 32 LYS HD2 H 1 1.228 0.010 . . . . . . . . . . 6444 1 276 . 1 1 32 32 LYS HD3 H 1 0.993 0.000 . . . . . . . . . . 6444 1 277 . 1 1 32 32 LYS CE C 13 39.094 0.025 . . . . . . . . . . 6444 1 278 . 1 1 32 32 LYS HE2 H 1 2.500 0.000 . . . . . . . . . . 6444 1 279 . 1 1 33 33 ALA N N 15 123.610 0.000 . . . . . . . . . . 6444 1 280 . 1 1 33 33 ALA H H 1 8.008 0.001 . . . . . . . . . . 6444 1 281 . 1 1 33 33 ALA CA C 13 52.810 0.000 . . . . . . . . . . 6444 1 282 . 1 1 33 33 ALA HA H 1 3.853 0.028 . . . . . . . . . . 6444 1 283 . 1 1 33 33 ALA HB1 H 1 1.052 0.005 . . . . . . . . . . 6444 1 284 . 1 1 33 33 ALA HB2 H 1 1.052 0.005 . . . . . . . . . . 6444 1 285 . 1 1 33 33 ALA HB3 H 1 1.052 0.005 . . . . . . . . . . 6444 1 286 . 1 1 33 33 ALA CB C 13 16.320 0.000 . . . . . . . . . . 6444 1 287 . 1 1 34 34 PHE N N 15 114.365 0.000 . . . . . . . . . . 6444 1 288 . 1 1 34 34 PHE H H 1 7.742 0.001 . . . . . . . . . . 6444 1 289 . 1 1 34 34 PHE CA C 13 60.950 0.000 . . . . . . . . . . 6444 1 290 . 1 1 34 34 PHE HA H 1 3.690 0.000 . . . . . . . . . . 6444 1 291 . 1 1 34 34 PHE CB C 13 35.990 0.000 . . . . . . . . . . 6444 1 292 . 1 1 34 34 PHE HB2 H 1 2.519 0.038 . . . . . . . . . . 6444 1 293 . 1 1 34 34 PHE HD1 H 1 5.543 0.010 . . . . . . . . . . 6444 1 294 . 1 1 34 34 PHE HD2 H 1 5.543 0.010 . . . . . . . . . . 6444 1 295 . 1 1 34 34 PHE HE1 H 1 5.794 0.007 . . . . . . . . . . 6444 1 296 . 1 1 34 34 PHE HE2 H 1 5.794 0.007 . . . . . . . . . . 6444 1 297 . 1 1 35 35 GLN N N 15 119.100 0.000 . . . . . . . . . . 6444 1 298 . 1 1 35 35 GLN H H 1 8.036 0.007 . . . . . . . . . . 6444 1 299 . 1 1 35 35 GLN CA C 13 55.790 0.000 . . . . . . . . . . 6444 1 300 . 1 1 35 35 GLN HA H 1 4.127 0.000 . . . . . . . . . . 6444 1 301 . 1 1 35 35 GLN CB C 13 25.750 0.000 . . . . . . . . . . 6444 1 302 . 1 1 35 35 GLN HB2 H 1 2.231 0.013 . . . . . . . . . . 6444 1 303 . 1 1 35 35 GLN CG C 13 31.490 0.000 . . . . . . . . . . 6444 1 304 . 1 1 35 35 GLN HG2 H 1 2.555 0.000 . . . . . . . . . . 6444 1 305 . 1 1 35 35 GLN HG3 H 1 2.400 0.009 . . . . . . . . . . 6444 1 306 . 1 1 35 35 GLN NE2 N 15 112.721 0.000 . . . . . . . . . . 6444 1 307 . 1 1 35 35 GLN HE21 H 1 7.563 0.001 . . . . . . . . . . 6444 1 308 . 1 1 35 35 GLN HE22 H 1 6.935 0.002 . . . . . . . . . . 6444 1 309 . 1 1 36 36 VAL N N 15 117.311 0.000 . . . . . . . . . . 6444 1 310 . 1 1 36 36 VAL H H 1 7.601 0.000 . . . . . . . . . . 6444 1 311 . 1 1 36 36 VAL CA C 13 63.420 0.000 . . . . . . . . . . 6444 1 312 . 1 1 36 36 VAL HA H 1 3.554 0.016 . . . . . . . . . . 6444 1 313 . 1 1 36 36 VAL CB C 13 28.470 0.000 . . . . . . . . . . 6444 1 314 . 1 1 36 36 VAL HB H 1 2.093 0.003 . . . . . . . . . . 6444 1 315 . 1 1 36 36 VAL HG11 H 1 1.093 0.005 . . . . . . . . . . 6444 1 316 . 1 1 36 36 VAL HG12 H 1 1.093 0.005 . . . . . . . . . . 6444 1 317 . 1 1 36 36 VAL HG13 H 1 1.093 0.005 . . . . . . . . . . 6444 1 318 . 1 1 36 36 VAL HG21 H 1 0.410 0.001 . . . . . . . . . . 6444 1 319 . 1 1 36 36 VAL HG22 H 1 0.410 0.001 . . . . . . . . . . 6444 1 320 . 1 1 36 36 VAL HG23 H 1 0.410 0.001 . . . . . . . . . . 6444 1 321 . 1 1 36 36 VAL CG1 C 13 20.327 0.000 . . . . . . . . . . 6444 1 322 . 1 1 36 36 VAL CG2 C 13 18.445 0.000 . . . . . . . . . . 6444 1 323 . 1 1 37 37 TRP N N 15 116.893 0.000 . . . . . . . . . . 6444 1 324 . 1 1 37 37 TRP H H 1 6.699 0.014 . . . . . . . . . . 6444 1 325 . 1 1 37 37 TRP HA H 1 4.701 0.000 . . . . . . . . . . 6444 1 326 . 1 1 37 37 TRP CB C 13 27.700 0.000 . . . . . . . . . . 6444 1 327 . 1 1 37 37 TRP HB2 H 1 3.041 0.001 . . . . . . . . . . 6444 1 328 . 1 1 37 37 TRP HB3 H 1 3.023 0.000 . . . . . . . . . . 6444 1 329 . 1 1 37 37 TRP NE1 N 15 128.172 0.031 . . . . . . . . . . 6444 1 330 . 1 1 37 37 TRP HD1 H 1 6.843 0.003 . . . . . . . . . . 6444 1 331 . 1 1 37 37 TRP HE1 H 1 9.993 0.015 . . . . . . . . . . 6444 1 332 . 1 1 37 37 TRP HZ3 H 1 6.669 0.000 . . . . . . . . . . 6444 1 333 . 1 1 37 37 TRP HZ2 H 1 7.282 0.000 . . . . . . . . . . 6444 1 334 . 1 1 38 38 SER N N 15 118.577 0.020 . . . . . . . . . . 6444 1 335 . 1 1 38 38 SER H H 1 9.029 0.024 . . . . . . . . . . 6444 1 336 . 1 1 38 38 SER CA C 13 58.720 0.000 . . . . . . . . . . 6444 1 337 . 1 1 38 38 SER HA H 1 4.222 0.008 . . . . . . . . . . 6444 1 338 . 1 1 38 38 SER CB C 13 60.822 0.068 . . . . . . . . . . 6444 1 339 . 1 1 38 38 SER HB2 H 1 4.268 0.002 . . . . . . . . . . 6444 1 340 . 1 1 38 38 SER HB3 H 1 4.126 0.000 . . . . . . . . . . 6444 1 341 . 1 1 39 39 ASN N N 15 115.328 0.000 . . . . . . . . . . 6444 1 342 . 1 1 39 39 ASN H H 1 7.913 0.008 . . . . . . . . . . 6444 1 343 . 1 1 39 39 ASN HA H 1 4.658 0.000 . . . . . . . . . . 6444 1 344 . 1 1 39 39 ASN HB2 H 1 2.922 0.005 . . . . . . . . . . 6444 1 345 . 1 1 39 39 ASN ND2 N 15 111.750 0.000 . . . . . . . . . . 6444 1 346 . 1 1 39 39 ASN HD21 H 1 7.555 0.001 . . . . . . . . . . 6444 1 347 . 1 1 39 39 ASN HD22 H 1 6.943 0.001 . . . . . . . . . . 6444 1 348 . 1 1 40 40 VAL N N 15 106.505 0.000 . . . . . . . . . . 6444 1 349 . 1 1 40 40 VAL H H 1 7.123 0.003 . . . . . . . . . . 6444 1 350 . 1 1 40 40 VAL CA C 13 57.640 0.000 . . . . . . . . . . 6444 1 351 . 1 1 40 40 VAL HA H 1 4.759 0.016 . . . . . . . . . . 6444 1 352 . 1 1 40 40 VAL CB C 13 29.992 0.000 . . . . . . . . . . 6444 1 353 . 1 1 40 40 VAL HB H 1 2.603 0.005 . . . . . . . . . . 6444 1 354 . 1 1 40 40 VAL HG11 H 1 0.852 0.000 . . . . . . . . . . 6444 1 355 . 1 1 40 40 VAL HG12 H 1 0.852 0.000 . . . . . . . . . . 6444 1 356 . 1 1 40 40 VAL HG13 H 1 0.852 0.000 . . . . . . . . . . 6444 1 357 . 1 1 40 40 VAL HG21 H 1 1.063 0.012 . . . . . . . . . . 6444 1 358 . 1 1 40 40 VAL HG22 H 1 1.063 0.012 . . . . . . . . . . 6444 1 359 . 1 1 40 40 VAL HG23 H 1 1.063 0.012 . . . . . . . . . . 6444 1 360 . 1 1 40 40 VAL CG1 C 13 18.830 0.000 . . . . . . . . . . 6444 1 361 . 1 1 40 40 VAL CG2 C 13 16.585 0.000 . . . . . . . . . . 6444 1 362 . 1 1 41 41 THR N N 15 110.380 0.000 . . . . . . . . . . 6444 1 363 . 1 1 41 41 THR H H 1 7.415 0.003 . . . . . . . . . . 6444 1 364 . 1 1 41 41 THR CA C 13 57.180 0.000 . . . . . . . . . . 6444 1 365 . 1 1 41 41 THR HA H 1 5.151 0.000 . . . . . . . . . . 6444 1 366 . 1 1 41 41 THR CB C 13 69.575 0.042 . . . . . . . . . . 6444 1 367 . 1 1 41 41 THR HB H 1 3.918 0.000 . . . . . . . . . . 6444 1 368 . 1 1 41 41 THR HG21 H 1 1.390 0.003 . . . . . . . . . . 6444 1 369 . 1 1 41 41 THR HG22 H 1 1.390 0.003 . . . . . . . . . . 6444 1 370 . 1 1 41 41 THR HG23 H 1 1.390 0.003 . . . . . . . . . . 6444 1 371 . 1 1 41 41 THR CG2 C 13 21.833 0.000 . . . . . . . . . . 6444 1 372 . 1 1 42 42 PRO HA H 1 4.227 0.001 . . . . . . . . . . 6444 1 373 . 1 1 42 42 PRO HD2 H 1 3.467 0.000 . . . . . . . . . . 6444 1 374 . 1 1 43 43 LEU N N 15 110.668 0.000 . . . . . . . . . . 6444 1 375 . 1 1 43 43 LEU H H 1 7.210 0.001 . . . . . . . . . . 6444 1 376 . 1 1 43 43 LEU HA H 1 4.388 0.000 . . . . . . . . . . 6444 1 377 . 1 1 43 43 LEU HB2 H 1 2.019 0.000 . . . . . . . . . . 6444 1 378 . 1 1 43 43 LEU HB3 H 1 1.628 0.000 . . . . . . . . . . 6444 1 379 . 1 1 43 43 LEU HG H 1 1.433 0.000 . . . . . . . . . . 6444 1 380 . 1 1 43 43 LEU HD11 H 1 0.694 0.002 . . . . . . . . . . 6444 1 381 . 1 1 43 43 LEU HD12 H 1 0.694 0.002 . . . . . . . . . . 6444 1 382 . 1 1 43 43 LEU HD13 H 1 0.694 0.002 . . . . . . . . . . 6444 1 383 . 1 1 43 43 LEU HD21 H 1 0.573 0.001 . . . . . . . . . . 6444 1 384 . 1 1 43 43 LEU HD22 H 1 0.573 0.001 . . . . . . . . . . 6444 1 385 . 1 1 43 43 LEU HD23 H 1 0.573 0.001 . . . . . . . . . . 6444 1 386 . 1 1 44 44 LYS N N 15 122.430 0.000 . . . . . . . . . . 6444 1 387 . 1 1 44 44 LYS H H 1 8.115 0.001 . . . . . . . . . . 6444 1 388 . 1 1 44 44 LYS CA C 13 52.448 0.000 . . . . . . . . . . 6444 1 389 . 1 1 44 44 LYS HA H 1 4.228 0.000 . . . . . . . . . . 6444 1 390 . 1 1 44 44 LYS CB C 13 32.325 0.000 . . . . . . . . . . 6444 1 391 . 1 1 44 44 LYS HB2 H 1 1.573 0.001 . . . . . . . . . . 6444 1 392 . 1 1 44 44 LYS HB3 H 1 1.320 0.001 . . . . . . . . . . 6444 1 393 . 1 1 44 44 LYS HG2 H 1 1.497 0.000 . . . . . . . . . . 6444 1 394 . 1 1 44 44 LYS HE2 H 1 2.056 0.000 . . . . . . . . . . 6444 1 395 . 1 1 45 45 PHE N N 15 119.483 0.017 . . . . . . . . . . 6444 1 396 . 1 1 45 45 PHE H H 1 8.183 0.001 . . . . . . . . . . 6444 1 397 . 1 1 45 45 PHE CA C 13 52.813 0.000 . . . . . . . . . . 6444 1 398 . 1 1 45 45 PHE HA H 1 5.636 0.002 . . . . . . . . . . 6444 1 399 . 1 1 45 45 PHE CB C 13 39.022 0.000 . . . . . . . . . . 6444 1 400 . 1 1 45 45 PHE HB2 H 1 2.452 0.008 . . . . . . . . . . 6444 1 401 . 1 1 45 45 PHE HB3 H 1 2.115 0.000 . . . . . . . . . . 6444 1 402 . 1 1 45 45 PHE HD1 H 1 6.839 0.003 . . . . . . . . . . 6444 1 403 . 1 1 45 45 PHE HD2 H 1 6.839 0.003 . . . . . . . . . . 6444 1 404 . 1 1 46 46 SER N N 15 116.710 0.000 . . . . . . . . . . 6444 1 405 . 1 1 46 46 SER H H 1 8.029 0.002 . . . . . . . . . . 6444 1 406 . 1 1 46 46 SER CA C 13 53.960 0.000 . . . . . . . . . . 6444 1 407 . 1 1 46 46 SER HA H 1 4.576 0.006 . . . . . . . . . . 6444 1 408 . 1 1 46 46 SER CB C 13 63.000 0.000 . . . . . . . . . . 6444 1 409 . 1 1 46 46 SER HB2 H 1 3.467 0.000 . . . . . . . . . . 6444 1 410 . 1 1 46 46 SER HB3 H 1 3.374 0.000 . . . . . . . . . . 6444 1 411 . 1 1 47 47 LYS N N 15 127.740 0.000 . . . . . . . . . . 6444 1 412 . 1 1 47 47 LYS H H 1 8.086 0.001 . . . . . . . . . . 6444 1 413 . 1 1 47 47 LYS CA C 13 52.455 0.000 . . . . . . . . . . 6444 1 414 . 1 1 47 47 LYS HA H 1 3.392 0.002 . . . . . . . . . . 6444 1 415 . 1 1 47 47 LYS CB C 13 30.663 0.000 . . . . . . . . . . 6444 1 416 . 1 1 47 47 LYS HB2 H 1 1.351 0.000 . . . . . . . . . . 6444 1 417 . 1 1 47 47 LYS HB3 H 1 1.027 0.006 . . . . . . . . . . 6444 1 418 . 1 1 47 47 LYS CG C 13 22.866 0.000 . . . . . . . . . . 6444 1 419 . 1 1 47 47 LYS HG2 H 1 0.681 0.009 . . . . . . . . . . 6444 1 420 . 1 1 47 47 LYS HD2 H 1 2.971 0.007 . . . . . . . . . . 6444 1 421 . 1 1 48 48 ILE N N 15 123.890 0.000 . . . . . . . . . . 6444 1 422 . 1 1 48 48 ILE H H 1 8.715 0.006 . . . . . . . . . . 6444 1 423 . 1 1 48 48 ILE CA C 13 56.160 0.000 . . . . . . . . . . 6444 1 424 . 1 1 48 48 ILE HA H 1 4.648 0.000 . . . . . . . . . . 6444 1 425 . 1 1 48 48 ILE CB C 13 38.090 0.000 . . . . . . . . . . 6444 1 426 . 1 1 48 48 ILE HB H 1 1.817 0.000 . . . . . . . . . . 6444 1 427 . 1 1 48 48 ILE HG21 H 1 0.702 0.006 . . . . . . . . . . 6444 1 428 . 1 1 48 48 ILE HG22 H 1 0.702 0.006 . . . . . . . . . . 6444 1 429 . 1 1 48 48 ILE HG23 H 1 0.702 0.006 . . . . . . . . . . 6444 1 430 . 1 1 48 48 ILE CG2 C 13 14.645 0.000 . . . . . . . . . . 6444 1 431 . 1 1 48 48 ILE CG1 C 13 23.340 0.000 . . . . . . . . . . 6444 1 432 . 1 1 48 48 ILE HG12 H 1 1.086 0.000 . . . . . . . . . . 6444 1 433 . 1 1 48 48 ILE HG13 H 1 0.837 0.001 . . . . . . . . . . 6444 1 434 . 1 1 48 48 ILE HD11 H 1 0.594 0.000 . . . . . . . . . . 6444 1 435 . 1 1 48 48 ILE HD12 H 1 0.594 0.000 . . . . . . . . . . 6444 1 436 . 1 1 48 48 ILE HD13 H 1 0.594 0.000 . . . . . . . . . . 6444 1 437 . 1 1 48 48 ILE CD1 C 13 10.130 0.000 . . . . . . . . . . 6444 1 438 . 1 1 49 49 ASN N N 15 119.470 0.000 . . . . . . . . . . 6444 1 439 . 1 1 49 49 ASN H H 1 8.767 0.001 . . . . . . . . . . 6444 1 440 . 1 1 49 49 ASN HA H 1 4.720 0.000 . . . . . . . . . . 6444 1 441 . 1 1 49 49 ASN HB2 H 1 2.780 0.000 . . . . . . . . . . 6444 1 442 . 1 1 49 49 ASN ND2 N 15 110.096 0.000 . . . . . . . . . . 6444 1 443 . 1 1 49 49 ASN HD21 H 1 7.852 0.001 . . . . . . . . . . 6444 1 444 . 1 1 49 49 ASN HD22 H 1 6.644 0.001 . . . . . . . . . . 6444 1 445 . 1 1 50 50 THR N N 15 111.755 0.000 . . . . . . . . . . 6444 1 446 . 1 1 50 50 THR H H 1 7.434 0.000 . . . . . . . . . . 6444 1 447 . 1 1 50 50 THR CA C 13 57.610 0.000 . . . . . . . . . . 6444 1 448 . 1 1 50 50 THR HA H 1 4.378 0.000 . . . . . . . . . . 6444 1 449 . 1 1 50 50 THR CB C 13 68.200 0.000 . . . . . . . . . . 6444 1 450 . 1 1 50 50 THR HB H 1 4.039 0.003 . . . . . . . . . . 6444 1 451 . 1 1 50 50 THR HG21 H 1 1.065 0.000 . . . . . . . . . . 6444 1 452 . 1 1 50 50 THR HG22 H 1 1.065 0.000 . . . . . . . . . . 6444 1 453 . 1 1 50 50 THR HG23 H 1 1.065 0.000 . . . . . . . . . . 6444 1 454 . 1 1 50 50 THR CG2 C 13 18.839 0.000 . . . . . . . . . . 6444 1 455 . 1 1 51 51 GLY N N 15 109.977 0.000 . . . . . . . . . . 6444 1 456 . 1 1 51 51 GLY H H 1 8.278 0.000 . . . . . . . . . . 6444 1 457 . 1 1 51 51 GLY CA C 13 41.470 0.000 . . . . . . . . . . 6444 1 458 . 1 1 51 51 GLY HA2 H 1 4.260 0.000 . . . . . . . . . . 6444 1 459 . 1 1 51 51 GLY HA3 H 1 3.459 0.000 . . . . . . . . . . 6444 1 460 . 1 1 52 52 MET N N 15 119.050 0.000 . . . . . . . . . . 6444 1 461 . 1 1 52 52 MET H H 1 8.180 0.001 . . . . . . . . . . 6444 1 462 . 1 1 52 52 MET CA C 13 52.479 0.000 . . . . . . . . . . 6444 1 463 . 1 1 52 52 MET HA H 1 4.201 0.000 . . . . . . . . . . 6444 1 464 . 1 1 52 52 MET HB2 H 1 1.901 0.004 . . . . . . . . . . 6444 1 465 . 1 1 52 52 MET HG2 H 1 2.457 0.004 . . . . . . . . . . 6444 1 466 . 1 1 53 53 ALA N N 15 127.160 0.000 . . . . . . . . . . 6444 1 467 . 1 1 53 53 ALA H H 1 7.922 0.000 . . . . . . . . . . 6444 1 468 . 1 1 53 53 ALA CA C 13 46.850 0.000 . . . . . . . . . . 6444 1 469 . 1 1 53 53 ALA HA H 1 4.398 0.000 . . . . . . . . . . 6444 1 470 . 1 1 53 53 ALA HB1 H 1 0.898 0.006 . . . . . . . . . . 6444 1 471 . 1 1 53 53 ALA HB2 H 1 0.898 0.006 . . . . . . . . . . 6444 1 472 . 1 1 53 53 ALA HB3 H 1 0.898 0.006 . . . . . . . . . . 6444 1 473 . 1 1 53 53 ALA CB C 13 19.744 0.000 . . . . . . . . . . 6444 1 474 . 1 1 54 54 ASP N N 15 121.487 0.000 . . . . . . . . . . 6444 1 475 . 1 1 54 54 ASP H H 1 7.994 0.001 . . . . . . . . . . 6444 1 476 . 1 1 54 54 ASP CA C 13 55.080 0.000 . . . . . . . . . . 6444 1 477 . 1 1 54 54 ASP HA H 1 4.480 0.003 . . . . . . . . . . 6444 1 478 . 1 1 54 54 ASP CB C 13 38.623 0.000 . . . . . . . . . . 6444 1 479 . 1 1 54 54 ASP HB2 H 1 2.938 0.028 . . . . . . . . . . 6444 1 480 . 1 1 54 54 ASP HB3 H 1 2.212 0.028 . . . . . . . . . . 6444 1 481 . 1 1 55 55 ILE N N 15 124.350 0.000 . . . . . . . . . . 6444 1 482 . 1 1 55 55 ILE H H 1 8.852 0.001 . . . . . . . . . . 6444 1 483 . 1 1 55 55 ILE CA C 13 58.890 0.000 . . . . . . . . . . 6444 1 484 . 1 1 55 55 ILE HA H 1 4.159 0.030 . . . . . . . . . . 6444 1 485 . 1 1 55 55 ILE CB C 13 37.508 0.000 . . . . . . . . . . 6444 1 486 . 1 1 55 55 ILE HB H 1 1.802 0.000 . . . . . . . . . . 6444 1 487 . 1 1 55 55 ILE HG21 H 1 0.888 0.007 . . . . . . . . . . 6444 1 488 . 1 1 55 55 ILE HG22 H 1 0.888 0.007 . . . . . . . . . . 6444 1 489 . 1 1 55 55 ILE HG23 H 1 0.888 0.007 . . . . . . . . . . 6444 1 490 . 1 1 55 55 ILE CG2 C 13 12.060 0.000 . . . . . . . . . . 6444 1 491 . 1 1 55 55 ILE CG1 C 13 23.833 0.000 . . . . . . . . . . 6444 1 492 . 1 1 55 55 ILE HG12 H 1 1.441 0.001 . . . . . . . . . . 6444 1 493 . 1 1 55 55 ILE HD11 H 1 1.045 0.001 . . . . . . . . . . 6444 1 494 . 1 1 55 55 ILE HD12 H 1 1.045 0.001 . . . . . . . . . . 6444 1 495 . 1 1 55 55 ILE HD13 H 1 1.045 0.001 . . . . . . . . . . 6444 1 496 . 1 1 55 55 ILE CD1 C 13 11.790 0.000 . . . . . . . . . . 6444 1 497 . 1 1 56 56 LEU N N 15 130.060 0.000 . . . . . . . . . . 6444 1 498 . 1 1 56 56 LEU H H 1 7.585 0.003 . . . . . . . . . . 6444 1 499 . 1 1 56 56 LEU CA C 13 50.550 0.000 . . . . . . . . . . 6444 1 500 . 1 1 56 56 LEU HA H 1 5.023 0.005 . . . . . . . . . . 6444 1 501 . 1 1 56 56 LEU CB C 13 40.820 0.000 . . . . . . . . . . 6444 1 502 . 1 1 56 56 LEU HB2 H 1 1.622 0.003 . . . . . . . . . . 6444 1 503 . 1 1 56 56 LEU HB3 H 1 1.405 0.001 . . . . . . . . . . 6444 1 504 . 1 1 56 56 LEU HD11 H 1 0.917 0.009 . . . . . . . . . . 6444 1 505 . 1 1 56 56 LEU HD12 H 1 0.917 0.009 . . . . . . . . . . 6444 1 506 . 1 1 56 56 LEU HD13 H 1 0.917 0.009 . . . . . . . . . . 6444 1 507 . 1 1 56 56 LEU HD21 H 1 0.832 0.002 . . . . . . . . . . 6444 1 508 . 1 1 56 56 LEU HD22 H 1 0.832 0.002 . . . . . . . . . . 6444 1 509 . 1 1 56 56 LEU HD23 H 1 0.832 0.002 . . . . . . . . . . 6444 1 510 . 1 1 56 56 LEU CD1 C 13 21.462 0.000 . . . . . . . . . . 6444 1 511 . 1 1 57 57 VAL N N 15 125.428 0.021 . . . . . . . . . . 6444 1 512 . 1 1 57 57 VAL H H 1 8.742 0.003 . . . . . . . . . . 6444 1 513 . 1 1 57 57 VAL CA C 13 59.100 0.000 . . . . . . . . . . 6444 1 514 . 1 1 57 57 VAL HA H 1 5.098 0.009 . . . . . . . . . . 6444 1 515 . 1 1 57 57 VAL CB C 13 30.173 0.000 . . . . . . . . . . 6444 1 516 . 1 1 57 57 VAL HB H 1 2.085 0.007 . . . . . . . . . . 6444 1 517 . 1 1 57 57 VAL HG11 H 1 0.912 0.001 . . . . . . . . . . 6444 1 518 . 1 1 57 57 VAL HG12 H 1 0.912 0.001 . . . . . . . . . . 6444 1 519 . 1 1 57 57 VAL HG13 H 1 0.912 0.001 . . . . . . . . . . 6444 1 520 . 1 1 57 57 VAL HG21 H 1 0.829 0.018 . . . . . . . . . . 6444 1 521 . 1 1 57 57 VAL HG22 H 1 0.829 0.018 . . . . . . . . . . 6444 1 522 . 1 1 57 57 VAL HG23 H 1 0.829 0.018 . . . . . . . . . . 6444 1 523 . 1 1 57 57 VAL CG1 C 13 17.710 0.000 . . . . . . . . . . 6444 1 524 . 1 1 57 57 VAL CG2 C 13 17.320 0.000 . . . . . . . . . . 6444 1 525 . 1 1 58 58 VAL N N 15 127.051 0.000 . . . . . . . . . . 6444 1 526 . 1 1 58 58 VAL H H 1 8.793 0.003 . . . . . . . . . . 6444 1 527 . 1 1 58 58 VAL CA C 13 58.150 0.000 . . . . . . . . . . 6444 1 528 . 1 1 58 58 VAL HA H 1 4.512 0.000 . . . . . . . . . . 6444 1 529 . 1 1 58 58 VAL CB C 13 34.540 0.000 . . . . . . . . . . 6444 1 530 . 1 1 58 58 VAL HB H 1 1.736 0.003 . . . . . . . . . . 6444 1 531 . 1 1 58 58 VAL HG11 H 1 0.710 0.001 . . . . . . . . . . 6444 1 532 . 1 1 58 58 VAL HG12 H 1 0.710 0.001 . . . . . . . . . . 6444 1 533 . 1 1 58 58 VAL HG13 H 1 0.710 0.001 . . . . . . . . . . 6444 1 534 . 1 1 58 58 VAL HG21 H 1 0.851 0.000 . . . . . . . . . . 6444 1 535 . 1 1 58 58 VAL HG22 H 1 0.851 0.000 . . . . . . . . . . 6444 1 536 . 1 1 58 58 VAL HG23 H 1 0.851 0.000 . . . . . . . . . . 6444 1 537 . 1 1 58 58 VAL CG1 C 13 18.092 0.000 . . . . . . . . . . 6444 1 538 . 1 1 58 58 VAL CG2 C 13 18.445 0.000 . . . . . . . . . . 6444 1 539 . 1 1 59 59 PHE N N 15 125.720 0.000 . . . . . . . . . . 6444 1 540 . 1 1 59 59 PHE H H 1 8.383 0.001 . . . . . . . . . . 6444 1 541 . 1 1 59 59 PHE CA C 13 54.200 0.000 . . . . . . . . . . 6444 1 542 . 1 1 59 59 PHE HA H 1 5.320 0.003 . . . . . . . . . . 6444 1 543 . 1 1 59 59 PHE CB C 13 38.093 0.000 . . . . . . . . . . 6444 1 544 . 1 1 59 59 PHE HB2 H 1 2.691 0.011 . . . . . . . . . . 6444 1 545 . 1 1 59 59 PHE HB3 H 1 2.969 0.002 . . . . . . . . . . 6444 1 546 . 1 1 59 59 PHE HD1 H 1 6.881 0.016 . . . . . . . . . . 6444 1 547 . 1 1 59 59 PHE HD2 H 1 6.881 0.016 . . . . . . . . . . 6444 1 548 . 1 1 60 60 ALA N N 15 125.990 0.000 . . . . . . . . . . 6444 1 549 . 1 1 60 60 ALA H H 1 9.103 0.000 . . . . . . . . . . 6444 1 550 . 1 1 60 60 ALA CA C 13 48.427 0.000 . . . . . . . . . . 6444 1 551 . 1 1 60 60 ALA HA H 1 4.768 0.001 . . . . . . . . . . 6444 1 552 . 1 1 60 60 ALA HB1 H 1 0.941 0.007 . . . . . . . . . . 6444 1 553 . 1 1 60 60 ALA HB2 H 1 0.941 0.007 . . . . . . . . . . 6444 1 554 . 1 1 60 60 ALA HB3 H 1 0.941 0.007 . . . . . . . . . . 6444 1 555 . 1 1 60 60 ALA CB C 13 20.283 0.000 . . . . . . . . . . 6444 1 556 . 1 1 61 61 ARG N N 15 118.169 0.000 . . . . . . . . . . 6444 1 557 . 1 1 61 61 ARG H H 1 8.774 0.000 . . . . . . . . . . 6444 1 558 . 1 1 61 61 ARG CA C 13 51.065 0.000 . . . . . . . . . . 6444 1 559 . 1 1 61 61 ARG HA H 1 5.206 0.003 . . . . . . . . . . 6444 1 560 . 1 1 61 61 ARG CB C 13 31.225 0.000 . . . . . . . . . . 6444 1 561 . 1 1 61 61 ARG HB2 H 1 1.842 0.003 . . . . . . . . . . 6444 1 562 . 1 1 61 61 ARG HB3 H 1 1.602 0.001 . . . . . . . . . . 6444 1 563 . 1 1 61 61 ARG HG2 H 1 1.524 0.000 . . . . . . . . . . 6444 1 564 . 1 1 61 61 ARG HD2 H 1 3.188 0.000 . . . . . . . . . . 6444 1 565 . 1 1 62 62 GLY N N 15 108.110 0.000 . . . . . . . . . . 6444 1 566 . 1 1 62 62 GLY H H 1 9.433 0.002 . . . . . . . . . . 6444 1 567 . 1 1 62 62 GLY CA C 13 43.820 0.000 . . . . . . . . . . 6444 1 568 . 1 1 62 62 GLY HA2 H 1 3.879 0.000 . . . . . . . . . . 6444 1 569 . 1 1 62 62 GLY HA3 H 1 3.770 0.000 . . . . . . . . . . 6444 1 570 . 1 1 63 63 ALA N N 15 134.129 0.000 . . . . . . . . . . 6444 1 571 . 1 1 63 63 ALA H H 1 9.154 0.000 . . . . . . . . . . 6444 1 572 . 1 1 63 63 ALA CA C 13 50.475 0.000 . . . . . . . . . . 6444 1 573 . 1 1 63 63 ALA HA H 1 4.281 0.004 . . . . . . . . . . 6444 1 574 . 1 1 63 63 ALA HB1 H 1 1.435 0.009 . . . . . . . . . . 6444 1 575 . 1 1 63 63 ALA HB2 H 1 1.435 0.009 . . . . . . . . . . 6444 1 576 . 1 1 63 63 ALA HB3 H 1 1.435 0.009 . . . . . . . . . . 6444 1 577 . 1 1 63 63 ALA CB C 13 15.256 0.000 . . . . . . . . . . 6444 1 578 . 1 1 64 64 HIS N N 15 121.941 0.000 . . . . . . . . . . 6444 1 579 . 1 1 64 64 HIS H H 1 9.337 0.001 . . . . . . . . . . 6444 1 580 . 1 1 64 64 HIS HB3 H 1 3.002 0.000 . . . . . . . . . . 6444 1 581 . 1 1 67 67 ASP N N 15 121.566 0.000 . . . . . . . . . . 6444 1 582 . 1 1 67 67 ASP H H 1 7.996 0.000 . . . . . . . . . . 6444 1 583 . 1 1 67 67 ASP HA H 1 4.383 0.003 . . . . . . . . . . 6444 1 584 . 1 1 67 67 ASP HB2 H 1 2.888 0.000 . . . . . . . . . . 6444 1 585 . 1 1 68 68 HIS N N 15 120.600 0.000 . . . . . . . . . . 6444 1 586 . 1 1 68 68 HIS H H 1 7.540 0.001 . . . . . . . . . . 6444 1 587 . 1 1 68 68 HIS CA C 13 50.930 0.000 . . . . . . . . . . 6444 1 588 . 1 1 68 68 HIS HA H 1 4.567 0.005 . . . . . . . . . . 6444 1 589 . 1 1 68 68 HIS CB C 13 27.328 0.000 . . . . . . . . . . 6444 1 590 . 1 1 68 68 HIS HB2 H 1 2.484 0.000 . . . . . . . . . . 6444 1 591 . 1 1 68 68 HIS HB3 H 1 2.055 0.000 . . . . . . . . . . 6444 1 592 . 1 1 68 68 HIS HD2 H 1 8.277 0.000 . . . . . . . . . . 6444 1 593 . 1 1 68 68 HIS HE1 H 1 6.545 0.000 . . . . . . . . . . 6444 1 594 . 1 1 69 69 ALA N N 15 123.320 0.000 . . . . . . . . . . 6444 1 595 . 1 1 69 69 ALA H H 1 7.954 0.000 . . . . . . . . . . 6444 1 596 . 1 1 69 69 ALA HA H 1 4.124 0.000 . . . . . . . . . . 6444 1 597 . 1 1 69 69 ALA HB1 H 1 1.251 0.000 . . . . . . . . . . 6444 1 598 . 1 1 69 69 ALA HB2 H 1 1.251 0.000 . . . . . . . . . . 6444 1 599 . 1 1 69 69 ALA HB3 H 1 1.251 0.000 . . . . . . . . . . 6444 1 600 . 1 1 69 69 ALA CB C 13 15.616 0.000 . . . . . . . . . . 6444 1 601 . 1 1 70 70 PHE N N 15 119.983 0.000 . . . . . . . . . . 6444 1 602 . 1 1 70 70 PHE H H 1 7.944 0.001 . . . . . . . . . . 6444 1 603 . 1 1 70 70 PHE CA C 13 54.660 0.000 . . . . . . . . . . 6444 1 604 . 1 1 70 70 PHE HA H 1 4.863 0.000 . . . . . . . . . . 6444 1 605 . 1 1 70 70 PHE CB C 13 36.028 0.000 . . . . . . . . . . 6444 1 606 . 1 1 70 70 PHE HB2 H 1 3.752 0.000 . . . . . . . . . . 6444 1 607 . 1 1 70 70 PHE HB3 H 1 3.008 0.000 . . . . . . . . . . 6444 1 608 . 1 1 70 70 PHE HD1 H 1 6.734 0.013 . . . . . . . . . . 6444 1 609 . 1 1 70 70 PHE HD2 H 1 6.734 0.013 . . . . . . . . . . 6444 1 610 . 1 1 70 70 PHE HE1 H 1 7.145 0.000 . . . . . . . . . . 6444 1 611 . 1 1 70 70 PHE HE2 H 1 7.145 0.000 . . . . . . . . . . 6444 1 612 . 1 1 71 71 ASP N N 15 116.402 0.000 . . . . . . . . . . 6444 1 613 . 1 1 71 71 ASP H H 1 8.243 0.001 . . . . . . . . . . 6444 1 614 . 1 1 71 71 ASP CA C 13 50.958 0.000 . . . . . . . . . . 6444 1 615 . 1 1 71 71 ASP HA H 1 4.637 0.000 . . . . . . . . . . 6444 1 616 . 1 1 71 71 ASP CB C 13 38.950 0.000 . . . . . . . . . . 6444 1 617 . 1 1 71 71 ASP HB2 H 1 3.035 0.000 . . . . . . . . . . 6444 1 618 . 1 1 71 71 ASP HB3 H 1 2.523 0.002 . . . . . . . . . . 6444 1 619 . 1 1 72 72 GLY N N 15 110.110 0.000 . . . . . . . . . . 6444 1 620 . 1 1 72 72 GLY H H 1 8.805 0.004 . . . . . . . . . . 6444 1 621 . 1 1 72 72 GLY CA C 13 41.014 0.000 . . . . . . . . . . 6444 1 622 . 1 1 72 72 GLY HA2 H 1 4.395 0.000 . . . . . . . . . . 6444 1 623 . 1 1 72 72 GLY HA3 H 1 4.227 0.002 . . . . . . . . . . 6444 1 624 . 1 1 73 73 LYS N N 15 124.088 0.000 . . . . . . . . . . 6444 1 625 . 1 1 73 73 LYS H H 1 8.697 0.000 . . . . . . . . . . 6444 1 626 . 1 1 73 73 LYS CA C 13 55.750 0.000 . . . . . . . . . . 6444 1 627 . 1 1 73 73 LYS HA H 1 3.404 0.000 . . . . . . . . . . 6444 1 628 . 1 1 73 73 LYS CB C 13 29.376 0.000 . . . . . . . . . . 6444 1 629 . 1 1 73 73 LYS HB2 H 1 1.523 0.002 . . . . . . . . . . 6444 1 630 . 1 1 73 73 LYS CG C 13 21.710 0.000 . . . . . . . . . . 6444 1 631 . 1 1 73 73 LYS HG2 H 1 1.234 0.000 . . . . . . . . . . 6444 1 632 . 1 1 73 73 LYS HG3 H 1 0.923 0.002 . . . . . . . . . . 6444 1 633 . 1 1 73 73 LYS CD C 13 26.145 0.015 . . . . . . . . . . 6444 1 634 . 1 1 73 73 LYS HD2 H 1 1.498 0.019 . . . . . . . . . . 6444 1 635 . 1 1 73 73 LYS CE C 13 39.636 0.000 . . . . . . . . . . 6444 1 636 . 1 1 73 73 LYS HE2 H 1 2.836 0.006 . . . . . . . . . . 6444 1 637 . 1 1 74 74 GLY N N 15 121.241 0.015 . . . . . . . . . . 6444 1 638 . 1 1 74 74 GLY H H 1 10.750 0.001 . . . . . . . . . . 6444 1 639 . 1 1 74 74 GLY CA C 13 40.230 0.000 . . . . . . . . . . 6444 1 640 . 1 1 74 74 GLY HA2 H 1 4.168 0.008 . . . . . . . . . . 6444 1 641 . 1 1 74 74 GLY HA3 H 1 3.497 0.002 . . . . . . . . . . 6444 1 642 . 1 1 75 75 GLY N N 15 110.720 0.000 . . . . . . . . . . 6444 1 643 . 1 1 75 75 GLY H H 1 8.435 0.000 . . . . . . . . . . 6444 1 644 . 1 1 75 75 GLY CA C 13 43.720 0.000 . . . . . . . . . . 6444 1 645 . 1 1 75 75 GLY HA2 H 1 4.081 0.000 . . . . . . . . . . 6444 1 646 . 1 1 75 75 GLY HA3 H 1 3.357 0.000 . . . . . . . . . . 6444 1 647 . 1 1 76 76 ILE N N 15 129.770 0.000 . . . . . . . . . . 6444 1 648 . 1 1 76 76 ILE H H 1 10.608 0.004 . . . . . . . . . . 6444 1 649 . 1 1 76 76 ILE CA C 13 59.465 0.000 . . . . . . . . . . 6444 1 650 . 1 1 76 76 ILE HA H 1 3.882 0.000 . . . . . . . . . . 6444 1 651 . 1 1 76 76 ILE CB C 13 35.290 0.000 . . . . . . . . . . 6444 1 652 . 1 1 76 76 ILE HB H 1 2.070 0.000 . . . . . . . . . . 6444 1 653 . 1 1 76 76 ILE HG21 H 1 1.199 0.000 . . . . . . . . . . 6444 1 654 . 1 1 76 76 ILE HG22 H 1 1.199 0.000 . . . . . . . . . . 6444 1 655 . 1 1 76 76 ILE HG23 H 1 1.199 0.000 . . . . . . . . . . 6444 1 656 . 1 1 76 76 ILE CG2 C 13 15.860 0.000 . . . . . . . . . . 6444 1 657 . 1 1 76 76 ILE CG1 C 13 25.398 0.000 . . . . . . . . . . 6444 1 658 . 1 1 76 76 ILE HG12 H 1 1.671 0.000 . . . . . . . . . . 6444 1 659 . 1 1 76 76 ILE HG13 H 1 1.362 0.000 . . . . . . . . . . 6444 1 660 . 1 1 76 76 ILE HD11 H 1 0.977 0.000 . . . . . . . . . . 6444 1 661 . 1 1 76 76 ILE HD12 H 1 0.977 0.000 . . . . . . . . . . 6444 1 662 . 1 1 76 76 ILE HD13 H 1 0.977 0.000 . . . . . . . . . . 6444 1 663 . 1 1 76 76 ILE CD1 C 13 9.791 0.000 . . . . . . . . . . 6444 1 664 . 1 1 77 77 LEU N N 15 128.222 0.000 . . . . . . . . . . 6444 1 665 . 1 1 77 77 LEU H H 1 8.451 0.003 . . . . . . . . . . 6444 1 666 . 1 1 77 77 LEU CA C 13 52.814 0.000 . . . . . . . . . . 6444 1 667 . 1 1 77 77 LEU HA H 1 4.385 0.003 . . . . . . . . . . 6444 1 668 . 1 1 77 77 LEU CB C 13 41.180 0.000 . . . . . . . . . . 6444 1 669 . 1 1 77 77 LEU HB2 H 1 1.340 0.005 . . . . . . . . . . 6444 1 670 . 1 1 77 77 LEU CG C 13 23.300 0.000 . . . . . . . . . . 6444 1 671 . 1 1 77 77 LEU HG H 1 1.547 0.000 . . . . . . . . . . 6444 1 672 . 1 1 77 77 LEU HD11 H 1 0.211 0.010 . . . . . . . . . . 6444 1 673 . 1 1 77 77 LEU HD12 H 1 0.211 0.010 . . . . . . . . . . 6444 1 674 . 1 1 77 77 LEU HD13 H 1 0.211 0.010 . . . . . . . . . . 6444 1 675 . 1 1 77 77 LEU HD21 H 1 -0.041 0.011 . . . . . . . . . . 6444 1 676 . 1 1 77 77 LEU HD22 H 1 -0.041 0.011 . . . . . . . . . . 6444 1 677 . 1 1 77 77 LEU HD23 H 1 -0.041 0.011 . . . . . . . . . . 6444 1 678 . 1 1 77 77 LEU CD1 C 13 18.315 0.000 . . . . . . . . . . 6444 1 679 . 1 1 77 77 LEU CD2 C 13 21.774 0.000 . . . . . . . . . . 6444 1 680 . 1 1 78 78 ALA N N 15 114.536 0.000 . . . . . . . . . . 6444 1 681 . 1 1 78 78 ALA H H 1 7.401 0.006 . . . . . . . . . . 6444 1 682 . 1 1 78 78 ALA HA H 1 4.662 0.000 . . . . . . . . . . 6444 1 683 . 1 1 78 78 ALA HB1 H 1 1.018 0.009 . . . . . . . . . . 6444 1 684 . 1 1 78 78 ALA HB2 H 1 1.018 0.009 . . . . . . . . . . 6444 1 685 . 1 1 78 78 ALA HB3 H 1 1.018 0.009 . . . . . . . . . . 6444 1 686 . 1 1 78 78 ALA CB C 13 19.390 0.000 . . . . . . . . . . 6444 1 687 . 1 1 79 79 HIS N N 15 116.741 0.000 . . . . . . . . . . 6444 1 688 . 1 1 79 79 HIS H H 1 9.249 0.014 . . . . . . . . . . 6444 1 689 . 1 1 79 79 HIS CA C 13 51.610 0.000 . . . . . . . . . . 6444 1 690 . 1 1 79 79 HIS HA H 1 4.781 0.011 . . . . . . . . . . 6444 1 691 . 1 1 79 79 HIS CB C 13 28.130 0.000 . . . . . . . . . . 6444 1 692 . 1 1 79 79 HIS HB2 H 1 3.266 0.000 . . . . . . . . . . 6444 1 693 . 1 1 79 79 HIS HB3 H 1 3.066 0.003 . . . . . . . . . . 6444 1 694 . 1 1 79 79 HIS HD2 H 1 6.431 0.005 . . . . . . . . . . 6444 1 695 . 1 1 79 79 HIS HE1 H 1 8.037 0.000 . . . . . . . . . . 6444 1 696 . 1 1 80 80 ALA N N 15 119.920 0.000 . . . . . . . . . . 6444 1 697 . 1 1 80 80 ALA H H 1 7.945 0.001 . . . . . . . . . . 6444 1 698 . 1 1 80 80 ALA CA C 13 50.848 0.000 . . . . . . . . . . 6444 1 699 . 1 1 80 80 ALA HA H 1 4.111 0.000 . . . . . . . . . . 6444 1 700 . 1 1 80 80 ALA HB1 H 1 1.232 0.005 . . . . . . . . . . 6444 1 701 . 1 1 80 80 ALA HB2 H 1 1.232 0.005 . . . . . . . . . . 6444 1 702 . 1 1 80 80 ALA HB3 H 1 1.232 0.005 . . . . . . . . . . 6444 1 703 . 1 1 81 81 PHE N N 15 131.209 0.000 . . . . . . . . . . 6444 1 704 . 1 1 81 81 PHE H H 1 11.914 0.015 . . . . . . . . . . 6444 1 705 . 1 1 81 81 PHE CA C 13 51.853 0.000 . . . . . . . . . . 6444 1 706 . 1 1 81 81 PHE HA H 1 4.473 0.006 . . . . . . . . . . 6444 1 707 . 1 1 81 81 PHE CB C 13 31.147 0.000 . . . . . . . . . . 6444 1 708 . 1 1 81 81 PHE HB2 H 1 1.901 0.006 . . . . . . . . . . 6444 1 709 . 1 1 81 81 PHE HD1 H 1 6.966 0.000 . . . . . . . . . . 6444 1 710 . 1 1 81 81 PHE HD2 H 1 6.966 0.000 . . . . . . . . . . 6444 1 711 . 1 1 82 82 GLY N N 15 105.395 0.000 . . . . . . . . . . 6444 1 712 . 1 1 82 82 GLY H H 1 8.175 0.004 . . . . . . . . . . 6444 1 713 . 1 1 82 82 GLY CA C 13 41.710 0.000 . . . . . . . . . . 6444 1 714 . 1 1 82 82 GLY HA2 H 1 4.285 0.000 . . . . . . . . . . 6444 1 715 . 1 1 82 82 GLY HA3 H 1 3.458 0.000 . . . . . . . . . . 6444 1 716 . 1 1 83 83 PRO HA H 1 4.483 0.000 . . . . . . . . . . 6444 1 717 . 1 1 83 83 PRO CB C 13 29.081 0.000 . . . . . . . . . . 6444 1 718 . 1 1 83 83 PRO HB2 H 1 0.586 0.000 . . . . . . . . . . 6444 1 719 . 1 1 83 83 PRO HB3 H 1 -0.119 0.000 . . . . . . . . . . 6444 1 720 . 1 1 83 83 PRO HG2 H 1 1.630 0.000 . . . . . . . . . . 6444 1 721 . 1 1 83 83 PRO HG3 H 1 1.352 0.000 . . . . . . . . . . 6444 1 722 . 1 1 83 83 PRO HD2 H 1 3.007 0.006 . . . . . . . . . . 6444 1 723 . 1 1 83 83 PRO HD3 H 1 2.785 0.000 . . . . . . . . . . 6444 1 724 . 1 1 84 84 GLY N N 15 106.914 0.000 . . . . . . . . . . 6444 1 725 . 1 1 84 84 GLY H H 1 5.648 0.001 . . . . . . . . . . 6444 1 726 . 1 1 84 84 GLY CA C 13 41.480 0.000 . . . . . . . . . . 6444 1 727 . 1 1 84 84 GLY HA2 H 1 4.057 0.006 . . . . . . . . . . 6444 1 728 . 1 1 84 84 GLY HA3 H 1 3.588 0.000 . . . . . . . . . . 6444 1 729 . 1 1 85 85 SER N N 15 114.461 0.000 . . . . . . . . . . 6444 1 730 . 1 1 85 85 SER H H 1 8.333 0.002 . . . . . . . . . . 6444 1 731 . 1 1 85 85 SER HA H 1 4.554 0.001 . . . . . . . . . . 6444 1 732 . 1 1 86 86 GLY N N 15 112.356 0.000 . . . . . . . . . . 6444 1 733 . 1 1 86 86 GLY H H 1 8.909 0.000 . . . . . . . . . . 6444 1 734 . 1 1 86 86 GLY CA C 13 44.485 0.000 . . . . . . . . . . 6444 1 735 . 1 1 86 86 GLY HA2 H 1 3.923 0.003 . . . . . . . . . . 6444 1 736 . 1 1 86 86 GLY HA3 H 1 3.697 0.013 . . . . . . . . . . 6444 1 737 . 1 1 87 87 ILE N N 15 133.990 0.000 . . . . . . . . . . 6444 1 738 . 1 1 87 87 ILE H H 1 8.933 0.004 . . . . . . . . . . 6444 1 739 . 1 1 87 87 ILE CA C 13 59.185 0.000 . . . . . . . . . . 6444 1 740 . 1 1 87 87 ILE HA H 1 4.153 0.000 . . . . . . . . . . 6444 1 741 . 1 1 87 87 ILE CB C 13 35.280 0.000 . . . . . . . . . . 6444 1 742 . 1 1 87 87 ILE HB H 1 1.427 0.038 . . . . . . . . . . 6444 1 743 . 1 1 87 87 ILE HG21 H 1 0.418 0.001 . . . . . . . . . . 6444 1 744 . 1 1 87 87 ILE HG22 H 1 0.418 0.001 . . . . . . . . . . 6444 1 745 . 1 1 87 87 ILE HG23 H 1 0.418 0.001 . . . . . . . . . . 6444 1 746 . 1 1 87 87 ILE CG2 C 13 13.690 0.000 . . . . . . . . . . 6444 1 747 . 1 1 87 87 ILE CG1 C 13 25.398 0.000 . . . . . . . . . . 6444 1 748 . 1 1 87 87 ILE HG12 H 1 0.915 0.010 . . . . . . . . . . 6444 1 749 . 1 1 87 87 ILE HG13 H 1 0.489 0.007 . . . . . . . . . . 6444 1 750 . 1 1 87 87 ILE HD11 H 1 0.360 0.015 . . . . . . . . . . 6444 1 751 . 1 1 87 87 ILE HD12 H 1 0.360 0.015 . . . . . . . . . . 6444 1 752 . 1 1 87 87 ILE HD13 H 1 0.360 0.015 . . . . . . . . . . 6444 1 753 . 1 1 87 87 ILE CD1 C 13 11.763 0.000 . . . . . . . . . . 6444 1 754 . 1 1 88 88 GLY N N 15 106.096 0.000 . . . . . . . . . . 6444 1 755 . 1 1 88 88 GLY H H 1 7.600 0.001 . . . . . . . . . . 6444 1 756 . 1 1 88 88 GLY CA C 13 44.020 0.000 . . . . . . . . . . 6444 1 757 . 1 1 88 88 GLY HA2 H 1 3.724 0.007 . . . . . . . . . . 6444 1 758 . 1 1 88 88 GLY HA3 H 1 2.997 0.000 . . . . . . . . . . 6444 1 759 . 1 1 89 89 GLY N N 15 119.645 0.000 . . . . . . . . . . 6444 1 760 . 1 1 89 89 GLY H H 1 7.809 0.004 . . . . . . . . . . 6444 1 761 . 1 1 89 89 GLY CA C 13 43.876 0.000 . . . . . . . . . . 6444 1 762 . 1 1 89 89 GLY HA2 H 1 4.560 0.000 . . . . . . . . . . 6444 1 763 . 1 1 89 89 GLY HA3 H 1 4.115 0.000 . . . . . . . . . . 6444 1 764 . 1 1 90 90 ASP N N 15 122.600 0.000 . . . . . . . . . . 6444 1 765 . 1 1 90 90 ASP H H 1 8.284 0.002 . . . . . . . . . . 6444 1 766 . 1 1 90 90 ASP CA C 13 53.578 0.000 . . . . . . . . . . 6444 1 767 . 1 1 90 90 ASP HA H 1 4.635 0.002 . . . . . . . . . . 6444 1 768 . 1 1 90 90 ASP CB C 13 37.025 0.000 . . . . . . . . . . 6444 1 769 . 1 1 90 90 ASP HB2 H 1 2.903 0.015 . . . . . . . . . . 6444 1 770 . 1 1 91 91 ALA N N 15 119.800 0.000 . . . . . . . . . . 6444 1 771 . 1 1 91 91 ALA H H 1 8.609 0.022 . . . . . . . . . . 6444 1 772 . 1 1 91 91 ALA CA C 13 48.100 0.000 . . . . . . . . . . 6444 1 773 . 1 1 91 91 ALA HA H 1 4.700 0.000 . . . . . . . . . . 6444 1 774 . 1 1 91 91 ALA HB1 H 1 0.944 0.029 . . . . . . . . . . 6444 1 775 . 1 1 91 91 ALA HB2 H 1 0.944 0.029 . . . . . . . . . . 6444 1 776 . 1 1 91 91 ALA HB3 H 1 0.944 0.029 . . . . . . . . . . 6444 1 777 . 1 1 91 91 ALA CB C 13 18.411 0.000 . . . . . . . . . . 6444 1 778 . 1 1 92 92 HIS N N 15 121.820 0.000 . . . . . . . . . . 6444 1 779 . 1 1 92 92 HIS H H 1 9.337 0.001 . . . . . . . . . . 6444 1 780 . 1 1 92 92 HIS CA C 13 47.970 0.000 . . . . . . . . . . 6444 1 781 . 1 1 92 92 HIS HA H 1 5.727 0.010 . . . . . . . . . . 6444 1 782 . 1 1 92 92 HIS CB C 13 31.021 0.000 . . . . . . . . . . 6444 1 783 . 1 1 92 92 HIS HB2 H 1 3.197 0.000 . . . . . . . . . . 6444 1 784 . 1 1 92 92 HIS HB3 H 1 2.412 0.000 . . . . . . . . . . 6444 1 785 . 1 1 92 92 HIS HD2 H 1 6.883 0.006 . . . . . . . . . . 6444 1 786 . 1 1 92 92 HIS HE1 H 1 9.236 0.000 . . . . . . . . . . 6444 1 787 . 1 1 93 93 PHE N N 15 122.802 0.000 . . . . . . . . . . 6444 1 788 . 1 1 93 93 PHE H H 1 9.135 0.002 . . . . . . . . . . 6444 1 789 . 1 1 93 93 PHE CA C 13 54.050 0.000 . . . . . . . . . . 6444 1 790 . 1 1 93 93 PHE HA H 1 4.159 0.002 . . . . . . . . . . 6444 1 791 . 1 1 93 93 PHE CB C 13 38.245 0.000 . . . . . . . . . . 6444 1 792 . 1 1 93 93 PHE HB2 H 1 2.005 0.006 . . . . . . . . . . 6444 1 793 . 1 1 93 93 PHE HB3 H 1 1.648 0.012 . . . . . . . . . . 6444 1 794 . 1 1 93 93 PHE HD1 H 1 6.234 0.039 . . . . . . . . . . 6444 1 795 . 1 1 93 93 PHE HD2 H 1 6.234 0.039 . . . . . . . . . . 6444 1 796 . 1 1 94 94 ASP N N 15 120.999 0.000 . . . . . . . . . . 6444 1 797 . 1 1 94 94 ASP H H 1 8.006 0.000 . . . . . . . . . . 6444 1 798 . 1 1 94 94 ASP HA H 1 4.136 0.005 . . . . . . . . . . 6444 1 799 . 1 1 95 95 GLU N N 15 120.402 0.000 . . . . . . . . . . 6444 1 800 . 1 1 95 95 GLU H H 1 8.026 0.001 . . . . . . . . . . 6444 1 801 . 1 1 95 95 GLU HA H 1 4.842 0.000 . . . . . . . . . . 6444 1 802 . 1 1 95 95 GLU HB2 H 1 2.950 0.005 . . . . . . . . . . 6444 1 803 . 1 1 96 96 ASP N N 15 122.632 0.000 . . . . . . . . . . 6444 1 804 . 1 1 96 96 ASP H H 1 8.128 0.000 . . . . . . . . . . 6444 1 805 . 1 1 96 96 ASP HA H 1 4.330 0.002 . . . . . . . . . . 6444 1 806 . 1 1 96 96 ASP HB2 H 1 2.661 0.007 . . . . . . . . . . 6444 1 807 . 1 1 97 97 GLU N N 15 130.714 0.000 . . . . . . . . . . 6444 1 808 . 1 1 97 97 GLU H H 1 9.396 0.009 . . . . . . . . . . 6444 1 809 . 1 1 97 97 GLU CA C 13 53.355 0.000 . . . . . . . . . . 6444 1 810 . 1 1 97 97 GLU HA H 1 4.271 0.000 . . . . . . . . . . 6444 1 811 . 1 1 97 97 GLU CB C 13 28.706 0.000 . . . . . . . . . . 6444 1 812 . 1 1 97 97 GLU HB2 H 1 1.947 0.001 . . . . . . . . . . 6444 1 813 . 1 1 97 97 GLU HB3 H 1 1.637 0.003 . . . . . . . . . . 6444 1 814 . 1 1 98 98 PHE N N 15 119.410 0.000 . . . . . . . . . . 6444 1 815 . 1 1 98 98 PHE H H 1 9.020 0.014 . . . . . . . . . . 6444 1 816 . 1 1 98 98 PHE CA C 13 53.990 0.000 . . . . . . . . . . 6444 1 817 . 1 1 98 98 PHE HA H 1 4.717 0.004 . . . . . . . . . . 6444 1 818 . 1 1 98 98 PHE CB C 13 36.643 0.000 . . . . . . . . . . 6444 1 819 . 1 1 98 98 PHE HB2 H 1 2.499 0.016 . . . . . . . . . . 6444 1 820 . 1 1 99 99 TRP N N 15 116.820 0.000 . . . . . . . . . . 6444 1 821 . 1 1 99 99 TRP H H 1 7.368 0.006 . . . . . . . . . . 6444 1 822 . 1 1 99 99 TRP CA C 13 51.000 0.000 . . . . . . . . . . 6444 1 823 . 1 1 99 99 TRP HA H 1 4.371 0.015 . . . . . . . . . . 6444 1 824 . 1 1 99 99 TRP CB C 13 23.250 0.000 . . . . . . . . . . 6444 1 825 . 1 1 99 99 TRP HB2 H 1 1.003 0.004 . . . . . . . . . . 6444 1 826 . 1 1 99 99 TRP HB3 H 1 0.545 0.010 . . . . . . . . . . 6444 1 827 . 1 1 99 99 TRP NE1 N 15 127.260 0.000 . . . . . . . . . . 6444 1 828 . 1 1 99 99 TRP HE3 H 1 7.118 0.000 . . . . . . . . . . 6444 1 829 . 1 1 99 99 TRP HE1 H 1 10.152 0.001 . . . . . . . . . . 6444 1 830 . 1 1 99 99 TRP HZ3 H 1 6.816 0.000 . . . . . . . . . . 6444 1 831 . 1 1 100 100 THR N N 15 126.020 0.000 . . . . . . . . . . 6444 1 832 . 1 1 100 100 THR H H 1 8.371 0.015 . . . . . . . . . . 6444 1 833 . 1 1 100 100 THR HA H 1 4.670 0.000 . . . . . . . . . . 6444 1 834 . 1 1 100 100 THR HB H 1 4.464 0.000 . . . . . . . . . . 6444 1 835 . 1 1 100 100 THR HG21 H 1 2.682 0.000 . . . . . . . . . . 6444 1 836 . 1 1 100 100 THR HG22 H 1 2.682 0.000 . . . . . . . . . . 6444 1 837 . 1 1 100 100 THR HG23 H 1 2.682 0.000 . . . . . . . . . . 6444 1 838 . 1 1 101 101 THR N N 15 122.800 0.000 . . . . . . . . . . 6444 1 839 . 1 1 101 101 THR H H 1 7.942 0.007 . . . . . . . . . . 6444 1 840 . 1 1 101 101 THR CA C 13 50.936 0.000 . . . . . . . . . . 6444 1 841 . 1 1 101 101 THR HA H 1 4.571 0.000 . . . . . . . . . . 6444 1 842 . 1 1 101 101 THR CB C 13 66.569 0.000 . . . . . . . . . . 6444 1 843 . 1 1 101 101 THR HB H 1 4.413 0.000 . . . . . . . . . . 6444 1 844 . 1 1 101 101 THR HG21 H 1 1.222 0.001 . . . . . . . . . . 6444 1 845 . 1 1 101 101 THR HG22 H 1 1.222 0.001 . . . . . . . . . . 6444 1 846 . 1 1 101 101 THR HG23 H 1 1.222 0.001 . . . . . . . . . . 6444 1 847 . 1 1 102 102 HIS N N 15 120.672 0.006 . . . . . . . . . . 6444 1 848 . 1 1 102 102 HIS H H 1 7.546 0.001 . . . . . . . . . . 6444 1 849 . 1 1 102 102 HIS HA H 1 4.114 0.005 . . . . . . . . . . 6444 1 850 . 1 1 102 102 HIS CB C 13 28.156 0.019 . . . . . . . . . . 6444 1 851 . 1 1 102 102 HIS HB2 H 1 3.029 0.002 . . . . . . . . . . 6444 1 852 . 1 1 102 102 HIS HB3 H 1 2.789 0.000 . . . . . . . . . . 6444 1 853 . 1 1 102 102 HIS HD2 H 1 9.360 0.000 . . . . . . . . . . 6444 1 854 . 1 1 102 102 HIS HE1 H 1 6.920 0.000 . . . . . . . . . . 6444 1 855 . 1 1 103 103 SER N N 15 123.570 0.000 . . . . . . . . . . 6444 1 856 . 1 1 103 103 SER H H 1 7.501 0.003 . . . . . . . . . . 6444 1 857 . 1 1 103 103 SER CA C 13 55.630 0.000 . . . . . . . . . . 6444 1 858 . 1 1 103 103 SER HA H 1 3.575 0.001 . . . . . . . . . . 6444 1 859 . 1 1 103 103 SER CB C 13 60.660 0.000 . . . . . . . . . . 6444 1 860 . 1 1 103 103 SER HB2 H 1 3.300 0.000 . . . . . . . . . . 6444 1 861 . 1 1 103 103 SER HB3 H 1 2.648 0.002 . . . . . . . . . . 6444 1 862 . 1 1 104 104 GLY N N 15 115.308 0.000 . . . . . . . . . . 6444 1 863 . 1 1 104 104 GLY H H 1 9.506 0.006 . . . . . . . . . . 6444 1 864 . 1 1 104 104 GLY CA C 13 42.232 0.000 . . . . . . . . . . 6444 1 865 . 1 1 104 104 GLY HA2 H 1 4.080 0.000 . . . . . . . . . . 6444 1 866 . 1 1 104 104 GLY HA3 H 1 3.770 0.000 . . . . . . . . . . 6444 1 867 . 1 1 105 105 GLY N N 15 108.174 0.000 . . . . . . . . . . 6444 1 868 . 1 1 105 105 GLY H H 1 7.838 0.001 . . . . . . . . . . 6444 1 869 . 1 1 105 105 GLY CA C 13 43.129 0.000 . . . . . . . . . . 6444 1 870 . 1 1 105 105 GLY HA2 H 1 3.886 0.000 . . . . . . . . . . 6444 1 871 . 1 1 106 106 THR N N 15 125.170 0.000 . . . . . . . . . . 6444 1 872 . 1 1 106 106 THR H H 1 9.153 0.006 . . . . . . . . . . 6444 1 873 . 1 1 106 106 THR CA C 13 59.830 0.000 . . . . . . . . . . 6444 1 874 . 1 1 106 106 THR HA H 1 3.589 0.000 . . . . . . . . . . 6444 1 875 . 1 1 106 106 THR CB C 13 65.840 0.000 . . . . . . . . . . 6444 1 876 . 1 1 106 106 THR HB H 1 2.436 0.000 . . . . . . . . . . 6444 1 877 . 1 1 106 106 THR HG21 H 1 0.204 0.014 . . . . . . . . . . 6444 1 878 . 1 1 106 106 THR HG22 H 1 0.204 0.014 . . . . . . . . . . 6444 1 879 . 1 1 106 106 THR HG23 H 1 0.204 0.014 . . . . . . . . . . 6444 1 880 . 1 1 106 106 THR CG2 C 13 21.800 0.000 . . . . . . . . . . 6444 1 881 . 1 1 107 107 ASN N N 15 125.460 0.000 . . . . . . . . . . 6444 1 882 . 1 1 107 107 ASN H H 1 8.491 0.006 . . . . . . . . . . 6444 1 883 . 1 1 107 107 ASN CA C 13 52.760 0.000 . . . . . . . . . . 6444 1 884 . 1 1 107 107 ASN HA H 1 4.705 0.001 . . . . . . . . . . 6444 1 885 . 1 1 107 107 ASN CB C 13 39.010 0.000 . . . . . . . . . . 6444 1 886 . 1 1 107 107 ASN HB2 H 1 3.093 0.002 . . . . . . . . . . 6444 1 887 . 1 1 107 107 ASN ND2 N 15 111.060 0.000 . . . . . . . . . . 6444 1 888 . 1 1 107 107 ASN HD21 H 1 7.935 0.006 . . . . . . . . . . 6444 1 889 . 1 1 107 107 ASN HD22 H 1 6.312 0.007 . . . . . . . . . . 6444 1 890 . 1 1 108 108 LEU N N 15 131.800 0.000 . . . . . . . . . . 6444 1 891 . 1 1 108 108 LEU H H 1 8.543 0.011 . . . . . . . . . . 6444 1 892 . 1 1 108 108 LEU CA C 13 56.011 0.030 . . . . . . . . . . 6444 1 893 . 1 1 108 108 LEU HA H 1 4.357 0.003 . . . . . . . . . . 6444 1 894 . 1 1 108 108 LEU CB C 13 38.577 0.000 . . . . . . . . . . 6444 1 895 . 1 1 108 108 LEU HB2 H 1 1.796 0.002 . . . . . . . . . . 6444 1 896 . 1 1 108 108 LEU HB3 H 1 1.466 0.003 . . . . . . . . . . 6444 1 897 . 1 1 108 108 LEU CG C 13 25.024 0.000 . . . . . . . . . . 6444 1 898 . 1 1 108 108 LEU HG H 1 1.009 0.018 . . . . . . . . . . 6444 1 899 . 1 1 108 108 LEU HD11 H 1 0.750 0.032 . . . . . . . . . . 6444 1 900 . 1 1 108 108 LEU HD12 H 1 0.750 0.032 . . . . . . . . . . 6444 1 901 . 1 1 108 108 LEU HD13 H 1 0.750 0.032 . . . . . . . . . . 6444 1 902 . 1 1 108 108 LEU HD21 H 1 -0.199 0.000 . . . . . . . . . . 6444 1 903 . 1 1 108 108 LEU HD22 H 1 -0.199 0.000 . . . . . . . . . . 6444 1 904 . 1 1 108 108 LEU HD23 H 1 -0.199 0.000 . . . . . . . . . . 6444 1 905 . 1 1 108 108 LEU CD1 C 13 25.055 0.000 . . . . . . . . . . 6444 1 906 . 1 1 108 108 LEU CD2 C 13 19.605 0.000 . . . . . . . . . . 6444 1 907 . 1 1 109 109 PHE N N 15 120.300 0.000 . . . . . . . . . . 6444 1 908 . 1 1 109 109 PHE H H 1 9.196 0.001 . . . . . . . . . . 6444 1 909 . 1 1 109 109 PHE HA H 1 3.853 0.002 . . . . . . . . . . 6444 1 910 . 1 1 109 109 PHE CB C 13 35.060 0.000 . . . . . . . . . . 6444 1 911 . 1 1 109 109 PHE HB2 H 1 3.357 0.001 . . . . . . . . . . 6444 1 912 . 1 1 109 109 PHE HB3 H 1 3.092 0.000 . . . . . . . . . . 6444 1 913 . 1 1 109 109 PHE HD1 H 1 7.158 0.000 . . . . . . . . . . 6444 1 914 . 1 1 109 109 PHE HD2 H 1 7.158 0.000 . . . . . . . . . . 6444 1 915 . 1 1 109 109 PHE HE1 H 1 6.469 0.007 . . . . . . . . . . 6444 1 916 . 1 1 109 109 PHE HE2 H 1 6.469 0.007 . . . . . . . . . . 6444 1 917 . 1 1 110 110 LEU N N 15 118.349 0.000 . . . . . . . . . . 6444 1 918 . 1 1 110 110 LEU H H 1 8.839 0.001 . . . . . . . . . . 6444 1 919 . 1 1 110 110 LEU CA C 13 55.222 0.000 . . . . . . . . . . 6444 1 920 . 1 1 110 110 LEU HA H 1 3.069 0.006 . . . . . . . . . . 6444 1 921 . 1 1 110 110 LEU CB C 13 40.320 0.000 . . . . . . . . . . 6444 1 922 . 1 1 110 110 LEU HB2 H 1 1.722 0.013 . . . . . . . . . . 6444 1 923 . 1 1 110 110 LEU HB3 H 1 1.513 0.001 . . . . . . . . . . 6444 1 924 . 1 1 110 110 LEU CG C 13 23.499 0.000 . . . . . . . . . . 6444 1 925 . 1 1 110 110 LEU HG H 1 0.951 0.018 . . . . . . . . . . 6444 1 926 . 1 1 110 110 LEU HD11 H 1 0.475 0.000 . . . . . . . . . . 6444 1 927 . 1 1 110 110 LEU HD12 H 1 0.475 0.000 . . . . . . . . . . 6444 1 928 . 1 1 110 110 LEU HD13 H 1 0.475 0.000 . . . . . . . . . . 6444 1 929 . 1 1 110 110 LEU CD1 C 13 21.153 0.000 . . . . . . . . . . 6444 1 930 . 1 1 111 111 THR N N 15 112.550 0.000 . . . . . . . . . . 6444 1 931 . 1 1 111 111 THR H H 1 7.352 0.014 . . . . . . . . . . 6444 1 932 . 1 1 111 111 THR CA C 13 64.000 0.000 . . . . . . . . . . 6444 1 933 . 1 1 111 111 THR HA H 1 4.085 0.000 . . . . . . . . . . 6444 1 934 . 1 1 111 111 THR CB C 13 65.560 0.000 . . . . . . . . . . 6444 1 935 . 1 1 111 111 THR HB H 1 4.308 0.003 . . . . . . . . . . 6444 1 936 . 1 1 111 111 THR HG21 H 1 1.344 0.002 . . . . . . . . . . 6444 1 937 . 1 1 111 111 THR HG22 H 1 1.344 0.002 . . . . . . . . . . 6444 1 938 . 1 1 111 111 THR HG23 H 1 1.344 0.002 . . . . . . . . . . 6444 1 939 . 1 1 111 111 THR CG2 C 13 19.618 0.000 . . . . . . . . . . 6444 1 940 . 1 1 112 112 ALA N N 15 124.158 0.000 . . . . . . . . . . 6444 1 941 . 1 1 112 112 ALA H H 1 9.369 0.003 . . . . . . . . . . 6444 1 942 . 1 1 112 112 ALA CA C 13 52.984 0.000 . . . . . . . . . . 6444 1 943 . 1 1 112 112 ALA HA H 1 3.922 0.003 . . . . . . . . . . 6444 1 944 . 1 1 112 112 ALA HB1 H 1 1.019 0.007 . . . . . . . . . . 6444 1 945 . 1 1 112 112 ALA HB2 H 1 1.019 0.007 . . . . . . . . . . 6444 1 946 . 1 1 112 112 ALA HB3 H 1 1.019 0.007 . . . . . . . . . . 6444 1 947 . 1 1 112 112 ALA CB C 13 14.600 0.000 . . . . . . . . . . 6444 1 948 . 1 1 113 113 VAL N N 15 118.570 0.000 . . . . . . . . . . 6444 1 949 . 1 1 113 113 VAL H H 1 8.353 0.002 . . . . . . . . . . 6444 1 950 . 1 1 113 113 VAL CA C 13 65.587 0.000 . . . . . . . . . . 6444 1 951 . 1 1 113 113 VAL HA H 1 3.127 0.025 . . . . . . . . . . 6444 1 952 . 1 1 113 113 VAL CB C 13 28.432 0.000 . . . . . . . . . . 6444 1 953 . 1 1 113 113 VAL HB H 1 1.675 0.003 . . . . . . . . . . 6444 1 954 . 1 1 113 113 VAL HG11 H 1 0.672 0.006 . . . . . . . . . . 6444 1 955 . 1 1 113 113 VAL HG12 H 1 0.672 0.006 . . . . . . . . . . 6444 1 956 . 1 1 113 113 VAL HG13 H 1 0.672 0.006 . . . . . . . . . . 6444 1 957 . 1 1 113 113 VAL HG21 H 1 0.084 0.001 . . . . . . . . . . 6444 1 958 . 1 1 113 113 VAL HG22 H 1 0.084 0.001 . . . . . . . . . . 6444 1 959 . 1 1 113 113 VAL HG23 H 1 0.084 0.001 . . . . . . . . . . 6444 1 960 . 1 1 113 113 VAL CG1 C 13 20.863 0.000 . . . . . . . . . . 6444 1 961 . 1 1 113 113 VAL CG2 C 13 20.588 0.000 . . . . . . . . . . 6444 1 962 . 1 1 114 114 HIS N N 15 118.151 0.000 . . . . . . . . . . 6444 1 963 . 1 1 114 114 HIS H H 1 6.992 0.000 . . . . . . . . . . 6444 1 964 . 1 1 114 114 HIS CA C 13 56.100 0.000 . . . . . . . . . . 6444 1 965 . 1 1 114 114 HIS HA H 1 4.354 0.000 . . . . . . . . . . 6444 1 966 . 1 1 114 114 HIS CB C 13 26.000 0.000 . . . . . . . . . . 6444 1 967 . 1 1 114 114 HIS HB2 H 1 3.898 0.000 . . . . . . . . . . 6444 1 968 . 1 1 114 114 HIS HB3 H 1 3.070 0.000 . . . . . . . . . . 6444 1 969 . 1 1 114 114 HIS HD2 H 1 9.863 0.000 . . . . . . . . . . 6444 1 970 . 1 1 115 115 GLU N N 15 115.733 0.000 . . . . . . . . . . 6444 1 971 . 1 1 115 115 GLU H H 1 8.841 0.007 . . . . . . . . . . 6444 1 972 . 1 1 115 115 GLU CA C 13 56.130 0.000 . . . . . . . . . . 6444 1 973 . 1 1 115 115 GLU HA H 1 3.847 0.000 . . . . . . . . . . 6444 1 974 . 1 1 115 115 GLU CB C 13 25.912 0.024 . . . . . . . . . . 6444 1 975 . 1 1 115 115 GLU HB2 H 1 1.748 0.005 . . . . . . . . . . 6444 1 976 . 1 1 115 115 GLU CG C 13 30.635 0.000 . . . . . . . . . . 6444 1 977 . 1 1 115 115 GLU HG2 H 1 1.432 0.004 . . . . . . . . . . 6444 1 978 . 1 1 116 116 ILE N N 15 117.993 0.000 . . . . . . . . . . 6444 1 979 . 1 1 116 116 ILE H H 1 8.947 0.003 . . . . . . . . . . 6444 1 980 . 1 1 116 116 ILE CA C 13 60.860 0.000 . . . . . . . . . . 6444 1 981 . 1 1 116 116 ILE HA H 1 3.431 0.000 . . . . . . . . . . 6444 1 982 . 1 1 116 116 ILE CB C 13 34.543 0.000 . . . . . . . . . . 6444 1 983 . 1 1 116 116 ILE HB H 1 1.303 0.002 . . . . . . . . . . 6444 1 984 . 1 1 116 116 ILE HG21 H 1 0.128 0.002 . . . . . . . . . . 6444 1 985 . 1 1 116 116 ILE HG22 H 1 0.128 0.002 . . . . . . . . . . 6444 1 986 . 1 1 116 116 ILE HG23 H 1 0.128 0.002 . . . . . . . . . . 6444 1 987 . 1 1 116 116 ILE CG2 C 13 16.524 0.000 . . . . . . . . . . 6444 1 988 . 1 1 116 116 ILE CG1 C 13 26.432 0.000 . . . . . . . . . . 6444 1 989 . 1 1 116 116 ILE HG12 H 1 0.900 0.002 . . . . . . . . . . 6444 1 990 . 1 1 116 116 ILE HG13 H 1 0.203 0.014 . . . . . . . . . . 6444 1 991 . 1 1 116 116 ILE HD11 H 1 -0.456 0.144 . . . . . . . . . . 6444 1 992 . 1 1 116 116 ILE HD12 H 1 -0.456 0.144 . . . . . . . . . . 6444 1 993 . 1 1 116 116 ILE HD13 H 1 -0.456 0.144 . . . . . . . . . . 6444 1 994 . 1 1 116 116 ILE CD1 C 13 9.505 0.000 . . . . . . . . . . 6444 1 995 . 1 1 117 117 GLY N N 15 108.195 0.000 . . . . . . . . . . 6444 1 996 . 1 1 117 117 GLY H H 1 7.526 0.010 . . . . . . . . . . 6444 1 997 . 1 1 117 117 GLY CA C 13 45.540 0.000 . . . . . . . . . . 6444 1 998 . 1 1 117 117 GLY HA2 H 1 3.789 0.021 . . . . . . . . . . 6444 1 999 . 1 1 117 117 GLY HA3 H 1 2.287 0.002 . . . . . . . . . . 6444 1 1000 . 1 1 118 118 HIS N N 15 119.710 0.000 . . . . . . . . . . 6444 1 1001 . 1 1 118 118 HIS H H 1 7.116 0.004 . . . . . . . . . . 6444 1 1002 . 1 1 118 118 HIS CA C 13 54.990 0.000 . . . . . . . . . . 6444 1 1003 . 1 1 118 118 HIS HA H 1 4.859 0.000 . . . . . . . . . . 6444 1 1004 . 1 1 118 118 HIS CB C 13 25.580 0.000 . . . . . . . . . . 6444 1 1005 . 1 1 118 118 HIS HB2 H 1 3.734 0.000 . . . . . . . . . . 6444 1 1006 . 1 1 118 118 HIS HB3 H 1 2.394 0.000 . . . . . . . . . . 6444 1 1007 . 1 1 118 118 HIS HD2 H 1 6.696 0.000 . . . . . . . . . . 6444 1 1008 . 1 1 118 118 HIS HE1 H 1 8.291 0.000 . . . . . . . . . . 6444 1 1009 . 1 1 119 119 SER N N 15 122.477 0.005 . . . . . . . . . . 6444 1 1010 . 1 1 119 119 SER H H 1 8.780 0.005 . . . . . . . . . . 6444 1 1011 . 1 1 119 119 SER CA C 13 53.364 0.000 . . . . . . . . . . 6444 1 1012 . 1 1 119 119 SER HA H 1 4.063 0.000 . . . . . . . . . . 6444 1 1013 . 1 1 119 119 SER CB C 13 60.320 0.000 . . . . . . . . . . 6444 1 1014 . 1 1 119 119 SER HB2 H 1 3.476 0.001 . . . . . . . . . . 6444 1 1015 . 1 1 120 120 LEU N N 15 114.251 0.000 . . . . . . . . . . 6444 1 1016 . 1 1 120 120 LEU H H 1 7.676 0.008 . . . . . . . . . . 6444 1 1017 . 1 1 120 120 LEU HA H 1 4.480 0.001 . . . . . . . . . . 6444 1 1018 . 1 1 120 120 LEU HB2 H 1 1.903 0.003 . . . . . . . . . . 6444 1 1019 . 1 1 120 120 LEU HG H 1 1.548 0.000 . . . . . . . . . . 6444 1 1020 . 1 1 120 120 LEU HD11 H 1 0.738 0.000 . . . . . . . . . . 6444 1 1021 . 1 1 120 120 LEU HD12 H 1 0.738 0.000 . . . . . . . . . . 6444 1 1022 . 1 1 120 120 LEU HD13 H 1 0.738 0.000 . . . . . . . . . . 6444 1 1023 . 1 1 120 120 LEU HD21 H 1 0.234 0.000 . . . . . . . . . . 6444 1 1024 . 1 1 120 120 LEU HD22 H 1 0.234 0.000 . . . . . . . . . . 6444 1 1025 . 1 1 120 120 LEU HD23 H 1 0.234 0.000 . . . . . . . . . . 6444 1 1026 . 1 1 121 121 GLY N N 15 106.676 0.000 . . . . . . . . . . 6444 1 1027 . 1 1 121 121 GLY H H 1 8.128 0.000 . . . . . . . . . . 6444 1 1028 . 1 1 121 121 GLY HA2 H 1 4.597 0.001 . . . . . . . . . . 6444 1 1029 . 1 1 121 121 GLY HA3 H 1 3.325 0.007 . . . . . . . . . . 6444 1 1030 . 1 1 122 122 LEU N N 15 120.951 0.000 . . . . . . . . . . 6444 1 1031 . 1 1 122 122 LEU H H 1 8.368 0.000 . . . . . . . . . . 6444 1 1032 . 1 1 122 122 LEU HA H 1 4.728 0.000 . . . . . . . . . . 6444 1 1033 . 1 1 122 122 LEU HB2 H 1 1.412 0.002 . . . . . . . . . . 6444 1 1034 . 1 1 122 122 LEU HG H 1 1.233 0.000 . . . . . . . . . . 6444 1 1035 . 1 1 122 122 LEU HD11 H 1 0.695 0.001 . . . . . . . . . . 6444 1 1036 . 1 1 122 122 LEU HD12 H 1 0.695 0.001 . . . . . . . . . . 6444 1 1037 . 1 1 122 122 LEU HD13 H 1 0.695 0.001 . . . . . . . . . . 6444 1 1038 . 1 1 122 122 LEU HD21 H 1 0.670 0.000 . . . . . . . . . . 6444 1 1039 . 1 1 122 122 LEU HD22 H 1 0.670 0.000 . . . . . . . . . . 6444 1 1040 . 1 1 122 122 LEU HD23 H 1 0.670 0.000 . . . . . . . . . . 6444 1 1041 . 1 1 123 123 GLY N N 15 109.829 0.000 . . . . . . . . . . 6444 1 1042 . 1 1 123 123 GLY H H 1 8.269 0.000 . . . . . . . . . . 6444 1 1043 . 1 1 123 123 GLY HA2 H 1 4.596 0.000 . . . . . . . . . . 6444 1 1044 . 1 1 123 123 GLY HA3 H 1 4.337 0.000 . . . . . . . . . . 6444 1 1045 . 1 1 124 124 HIS N N 15 115.650 0.000 . . . . . . . . . . 6444 1 1046 . 1 1 124 124 HIS H H 1 8.371 0.000 . . . . . . . . . . 6444 1 1047 . 1 1 124 124 HIS HA H 1 3.779 0.000 . . . . . . . . . . 6444 1 1048 . 1 1 124 124 HIS HB2 H 1 2.905 0.000 . . . . . . . . . . 6444 1 1049 . 1 1 124 124 HIS HB3 H 1 2.720 0.000 . . . . . . . . . . 6444 1 1050 . 1 1 124 124 HIS HD2 H 1 7.678 0.000 . . . . . . . . . . 6444 1 1051 . 1 1 124 124 HIS HE1 H 1 8.490 0.000 . . . . . . . . . . 6444 1 1052 . 1 1 125 125 SER N N 15 114.261 0.000 . . . . . . . . . . 6444 1 1053 . 1 1 125 125 SER H H 1 6.850 0.007 . . . . . . . . . . 6444 1 1054 . 1 1 125 125 SER CA C 13 52.420 0.000 . . . . . . . . . . 6444 1 1055 . 1 1 125 125 SER HA H 1 4.678 0.000 . . . . . . . . . . 6444 1 1056 . 1 1 125 125 SER CB C 13 62.505 0.000 . . . . . . . . . . 6444 1 1057 . 1 1 125 125 SER HB2 H 1 4.164 0.000 . . . . . . . . . . 6444 1 1058 . 1 1 125 125 SER HB3 H 1 3.103 0.001 . . . . . . . . . . 6444 1 1059 . 1 1 126 126 SER N N 15 119.910 0.000 . . . . . . . . . . 6444 1 1060 . 1 1 126 126 SER H H 1 8.791 0.000 . . . . . . . . . . 6444 1 1061 . 1 1 126 126 SER HA H 1 4.694 0.002 . . . . . . . . . . 6444 1 1062 . 1 1 126 126 SER CB C 13 61.370 0.000 . . . . . . . . . . 6444 1 1063 . 1 1 126 126 SER HB2 H 1 4.009 0.001 . . . . . . . . . . 6444 1 1064 . 1 1 126 126 SER HB3 H 1 3.901 0.002 . . . . . . . . . . 6444 1 1065 . 1 1 127 127 ASP N N 15 126.750 0.000 . . . . . . . . . . 6444 1 1066 . 1 1 127 127 ASP H H 1 8.890 0.000 . . . . . . . . . . 6444 1 1067 . 1 1 127 127 ASP HA H 1 4.702 0.000 . . . . . . . . . . 6444 1 1068 . 1 1 127 127 ASP CB C 13 39.293 0.000 . . . . . . . . . . 6444 1 1069 . 1 1 127 127 ASP HB2 H 1 2.962 0.013 . . . . . . . . . . 6444 1 1070 . 1 1 127 127 ASP HB3 H 1 2.370 0.000 . . . . . . . . . . 6444 1 1071 . 1 1 128 128 PRO CD C 13 47.950 0.000 . . . . . . . . . . 6444 1 1072 . 1 1 128 128 PRO CA C 13 60.180 0.000 . . . . . . . . . . 6444 1 1073 . 1 1 128 128 PRO HA H 1 2.434 0.006 . . . . . . . . . . 6444 1 1074 . 1 1 128 128 PRO CB C 13 29.278 0.000 . . . . . . . . . . 6444 1 1075 . 1 1 128 128 PRO HB2 H 1 1.437 0.009 . . . . . . . . . . 6444 1 1076 . 1 1 128 128 PRO HD2 H 1 3.998 0.004 . . . . . . . . . . 6444 1 1077 . 1 1 128 128 PRO HD3 H 1 3.661 0.001 . . . . . . . . . . 6444 1 1078 . 1 1 129 129 LYS N N 15 116.713 0.000 . . . . . . . . . . 6444 1 1079 . 1 1 129 129 LYS H H 1 8.180 0.000 . . . . . . . . . . 6444 1 1080 . 1 1 129 129 LYS CA C 13 53.570 0.000 . . . . . . . . . . 6444 1 1081 . 1 1 129 129 LYS HA H 1 4.052 0.002 . . . . . . . . . . 6444 1 1082 . 1 1 129 129 LYS CB C 13 29.224 0.000 . . . . . . . . . . 6444 1 1083 . 1 1 129 129 LYS HB2 H 1 1.700 0.004 . . . . . . . . . . 6444 1 1084 . 1 1 129 129 LYS CG C 13 22.200 0.000 . . . . . . . . . . 6444 1 1085 . 1 1 129 129 LYS HG2 H 1 1.352 0.008 . . . . . . . . . . 6444 1 1086 . 1 1 129 129 LYS HG3 H 1 1.269 0.001 . . . . . . . . . . 6444 1 1087 . 1 1 129 129 LYS HD2 H 1 2.415 0.000 . . . . . . . . . . 6444 1 1088 . 1 1 129 129 LYS HE2 H 1 2.952 0.000 . . . . . . . . . . 6444 1 1089 . 1 1 130 130 ALA N N 15 123.868 0.000 . . . . . . . . . . 6444 1 1090 . 1 1 130 130 ALA H H 1 8.133 0.000 . . . . . . . . . . 6444 1 1091 . 1 1 130 130 ALA CA C 13 49.100 0.000 . . . . . . . . . . 6444 1 1092 . 1 1 130 130 ALA HA H 1 4.524 0.002 . . . . . . . . . . 6444 1 1093 . 1 1 130 130 ALA HB1 H 1 1.720 0.012 . . . . . . . . . . 6444 1 1094 . 1 1 130 130 ALA HB2 H 1 1.720 0.012 . . . . . . . . . . 6444 1 1095 . 1 1 130 130 ALA HB3 H 1 1.720 0.012 . . . . . . . . . . 6444 1 1096 . 1 1 130 130 ALA CB C 13 16.950 0.000 . . . . . . . . . . 6444 1 1097 . 1 1 131 131 VAL N N 15 131.430 0.000 . . . . . . . . . . 6444 1 1098 . 1 1 131 131 VAL H H 1 11.467 0.001 . . . . . . . . . . 6444 1 1099 . 1 1 131 131 VAL CA C 13 62.080 0.000 . . . . . . . . . . 6444 1 1100 . 1 1 131 131 VAL HA H 1 4.352 0.000 . . . . . . . . . . 6444 1 1101 . 1 1 131 131 VAL CB C 13 28.474 0.000 . . . . . . . . . . 6444 1 1102 . 1 1 131 131 VAL HB H 1 2.359 0.001 . . . . . . . . . . 6444 1 1103 . 1 1 131 131 VAL HG11 H 1 0.024 0.000 . . . . . . . . . . 6444 1 1104 . 1 1 131 131 VAL HG12 H 1 0.024 0.000 . . . . . . . . . . 6444 1 1105 . 1 1 131 131 VAL HG13 H 1 0.024 0.000 . . . . . . . . . . 6444 1 1106 . 1 1 131 131 VAL HG21 H 1 0.977 0.008 . . . . . . . . . . 6444 1 1107 . 1 1 131 131 VAL HG22 H 1 0.977 0.008 . . . . . . . . . . 6444 1 1108 . 1 1 131 131 VAL HG23 H 1 0.977 0.008 . . . . . . . . . . 6444 1 1109 . 1 1 131 131 VAL CG1 C 13 19.888 0.000 . . . . . . . . . . 6444 1 1110 . 1 1 131 131 VAL CG2 C 13 18.007 0.000 . . . . . . . . . . 6444 1 1111 . 1 1 132 132 MET N N 15 115.468 0.000 . . . . . . . . . . 6444 1 1112 . 1 1 132 132 MET H H 1 7.620 0.009 . . . . . . . . . . 6444 1 1113 . 1 1 132 132 MET CA C 13 50.760 0.000 . . . . . . . . . . 6444 1 1114 . 1 1 132 132 MET HA H 1 4.529 0.008 . . . . . . . . . . 6444 1 1115 . 1 1 132 132 MET CB C 13 24.670 0.000 . . . . . . . . . . 6444 1 1116 . 1 1 132 132 MET HB2 H 1 2.579 0.001 . . . . . . . . . . 6444 1 1117 . 1 1 132 132 MET HB3 H 1 2.132 0.007 . . . . . . . . . . 6444 1 1118 . 1 1 132 132 MET HG2 H 1 0.981 0.000 . . . . . . . . . . 6444 1 1119 . 1 1 132 132 MET HE1 H 1 0.469 0.000 . . . . . . . . . . 6444 1 1120 . 1 1 132 132 MET HE2 H 1 0.469 0.000 . . . . . . . . . . 6444 1 1121 . 1 1 132 132 MET HE3 H 1 0.469 0.000 . . . . . . . . . . 6444 1 1122 . 1 1 133 133 PHE N N 15 128.354 0.000 . . . . . . . . . . 6444 1 1123 . 1 1 133 133 PHE H H 1 8.064 0.001 . . . . . . . . . . 6444 1 1124 . 1 1 133 133 PHE CA C 13 53.872 0.000 . . . . . . . . . . 6444 1 1125 . 1 1 133 133 PHE HA H 1 4.946 0.009 . . . . . . . . . . 6444 1 1126 . 1 1 133 133 PHE CB C 13 37.256 0.000 . . . . . . . . . . 6444 1 1127 . 1 1 133 133 PHE HB2 H 1 3.661 0.002 . . . . . . . . . . 6444 1 1128 . 1 1 133 133 PHE HB3 H 1 3.175 0.000 . . . . . . . . . . 6444 1 1129 . 1 1 133 133 PHE HD1 H 1 7.221 0.025 . . . . . . . . . . 6444 1 1130 . 1 1 133 133 PHE HD2 H 1 7.221 0.025 . . . . . . . . . . 6444 1 1131 . 1 1 133 133 PHE HE1 H 1 6.103 0.008 . . . . . . . . . . 6444 1 1132 . 1 1 133 133 PHE HE2 H 1 6.103 0.008 . . . . . . . . . . 6444 1 1133 . 1 1 134 134 PRO HA H 1 3.832 0.003 . . . . . . . . . . 6444 1 1134 . 1 1 135 135 THR N N 15 116.500 0.000 . . . . . . . . . . 6444 1 1135 . 1 1 135 135 THR H H 1 7.679 0.000 . . . . . . . . . . 6444 1 1136 . 1 1 135 135 THR CA C 13 59.260 0.000 . . . . . . . . . . 6444 1 1137 . 1 1 135 135 THR HA H 1 4.616 0.000 . . . . . . . . . . 6444 1 1138 . 1 1 135 135 THR CB C 13 69.139 0.000 . . . . . . . . . . 6444 1 1139 . 1 1 135 135 THR HB H 1 3.964 0.016 . . . . . . . . . . 6444 1 1140 . 1 1 135 135 THR HG21 H 1 1.197 0.001 . . . . . . . . . . 6444 1 1141 . 1 1 135 135 THR HG22 H 1 1.197 0.001 . . . . . . . . . . 6444 1 1142 . 1 1 135 135 THR HG23 H 1 1.197 0.001 . . . . . . . . . . 6444 1 1143 . 1 1 135 135 THR CG2 C 13 19.202 0.000 . . . . . . . . . . 6444 1 1144 . 1 1 136 136 TYR N N 15 127.990 0.000 . . . . . . . . . . 6444 1 1145 . 1 1 136 136 TYR H H 1 9.038 0.015 . . . . . . . . . . 6444 1 1146 . 1 1 136 136 TYR CA C 13 56.000 0.000 . . . . . . . . . . 6444 1 1147 . 1 1 136 136 TYR HA H 1 4.544 0.002 . . . . . . . . . . 6444 1 1148 . 1 1 136 136 TYR CB C 13 36.256 0.000 . . . . . . . . . . 6444 1 1149 . 1 1 136 136 TYR HB2 H 1 2.669 0.021 . . . . . . . . . . 6444 1 1150 . 1 1 136 136 TYR HB3 H 1 2.219 0.002 . . . . . . . . . . 6444 1 1151 . 1 1 136 136 TYR HD1 H 1 6.717 0.008 . . . . . . . . . . 6444 1 1152 . 1 1 136 136 TYR HD2 H 1 6.717 0.008 . . . . . . . . . . 6444 1 1153 . 1 1 136 136 TYR HE1 H 1 7.414 0.000 . . . . . . . . . . 6444 1 1154 . 1 1 136 136 TYR HE2 H 1 7.414 0.000 . . . . . . . . . . 6444 1 1155 . 1 1 136 136 TYR HH H 1 7.010 0.003 . . . . . . . . . . 6444 1 1156 . 1 1 137 137 LYS N N 15 129.940 0.000 . . . . . . . . . . 6444 1 1157 . 1 1 137 137 LYS H H 1 7.899 0.001 . . . . . . . . . . 6444 1 1158 . 1 1 137 137 LYS CA C 13 52.766 0.000 . . . . . . . . . . 6444 1 1159 . 1 1 137 137 LYS HA H 1 3.904 0.003 . . . . . . . . . . 6444 1 1160 . 1 1 137 137 LYS CB C 13 32.020 0.000 . . . . . . . . . . 6444 1 1161 . 1 1 137 137 LYS HB2 H 1 1.525 0.000 . . . . . . . . . . 6444 1 1162 . 1 1 137 137 LYS HB3 H 1 1.558 0.000 . . . . . . . . . . 6444 1 1163 . 1 1 137 137 LYS HG2 H 1 1.158 0.002 . . . . . . . . . . 6444 1 1164 . 1 1 137 137 LYS HD2 H 1 1.551 0.000 . . . . . . . . . . 6444 1 1165 . 1 1 137 137 LYS HE2 H 1 3.010 0.000 . . . . . . . . . . 6444 1 1166 . 1 1 138 138 TYR N N 15 124.099 0.000 . . . . . . . . . . 6444 1 1167 . 1 1 138 138 TYR H H 1 8.509 0.000 . . . . . . . . . . 6444 1 1168 . 1 1 138 138 TYR CA C 13 58.262 0.000 . . . . . . . . . . 6444 1 1169 . 1 1 138 138 TYR HA H 1 3.903 0.001 . . . . . . . . . . 6444 1 1170 . 1 1 138 138 TYR CB C 13 35.660 0.000 . . . . . . . . . . 6444 1 1171 . 1 1 138 138 TYR HB2 H 1 2.979 0.001 . . . . . . . . . . 6444 1 1172 . 1 1 138 138 TYR HB3 H 1 2.650 0.011 . . . . . . . . . . 6444 1 1173 . 1 1 138 138 TYR HD1 H 1 6.821 0.002 . . . . . . . . . . 6444 1 1174 . 1 1 138 138 TYR HD2 H 1 6.821 0.002 . . . . . . . . . . 6444 1 1175 . 1 1 138 138 TYR HE1 H 1 9.035 0.000 . . . . . . . . . . 6444 1 1176 . 1 1 138 138 TYR HE2 H 1 9.035 0.000 . . . . . . . . . . 6444 1 1177 . 1 1 139 139 VAL N N 15 124.380 0.000 . . . . . . . . . . 6444 1 1178 . 1 1 139 139 VAL H H 1 5.753 0.002 . . . . . . . . . . 6444 1 1179 . 1 1 139 139 VAL CA C 13 56.550 0.000 . . . . . . . . . . 6444 1 1180 . 1 1 139 139 VAL HA H 1 3.773 0.043 . . . . . . . . . . 6444 1 1181 . 1 1 139 139 VAL CB C 13 32.469 0.000 . . . . . . . . . . 6444 1 1182 . 1 1 139 139 VAL HB H 1 1.803 0.001 . . . . . . . . . . 6444 1 1183 . 1 1 139 139 VAL HG11 H 1 0.786 0.017 . . . . . . . . . . 6444 1 1184 . 1 1 139 139 VAL HG12 H 1 0.786 0.017 . . . . . . . . . . 6444 1 1185 . 1 1 139 139 VAL HG13 H 1 0.786 0.017 . . . . . . . . . . 6444 1 1186 . 1 1 139 139 VAL HG21 H 1 0.766 0.002 . . . . . . . . . . 6444 1 1187 . 1 1 139 139 VAL HG22 H 1 0.766 0.002 . . . . . . . . . . 6444 1 1188 . 1 1 139 139 VAL HG23 H 1 0.766 0.002 . . . . . . . . . . 6444 1 1189 . 1 1 139 139 VAL CG1 C 13 18.466 0.000 . . . . . . . . . . 6444 1 1190 . 1 1 139 139 VAL CG2 C 13 16.912 0.000 . . . . . . . . . . 6444 1 1191 . 1 1 140 140 ASP N N 15 119.096 0.000 . . . . . . . . . . 6444 1 1192 . 1 1 140 140 ASP H H 1 7.807 0.005 . . . . . . . . . . 6444 1 1193 . 1 1 140 140 ASP CA C 13 52.370 0.000 . . . . . . . . . . 6444 1 1194 . 1 1 140 140 ASP HA H 1 4.168 0.004 . . . . . . . . . . 6444 1 1195 . 1 1 140 140 ASP CB C 13 39.209 0.000 . . . . . . . . . . 6444 1 1196 . 1 1 140 140 ASP HB2 H 1 2.658 0.026 . . . . . . . . . . 6444 1 1197 . 1 1 141 141 ILE N N 15 124.410 0.000 . . . . . . . . . . 6444 1 1198 . 1 1 141 141 ILE H H 1 7.731 0.000 . . . . . . . . . . 6444 1 1199 . 1 1 141 141 ILE CA C 13 61.750 0.000 . . . . . . . . . . 6444 1 1200 . 1 1 141 141 ILE HA H 1 3.760 0.000 . . . . . . . . . . 6444 1 1201 . 1 1 141 141 ILE CB C 13 34.900 0.000 . . . . . . . . . . 6444 1 1202 . 1 1 141 141 ILE HB H 1 1.831 0.020 . . . . . . . . . . 6444 1 1203 . 1 1 141 141 ILE HG21 H 1 1.036 0.004 . . . . . . . . . . 6444 1 1204 . 1 1 141 141 ILE HG22 H 1 1.036 0.004 . . . . . . . . . . 6444 1 1205 . 1 1 141 141 ILE HG23 H 1 1.036 0.004 . . . . . . . . . . 6444 1 1206 . 1 1 141 141 ILE CG2 C 13 15.107 0.000 . . . . . . . . . . 6444 1 1207 . 1 1 141 141 ILE CG1 C 13 24.416 0.000 . . . . . . . . . . 6444 1 1208 . 1 1 141 141 ILE HG12 H 1 1.136 0.000 . . . . . . . . . . 6444 1 1209 . 1 1 141 141 ILE HD11 H 1 0.665 0.006 . . . . . . . . . . 6444 1 1210 . 1 1 141 141 ILE HD12 H 1 0.665 0.006 . . . . . . . . . . 6444 1 1211 . 1 1 141 141 ILE HD13 H 1 0.665 0.006 . . . . . . . . . . 6444 1 1212 . 1 1 141 141 ILE CD1 C 13 10.850 0.000 . . . . . . . . . . 6444 1 1213 . 1 1 142 142 ASN N N 15 118.473 0.000 . . . . . . . . . . 6444 1 1214 . 1 1 142 142 ASN H H 1 8.493 0.000 . . . . . . . . . . 6444 1 1215 . 1 1 142 142 ASN CA C 13 52.779 0.000 . . . . . . . . . . 6444 1 1216 . 1 1 142 142 ASN HA H 1 4.570 0.005 . . . . . . . . . . 6444 1 1217 . 1 1 142 142 ASN CB C 13 35.615 0.045 . . . . . . . . . . 6444 1 1218 . 1 1 142 142 ASN HB2 H 1 2.880 0.000 . . . . . . . . . . 6444 1 1219 . 1 1 142 142 ASN HB3 H 1 2.753 0.000 . . . . . . . . . . 6444 1 1220 . 1 1 142 142 ASN ND2 N 15 114.802 0.000 . . . . . . . . . . 6444 1 1221 . 1 1 142 142 ASN HD21 H 1 7.534 0.000 . . . . . . . . . . 6444 1 1222 . 1 1 142 142 ASN HD22 H 1 7.005 0.001 . . . . . . . . . . 6444 1 1223 . 1 1 143 143 THR N N 15 109.386 0.000 . . . . . . . . . . 6444 1 1224 . 1 1 143 143 THR H H 1 7.555 0.000 . . . . . . . . . . 6444 1 1225 . 1 1 143 143 THR CA C 13 58.255 0.000 . . . . . . . . . . 6444 1 1226 . 1 1 143 143 THR HA H 1 4.339 0.012 . . . . . . . . . . 6444 1 1227 . 1 1 143 143 THR CB C 13 66.710 0.000 . . . . . . . . . . 6444 1 1228 . 1 1 143 143 THR HB H 1 4.266 0.000 . . . . . . . . . . 6444 1 1229 . 1 1 143 143 THR HG21 H 1 1.050 0.012 . . . . . . . . . . 6444 1 1230 . 1 1 143 143 THR HG22 H 1 1.050 0.012 . . . . . . . . . . 6444 1 1231 . 1 1 143 143 THR HG23 H 1 1.050 0.012 . . . . . . . . . . 6444 1 1232 . 1 1 144 144 PHE N N 15 123.310 0.000 . . . . . . . . . . 6444 1 1233 . 1 1 144 144 PHE H H 1 7.179 0.000 . . . . . . . . . . 6444 1 1234 . 1 1 144 144 PHE CA C 13 57.106 0.048 . . . . . . . . . . 6444 1 1235 . 1 1 144 144 PHE HA H 1 4.096 0.002 . . . . . . . . . . 6444 1 1236 . 1 1 144 144 PHE CB C 13 37.260 0.000 . . . . . . . . . . 6444 1 1237 . 1 1 144 144 PHE HB2 H 1 3.023 0.001 . . . . . . . . . . 6444 1 1238 . 1 1 144 144 PHE HB3 H 1 2.812 0.018 . . . . . . . . . . 6444 1 1239 . 1 1 144 144 PHE HE1 H 1 6.479 0.000 . . . . . . . . . . 6444 1 1240 . 1 1 144 144 PHE HE2 H 1 6.479 0.000 . . . . . . . . . . 6444 1 1241 . 1 1 145 145 ARG N N 15 126.230 0.000 . . . . . . . . . . 6444 1 1242 . 1 1 145 145 ARG H H 1 7.115 0.000 . . . . . . . . . . 6444 1 1243 . 1 1 145 145 ARG CA C 13 51.398 0.000 . . . . . . . . . . 6444 1 1244 . 1 1 145 145 ARG HA H 1 3.921 0.013 . . . . . . . . . . 6444 1 1245 . 1 1 145 145 ARG CB C 13 30.691 0.000 . . . . . . . . . . 6444 1 1246 . 1 1 145 145 ARG HB2 H 1 1.600 0.000 . . . . . . . . . . 6444 1 1247 . 1 1 145 145 ARG HB3 H 1 1.385 0.001 . . . . . . . . . . 6444 1 1248 . 1 1 145 145 ARG CG C 13 23.305 0.000 . . . . . . . . . . 6444 1 1249 . 1 1 145 145 ARG HG2 H 1 1.422 0.000 . . . . . . . . . . 6444 1 1250 . 1 1 145 145 ARG HG3 H 1 1.349 0.000 . . . . . . . . . . 6444 1 1251 . 1 1 145 145 ARG CD C 13 40.777 0.000 . . . . . . . . . . 6444 1 1252 . 1 1 145 145 ARG HD2 H 1 3.077 0.001 . . . . . . . . . . 6444 1 1253 . 1 1 145 145 ARG HD3 H 1 2.990 0.000 . . . . . . . . . . 6444 1 1254 . 1 1 146 146 LEU N N 15 121.127 0.000 . . . . . . . . . . 6444 1 1255 . 1 1 146 146 LEU H H 1 8.086 0.000 . . . . . . . . . . 6444 1 1256 . 1 1 146 146 LEU CA C 13 52.070 0.000 . . . . . . . . . . 6444 1 1257 . 1 1 146 146 LEU HA H 1 3.822 0.000 . . . . . . . . . . 6444 1 1258 . 1 1 146 146 LEU CB C 13 40.312 0.000 . . . . . . . . . . 6444 1 1259 . 1 1 146 146 LEU HB2 H 1 1.397 0.003 . . . . . . . . . . 6444 1 1260 . 1 1 146 146 LEU HB3 H 1 1.307 0.000 . . . . . . . . . . 6444 1 1261 . 1 1 146 146 LEU HG H 1 1.320 0.000 . . . . . . . . . . 6444 1 1262 . 1 1 146 146 LEU HD11 H 1 0.697 0.007 . . . . . . . . . . 6444 1 1263 . 1 1 146 146 LEU HD12 H 1 0.697 0.007 . . . . . . . . . . 6444 1 1264 . 1 1 146 146 LEU HD13 H 1 0.697 0.007 . . . . . . . . . . 6444 1 1265 . 1 1 146 146 LEU HD21 H 1 0.153 0.063 . . . . . . . . . . 6444 1 1266 . 1 1 146 146 LEU HD22 H 1 0.153 0.063 . . . . . . . . . . 6444 1 1267 . 1 1 146 146 LEU HD23 H 1 0.153 0.063 . . . . . . . . . . 6444 1 1268 . 1 1 147 147 SER N N 15 118.274 0.000 . . . . . . . . . . 6444 1 1269 . 1 1 147 147 SER H H 1 8.890 0.012 . . . . . . . . . . 6444 1 1270 . 1 1 147 147 SER CA C 13 54.960 0.000 . . . . . . . . . . 6444 1 1271 . 1 1 147 147 SER HA H 1 4.458 0.000 . . . . . . . . . . 6444 1 1272 . 1 1 147 147 SER CB C 13 63.210 0.000 . . . . . . . . . . 6444 1 1273 . 1 1 147 147 SER HB2 H 1 4.146 0.000 . . . . . . . . . . 6444 1 1274 . 1 1 147 147 SER HB3 H 1 3.821 0.000 . . . . . . . . . . 6444 1 1275 . 1 1 148 148 ALA N N 15 123.579 0.000 . . . . . . . . . . 6444 1 1276 . 1 1 148 148 ALA H H 1 8.781 0.001 . . . . . . . . . . 6444 1 1277 . 1 1 148 148 ALA CA C 13 52.833 0.000 . . . . . . . . . . 6444 1 1278 . 1 1 148 148 ALA HA H 1 3.996 0.005 . . . . . . . . . . 6444 1 1279 . 1 1 148 148 ALA HB1 H 1 1.400 0.009 . . . . . . . . . . 6444 1 1280 . 1 1 148 148 ALA HB2 H 1 1.400 0.009 . . . . . . . . . . 6444 1 1281 . 1 1 148 148 ALA HB3 H 1 1.400 0.009 . . . . . . . . . . 6444 1 1282 . 1 1 148 148 ALA CB C 13 15.122 0.000 . . . . . . . . . . 6444 1 1283 . 1 1 149 149 ASP N N 15 117.660 0.000 . . . . . . . . . . 6444 1 1284 . 1 1 149 149 ASP H H 1 8.212 0.001 . . . . . . . . . . 6444 1 1285 . 1 1 149 149 ASP CA C 13 55.430 0.000 . . . . . . . . . . 6444 1 1286 . 1 1 149 149 ASP HA H 1 4.252 0.017 . . . . . . . . . . 6444 1 1287 . 1 1 149 149 ASP CB C 13 41.240 0.000 . . . . . . . . . . 6444 1 1288 . 1 1 149 149 ASP HB2 H 1 2.774 0.000 . . . . . . . . . . 6444 1 1289 . 1 1 149 149 ASP HB3 H 1 2.430 0.004 . . . . . . . . . . 6444 1 1290 . 1 1 150 150 ASP N N 15 118.787 0.000 . . . . . . . . . . 6444 1 1291 . 1 1 150 150 ASP H H 1 7.402 0.009 . . . . . . . . . . 6444 1 1292 . 1 1 150 150 ASP HA H 1 4.670 0.000 . . . . . . . . . . 6444 1 1293 . 1 1 150 150 ASP CB C 13 41.560 0.000 . . . . . . . . . . 6444 1 1294 . 1 1 150 150 ASP HB2 H 1 3.006 0.012 . . . . . . . . . . 6444 1 1295 . 1 1 150 150 ASP HB3 H 1 2.714 0.000 . . . . . . . . . . 6444 1 1296 . 1 1 151 151 ILE N N 15 118.910 0.000 . . . . . . . . . . 6444 1 1297 . 1 1 151 151 ILE H H 1 7.908 0.008 . . . . . . . . . . 6444 1 1298 . 1 1 151 151 ILE CA C 13 62.850 0.000 . . . . . . . . . . 6444 1 1299 . 1 1 151 151 ILE HA H 1 3.662 0.010 . . . . . . . . . . 6444 1 1300 . 1 1 151 151 ILE CB C 13 35.640 0.000 . . . . . . . . . . 6444 1 1301 . 1 1 151 151 ILE HB H 1 1.670 0.000 . . . . . . . . . . 6444 1 1302 . 1 1 151 151 ILE HG21 H 1 0.886 0.005 . . . . . . . . . . 6444 1 1303 . 1 1 151 151 ILE HG22 H 1 0.886 0.005 . . . . . . . . . . 6444 1 1304 . 1 1 151 151 ILE HG23 H 1 0.886 0.005 . . . . . . . . . . 6444 1 1305 . 1 1 151 151 ILE CG2 C 13 14.329 0.000 . . . . . . . . . . 6444 1 1306 . 1 1 151 151 ILE CG1 C 13 27.890 0.000 . . . . . . . . . . 6444 1 1307 . 1 1 151 151 ILE HG12 H 1 1.705 0.009 . . . . . . . . . . 6444 1 1308 . 1 1 151 151 ILE HG13 H 1 0.741 0.000 . . . . . . . . . . 6444 1 1309 . 1 1 151 151 ILE HD11 H 1 0.679 0.009 . . . . . . . . . . 6444 1 1310 . 1 1 151 151 ILE HD12 H 1 0.679 0.009 . . . . . . . . . . 6444 1 1311 . 1 1 151 151 ILE HD13 H 1 0.679 0.009 . . . . . . . . . . 6444 1 1312 . 1 1 151 151 ILE CD1 C 13 10.320 0.000 . . . . . . . . . . 6444 1 1313 . 1 1 152 152 ARG N N 15 119.170 0.000 . . . . . . . . . . 6444 1 1314 . 1 1 152 152 ARG H H 1 8.503 0.015 . . . . . . . . . . 6444 1 1315 . 1 1 152 152 ARG CA C 13 56.515 0.000 . . . . . . . . . . 6444 1 1316 . 1 1 152 152 ARG HA H 1 3.982 0.000 . . . . . . . . . . 6444 1 1317 . 1 1 152 152 ARG CB C 13 27.339 0.000 . . . . . . . . . . 6444 1 1318 . 1 1 152 152 ARG HB2 H 1 1.869 0.037 . . . . . . . . . . 6444 1 1319 . 1 1 152 152 ARG HB3 H 1 1.816 0.015 . . . . . . . . . . 6444 1 1320 . 1 1 152 152 ARG CG C 13 24.410 0.000 . . . . . . . . . . 6444 1 1321 . 1 1 152 152 ARG HG2 H 1 1.727 0.000 . . . . . . . . . . 6444 1 1322 . 1 1 152 152 ARG HG3 H 1 1.548 0.000 . . . . . . . . . . 6444 1 1323 . 1 1 152 152 ARG CD C 13 40.680 0.000 . . . . . . . . . . 6444 1 1324 . 1 1 152 152 ARG HD2 H 1 3.157 0.000 . . . . . . . . . . 6444 1 1325 . 1 1 153 153 GLY N N 15 106.835 0.000 . . . . . . . . . . 6444 1 1326 . 1 1 153 153 GLY H H 1 8.258 0.000 . . . . . . . . . . 6444 1 1327 . 1 1 153 153 GLY CA C 13 44.813 0.000 . . . . . . . . . . 6444 1 1328 . 1 1 153 153 GLY HA2 H 1 3.738 0.000 . . . . . . . . . . 6444 1 1329 . 1 1 153 153 GLY HA3 H 1 3.962 0.000 . . . . . . . . . . 6444 1 1330 . 1 1 154 154 ILE N N 15 123.599 0.000 . . . . . . . . . . 6444 1 1331 . 1 1 154 154 ILE H H 1 8.618 0.000 . . . . . . . . . . 6444 1 1332 . 1 1 154 154 ILE CA C 13 58.199 0.000 . . . . . . . . . . 6444 1 1333 . 1 1 154 154 ILE HA H 1 4.427 0.004 . . . . . . . . . . 6444 1 1334 . 1 1 154 154 ILE CB C 13 35.998 0.000 . . . . . . . . . . 6444 1 1335 . 1 1 154 154 ILE HB H 1 2.113 0.000 . . . . . . . . . . 6444 1 1336 . 1 1 154 154 ILE HG21 H 1 1.520 0.000 . . . . . . . . . . 6444 1 1337 . 1 1 154 154 ILE HG22 H 1 1.520 0.000 . . . . . . . . . . 6444 1 1338 . 1 1 154 154 ILE HG23 H 1 1.520 0.000 . . . . . . . . . . 6444 1 1339 . 1 1 154 154 ILE CG2 C 13 18.020 0.000 . . . . . . . . . . 6444 1 1340 . 1 1 154 154 ILE HG12 H 1 1.720 0.035 . . . . . . . . . . 6444 1 1341 . 1 1 154 154 ILE HG13 H 1 1.497 0.000 . . . . . . . . . . 6444 1 1342 . 1 1 154 154 ILE HD11 H 1 0.854 0.000 . . . . . . . . . . 6444 1 1343 . 1 1 154 154 ILE HD12 H 1 0.854 0.000 . . . . . . . . . . 6444 1 1344 . 1 1 154 154 ILE HD13 H 1 0.854 0.000 . . . . . . . . . . 6444 1 1345 . 1 1 154 154 ILE CD1 C 13 12.229 0.000 . . . . . . . . . . 6444 1 1346 . 1 1 155 155 GLN N N 15 123.517 0.000 . . . . . . . . . . 6444 1 1347 . 1 1 155 155 GLN H H 1 8.633 0.006 . . . . . . . . . . 6444 1 1348 . 1 1 155 155 GLN CA C 13 55.940 0.000 . . . . . . . . . . 6444 1 1349 . 1 1 155 155 GLN HA H 1 4.419 0.000 . . . . . . . . . . 6444 1 1350 . 1 1 155 155 GLN CB C 13 24.480 0.000 . . . . . . . . . . 6444 1 1351 . 1 1 155 155 GLN HB2 H 1 2.197 0.000 . . . . . . . . . . 6444 1 1352 . 1 1 155 155 GLN HB3 H 1 1.977 0.000 . . . . . . . . . . 6444 1 1353 . 1 1 155 155 GLN CG C 13 32.350 0.000 . . . . . . . . . . 6444 1 1354 . 1 1 155 155 GLN HG2 H 1 2.893 0.010 . . . . . . . . . . 6444 1 1355 . 1 1 155 155 GLN HG3 H 1 2.735 0.107 . . . . . . . . . . 6444 1 1356 . 1 1 155 155 GLN NE2 N 15 117.740 0.000 . . . . . . . . . . 6444 1 1357 . 1 1 155 155 GLN HE21 H 1 8.293 0.001 . . . . . . . . . . 6444 1 1358 . 1 1 155 155 GLN HE22 H 1 7.686 0.000 . . . . . . . . . . 6444 1 1359 . 1 1 156 156 SER N N 15 115.508 0.000 . . . . . . . . . . 6444 1 1360 . 1 1 156 156 SER H H 1 7.886 0.010 . . . . . . . . . . 6444 1 1361 . 1 1 156 156 SER CA C 13 58.590 0.000 . . . . . . . . . . 6444 1 1362 . 1 1 156 156 SER HA H 1 4.205 0.000 . . . . . . . . . . 6444 1 1363 . 1 1 156 156 SER HB3 H 1 3.960 0.000 . . . . . . . . . . 6444 1 1364 . 1 1 157 157 LEU N N 15 119.134 0.000 . . . . . . . . . . 6444 1 1365 . 1 1 157 157 LEU H H 1 6.926 0.002 . . . . . . . . . . 6444 1 1366 . 1 1 157 157 LEU CA C 13 53.825 0.000 . . . . . . . . . . 6444 1 1367 . 1 1 157 157 LEU HA H 1 4.057 0.000 . . . . . . . . . . 6444 1 1368 . 1 1 157 157 LEU CB C 13 40.850 0.000 . . . . . . . . . . 6444 1 1369 . 1 1 157 157 LEU HB2 H 1 1.819 0.000 . . . . . . . . . . 6444 1 1370 . 1 1 157 157 LEU HB3 H 1 0.769 0.000 . . . . . . . . . . 6444 1 1371 . 1 1 157 157 LEU HG H 1 1.689 0.000 . . . . . . . . . . 6444 1 1372 . 1 1 157 157 LEU HD11 H 1 0.590 0.000 . . . . . . . . . . 6444 1 1373 . 1 1 157 157 LEU HD12 H 1 0.590 0.000 . . . . . . . . . . 6444 1 1374 . 1 1 157 157 LEU HD13 H 1 0.590 0.000 . . . . . . . . . . 6444 1 1375 . 1 1 157 157 LEU HD21 H 1 0.579 0.000 . . . . . . . . . . 6444 1 1376 . 1 1 157 157 LEU HD22 H 1 0.579 0.000 . . . . . . . . . . 6444 1 1377 . 1 1 157 157 LEU HD23 H 1 0.579 0.000 . . . . . . . . . . 6444 1 1378 . 1 1 157 157 LEU CD2 C 13 19.200 0.000 . . . . . . . . . . 6444 1 1379 . 1 1 158 158 TYR N N 15 109.535 0.000 . . . . . . . . . . 6444 1 1380 . 1 1 158 158 TYR H H 1 8.159 0.000 . . . . . . . . . . 6444 1 1381 . 1 1 158 158 TYR HD1 H 1 7.244 0.000 . . . . . . . . . . 6444 1 1382 . 1 1 158 158 TYR HD2 H 1 7.244 0.000 . . . . . . . . . . 6444 1 1383 . 1 1 159 159 GLY N N 15 110.202 0.000 . . . . . . . . . . 6444 1 1384 . 1 1 159 159 GLY H H 1 8.289 0.000 . . . . . . . . . . 6444 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 6444 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_1 _RDC_list.Spectrometer_frequency_1H 800 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 2 $sample_2 . 6444 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHN . 1 1 6 6 ARG H . . . . 1 1 6 6 ARG N . . . -6.10 . . . . . . . . . . . . . . 6444 1 2 1DHN . 1 1 9 9 TYR H . . . . 1 1 9 9 TYR N . . . -3.66 . . . . . . . . . . . . . . 6444 1 3 1DHN . 1 1 10 10 ILE H . . . . 1 1 10 10 ILE N . . . -2.44 . . . . . . . . . . . . . . 6444 1 4 1DHN . 1 1 11 11 THR H . . . . 1 1 11 11 THR N . . . -2.04 . . . . . . . . . . . . . . 6444 1 5 1DHN . 1 1 12 12 TYR H . . . . 1 1 12 12 TYR N . . . -6.52 . . . . . . . . . . . . . . 6444 1 6 1DHN . 1 1 13 13 ARG H . . . . 1 1 13 13 ARG N . . . -10.18 . . . . . . . . . . . . . . 6444 1 7 1DHN . 1 1 14 14 ILE H . . . . 1 1 14 14 ILE N . . . -10.18 . . . . . . . . . . . . . . 6444 1 8 1DHN . 1 1 15 15 ASN H . . . . 1 1 15 15 ASN N . . . -0.82 . . . . . . . . . . . . . . 6444 1 9 1DHN . 1 1 16 16 ASN H . . . . 1 1 16 16 ASN N . . . 6.10 . . . . . . . . . . . . . . 6444 1 10 1DHN . 1 1 17 17 TYR H . . . . 1 1 17 17 TYR N . . . 10.17 . . . . . . . . . . . . . . 6444 1 11 1DHN . 1 1 20 20 ASP H . . . . 1 1 20 20 ASP N . . . 0.81 . . . . . . . . . . . . . . 6444 1 12 1DHN . 1 1 21 21 MET H . . . . 1 1 21 21 MET N . . . -2.44 . . . . . . . . . . . . . . 6444 1 13 1DHN . 1 1 22 22 ASN H . . . . 1 1 22 22 ASN N . . . 1.63 . . . . . . . . . . . . . . 6444 1 14 1DHN . 1 1 23 23 ARG H . . . . 1 1 23 23 ARG N . . . 16.68 . . . . . . . . . . . . . . 6444 1 15 1DHN . 1 1 24 24 GLU H . . . . 1 1 24 24 GLU N . . . 9.77 . . . . . . . . . . . . . . 6444 1 16 1DHN . 1 1 25 25 ASP H . . . . 1 1 25 25 ASP N . . . 14.65 . . . . . . . . . . . . . . 6444 1 17 1DHN . 1 1 26 26 VAL H . . . . 1 1 26 26 VAL N . . . 12.61 . . . . . . . . . . . . . . 6444 1 18 1DHN . 1 1 28 28 TYR H . . . . 1 1 28 28 TYR N . . . 11.40 . . . . . . . . . . . . . . 6444 1 19 1DHN . 1 1 30 30 ILE H . . . . 1 1 30 30 ILE N . . . 15.47 . . . . . . . . . . . . . . 6444 1 20 1DHN . 1 1 31 31 ARG H . . . . 1 1 31 31 ARG N . . . 12.21 . . . . . . . . . . . . . . 6444 1 21 1DHN . 1 1 33 33 ALA H . . . . 1 1 33 33 ALA N . . . 17.91 . . . . . . . . . . . . . . 6444 1 22 1DHN . 1 1 34 34 PHE H . . . . 1 1 34 34 PHE N . . . 13.33 . . . . . . . . . . . . . . 6444 1 23 1DHN . 1 1 35 35 GLN H . . . . 1 1 35 35 GLN N . . . 13.02 . . . . . . . . . . . . . . 6444 1 24 1DHN . 1 1 36 36 VAL H . . . . 1 1 36 36 VAL N . . . 13.02 . . . . . . . . . . . . . . 6444 1 25 1DHN . 1 1 37 37 TRP H . . . . 1 1 37 37 TRP N . . . 15.87 . . . . . . . . . . . . . . 6444 1 26 1DHN . 1 1 38 38 SER H . . . . 1 1 38 38 SER N . . . 13.84 . . . . . . . . . . . . . . 6444 1 27 1DHN . 1 1 40 40 VAL H . . . . 1 1 40 40 VAL N . . . 13.02 . . . . . . . . . . . . . . 6444 1 28 1DHN . 1 1 41 41 THR H . . . . 1 1 41 41 THR N . . . 2.85 . . . . . . . . . . . . . . 6444 1 29 1DHN . 1 1 43 43 LEU H . . . . 1 1 43 43 LEU N . . . -5.29 . . . . . . . . . . . . . . 6444 1 30 1DHN . 1 1 45 45 PHE H . . . . 1 1 45 45 PHE N . . . -2.03 . . . . . . . . . . . . . . 6444 1 31 1DHN . 1 1 46 46 SER H . . . . 1 1 46 46 SER N . . . -1.22 . . . . . . . . . . . . . . 6444 1 32 1DHN . 1 1 47 47 LYS H . . . . 1 1 47 47 LYS N . . . -2.44 . . . . . . . . . . . . . . 6444 1 33 1DHN . 1 1 50 50 THR H . . . . 1 1 50 50 THR N . . . 8.55 . . . . . . . . . . . . . . 6444 1 34 1DHN . 1 1 53 53 ALA H . . . . 1 1 53 53 ALA N . . . 2.85 . . . . . . . . . . . . . . 6444 1 35 1DHN . 1 1 55 55 ILE H . . . . 1 1 55 55 ILE N . . . -6.10 . . . . . . . . . . . . . . 6444 1 36 1DHN . 1 1 56 56 LEU H . . . . 1 1 56 56 LEU N . . . -3.25 . . . . . . . . . . . . . . 6444 1 37 1DHN . 1 1 57 57 VAL H . . . . 1 1 57 57 VAL N . . . -8.14 . . . . . . . . . . . . . . 6444 1 38 1DHN . 1 1 58 58 VAL H . . . . 1 1 58 58 VAL N . . . 4.07 . . . . . . . . . . . . . . 6444 1 39 1DHN . 1 1 59 59 PHE H . . . . 1 1 59 59 PHE N . . . -2.44 . . . . . . . . . . . . . . 6444 1 40 1DHN . 1 1 60 60 ALA H . . . . 1 1 60 60 ALA N . . . 5.69 . . . . . . . . . . . . . . 6444 1 41 1DHN . 1 1 61 61 ARG H . . . . 1 1 61 61 ARG N . . . 2.44 . . . . . . . . . . . . . . 6444 1 42 1DHN . 1 1 62 62 GLY H . . . . 1 1 62 62 GLY N . . . -2.85 . . . . . . . . . . . . . . 6444 1 43 1DHN . 1 1 63 63 ALA H . . . . 1 1 63 63 ALA N . . . 13.02 . . . . . . . . . . . . . . 6444 1 44 1DHN . 1 1 67 67 ASP H . . . . 1 1 67 67 ASP N . . . 9.36 . . . . . . . . . . . . . . 6444 1 45 1DHN . 1 1 69 69 ALA H . . . . 1 1 69 69 ALA N . . . -4.07 . . . . . . . . . . . . . . 6444 1 46 1DHN . 1 1 72 72 GLY H . . . . 1 1 72 72 GLY N . . . -14.25 . . . . . . . . . . . . . . 6444 1 47 1DHN . 1 1 74 74 GLY H . . . . 1 1 74 74 GLY N . . . -13.42 . . . . . . . . . . . . . . 6444 1 48 1DHN . 1 1 75 75 GLY H . . . . 1 1 75 75 GLY N . . . -7.73 . . . . . . . . . . . . . . 6444 1 49 1DHN . 1 1 76 76 ILE H . . . . 1 1 76 76 ILE N . . . 7.32 . . . . . . . . . . . . . . 6444 1 50 1DHN . 1 1 77 77 LEU H . . . . 1 1 77 77 LEU N . . . 15.47 . . . . . . . . . . . . . . 6444 1 51 1DHN . 1 1 78 78 ALA H . . . . 1 1 78 78 ALA N . . . 0.00 . . . . . . . . . . . . . . 6444 1 52 1DHN . 1 1 79 79 HIS H . . . . 1 1 79 79 HIS N . . . -2.85 . . . . . . . . . . . . . . 6444 1 53 1DHN . 1 1 82 82 GLY H . . . . 1 1 82 82 GLY N . . . -7.74 . . . . . . . . . . . . . . 6444 1 54 1DHN . 1 1 84 84 GLY H . . . . 1 1 84 84 GLY N . . . -1.62 . . . . . . . . . . . . . . 6444 1 55 1DHN . 1 1 85 85 SER H . . . . 1 1 85 85 SER N . . . 0.81 . . . . . . . . . . . . . . 6444 1 56 1DHN . 1 1 86 86 GLY H . . . . 1 1 86 86 GLY N . . . -12.61 . . . . . . . . . . . . . . 6444 1 57 1DHN . 1 1 87 87 ILE H . . . . 1 1 87 87 ILE N . . . 1.63 . . . . . . . . . . . . . . 6444 1 58 1DHN . 1 1 88 88 GLY H . . . . 1 1 88 88 GLY N . . . -7.73 . . . . . . . . . . . . . . 6444 1 59 1DHN . 1 1 89 89 GLY H . . . . 1 1 89 89 GLY N . . . -7.74 . . . . . . . . . . . . . . 6444 1 60 1DHN . 1 1 90 90 ASP H . . . . 1 1 90 90 ASP N . . . -3.25 . . . . . . . . . . . . . . 6444 1 61 1DHN . 1 1 91 91 ALA H . . . . 1 1 91 91 ALA N . . . -5.29 . . . . . . . . . . . . . . 6444 1 62 1DHN . 1 1 92 92 HIS H . . . . 1 1 92 92 HIS N . . . 2.44 . . . . . . . . . . . . . . 6444 1 63 1DHN . 1 1 93 93 PHE H . . . . 1 1 93 93 PHE N . . . -3.25 . . . . . . . . . . . . . . 6444 1 64 1DHN . 1 1 95 95 GLU H . . . . 1 1 95 95 GLU N . . . -3.26 . . . . . . . . . . . . . . 6444 1 65 1DHN . 1 1 97 97 GLU H . . . . 1 1 97 97 GLU N . . . -2.85 . . . . . . . . . . . . . . 6444 1 66 1DHN . 1 1 98 98 PHE H . . . . 1 1 98 98 PHE N . . . 1.62 . . . . . . . . . . . . . . 6444 1 67 1DHN . 1 1 99 99 TRP H . . . . 1 1 99 99 TRP N . . . -10.58 . . . . . . . . . . . . . . 6444 1 68 1DHN . 1 1 100 100 THR H . . . . 1 1 100 100 THR N . . . -2.85 . . . . . . . . . . . . . . 6444 1 69 1DHN . 1 1 101 101 THR H . . . . 1 1 101 101 THR N . . . -1.62 . . . . . . . . . . . . . . 6444 1 70 1DHN . 1 1 105 105 GLY H . . . . 1 1 105 105 GLY N . . . 0.41 . . . . . . . . . . . . . . 6444 1 71 1DHN . 1 1 106 106 THR H . . . . 1 1 106 106 THR N . . . 7.53 . . . . . . . . . . . . . . 6444 1 72 1DHN . 1 1 107 107 ASN H . . . . 1 1 107 107 ASN N . . . -2.44 . . . . . . . . . . . . . . 6444 1 73 1DHN . 1 1 108 108 LEU H . . . . 1 1 108 108 LEU N . . . 7.32 . . . . . . . . . . . . . . 6444 1 74 1DHN . 1 1 109 109 PHE H . . . . 1 1 109 109 PHE N . . . 2.44 . . . . . . . . . . . . . . 6444 1 75 1DHN . 1 1 111 111 THR H . . . . 1 1 111 111 THR N . . . 7.32 . . . . . . . . . . . . . . 6444 1 76 1DHN . 1 1 112 112 ALA H . . . . 1 1 112 112 ALA N . . . 0.00 . . . . . . . . . . . . . . 6444 1 77 1DHN . 1 1 113 113 VAL H . . . . 1 1 113 113 VAL N . . . -2.85 . . . . . . . . . . . . . . 6444 1 78 1DHN . 1 1 114 114 HIS H . . . . 1 1 114 114 HIS N . . . 5.29 . . . . . . . . . . . . . . 6444 1 79 1DHN . 1 1 115 115 GLU H . . . . 1 1 115 115 GLU N . . . 3.46 . . . . . . . . . . . . . . 6444 1 80 1DHN . 1 1 116 116 ILE H . . . . 1 1 116 116 ILE N . . . -2.45 . . . . . . . . . . . . . . 6444 1 81 1DHN . 1 1 117 117 GLY H . . . . 1 1 117 117 GLY N . . . -3.66 . . . . . . . . . . . . . . 6444 1 82 1DHN . 1 1 118 118 HIS H . . . . 1 1 118 118 HIS N . . . 5.69 . . . . . . . . . . . . . . 6444 1 83 1DHN . 1 1 119 119 SER H . . . . 1 1 119 119 SER N . . . -1.63 . . . . . . . . . . . . . . 6444 1 84 1DHN . 1 1 120 120 LEU H . . . . 1 1 120 120 LEU N . . . -11.80 . . . . . . . . . . . . . . 6444 1 85 1DHN . 1 1 122 122 LEU H . . . . 1 1 122 122 LEU N . . . 4.88 . . . . . . . . . . . . . . 6444 1 86 1DHN . 1 1 124 124 HIS H . . . . 1 1 124 124 HIS N . . . -0.61 . . . . . . . . . . . . . . 6444 1 87 1DHN . 1 1 125 125 SER H . . . . 1 1 125 125 SER N . . . 10.17 . . . . . . . . . . . . . . 6444 1 88 1DHN . 1 1 126 126 SER H . . . . 1 1 126 126 SER N . . . 4.88 . . . . . . . . . . . . . . 6444 1 89 1DHN . 1 1 129 129 LYS H . . . . 1 1 129 129 LYS N . . . 12.40 . . . . . . . . . . . . . . 6444 1 90 1DHN . 1 1 131 131 VAL H . . . . 1 1 131 131 VAL N . . . -3.25 . . . . . . . . . . . . . . 6444 1 91 1DHN . 1 1 132 132 MET H . . . . 1 1 132 132 MET N . . . 13.42 . . . . . . . . . . . . . . 6444 1 92 1DHN . 1 1 133 133 PHE H . . . . 1 1 133 133 PHE N . . . -2.45 . . . . . . . . . . . . . . 6444 1 93 1DHN . 1 1 135 135 THR H . . . . 1 1 135 135 THR N . . . 2.04 . . . . . . . . . . . . . . 6444 1 94 1DHN . 1 1 136 136 TYR H . . . . 1 1 136 136 TYR N . . . 1.63 . . . . . . . . . . . . . . 6444 1 95 1DHN . 1 1 137 137 LYS H . . . . 1 1 137 137 LYS N . . . -8.58 . . . . . . . . . . . . . . 6444 1 96 1DHN . 1 1 138 138 TYR H . . . . 1 1 138 138 TYR N . . . -6.51 . . . . . . . . . . . . . . 6444 1 97 1DHN . 1 1 139 139 VAL H . . . . 1 1 139 139 VAL N . . . -2.85 . . . . . . . . . . . . . . 6444 1 98 1DHN . 1 1 140 140 ASP H . . . . 1 1 140 140 ASP N . . . -2.85 . . . . . . . . . . . . . . 6444 1 99 1DHN . 1 1 141 141 ILE H . . . . 1 1 141 141 ILE N . . . 12.61 . . . . . . . . . . . . . . 6444 1 100 1DHN . 1 1 142 142 ASN H . . . . 1 1 142 142 ASN N . . . -2.85 . . . . . . . . . . . . . . 6444 1 101 1DHN . 1 1 143 143 THR H . . . . 1 1 143 143 THR N . . . 4.07 . . . . . . . . . . . . . . 6444 1 102 1DHN . 1 1 144 144 PHE H . . . . 1 1 144 144 PHE N . . . -2.03 . . . . . . . . . . . . . . 6444 1 103 1DHN . 1 1 147 147 SER H . . . . 1 1 147 147 SER N . . . 0.41 . . . . . . . . . . . . . . 6444 1 104 1DHN . 1 1 148 148 ALA H . . . . 1 1 148 148 ALA N . . . -5.29 . . . . . . . . . . . . . . 6444 1 105 1DHN . 1 1 149 149 ASP H . . . . 1 1 149 149 ASP N . . . -8.96 . . . . . . . . . . . . . . 6444 1 106 1DHN . 1 1 150 150 ASP H . . . . 1 1 150 150 ASP N . . . -4.07 . . . . . . . . . . . . . . 6444 1 107 1DHN . 1 1 151 151 ILE H . . . . 1 1 151 151 ILE N . . . -6.51 . . . . . . . . . . . . . . 6444 1 108 1DHN . 1 1 153 153 GLY H . . . . 1 1 153 153 GLY N . . . -4.47 . . . . . . . . . . . . . . 6444 1 109 1DHN . 1 1 155 155 GLN H . . . . 1 1 155 155 GLN N . . . -3.26 . . . . . . . . . . . . . . 6444 1 110 1DHN . 1 1 156 156 SER H . . . . 1 1 156 156 SER N . . . -6.92 . . . . . . . . . . . . . . 6444 1 111 1DHN . 1 1 157 157 LEU H . . . . 1 1 157 157 LEU N . . . -4.88 . . . . . . . . . . . . . . 6444 1 stop_ save_