data_5981 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5981 _Entry.Title ; 1H, 15N and 13C resonance assignments of human dihydrofolate reductase in its complex with trimethoprim and NADPH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-10-23 _Entry.Accession_date 2003-10-23 _Entry.Last_release_date 2006-01-19 _Entry.Original_release_date 2006-01-19 _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 Nadezhda Kovalevskaya . V. . 5981 2 Vladimir Polshakov . I. . 5981 3 Berry Birdsall . . . 5981 4 Alan Bradbury . F. . 5981 5 Thomas Frenkiel . A. . 5981 6 James Feeney . . . 5981 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5981 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1146 5981 '13C chemical shifts' 706 5981 '15N chemical shifts' 204 5981 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 . . 2006-01-19 2003-10-23 original author . 5981 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5981 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16222560 _Citation.Full_citation . _Citation.Title ; Solution structure of human dihydrofolate reductase in its complex with trimethoprim and NADPH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 33 _Citation.Journal_issue 1 _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 69 _Citation.Page_last 72 _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 Nadezhda Kovalevskaya . V. . 5981 1 2 Yegor Smurnyy . D. . 5981 1 3 Vladimir Polshakov . I. . 5981 1 4 Berry Birdsall . . . 5981 1 5 Alan Bradbury . F. . 5981 1 6 Thomas Frenkiel . A. . 5981 1 7 James Feeney . . . 5981 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Dihydrofolate reductase' 5981 1 Trimethoprim 5981 1 'Protein-ligand interactions' 5981 1 'Co-operative binding' 5981 1 'NMR resonance assignments' 5981 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DHFR-trimethoprim-NADPH _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DHFR-trimethoprim-NADPH _Assembly.Entry_ID 5981 _Assembly.ID 1 _Assembly.Name 'ternary complex of human DHFR with trimethoprim and NADPH' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.5.1.3 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5981 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 'dihydrofolate reductase' 1 $DHFR . . . native . . . . . 5981 1 2 trimethoprim 3 $TOP . . . native . . . . . 5981 1 3 NADPH 2 $NAP . . . native . . . . . 5981 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1LUD . . . . . 'Analogous ternary complex of L.casei DHFR.' 5981 1 . PDB 1KMV . . . . . ; X-ray structure of the ternary comlex of human DHFR with NADPH and inhibitor SRI9662 (antifolate). ; 5981 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ternary complex of human DHFR with trimethoprim and NADPH' system 5981 1 DHFR abbreviation 5981 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 5981 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Dihydrofolate reductase' _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 ; VGSLNCIVAVSQNMGIGKNG DLPWPPLRNEFRYFQRMTTT SSVEGKQNLVIMGKKTWFSI PEKNRPLKGRINLVLSRELK EPPQGAHFLSRSLDDALKLT EQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQ DFESDTFFPEIDLEKYKLLP EYPGVLSDVQEEKGIKYKFE VYEKND ; _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 186 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17096 . DHFR . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 2 no BMRB 19563 . DHFR . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 3 no BMRB 19564 . DHFR . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 4 no BMRB 19565 . DHFR . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 5 no BMRB 19566 . DHFR . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 6 no BMRB 19567 . DHFR . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 7 no BMRB 7195 . DHFR . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 8 no PDB 1BOZ . "Structure-Based Design And Synthesis Of Lipophilic 2,4- Diamino-6-Substituted Quinazolines And Their Evaluation As Inhibitors O" . . . . . 100.00 186 99.46 99.46 4.23e-132 . . . . 5981 1 9 no PDB 1DHF . "Crystal Structures Of Recombinant Human Dihydrofolate Reductase Complexed With Folate And 5-Deazofolate" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 10 no PDB 1DLR . "Methotrexate-Resistant Variants Of Human Dihydrofolate Reductase With Substitution Of Leucine 22: Kinetics, Crystallography And" . . . . . 100.00 186 99.46 99.46 6.96e-133 . . . . 5981 1 11 no PDB 1DLS . "Methotrexate-Resistant Variants Of Human Dihydrofolate Reductase With Substitution Of Leucine 22: Kinetics, Crystallography And" . . . . . 100.00 186 99.46 99.46 8.47e-133 . . . . 5981 1 12 no PDB 1DRF . "Crystal Structure Of Human Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 13 no PDB 1HFP . "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" . . . . . 100.00 186 99.46 99.46 4.23e-132 . . . . 5981 1 14 no PDB 1HFQ . "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" . . . . . 100.00 186 99.46 99.46 1.62e-132 . . . . 5981 1 15 no PDB 1HFR . "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 16 no PDB 1KMS . "Human Dihydrofolate Reductase Complexed With Nadph And 6- ([5-Quinolylamino]methyl)-2,4-Diamino-5-Methylpyrido[2,3- D]pyrimidin" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 17 no PDB 1KMV . "Human Dihydrofolate Reductase Complexed With Nadph And (Z)- 6-(2-[2,5-Dimethoxyphenyl]ethen-1-Yl)-2,4-Diamino-5- Methylpyrido[2" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 18 no PDB 1MVS . "Analysis Of Two Polymorphic Forms Of A Pyrido[2,3- D]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex With Human Dihy" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 19 no PDB 1MVT . "Analysis Of Two Polymorphic Forms Of A Pyrido[2,3- D]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex With Human Dihy" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 20 no PDB 1OHJ . "Human Dihydrofolate Reductase, Monoclinic (P21) Crystal Form" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 21 no PDB 1OHK . "Human Dihydrofolate Reductase, Orthorhombic (P21 21 21) Crystal Form" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 22 no PDB 1PD8 . "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-n-methylanilino Pyridopyrimidine Antifolate Complex With Hu" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 23 no PDB 1PD9 . "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex With Hu" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 24 no PDB 1PDB . "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex With Hu" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 25 no PDB 1S3U . "Structure Determination Of Tetrahydroquinazoline Antifolates In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 26 no PDB 1S3V . "Structure Determination Of Tetrahydroquinazoline Antifolates In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 27 no PDB 1S3W . "Structure Determination Of Tetrahydroquinazoline Antifoaltes In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 28 no PDB 1U71 . "Understanding The Role Of Leu22 Variants In Methotrexate Resistance: Comparison Of Wild-type And Leu22arg Variant Mouse And Hum" . . . . . 100.00 186 99.46 99.46 9.66e-133 . . . . 5981 1 29 no PDB 1U72 . "Understanding The Role Of Leu22 Variants In Methotrexate Resistance: Comparison Of Wild-Type And Leu22arg Variant Mouse And Hum" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 30 no PDB 1YHO . "Solution Structure Of Human Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 25 Structures" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 31 no PDB 2C2S . "Human Dihydrofolate Reductase Complexed With Nadph And 2,4- Diamino-5-(1-O-Carboranylmethyl)-6-Methylpyrimidine, A Novel Boron " . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 32 no PDB 2C2T . "Human Dihydrofolate Reductase Complexed With Nadph And 2,4- Diamino-5-((7,8-Dicarbaundecaboran-7-Yl)methyl)-6- Methylpyrimidine" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 33 no PDB 2DHF . "Crystal Structures Of Recombinant Human Dihydrofolate Reductase Complexed With Folate And 5-Deazofolate" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 34 no PDB 2W3A . "Human Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 35 no PDB 2W3B . "Human Dihydrofolate Reductase Complexed With Nadph And A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5-" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 36 no PDB 2W3M . "Human Dihydrofolate Reductase Complexed With Nadph And Folate" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 37 no PDB 3EIG . "Crystal Structure Of A Methotrexate-Resistant Mutant Of Human Dihydrofolate Reductase" . . . . . 100.00 186 98.92 99.46 8.90e-132 . . . . 5981 1 38 no PDB 3F8Y . "Correlations Of Human Dihydrofolate Reductase With Structural Data For Human Active Site Mutant Enzyme Complexes" . . . . . 100.00 187 99.46 100.00 4.60e-133 . . . . 5981 1 39 no PDB 3F8Z . "Human Dihydrofolate Reductase Structural Data With Active Site Mutant Enzyme Complexes" . . . . . 100.00 187 98.92 99.46 3.33e-132 . . . . 5981 1 40 no PDB 3F91 . "Structural Data For Human Active Site Mutant Enzyme Complexes" . . . . . 100.00 187 98.92 98.92 1.54e-131 . . . . 5981 1 41 no PDB 3FS6 . "Correlations Of Inhibitor Kinetics For Pneumocystis Jirovecii And Human Dihydrofolate Reductase With Structural Data For Human " . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 42 no PDB 3GHC . "Design, Synthesis, And X-Ray Crystal Structure Of Classical And Nonclassical 2-Amino-4-Oxo-5-Substituted-6-Thieno[2,3- D]pyrimi" . . . . . 100.00 186 98.92 99.46 3.40e-132 . . . . 5981 1 43 no PDB 3GHV . "Human Dihydrofolate Reductase Q35kN64F DOUBLE MUTANT INHIBITOR Complex" . . . . . 100.00 186 98.92 99.46 1.50e-131 . . . . 5981 1 44 no PDB 3GHW . "Human Dihydrofolate Reductase Inhibitor Complex" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 45 no PDB 3GI2 . "Human Dihydrofolate Reductase Q35k Mutant Inhibitor Complex" . . . . . 100.00 187 99.46 100.00 4.60e-133 . . . . 5981 1 46 no PDB 3GYF . "Human Dhfr With Z-Isomer In Orthorhombic Lattice" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 47 no PDB 3L3R . "Structural, Computational And Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii And" . . . . . 100.00 186 99.46 100.00 5.12e-133 . . . . 5981 1 48 no PDB 3N0H . "Hdhfr Double Mutant Q35sN64F TRIMETHOPRIM BINARY COMPLEX" . . . . . 100.00 186 98.92 98.92 2.02e-131 . . . . 5981 1 49 no PDB 3NTZ . "Design, Synthesis, Biological Evaluation And X-Ray Crystal Structures Of Novel Classical 6,5,6-Tricyclicbenzo[4,5]thieno[2,3-D]" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 50 no PDB 3NU0 . "Design, Synthesis, Biological Evaluation And X-ray Crystal Structure Of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]p" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 51 no PDB 3NXO . "Perferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" . . . . . 100.00 186 99.46 100.00 2.90e-133 . . . . 5981 1 52 no PDB 3NXR . "Perferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 53 no PDB 3NXT . "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E-And Z-Isomers Of A Se" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 54 no PDB 3NXV . "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 55 no PDB 3NXX . "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 56 no PDB 3NXY . "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alernate Binding Modes Observed Fro The E- And Z-Isomers Of A Se" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 57 no PDB 3NZD . "Structural Analysis Of Pneumocystis Carinii And Human Dhfr Complexes With Nadph And A Series Of Five 5-(Omega-Carboxy(Alkyloxy(" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 58 no PDB 3OAF . "Structural And Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii And Human Dihydrof" . . . . . 100.00 186 98.92 98.92 2.02e-131 . . . . 5981 1 59 no PDB 3S3V . "Human Dihydrofolate Reductase Q35kN64F DOUBLE MUTANT BINARY COMPLEX With Trimethoprim" . . . . . 100.00 186 98.92 99.46 1.50e-131 . . . . 5981 1 60 no PDB 3S7A . "Human Dihydrofolate Reductase Binary Complex With Pt684" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 61 no PDB 4DDR . "Human Dihydrofolate Reductase Complexed With Nadph And P218" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 62 no PDB 4G95 . "Hdhfr-oag Binary Complex" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 63 no PDB 4KAK . "Crystal Structure Of Human Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridine-4-yl)pheny" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 64 no PDB 4KBN . "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3-(3,5- Pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 65 no PDB 4KD7 . "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidi" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 66 no PDB 4KEB . "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 67 no PDB 4KFJ . "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-" . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 68 no PDB 4M6J . "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadph" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 69 no PDB 4M6K . "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadp+ And Folate" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 70 no PDB 4M6L . "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadp+ And 5,10-dideazatetrahydrofolic Acid" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 71 no DBJ BAG35526 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 72 no DBJ BAG56693 . "unnamed protein product [Homo sapiens]" . . . . . 72.58 135 100.00 100.00 3.13e-92 . . . . 5981 1 73 no DBJ BAG59770 . "unnamed protein product [Homo sapiens]" . . . . . 65.59 129 100.00 100.00 1.14e-82 . . . . 5981 1 74 no DBJ BAJ20267 . "dihydrofolate reductase [synthetic construct]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 75 no EMBL CAA23765 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 76 no EMBL CAA25409 . "dihydrofolate reductase [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 77 no GB AAA58484 . "dihydrofolate reductase (EC 1.5.1.3) [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 78 no GB AAA58485 . "dihydrofolate reductase [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 79 no GB AAH00192 . "Dihydrofolate reductase [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 80 no GB AAH03584 . "DHFR protein [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 81 no GB AAH70280 . "Dihydrofolate reductase [Homo sapiens]" . . . . . 100.00 187 99.46 100.00 3.78e-133 . . . . 5981 1 82 no PRF 0905195A . reductase,dihydrofolate . . . . . 100.00 186 100.00 100.00 1.10e-133 . . . . 5981 1 83 no PRF 0906214A . reductase,dihydrofolate . . . . . 100.00 186 98.39 99.46 9.09e-132 . . . . 5981 1 84 no REF NP_000782 . "dihydrofolate reductase isoform 1 [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 85 no REF NP_001277283 . "dihydrofolate reductase isoform 2 [Homo sapiens]" . . . . . 72.58 135 100.00 100.00 3.13e-92 . . . . 5981 1 86 no REF NP_001277286 . "dihydrofolate reductase isoform 3 [Homo sapiens]" . . . . . 65.59 129 100.00 100.00 1.14e-82 . . . . 5981 1 87 no REF XP_001099963 . "PREDICTED: dihydrofolate reductase, partial [Macaca mulatta]" . . . . . 100.00 207 97.31 98.39 2.64e-130 . . . . 5981 1 88 no REF XP_001110551 . "PREDICTED: dihydrofolate reductase [Macaca mulatta]" . . . . . 100.00 262 97.85 98.92 2.77e-131 . . . . 5981 1 89 no SP P00374 . "RecName: Full=Dihydrofolate reductase [Homo sapiens]" . . . . . 100.00 187 100.00 100.00 1.19e-133 . . . . 5981 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Dihydrofolate reductase' common 5981 1 DHFR abbreviation 5981 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 . VAL . 5981 1 2 . GLY . 5981 1 3 . SER . 5981 1 4 . LEU . 5981 1 5 . ASN . 5981 1 6 . CYS . 5981 1 7 . ILE . 5981 1 8 . VAL . 5981 1 9 . ALA . 5981 1 10 . VAL . 5981 1 11 . SER . 5981 1 12 . GLN . 5981 1 13 . ASN . 5981 1 14 . MET . 5981 1 15 . GLY . 5981 1 16 . ILE . 5981 1 17 . GLY . 5981 1 18 . LYS . 5981 1 19 . ASN . 5981 1 20 . GLY . 5981 1 21 . ASP . 5981 1 22 . LEU . 5981 1 23 . PRO . 5981 1 24 . TRP . 5981 1 25 . PRO . 5981 1 26 . PRO . 5981 1 27 . LEU . 5981 1 28 . ARG . 5981 1 29 . ASN . 5981 1 30 . GLU . 5981 1 31 . PHE . 5981 1 32 . ARG . 5981 1 33 . TYR . 5981 1 34 . PHE . 5981 1 35 . GLN . 5981 1 36 . ARG . 5981 1 37 . MET . 5981 1 38 . THR . 5981 1 39 . THR . 5981 1 40 . THR . 5981 1 41 . SER . 5981 1 42 . SER . 5981 1 43 . VAL . 5981 1 44 . GLU . 5981 1 45 . GLY . 5981 1 46 . LYS . 5981 1 47 . GLN . 5981 1 48 . ASN . 5981 1 49 . LEU . 5981 1 50 . VAL . 5981 1 51 . ILE . 5981 1 52 . MET . 5981 1 53 . GLY . 5981 1 54 . LYS . 5981 1 55 . LYS . 5981 1 56 . THR . 5981 1 57 . TRP . 5981 1 58 . PHE . 5981 1 59 . SER . 5981 1 60 . ILE . 5981 1 61 . PRO . 5981 1 62 . GLU . 5981 1 63 . LYS . 5981 1 64 . ASN . 5981 1 65 . ARG . 5981 1 66 . PRO . 5981 1 67 . LEU . 5981 1 68 . LYS . 5981 1 69 . GLY . 5981 1 70 . ARG . 5981 1 71 . ILE . 5981 1 72 . ASN . 5981 1 73 . LEU . 5981 1 74 . VAL . 5981 1 75 . LEU . 5981 1 76 . SER . 5981 1 77 . ARG . 5981 1 78 . GLU . 5981 1 79 . LEU . 5981 1 80 . LYS . 5981 1 81 . GLU . 5981 1 82 . PRO . 5981 1 83 . PRO . 5981 1 84 . GLN . 5981 1 85 . GLY . 5981 1 86 . ALA . 5981 1 87 . HIS . 5981 1 88 . PHE . 5981 1 89 . LEU . 5981 1 90 . SER . 5981 1 91 . ARG . 5981 1 92 . SER . 5981 1 93 . LEU . 5981 1 94 . ASP . 5981 1 95 . ASP . 5981 1 96 . ALA . 5981 1 97 . LEU . 5981 1 98 . LYS . 5981 1 99 . LEU . 5981 1 100 . THR . 5981 1 101 . GLU . 5981 1 102 . GLN . 5981 1 103 . PRO . 5981 1 104 . GLU . 5981 1 105 . LEU . 5981 1 106 . ALA . 5981 1 107 . ASN . 5981 1 108 . LYS . 5981 1 109 . VAL . 5981 1 110 . ASP . 5981 1 111 . MET . 5981 1 112 . VAL . 5981 1 113 . TRP . 5981 1 114 . ILE . 5981 1 115 . VAL . 5981 1 116 . GLY . 5981 1 117 . GLY . 5981 1 118 . SER . 5981 1 119 . SER . 5981 1 120 . VAL . 5981 1 121 . TYR . 5981 1 122 . LYS . 5981 1 123 . GLU . 5981 1 124 . ALA . 5981 1 125 . MET . 5981 1 126 . ASN . 5981 1 127 . HIS . 5981 1 128 . PRO . 5981 1 129 . GLY . 5981 1 130 . HIS . 5981 1 131 . LEU . 5981 1 132 . LYS . 5981 1 133 . LEU . 5981 1 134 . PHE . 5981 1 135 . VAL . 5981 1 136 . THR . 5981 1 137 . ARG . 5981 1 138 . ILE . 5981 1 139 . MET . 5981 1 140 . GLN . 5981 1 141 . ASP . 5981 1 142 . PHE . 5981 1 143 . GLU . 5981 1 144 . SER . 5981 1 145 . ASP . 5981 1 146 . THR . 5981 1 147 . PHE . 5981 1 148 . PHE . 5981 1 149 . PRO . 5981 1 150 . GLU . 5981 1 151 . ILE . 5981 1 152 . ASP . 5981 1 153 . LEU . 5981 1 154 . GLU . 5981 1 155 . LYS . 5981 1 156 . TYR . 5981 1 157 . LYS . 5981 1 158 . LEU . 5981 1 159 . LEU . 5981 1 160 . PRO . 5981 1 161 . GLU . 5981 1 162 . TYR . 5981 1 163 . PRO . 5981 1 164 . GLY . 5981 1 165 . VAL . 5981 1 166 . LEU . 5981 1 167 . SER . 5981 1 168 . ASP . 5981 1 169 . VAL . 5981 1 170 . GLN . 5981 1 171 . GLU . 5981 1 172 . GLU . 5981 1 173 . LYS . 5981 1 174 . GLY . 5981 1 175 . ILE . 5981 1 176 . LYS . 5981 1 177 . TYR . 5981 1 178 . LYS . 5981 1 179 . PHE . 5981 1 180 . GLU . 5981 1 181 . VAL . 5981 1 182 . TYR . 5981 1 183 . GLU . 5981 1 184 . LYS . 5981 1 185 . ASN . 5981 1 186 . ASP . 5981 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 . VAL 1 1 5981 1 . GLY 2 2 5981 1 . SER 3 3 5981 1 . LEU 4 4 5981 1 . ASN 5 5 5981 1 . CYS 6 6 5981 1 . ILE 7 7 5981 1 . VAL 8 8 5981 1 . ALA 9 9 5981 1 . VAL 10 10 5981 1 . SER 11 11 5981 1 . GLN 12 12 5981 1 . ASN 13 13 5981 1 . MET 14 14 5981 1 . GLY 15 15 5981 1 . ILE 16 16 5981 1 . GLY 17 17 5981 1 . LYS 18 18 5981 1 . ASN 19 19 5981 1 . GLY 20 20 5981 1 . ASP 21 21 5981 1 . LEU 22 22 5981 1 . PRO 23 23 5981 1 . TRP 24 24 5981 1 . PRO 25 25 5981 1 . PRO 26 26 5981 1 . LEU 27 27 5981 1 . ARG 28 28 5981 1 . ASN 29 29 5981 1 . GLU 30 30 5981 1 . PHE 31 31 5981 1 . ARG 32 32 5981 1 . TYR 33 33 5981 1 . PHE 34 34 5981 1 . GLN 35 35 5981 1 . ARG 36 36 5981 1 . MET 37 37 5981 1 . THR 38 38 5981 1 . THR 39 39 5981 1 . THR 40 40 5981 1 . SER 41 41 5981 1 . SER 42 42 5981 1 . VAL 43 43 5981 1 . GLU 44 44 5981 1 . GLY 45 45 5981 1 . LYS 46 46 5981 1 . GLN 47 47 5981 1 . ASN 48 48 5981 1 . LEU 49 49 5981 1 . VAL 50 50 5981 1 . ILE 51 51 5981 1 . MET 52 52 5981 1 . GLY 53 53 5981 1 . LYS 54 54 5981 1 . LYS 55 55 5981 1 . THR 56 56 5981 1 . TRP 57 57 5981 1 . PHE 58 58 5981 1 . SER 59 59 5981 1 . ILE 60 60 5981 1 . PRO 61 61 5981 1 . GLU 62 62 5981 1 . LYS 63 63 5981 1 . ASN 64 64 5981 1 . ARG 65 65 5981 1 . PRO 66 66 5981 1 . LEU 67 67 5981 1 . LYS 68 68 5981 1 . GLY 69 69 5981 1 . ARG 70 70 5981 1 . ILE 71 71 5981 1 . ASN 72 72 5981 1 . LEU 73 73 5981 1 . VAL 74 74 5981 1 . LEU 75 75 5981 1 . SER 76 76 5981 1 . ARG 77 77 5981 1 . GLU 78 78 5981 1 . LEU 79 79 5981 1 . LYS 80 80 5981 1 . GLU 81 81 5981 1 . PRO 82 82 5981 1 . PRO 83 83 5981 1 . GLN 84 84 5981 1 . GLY 85 85 5981 1 . ALA 86 86 5981 1 . HIS 87 87 5981 1 . PHE 88 88 5981 1 . LEU 89 89 5981 1 . SER 90 90 5981 1 . ARG 91 91 5981 1 . SER 92 92 5981 1 . LEU 93 93 5981 1 . ASP 94 94 5981 1 . ASP 95 95 5981 1 . ALA 96 96 5981 1 . LEU 97 97 5981 1 . LYS 98 98 5981 1 . LEU 99 99 5981 1 . THR 100 100 5981 1 . GLU 101 101 5981 1 . GLN 102 102 5981 1 . PRO 103 103 5981 1 . GLU 104 104 5981 1 . LEU 105 105 5981 1 . ALA 106 106 5981 1 . ASN 107 107 5981 1 . LYS 108 108 5981 1 . VAL 109 109 5981 1 . ASP 110 110 5981 1 . MET 111 111 5981 1 . VAL 112 112 5981 1 . TRP 113 113 5981 1 . ILE 114 114 5981 1 . VAL 115 115 5981 1 . GLY 116 116 5981 1 . GLY 117 117 5981 1 . SER 118 118 5981 1 . SER 119 119 5981 1 . VAL 120 120 5981 1 . TYR 121 121 5981 1 . LYS 122 122 5981 1 . GLU 123 123 5981 1 . ALA 124 124 5981 1 . MET 125 125 5981 1 . ASN 126 126 5981 1 . HIS 127 127 5981 1 . PRO 128 128 5981 1 . GLY 129 129 5981 1 . HIS 130 130 5981 1 . LEU 131 131 5981 1 . LYS 132 132 5981 1 . LEU 133 133 5981 1 . PHE 134 134 5981 1 . VAL 135 135 5981 1 . THR 136 136 5981 1 . ARG 137 137 5981 1 . ILE 138 138 5981 1 . MET 139 139 5981 1 . GLN 140 140 5981 1 . ASP 141 141 5981 1 . PHE 142 142 5981 1 . GLU 143 143 5981 1 . SER 144 144 5981 1 . ASP 145 145 5981 1 . THR 146 146 5981 1 . PHE 147 147 5981 1 . PHE 148 148 5981 1 . PRO 149 149 5981 1 . GLU 150 150 5981 1 . ILE 151 151 5981 1 . ASP 152 152 5981 1 . LEU 153 153 5981 1 . GLU 154 154 5981 1 . LYS 155 155 5981 1 . TYR 156 156 5981 1 . LYS 157 157 5981 1 . LEU 158 158 5981 1 . LEU 159 159 5981 1 . PRO 160 160 5981 1 . GLU 161 161 5981 1 . TYR 162 162 5981 1 . PRO 163 163 5981 1 . GLY 164 164 5981 1 . VAL 165 165 5981 1 . LEU 166 166 5981 1 . SER 167 167 5981 1 . ASP 168 168 5981 1 . VAL 169 169 5981 1 . GLN 170 170 5981 1 . GLU 171 171 5981 1 . GLU 172 172 5981 1 . LYS 173 173 5981 1 . GLY 174 174 5981 1 . ILE 175 175 5981 1 . LYS 176 176 5981 1 . TYR 177 177 5981 1 . LYS 178 178 5981 1 . PHE 179 179 5981 1 . GLU 180 180 5981 1 . VAL 181 181 5981 1 . TYR 182 182 5981 1 . GLU 183 183 5981 1 . LYS 184 184 5981 1 . ASN 185 185 5981 1 . ASP 186 186 5981 1 stop_ save_ save_NAP _Entity.Sf_category entity _Entity.Sf_framecode NAP _Entity.Entry_ID 5981 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NAP _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 NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _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 . NAP . 5981 2 stop_ save_ save_TOP _Entity.Sf_category entity _Entity.Sf_framecode TOP _Entity.Entry_ID 5981 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name TOP _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 TOP _Entity.Nonpolymer_comp_label $chem_comp_TOP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . TOP . 5981 3 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 5981 _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 $DHFR . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5981 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 5981 _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 $DHFR . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . plasmid . . . . . . 5981 1 2 3 $TOP . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . . . 5981 1 3 2 $NAP . vendor . . . . . . . . . . . . . . . . . . . . . . . . Aldrich . . . . 5981 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 5981 _Chem_comp.ID NAP _Chem_comp.Provenance . _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAP _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 '2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _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 1D4O _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 09:49:15 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 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 5981 NAP NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 5981 NAP c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5981 NAP c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 5981 NAP InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 5981 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 5981 NAP 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 '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5981 NAP 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 PA . PA . . P . . R 0 . . . . no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 5981 NAP O1A . O1A . . O . . N 0 . . . . no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 5981 NAP O2A . O2A . . O . . N 0 . . . . no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 5981 NAP O5B . O5B . . O . . N 0 . . . . no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 5981 NAP C5B . C5B . . C . . N 0 . . . . no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 5981 NAP C4B . C4B . . C . . R 0 . . . . no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 5981 NAP O4B . O4B . . O . . N 0 . . . . no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 5981 NAP C3B . C3B . . C . . R 0 . . . . no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 5981 NAP O3B . O3B . . O . . N 0 . . . . no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 5981 NAP C2B . C2B . . C . . R 0 . . . . no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 5981 NAP O2B . O2B . . O . . N 0 . . . . no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 5981 NAP C1B . C1B . . C . . R 0 . . . . no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 5981 NAP N9A . N9A . . N . . N 0 . . . . yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 5981 NAP C8A . C8A . . C . . N 0 . . . . yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 5981 NAP N7A . N7A . . N . . N 0 . . . . yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 5981 NAP C5A . C5A . . C . . N 0 . . . . yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 5981 NAP C6A . C6A . . C . . N 0 . . . . yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 5981 NAP N6A . N6A . . N . . N 0 . . . . no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 5981 NAP N1A . N1A . . N . . N 0 . . . . yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 5981 NAP C2A . C2A . . C . . N 0 . . . . yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 5981 NAP N3A . N3A . . N . . N 0 . . . . yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 5981 NAP C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 5981 NAP O3 . O3 . . O . . N 0 . . . . no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 5981 NAP PN . PN . . P . . N 0 . . . . no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 5981 NAP O1N . O1N . . O . . N 0 . . . . no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 5981 NAP O2N . O2N . . O . . N -1 . . . . no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 5981 NAP O5D . O5D . . O . . N 0 . . . . no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 5981 NAP C5D . C5D . . C . . N 0 . . . . no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 5981 NAP C4D . C4D . . C . . R 0 . . . . no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 5981 NAP O4D . O4D . . O . . N 0 . . . . no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 5981 NAP C3D . C3D . . C . . S 0 . . . . no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 5981 NAP O3D . O3D . . O . . N 0 . . . . no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 5981 NAP C2D . C2D . . C . . R 0 . . . . no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 5981 NAP O2D . O2D . . O . . N 0 . . . . no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 5981 NAP C1D . C1D . . C . . R 0 . . . . no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 5981 NAP N1N . N1N . . N . . N 1 . . . . yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 5981 NAP C2N . C2N . . C . . N 0 . . . . yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 5981 NAP C3N . C3N . . C . . N 0 . . . . yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 5981 NAP C7N . C7N . . C . . N 0 . . . . no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 5981 NAP O7N . O7N . . O . . N 0 . . . . no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 5981 NAP N7N . N7N . . N . . N 0 . . . . no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 5981 NAP C4N . C4N . . C . . N 0 . . . . yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 5981 NAP C5N . C5N . . C . . N 0 . . . . yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 5981 NAP C6N . C6N . . C . . N 0 . . . . yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 5981 NAP P2B . P2B . . P . . N 0 . . . . no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 5981 NAP O1X . O1X . . O . . N 0 . . . . no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 5981 NAP O2X . O2X . . O . . N 0 . . . . no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 5981 NAP O3X . O3X . . O . . N 0 . . . . no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 5981 NAP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 5981 NAP H51A . H51A . . H . . N 0 . . . . no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 5981 NAP H52A . H52A . . H . . N 0 . . . . no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 5981 NAP H4B . H4B . . H . . N 0 . . . . no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 5981 NAP H3B . H3B . . H . . N 0 . . . . no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 5981 NAP HO3A . HO3A . . H . . N 0 . . . . no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 5981 NAP H2B . H2B . . H . . N 0 . . . . no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 5981 NAP H1B . H1B . . H . . N 0 . . . . no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 5981 NAP H8A . H8A . . H . . N 0 . . . . no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 5981 NAP H61A . H61A . . H . . N 0 . . . . no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 5981 NAP H62A . H62A . . H . . N 0 . . . . no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 5981 NAP H2A . H2A . . H . . N 0 . . . . no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 5981 NAP H51N . H51N . . H . . N 0 . . . . no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 5981 NAP H52N . H52N . . H . . N 0 . . . . no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 5981 NAP H4D . H4D . . H . . N 0 . . . . no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 5981 NAP H3D . H3D . . H . . N 0 . . . . no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 5981 NAP HO3N . HO3N . . H . . N 0 . . . . no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 5981 NAP H2D . H2D . . H . . N 0 . . . . no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 5981 NAP HO2N . HO2N . . H . . N 0 . . . . no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 5981 NAP H1D . H1D . . H . . N 0 . . . . no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 5981 NAP H2N . H2N . . H . . N 0 . . . . no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 5981 NAP H71N . H71N . . H . . N 0 . . . . no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 5981 NAP H72N . H72N . . H . . N 0 . . . . no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 5981 NAP H4N . H4N . . H . . N 0 . . . . no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 5981 NAP H5N . H5N . . H . . N 0 . . . . no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 5981 NAP H6N . H6N . . H . . N 0 . . . . no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 5981 NAP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 5981 NAP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 5981 NAP 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 PA O1A no N 1 . 5981 NAP 2 . SING PA O2A no N 2 . 5981 NAP 3 . SING PA O5B no N 3 . 5981 NAP 4 . SING PA O3 no N 4 . 5981 NAP 5 . SING O2A HOA2 no N 5 . 5981 NAP 6 . SING O5B C5B no N 6 . 5981 NAP 7 . SING C5B C4B no N 7 . 5981 NAP 8 . SING C5B H51A no N 8 . 5981 NAP 9 . SING C5B H52A no N 9 . 5981 NAP 10 . SING C4B O4B no N 10 . 5981 NAP 11 . SING C4B C3B no N 11 . 5981 NAP 12 . SING C4B H4B no N 12 . 5981 NAP 13 . SING O4B C1B no N 13 . 5981 NAP 14 . SING C3B O3B no N 14 . 5981 NAP 15 . SING C3B C2B no N 15 . 5981 NAP 16 . SING C3B H3B no N 16 . 5981 NAP 17 . SING O3B HO3A no N 17 . 5981 NAP 18 . SING C2B O2B no N 18 . 5981 NAP 19 . SING C2B C1B no N 19 . 5981 NAP 20 . SING C2B H2B no N 20 . 5981 NAP 21 . SING O2B P2B no N 21 . 5981 NAP 22 . SING C1B N9A no N 22 . 5981 NAP 23 . SING C1B H1B no N 23 . 5981 NAP 24 . SING N9A C8A yes N 24 . 5981 NAP 25 . SING N9A C4A yes N 25 . 5981 NAP 26 . DOUB C8A N7A yes N 26 . 5981 NAP 27 . SING C8A H8A no N 27 . 5981 NAP 28 . SING N7A C5A yes N 28 . 5981 NAP 29 . SING C5A C6A yes N 29 . 5981 NAP 30 . DOUB C5A C4A yes N 30 . 5981 NAP 31 . SING C6A N6A no N 31 . 5981 NAP 32 . DOUB C6A N1A yes N 32 . 5981 NAP 33 . SING N6A H61A no N 33 . 5981 NAP 34 . SING N6A H62A no N 34 . 5981 NAP 35 . SING N1A C2A yes N 35 . 5981 NAP 36 . DOUB C2A N3A yes N 36 . 5981 NAP 37 . SING C2A H2A no N 37 . 5981 NAP 38 . SING N3A C4A yes N 38 . 5981 NAP 39 . SING O3 PN no N 39 . 5981 NAP 40 . DOUB PN O1N no N 40 . 5981 NAP 41 . SING PN O2N no N 41 . 5981 NAP 42 . SING PN O5D no N 42 . 5981 NAP 43 . SING O5D C5D no N 43 . 5981 NAP 44 . SING C5D C4D no N 44 . 5981 NAP 45 . SING C5D H51N no N 45 . 5981 NAP 46 . SING C5D H52N no N 46 . 5981 NAP 47 . SING C4D O4D no N 47 . 5981 NAP 48 . SING C4D C3D no N 48 . 5981 NAP 49 . SING C4D H4D no N 49 . 5981 NAP 50 . SING O4D C1D no N 50 . 5981 NAP 51 . SING C3D O3D no N 51 . 5981 NAP 52 . SING C3D C2D no N 52 . 5981 NAP 53 . SING C3D H3D no N 53 . 5981 NAP 54 . SING O3D HO3N no N 54 . 5981 NAP 55 . SING C2D O2D no N 55 . 5981 NAP 56 . SING C2D C1D no N 56 . 5981 NAP 57 . SING C2D H2D no N 57 . 5981 NAP 58 . SING O2D HO2N no N 58 . 5981 NAP 59 . SING C1D N1N no N 59 . 5981 NAP 60 . SING C1D H1D no N 60 . 5981 NAP 61 . SING N1N C2N yes N 61 . 5981 NAP 62 . DOUB N1N C6N yes N 62 . 5981 NAP 63 . DOUB C2N C3N yes N 63 . 5981 NAP 64 . SING C2N H2N no N 64 . 5981 NAP 65 . SING C3N C7N no N 65 . 5981 NAP 66 . SING C3N C4N yes N 66 . 5981 NAP 67 . DOUB C7N O7N no N 67 . 5981 NAP 68 . SING C7N N7N no N 68 . 5981 NAP 69 . SING N7N H71N no N 69 . 5981 NAP 70 . SING N7N H72N no N 70 . 5981 NAP 71 . DOUB C4N C5N yes N 71 . 5981 NAP 72 . SING C4N H4N no N 72 . 5981 NAP 73 . SING C5N C6N yes N 73 . 5981 NAP 74 . SING C5N H5N no N 74 . 5981 NAP 75 . SING C6N H6N no N 75 . 5981 NAP 76 . DOUB P2B O1X no N 76 . 5981 NAP 77 . SING P2B O2X no N 77 . 5981 NAP 78 . SING P2B O3X no N 78 . 5981 NAP 79 . SING O2X HOP2 no N 79 . 5981 NAP 80 . SING O3X HOP3 no N 80 . 5981 NAP stop_ save_ save_chem_comp_TOP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TOP _Chem_comp.Entry_ID 5981 _Chem_comp.ID TOP _Chem_comp.Provenance . _Chem_comp.Name TRIMETHOPRIM _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TOP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TOP _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 'C14 H18 N4 O3' _Chem_comp.Formula_weight 290.318 _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 1DYR _Chem_comp.Processing_site PDBE _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 09:51:22 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 n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 SMILES ACDLabs 10.04 5981 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 5981 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES CACTVS 3.341 5981 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5981 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES 'OpenEye OEToolkits' 1.5.0 5981 TOP InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) InChI InChI 1.03 5981 TOP IEDVJHCEMCRBQM-UHFFFAOYSA-N InChIKey InChI 1.03 5981 TOP 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 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 5981 TOP 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5981 TOP 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 . . . . 16.577 . 4.023 . -5.254 . -1.424 -0.480 2.568 1 . 5981 TOP N2 . N2 . . N . . N 0 . . . . yes no . . . . 15.914 . 2.958 . -4.788 . -1.498 0.402 3.552 2 . 5981 TOP C3 . C3 . . C . . N 0 . . . . yes no . . . . 16.103 . 2.647 . -3.538 . -0.401 0.909 4.097 3 . 5981 TOP N4 . N4 . . N . . N 0 . . . . no no . . . . 15.422 . 1.596 . -2.999 . -0.520 1.829 5.123 4 . 5981 TOP N5 . N5 . . N . . N 0 . . . . yes no . . . . 16.873 . 3.282 . -2.623 . 0.806 0.557 3.683 5 . 5981 TOP C6 . C6 . . C . . N 0 . . . . yes no . . . . 17.514 . 4.358 . -3.090 . 0.954 -0.328 2.702 6 . 5981 TOP N7 . N7 . . N . . N 0 . . . . no no . . . . 18.277 . 5.090 . -2.249 . 2.218 -0.694 2.271 7 . 5981 TOP C8 . C8 . . C . . N 0 . . . . yes no . . . . 17.353 . 4.769 . -4.403 . -0.183 -0.875 2.105 8 . 5981 TOP C9 . C9 . . C . . N 0 . . . . no no . . . . 18.101 . 6.012 . -4.909 . -0.061 -1.877 0.987 9 . 5981 TOP C10 . C10 . . C . . N 0 . . . . yes no . . . . 17.980 . 6.391 . -6.387 . -0.038 -1.155 -0.334 10 . 5981 TOP C11 . C11 . . C . . N 0 . . . . yes no . . . . 19.128 . 6.284 . -7.163 . 1.166 -0.748 -0.877 11 . 5981 TOP C12 . C12 . . C . . N 0 . . . . yes no . . . . 19.110 . 6.637 . -8.517 . 1.192 -0.083 -2.093 12 . 5981 TOP O13 . O13 . . O . . N 0 . . . . no no . . . . 20.213 . 6.499 . -9.320 . 2.377 0.316 -2.626 13 . 5981 TOP C14 . C14 . . C . . N 0 . . . . no no . . . . 21.464 . 6.362 . -8.690 . 3.398 -0.088 -1.711 14 . 5981 TOP C15 . C15 . . C . . N 0 . . . . yes no . . . . 17.905 . 7.114 . -9.067 . 0.003 0.179 -2.764 15 . 5981 TOP O16 . O16 . . O . . N 0 . . . . no no . . . . 17.827 . 7.494 . -10.423 . 0.024 0.833 -3.958 16 . 5981 TOP C17 . C17 . . C . . N 0 . . . . no no . . . . 16.651 . 6.953 . -10.933 . -0.085 2.227 -3.667 17 . 5981 TOP C18 . C18 . . C . . N 0 . . . . yes no . . . . 16.760 . 7.254 . -8.290 . -1.204 -0.235 -2.218 18 . 5981 TOP O19 . O19 . . O . . N 0 . . . . no no . . . . 15.630 . 7.745 . -8.949 . -2.370 0.014 -2.873 19 . 5981 TOP C20 . C20 . . C . . N 0 . . . . no no . . . . 14.648 . 8.167 . -7.997 . -3.420 -0.521 -2.067 20 . 5981 TOP C21 . C21 . . C . . N 0 . . . . yes no . . . . 16.772 . 6.898 . -6.932 . -1.221 -0.900 -1.001 21 . 5981 TOP H1 . H1 . . H . . N 0 . . . . no no . . . . 16.485 . 4.281 . -6.322 . -2.324 -0.887 2.131 22 . 5981 TOP HN41 . HN41 . . H . . N 0 . . . . no no . . . . 15.570 . 1.352 . -2.019 . -1.399 2.095 5.436 23 . 5981 TOP HN42 . HN42 . . H . . N 0 . . . . no no . . . . 15.594 . 0.768 . -3.570 . 0.274 2.208 5.530 24 . 5981 TOP HN71 . HN71 . . H . . N 0 . . . . no no . . . . 18.766 . 5.911 . -2.605 . 3.004 -0.304 2.685 25 . 5981 TOP HN72 . HN72 . . H . . N 0 . . . . no no . . . . 18.956 . 4.473 . -1.803 . 2.318 -1.341 1.554 26 . 5981 TOP H91 . H91 . . H . . N 0 . . . . no no . . . . 17.806 . 6.888 . -4.286 . -0.912 -2.558 1.015 27 . 5981 TOP H92 . H92 . . H . . N 0 . . . . no no . . . . 19.180 . 5.914 . -4.648 . 0.861 -2.445 1.107 28 . 5981 TOP H11 . H11 . . H . . N 0 . . . . no no . . . . 20.059 . 5.916 . -6.701 . 2.089 -0.949 -0.353 29 . 5981 TOP H141 . H141 . . H . . N 0 . . . . no no . . . . 22.360 . 6.249 . -9.342 . 4.372 0.212 -2.098 30 . 5981 TOP H142 . H142 . . H . . N 0 . . . . no no . . . . 21.620 . 7.217 . -7.992 . 3.229 0.386 -0.745 31 . 5981 TOP H143 . H143 . . H . . N 0 . . . . no no . . . . 21.423 . 5.510 . -7.971 . 3.372 -1.171 -1.594 32 . 5981 TOP H171 . H171 . . H . . N 0 . . . . no no . . . . 16.589 . 7.253 . -12.005 . -0.073 2.795 -4.598 33 . 5981 TOP H172 . H172 . . H . . N 0 . . . . no no . . . . 16.575 . 5.850 . -10.782 . -1.020 2.416 -3.139 34 . 5981 TOP H173 . H173 . . H . . N 0 . . . . no no . . . . 15.747 . 7.239 . -10.346 . 0.752 2.536 -3.043 35 . 5981 TOP H201 . H201 . . H . . N 0 . . . . no no . . . . 13.746 . 8.558 . -8.522 . -4.379 -0.343 -2.554 36 . 5981 TOP H202 . H202 . . H . . N 0 . . . . no no . . . . 14.390 . 7.356 . -7.276 . -3.271 -1.593 -1.940 37 . 5981 TOP H203 . H203 . . H . . N 0 . . . . no no . . . . 15.061 . 8.906 . -7.271 . -3.413 -0.035 -1.091 38 . 5981 TOP H21 . H21 . . H . . N 0 . . . . no no . . . . 15.864 . 7.012 . -6.315 . -2.161 -1.220 -0.575 39 . 5981 TOP 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 N2 yes N 1 . 5981 TOP 2 . SING C1 C8 yes N 2 . 5981 TOP 3 . SING C1 H1 no N 3 . 5981 TOP 4 . SING N2 C3 yes N 4 . 5981 TOP 5 . SING C3 N4 no N 5 . 5981 TOP 6 . DOUB C3 N5 yes N 6 . 5981 TOP 7 . SING N4 HN41 no N 7 . 5981 TOP 8 . SING N4 HN42 no N 8 . 5981 TOP 9 . SING N5 C6 yes N 9 . 5981 TOP 10 . SING C6 N7 no N 10 . 5981 TOP 11 . DOUB C6 C8 yes N 11 . 5981 TOP 12 . SING N7 HN71 no N 12 . 5981 TOP 13 . SING N7 HN72 no N 13 . 5981 TOP 14 . SING C8 C9 no N 14 . 5981 TOP 15 . SING C9 C10 no N 15 . 5981 TOP 16 . SING C9 H91 no N 16 . 5981 TOP 17 . SING C9 H92 no N 17 . 5981 TOP 18 . DOUB C10 C11 yes N 18 . 5981 TOP 19 . SING C10 C21 yes N 19 . 5981 TOP 20 . SING C11 C12 yes N 20 . 5981 TOP 21 . SING C11 H11 no N 21 . 5981 TOP 22 . SING C12 O13 no N 22 . 5981 TOP 23 . DOUB C12 C15 yes N 23 . 5981 TOP 24 . SING O13 C14 no N 24 . 5981 TOP 25 . SING C14 H141 no N 25 . 5981 TOP 26 . SING C14 H142 no N 26 . 5981 TOP 27 . SING C14 H143 no N 27 . 5981 TOP 28 . SING C15 O16 no N 28 . 5981 TOP 29 . SING C15 C18 yes N 29 . 5981 TOP 30 . SING O16 C17 no N 30 . 5981 TOP 31 . SING C17 H171 no N 31 . 5981 TOP 32 . SING C17 H172 no N 32 . 5981 TOP 33 . SING C17 H173 no N 33 . 5981 TOP 34 . SING C18 O19 no N 34 . 5981 TOP 35 . DOUB C18 C21 yes N 35 . 5981 TOP 36 . SING O19 C20 no N 36 . 5981 TOP 37 . SING C20 H201 no N 37 . 5981 TOP 38 . SING C20 H202 no N 38 . 5981 TOP 39 . SING C20 H203 no N 39 . 5981 TOP 40 . SING C21 H21 no N 40 . 5981 TOP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unl-DHFR-TMP-NADPH _Sample.Sf_category sample _Sample.Sf_framecode unl-DHFR-TMP-NADPH _Sample.Entry_ID 5981 _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 'Dihydrofolate reductase' . . . 1 $DHFR . . . 0.5 1.2 mM . . . . 5981 1 2 TRIMETHOPRIM . . . 3 $TOP . . . 0.5 1.2 mM . . . . 5981 1 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' . . . 2 $NAP . . . 0.5 1.2 mM . . . . 5981 1 4 'potassium phosphate' . . . . . . . 50 . . mM . . . . 5981 1 5 'potassium chloride' . . . . . . . 100 . . mM . . . . 5981 1 stop_ save_ save_13C-15N-DHFR-TMP-NADPH _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N-DHFR-TMP-NADPH _Sample.Entry_ID 5981 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' '[U-98% 13C; U-98% 15N]' . . 1 $DHFR . . . 0.5 1.0 mM . . . . 5981 2 2 TRIMETHOPRIM . . . 3 $TOP . . . 0.5 1.0 mM . . . . 5981 2 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' . . . 2 $NAP . . . 0.5 1.0 mM . . . . 5981 2 4 'potassium phosphate' . . . . . . . 50 . . mM . . . . 5981 2 5 'potassium chloride' . . . . . . . 100 . . mM . . . . 5981 2 stop_ save_ save_15N-DHFR-TMP-NADPH _Sample.Sf_category sample _Sample.Sf_framecode 15N-DHFR-TMP-NADPH _Sample.Entry_ID 5981 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' '[U-98% 15N]' . . 1 $DHFR . . . 0.75 1.2 mM . . . . 5981 3 2 TRIMETHOPRIM . . . 3 $TOP . . . 0.75 1.2 mM . . . . 5981 3 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' . . . 2 $NAP . . . 0.75 1.2 mM . . . . 5981 3 4 'potassium phosphate' . . . . . . . 50 . . mM . . . . 5981 3 5 'potassium chloride' . . . . . . . 100 . . mM . . . . 5981 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5981 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 5981 1 temperature 288 1 K 5981 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5981 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra collecting' 5981 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5981 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 5981 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5981 _Software.ID 3 _Software.Name Sparky _Software.Version 3.06 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra analysis' 5981 3 'signal assignment' 5981 3 stop_ save_ save_NMRTABLE _Software.Sf_category software _Software.Sf_framecode NMRTABLE _Software.Entry_ID 5981 _Software.ID 4 _Software.Name NMRTABLE _Software.Version 2.0 _Software.Details ; In-house developed software for collecting and analysing of resonance assignment data. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of resonance assignment' 5981 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5981 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5981 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5981 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5981 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UNITY . 600 . . . 5981 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5981 1 3 NMR_spectrometer_3 Varian INOVA . 800 . . . 5981 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 5981 _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 '2D DQF-COSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 2 '2D NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 4 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 5 '3D HNCA' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 6 '3D HN(CO)CA' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 7 '3D HNHA' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 8 '3D HNHB' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 9 '3D HNCO' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 10 '3D HNCACB' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 11 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 12 '3D HBHA(CO)NH' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 13 '3D 1H-15N HSQC-NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 14 '3D 1H-13C HSQC-NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 15 '3D 1H-13C NOESY-HMQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 16 '3D HCCH-TOCSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 17 '2D 1H-1H 13C-FILTERED NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 18 '2D 1H-1H 15N-FILTERED NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5981 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5981 _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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-13C 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_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 1H-15N HSQC-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D 1H-13C HSQC-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '3D 1H-13C NOESY-HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_17 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name '2D 1H-1H 13C-FILTERED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_18 _NMR_spec_expt.Entry_ID 5981 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name '2D 1H-1H 15N-FILTERED 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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5981 _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 $entry_citation . . 1 $entry_citation 5981 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5981 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5981 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5981 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $unl-DHFR-TMP-NADPH . 5981 1 . . 2 $13C-15N-DHFR-TMP-NADPH . 5981 1 . . 3 $15N-DHFR-TMP-NADPH . 5981 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 1 1 VAL C C 13 172.71 0.05 . 1 . . . . . . . . 5981 1 2 . 1 1 1 1 VAL CA C 13 61.462 0.118 . 1 . . . . . . . . 5981 1 3 . 1 1 1 1 VAL CB C 13 32.661 0.073 . 1 . . . . . . . . 5981 1 4 . 1 1 1 1 VAL CG1 C 13 20.303 0.05 . 2 . . . . . . . . 5981 1 5 . 1 1 1 1 VAL CG2 C 13 20.626 0.012 . 2 . . . . . . . . 5981 1 6 . 1 1 1 1 VAL HA H 1 3.915 0.007 . 1 . . . . . . . . 5981 1 7 . 1 1 1 1 VAL HB H 1 2.238 0.007 . 1 . . . . . . . . 5981 1 8 . 1 1 1 1 VAL HG11 H 1 1.012 0.005 . 2 . . . . . . . . 5981 1 9 . 1 1 1 1 VAL HG12 H 1 1.012 0.005 . 2 . . . . . . . . 5981 1 10 . 1 1 1 1 VAL HG13 H 1 1.012 0.005 . 2 . . . . . . . . 5981 1 11 . 1 1 1 1 VAL HG21 H 1 1.006 0.007 . 2 . . . . . . . . 5981 1 12 . 1 1 1 1 VAL HG22 H 1 1.006 0.007 . 2 . . . . . . . . 5981 1 13 . 1 1 1 1 VAL HG23 H 1 1.006 0.007 . 2 . . . . . . . . 5981 1 14 . 1 1 2 2 GLY C C 13 173.547 0.001 . 1 . . . . . . . . 5981 1 15 . 1 1 2 2 GLY CA C 13 45.453 0.063 . 1 . . . . . . . . 5981 1 16 . 1 1 2 2 GLY H H 1 8.983 0.007 . 1 . . . . . . . . 5981 1 17 . 1 1 2 2 GLY HA2 H 1 4.169 0.01 . 2 . . . . . . . . 5981 1 18 . 1 1 2 2 GLY HA3 H 1 3.905 0.01 . 2 . . . . . . . . 5981 1 19 . 1 1 2 2 GLY N N 15 114.334 0.08 . 1 . . . . . . . . 5981 1 20 . 1 1 3 3 SER C C 13 172.091 0.05 . 1 . . . . . . . . 5981 1 21 . 1 1 3 3 SER CA C 13 57.909 0.092 . 1 . . . . . . . . 5981 1 22 . 1 1 3 3 SER CB C 13 64.073 0.034 . 1 . . . . . . . . 5981 1 23 . 1 1 3 3 SER H H 1 7.982 0.012 . 1 . . . . . . . . 5981 1 24 . 1 1 3 3 SER HA H 1 4.421 0.002 . 1 . . . . . . . . 5981 1 25 . 1 1 3 3 SER HB2 H 1 3.752 0.008 . 2 . . . . . . . . 5981 1 26 . 1 1 3 3 SER N N 15 114.681 0.071 . 1 . . . . . . . . 5981 1 27 . 1 1 4 4 LEU C C 13 174.762 0.05 . 1 . . . . . . . . 5981 1 28 . 1 1 4 4 LEU CA C 13 54.473 0.088 . 1 . . . . . . . . 5981 1 29 . 1 1 4 4 LEU CB C 13 43.789 0.03 . 1 . . . . . . . . 5981 1 30 . 1 1 4 4 LEU CD2 C 13 24.775 0.35 . 2 . . . . . . . . 5981 1 31 . 1 1 4 4 LEU H H 1 8.318 0.006 . 1 . . . . . . . . 5981 1 32 . 1 1 4 4 LEU HA H 1 4.629 0.005 . 1 . . . . . . . . 5981 1 33 . 1 1 4 4 LEU HB2 H 1 1.715 0.007 . 1 . . . . . . . . 5981 1 34 . 1 1 4 4 LEU HB3 H 1 1.429 0.005 . 1 . . . . . . . . 5981 1 35 . 1 1 4 4 LEU HD11 H 1 0.748 0.004 . 2 . . . . . . . . 5981 1 36 . 1 1 4 4 LEU HD12 H 1 0.748 0.004 . 2 . . . . . . . . 5981 1 37 . 1 1 4 4 LEU HD13 H 1 0.748 0.004 . 2 . . . . . . . . 5981 1 38 . 1 1 4 4 LEU HD21 H 1 0.704 0.015 . 2 . . . . . . . . 5981 1 39 . 1 1 4 4 LEU HD22 H 1 0.704 0.015 . 2 . . . . . . . . 5981 1 40 . 1 1 4 4 LEU HD23 H 1 0.704 0.015 . 2 . . . . . . . . 5981 1 41 . 1 1 4 4 LEU HG H 1 1.411 0.011 . 1 . . . . . . . . 5981 1 42 . 1 1 4 4 LEU N N 15 124.376 0.024 . 1 . . . . . . . . 5981 1 43 . 1 1 5 5 ASN C C 13 174.717 0.05 . 1 . . . . . . . . 5981 1 44 . 1 1 5 5 ASN CA C 13 51.608 0.105 . 1 . . . . . . . . 5981 1 45 . 1 1 5 5 ASN CB C 13 41.596 0.301 . 1 . . . . . . . . 5981 1 46 . 1 1 5 5 ASN H H 1 8.016 0.007 . 1 . . . . . . . . 5981 1 47 . 1 1 5 5 ASN HA H 1 5.743 0.008 . 1 . . . . . . . . 5981 1 48 . 1 1 5 5 ASN HB2 H 1 1.444 0.004 . 2 . . . . . . . . 5981 1 49 . 1 1 5 5 ASN HB3 H 1 1.217 0.01 . 2 . . . . . . . . 5981 1 50 . 1 1 5 5 ASN HD21 H 1 6.28 0.002 . 2 . . . . . . . . 5981 1 51 . 1 1 5 5 ASN HD22 H 1 5.108 0.01 . 2 . . . . . . . . 5981 1 52 . 1 1 5 5 ASN N N 15 121.926 0.132 . 1 . . . . . . . . 5981 1 53 . 1 1 5 5 ASN ND2 N 15 112.054 0.016 . 1 . . . . . . . . 5981 1 54 . 1 1 6 6 CYS C C 13 172.766 0.05 . 1 . . . . . . . . 5981 1 55 . 1 1 6 6 CYS CA C 13 57.547 0.109 . 1 . . . . . . . . 5981 1 56 . 1 1 6 6 CYS CB C 13 30.308 0.032 . 1 . . . . . . . . 5981 1 57 . 1 1 6 6 CYS H H 1 9.546 0.005 . 1 . . . . . . . . 5981 1 58 . 1 1 6 6 CYS HA H 1 5.726 0.008 . 1 . . . . . . . . 5981 1 59 . 1 1 6 6 CYS HB2 H 1 3.048 0.022 . 2 . . . . . . . . 5981 1 60 . 1 1 6 6 CYS HB3 H 1 3.01 0.005 . 2 . . . . . . . . 5981 1 61 . 1 1 6 6 CYS N N 15 120.447 0.009 . 1 . . . . . . . . 5981 1 62 . 1 1 7 7 ILE C C 13 173.485 0.05 . 1 . . . . . . . . 5981 1 63 . 1 1 7 7 ILE CA C 13 59.073 0.082 . 1 . . . . . . . . 5981 1 64 . 1 1 7 7 ILE CB C 13 42.475 0.049 . 1 . . . . . . . . 5981 1 65 . 1 1 7 7 ILE CD1 C 13 14.262 0.036 . 1 . . . . . . . . 5981 1 66 . 1 1 7 7 ILE CG2 C 13 17.338 0.038 . 1 . . . . . . . . 5981 1 67 . 1 1 7 7 ILE H H 1 9.231 0.004 . 1 . . . . . . . . 5981 1 68 . 1 1 7 7 ILE HA H 1 6.365 0.007 . 1 . . . . . . . . 5981 1 69 . 1 1 7 7 ILE HB H 1 2.254 0.008 . 1 . . . . . . . . 5981 1 70 . 1 1 7 7 ILE HD11 H 1 0.55 0.006 . 1 . . . . . . . . 5981 1 71 . 1 1 7 7 ILE HD12 H 1 0.55 0.006 . 1 . . . . . . . . 5981 1 72 . 1 1 7 7 ILE HD13 H 1 0.55 0.006 . 1 . . . . . . . . 5981 1 73 . 1 1 7 7 ILE HG12 H 1 1.59 0.003 . 2 . . . . . . . . 5981 1 74 . 1 1 7 7 ILE HG21 H 1 1.369 0.006 . 1 . . . . . . . . 5981 1 75 . 1 1 7 7 ILE HG22 H 1 1.369 0.006 . 1 . . . . . . . . 5981 1 76 . 1 1 7 7 ILE HG23 H 1 1.369 0.006 . 1 . . . . . . . . 5981 1 77 . 1 1 7 7 ILE N N 15 125.21 0.075 . 1 . . . . . . . . 5981 1 78 . 1 1 8 8 VAL C C 13 171.084 0.05 . 1 . . . . . . . . 5981 1 79 . 1 1 8 8 VAL CA C 13 60.902 0.017 . 1 . . . . . . . . 5981 1 80 . 1 1 8 8 VAL CB C 13 36.518 0.059 . 1 . . . . . . . . 5981 1 81 . 1 1 8 8 VAL CG1 C 13 21.642 0.081 . 2 . . . . . . . . 5981 1 82 . 1 1 8 8 VAL CG2 C 13 17.824 0.023 . 2 . . . . . . . . 5981 1 83 . 1 1 8 8 VAL H H 1 9.409 0.013 . 1 . . . . . . . . 5981 1 84 . 1 1 8 8 VAL HA H 1 4.961 0.006 . 1 . . . . . . . . 5981 1 85 . 1 1 8 8 VAL HB H 1 1.335 0.007 . 1 . . . . . . . . 5981 1 86 . 1 1 8 8 VAL HG11 H 1 0.609 0.011 . 2 . . . . . . . . 5981 1 87 . 1 1 8 8 VAL HG12 H 1 0.609 0.011 . 2 . . . . . . . . 5981 1 88 . 1 1 8 8 VAL HG13 H 1 0.609 0.011 . 2 . . . . . . . . 5981 1 89 . 1 1 8 8 VAL HG21 H 1 -0.093 0.007 . 2 . . . . . . . . 5981 1 90 . 1 1 8 8 VAL HG22 H 1 -0.093 0.007 . 2 . . . . . . . . 5981 1 91 . 1 1 8 8 VAL HG23 H 1 -0.093 0.007 . 2 . . . . . . . . 5981 1 92 . 1 1 8 8 VAL N N 15 133.339 0.132 . 1 . . . . . . . . 5981 1 93 . 1 1 9 9 ALA C C 13 174.905 0.05 . 1 . . . . . . . . 5981 1 94 . 1 1 9 9 ALA CA C 13 51.084 0.09 . 1 . . . . . . . . 5981 1 95 . 1 1 9 9 ALA CB C 13 20.822 0.047 . 1 . . . . . . . . 5981 1 96 . 1 1 9 9 ALA H H 1 9.733 0.02 . 1 . . . . . . . . 5981 1 97 . 1 1 9 9 ALA HA H 1 5.291 0.011 . 1 . . . . . . . . 5981 1 98 . 1 1 9 9 ALA HB1 H 1 1.324 0.006 . 1 . . . . . . . . 5981 1 99 . 1 1 9 9 ALA HB2 H 1 1.324 0.006 . 1 . . . . . . . . 5981 1 100 . 1 1 9 9 ALA HB3 H 1 1.324 0.006 . 1 . . . . . . . . 5981 1 101 . 1 1 9 9 ALA N N 15 132.848 0.131 . 1 . . . . . . . . 5981 1 102 . 1 1 10 10 VAL C C 13 174.303 0.05 . 1 . . . . . . . . 5981 1 103 . 1 1 10 10 VAL CA C 13 58.065 0.096 . 1 . . . . . . . . 5981 1 104 . 1 1 10 10 VAL CB C 13 35.831 0.004 . 1 . . . . . . . . 5981 1 105 . 1 1 10 10 VAL H H 1 9.02 0.01 . 1 . . . . . . . . 5981 1 106 . 1 1 10 10 VAL HA H 1 5.415 0.009 . 1 . . . . . . . . 5981 1 107 . 1 1 10 10 VAL HB H 1 1.904 0.004 . 1 . . . . . . . . 5981 1 108 . 1 1 10 10 VAL HG11 H 1 0.64 0.01 . 2 . . . . . . . . 5981 1 109 . 1 1 10 10 VAL HG12 H 1 0.64 0.01 . 2 . . . . . . . . 5981 1 110 . 1 1 10 10 VAL HG13 H 1 0.64 0.01 . 2 . . . . . . . . 5981 1 111 . 1 1 10 10 VAL HG21 H 1 0.754 0.008 . 2 . . . . . . . . 5981 1 112 . 1 1 10 10 VAL HG22 H 1 0.754 0.008 . 2 . . . . . . . . 5981 1 113 . 1 1 10 10 VAL HG23 H 1 0.754 0.008 . 2 . . . . . . . . 5981 1 114 . 1 1 10 10 VAL N N 15 115.389 0.09 . 1 . . . . . . . . 5981 1 115 . 1 1 11 11 SER C C 13 177.522 0.05 . 1 . . . . . . . . 5981 1 116 . 1 1 11 11 SER CA C 13 58.466 0.02 . 1 . . . . . . . . 5981 1 117 . 1 1 11 11 SER CB C 13 65.01 0.089 . 1 . . . . . . . . 5981 1 118 . 1 1 11 11 SER H H 1 9.166 0.004 . 1 . . . . . . . . 5981 1 119 . 1 1 11 11 SER HA H 1 5.176 0.009 . 1 . . . . . . . . 5981 1 120 . 1 1 11 11 SER HB2 H 1 5.414 0.013 . 2 . . . . . . . . 5981 1 121 . 1 1 11 11 SER HB3 H 1 4.496 0.002 . 2 . . . . . . . . 5981 1 122 . 1 1 11 11 SER N N 15 116.644 0.033 . 1 . . . . . . . . 5981 1 123 . 1 1 12 12 GLN C C 13 175.75 0.05 . 1 . . . . . . . . 5981 1 124 . 1 1 12 12 GLN CA C 13 59.448 0.04 . 1 . . . . . . . . 5981 1 125 . 1 1 12 12 GLN CB C 13 29.416 0.024 . 1 . . . . . . . . 5981 1 126 . 1 1 12 12 GLN CD C 13 179.957 0.012 . 1 . . . . . . . . 5981 1 127 . 1 1 12 12 GLN H H 1 8.165 0.004 . 1 . . . . . . . . 5981 1 128 . 1 1 12 12 GLN HA H 1 4.196 0.004 . 1 . . . . . . . . 5981 1 129 . 1 1 12 12 GLN HB3 H 1 1.915 0.01 . 2 . . . . . . . . 5981 1 130 . 1 1 12 12 GLN HE21 H 1 7.559 0.01 . 2 . . . . . . . . 5981 1 131 . 1 1 12 12 GLN HE22 H 1 6.75 0.003 . 2 . . . . . . . . 5981 1 132 . 1 1 12 12 GLN N N 15 123.326 0.124 . 1 . . . . . . . . 5981 1 133 . 1 1 12 12 GLN NE2 N 15 110.9 0.003 . 1 . . . . . . . . 5981 1 134 . 1 1 13 13 ASN C C 13 172.99 0.05 . 1 . . . . . . . . 5981 1 135 . 1 1 13 13 ASN CA C 13 52.913 0.037 . 1 . . . . . . . . 5981 1 136 . 1 1 13 13 ASN CB C 13 35.19 0.061 . 1 . . . . . . . . 5981 1 137 . 1 1 13 13 ASN H H 1 9.153 0.004 . 1 . . . . . . . . 5981 1 138 . 1 1 13 13 ASN HA H 1 4.888 0.01 . 1 . . . . . . . . 5981 1 139 . 1 1 13 13 ASN HB2 H 1 3.317 0.01 . 2 . . . . . . . . 5981 1 140 . 1 1 13 13 ASN HB3 H 1 2.86 0.015 . 2 . . . . . . . . 5981 1 141 . 1 1 13 13 ASN HD21 H 1 8.581 0.002 . 2 . . . . . . . . 5981 1 142 . 1 1 13 13 ASN HD22 H 1 7.721 0.003 . 2 . . . . . . . . 5981 1 143 . 1 1 13 13 ASN N N 15 112.592 0.049 . 1 . . . . . . . . 5981 1 144 . 1 1 13 13 ASN ND2 N 15 119.644 0.13 . 1 . . . . . . . . 5981 1 145 . 1 1 14 14 MET C C 13 175.481 0.05 . 1 . . . . . . . . 5981 1 146 . 1 1 14 14 MET CA C 13 55.604 0.085 . 1 . . . . . . . . 5981 1 147 . 1 1 14 14 MET CB C 13 26.488 0.019 . 1 . . . . . . . . 5981 1 148 . 1 1 14 14 MET H H 1 8.208 0.007 . 1 . . . . . . . . 5981 1 149 . 1 1 14 14 MET HA H 1 4.466 0.007 . 1 . . . . . . . . 5981 1 150 . 1 1 14 14 MET HB2 H 1 2.857 0.013 . 2 . . . . . . . . 5981 1 151 . 1 1 14 14 MET HB3 H 1 2.816 0.015 . 2 . . . . . . . . 5981 1 152 . 1 1 14 14 MET N N 15 111.071 0.021 . 1 . . . . . . . . 5981 1 153 . 1 1 15 15 GLY C C 13 174.474 0.05 . 1 . . . . . . . . 5981 1 154 . 1 1 15 15 GLY CA C 13 45.803 0.075 . 1 . . . . . . . . 5981 1 155 . 1 1 15 15 GLY H H 1 8.184 0.005 . 1 . . . . . . . . 5981 1 156 . 1 1 15 15 GLY HA2 H 1 4.276 0.011 . 2 . . . . . . . . 5981 1 157 . 1 1 15 15 GLY HA3 H 1 3.928 0.006 . 2 . . . . . . . . 5981 1 158 . 1 1 15 15 GLY N N 15 107.959 0.015 . 1 . . . . . . . . 5981 1 159 . 1 1 16 16 ILE C C 13 174.824 0.05 . 1 . . . . . . . . 5981 1 160 . 1 1 16 16 ILE CA C 13 60.484 0.034 . 1 . . . . . . . . 5981 1 161 . 1 1 16 16 ILE CB C 13 41.447 0.074 . 1 . . . . . . . . 5981 1 162 . 1 1 16 16 ILE CD1 C 13 14.442 0.04 . 1 . . . . . . . . 5981 1 163 . 1 1 16 16 ILE CG1 C 13 19.811 0.05 . 1 . . . . . . . . 5981 1 164 . 1 1 16 16 ILE CG2 C 13 19.689 0.064 . 1 . . . . . . . . 5981 1 165 . 1 1 16 16 ILE H H 1 8.596 0.006 . 1 . . . . . . . . 5981 1 166 . 1 1 16 16 ILE HA H 1 5.063 0.006 . 1 . . . . . . . . 5981 1 167 . 1 1 16 16 ILE HB H 1 2.406 0.01 . 1 . . . . . . . . 5981 1 168 . 1 1 16 16 ILE HD11 H 1 1.129 0.008 . 1 . . . . . . . . 5981 1 169 . 1 1 16 16 ILE HD12 H 1 1.129 0.008 . 1 . . . . . . . . 5981 1 170 . 1 1 16 16 ILE HD13 H 1 1.129 0.008 . 1 . . . . . . . . 5981 1 171 . 1 1 16 16 ILE HG13 H 1 1.394 0.007 . 2 . . . . . . . . 5981 1 172 . 1 1 16 16 ILE HG21 H 1 1.25 0.008 . 1 . . . . . . . . 5981 1 173 . 1 1 16 16 ILE HG22 H 1 1.25 0.008 . 1 . . . . . . . . 5981 1 174 . 1 1 16 16 ILE HG23 H 1 1.25 0.008 . 1 . . . . . . . . 5981 1 175 . 1 1 16 16 ILE N N 15 109.498 0.014 . 1 . . . . . . . . 5981 1 176 . 1 1 17 17 GLY C C 13 171.381 0.05 . 1 . . . . . . . . 5981 1 177 . 1 1 17 17 GLY CA C 13 44.662 0.036 . 1 . . . . . . . . 5981 1 178 . 1 1 17 17 GLY H H 1 7.132 0.004 . 1 . . . . . . . . 5981 1 179 . 1 1 17 17 GLY HA2 H 1 4.753 0.002 . 2 . . . . . . . . 5981 1 180 . 1 1 17 17 GLY HA3 H 1 3.815 0.012 . 2 . . . . . . . . 5981 1 181 . 1 1 17 17 GLY N N 15 105.814 0.054 . 1 . . . . . . . . 5981 1 182 . 1 1 18 18 LYS C C 13 175.103 0.05 . 1 . . . . . . . . 5981 1 183 . 1 1 18 18 LYS CA C 13 55.846 0.043 . 1 . . . . . . . . 5981 1 184 . 1 1 18 18 LYS CB C 13 34.477 0.011 . 1 . . . . . . . . 5981 1 185 . 1 1 18 18 LYS H H 1 8.894 0.003 . 1 . . . . . . . . 5981 1 186 . 1 1 18 18 LYS HA H 1 4.344 0.006 . 1 . . . . . . . . 5981 1 187 . 1 1 18 18 LYS HB2 H 1 1.865 0.01 . 2 . . . . . . . . 5981 1 188 . 1 1 18 18 LYS N N 15 122.501 0.1 . 1 . . . . . . . . 5981 1 189 . 1 1 19 19 ASN C C 13 174.914 0.05 . 1 . . . . . . . . 5981 1 190 . 1 1 19 19 ASN CA C 13 54.185 0.062 . 1 . . . . . . . . 5981 1 191 . 1 1 19 19 ASN CB C 13 37.52 0.085 . 1 . . . . . . . . 5981 1 192 . 1 1 19 19 ASN CG C 13 177.918 0.015 . 1 . . . . . . . . 5981 1 193 . 1 1 19 19 ASN H H 1 10.751 0.004 . 1 . . . . . . . . 5981 1 194 . 1 1 19 19 ASN HA H 1 4.393 0.009 . 1 . . . . . . . . 5981 1 195 . 1 1 19 19 ASN HB2 H 1 3.093 0.011 . 2 . . . . . . . . 5981 1 196 . 1 1 19 19 ASN HB3 H 1 2.655 0.013 . 2 . . . . . . . . 5981 1 197 . 1 1 19 19 ASN HD21 H 1 7.725 0.001 . 1 . . . . . . . . 5981 1 198 . 1 1 19 19 ASN HD22 H 1 7.001 0.003 . 1 . . . . . . . . 5981 1 199 . 1 1 19 19 ASN N N 15 130.826 0.155 . 1 . . . . . . . . 5981 1 200 . 1 1 19 19 ASN ND2 N 15 112.619 0.031 . 1 . . . . . . . . 5981 1 201 . 1 1 20 20 GLY C C 13 172.613 0.05 . 1 . . . . . . . . 5981 1 202 . 1 1 20 20 GLY CA C 13 45.821 0.064 . 1 . . . . . . . . 5981 1 203 . 1 1 20 20 GLY H H 1 9.339 0.006 . 1 . . . . . . . . 5981 1 204 . 1 1 20 20 GLY HA2 H 1 4.128 0.009 . 2 . . . . . . . . 5981 1 205 . 1 1 20 20 GLY HA3 H 1 3.473 0.005 . 2 . . . . . . . . 5981 1 206 . 1 1 20 20 GLY N N 15 105.144 0.031 . 1 . . . . . . . . 5981 1 207 . 1 1 21 21 ASP C C 13 176.036 0.05 . 1 . . . . . . . . 5981 1 208 . 1 1 21 21 ASP CA C 13 51.569 0.041 . 1 . . . . . . . . 5981 1 209 . 1 1 21 21 ASP CB C 13 44.445 0.024 . 1 . . . . . . . . 5981 1 210 . 1 1 21 21 ASP H H 1 7.711 0.003 . 1 . . . . . . . . 5981 1 211 . 1 1 21 21 ASP HA H 1 5.008 0.006 . 1 . . . . . . . . 5981 1 212 . 1 1 21 21 ASP HB2 H 1 2.811 0.006 . 2 . . . . . . . . 5981 1 213 . 1 1 21 21 ASP HB3 H 1 2.421 0.003 . 2 . . . . . . . . 5981 1 214 . 1 1 21 21 ASP N N 15 121.529 0.155 . 1 . . . . . . . . 5981 1 215 . 1 1 22 22 LEU CA C 13 53.281 0.083 . 1 . . . . . . . . 5981 1 216 . 1 1 22 22 LEU CB C 13 39.947 0.038 . 1 . . . . . . . . 5981 1 217 . 1 1 22 22 LEU CD1 C 13 24.224 0.014 . 2 . . . . . . . . 5981 1 218 . 1 1 22 22 LEU CD2 C 13 25.781 0.025 . 2 . . . . . . . . 5981 1 219 . 1 1 22 22 LEU CG C 13 26.982 0.05 . 1 . . . . . . . . 5981 1 220 . 1 1 22 22 LEU H H 1 9.214 0.005 . 1 . . . . . . . . 5981 1 221 . 1 1 22 22 LEU HA H 1 4.225 0.009 . 1 . . . . . . . . 5981 1 222 . 1 1 22 22 LEU HB2 H 1 1.322 0.006 . 2 . . . . . . . . 5981 1 223 . 1 1 22 22 LEU HB3 H 1 -0.238 0.006 . 2 . . . . . . . . 5981 1 224 . 1 1 22 22 LEU HD11 H 1 0.8 0.007 . 2 . . . . . . . . 5981 1 225 . 1 1 22 22 LEU HD12 H 1 0.8 0.007 . 2 . . . . . . . . 5981 1 226 . 1 1 22 22 LEU HD13 H 1 0.8 0.007 . 2 . . . . . . . . 5981 1 227 . 1 1 22 22 LEU HD21 H 1 0.758 0.009 . 2 . . . . . . . . 5981 1 228 . 1 1 22 22 LEU HD22 H 1 0.758 0.009 . 2 . . . . . . . . 5981 1 229 . 1 1 22 22 LEU HD23 H 1 0.758 0.009 . 2 . . . . . . . . 5981 1 230 . 1 1 22 22 LEU HG H 1 1.556 0.01 . 1 . . . . . . . . 5981 1 231 . 1 1 22 22 LEU N N 15 122.21 0.14 . 1 . . . . . . . . 5981 1 232 . 1 1 23 23 PRO CD C 13 48.685 0.028 . 1 . . . . . . . . 5981 1 233 . 1 1 23 23 PRO HD2 H 1 2.964 0.006 . 2 . . . . . . . . 5981 1 234 . 1 1 23 23 PRO HD3 H 1 0.435 0.012 . 2 . . . . . . . . 5981 1 235 . 1 1 24 24 TRP CE3 C 13 119.235 0.05 . 1 . . . . . . . . 5981 1 236 . 1 1 24 24 TRP CH2 C 13 124.134 0.05 . 1 . . . . . . . . 5981 1 237 . 1 1 24 24 TRP CZ2 C 13 115.372 0.05 . 1 . . . . . . . . 5981 1 238 . 1 1 24 24 TRP CZ3 C 13 121.945 0.05 . 1 . . . . . . . . 5981 1 239 . 1 1 24 24 TRP H H 1 5.171 0.008 . 1 . . . . . . . . 5981 1 240 . 1 1 24 24 TRP HA H 1 4.314 0.004 . 1 . . . . . . . . 5981 1 241 . 1 1 24 24 TRP HB2 H 1 2.456 0.009 . 1 . . . . . . . . 5981 1 242 . 1 1 24 24 TRP HD1 H 1 7.132 0.003 . 1 . . . . . . . . 5981 1 243 . 1 1 24 24 TRP HE1 H 1 9.651 0.005 . 1 . . . . . . . . 5981 1 244 . 1 1 24 24 TRP HE3 H 1 6.593 0.006 . 1 . . . . . . . . 5981 1 245 . 1 1 24 24 TRP HH2 H 1 7.353 0.007 . 1 . . . . . . . . 5981 1 246 . 1 1 24 24 TRP HZ2 H 1 7.099 0.005 . 1 . . . . . . . . 5981 1 247 . 1 1 24 24 TRP HZ3 H 1 6.968 0.11 . 1 . . . . . . . . 5981 1 248 . 1 1 24 24 TRP N N 15 111.076 0.024 . 1 . . . . . . . . 5981 1 249 . 1 1 24 24 TRP NE1 N 15 130.882 0.133 . 1 . . . . . . . . 5981 1 250 . 1 1 25 25 PRO CD C 13 50.478 0.003 . 1 . . . . . . . . 5981 1 251 . 1 1 25 25 PRO HD2 H 1 3.748 0.005 . 2 . . . . . . . . 5981 1 252 . 1 1 25 25 PRO HD3 H 1 3.429 0.006 . 2 . . . . . . . . 5981 1 253 . 1 1 25 25 PRO HG2 H 1 2.059 0.01 . 2 . . . . . . . . 5981 1 254 . 1 1 25 25 PRO HG3 H 1 2.005 0.01 . 2 . . . . . . . . 5981 1 255 . 1 1 26 26 PRO C C 13 176.793 0.05 . 1 . . . . . . . . 5981 1 256 . 1 1 26 26 PRO CA C 13 63.598 0.054 . 1 . . . . . . . . 5981 1 257 . 1 1 26 26 PRO CB C 13 31.874 0.035 . 1 . . . . . . . . 5981 1 258 . 1 1 26 26 PRO HA H 1 4.059 0.008 . 1 . . . . . . . . 5981 1 259 . 1 1 26 26 PRO HB2 H 1 2.154 0.022 . 2 . . . . . . . . 5981 1 260 . 1 1 26 26 PRO HB3 H 1 1.765 0.001 . 2 . . . . . . . . 5981 1 261 . 1 1 27 27 LEU C C 13 176.389 0.05 . 1 . . . . . . . . 5981 1 262 . 1 1 27 27 LEU CA C 13 52.534 0.042 . 1 . . . . . . . . 5981 1 263 . 1 1 27 27 LEU CB C 13 41.739 0.044 . 1 . . . . . . . . 5981 1 264 . 1 1 27 27 LEU CD1 C 13 23.293 0.033 . 2 . . . . . . . . 5981 1 265 . 1 1 27 27 LEU CD2 C 13 25.359 0.043 . 2 . . . . . . . . 5981 1 266 . 1 1 27 27 LEU CG C 13 24.851 0.031 . 1 . . . . . . . . 5981 1 267 . 1 1 27 27 LEU H H 1 7.587 0.011 . 1 . . . . . . . . 5981 1 268 . 1 1 27 27 LEU HA H 1 4.364 0.008 . 1 . . . . . . . . 5981 1 269 . 1 1 27 27 LEU HB2 H 1 1.003 0.015 . 2 . . . . . . . . 5981 1 270 . 1 1 27 27 LEU HB3 H 1 1.434 0.01 . 2 . . . . . . . . 5981 1 271 . 1 1 27 27 LEU HD11 H 1 0.597 0.005 . 2 . . . . . . . . 5981 1 272 . 1 1 27 27 LEU HD12 H 1 0.597 0.005 . 2 . . . . . . . . 5981 1 273 . 1 1 27 27 LEU HD13 H 1 0.597 0.005 . 2 . . . . . . . . 5981 1 274 . 1 1 27 27 LEU HD21 H 1 0.028 0.003 . 2 . . . . . . . . 5981 1 275 . 1 1 27 27 LEU HD22 H 1 0.028 0.003 . 2 . . . . . . . . 5981 1 276 . 1 1 27 27 LEU HD23 H 1 0.028 0.003 . 2 . . . . . . . . 5981 1 277 . 1 1 27 27 LEU HG H 1 1.877 0.012 . 1 . . . . . . . . 5981 1 278 . 1 1 27 27 LEU N N 15 127.311 0.122 . 1 . . . . . . . . 5981 1 279 . 1 1 28 28 ARG C C 13 180.012 0.05 . 1 . . . . . . . . 5981 1 280 . 1 1 28 28 ARG CA C 13 60.076 0.164 . 1 . . . . . . . . 5981 1 281 . 1 1 28 28 ARG CB C 13 30.216 0.023 . 1 . . . . . . . . 5981 1 282 . 1 1 28 28 ARG CD C 13 43.459 0.021 . 1 . . . . . . . . 5981 1 283 . 1 1 28 28 ARG CG C 13 27.207 0.024 . 1 . . . . . . . . 5981 1 284 . 1 1 28 28 ARG H H 1 9.205 0.006 . 1 . . . . . . . . 5981 1 285 . 1 1 28 28 ARG HA H 1 3.958 0.007 . 1 . . . . . . . . 5981 1 286 . 1 1 28 28 ARG HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5981 1 287 . 1 1 28 28 ARG HB3 H 1 1.905 0.003 . 2 . . . . . . . . 5981 1 288 . 1 1 28 28 ARG HD2 H 1 3.322 0.002 . 2 . . . . . . . . 5981 1 289 . 1 1 28 28 ARG HD3 H 1 3.209 0.017 . 2 . . . . . . . . 5981 1 290 . 1 1 28 28 ARG HG2 H 1 1.799 0.007 . 2 . . . . . . . . 5981 1 291 . 1 1 28 28 ARG HG3 H 1 1.64 0.004 . 2 . . . . . . . . 5981 1 292 . 1 1 28 28 ARG N N 15 126.962 0.108 . 1 . . . . . . . . 5981 1 293 . 1 1 29 29 ASN C C 13 178.313 0.05 . 1 . . . . . . . . 5981 1 294 . 1 1 29 29 ASN CA C 13 55.615 0.065 . 1 . . . . . . . . 5981 1 295 . 1 1 29 29 ASN CB C 13 36.784 0.021 . 1 . . . . . . . . 5981 1 296 . 1 1 29 29 ASN CG C 13 176.486 0.017 . 1 . . . . . . . . 5981 1 297 . 1 1 29 29 ASN H H 1 11.155 0.007 . 1 . . . . . . . . 5981 1 298 . 1 1 29 29 ASN HA H 1 4.716 0.005 . 1 . . . . . . . . 5981 1 299 . 1 1 29 29 ASN HB2 H 1 3.15 0.006 . 2 . . . . . . . . 5981 1 300 . 1 1 29 29 ASN HB3 H 1 2.861 0.005 . 2 . . . . . . . . 5981 1 301 . 1 1 29 29 ASN HD21 H 1 7.654 0.003 . 2 . . . . . . . . 5981 1 302 . 1 1 29 29 ASN HD22 H 1 7.076 0.01 . 2 . . . . . . . . 5981 1 303 . 1 1 29 29 ASN N N 15 121.524 0.128 . 1 . . . . . . . . 5981 1 304 . 1 1 29 29 ASN ND2 N 15 112.555 0.132 . 1 . . . . . . . . 5981 1 305 . 1 1 30 30 GLU C C 13 178.511 0.05 . 1 . . . . . . . . 5981 1 306 . 1 1 30 30 GLU CA C 13 61.191 0.037 . 1 . . . . . . . . 5981 1 307 . 1 1 30 30 GLU CB C 13 31.072 0.145 . 1 . . . . . . . . 5981 1 308 . 1 1 30 30 GLU H H 1 7.454 0.005 . 1 . . . . . . . . 5981 1 309 . 1 1 30 30 GLU HA H 1 4.099 0.007 . 1 . . . . . . . . 5981 1 310 . 1 1 30 30 GLU N N 15 130.061 0.119 . 1 . . . . . . . . 5981 1 311 . 1 1 31 31 PHE C C 13 179.248 0.05 . 1 . . . . . . . . 5981 1 312 . 1 1 31 31 PHE CA C 13 59.018 0.045 . 1 . . . . . . . . 5981 1 313 . 1 1 31 31 PHE CB C 13 36.928 0.046 . 1 . . . . . . . . 5981 1 314 . 1 1 31 31 PHE CD1 C 13 129.843 0.05 . 1 . . . . . . . . 5981 1 315 . 1 1 31 31 PHE CE1 C 13 130.964 0.05 . 1 . . . . . . . . 5981 1 316 . 1 1 31 31 PHE H H 1 7.928 0.005 . 1 . . . . . . . . 5981 1 317 . 1 1 31 31 PHE HA H 1 4.558 0.003 . 1 . . . . . . . . 5981 1 318 . 1 1 31 31 PHE HB2 H 1 3.44 0.02 . 2 . . . . . . . . 5981 1 319 . 1 1 31 31 PHE HB3 H 1 3.329 0.005 . 2 . . . . . . . . 5981 1 320 . 1 1 31 31 PHE HD1 H 1 7.129 0.005 . 1 . . . . . . . . 5981 1 321 . 1 1 31 31 PHE HE1 H 1 6.94 0.007 . 1 . . . . . . . . 5981 1 322 . 1 1 31 31 PHE HZ H 1 7.099 0.1 . 1 . . . . . . . . 5981 1 323 . 1 1 31 31 PHE N N 15 116.748 0.068 . 1 . . . . . . . . 5981 1 324 . 1 1 32 32 ARG C C 13 178.645 0.05 . 1 . . . . . . . . 5981 1 325 . 1 1 32 32 ARG CA C 13 60.005 0.084 . 1 . . . . . . . . 5981 1 326 . 1 1 32 32 ARG CB C 13 30.353 0.009 . 1 . . . . . . . . 5981 1 327 . 1 1 32 32 ARG CD C 13 43.614 0.015 . 1 . . . . . . . . 5981 1 328 . 1 1 32 32 ARG CG C 13 28.124 0.034 . 1 . . . . . . . . 5981 1 329 . 1 1 32 32 ARG H H 1 8.526 0.007 . 1 . . . . . . . . 5981 1 330 . 1 1 32 32 ARG HA H 1 4.122 0.021 . 1 . . . . . . . . 5981 1 331 . 1 1 32 32 ARG HB2 H 1 2.056 0.007 . 2 . . . . . . . . 5981 1 332 . 1 1 32 32 ARG HB3 H 1 2 0.009 . 2 . . . . . . . . 5981 1 333 . 1 1 32 32 ARG HD2 H 1 3.301 0.004 . 2 . . . . . . . . 5981 1 334 . 1 1 32 32 ARG HG2 H 1 1.777 0.006 . 2 . . . . . . . . 5981 1 335 . 1 1 32 32 ARG N N 15 121.081 0.144 . 1 . . . . . . . . 5981 1 336 . 1 1 33 33 TYR C C 13 176.065 0.05 . 1 . . . . . . . . 5981 1 337 . 1 1 33 33 TYR CA C 13 61.243 0.025 . 1 . . . . . . . . 5981 1 338 . 1 1 33 33 TYR CB C 13 37.46 0.233 . 1 . . . . . . . . 5981 1 339 . 1 1 33 33 TYR CD1 C 13 132.958 0.05 . 1 . . . . . . . . 5981 1 340 . 1 1 33 33 TYR CE1 C 13 119.571 0.05 . 1 . . . . . . . . 5981 1 341 . 1 1 33 33 TYR H H 1 7.782 0.003 . 1 . . . . . . . . 5981 1 342 . 1 1 33 33 TYR HA H 1 4.172 0.01 . 1 . . . . . . . . 5981 1 343 . 1 1 33 33 TYR HB2 H 1 3.378 0.006 . 2 . . . . . . . . 5981 1 344 . 1 1 33 33 TYR HB3 H 1 3.076 0.007 . 2 . . . . . . . . 5981 1 345 . 1 1 33 33 TYR HD1 H 1 6.711 0.009 . 1 . . . . . . . . 5981 1 346 . 1 1 33 33 TYR HE1 H 1 6.725 0.02 . 1 . . . . . . . . 5981 1 347 . 1 1 33 33 TYR HH H 1 8.932 0.003 . 1 . . . . . . . . 5981 1 348 . 1 1 33 33 TYR N N 15 123.84 0.083 . 1 . . . . . . . . 5981 1 349 . 1 1 34 34 PHE C C 13 177.917 0.05 . 1 . . . . . . . . 5981 1 350 . 1 1 34 34 PHE CA C 13 61.176 0.04 . 1 . . . . . . . . 5981 1 351 . 1 1 34 34 PHE CB C 13 38.443 0.086 . 1 . . . . . . . . 5981 1 352 . 1 1 34 34 PHE CD1 C 13 127.677 0.05 . 1 . . . . . . . . 5981 1 353 . 1 1 34 34 PHE CE1 C 13 131.402 0.05 . 1 . . . . . . . . 5981 1 354 . 1 1 34 34 PHE H H 1 8.449 0.012 . 1 . . . . . . . . 5981 1 355 . 1 1 34 34 PHE HA H 1 4.153 0.005 . 1 . . . . . . . . 5981 1 356 . 1 1 34 34 PHE HB2 H 1 3.397 0.017 . 2 . . . . . . . . 5981 1 357 . 1 1 34 34 PHE HB3 H 1 2.885 0.013 . 2 . . . . . . . . 5981 1 358 . 1 1 34 34 PHE HD1 H 1 6.859 0.011 . 1 . . . . . . . . 5981 1 359 . 1 1 34 34 PHE HE1 H 1 7.225 0.014 . 1 . . . . . . . . 5981 1 360 . 1 1 34 34 PHE N N 15 120.695 0.14 . 1 . . . . . . . . 5981 1 361 . 1 1 35 35 GLN C C 13 177.62 0.05 . 1 . . . . . . . . 5981 1 362 . 1 1 35 35 GLN CA C 13 59.122 0.082 . 1 . . . . . . . . 5981 1 363 . 1 1 35 35 GLN CB C 13 28.35 0.124 . 1 . . . . . . . . 5981 1 364 . 1 1 35 35 GLN CG C 13 32.658 0.006 . 1 . . . . . . . . 5981 1 365 . 1 1 35 35 GLN H H 1 8.817 0.007 . 1 . . . . . . . . 5981 1 366 . 1 1 35 35 GLN HA H 1 3.363 0.005 . 1 . . . . . . . . 5981 1 367 . 1 1 35 35 GLN HB2 H 1 2.28 0.02 . 2 . . . . . . . . 5981 1 368 . 1 1 35 35 GLN HB3 H 1 2.159 0.003 . 2 . . . . . . . . 5981 1 369 . 1 1 35 35 GLN HG2 H 1 2.366 0.009 . 2 . . . . . . . . 5981 1 370 . 1 1 35 35 GLN N N 15 121.967 0.116 . 1 . . . . . . . . 5981 1 371 . 1 1 36 36 ARG C C 13 179.591 0.05 . 1 . . . . . . . . 5981 1 372 . 1 1 36 36 ARG CA C 13 59.89 0.086 . 1 . . . . . . . . 5981 1 373 . 1 1 36 36 ARG CB C 13 30.218 0.028 . 1 . . . . . . . . 5981 1 374 . 1 1 36 36 ARG CD C 13 43.306 0.019 . 1 . . . . . . . . 5981 1 375 . 1 1 36 36 ARG CG C 13 27.313 0.014 . 1 . . . . . . . . 5981 1 376 . 1 1 36 36 ARG CZ C 13 159.489 0.05 . 1 . . . . . . . . 5981 1 377 . 1 1 36 36 ARG H H 1 8.284 0.006 . 1 . . . . . . . . 5981 1 378 . 1 1 36 36 ARG HA H 1 3.798 0.011 . 1 . . . . . . . . 5981 1 379 . 1 1 36 36 ARG HB2 H 1 1.757 0.013 . 2 . . . . . . . . 5981 1 380 . 1 1 36 36 ARG HB3 H 1 1.72 0.013 . 2 . . . . . . . . 5981 1 381 . 1 1 36 36 ARG HD2 H 1 3.285 0.005 . 2 . . . . . . . . 5981 1 382 . 1 1 36 36 ARG HD3 H 1 3.098 0.007 . 2 . . . . . . . . 5981 1 383 . 1 1 36 36 ARG HE H 1 7.542 0.01 . 1 . . . . . . . . 5981 1 384 . 1 1 36 36 ARG HG2 H 1 1.403 0.008 . 2 . . . . . . . . 5981 1 385 . 1 1 36 36 ARG HG3 H 1 1.337 0.004 . 2 . . . . . . . . 5981 1 386 . 1 1 36 36 ARG N N 15 122.518 0.075 . 1 . . . . . . . . 5981 1 387 . 1 1 36 36 ARG NE N 15 82.778 0.1 . 1 . . . . . . . . 5981 1 388 . 1 1 37 37 MET C C 13 177.432 0.05 . 1 . . . . . . . . 5981 1 389 . 1 1 37 37 MET CA C 13 55.95 0.041 . 1 . . . . . . . . 5981 1 390 . 1 1 37 37 MET CB C 13 29.531 0.215 . 1 . . . . . . . . 5981 1 391 . 1 1 37 37 MET CE C 13 17.319 0.022 . 1 . . . . . . . . 5981 1 392 . 1 1 37 37 MET H H 1 8.378 0.003 . 1 . . . . . . . . 5981 1 393 . 1 1 37 37 MET HA H 1 3.911 0.011 . 1 . . . . . . . . 5981 1 394 . 1 1 37 37 MET HB2 H 1 0.664 0.005 . 2 . . . . . . . . 5981 1 395 . 1 1 37 37 MET HB3 H 1 0.722 0.013 . 2 . . . . . . . . 5981 1 396 . 1 1 37 37 MET HE1 H 1 1.872 0.005 . 1 . . . . . . . . 5981 1 397 . 1 1 37 37 MET HE2 H 1 1.872 0.005 . 1 . . . . . . . . 5981 1 398 . 1 1 37 37 MET HE3 H 1 1.872 0.005 . 1 . . . . . . . . 5981 1 399 . 1 1 37 37 MET N N 15 117.63 0.061 . 1 . . . . . . . . 5981 1 400 . 1 1 38 38 THR C C 13 176.91 0.05 . 1 . . . . . . . . 5981 1 401 . 1 1 38 38 THR CA C 13 62.746 0.032 . 1 . . . . . . . . 5981 1 402 . 1 1 38 38 THR CB C 13 69.692 0.077 . 1 . . . . . . . . 5981 1 403 . 1 1 38 38 THR CG2 C 13 21.559 0.012 . 1 . . . . . . . . 5981 1 404 . 1 1 38 38 THR H H 1 6.54 0.007 . 1 . . . . . . . . 5981 1 405 . 1 1 38 38 THR HA H 1 1.961 0.006 . 1 . . . . . . . . 5981 1 406 . 1 1 38 38 THR HB H 1 2.97 0.01 . 1 . . . . . . . . 5981 1 407 . 1 1 38 38 THR HG21 H 1 -0.159 0.008 . 1 . . . . . . . . 5981 1 408 . 1 1 38 38 THR HG22 H 1 -0.159 0.008 . 1 . . . . . . . . 5981 1 409 . 1 1 38 38 THR HG23 H 1 -0.159 0.008 . 1 . . . . . . . . 5981 1 410 . 1 1 38 38 THR N N 15 101.328 0.125 . 1 . . . . . . . . 5981 1 411 . 1 1 39 39 THR C C 13 175.768 0.05 . 1 . . . . . . . . 5981 1 412 . 1 1 39 39 THR CA C 13 64.934 0.217 . 1 . . . . . . . . 5981 1 413 . 1 1 39 39 THR CB C 13 68.775 0.042 . 1 . . . . . . . . 5981 1 414 . 1 1 39 39 THR H H 1 7.315 0.006 . 1 . . . . . . . . 5981 1 415 . 1 1 39 39 THR HA H 1 3.91 0.008 . 1 . . . . . . . . 5981 1 416 . 1 1 39 39 THR HB H 1 3.841 0.008 . 1 . . . . . . . . 5981 1 417 . 1 1 39 39 THR HG1 H 1 5.205 0.002 . 1 . . . . . . . . 5981 1 418 . 1 1 39 39 THR HG21 H 1 1.146 0.005 . 1 . . . . . . . . 5981 1 419 . 1 1 39 39 THR HG22 H 1 1.146 0.005 . 1 . . . . . . . . 5981 1 420 . 1 1 39 39 THR HG23 H 1 1.146 0.005 . 1 . . . . . . . . 5981 1 421 . 1 1 39 39 THR N N 15 116.089 0.092 . 1 . . . . . . . . 5981 1 422 . 1 1 40 40 THR C C 13 174.042 0.05 . 1 . . . . . . . . 5981 1 423 . 1 1 40 40 THR CA C 13 65.573 0.054 . 1 . . . . . . . . 5981 1 424 . 1 1 40 40 THR CB C 13 68.488 0.051 . 1 . . . . . . . . 5981 1 425 . 1 1 40 40 THR CG2 C 13 20.662 0.01 . 1 . . . . . . . . 5981 1 426 . 1 1 40 40 THR H H 1 7.093 0.005 . 1 . . . . . . . . 5981 1 427 . 1 1 40 40 THR HA H 1 3.908 0.006 . 1 . . . . . . . . 5981 1 428 . 1 1 40 40 THR HB H 1 4.155 0.008 . 1 . . . . . . . . 5981 1 429 . 1 1 40 40 THR HG21 H 1 1.14 0.007 . 1 . . . . . . . . 5981 1 430 . 1 1 40 40 THR HG22 H 1 1.14 0.007 . 1 . . . . . . . . 5981 1 431 . 1 1 40 40 THR HG23 H 1 1.14 0.007 . 1 . . . . . . . . 5981 1 432 . 1 1 40 40 THR N N 15 117.561 0.083 . 1 . . . . . . . . 5981 1 433 . 1 1 41 41 SER C C 13 175.022 0.05 . 1 . . . . . . . . 5981 1 434 . 1 1 41 41 SER CA C 13 56.637 0.054 . 1 . . . . . . . . 5981 1 435 . 1 1 41 41 SER CB C 13 64.759 0.081 . 1 . . . . . . . . 5981 1 436 . 1 1 41 41 SER H H 1 8.791 0.01 . 1 . . . . . . . . 5981 1 437 . 1 1 41 41 SER HA H 1 4.915 0.019 . 1 . . . . . . . . 5981 1 438 . 1 1 41 41 SER HB2 H 1 3.941 0.01 . 2 . . . . . . . . 5981 1 439 . 1 1 41 41 SER HB3 H 1 3.703 0.011 . 2 . . . . . . . . 5981 1 440 . 1 1 41 41 SER N N 15 126.938 0.117 . 1 . . . . . . . . 5981 1 441 . 1 1 42 42 SER C C 13 173.818 0.05 . 1 . . . . . . . . 5981 1 442 . 1 1 42 42 SER CA C 13 59.268 0.046 . 1 . . . . . . . . 5981 1 443 . 1 1 42 42 SER CB C 13 64.459 0.004 . 1 . . . . . . . . 5981 1 444 . 1 1 42 42 SER H H 1 9.672 0.009 . 1 . . . . . . . . 5981 1 445 . 1 1 42 42 SER HA H 1 4.471 0.003 . 1 . . . . . . . . 5981 1 446 . 1 1 42 42 SER HB2 H 1 4.024 0.012 . 2 . . . . . . . . 5981 1 447 . 1 1 42 42 SER HB3 H 1 3.88 0.01 . 2 . . . . . . . . 5981 1 448 . 1 1 42 42 SER N N 15 121.743 0.095 . 1 . . . . . . . . 5981 1 449 . 1 1 43 43 VAL C C 13 175.292 0.05 . 1 . . . . . . . . 5981 1 450 . 1 1 43 43 VAL CA C 13 61.206 0.148 . 1 . . . . . . . . 5981 1 451 . 1 1 43 43 VAL CB C 13 34.837 0.031 . 1 . . . . . . . . 5981 1 452 . 1 1 43 43 VAL CG1 C 13 21.241 0.05 . 2 . . . . . . . . 5981 1 453 . 1 1 43 43 VAL CG2 C 13 20.584 0.074 . 2 . . . . . . . . 5981 1 454 . 1 1 43 43 VAL H H 1 7.743 0.008 . 1 . . . . . . . . 5981 1 455 . 1 1 43 43 VAL HA H 1 4.221 0.006 . 1 . . . . . . . . 5981 1 456 . 1 1 43 43 VAL HB H 1 1.651 0.011 . 1 . . . . . . . . 5981 1 457 . 1 1 43 43 VAL HG11 H 1 0.886 0.007 . 2 . . . . . . . . 5981 1 458 . 1 1 43 43 VAL HG12 H 1 0.886 0.007 . 2 . . . . . . . . 5981 1 459 . 1 1 43 43 VAL HG13 H 1 0.886 0.007 . 2 . . . . . . . . 5981 1 460 . 1 1 43 43 VAL HG21 H 1 0.85 0.003 . 2 . . . . . . . . 5981 1 461 . 1 1 43 43 VAL HG22 H 1 0.85 0.003 . 2 . . . . . . . . 5981 1 462 . 1 1 43 43 VAL HG23 H 1 0.85 0.003 . 2 . . . . . . . . 5981 1 463 . 1 1 43 43 VAL N N 15 122.046 0.116 . 1 . . . . . . . . 5981 1 464 . 1 1 44 44 GLU C C 13 177.252 0.05 . 1 . . . . . . . . 5981 1 465 . 1 1 44 44 GLU CA C 13 58.052 0.068 . 1 . . . . . . . . 5981 1 466 . 1 1 44 44 GLU CB C 13 29.535 0.065 . 1 . . . . . . . . 5981 1 467 . 1 1 44 44 GLU CG C 13 36.063 0.05 . 1 . . . . . . . . 5981 1 468 . 1 1 44 44 GLU H H 1 8.792 0.005 . 1 . . . . . . . . 5981 1 469 . 1 1 44 44 GLU HA H 1 4.085 0.004 . 1 . . . . . . . . 5981 1 470 . 1 1 44 44 GLU HB2 H 1 1.99 0.015 . 2 . . . . . . . . 5981 1 471 . 1 1 44 44 GLU HB3 H 1 1.948 0.012 . 2 . . . . . . . . 5981 1 472 . 1 1 44 44 GLU HG2 H 1 2.269 0.008 . 2 . . . . . . . . 5981 1 473 . 1 1 44 44 GLU N N 15 129.05 0.046 . 1 . . . . . . . . 5981 1 474 . 1 1 45 45 GLY C C 13 174.199 0.05 . 1 . . . . . . . . 5981 1 475 . 1 1 45 45 GLY CA C 13 45.266 0.068 . 1 . . . . . . . . 5981 1 476 . 1 1 45 45 GLY H H 1 8.96 0.004 . 1 . . . . . . . . 5981 1 477 . 1 1 45 45 GLY HA2 H 1 4.237 0.008 . 2 . . . . . . . . 5981 1 478 . 1 1 45 45 GLY HA3 H 1 3.711 0.008 . 2 . . . . . . . . 5981 1 479 . 1 1 45 45 GLY N N 15 112.977 0.078 . 1 . . . . . . . . 5981 1 480 . 1 1 46 46 LYS C C 13 175.202 0.05 . 1 . . . . . . . . 5981 1 481 . 1 1 46 46 LYS CA C 13 55.388 0.036 . 1 . . . . . . . . 5981 1 482 . 1 1 46 46 LYS CB C 13 36.576 0.064 . 1 . . . . . . . . 5981 1 483 . 1 1 46 46 LYS CG C 13 26.393 0.021 . 1 . . . . . . . . 5981 1 484 . 1 1 46 46 LYS H H 1 7.557 0.005 . 1 . . . . . . . . 5981 1 485 . 1 1 46 46 LYS HA H 1 4.72 0.007 . 1 . . . . . . . . 5981 1 486 . 1 1 46 46 LYS HB2 H 1 1.662 0.028 . 2 . . . . . . . . 5981 1 487 . 1 1 46 46 LYS HB3 H 1 1.591 0.007 . 2 . . . . . . . . 5981 1 488 . 1 1 46 46 LYS HD2 H 1 2.817 0.01 . 2 . . . . . . . . 5981 1 489 . 1 1 46 46 LYS HE2 H 1 2.803 0.001 . 2 . . . . . . . . 5981 1 490 . 1 1 46 46 LYS HG2 H 1 1.253 0.005 . 2 . . . . . . . . 5981 1 491 . 1 1 46 46 LYS HG3 H 1 1.101 0.008 . 2 . . . . . . . . 5981 1 492 . 1 1 46 46 LYS N N 15 118.166 0.12 . 1 . . . . . . . . 5981 1 493 . 1 1 47 47 GLN C C 13 174.555 0.05 . 1 . . . . . . . . 5981 1 494 . 1 1 47 47 GLN CA C 13 54.038 0.034 . 1 . . . . . . . . 5981 1 495 . 1 1 47 47 GLN CB C 13 34.328 0.104 . 1 . . . . . . . . 5981 1 496 . 1 1 47 47 GLN CD C 13 179.744 0.004 . 1 . . . . . . . . 5981 1 497 . 1 1 47 47 GLN CG C 13 34.418 0.05 . 1 . . . . . . . . 5981 1 498 . 1 1 47 47 GLN H H 1 8.422 0.009 . 1 . . . . . . . . 5981 1 499 . 1 1 47 47 GLN HA H 1 4.848 0.01 . 1 . . . . . . . . 5981 1 500 . 1 1 47 47 GLN HB3 H 1 1.854 0.01 . 2 . . . . . . . . 5981 1 501 . 1 1 47 47 GLN HE21 H 1 7.065 0.001 . 2 . . . . . . . . 5981 1 502 . 1 1 47 47 GLN HE22 H 1 6.521 0.004 . 2 . . . . . . . . 5981 1 503 . 1 1 47 47 GLN HG2 H 1 2.321 0.003 . 2 . . . . . . . . 5981 1 504 . 1 1 47 47 GLN N N 15 117.931 0.126 . 1 . . . . . . . . 5981 1 505 . 1 1 47 47 GLN NE2 N 15 108.237 0.094 . 1 . . . . . . . . 5981 1 506 . 1 1 48 48 ASN C C 13 174.24 0.05 . 1 . . . . . . . . 5981 1 507 . 1 1 48 48 ASN CA C 13 51.603 0.097 . 1 . . . . . . . . 5981 1 508 . 1 1 48 48 ASN CB C 13 39.095 0.039 . 1 . . . . . . . . 5981 1 509 . 1 1 48 48 ASN H H 1 9.988 0.006 . 1 . . . . . . . . 5981 1 510 . 1 1 48 48 ASN HA H 1 5.525 0.015 . 1 . . . . . . . . 5981 1 511 . 1 1 48 48 ASN HB2 H 1 3.214 0.021 . 2 . . . . . . . . 5981 1 512 . 1 1 48 48 ASN HB3 H 1 2.846 0.01 . 2 . . . . . . . . 5981 1 513 . 1 1 48 48 ASN HD21 H 1 6.766 0.011 . 2 . . . . . . . . 5981 1 514 . 1 1 48 48 ASN HD22 H 1 6.324 0.004 . 2 . . . . . . . . 5981 1 515 . 1 1 48 48 ASN N N 15 120.58 0.127 . 1 . . . . . . . . 5981 1 516 . 1 1 48 48 ASN ND2 N 15 108.017 0.05 . 1 . . . . . . . . 5981 1 517 . 1 1 49 49 LEU C C 13 175.481 0.05 . 1 . . . . . . . . 5981 1 518 . 1 1 49 49 LEU CA C 13 53.466 0.079 . 1 . . . . . . . . 5981 1 519 . 1 1 49 49 LEU CB C 13 47.227 0.034 . 1 . . . . . . . . 5981 1 520 . 1 1 49 49 LEU CD1 C 13 25.545 0.018 . 1 . . . . . . . . 5981 1 521 . 1 1 49 49 LEU CG C 13 28.322 0.05 . 1 . . . . . . . . 5981 1 522 . 1 1 49 49 LEU H H 1 8.999 0.004 . 1 . . . . . . . . 5981 1 523 . 1 1 49 49 LEU HA H 1 5.287 0.017 . 1 . . . . . . . . 5981 1 524 . 1 1 49 49 LEU HB2 H 1 1.854 0.004 . 2 . . . . . . . . 5981 1 525 . 1 1 49 49 LEU HB3 H 1 1.386 0.006 . 2 . . . . . . . . 5981 1 526 . 1 1 49 49 LEU HD11 H 1 0.797 0.003 . 1 . . . . . . . . 5981 1 527 . 1 1 49 49 LEU HD12 H 1 0.797 0.003 . 1 . . . . . . . . 5981 1 528 . 1 1 49 49 LEU HD13 H 1 0.797 0.003 . 1 . . . . . . . . 5981 1 529 . 1 1 49 49 LEU HD21 H 1 0.736 0.006 . 1 . . . . . . . . 5981 1 530 . 1 1 49 49 LEU HD22 H 1 0.736 0.006 . 1 . . . . . . . . 5981 1 531 . 1 1 49 49 LEU HD23 H 1 0.736 0.006 . 1 . . . . . . . . 5981 1 532 . 1 1 49 49 LEU HG H 1 1.357 0.008 . 1 . . . . . . . . 5981 1 533 . 1 1 49 49 LEU N N 15 123.572 0.108 . 1 . . . . . . . . 5981 1 534 . 1 1 50 50 VAL C C 13 173.071 0.05 . 1 . . . . . . . . 5981 1 535 . 1 1 50 50 VAL CA C 13 58.409 0.063 . 1 . . . . . . . . 5981 1 536 . 1 1 50 50 VAL CB C 13 33.727 0.05 . 1 . . . . . . . . 5981 1 537 . 1 1 50 50 VAL CG1 C 13 23.271 0.059 . 2 . . . . . . . . 5981 1 538 . 1 1 50 50 VAL CG2 C 13 20.666 0.05 . 2 . . . . . . . . 5981 1 539 . 1 1 50 50 VAL H H 1 9.535 0.007 . 1 . . . . . . . . 5981 1 540 . 1 1 50 50 VAL HA H 1 5.683 0.01 . 1 . . . . . . . . 5981 1 541 . 1 1 50 50 VAL HB H 1 2.083 0.006 . 1 . . . . . . . . 5981 1 542 . 1 1 50 50 VAL HG11 H 1 0.831 0.009 . 2 . . . . . . . . 5981 1 543 . 1 1 50 50 VAL HG12 H 1 0.831 0.009 . 2 . . . . . . . . 5981 1 544 . 1 1 50 50 VAL HG13 H 1 0.831 0.009 . 2 . . . . . . . . 5981 1 545 . 1 1 50 50 VAL HG21 H 1 1.042 0.008 . 2 . . . . . . . . 5981 1 546 . 1 1 50 50 VAL HG22 H 1 1.042 0.008 . 2 . . . . . . . . 5981 1 547 . 1 1 50 50 VAL HG23 H 1 1.042 0.008 . 2 . . . . . . . . 5981 1 548 . 1 1 50 50 VAL N N 15 119.818 0.077 . 1 . . . . . . . . 5981 1 549 . 1 1 51 51 ILE C C 13 174.744 0.05 . 1 . . . . . . . . 5981 1 550 . 1 1 51 51 ILE CA C 13 60.392 0.07 . 1 . . . . . . . . 5981 1 551 . 1 1 51 51 ILE CB C 13 40.579 0.068 . 1 . . . . . . . . 5981 1 552 . 1 1 51 51 ILE CD1 C 13 14.451 0.221 . 1 . . . . . . . . 5981 1 553 . 1 1 51 51 ILE CG2 C 13 16.666 0.027 . 1 . . . . . . . . 5981 1 554 . 1 1 51 51 ILE H H 1 9.133 0.004 . 1 . . . . . . . . 5981 1 555 . 1 1 51 51 ILE HA H 1 4.926 0.01 . 1 . . . . . . . . 5981 1 556 . 1 1 51 51 ILE HB H 1 1.606 0.009 . 1 . . . . . . . . 5981 1 557 . 1 1 51 51 ILE HD11 H 1 0.555 0.004 . 1 . . . . . . . . 5981 1 558 . 1 1 51 51 ILE HD12 H 1 0.555 0.004 . 1 . . . . . . . . 5981 1 559 . 1 1 51 51 ILE HD13 H 1 0.555 0.004 . 1 . . . . . . . . 5981 1 560 . 1 1 51 51 ILE HG21 H 1 0.569 0.007 . 1 . . . . . . . . 5981 1 561 . 1 1 51 51 ILE HG22 H 1 0.569 0.007 . 1 . . . . . . . . 5981 1 562 . 1 1 51 51 ILE HG23 H 1 0.569 0.007 . 1 . . . . . . . . 5981 1 563 . 1 1 51 51 ILE N N 15 124.137 0.12 . 1 . . . . . . . . 5981 1 564 . 1 1 52 52 MET C C 13 174.492 0.05 . 1 . . . . . . . . 5981 1 565 . 1 1 52 52 MET CA C 13 52.375 0.084 . 1 . . . . . . . . 5981 1 566 . 1 1 52 52 MET CB C 13 39.857 0.013 . 1 . . . . . . . . 5981 1 567 . 1 1 52 52 MET CE C 13 17.961 0.023 . 1 . . . . . . . . 5981 1 568 . 1 1 52 52 MET H H 1 8.737 0.007 . 1 . . . . . . . . 5981 1 569 . 1 1 52 52 MET HA H 1 5.644 0.008 . 1 . . . . . . . . 5981 1 570 . 1 1 52 52 MET HB2 H 1 2.066 0.012 . 2 . . . . . . . . 5981 1 571 . 1 1 52 52 MET HB3 H 1 1.908 0.005 . 2 . . . . . . . . 5981 1 572 . 1 1 52 52 MET HE1 H 1 2.009 0.003 . 1 . . . . . . . . 5981 1 573 . 1 1 52 52 MET HE2 H 1 2.009 0.003 . 1 . . . . . . . . 5981 1 574 . 1 1 52 52 MET HE3 H 1 2.009 0.003 . 1 . . . . . . . . 5981 1 575 . 1 1 52 52 MET N N 15 124.022 0.114 . 1 . . . . . . . . 5981 1 576 . 1 1 53 53 GLY C C 13 173.422 0.05 . 1 . . . . . . . . 5981 1 577 . 1 1 53 53 GLY CA C 13 44.093 0.05 . 1 . . . . . . . . 5981 1 578 . 1 1 53 53 GLY H H 1 9.166 0.006 . 1 . . . . . . . . 5981 1 579 . 1 1 53 53 GLY HA2 H 1 4.165 0.008 . 2 . . . . . . . . 5981 1 580 . 1 1 53 53 GLY HA3 H 1 4.048 0.013 . 2 . . . . . . . . 5981 1 581 . 1 1 53 53 GLY N N 15 106.615 0.128 . 1 . . . . . . . . 5981 1 582 . 1 1 54 54 LYS C C 13 177.522 0.05 . 1 . . . . . . . . 5981 1 583 . 1 1 54 54 LYS CA C 13 60.397 0.045 . 1 . . . . . . . . 5981 1 584 . 1 1 54 54 LYS CB C 13 33.709 0.013 . 1 . . . . . . . . 5981 1 585 . 1 1 54 54 LYS H H 1 7.65 0.003 . 1 . . . . . . . . 5981 1 586 . 1 1 54 54 LYS HA H 1 3.827 0.004 . 1 . . . . . . . . 5981 1 587 . 1 1 54 54 LYS HB2 H 1 2.24 0.003 . 2 . . . . . . . . 5981 1 588 . 1 1 54 54 LYS HB3 H 1 2.04 0.005 . 2 . . . . . . . . 5981 1 589 . 1 1 54 54 LYS N N 15 119.138 0.14 . 1 . . . . . . . . 5981 1 590 . 1 1 55 55 LYS C C 13 180.282 0.05 . 1 . . . . . . . . 5981 1 591 . 1 1 55 55 LYS CA C 13 59.739 0.015 . 1 . . . . . . . . 5981 1 592 . 1 1 55 55 LYS CB C 13 30.494 0.027 . 1 . . . . . . . . 5981 1 593 . 1 1 55 55 LYS CE C 13 37.634 0.019 . 1 . . . . . . . . 5981 1 594 . 1 1 55 55 LYS H H 1 7.722 0.012 . 1 . . . . . . . . 5981 1 595 . 1 1 55 55 LYS HA H 1 4.37 0.008 . 1 . . . . . . . . 5981 1 596 . 1 1 55 55 LYS HB2 H 1 2.267 0.01 . 2 . . . . . . . . 5981 1 597 . 1 1 55 55 LYS HB3 H 1 2.058 0.006 . 2 . . . . . . . . 5981 1 598 . 1 1 55 55 LYS N N 15 114.393 0.123 . 1 . . . . . . . . 5981 1 599 . 1 1 56 56 THR C C 13 175.858 0.05 . 1 . . . . . . . . 5981 1 600 . 1 1 56 56 THR CA C 13 69.176 0.033 . 1 . . . . . . . . 5981 1 601 . 1 1 56 56 THR CB C 13 67.712 0.097 . 1 . . . . . . . . 5981 1 602 . 1 1 56 56 THR H H 1 8.636 0.006 . 1 . . . . . . . . 5981 1 603 . 1 1 56 56 THR HA H 1 3.611 0.008 . 1 . . . . . . . . 5981 1 604 . 1 1 56 56 THR HB H 1 3.99 0.008 . 1 . . . . . . . . 5981 1 605 . 1 1 56 56 THR HG1 H 1 6.039 0.004 . 1 . . . . . . . . 5981 1 606 . 1 1 56 56 THR HG21 H 1 0.982 0.006 . 1 . . . . . . . . 5981 1 607 . 1 1 56 56 THR HG22 H 1 0.982 0.006 . 1 . . . . . . . . 5981 1 608 . 1 1 56 56 THR HG23 H 1 0.982 0.006 . 1 . . . . . . . . 5981 1 609 . 1 1 56 56 THR N N 15 121.685 0.084 . 1 . . . . . . . . 5981 1 610 . 1 1 57 57 TRP C C 13 175.885 0.05 . 1 . . . . . . . . 5981 1 611 . 1 1 57 57 TRP CA C 13 61.087 0.059 . 1 . . . . . . . . 5981 1 612 . 1 1 57 57 TRP CB C 13 28.719 0.05 . 1 . . . . . . . . 5981 1 613 . 1 1 57 57 TRP CD1 C 13 126.157 0.05 . 1 . . . . . . . . 5981 1 614 . 1 1 57 57 TRP CE3 C 13 122.501 0.05 . 1 . . . . . . . . 5981 1 615 . 1 1 57 57 TRP CH2 C 13 121.8 0.05 . 1 . . . . . . . . 5981 1 616 . 1 1 57 57 TRP CZ2 C 13 114.003 0.05 . 1 . . . . . . . . 5981 1 617 . 1 1 57 57 TRP CZ3 C 13 120.415 0.05 . 1 . . . . . . . . 5981 1 618 . 1 1 57 57 TRP H H 1 7.703 0.004 . 1 . . . . . . . . 5981 1 619 . 1 1 57 57 TRP HA H 1 4.178 0.009 . 1 . . . . . . . . 5981 1 620 . 1 1 57 57 TRP HD1 H 1 4.694 0.007 . 1 . . . . . . . . 5981 1 621 . 1 1 57 57 TRP HE1 H 1 9.728 0.011 . 1 . . . . . . . . 5981 1 622 . 1 1 57 57 TRP HE3 H 1 7.935 0.004 . 1 . . . . . . . . 5981 1 623 . 1 1 57 57 TRP HH2 H 1 6.311 0.009 . 1 . . . . . . . . 5981 1 624 . 1 1 57 57 TRP HZ2 H 1 7.387 0.009 . 1 . . . . . . . . 5981 1 625 . 1 1 57 57 TRP HZ3 H 1 7.322 0.007 . 1 . . . . . . . . 5981 1 626 . 1 1 57 57 TRP N N 15 121.333 0.067 . 1 . . . . . . . . 5981 1 627 . 1 1 57 57 TRP NE1 N 15 129.57 0.135 . 1 . . . . . . . . 5981 1 628 . 1 1 58 58 PHE C C 13 176.425 0.05 . 1 . . . . . . . . 5981 1 629 . 1 1 58 58 PHE CA C 13 61.153 0.059 . 1 . . . . . . . . 5981 1 630 . 1 1 58 58 PHE CB C 13 38.818 0.05 . 1 . . . . . . . . 5981 1 631 . 1 1 58 58 PHE CD1 C 13 132.648 0.05 . 1 . . . . . . . . 5981 1 632 . 1 1 58 58 PHE CE1 C 13 131.104 0.05 . 1 . . . . . . . . 5981 1 633 . 1 1 58 58 PHE CZ C 13 129.959 0.05 . 1 . . . . . . . . 5981 1 634 . 1 1 58 58 PHE H H 1 7.424 0.006 . 1 . . . . . . . . 5981 1 635 . 1 1 58 58 PHE HA H 1 3.949 0.01 . 1 . . . . . . . . 5981 1 636 . 1 1 58 58 PHE HB2 H 1 3.378 0.004 . 2 . . . . . . . . 5981 1 637 . 1 1 58 58 PHE HB3 H 1 2.868 0.006 . 2 . . . . . . . . 5981 1 638 . 1 1 58 58 PHE HD1 H 1 7.574 0.006 . 1 . . . . . . . . 5981 1 639 . 1 1 58 58 PHE HE1 H 1 7.431 0.005 . 1 . . . . . . . . 5981 1 640 . 1 1 58 58 PHE HZ H 1 7.547 0.005 . 1 . . . . . . . . 5981 1 641 . 1 1 58 58 PHE N N 15 109.719 0.109 . 1 . . . . . . . . 5981 1 642 . 1 1 59 59 SER C C 13 174.447 0.05 . 1 . . . . . . . . 5981 1 643 . 1 1 59 59 SER CA C 13 59.974 0.037 . 1 . . . . . . . . 5981 1 644 . 1 1 59 59 SER CB C 13 63.758 0.007 . 1 . . . . . . . . 5981 1 645 . 1 1 59 59 SER H H 1 7.882 0.005 . 1 . . . . . . . . 5981 1 646 . 1 1 59 59 SER HA H 1 4.367 0.002 . 1 . . . . . . . . 5981 1 647 . 1 1 59 59 SER HB2 H 1 4.088 0.01 . 2 . . . . . . . . 5981 1 648 . 1 1 59 59 SER HB3 H 1 3.939 0.005 . 2 . . . . . . . . 5981 1 649 . 1 1 59 59 SER N N 15 116.96 0.079 . 1 . . . . . . . . 5981 1 650 . 1 1 60 60 ILE CA C 13 59.426 0.097 . 1 . . . . . . . . 5981 1 651 . 1 1 60 60 ILE CB C 13 38.481 0.016 . 1 . . . . . . . . 5981 1 652 . 1 1 60 60 ILE CD1 C 13 12.817 0.05 . 1 . . . . . . . . 5981 1 653 . 1 1 60 60 ILE CG1 C 13 27.364 0.082 . 1 . . . . . . . . 5981 1 654 . 1 1 60 60 ILE CG2 C 13 16.815 0.025 . 1 . . . . . . . . 5981 1 655 . 1 1 60 60 ILE H H 1 7.216 0.004 . 1 . . . . . . . . 5981 1 656 . 1 1 60 60 ILE HA H 1 3.731 0.007 . 1 . . . . . . . . 5981 1 657 . 1 1 60 60 ILE HB H 1 1.283 0.01 . 1 . . . . . . . . 5981 1 658 . 1 1 60 60 ILE HD11 H 1 0.331 0.021 . 1 . . . . . . . . 5981 1 659 . 1 1 60 60 ILE HD12 H 1 0.331 0.021 . 1 . . . . . . . . 5981 1 660 . 1 1 60 60 ILE HD13 H 1 0.331 0.021 . 1 . . . . . . . . 5981 1 661 . 1 1 60 60 ILE HG12 H 1 1.554 0.006 . 2 . . . . . . . . 5981 1 662 . 1 1 60 60 ILE HG13 H 1 0.247 0.001 . 2 . . . . . . . . 5981 1 663 . 1 1 60 60 ILE HG21 H 1 0.519 0.004 . 1 . . . . . . . . 5981 1 664 . 1 1 60 60 ILE HG22 H 1 0.519 0.004 . 1 . . . . . . . . 5981 1 665 . 1 1 60 60 ILE HG23 H 1 0.519 0.004 . 1 . . . . . . . . 5981 1 666 . 1 1 60 60 ILE N N 15 126.764 0.137 . 1 . . . . . . . . 5981 1 667 . 1 1 61 61 PRO C C 13 177.692 0.05 . 1 . . . . . . . . 5981 1 668 . 1 1 61 61 PRO CA C 13 63.258 0.016 . 1 . . . . . . . . 5981 1 669 . 1 1 61 61 PRO CB C 13 32.127 0.044 . 1 . . . . . . . . 5981 1 670 . 1 1 61 61 PRO CD C 13 50.643 0.043 . 1 . . . . . . . . 5981 1 671 . 1 1 61 61 PRO HA H 1 4.167 0.004 . 1 . . . . . . . . 5981 1 672 . 1 1 61 61 PRO HB2 H 1 2.316 0.01 . 2 . . . . . . . . 5981 1 673 . 1 1 61 61 PRO HD2 H 1 3.978 0.002 . 2 . . . . . . . . 5981 1 674 . 1 1 61 61 PRO HD3 H 1 3.52 0.007 . 2 . . . . . . . . 5981 1 675 . 1 1 61 61 PRO HG2 H 1 2.045 0.01 . 2 . . . . . . . . 5981 1 676 . 1 1 62 62 GLU C C 13 178.169 0.05 . 1 . . . . . . . . 5981 1 677 . 1 1 62 62 GLU CA C 13 60.656 0.045 . 1 . . . . . . . . 5981 1 678 . 1 1 62 62 GLU CB C 13 29.749 0.048 . 1 . . . . . . . . 5981 1 679 . 1 1 62 62 GLU CG C 13 36.328 0.008 . 1 . . . . . . . . 5981 1 680 . 1 1 62 62 GLU H H 1 8.659 0.003 . 1 . . . . . . . . 5981 1 681 . 1 1 62 62 GLU HA H 1 3.432 0.004 . 1 . . . . . . . . 5981 1 682 . 1 1 62 62 GLU HB2 H 1 2.019 0.011 . 2 . . . . . . . . 5981 1 683 . 1 1 62 62 GLU HB3 H 1 1.951 0.004 . 2 . . . . . . . . 5981 1 684 . 1 1 62 62 GLU HG2 H 1 2.283 0.017 . 2 . . . . . . . . 5981 1 685 . 1 1 62 62 GLU HG3 H 1 2.222 0.008 . 2 . . . . . . . . 5981 1 686 . 1 1 62 62 GLU N N 15 124.762 0.085 . 1 . . . . . . . . 5981 1 687 . 1 1 63 63 LYS C C 13 176.623 0.05 . 1 . . . . . . . . 5981 1 688 . 1 1 63 63 LYS CA C 13 57.853 0.044 . 1 . . . . . . . . 5981 1 689 . 1 1 63 63 LYS CB C 13 31.619 0.015 . 1 . . . . . . . . 5981 1 690 . 1 1 63 63 LYS H H 1 8.379 0.005 . 1 . . . . . . . . 5981 1 691 . 1 1 63 63 LYS HB2 H 1 1.778 0.01 . 2 . . . . . . . . 5981 1 692 . 1 1 63 63 LYS N N 15 115.177 0.015 . 1 . . . . . . . . 5981 1 693 . 1 1 64 64 ASN C C 13 171.876 0.05 . 1 . . . . . . . . 5981 1 694 . 1 1 64 64 ASN CA C 13 52.17 0.023 . 1 . . . . . . . . 5981 1 695 . 1 1 64 64 ASN CB C 13 40.028 0.039 . 1 . . . . . . . . 5981 1 696 . 1 1 64 64 ASN CG C 13 177.225 0.004 . 1 . . . . . . . . 5981 1 697 . 1 1 64 64 ASN H H 1 8.273 0.005 . 1 . . . . . . . . 5981 1 698 . 1 1 64 64 ASN HA H 1 4.815 0.007 . 1 . . . . . . . . 5981 1 699 . 1 1 64 64 ASN HB2 H 1 2.99 0.005 . 2 . . . . . . . . 5981 1 700 . 1 1 64 64 ASN HB3 H 1 2.315 0.003 . 2 . . . . . . . . 5981 1 701 . 1 1 64 64 ASN HD21 H 1 6.965 0.006 . 2 . . . . . . . . 5981 1 702 . 1 1 64 64 ASN HD22 H 1 7.326 0.011 . 2 . . . . . . . . 5981 1 703 . 1 1 64 64 ASN N N 15 117.359 0.074 . 1 . . . . . . . . 5981 1 704 . 1 1 64 64 ASN ND2 N 15 110.087 0.037 . 1 . . . . . . . . 5981 1 705 . 1 1 65 65 ARG CA C 13 53.239 0.043 . 1 . . . . . . . . 5981 1 706 . 1 1 65 65 ARG CB C 13 32.239 0.042 . 1 . . . . . . . . 5981 1 707 . 1 1 65 65 ARG CD C 13 42.865 0.016 . 1 . . . . . . . . 5981 1 708 . 1 1 65 65 ARG H H 1 7.133 0.005 . 1 . . . . . . . . 5981 1 709 . 1 1 65 65 ARG HA H 1 4.049 0.009 . 1 . . . . . . . . 5981 1 710 . 1 1 65 65 ARG HB2 H 1 1.246 0.002 . 2 . . . . . . . . 5981 1 711 . 1 1 65 65 ARG HB3 H 1 0.911 0.007 . 2 . . . . . . . . 5981 1 712 . 1 1 65 65 ARG HD2 H 1 0.897 0.01 . 2 . . . . . . . . 5981 1 713 . 1 1 65 65 ARG HD3 H 1 2.209 0.013 . 2 . . . . . . . . 5981 1 714 . 1 1 65 65 ARG HE H 1 6.374 0.011 . 1 . . . . . . . . 5981 1 715 . 1 1 65 65 ARG N N 15 116.829 0.08 . 1 . . . . . . . . 5981 1 716 . 1 1 65 65 ARG NE N 15 85.665 0.1 . 1 . . . . . . . . 5981 1 717 . 1 1 66 66 PRO C C 13 175.283 0.05 . 1 . . . . . . . . 5981 1 718 . 1 1 66 66 PRO CA C 13 62.33 0.129 . 1 . . . . . . . . 5981 1 719 . 1 1 66 66 PRO CB C 13 33.761 0.002 . 1 . . . . . . . . 5981 1 720 . 1 1 66 66 PRO CD C 13 50.189 0.012 . 1 . . . . . . . . 5981 1 721 . 1 1 66 66 PRO HA H 1 4.245 0.008 . 1 . . . . . . . . 5981 1 722 . 1 1 66 66 PRO HB2 H 1 1.957 0.01 . 2 . . . . . . . . 5981 1 723 . 1 1 66 66 PRO HB3 H 1 1.724 0.01 . 2 . . . . . . . . 5981 1 724 . 1 1 66 66 PRO HD2 H 1 3.833 0.005 . 2 . . . . . . . . 5981 1 725 . 1 1 66 66 PRO HD3 H 1 3.24 0.003 . 2 . . . . . . . . 5981 1 726 . 1 1 67 67 LEU C C 13 179.517 0.05 . 1 . . . . . . . . 5981 1 727 . 1 1 67 67 LEU CA C 13 55.679 0.07 . 1 . . . . . . . . 5981 1 728 . 1 1 67 67 LEU CB C 13 39.474 0.084 . 1 . . . . . . . . 5981 1 729 . 1 1 67 67 LEU H H 1 9.313 0.005 . 1 . . . . . . . . 5981 1 730 . 1 1 67 67 LEU HA H 1 4.339 0.005 . 1 . . . . . . . . 5981 1 731 . 1 1 67 67 LEU HB2 H 1 1.101 0.01 . 2 . . . . . . . . 5981 1 732 . 1 1 67 67 LEU HB3 H 1 1.732 0.01 . 2 . . . . . . . . 5981 1 733 . 1 1 67 67 LEU HD11 H 1 0.991 0.007 . 2 . . . . . . . . 5981 1 734 . 1 1 67 67 LEU HD12 H 1 0.991 0.007 . 2 . . . . . . . . 5981 1 735 . 1 1 67 67 LEU HD13 H 1 0.991 0.007 . 2 . . . . . . . . 5981 1 736 . 1 1 67 67 LEU HD21 H 1 0.92 0.002 . 2 . . . . . . . . 5981 1 737 . 1 1 67 67 LEU HD22 H 1 0.92 0.002 . 2 . . . . . . . . 5981 1 738 . 1 1 67 67 LEU HD23 H 1 0.92 0.002 . 2 . . . . . . . . 5981 1 739 . 1 1 67 67 LEU HG H 1 1.824 0.005 . 1 . . . . . . . . 5981 1 740 . 1 1 67 67 LEU N N 15 119.443 0.075 . 1 . . . . . . . . 5981 1 741 . 1 1 68 68 LYS C C 13 179.212 0.05 . 1 . . . . . . . . 5981 1 742 . 1 1 68 68 LYS CA C 13 57.894 0.044 . 1 . . . . . . . . 5981 1 743 . 1 1 68 68 LYS CB C 13 33.073 0.158 . 1 . . . . . . . . 5981 1 744 . 1 1 68 68 LYS H H 1 8.582 0.004 . 1 . . . . . . . . 5981 1 745 . 1 1 68 68 LYS HA H 1 4.116 0.002 . 1 . . . . . . . . 5981 1 746 . 1 1 68 68 LYS HB2 H 1 1.845 0.001 . 2 . . . . . . . . 5981 1 747 . 1 1 68 68 LYS N N 15 127.436 0.079 . 1 . . . . . . . . 5981 1 748 . 1 1 69 69 GLY C C 13 172.568 0.05 . 1 . . . . . . . . 5981 1 749 . 1 1 69 69 GLY CA C 13 46.008 0.059 . 1 . . . . . . . . 5981 1 750 . 1 1 69 69 GLY H H 1 9.206 0.009 . 1 . . . . . . . . 5981 1 751 . 1 1 69 69 GLY HA2 H 1 4.063 0.017 . 2 . . . . . . . . 5981 1 752 . 1 1 69 69 GLY HA3 H 1 3.8 0.007 . 2 . . . . . . . . 5981 1 753 . 1 1 69 69 GLY N N 15 112.245 0.048 . 1 . . . . . . . . 5981 1 754 . 1 1 70 70 ARG C C 13 174.869 0.05 . 1 . . . . . . . . 5981 1 755 . 1 1 70 70 ARG CA C 13 54.141 0.049 . 1 . . . . . . . . 5981 1 756 . 1 1 70 70 ARG CB C 13 35.35 0.038 . 1 . . . . . . . . 5981 1 757 . 1 1 70 70 ARG H H 1 7.447 0.002 . 1 . . . . . . . . 5981 1 758 . 1 1 70 70 ARG HA H 1 4.706 0.01 . 1 . . . . . . . . 5981 1 759 . 1 1 70 70 ARG HB2 H 1 1.877 0.01 . 2 . . . . . . . . 5981 1 760 . 1 1 70 70 ARG HE H 1 5.901 0.003 . 1 . . . . . . . . 5981 1 761 . 1 1 70 70 ARG N N 15 117.842 0.115 . 1 . . . . . . . . 5981 1 762 . 1 1 70 70 ARG NE N 15 85.572 0.1 . 1 . . . . . . . . 5981 1 763 . 1 1 71 71 ILE CA C 13 61.318 0.124 . 1 . . . . . . . . 5981 1 764 . 1 1 71 71 ILE CB C 13 38.523 0.08 . 1 . . . . . . . . 5981 1 765 . 1 1 71 71 ILE CD1 C 13 13.778 0.034 . 1 . . . . . . . . 5981 1 766 . 1 1 71 71 ILE CG2 C 13 19.002 0.019 . 1 . . . . . . . . 5981 1 767 . 1 1 71 71 ILE H H 1 9.019 0.008 . 1 . . . . . . . . 5981 1 768 . 1 1 71 71 ILE HA H 1 4.138 0.01 . 1 . . . . . . . . 5981 1 769 . 1 1 71 71 ILE HB H 1 1.684 0.003 . 1 . . . . . . . . 5981 1 770 . 1 1 71 71 ILE HD11 H 1 0.681 0.004 . 1 . . . . . . . . 5981 1 771 . 1 1 71 71 ILE HD12 H 1 0.681 0.004 . 1 . . . . . . . . 5981 1 772 . 1 1 71 71 ILE HD13 H 1 0.681 0.004 . 1 . . . . . . . . 5981 1 773 . 1 1 71 71 ILE HG12 H 1 1.527 0.006 . 2 . . . . . . . . 5981 1 774 . 1 1 71 71 ILE HG13 H 1 0.855 0.004 . 2 . . . . . . . . 5981 1 775 . 1 1 71 71 ILE HG21 H 1 1.03 0.014 . 1 . . . . . . . . 5981 1 776 . 1 1 71 71 ILE HG22 H 1 1.03 0.014 . 1 . . . . . . . . 5981 1 777 . 1 1 71 71 ILE HG23 H 1 1.03 0.014 . 1 . . . . . . . . 5981 1 778 . 1 1 71 71 ILE N N 15 124.694 0.09 . 1 . . . . . . . . 5981 1 779 . 1 1 72 72 ASN C C 13 172.712 0.05 . 1 . . . . . . . . 5981 1 780 . 1 1 72 72 ASN CA C 13 53.48 0.031 . 1 . . . . . . . . 5981 1 781 . 1 1 72 72 ASN CB C 13 41.248 0.062 . 1 . . . . . . . . 5981 1 782 . 1 1 72 72 ASN CG C 13 176.173 0.005 . 1 . . . . . . . . 5981 1 783 . 1 1 72 72 ASN H H 1 12.919 0.009 . 1 . . . . . . . . 5981 1 784 . 1 1 72 72 ASN HA H 1 5.242 0.009 . 1 . . . . . . . . 5981 1 785 . 1 1 72 72 ASN HB2 H 1 3.194 0.006 . 2 . . . . . . . . 5981 1 786 . 1 1 72 72 ASN HB3 H 1 2.391 0.004 . 2 . . . . . . . . 5981 1 787 . 1 1 72 72 ASN HD21 H 1 7.573 0.003 . 2 . . . . . . . . 5981 1 788 . 1 1 72 72 ASN HD22 H 1 6.994 0.006 . 2 . . . . . . . . 5981 1 789 . 1 1 72 72 ASN N N 15 131.529 0.1 . 1 . . . . . . . . 5981 1 790 . 1 1 72 72 ASN ND2 N 15 109.078 0.07 . 1 . . . . . . . . 5981 1 791 . 1 1 73 73 LEU C C 13 173.422 0.05 . 1 . . . . . . . . 5981 1 792 . 1 1 73 73 LEU CA C 13 54.719 0.089 . 1 . . . . . . . . 5981 1 793 . 1 1 73 73 LEU CB C 13 45.878 0.021 . 1 . . . . . . . . 5981 1 794 . 1 1 73 73 LEU CD1 C 13 28.305 0.011 . 2 . . . . . . . . 5981 1 795 . 1 1 73 73 LEU CG C 13 28.531 0.009 . 1 . . . . . . . . 5981 1 796 . 1 1 73 73 LEU H H 1 9.334 0.004 . 1 . . . . . . . . 5981 1 797 . 1 1 73 73 LEU HA H 1 5.08 0.01 . 1 . . . . . . . . 5981 1 798 . 1 1 73 73 LEU HB2 H 1 1.347 0.011 . 2 . . . . . . . . 5981 1 799 . 1 1 73 73 LEU HB3 H 1 1.754 0.014 . 2 . . . . . . . . 5981 1 800 . 1 1 73 73 LEU HD11 H 1 0.744 0.005 . 2 . . . . . . . . 5981 1 801 . 1 1 73 73 LEU HD12 H 1 0.744 0.005 . 2 . . . . . . . . 5981 1 802 . 1 1 73 73 LEU HD13 H 1 0.744 0.005 . 2 . . . . . . . . 5981 1 803 . 1 1 73 73 LEU HD21 H 1 0.625 0.005 . 2 . . . . . . . . 5981 1 804 . 1 1 73 73 LEU HD22 H 1 0.625 0.005 . 2 . . . . . . . . 5981 1 805 . 1 1 73 73 LEU HD23 H 1 0.625 0.005 . 2 . . . . . . . . 5981 1 806 . 1 1 73 73 LEU HG H 1 1.353 0.005 . 1 . . . . . . . . 5981 1 807 . 1 1 73 73 LEU N N 15 129.736 0.076 . 1 . . . . . . . . 5981 1 808 . 1 1 74 74 VAL C C 13 173.746 0.05 . 1 . . . . . . . . 5981 1 809 . 1 1 74 74 VAL CA C 13 60.005 0.063 . 1 . . . . . . . . 5981 1 810 . 1 1 74 74 VAL CB C 13 34.845 0.023 . 1 . . . . . . . . 5981 1 811 . 1 1 74 74 VAL CG1 C 13 20.413 0.007 . 2 . . . . . . . . 5981 1 812 . 1 1 74 74 VAL CG2 C 13 22.007 0.028 . 2 . . . . . . . . 5981 1 813 . 1 1 74 74 VAL H H 1 8.151 0.004 . 1 . . . . . . . . 5981 1 814 . 1 1 74 74 VAL HA H 1 4.756 0.006 . 1 . . . . . . . . 5981 1 815 . 1 1 74 74 VAL HB H 1 1.2 0.015 . 1 . . . . . . . . 5981 1 816 . 1 1 74 74 VAL HG11 H 1 0.477 0.015 . 2 . . . . . . . . 5981 1 817 . 1 1 74 74 VAL HG12 H 1 0.477 0.015 . 2 . . . . . . . . 5981 1 818 . 1 1 74 74 VAL HG13 H 1 0.477 0.015 . 2 . . . . . . . . 5981 1 819 . 1 1 74 74 VAL HG21 H 1 0.071 0.01 . 2 . . . . . . . . 5981 1 820 . 1 1 74 74 VAL HG22 H 1 0.071 0.01 . 2 . . . . . . . . 5981 1 821 . 1 1 74 74 VAL HG23 H 1 0.071 0.01 . 2 . . . . . . . . 5981 1 822 . 1 1 74 74 VAL N N 15 126.337 0.092 . 1 . . . . . . . . 5981 1 823 . 1 1 75 75 LEU C C 13 175.894 0.05 . 1 . . . . . . . . 5981 1 824 . 1 1 75 75 LEU CA C 13 52.085 0.087 . 1 . . . . . . . . 5981 1 825 . 1 1 75 75 LEU CB C 13 42.109 0.01 . 1 . . . . . . . . 5981 1 826 . 1 1 75 75 LEU CD1 C 13 24.072 0.022 . 2 . . . . . . . . 5981 1 827 . 1 1 75 75 LEU CD2 C 13 26.61 0.028 . 2 . . . . . . . . 5981 1 828 . 1 1 75 75 LEU CG C 13 25.58 0.007 . 1 . . . . . . . . 5981 1 829 . 1 1 75 75 LEU H H 1 8.311 0.005 . 1 . . . . . . . . 5981 1 830 . 1 1 75 75 LEU HA H 1 4.94 0.01 . 1 . . . . . . . . 5981 1 831 . 1 1 75 75 LEU HB2 H 1 0.481 0.009 . 2 . . . . . . . . 5981 1 832 . 1 1 75 75 LEU HB3 H 1 -0.429 0.008 . 2 . . . . . . . . 5981 1 833 . 1 1 75 75 LEU HD11 H 1 0.093 0.005 . 2 . . . . . . . . 5981 1 834 . 1 1 75 75 LEU HD12 H 1 0.093 0.005 . 2 . . . . . . . . 5981 1 835 . 1 1 75 75 LEU HD13 H 1 0.093 0.005 . 2 . . . . . . . . 5981 1 836 . 1 1 75 75 LEU HD21 H 1 0.034 0.008 . 2 . . . . . . . . 5981 1 837 . 1 1 75 75 LEU HD22 H 1 0.034 0.008 . 2 . . . . . . . . 5981 1 838 . 1 1 75 75 LEU HD23 H 1 0.034 0.008 . 2 . . . . . . . . 5981 1 839 . 1 1 75 75 LEU HG H 1 0.9 0.005 . 1 . . . . . . . . 5981 1 840 . 1 1 75 75 LEU N N 15 126.528 0.171 . 1 . . . . . . . . 5981 1 841 . 1 1 76 76 SER C C 13 175.049 0.05 . 1 . . . . . . . . 5981 1 842 . 1 1 76 76 SER CA C 13 59.145 0.036 . 1 . . . . . . . . 5981 1 843 . 1 1 76 76 SER CB C 13 65.428 0.079 . 1 . . . . . . . . 5981 1 844 . 1 1 76 76 SER H H 1 7.983 0.002 . 1 . . . . . . . . 5981 1 845 . 1 1 76 76 SER HA H 1 5.136 0.017 . 1 . . . . . . . . 5981 1 846 . 1 1 76 76 SER HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5981 1 847 . 1 1 76 76 SER HB3 H 1 4.285 0.008 . 2 . . . . . . . . 5981 1 848 . 1 1 76 76 SER HG H 1 9.362 0.006 . 1 . . . . . . . . 5981 1 849 . 1 1 76 76 SER N N 15 113.7 0.04 . 1 . . . . . . . . 5981 1 850 . 1 1 77 77 ARG C C 13 177.045 0.05 . 1 . . . . . . . . 5981 1 851 . 1 1 77 77 ARG CA C 13 57.309 0.019 . 1 . . . . . . . . 5981 1 852 . 1 1 77 77 ARG CB C 13 30.264 0.05 . 1 . . . . . . . . 5981 1 853 . 1 1 77 77 ARG CD C 13 43.182 0.026 . 1 . . . . . . . . 5981 1 854 . 1 1 77 77 ARG CZ C 13 158.925 0.05 . 1 . . . . . . . . 5981 1 855 . 1 1 77 77 ARG H H 1 11.047 0.008 . 1 . . . . . . . . 5981 1 856 . 1 1 77 77 ARG HA H 1 4.556 0.016 . 1 . . . . . . . . 5981 1 857 . 1 1 77 77 ARG HB2 H 1 1.969 0.019 . 2 . . . . . . . . 5981 1 858 . 1 1 77 77 ARG HB3 H 1 1.718 0.008 . 2 . . . . . . . . 5981 1 859 . 1 1 77 77 ARG HD2 H 1 3.201 0.071 . 2 . . . . . . . . 5981 1 860 . 1 1 77 77 ARG HD3 H 1 3.135 0.006 . 2 . . . . . . . . 5981 1 861 . 1 1 77 77 ARG HE H 1 7.425 0.01 . 1 . . . . . . . . 5981 1 862 . 1 1 77 77 ARG HG2 H 1 1.85 0.007 . 2 . . . . . . . . 5981 1 863 . 1 1 77 77 ARG N N 15 128.768 0.17 . 1 . . . . . . . . 5981 1 864 . 1 1 77 77 ARG NE N 15 85.729 0.1 . 1 . . . . . . . . 5981 1 865 . 1 1 78 78 GLU C C 13 178.205 0.05 . 1 . . . . . . . . 5981 1 866 . 1 1 78 78 GLU CA C 13 57.321 0.072 . 1 . . . . . . . . 5981 1 867 . 1 1 78 78 GLU CB C 13 32.418 0.055 . 1 . . . . . . . . 5981 1 868 . 1 1 78 78 GLU CG C 13 36.2 0.05 . 1 . . . . . . . . 5981 1 869 . 1 1 78 78 GLU H H 1 8.335 0.007 . 1 . . . . . . . . 5981 1 870 . 1 1 78 78 GLU HA H 1 4.349 0.005 . 1 . . . . . . . . 5981 1 871 . 1 1 78 78 GLU HB2 H 1 2.05 0.008 . 2 . . . . . . . . 5981 1 872 . 1 1 78 78 GLU HB3 H 1 1.982 0.007 . 2 . . . . . . . . 5981 1 873 . 1 1 78 78 GLU HG2 H 1 2.383 0.01 . 2 . . . . . . . . 5981 1 874 . 1 1 78 78 GLU HG3 H 1 2.231 0.003 . 2 . . . . . . . . 5981 1 875 . 1 1 78 78 GLU N N 15 119.442 0.118 . 1 . . . . . . . . 5981 1 876 . 1 1 79 79 LEU C C 13 177.045 0.05 . 1 . . . . . . . . 5981 1 877 . 1 1 79 79 LEU CA C 13 55.535 0.098 . 1 . . . . . . . . 5981 1 878 . 1 1 79 79 LEU CB C 13 42.53 0.022 . 1 . . . . . . . . 5981 1 879 . 1 1 79 79 LEU CD1 C 13 22.372 0.009 . 2 . . . . . . . . 5981 1 880 . 1 1 79 79 LEU CD2 C 13 25.519 0.001 . 2 . . . . . . . . 5981 1 881 . 1 1 79 79 LEU CG C 13 27.22 0.017 . 1 . . . . . . . . 5981 1 882 . 1 1 79 79 LEU H H 1 8.409 0.003 . 1 . . . . . . . . 5981 1 883 . 1 1 79 79 LEU HA H 1 4.188 0.008 . 1 . . . . . . . . 5981 1 884 . 1 1 79 79 LEU HB2 H 1 1.593 0.008 . 2 . . . . . . . . 5981 1 885 . 1 1 79 79 LEU HB3 H 1 1.535 0.005 . 2 . . . . . . . . 5981 1 886 . 1 1 79 79 LEU HD11 H 1 1.045 0.007 . 2 . . . . . . . . 5981 1 887 . 1 1 79 79 LEU HD12 H 1 1.045 0.007 . 2 . . . . . . . . 5981 1 888 . 1 1 79 79 LEU HD13 H 1 1.045 0.007 . 2 . . . . . . . . 5981 1 889 . 1 1 79 79 LEU HD21 H 1 0.892 0.004 . 2 . . . . . . . . 5981 1 890 . 1 1 79 79 LEU HD22 H 1 0.892 0.004 . 2 . . . . . . . . 5981 1 891 . 1 1 79 79 LEU HD23 H 1 0.892 0.004 . 2 . . . . . . . . 5981 1 892 . 1 1 79 79 LEU HG H 1 2.014 0.012 . 1 . . . . . . . . 5981 1 893 . 1 1 79 79 LEU N N 15 119.8 0.078 . 1 . . . . . . . . 5981 1 894 . 1 1 80 80 LYS C C 13 176.02 0.05 . 1 . . . . . . . . 5981 1 895 . 1 1 80 80 LYS CA C 13 56.373 0.047 . 1 . . . . . . . . 5981 1 896 . 1 1 80 80 LYS CB C 13 33.554 0.025 . 1 . . . . . . . . 5981 1 897 . 1 1 80 80 LYS H H 1 8.793 0.003 . 1 . . . . . . . . 5981 1 898 . 1 1 80 80 LYS HB2 H 1 1.953 0.01 . 1 . . . . . . . . 5981 1 899 . 1 1 80 80 LYS N N 15 118.236 0.1 . 1 . . . . . . . . 5981 1 900 . 1 1 81 81 GLU CA C 13 52.963 0.018 . 1 . . . . . . . . 5981 1 901 . 1 1 81 81 GLU CB C 13 30.398 0.05 . 1 . . . . . . . . 5981 1 902 . 1 1 81 81 GLU H H 1 7.484 0.003 . 1 . . . . . . . . 5981 1 903 . 1 1 81 81 GLU HA H 1 4.696 0.005 . 1 . . . . . . . . 5981 1 904 . 1 1 81 81 GLU HB2 H 1 2.061 0.033 . 2 . . . . . . . . 5981 1 905 . 1 1 81 81 GLU HB3 H 1 1.799 0.012 . 2 . . . . . . . . 5981 1 906 . 1 1 81 81 GLU N N 15 116.601 0.122 . 1 . . . . . . . . 5981 1 907 . 1 1 82 82 PRO CA C 13 61.222 0.05 . 1 . . . . . . . . 5981 1 908 . 1 1 82 82 PRO CD C 13 50.028 0.053 . 1 . . . . . . . . 5981 1 909 . 1 1 82 82 PRO HA H 1 4.105 0.011 . 1 . . . . . . . . 5981 1 910 . 1 1 82 82 PRO HD2 H 1 3.808 0.01 . 2 . . . . . . . . 5981 1 911 . 1 1 82 82 PRO HD3 H 1 3.593 0.009 . 2 . . . . . . . . 5981 1 912 . 1 1 82 82 PRO HG2 H 1 1.994 0.005 . 2 . . . . . . . . 5981 1 913 . 1 1 82 82 PRO HG3 H 1 1.789 0.001 . 2 . . . . . . . . 5981 1 914 . 1 1 83 83 PRO C C 13 175.481 0.05 . 1 . . . . . . . . 5981 1 915 . 1 1 83 83 PRO CA C 13 62.072 0.055 . 1 . . . . . . . . 5981 1 916 . 1 1 83 83 PRO CB C 13 32.121 0.034 . 1 . . . . . . . . 5981 1 917 . 1 1 83 83 PRO CD C 13 49.028 0.003 . 1 . . . . . . . . 5981 1 918 . 1 1 83 83 PRO HA H 1 4.422 0.003 . 1 . . . . . . . . 5981 1 919 . 1 1 83 83 PRO HB2 H 1 2.27 0.007 . 2 . . . . . . . . 5981 1 920 . 1 1 83 83 PRO HB3 H 1 1.738 0.006 . 2 . . . . . . . . 5981 1 921 . 1 1 83 83 PRO HD2 H 1 3.297 0.006 . 2 . . . . . . . . 5981 1 922 . 1 1 83 83 PRO HD3 H 1 2.65 0.005 . 2 . . . . . . . . 5981 1 923 . 1 1 83 83 PRO HG2 H 1 2.075 0.01 . 2 . . . . . . . . 5981 1 924 . 1 1 83 83 PRO HG3 H 1 2.017 0.01 . 2 . . . . . . . . 5981 1 925 . 1 1 84 84 GLN C C 13 176.784 0.05 . 1 . . . . . . . . 5981 1 926 . 1 1 84 84 GLN CA C 13 58.439 0.027 . 1 . . . . . . . . 5981 1 927 . 1 1 84 84 GLN CB C 13 28.555 0.045 . 1 . . . . . . . . 5981 1 928 . 1 1 84 84 GLN CD C 13 180.134 0.015 . 1 . . . . . . . . 5981 1 929 . 1 1 84 84 GLN CG C 13 33.368 0.004 . 1 . . . . . . . . 5981 1 930 . 1 1 84 84 GLN H H 1 8.553 0.004 . 1 . . . . . . . . 5981 1 931 . 1 1 84 84 GLN HA H 1 3.909 0.006 . 1 . . . . . . . . 5981 1 932 . 1 1 84 84 GLN HB2 H 1 2.151 0.004 . 2 . . . . . . . . 5981 1 933 . 1 1 84 84 GLN HB3 H 1 2.028 0.006 . 2 . . . . . . . . 5981 1 934 . 1 1 84 84 GLN HE21 H 1 7.678 0.002 . 2 . . . . . . . . 5981 1 935 . 1 1 84 84 GLN HE22 H 1 6.942 0.003 . 2 . . . . . . . . 5981 1 936 . 1 1 84 84 GLN HG2 H 1 2.396 0.008 . 2 . . . . . . . . 5981 1 937 . 1 1 84 84 GLN HG3 H 1 2.392 0.01 . 2 . . . . . . . . 5981 1 938 . 1 1 84 84 GLN N N 15 121.63 0.139 . 1 . . . . . . . . 5981 1 939 . 1 1 84 84 GLN NE2 N 15 112.942 0.1 . 1 . . . . . . . . 5981 1 940 . 1 1 85 85 GLY C C 13 173.53 0.05 . 1 . . . . . . . . 5981 1 941 . 1 1 85 85 GLY CA C 13 44.847 0.052 . 1 . . . . . . . . 5981 1 942 . 1 1 85 85 GLY H H 1 8.914 0.001 . 1 . . . . . . . . 5981 1 943 . 1 1 85 85 GLY HA2 H 1 3.459 0.007 . 2 . . . . . . . . 5981 1 944 . 1 1 85 85 GLY HA3 H 1 4.462 0.007 . 2 . . . . . . . . 5981 1 945 . 1 1 85 85 GLY N N 15 117.023 0.047 . 1 . . . . . . . . 5981 1 946 . 1 1 86 86 ALA C C 13 176.434 0.05 . 1 . . . . . . . . 5981 1 947 . 1 1 86 86 ALA CA C 13 51.722 0.068 . 1 . . . . . . . . 5981 1 948 . 1 1 86 86 ALA CB C 13 17.291 0.066 . 1 . . . . . . . . 5981 1 949 . 1 1 86 86 ALA H H 1 8.029 0.006 . 1 . . . . . . . . 5981 1 950 . 1 1 86 86 ALA HA H 1 3.638 0.005 . 1 . . . . . . . . 5981 1 951 . 1 1 86 86 ALA HB1 H 1 0.223 0.005 . 1 . . . . . . . . 5981 1 952 . 1 1 86 86 ALA HB2 H 1 0.223 0.005 . 1 . . . . . . . . 5981 1 953 . 1 1 86 86 ALA HB3 H 1 0.223 0.005 . 1 . . . . . . . . 5981 1 954 . 1 1 86 86 ALA N N 15 123.174 0.074 . 1 . . . . . . . . 5981 1 955 . 1 1 87 87 HIS C C 13 175.481 0.05 . 1 . . . . . . . . 5981 1 956 . 1 1 87 87 HIS CA C 13 60.629 0.053 . 1 . . . . . . . . 5981 1 957 . 1 1 87 87 HIS CB C 13 32.849 0.032 . 1 . . . . . . . . 5981 1 958 . 1 1 87 87 HIS CD2 C 13 116.749 0.05 . 1 . . . . . . . . 5981 1 959 . 1 1 87 87 HIS CE1 C 13 137.671 0.05 . 1 . . . . . . . . 5981 1 960 . 1 1 87 87 HIS H H 1 7.697 0.005 . 1 . . . . . . . . 5981 1 961 . 1 1 87 87 HIS HA H 1 4.073 0.005 . 1 . . . . . . . . 5981 1 962 . 1 1 87 87 HIS HB2 H 1 2.845 0.008 . 2 . . . . . . . . 5981 1 963 . 1 1 87 87 HIS HB3 H 1 3.2 0.006 . 2 . . . . . . . . 5981 1 964 . 1 1 87 87 HIS HD2 H 1 7.044 0.019 . 1 . . . . . . . . 5981 1 965 . 1 1 87 87 HIS HE1 H 1 8.042 0.012 . 1 . . . . . . . . 5981 1 966 . 1 1 87 87 HIS N N 15 118.257 0.049 . 1 . . . . . . . . 5981 1 967 . 1 1 87 87 HIS ND1 N 15 171.526 0.1 . 1 . . . . . . . . 5981 1 968 . 1 1 87 87 HIS NE2 N 15 247.152 0.013 . 1 . . . . . . . . 5981 1 969 . 1 1 88 88 PHE C C 13 172.208 0.05 . 1 . . . . . . . . 5981 1 970 . 1 1 88 88 PHE CA C 13 57.191 0.018 . 1 . . . . . . . . 5981 1 971 . 1 1 88 88 PHE CB C 13 46.557 0.062 . 1 . . . . . . . . 5981 1 972 . 1 1 88 88 PHE CD1 C 13 131.726 0.05 . 1 . . . . . . . . 5981 1 973 . 1 1 88 88 PHE CE1 C 13 131.542 0.05 . 1 . . . . . . . . 5981 1 974 . 1 1 88 88 PHE CZ C 13 130.866 0.05 . 1 . . . . . . . . 5981 1 975 . 1 1 88 88 PHE H H 1 7.723 0.005 . 1 . . . . . . . . 5981 1 976 . 1 1 88 88 PHE HA H 1 4.723 0.01 . 1 . . . . . . . . 5981 1 977 . 1 1 88 88 PHE HB2 H 1 3.039 0.005 . 2 . . . . . . . . 5981 1 978 . 1 1 88 88 PHE HB3 H 1 2.237 0.008 . 2 . . . . . . . . 5981 1 979 . 1 1 88 88 PHE HD1 H 1 7.07 0.003 . 1 . . . . . . . . 5981 1 980 . 1 1 88 88 PHE HE1 H 1 7.265 0.003 . 1 . . . . . . . . 5981 1 981 . 1 1 88 88 PHE HZ H 1 7.209 0.002 . 1 . . . . . . . . 5981 1 982 . 1 1 88 88 PHE N N 15 112.121 0.022 . 1 . . . . . . . . 5981 1 983 . 1 1 89 89 LEU C C 13 175.905 0.05 . 1 . . . . . . . . 5981 1 984 . 1 1 89 89 LEU CA C 13 53.074 0.12 . 1 . . . . . . . . 5981 1 985 . 1 1 89 89 LEU CB C 13 47.046 0.058 . 1 . . . . . . . . 5981 1 986 . 1 1 89 89 LEU CD1 C 13 25.206 0.008 . 2 . . . . . . . . 5981 1 987 . 1 1 89 89 LEU CD2 C 13 25.714 0.041 . 2 . . . . . . . . 5981 1 988 . 1 1 89 89 LEU H H 1 8.859 0.005 . 1 . . . . . . . . 5981 1 989 . 1 1 89 89 LEU HA H 1 5.553 0.012 . 1 . . . . . . . . 5981 1 990 . 1 1 89 89 LEU HB2 H 1 1.583 0.011 . 2 . . . . . . . . 5981 1 991 . 1 1 89 89 LEU HB3 H 1 0.82 0.008 . 2 . . . . . . . . 5981 1 992 . 1 1 89 89 LEU HD11 H 1 0.797 0.011 . 2 . . . . . . . . 5981 1 993 . 1 1 89 89 LEU HD12 H 1 0.797 0.011 . 2 . . . . . . . . 5981 1 994 . 1 1 89 89 LEU HD13 H 1 0.797 0.011 . 2 . . . . . . . . 5981 1 995 . 1 1 89 89 LEU HD21 H 1 0.403 0.007 . 2 . . . . . . . . 5981 1 996 . 1 1 89 89 LEU HD22 H 1 0.403 0.007 . 2 . . . . . . . . 5981 1 997 . 1 1 89 89 LEU HD23 H 1 0.403 0.007 . 2 . . . . . . . . 5981 1 998 . 1 1 89 89 LEU HG H 1 1.275 0.013 . 1 . . . . . . . . 5981 1 999 . 1 1 89 89 LEU N N 15 124.152 0.031 . 1 . . . . . . . . 5981 1 1000 . 1 1 90 90 SER C C 13 172.208 0.05 . 1 . . . . . . . . 5981 1 1001 . 1 1 90 90 SER CA C 13 57.828 0.036 . 1 . . . . . . . . 5981 1 1002 . 1 1 90 90 SER CB C 13 67.488 0.08 . 1 . . . . . . . . 5981 1 1003 . 1 1 90 90 SER H H 1 8.535 0.004 . 1 . . . . . . . . 5981 1 1004 . 1 1 90 90 SER HA H 1 4.969 0.006 . 1 . . . . . . . . 5981 1 1005 . 1 1 90 90 SER HB2 H 1 3.854 0.007 . 2 . . . . . . . . 5981 1 1006 . 1 1 90 90 SER HB3 H 1 3.352 0.006 . 2 . . . . . . . . 5981 1 1007 . 1 1 90 90 SER N N 15 119.841 0.111 . 1 . . . . . . . . 5981 1 1008 . 1 1 91 91 ARG C C 13 174.851 0.05 . 1 . . . . . . . . 5981 1 1009 . 1 1 91 91 ARG CA C 13 55.515 0.043 . 1 . . . . . . . . 5981 1 1010 . 1 1 91 91 ARG CB C 13 30.853 0.032 . 1 . . . . . . . . 5981 1 1011 . 1 1 91 91 ARG CD C 13 43.666 0.02 . 1 . . . . . . . . 5981 1 1012 . 1 1 91 91 ARG CG C 13 27.157 0.021 . 1 . . . . . . . . 5981 1 1013 . 1 1 91 91 ARG H H 1 8.966 0.005 . 1 . . . . . . . . 5981 1 1014 . 1 1 91 91 ARG HA H 1 4.657 0.01 . 1 . . . . . . . . 5981 1 1015 . 1 1 91 91 ARG HB2 H 1 2.062 0.008 . 2 . . . . . . . . 5981 1 1016 . 1 1 91 91 ARG HB3 H 1 1.989 0.009 . 2 . . . . . . . . 5981 1 1017 . 1 1 91 91 ARG HD2 H 1 3.335 0.004 . 2 . . . . . . . . 5981 1 1018 . 1 1 91 91 ARG HD3 H 1 3.259 0.004 . 2 . . . . . . . . 5981 1 1019 . 1 1 91 91 ARG HE H 1 7.382 0.004 . 1 . . . . . . . . 5981 1 1020 . 1 1 91 91 ARG HG2 H 1 1.885 0.008 . 2 . . . . . . . . 5981 1 1021 . 1 1 91 91 ARG HG3 H 1 1.787 0.006 . 2 . . . . . . . . 5981 1 1022 . 1 1 91 91 ARG N N 15 119.677 0.145 . 1 . . . . . . . . 5981 1 1023 . 1 1 91 91 ARG NE N 15 84.895 0.1 . 1 . . . . . . . . 5981 1 1024 . 1 1 92 92 SER C C 13 174.114 0.05 . 1 . . . . . . . . 5981 1 1025 . 1 1 92 92 SER CA C 13 56.958 0.036 . 1 . . . . . . . . 5981 1 1026 . 1 1 92 92 SER CB C 13 65.967 0.112 . 1 . . . . . . . . 5981 1 1027 . 1 1 92 92 SER H H 1 7.502 0.006 . 1 . . . . . . . . 5981 1 1028 . 1 1 92 92 SER HA H 1 5.452 0.005 . 1 . . . . . . . . 5981 1 1029 . 1 1 92 92 SER HB2 H 1 4.396 0.012 . 2 . . . . . . . . 5981 1 1030 . 1 1 92 92 SER HB3 H 1 4.193 0.007 . 2 . . . . . . . . 5981 1 1031 . 1 1 92 92 SER N N 15 109.233 0.032 . 1 . . . . . . . . 5981 1 1032 . 1 1 93 93 LEU C C 13 177.692 0.05 . 1 . . . . . . . . 5981 1 1033 . 1 1 93 93 LEU CA C 13 57.986 0.048 . 1 . . . . . . . . 5981 1 1034 . 1 1 93 93 LEU CB C 13 40.839 0.031 . 1 . . . . . . . . 5981 1 1035 . 1 1 93 93 LEU CD1 C 13 25.84 0.036 . 2 . . . . . . . . 5981 1 1036 . 1 1 93 93 LEU CD2 C 13 27.218 0.022 . 2 . . . . . . . . 5981 1 1037 . 1 1 93 93 LEU CG C 13 27.374 0.05 . 1 . . . . . . . . 5981 1 1038 . 1 1 93 93 LEU H H 1 9.281 0.009 . 1 . . . . . . . . 5981 1 1039 . 1 1 93 93 LEU HA H 1 4.011 0.007 . 1 . . . . . . . . 5981 1 1040 . 1 1 93 93 LEU HB2 H 1 2.007 0.005 . 2 . . . . . . . . 5981 1 1041 . 1 1 93 93 LEU HB3 H 1 1.276 0.006 . 2 . . . . . . . . 5981 1 1042 . 1 1 93 93 LEU HD11 H 1 0.794 0.008 . 2 . . . . . . . . 5981 1 1043 . 1 1 93 93 LEU HD12 H 1 0.794 0.008 . 2 . . . . . . . . 5981 1 1044 . 1 1 93 93 LEU HD13 H 1 0.794 0.008 . 2 . . . . . . . . 5981 1 1045 . 1 1 93 93 LEU HD21 H 1 0.732 0.007 . 2 . . . . . . . . 5981 1 1046 . 1 1 93 93 LEU HD22 H 1 0.732 0.007 . 2 . . . . . . . . 5981 1 1047 . 1 1 93 93 LEU HD23 H 1 0.732 0.007 . 2 . . . . . . . . 5981 1 1048 . 1 1 93 93 LEU HG H 1 1.509 0.011 . 1 . . . . . . . . 5981 1 1049 . 1 1 93 93 LEU N N 15 123.729 0.129 . 1 . . . . . . . . 5981 1 1050 . 1 1 94 94 ASP C C 13 178.933 0.05 . 1 . . . . . . . . 5981 1 1051 . 1 1 94 94 ASP CA C 13 57.961 0.121 . 1 . . . . . . . . 5981 1 1052 . 1 1 94 94 ASP CB C 13 40.775 0.027 . 1 . . . . . . . . 5981 1 1053 . 1 1 94 94 ASP H H 1 8.568 0.004 . 1 . . . . . . . . 5981 1 1054 . 1 1 94 94 ASP HA H 1 4.364 0.01 . 1 . . . . . . . . 5981 1 1055 . 1 1 94 94 ASP HB2 H 1 2.626 0.006 . 2 . . . . . . . . 5981 1 1056 . 1 1 94 94 ASP N N 15 117.619 0.038 . 1 . . . . . . . . 5981 1 1057 . 1 1 95 95 ASP C C 13 178.573 0.05 . 1 . . . . . . . . 5981 1 1058 . 1 1 95 95 ASP CA C 13 57.407 0.035 . 1 . . . . . . . . 5981 1 1059 . 1 1 95 95 ASP CB C 13 40.167 0.022 . 1 . . . . . . . . 5981 1 1060 . 1 1 95 95 ASP H H 1 8.205 0.004 . 1 . . . . . . . . 5981 1 1061 . 1 1 95 95 ASP HA H 1 4.284 0.006 . 1 . . . . . . . . 5981 1 1062 . 1 1 95 95 ASP HB2 H 1 2.717 0.01 . 2 . . . . . . . . 5981 1 1063 . 1 1 95 95 ASP HB3 H 1 2.744 0.014 . 2 . . . . . . . . 5981 1 1064 . 1 1 95 95 ASP N N 15 119.812 0.053 . 1 . . . . . . . . 5981 1 1065 . 1 1 96 96 ALA C C 13 178.367 0.05 . 1 . . . . . . . . 5981 1 1066 . 1 1 96 96 ALA CA C 13 54.843 0.025 . 1 . . . . . . . . 5981 1 1067 . 1 1 96 96 ALA CB C 13 19.543 0.015 . 1 . . . . . . . . 5981 1 1068 . 1 1 96 96 ALA H H 1 7.814 0.004 . 1 . . . . . . . . 5981 1 1069 . 1 1 96 96 ALA HA H 1 4.059 0.007 . 1 . . . . . . . . 5981 1 1070 . 1 1 96 96 ALA HB1 H 1 1.392 0.005 . 1 . . . . . . . . 5981 1 1071 . 1 1 96 96 ALA HB2 H 1 1.392 0.005 . 1 . . . . . . . . 5981 1 1072 . 1 1 96 96 ALA HB3 H 1 1.392 0.005 . 1 . . . . . . . . 5981 1 1073 . 1 1 96 96 ALA N N 15 124.985 0.094 . 1 . . . . . . . . 5981 1 1074 . 1 1 97 97 LEU C C 13 181.316 0.05 . 1 . . . . . . . . 5981 1 1075 . 1 1 97 97 LEU CA C 13 57.123 0.059 . 1 . . . . . . . . 5981 1 1076 . 1 1 97 97 LEU CB C 13 40.13 0.046 . 1 . . . . . . . . 5981 1 1077 . 1 1 97 97 LEU CD1 C 13 25.188 0.05 . 2 . . . . . . . . 5981 1 1078 . 1 1 97 97 LEU CD2 C 13 25.154 0.007 . 2 . . . . . . . . 5981 1 1079 . 1 1 97 97 LEU CG C 13 26.73 0.03 . 1 . . . . . . . . 5981 1 1080 . 1 1 97 97 LEU H H 1 8.076 0.003 . 1 . . . . . . . . 5981 1 1081 . 1 1 97 97 LEU HA H 1 3.939 0.009 . 1 . . . . . . . . 5981 1 1082 . 1 1 97 97 LEU HB2 H 1 1.883 0.019 . 2 . . . . . . . . 5981 1 1083 . 1 1 97 97 LEU HB3 H 1 1.443 0.012 . 2 . . . . . . . . 5981 1 1084 . 1 1 97 97 LEU HD11 H 1 0.663 0.002 . 2 . . . . . . . . 5981 1 1085 . 1 1 97 97 LEU HD12 H 1 0.663 0.002 . 2 . . . . . . . . 5981 1 1086 . 1 1 97 97 LEU HD13 H 1 0.663 0.002 . 2 . . . . . . . . 5981 1 1087 . 1 1 97 97 LEU HD21 H 1 0.623 0.003 . 2 . . . . . . . . 5981 1 1088 . 1 1 97 97 LEU HD22 H 1 0.623 0.003 . 2 . . . . . . . . 5981 1 1089 . 1 1 97 97 LEU HD23 H 1 0.623 0.003 . 2 . . . . . . . . 5981 1 1090 . 1 1 97 97 LEU HG H 1 1.844 0.014 . 1 . . . . . . . . 5981 1 1091 . 1 1 97 97 LEU N N 15 114.269 0.07 . 1 . . . . . . . . 5981 1 1092 . 1 1 98 98 LYS C C 13 179.58 0.05 . 1 . . . . . . . . 5981 1 1093 . 1 1 98 98 LYS CA C 13 59.049 0.021 . 1 . . . . . . . . 5981 1 1094 . 1 1 98 98 LYS CB C 13 32.206 0.057 . 1 . . . . . . . . 5981 1 1095 . 1 1 98 98 LYS H H 1 8.187 0.003 . 1 . . . . . . . . 5981 1 1096 . 1 1 98 98 LYS HB2 H 1 1.889 0.01 . 2 . . . . . . . . 5981 1 1097 . 1 1 98 98 LYS N N 15 122.222 0.035 . 1 . . . . . . . . 5981 1 1098 . 1 1 99 99 LEU C C 13 179.284 0.05 . 1 . . . . . . . . 5981 1 1099 . 1 1 99 99 LEU CA C 13 58.038 0.036 . 1 . . . . . . . . 5981 1 1100 . 1 1 99 99 LEU CB C 13 41.709 0.039 . 1 . . . . . . . . 5981 1 1101 . 1 1 99 99 LEU CD1 C 13 24.064 0.05 . 2 . . . . . . . . 5981 1 1102 . 1 1 99 99 LEU CD2 C 13 24.512 0.023 . 2 . . . . . . . . 5981 1 1103 . 1 1 99 99 LEU CG C 13 26.563 0.024 . 1 . . . . . . . . 5981 1 1104 . 1 1 99 99 LEU H H 1 7.763 0.004 . 1 . . . . . . . . 5981 1 1105 . 1 1 99 99 LEU HA H 1 3.966 0.01 . 1 . . . . . . . . 5981 1 1106 . 1 1 99 99 LEU HB2 H 1 1.608 0.006 . 2 . . . . . . . . 5981 1 1107 . 1 1 99 99 LEU HB3 H 1 1.615 0.003 . 2 . . . . . . . . 5981 1 1108 . 1 1 99 99 LEU HD11 H 1 0.664 0.011 . 2 . . . . . . . . 5981 1 1109 . 1 1 99 99 LEU HD12 H 1 0.664 0.011 . 2 . . . . . . . . 5981 1 1110 . 1 1 99 99 LEU HD13 H 1 0.664 0.011 . 2 . . . . . . . . 5981 1 1111 . 1 1 99 99 LEU HD21 H 1 0.418 0.007 . 2 . . . . . . . . 5981 1 1112 . 1 1 99 99 LEU HD22 H 1 0.418 0.007 . 2 . . . . . . . . 5981 1 1113 . 1 1 99 99 LEU HD23 H 1 0.418 0.007 . 2 . . . . . . . . 5981 1 1114 . 1 1 99 99 LEU HG H 1 1.382 0.002 . 1 . . . . . . . . 5981 1 1115 . 1 1 99 99 LEU N N 15 122.458 0.108 . 1 . . . . . . . . 5981 1 1116 . 1 1 100 100 THR C C 13 173.566 0.05 . 1 . . . . . . . . 5981 1 1117 . 1 1 100 100 THR CA C 13 64.449 0.055 . 1 . . . . . . . . 5981 1 1118 . 1 1 100 100 THR CB C 13 68.794 0.076 . 1 . . . . . . . . 5981 1 1119 . 1 1 100 100 THR CG2 C 13 22.125 0.031 . 1 . . . . . . . . 5981 1 1120 . 1 1 100 100 THR H H 1 7.17 0.018 . 1 . . . . . . . . 5981 1 1121 . 1 1 100 100 THR HA H 1 3.747 0.01 . 1 . . . . . . . . 5981 1 1122 . 1 1 100 100 THR HB H 1 4.18 0.014 . 1 . . . . . . . . 5981 1 1123 . 1 1 100 100 THR HG21 H 1 1.196 0.01 . 1 . . . . . . . . 5981 1 1124 . 1 1 100 100 THR HG22 H 1 1.196 0.01 . 1 . . . . . . . . 5981 1 1125 . 1 1 100 100 THR HG23 H 1 1.196 0.01 . 1 . . . . . . . . 5981 1 1126 . 1 1 100 100 THR N N 15 104.85 0.12 . 1 . . . . . . . . 5981 1 1127 . 1 1 101 101 GLU C C 13 177.665 0.05 . 1 . . . . . . . . 5981 1 1128 . 1 1 101 101 GLU CA C 13 55.51 0.012 . 1 . . . . . . . . 5981 1 1129 . 1 1 101 101 GLU CB C 13 30.6 0.061 . 1 . . . . . . . . 5981 1 1130 . 1 1 101 101 GLU H H 1 7.317 0.003 . 1 . . . . . . . . 5981 1 1131 . 1 1 101 101 GLU N N 15 116.876 0.08 . 1 . . . . . . . . 5981 1 1132 . 1 1 102 102 GLN CA C 13 54.389 0.092 . 1 . . . . . . . . 5981 1 1133 . 1 1 102 102 GLN CB C 13 27.289 0.018 . 1 . . . . . . . . 5981 1 1134 . 1 1 102 102 GLN H H 1 7.636 0.006 . 1 . . . . . . . . 5981 1 1135 . 1 1 102 102 GLN HA H 1 4.516 0.005 . 1 . . . . . . . . 5981 1 1136 . 1 1 102 102 GLN HB2 H 1 2.452 0.003 . 2 . . . . . . . . 5981 1 1137 . 1 1 102 102 GLN HB3 H 1 2.176 0.012 . 2 . . . . . . . . 5981 1 1138 . 1 1 102 102 GLN HE21 H 1 7.542 0.003 . 2 . . . . . . . . 5981 1 1139 . 1 1 102 102 GLN HE22 H 1 6.974 0.002 . 2 . . . . . . . . 5981 1 1140 . 1 1 102 102 GLN HG2 H 1 2.625 0.009 . 1 . . . . . . . . 5981 1 1141 . 1 1 102 102 GLN N N 15 121.672 0.06 . 1 . . . . . . . . 5981 1 1142 . 1 1 102 102 GLN NE2 N 15 113.082 0.001 . 1 . . . . . . . . 5981 1 1143 . 1 1 103 103 PRO C C 13 177.894 0.014 . 1 . . . . . . . . 5981 1 1144 . 1 1 103 103 PRO CA C 13 66.297 0.131 . 1 . . . . . . . . 5981 1 1145 . 1 1 103 103 PRO CB C 13 32.238 0.068 . 1 . . . . . . . . 5981 1 1146 . 1 1 103 103 PRO CD C 13 49.73 0.033 . 1 . . . . . . . . 5981 1 1147 . 1 1 103 103 PRO HA H 1 4.19 0.006 . 1 . . . . . . . . 5981 1 1148 . 1 1 103 103 PRO HB2 H 1 1.939 0.001 . 2 . . . . . . . . 5981 1 1149 . 1 1 103 103 PRO HB3 H 1 2.378 0.005 . 2 . . . . . . . . 5981 1 1150 . 1 1 103 103 PRO HD2 H 1 3.692 0.005 . 2 . . . . . . . . 5981 1 1151 . 1 1 103 103 PRO HD3 H 1 3.495 0.007 . 2 . . . . . . . . 5981 1 1152 . 1 1 103 103 PRO HG2 H 1 2.203 0.01 . 2 . . . . . . . . 5981 1 1153 . 1 1 103 103 PRO HG3 H 1 2.055 0.01 . 2 . . . . . . . . 5981 1 1154 . 1 1 104 104 GLU C C 13 177.351 0.05 . 1 . . . . . . . . 5981 1 1155 . 1 1 104 104 GLU CA C 13 59.708 0.148 . 1 . . . . . . . . 5981 1 1156 . 1 1 104 104 GLU CB C 13 29.082 0.055 . 1 . . . . . . . . 5981 1 1157 . 1 1 104 104 GLU H H 1 9.16 0.003 . 1 . . . . . . . . 5981 1 1158 . 1 1 104 104 GLU HA H 1 4.095 0.01 . 1 . . . . . . . . 5981 1 1159 . 1 1 104 104 GLU N N 15 115.976 0.097 . 1 . . . . . . . . 5981 1 1160 . 1 1 105 105 LEU C C 13 178.142 0.05 . 1 . . . . . . . . 5981 1 1161 . 1 1 105 105 LEU CA C 13 55.13 0.088 . 1 . . . . . . . . 5981 1 1162 . 1 1 105 105 LEU CB C 13 44.351 0.064 . 1 . . . . . . . . 5981 1 1163 . 1 1 105 105 LEU CD1 C 13 23.848 0.034 . 1 . . . . . . . . 5981 1 1164 . 1 1 105 105 LEU CD2 C 13 24.74 0.017 . 1 . . . . . . . . 5981 1 1165 . 1 1 105 105 LEU H H 1 7.559 0.005 . 1 . . . . . . . . 5981 1 1166 . 1 1 105 105 LEU HA H 1 4.55 0.013 . 1 . . . . . . . . 5981 1 1167 . 1 1 105 105 LEU HB2 H 1 1.612 0.003 . 2 . . . . . . . . 5981 1 1168 . 1 1 105 105 LEU HB3 H 1 1.409 0.006 . 2 . . . . . . . . 5981 1 1169 . 1 1 105 105 LEU HD11 H 1 0.654 0.005 . 1 . . . . . . . . 5981 1 1170 . 1 1 105 105 LEU HD12 H 1 0.654 0.005 . 1 . . . . . . . . 5981 1 1171 . 1 1 105 105 LEU HD13 H 1 0.654 0.005 . 1 . . . . . . . . 5981 1 1172 . 1 1 105 105 LEU HD21 H 1 0.365 0.006 . 1 . . . . . . . . 5981 1 1173 . 1 1 105 105 LEU HD22 H 1 0.365 0.006 . 1 . . . . . . . . 5981 1 1174 . 1 1 105 105 LEU HD23 H 1 0.365 0.006 . 1 . . . . . . . . 5981 1 1175 . 1 1 105 105 LEU HG H 1 1.247 0.01 . 1 . . . . . . . . 5981 1 1176 . 1 1 105 105 LEU N N 15 116.959 0.055 . 1 . . . . . . . . 5981 1 1177 . 1 1 106 106 ALA C C 13 179.356 0.05 . 1 . . . . . . . . 5981 1 1178 . 1 1 106 106 ALA CA C 13 55.65 0.106 . 1 . . . . . . . . 5981 1 1179 . 1 1 106 106 ALA CB C 13 18.606 0.104 . 1 . . . . . . . . 5981 1 1180 . 1 1 106 106 ALA H H 1 8.56 0.003 . 1 . . . . . . . . 5981 1 1181 . 1 1 106 106 ALA HA H 1 4.191 0.006 . 1 . . . . . . . . 5981 1 1182 . 1 1 106 106 ALA HB1 H 1 1.27 0.009 . 1 . . . . . . . . 5981 1 1183 . 1 1 106 106 ALA HB2 H 1 1.27 0.009 . 1 . . . . . . . . 5981 1 1184 . 1 1 106 106 ALA HB3 H 1 1.27 0.009 . 1 . . . . . . . . 5981 1 1185 . 1 1 106 106 ALA N N 15 123.804 0.05 . 1 . . . . . . . . 5981 1 1186 . 1 1 107 107 ASN C C 13 175.103 0.05 . 1 . . . . . . . . 5981 1 1187 . 1 1 107 107 ASN CA C 13 54.005 0.044 . 1 . . . . . . . . 5981 1 1188 . 1 1 107 107 ASN CB C 13 38.693 0.035 . 1 . . . . . . . . 5981 1 1189 . 1 1 107 107 ASN H H 1 8.42 0.004 . 1 . . . . . . . . 5981 1 1190 . 1 1 107 107 ASN HA H 1 4.672 0.006 . 1 . . . . . . . . 5981 1 1191 . 1 1 107 107 ASN HB2 H 1 2.905 0.005 . 2 . . . . . . . . 5981 1 1192 . 1 1 107 107 ASN HB3 H 1 2.818 0.008 . 2 . . . . . . . . 5981 1 1193 . 1 1 107 107 ASN HD21 H 1 7.636 0.003 . 2 . . . . . . . . 5981 1 1194 . 1 1 107 107 ASN HD22 H 1 7.02 0.003 . 2 . . . . . . . . 5981 1 1195 . 1 1 107 107 ASN N N 15 112.223 0.1 . 1 . . . . . . . . 5981 1 1196 . 1 1 107 107 ASN ND2 N 15 113.69 0.015 . 1 . . . . . . . . 5981 1 1197 . 1 1 108 108 LYS C C 13 175.795 0.05 . 1 . . . . . . . . 5981 1 1198 . 1 1 108 108 LYS CA C 13 56.91 0.03 . 1 . . . . . . . . 5981 1 1199 . 1 1 108 108 LYS CB C 13 35.361 0.025 . 1 . . . . . . . . 5981 1 1200 . 1 1 108 108 LYS H H 1 7.959 0.009 . 1 . . . . . . . . 5981 1 1201 . 1 1 108 108 LYS HA H 1 4.57 0.01 . 1 . . . . . . . . 5981 1 1202 . 1 1 108 108 LYS N N 15 117.831 0.088 . 1 . . . . . . . . 5981 1 1203 . 1 1 109 109 VAL C C 13 175.553 0.05 . 1 . . . . . . . . 5981 1 1204 . 1 1 109 109 VAL CA C 13 60.868 0.107 . 1 . . . . . . . . 5981 1 1205 . 1 1 109 109 VAL CB C 13 34.584 0.067 . 1 . . . . . . . . 5981 1 1206 . 1 1 109 109 VAL CG1 C 13 23.967 0.05 . 2 . . . . . . . . 5981 1 1207 . 1 1 109 109 VAL CG2 C 13 22.395 0.05 . 2 . . . . . . . . 5981 1 1208 . 1 1 109 109 VAL H H 1 7.537 0.017 . 1 . . . . . . . . 5981 1 1209 . 1 1 109 109 VAL HA H 1 5.15 0.012 . 1 . . . . . . . . 5981 1 1210 . 1 1 109 109 VAL HB H 1 1.974 0.005 . 1 . . . . . . . . 5981 1 1211 . 1 1 109 109 VAL HG11 H 1 0.936 0.006 . 2 . . . . . . . . 5981 1 1212 . 1 1 109 109 VAL HG12 H 1 0.936 0.006 . 2 . . . . . . . . 5981 1 1213 . 1 1 109 109 VAL HG13 H 1 0.936 0.006 . 2 . . . . . . . . 5981 1 1214 . 1 1 109 109 VAL HG21 H 1 0.852 0.007 . 2 . . . . . . . . 5981 1 1215 . 1 1 109 109 VAL HG22 H 1 0.852 0.007 . 2 . . . . . . . . 5981 1 1216 . 1 1 109 109 VAL HG23 H 1 0.852 0.007 . 2 . . . . . . . . 5981 1 1217 . 1 1 109 109 VAL N N 15 118.443 0.141 . 1 . . . . . . . . 5981 1 1218 . 1 1 110 110 ASP C C 13 174.294 0.05 . 1 . . . . . . . . 5981 1 1219 . 1 1 110 110 ASP CA C 13 53.996 0.074 . 1 . . . . . . . . 5981 1 1220 . 1 1 110 110 ASP CB C 13 41.231 0.012 . 1 . . . . . . . . 5981 1 1221 . 1 1 110 110 ASP H H 1 8.599 0.021 . 1 . . . . . . . . 5981 1 1222 . 1 1 110 110 ASP HA H 1 5.001 0.007 . 1 . . . . . . . . 5981 1 1223 . 1 1 110 110 ASP HB2 H 1 3.103 0.003 . 2 . . . . . . . . 5981 1 1224 . 1 1 110 110 ASP N N 15 126.058 0.099 . 1 . . . . . . . . 5981 1 1225 . 1 1 111 111 MET C C 13 174.474 0.05 . 1 . . . . . . . . 5981 1 1226 . 1 1 111 111 MET CA C 13 55.505 0.055 . 1 . . . . . . . . 5981 1 1227 . 1 1 111 111 MET CB C 13 36.186 0.028 . 1 . . . . . . . . 5981 1 1228 . 1 1 111 111 MET CE C 13 18.63 0.026 . 1 . . . . . . . . 5981 1 1229 . 1 1 111 111 MET H H 1 8.06 0.013 . 1 . . . . . . . . 5981 1 1230 . 1 1 111 111 MET HA H 1 4.308 0.01 . 1 . . . . . . . . 5981 1 1231 . 1 1 111 111 MET HB2 H 1 1.697 0.001 . 2 . . . . . . . . 5981 1 1232 . 1 1 111 111 MET HB3 H 1 1.429 0.003 . 2 . . . . . . . . 5981 1 1233 . 1 1 111 111 MET HE1 H 1 2.197 0.011 . 1 . . . . . . . . 5981 1 1234 . 1 1 111 111 MET HE2 H 1 2.197 0.011 . 1 . . . . . . . . 5981 1 1235 . 1 1 111 111 MET HE3 H 1 2.197 0.011 . 1 . . . . . . . . 5981 1 1236 . 1 1 111 111 MET N N 15 116.317 0.034 . 1 . . . . . . . . 5981 1 1237 . 1 1 112 112 VAL C C 13 175.202 0.05 . 1 . . . . . . . . 5981 1 1238 . 1 1 112 112 VAL CA C 13 61.52 0.136 . 1 . . . . . . . . 5981 1 1239 . 1 1 112 112 VAL CB C 13 32.914 0.041 . 1 . . . . . . . . 5981 1 1240 . 1 1 112 112 VAL CG1 C 13 21.98 0.05 . 2 . . . . . . . . 5981 1 1241 . 1 1 112 112 VAL CG2 C 13 22.526 0.05 . 2 . . . . . . . . 5981 1 1242 . 1 1 112 112 VAL H H 1 8.381 0.005 . 1 . . . . . . . . 5981 1 1243 . 1 1 112 112 VAL HA H 1 4.778 0.01 . 1 . . . . . . . . 5981 1 1244 . 1 1 112 112 VAL HB H 1 1.982 0.007 . 1 . . . . . . . . 5981 1 1245 . 1 1 112 112 VAL HG11 H 1 0.919 0.006 . 2 . . . . . . . . 5981 1 1246 . 1 1 112 112 VAL HG12 H 1 0.919 0.006 . 2 . . . . . . . . 5981 1 1247 . 1 1 112 112 VAL HG13 H 1 0.919 0.006 . 2 . . . . . . . . 5981 1 1248 . 1 1 112 112 VAL HG21 H 1 0.746 0.003 . 2 . . . . . . . . 5981 1 1249 . 1 1 112 112 VAL HG22 H 1 0.746 0.003 . 2 . . . . . . . . 5981 1 1250 . 1 1 112 112 VAL HG23 H 1 0.746 0.003 . 2 . . . . . . . . 5981 1 1251 . 1 1 112 112 VAL N N 15 120.306 0.117 . 1 . . . . . . . . 5981 1 1252 . 1 1 113 113 TRP C C 13 174.968 0.05 . 1 . . . . . . . . 5981 1 1253 . 1 1 113 113 TRP CA C 13 55.108 0.028 . 1 . . . . . . . . 5981 1 1254 . 1 1 113 113 TRP CB C 13 31.841 0.05 . 1 . . . . . . . . 5981 1 1255 . 1 1 113 113 TRP CD1 C 13 124.388 0.05 . 1 . . . . . . . . 5981 1 1256 . 1 1 113 113 TRP CH2 C 13 123.807 0.05 . 1 . . . . . . . . 5981 1 1257 . 1 1 113 113 TRP CZ2 C 13 116 0.05 . 1 . . . . . . . . 5981 1 1258 . 1 1 113 113 TRP H H 1 9.581 0.004 . 1 . . . . . . . . 5981 1 1259 . 1 1 113 113 TRP HA H 1 5.263 0.001 . 1 . . . . . . . . 5981 1 1260 . 1 1 113 113 TRP HB2 H 1 2.816 0.007 . 2 . . . . . . . . 5981 1 1261 . 1 1 113 113 TRP HB3 H 1 3.026 0.007 . 2 . . . . . . . . 5981 1 1262 . 1 1 113 113 TRP HD1 H 1 6.736 0.008 . 1 . . . . . . . . 5981 1 1263 . 1 1 113 113 TRP HE1 H 1 8.537 0.005 . 1 . . . . . . . . 5981 1 1264 . 1 1 113 113 TRP HE3 H 1 6.859 0.007 . 1 . . . . . . . . 5981 1 1265 . 1 1 113 113 TRP HH2 H 1 5.142 0.007 . 1 . . . . . . . . 5981 1 1266 . 1 1 113 113 TRP HZ2 H 1 6.915 0.006 . 1 . . . . . . . . 5981 1 1267 . 1 1 113 113 TRP HZ3 H 1 6.306 0.016 . 1 . . . . . . . . 5981 1 1268 . 1 1 113 113 TRP N N 15 127.708 0.124 . 1 . . . . . . . . 5981 1 1269 . 1 1 113 113 TRP NE1 N 15 128.801 0.1 . 1 . . . . . . . . 5981 1 1270 . 1 1 114 114 ILE C C 13 177.92 0.05 . 1 . . . . . . . . 5981 1 1271 . 1 1 114 114 ILE CA C 13 60.457 0.07 . 1 . . . . . . . . 5981 1 1272 . 1 1 114 114 ILE CB C 13 38.099 0.05 . 1 . . . . . . . . 5981 1 1273 . 1 1 114 114 ILE CD1 C 13 13.535 0.012 . 1 . . . . . . . . 5981 1 1274 . 1 1 114 114 ILE CG1 C 13 28.273 0.037 . 1 . . . . . . . . 5981 1 1275 . 1 1 114 114 ILE CG2 C 13 19.607 0.03 . 1 . . . . . . . . 5981 1 1276 . 1 1 114 114 ILE H H 1 9.757 0.006 . 1 . . . . . . . . 5981 1 1277 . 1 1 114 114 ILE HA H 1 4.813 0.01 . 1 . . . . . . . . 5981 1 1278 . 1 1 114 114 ILE HB H 1 2.513 0.009 . 1 . . . . . . . . 5981 1 1279 . 1 1 114 114 ILE HD11 H 1 0.801 0.004 . 1 . . . . . . . . 5981 1 1280 . 1 1 114 114 ILE HD12 H 1 0.801 0.004 . 1 . . . . . . . . 5981 1 1281 . 1 1 114 114 ILE HD13 H 1 0.801 0.004 . 1 . . . . . . . . 5981 1 1282 . 1 1 114 114 ILE HG21 H 1 0.948 0.006 . 1 . . . . . . . . 5981 1 1283 . 1 1 114 114 ILE HG22 H 1 0.948 0.006 . 1 . . . . . . . . 5981 1 1284 . 1 1 114 114 ILE HG23 H 1 0.948 0.006 . 1 . . . . . . . . 5981 1 1285 . 1 1 114 114 ILE N N 15 125.308 0.115 . 1 . . . . . . . . 5981 1 1286 . 1 1 115 115 VAL C C 13 172.91 0.05 . 1 . . . . . . . . 5981 1 1287 . 1 1 115 115 VAL CA C 13 60.385 0.045 . 1 . . . . . . . . 5981 1 1288 . 1 1 115 115 VAL CB C 13 32.211 0.017 . 1 . . . . . . . . 5981 1 1289 . 1 1 115 115 VAL CG1 C 13 22.309 0.03 . 2 . . . . . . . . 5981 1 1290 . 1 1 115 115 VAL CG2 C 13 20.2 0.04 . 2 . . . . . . . . 5981 1 1291 . 1 1 115 115 VAL H H 1 8.729 0.006 . 1 . . . . . . . . 5981 1 1292 . 1 1 115 115 VAL HA H 1 5.43 0.007 . 1 . . . . . . . . 5981 1 1293 . 1 1 115 115 VAL HB H 1 2.965 0.007 . 1 . . . . . . . . 5981 1 1294 . 1 1 115 115 VAL HG11 H 1 1.18 0.012 . 2 . . . . . . . . 5981 1 1295 . 1 1 115 115 VAL HG12 H 1 1.18 0.012 . 2 . . . . . . . . 5981 1 1296 . 1 1 115 115 VAL HG13 H 1 1.18 0.012 . 2 . . . . . . . . 5981 1 1297 . 1 1 115 115 VAL HG21 H 1 1.079 0.006 . 2 . . . . . . . . 5981 1 1298 . 1 1 115 115 VAL HG22 H 1 1.079 0.006 . 2 . . . . . . . . 5981 1 1299 . 1 1 115 115 VAL HG23 H 1 1.079 0.006 . 2 . . . . . . . . 5981 1 1300 . 1 1 115 115 VAL N N 15 117.458 0.11 . 1 . . . . . . . . 5981 1 1301 . 1 1 116 116 GLY C C 13 174.087 0.05 . 1 . . . . . . . . 5981 1 1302 . 1 1 116 116 GLY CA C 13 41.895 0.046 . 1 . . . . . . . . 5981 1 1303 . 1 1 116 116 GLY H H 1 6.272 0.003 . 1 . . . . . . . . 5981 1 1304 . 1 1 116 116 GLY HA2 H 1 4.862 0.018 . 2 . . . . . . . . 5981 1 1305 . 1 1 116 116 GLY HA3 H 1 2.728 0.005 . 2 . . . . . . . . 5981 1 1306 . 1 1 116 116 GLY N N 15 103.162 0.065 . 1 . . . . . . . . 5981 1 1307 . 1 1 117 117 GLY C C 13 173.862 0.05 . 1 . . . . . . . . 5981 1 1308 . 1 1 117 117 GLY CA C 13 46.525 0.044 . 1 . . . . . . . . 5981 1 1309 . 1 1 117 117 GLY H H 1 7.397 0.003 . 1 . . . . . . . . 5981 1 1310 . 1 1 117 117 GLY HA2 H 1 4.063 0.006 . 2 . . . . . . . . 5981 1 1311 . 1 1 117 117 GLY HA3 H 1 3.677 0.029 . 2 . . . . . . . . 5981 1 1312 . 1 1 117 117 GLY N N 15 110.729 0.034 . 1 . . . . . . . . 5981 1 1313 . 1 1 118 118 SER C C 13 176.919 0.05 . 1 . . . . . . . . 5981 1 1314 . 1 1 118 118 SER CA C 13 63.628 0.05 . 1 . . . . . . . . 5981 1 1315 . 1 1 118 118 SER CB C 13 63.454 0.05 . 1 . . . . . . . . 5981 1 1316 . 1 1 118 118 SER H H 1 7.837 0.007 . 1 . . . . . . . . 5981 1 1317 . 1 1 118 118 SER HA H 1 4.241 0.007 . 1 . . . . . . . . 5981 1 1318 . 1 1 118 118 SER HB2 H 1 3.988 0.001 . 2 . . . . . . . . 5981 1 1319 . 1 1 118 118 SER HB3 H 1 3.993 0.01 . 2 . . . . . . . . 5981 1 1320 . 1 1 118 118 SER N N 15 116.011 0.12 . 1 . . . . . . . . 5981 1 1321 . 1 1 119 119 SER C C 13 177.234 0.05 . 1 . . . . . . . . 5981 1 1322 . 1 1 119 119 SER CA C 13 62.274 0.059 . 1 . . . . . . . . 5981 1 1323 . 1 1 119 119 SER CB C 13 63.513 0.132 . 1 . . . . . . . . 5981 1 1324 . 1 1 119 119 SER H H 1 10.002 0.006 . 1 . . . . . . . . 5981 1 1325 . 1 1 119 119 SER HB2 H 1 4.126 0.01 . 2 . . . . . . . . 5981 1 1326 . 1 1 119 119 SER HB3 H 1 4.25 0.004 . 2 . . . . . . . . 5981 1 1327 . 1 1 119 119 SER N N 15 115.787 0.031 . 1 . . . . . . . . 5981 1 1328 . 1 1 120 120 VAL C C 13 178.385 0.05 . 1 . . . . . . . . 5981 1 1329 . 1 1 120 120 VAL CA C 13 65.878 0.154 . 1 . . . . . . . . 5981 1 1330 . 1 1 120 120 VAL CB C 13 31.455 0.029 . 1 . . . . . . . . 5981 1 1331 . 1 1 120 120 VAL CG1 C 13 22.743 0.05 . 2 . . . . . . . . 5981 1 1332 . 1 1 120 120 VAL CG2 C 13 23.075 0.012 . 2 . . . . . . . . 5981 1 1333 . 1 1 120 120 VAL H H 1 7.283 0.006 . 1 . . . . . . . . 5981 1 1334 . 1 1 120 120 VAL HA H 1 3.83 0.008 . 1 . . . . . . . . 5981 1 1335 . 1 1 120 120 VAL HB H 1 1.756 0.005 . 1 . . . . . . . . 5981 1 1336 . 1 1 120 120 VAL HG11 H 1 0.882 0.004 . 2 . . . . . . . . 5981 1 1337 . 1 1 120 120 VAL HG12 H 1 0.882 0.004 . 2 . . . . . . . . 5981 1 1338 . 1 1 120 120 VAL HG13 H 1 0.882 0.004 . 2 . . . . . . . . 5981 1 1339 . 1 1 120 120 VAL HG21 H 1 0.712 0.005 . 2 . . . . . . . . 5981 1 1340 . 1 1 120 120 VAL HG22 H 1 0.712 0.005 . 2 . . . . . . . . 5981 1 1341 . 1 1 120 120 VAL HG23 H 1 0.712 0.005 . 2 . . . . . . . . 5981 1 1342 . 1 1 120 120 VAL N N 15 125.7 0.092 . 1 . . . . . . . . 5981 1 1343 . 1 1 121 121 TYR C C 13 177.794 0.05 . 1 . . . . . . . . 5981 1 1344 . 1 1 121 121 TYR CA C 13 60.266 0.092 . 1 . . . . . . . . 5981 1 1345 . 1 1 121 121 TYR CB C 13 37.893 0.008 . 1 . . . . . . . . 5981 1 1346 . 1 1 121 121 TYR CD1 C 13 132.52 0.05 . 1 . . . . . . . . 5981 1 1347 . 1 1 121 121 TYR H H 1 8.279 0.005 . 1 . . . . . . . . 5981 1 1348 . 1 1 121 121 TYR HA H 1 4.376 0.005 . 1 . . . . . . . . 5981 1 1349 . 1 1 121 121 TYR HB2 H 1 3.099 0.007 . 2 . . . . . . . . 5981 1 1350 . 1 1 121 121 TYR HB3 H 1 2.985 0.005 . 2 . . . . . . . . 5981 1 1351 . 1 1 121 121 TYR HD1 H 1 7.063 0.004 . 1 . . . . . . . . 5981 1 1352 . 1 1 121 121 TYR N N 15 119.145 0.056 . 1 . . . . . . . . 5981 1 1353 . 1 1 122 122 LYS C C 13 178.403 0.05 . 1 . . . . . . . . 5981 1 1354 . 1 1 122 122 LYS CA C 13 60.09 0.045 . 1 . . . . . . . . 5981 1 1355 . 1 1 122 122 LYS CB C 13 32.581 0.084 . 1 . . . . . . . . 5981 1 1356 . 1 1 122 122 LYS H H 1 8.139 0.003 . 1 . . . . . . . . 5981 1 1357 . 1 1 122 122 LYS N N 15 116.965 0.083 . 1 . . . . . . . . 5981 1 1358 . 1 1 123 123 GLU C C 13 179.652 0.05 . 1 . . . . . . . . 5981 1 1359 . 1 1 123 123 GLU CA C 13 58.73 0.024 . 1 . . . . . . . . 5981 1 1360 . 1 1 123 123 GLU CB C 13 29.796 0.045 . 1 . . . . . . . . 5981 1 1361 . 1 1 123 123 GLU CG C 13 36.474 0.017 . 1 . . . . . . . . 5981 1 1362 . 1 1 123 123 GLU H H 1 7.236 0.004 . 1 . . . . . . . . 5981 1 1363 . 1 1 123 123 GLU HA H 1 4.244 0.004 . 1 . . . . . . . . 5981 1 1364 . 1 1 123 123 GLU HB2 H 1 2.214 0.007 . 2 . . . . . . . . 5981 1 1365 . 1 1 123 123 GLU HB3 H 1 2.133 0.004 . 2 . . . . . . . . 5981 1 1366 . 1 1 123 123 GLU HG2 H 1 2.453 0.002 . 2 . . . . . . . . 5981 1 1367 . 1 1 123 123 GLU HG3 H 1 2.367 0.003 . 2 . . . . . . . . 5981 1 1368 . 1 1 123 123 GLU N N 15 116.962 0.026 . 1 . . . . . . . . 5981 1 1369 . 1 1 124 124 ALA C C 13 178.888 0.05 . 1 . . . . . . . . 5981 1 1370 . 1 1 124 124 ALA CA C 13 55.528 0.079 . 1 . . . . . . . . 5981 1 1371 . 1 1 124 124 ALA CB C 13 18.896 0.095 . 1 . . . . . . . . 5981 1 1372 . 1 1 124 124 ALA H H 1 8.718 0.005 . 1 . . . . . . . . 5981 1 1373 . 1 1 124 124 ALA HA H 1 3.79 0.01 . 1 . . . . . . . . 5981 1 1374 . 1 1 124 124 ALA HB1 H 1 1.46 0.006 . 1 . . . . . . . . 5981 1 1375 . 1 1 124 124 ALA HB2 H 1 1.46 0.006 . 1 . . . . . . . . 5981 1 1376 . 1 1 124 124 ALA HB3 H 1 1.46 0.006 . 1 . . . . . . . . 5981 1 1377 . 1 1 124 124 ALA N N 15 121.91 0.083 . 1 . . . . . . . . 5981 1 1378 . 1 1 125 125 MET C C 13 177.288 0.05 . 1 . . . . . . . . 5981 1 1379 . 1 1 125 125 MET CA C 13 57.489 0.037 . 1 . . . . . . . . 5981 1 1380 . 1 1 125 125 MET CB C 13 32.861 0.02 . 1 . . . . . . . . 5981 1 1381 . 1 1 125 125 MET CE C 13 16.735 0.017 . 1 . . . . . . . . 5981 1 1382 . 1 1 125 125 MET H H 1 8.382 0.005 . 1 . . . . . . . . 5981 1 1383 . 1 1 125 125 MET HA H 1 4.221 0.01 . 1 . . . . . . . . 5981 1 1384 . 1 1 125 125 MET HE1 H 1 1.594 0.002 . 1 . . . . . . . . 5981 1 1385 . 1 1 125 125 MET HE2 H 1 1.594 0.002 . 1 . . . . . . . . 5981 1 1386 . 1 1 125 125 MET HE3 H 1 1.594 0.002 . 1 . . . . . . . . 5981 1 1387 . 1 1 125 125 MET N N 15 112.589 0.087 . 1 . . . . . . . . 5981 1 1388 . 1 1 126 126 ASN C C 13 174.519 0.05 . 1 . . . . . . . . 5981 1 1389 . 1 1 126 126 ASN CA C 13 52.65 0.047 . 1 . . . . . . . . 5981 1 1390 . 1 1 126 126 ASN CB C 13 39.643 0.022 . 1 . . . . . . . . 5981 1 1391 . 1 1 126 126 ASN H H 1 7.369 0.005 . 1 . . . . . . . . 5981 1 1392 . 1 1 126 126 ASN HA H 1 4.911 0.005 . 1 . . . . . . . . 5981 1 1393 . 1 1 126 126 ASN HB2 H 1 2.991 0.008 . 2 . . . . . . . . 5981 1 1394 . 1 1 126 126 ASN HB3 H 1 2.737 0.009 . 2 . . . . . . . . 5981 1 1395 . 1 1 126 126 ASN HD21 H 1 7.723 0.002 . 2 . . . . . . . . 5981 1 1396 . 1 1 126 126 ASN HD22 H 1 6.984 0.004 . 2 . . . . . . . . 5981 1 1397 . 1 1 126 126 ASN N N 15 116.123 0.074 . 1 . . . . . . . . 5981 1 1398 . 1 1 126 126 ASN ND2 N 15 113.551 0.042 . 1 . . . . . . . . 5981 1 1399 . 1 1 127 127 HIS CA C 13 54.935 0.098 . 1 . . . . . . . . 5981 1 1400 . 1 1 127 127 HIS CB C 13 29.553 0.199 . 1 . . . . . . . . 5981 1 1401 . 1 1 127 127 HIS CD2 C 13 120.52 0.05 . 1 . . . . . . . . 5981 1 1402 . 1 1 127 127 HIS H H 1 7.732 0.008 . 1 . . . . . . . . 5981 1 1403 . 1 1 127 127 HIS HA H 1 4.741 0.009 . 1 . . . . . . . . 5981 1 1404 . 1 1 127 127 HIS HB2 H 1 3.266 0.013 . 2 . . . . . . . . 5981 1 1405 . 1 1 127 127 HIS HB3 H 1 3.3 0.005 . 2 . . . . . . . . 5981 1 1406 . 1 1 127 127 HIS HD2 H 1 7.257 0.015 . 1 . . . . . . . . 5981 1 1407 . 1 1 127 127 HIS HE1 H 1 8.484 0.012 . 1 . . . . . . . . 5981 1 1408 . 1 1 127 127 HIS N N 15 123.915 0.141 . 1 . . . . . . . . 5981 1 1409 . 1 1 127 127 HIS ND1 N 15 177.711 0.011 . 1 . . . . . . . . 5981 1 1410 . 1 1 127 127 HIS NE2 N 15 190.067 0.1 . 1 . . . . . . . . 5981 1 1411 . 1 1 128 128 PRO C C 13 176.522 0.05 . 1 . . . . . . . . 5981 1 1412 . 1 1 128 128 PRO CA C 13 63.211 0.048 . 1 . . . . . . . . 5981 1 1413 . 1 1 128 128 PRO CB C 13 32.224 0.05 . 1 . . . . . . . . 5981 1 1414 . 1 1 128 128 PRO CD C 13 50.878 0.082 . 1 . . . . . . . . 5981 1 1415 . 1 1 128 128 PRO HA H 1 4.441 0.007 . 1 . . . . . . . . 5981 1 1416 . 1 1 128 128 PRO HB2 H 1 2.171 0.01 . 2 . . . . . . . . 5981 1 1417 . 1 1 128 128 PRO HD2 H 1 3.786 0.005 . 2 . . . . . . . . 5981 1 1418 . 1 1 128 128 PRO HD3 H 1 2.825 0.006 . 2 . . . . . . . . 5981 1 1419 . 1 1 128 128 PRO HG2 H 1 1.872 0.01 . 2 . . . . . . . . 5981 1 1420 . 1 1 128 128 PRO HG3 H 1 1.799 0.01 . 2 . . . . . . . . 5981 1 1421 . 1 1 129 129 GLY C C 13 173.548 0.05 . 1 . . . . . . . . 5981 1 1422 . 1 1 129 129 GLY CA C 13 44.064 0.045 . 1 . . . . . . . . 5981 1 1423 . 1 1 129 129 GLY HA3 H 1 3.862 0.007 . 1 . . . . . . . . 5981 1 1424 . 1 1 129 129 GLY H H 1 8.386 0.013 . 1 . . . . . . . . 5981 1 1425 . 1 1 129 129 GLY HA2 H 1 4.307 0.01 . 1 . . . . . . . . 5981 1 1426 . 1 1 129 129 GLY N N 15 110.092 0.032 . 1 . . . . . . . . 5981 1 1427 . 1 1 130 130 HIS C C 13 174.905 0.05 . 1 . . . . . . . . 5981 1 1428 . 1 1 130 130 HIS CA C 13 55.639 0.064 . 1 . . . . . . . . 5981 1 1429 . 1 1 130 130 HIS CB C 13 29.489 0.034 . 1 . . . . . . . . 5981 1 1430 . 1 1 130 130 HIS CD2 C 13 119.708 0.05 . 1 . . . . . . . . 5981 1 1431 . 1 1 130 130 HIS H H 1 8.652 0.005 . 1 . . . . . . . . 5981 1 1432 . 1 1 130 130 HIS HA H 1 5.013 0.011 . 1 . . . . . . . . 5981 1 1433 . 1 1 130 130 HIS HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5981 1 1434 . 1 1 130 130 HIS HB3 H 1 3.189 0.01 . 2 . . . . . . . . 5981 1 1435 . 1 1 130 130 HIS HD2 H 1 7.447 0.01 . 1 . . . . . . . . 5981 1 1436 . 1 1 130 130 HIS HE1 H 1 8.484 0.012 . 1 . . . . . . . . 5981 1 1437 . 1 1 130 130 HIS N N 15 119.716 0.112 . 1 . . . . . . . . 5981 1 1438 . 1 1 130 130 HIS ND1 N 15 179.079 0.001 . 1 . . . . . . . . 5981 1 1439 . 1 1 130 130 HIS NE2 N 15 180.873 0.004 . 1 . . . . . . . . 5981 1 1440 . 1 1 131 131 LEU C C 13 174.968 0.05 . 1 . . . . . . . . 5981 1 1441 . 1 1 131 131 LEU CA C 13 55.35 0.036 . 1 . . . . . . . . 5981 1 1442 . 1 1 131 131 LEU CB C 13 47.243 0.051 . 1 . . . . . . . . 5981 1 1443 . 1 1 131 131 LEU CG C 13 28.066 0.007 . 1 . . . . . . . . 5981 1 1444 . 1 1 131 131 LEU H H 1 8.09 0.007 . 1 . . . . . . . . 5981 1 1445 . 1 1 131 131 LEU HA H 1 5.007 0.014 . 1 . . . . . . . . 5981 1 1446 . 1 1 131 131 LEU HB2 H 1 1.836 0.004 . 2 . . . . . . . . 5981 1 1447 . 1 1 131 131 LEU HB3 H 1 1.661 0.01 . 2 . . . . . . . . 5981 1 1448 . 1 1 131 131 LEU HD11 H 1 1.005 0.002 . 2 . . . . . . . . 5981 1 1449 . 1 1 131 131 LEU HD12 H 1 1.005 0.002 . 2 . . . . . . . . 5981 1 1450 . 1 1 131 131 LEU HD13 H 1 1.005 0.002 . 2 . . . . . . . . 5981 1 1451 . 1 1 131 131 LEU HD21 H 1 0.935 0.006 . 2 . . . . . . . . 5981 1 1452 . 1 1 131 131 LEU HD22 H 1 0.935 0.006 . 2 . . . . . . . . 5981 1 1453 . 1 1 131 131 LEU HD23 H 1 0.935 0.006 . 2 . . . . . . . . 5981 1 1454 . 1 1 131 131 LEU HG H 1 1.641 0.002 . 1 . . . . . . . . 5981 1 1455 . 1 1 131 131 LEU N N 15 129.447 0.156 . 1 . . . . . . . . 5981 1 1456 . 1 1 132 132 LYS C C 13 174.976 0.05 . 1 . . . . . . . . 5981 1 1457 . 1 1 132 132 LYS CA C 13 55.352 0.066 . 1 . . . . . . . . 5981 1 1458 . 1 1 132 132 LYS CB C 13 36.221 0.027 . 1 . . . . . . . . 5981 1 1459 . 1 1 132 132 LYS H H 1 7.841 0.005 . 1 . . . . . . . . 5981 1 1460 . 1 1 132 132 LYS N N 15 121.939 0.054 . 1 . . . . . . . . 5981 1 1461 . 1 1 133 133 LEU C C 13 174.049 0.05 . 1 . . . . . . . . 5981 1 1462 . 1 1 133 133 LEU CA C 13 52.959 0.108 . 1 . . . . . . . . 5981 1 1463 . 1 1 133 133 LEU CB C 13 44.681 0.008 . 1 . . . . . . . . 5981 1 1464 . 1 1 133 133 LEU CD1 C 13 24.513 0.05 . 2 . . . . . . . . 5981 1 1465 . 1 1 133 133 LEU CD2 C 13 25.023 0.05 . 2 . . . . . . . . 5981 1 1466 . 1 1 133 133 LEU CG C 13 27.207 0.05 . 1 . . . . . . . . 5981 1 1467 . 1 1 133 133 LEU H H 1 9.299 0.005 . 1 . . . . . . . . 5981 1 1468 . 1 1 133 133 LEU HA H 1 5.118 0.007 . 1 . . . . . . . . 5981 1 1469 . 1 1 133 133 LEU HD11 H 1 0.637 0.013 . 2 . . . . . . . . 5981 1 1470 . 1 1 133 133 LEU HD12 H 1 0.637 0.013 . 2 . . . . . . . . 5981 1 1471 . 1 1 133 133 LEU HD13 H 1 0.637 0.013 . 2 . . . . . . . . 5981 1 1472 . 1 1 133 133 LEU HD21 H 1 0.25 0.005 . 2 . . . . . . . . 5981 1 1473 . 1 1 133 133 LEU HD22 H 1 0.25 0.005 . 2 . . . . . . . . 5981 1 1474 . 1 1 133 133 LEU HD23 H 1 0.25 0.005 . 2 . . . . . . . . 5981 1 1475 . 1 1 133 133 LEU HG H 1 1.449 0.008 . 1 . . . . . . . . 5981 1 1476 . 1 1 133 133 LEU N N 15 122.137 0.125 . 1 . . . . . . . . 5981 1 1477 . 1 1 134 134 PHE C C 13 175.296 0.05 . 1 . . . . . . . . 5981 1 1478 . 1 1 134 134 PHE CA C 13 57.675 0.071 . 1 . . . . . . . . 5981 1 1479 . 1 1 134 134 PHE CB C 13 38.386 0.051 . 1 . . . . . . . . 5981 1 1480 . 1 1 134 134 PHE CE1 C 13 130.581 0.05 . 1 . . . . . . . . 5981 1 1481 . 1 1 134 134 PHE CZ C 13 128.994 0.05 . 1 . . . . . . . . 5981 1 1482 . 1 1 134 134 PHE H H 1 9.822 0.013 . 1 . . . . . . . . 5981 1 1483 . 1 1 134 134 PHE HA H 1 5.053 0.006 . 1 . . . . . . . . 5981 1 1484 . 1 1 134 134 PHE HB2 H 1 3.423 0.004 . 2 . . . . . . . . 5981 1 1485 . 1 1 134 134 PHE HD1 H 1 7.377 0.008 . 1 . . . . . . . . 5981 1 1486 . 1 1 134 134 PHE HE1 H 1 6.981 0.01 . 1 . . . . . . . . 5981 1 1487 . 1 1 134 134 PHE HZ H 1 6.79 0.006 . 1 . . . . . . . . 5981 1 1488 . 1 1 134 134 PHE N N 15 127.474 0.134 . 1 . . . . . . . . 5981 1 1489 . 1 1 135 135 VAL C C 13 175.09 0.05 . 1 . . . . . . . . 5981 1 1490 . 1 1 135 135 VAL CA C 13 61.032 0.208 . 1 . . . . . . . . 5981 1 1491 . 1 1 135 135 VAL CB C 13 35.903 0.134 . 1 . . . . . . . . 5981 1 1492 . 1 1 135 135 VAL CG1 C 13 21.194 0.05 . 2 . . . . . . . . 5981 1 1493 . 1 1 135 135 VAL CG2 C 13 21.172 0.05 . 2 . . . . . . . . 5981 1 1494 . 1 1 135 135 VAL H H 1 9.095 0.006 . 1 . . . . . . . . 5981 1 1495 . 1 1 135 135 VAL HA H 1 4.62 0.008 . 1 . . . . . . . . 5981 1 1496 . 1 1 135 135 VAL HB H 1 2.053 0.004 . 1 . . . . . . . . 5981 1 1497 . 1 1 135 135 VAL HG11 H 1 0.58 0.005 . 2 . . . . . . . . 5981 1 1498 . 1 1 135 135 VAL HG12 H 1 0.58 0.005 . 2 . . . . . . . . 5981 1 1499 . 1 1 135 135 VAL HG13 H 1 0.58 0.005 . 2 . . . . . . . . 5981 1 1500 . 1 1 135 135 VAL HG21 H 1 0.539 0.005 . 2 . . . . . . . . 5981 1 1501 . 1 1 135 135 VAL HG22 H 1 0.539 0.005 . 2 . . . . . . . . 5981 1 1502 . 1 1 135 135 VAL HG23 H 1 0.539 0.005 . 2 . . . . . . . . 5981 1 1503 . 1 1 135 135 VAL N N 15 127.558 0.14 . 1 . . . . . . . . 5981 1 1504 . 1 1 136 136 THR C C 13 173.427 0.05 . 1 . . . . . . . . 5981 1 1505 . 1 1 136 136 THR CA C 13 60.941 0.033 . 1 . . . . . . . . 5981 1 1506 . 1 1 136 136 THR CB C 13 68.233 0.029 . 1 . . . . . . . . 5981 1 1507 . 1 1 136 136 THR CG2 C 13 23.583 0.041 . 1 . . . . . . . . 5981 1 1508 . 1 1 136 136 THR H H 1 9.383 0.008 . 1 . . . . . . . . 5981 1 1509 . 1 1 136 136 THR HA H 1 5.092 0.005 . 1 . . . . . . . . 5981 1 1510 . 1 1 136 136 THR HB H 1 4.134 0.005 . 1 . . . . . . . . 5981 1 1511 . 1 1 136 136 THR HG21 H 1 0.824 0.007 . 1 . . . . . . . . 5981 1 1512 . 1 1 136 136 THR HG22 H 1 0.824 0.007 . 1 . . . . . . . . 5981 1 1513 . 1 1 136 136 THR HG23 H 1 0.824 0.007 . 1 . . . . . . . . 5981 1 1514 . 1 1 136 136 THR N N 15 127.223 0.139 . 1 . . . . . . . . 5981 1 1515 . 1 1 137 137 ARG C C 13 174.488 0.05 . 1 . . . . . . . . 5981 1 1516 . 1 1 137 137 ARG CA C 13 53.215 0.036 . 1 . . . . . . . . 5981 1 1517 . 1 1 137 137 ARG CB C 13 29.285 0.018 . 1 . . . . . . . . 5981 1 1518 . 1 1 137 137 ARG CD C 13 43.551 0.037 . 1 . . . . . . . . 5981 1 1519 . 1 1 137 137 ARG CZ C 13 159.536 0.05 . 1 . . . . . . . . 5981 1 1520 . 1 1 137 137 ARG H H 1 9.385 0.011 . 1 . . . . . . . . 5981 1 1521 . 1 1 137 137 ARG HA H 1 4.324 0.003 . 1 . . . . . . . . 5981 1 1522 . 1 1 137 137 ARG HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5981 1 1523 . 1 1 137 137 ARG HB3 H 1 1.903 0.01 . 2 . . . . . . . . 5981 1 1524 . 1 1 137 137 ARG HD2 H 1 2.84 0.008 . 2 . . . . . . . . 5981 1 1525 . 1 1 137 137 ARG HD3 H 1 2.859 0.01 . 2 . . . . . . . . 5981 1 1526 . 1 1 137 137 ARG HE H 1 7.912 0.01 . 1 . . . . . . . . 5981 1 1527 . 1 1 137 137 ARG N N 15 128.594 0.145 . 1 . . . . . . . . 5981 1 1528 . 1 1 137 137 ARG NE N 15 85.646 0.1 . 1 . . . . . . . . 5981 1 1529 . 1 1 138 138 ILE C C 13 178.72 0.05 . 1 . . . . . . . . 5981 1 1530 . 1 1 138 138 ILE CA C 13 60.846 0.054 . 1 . . . . . . . . 5981 1 1531 . 1 1 138 138 ILE CB C 13 36.458 0.054 . 1 . . . . . . . . 5981 1 1532 . 1 1 138 138 ILE CD1 C 13 10.541 0.031 . 1 . . . . . . . . 5981 1 1533 . 1 1 138 138 ILE CG1 C 13 26.647 0.012 . 1 . . . . . . . . 5981 1 1534 . 1 1 138 138 ILE CG2 C 13 17.347 0.013 . 1 . . . . . . . . 5981 1 1535 . 1 1 138 138 ILE H H 1 9.008 0.004 . 1 . . . . . . . . 5981 1 1536 . 1 1 138 138 ILE HA H 1 3.999 0.004 . 1 . . . . . . . . 5981 1 1537 . 1 1 138 138 ILE HB H 1 1.352 0.008 . 1 . . . . . . . . 5981 1 1538 . 1 1 138 138 ILE HD11 H 1 -0.95 0.008 . 1 . . . . . . . . 5981 1 1539 . 1 1 138 138 ILE HD12 H 1 -0.95 0.008 . 1 . . . . . . . . 5981 1 1540 . 1 1 138 138 ILE HD13 H 1 -0.95 0.008 . 1 . . . . . . . . 5981 1 1541 . 1 1 138 138 ILE HG12 H 1 0.065 0.022 . 2 . . . . . . . . 5981 1 1542 . 1 1 138 138 ILE HG13 H 1 0.091 0.01 . 2 . . . . . . . . 5981 1 1543 . 1 1 138 138 ILE HG21 H 1 0.506 0.008 . 1 . . . . . . . . 5981 1 1544 . 1 1 138 138 ILE HG22 H 1 0.506 0.008 . 1 . . . . . . . . 5981 1 1545 . 1 1 138 138 ILE HG23 H 1 0.506 0.008 . 1 . . . . . . . . 5981 1 1546 . 1 1 138 138 ILE N N 15 126.634 0.105 . 1 . . . . . . . . 5981 1 1547 . 1 1 139 139 MET C C 13 175.373 0.05 . 1 . . . . . . . . 5981 1 1548 . 1 1 139 139 MET CA C 13 56.699 0.029 . 1 . . . . . . . . 5981 1 1549 . 1 1 139 139 MET CB C 13 30.435 0.027 . 1 . . . . . . . . 5981 1 1550 . 1 1 139 139 MET H H 1 8.937 0.005 . 1 . . . . . . . . 5981 1 1551 . 1 1 139 139 MET HA H 1 4.239 0.01 . 1 . . . . . . . . 5981 1 1552 . 1 1 139 139 MET HB2 H 1 2.286 0.01 . 2 . . . . . . . . 5981 1 1553 . 1 1 139 139 MET N N 15 133.156 0.087 . 1 . . . . . . . . 5981 1 1554 . 1 1 140 140 GLN C C 13 174.335 0.05 . 1 . . . . . . . . 5981 1 1555 . 1 1 140 140 GLN CA C 13 55.536 0.033 . 1 . . . . . . . . 5981 1 1556 . 1 1 140 140 GLN CB C 13 32.589 0.06 . 1 . . . . . . . . 5981 1 1557 . 1 1 140 140 GLN CD C 13 179.614 0.005 . 1 . . . . . . . . 5981 1 1558 . 1 1 140 140 GLN CG C 13 33.922 0.021 . 1 . . . . . . . . 5981 1 1559 . 1 1 140 140 GLN H H 1 8.416 0.004 . 1 . . . . . . . . 5981 1 1560 . 1 1 140 140 GLN HA H 1 4.332 0.001 . 1 . . . . . . . . 5981 1 1561 . 1 1 140 140 GLN HB2 H 1 2.062 0.01 . 2 . . . . . . . . 5981 1 1562 . 1 1 140 140 GLN HB3 H 1 1.825 0.003 . 2 . . . . . . . . 5981 1 1563 . 1 1 140 140 GLN HE21 H 1 7.197 0.002 . 2 . . . . . . . . 5981 1 1564 . 1 1 140 140 GLN HE22 H 1 6.763 0.001 . 2 . . . . . . . . 5981 1 1565 . 1 1 140 140 GLN N N 15 119.09 0.1 . 1 . . . . . . . . 5981 1 1566 . 1 1 140 140 GLN NE2 N 15 112.36 0.003 . 1 . . . . . . . . 5981 1 1567 . 1 1 141 141 ASP C C 13 175.563 0.05 . 1 . . . . . . . . 5981 1 1568 . 1 1 141 141 ASP CA C 13 54.711 0.027 . 1 . . . . . . . . 5981 1 1569 . 1 1 141 141 ASP CB C 13 41.344 0.032 . 1 . . . . . . . . 5981 1 1570 . 1 1 141 141 ASP H H 1 8.828 0.003 . 1 . . . . . . . . 5981 1 1571 . 1 1 141 141 ASP HA H 1 4.841 0.01 . 1 . . . . . . . . 5981 1 1572 . 1 1 141 141 ASP HB2 H 1 2.454 0.002 . 1 . . . . . . . . 5981 1 1573 . 1 1 141 141 ASP N N 15 125.661 0.096 . 1 . . . . . . . . 5981 1 1574 . 1 1 142 142 PHE C C 13 176.181 0.05 . 1 . . . . . . . . 5981 1 1575 . 1 1 142 142 PHE CA C 13 58.213 0.029 . 1 . . . . . . . . 5981 1 1576 . 1 1 142 142 PHE CB C 13 45.404 0.028 . 1 . . . . . . . . 5981 1 1577 . 1 1 142 142 PHE CD1 C 13 132.819 0.05 . 1 . . . . . . . . 5981 1 1578 . 1 1 142 142 PHE H H 1 8.104 0.004 . 1 . . . . . . . . 5981 1 1579 . 1 1 142 142 PHE HA H 1 4.765 0.004 . 1 . . . . . . . . 5981 1 1580 . 1 1 142 142 PHE HB2 H 1 3.104 0.006 . 2 . . . . . . . . 5981 1 1581 . 1 1 142 142 PHE HB3 H 1 2.639 0.008 . 2 . . . . . . . . 5981 1 1582 . 1 1 142 142 PHE HD1 H 1 7.375 0.009 . 1 . . . . . . . . 5981 1 1583 . 1 1 142 142 PHE HE1 H 1 7.275 0.013 . 1 . . . . . . . . 5981 1 1584 . 1 1 142 142 PHE HZ H 1 7.246 0.003 . 1 . . . . . . . . 5981 1 1585 . 1 1 142 142 PHE N N 15 117.804 0.081 . 1 . . . . . . . . 5981 1 1586 . 1 1 143 143 GLU C C 13 176.013 0.05 . 1 . . . . . . . . 5981 1 1587 . 1 1 143 143 GLU CA C 13 57.902 0.057 . 1 . . . . . . . . 5981 1 1588 . 1 1 143 143 GLU CB C 13 29.347 0.084 . 1 . . . . . . . . 5981 1 1589 . 1 1 143 143 GLU H H 1 9.275 0.004 . 1 . . . . . . . . 5981 1 1590 . 1 1 143 143 GLU HA H 1 4.326 0.006 . 1 . . . . . . . . 5981 1 1591 . 1 1 143 143 GLU HB2 H 1 2.121 0.01 . 2 . . . . . . . . 5981 1 1592 . 1 1 143 143 GLU HB3 H 1 1.998 0.002 . 2 . . . . . . . . 5981 1 1593 . 1 1 143 143 GLU HG2 H 1 2.407 0.002 . 2 . . . . . . . . 5981 1 1594 . 1 1 143 143 GLU HG3 H 1 2.244 0.005 . 2 . . . . . . . . 5981 1 1595 . 1 1 143 143 GLU N N 15 127.503 0.1 . 1 . . . . . . . . 5981 1 1596 . 1 1 144 144 SER C C 13 171.898 0.05 . 1 . . . . . . . . 5981 1 1597 . 1 1 144 144 SER CA C 13 58.712 0.039 . 1 . . . . . . . . 5981 1 1598 . 1 1 144 144 SER CB C 13 67.645 0.043 . 1 . . . . . . . . 5981 1 1599 . 1 1 144 144 SER H H 1 8.917 0.003 . 1 . . . . . . . . 5981 1 1600 . 1 1 144 144 SER HA H 1 4.84 0.01 . 1 . . . . . . . . 5981 1 1601 . 1 1 144 144 SER HB2 H 1 3.589 0.01 . 2 . . . . . . . . 5981 1 1602 . 1 1 144 144 SER HB3 H 1 3.256 0.007 . 2 . . . . . . . . 5981 1 1603 . 1 1 144 144 SER N N 15 121.394 0.063 . 1 . . . . . . . . 5981 1 1604 . 1 1 145 145 ASP C C 13 175.524 0.05 . 1 . . . . . . . . 5981 1 1605 . 1 1 145 145 ASP CA C 13 52.796 0.073 . 1 . . . . . . . . 5981 1 1606 . 1 1 145 145 ASP CB C 13 42.583 0.05 . 1 . . . . . . . . 5981 1 1607 . 1 1 145 145 ASP H H 1 9.173 0.005 . 1 . . . . . . . . 5981 1 1608 . 1 1 145 145 ASP HA H 1 4.888 0.01 . 1 . . . . . . . . 5981 1 1609 . 1 1 145 145 ASP N N 15 118.345 0.068 . 1 . . . . . . . . 5981 1 1610 . 1 1 146 146 THR C C 13 172.918 0.05 . 1 . . . . . . . . 5981 1 1611 . 1 1 146 146 THR CA C 13 62.204 0.043 . 1 . . . . . . . . 5981 1 1612 . 1 1 146 146 THR CB C 13 71.868 0.038 . 1 . . . . . . . . 5981 1 1613 . 1 1 146 146 THR CG2 C 13 21.544 0.088 . 1 . . . . . . . . 5981 1 1614 . 1 1 146 146 THR H H 1 7.239 0.004 . 1 . . . . . . . . 5981 1 1615 . 1 1 146 146 THR HA H 1 4.647 0.006 . 1 . . . . . . . . 5981 1 1616 . 1 1 146 146 THR HB H 1 3.694 0.009 . 1 . . . . . . . . 5981 1 1617 . 1 1 146 146 THR HG21 H 1 1.385 0.003 . 1 . . . . . . . . 5981 1 1618 . 1 1 146 146 THR HG22 H 1 1.385 0.003 . 1 . . . . . . . . 5981 1 1619 . 1 1 146 146 THR HG23 H 1 1.385 0.003 . 1 . . . . . . . . 5981 1 1620 . 1 1 146 146 THR N N 15 117.854 0.143 . 1 . . . . . . . . 5981 1 1621 . 1 1 147 147 PHE C C 13 174.228 0.05 . 1 . . . . . . . . 5981 1 1622 . 1 1 147 147 PHE CA C 13 57.964 0.093 . 1 . . . . . . . . 5981 1 1623 . 1 1 147 147 PHE CB C 13 42.876 0.05 . 1 . . . . . . . . 5981 1 1624 . 1 1 147 147 PHE H H 1 9.351 0.005 . 1 . . . . . . . . 5981 1 1625 . 1 1 147 147 PHE HA H 1 5.42 0.006 . 1 . . . . . . . . 5981 1 1626 . 1 1 147 147 PHE HB2 H 1 3.18 0.009 . 2 . . . . . . . . 5981 1 1627 . 1 1 147 147 PHE HB3 H 1 2.7 0.006 . 2 . . . . . . . . 5981 1 1628 . 1 1 147 147 PHE HD1 H 1 7.213 0.007 . 1 . . . . . . . . 5981 1 1629 . 1 1 147 147 PHE HE1 H 1 7.205 0.01 . 1 . . . . . . . . 5981 1 1630 . 1 1 147 147 PHE N N 15 127.213 0.087 . 1 . . . . . . . . 5981 1 1631 . 1 1 148 148 PHE CA C 13 55.828 0.089 . 1 . . . . . . . . 5981 1 1632 . 1 1 148 148 PHE CB C 13 41.817 0.01 . 1 . . . . . . . . 5981 1 1633 . 1 1 148 148 PHE CD1 C 13 132.863 0.05 . 1 . . . . . . . . 5981 1 1634 . 1 1 148 148 PHE CE1 C 13 129.932 0.05 . 1 . . . . . . . . 5981 1 1635 . 1 1 148 148 PHE H H 1 9.297 0.004 . 1 . . . . . . . . 5981 1 1636 . 1 1 148 148 PHE HA H 1 4.789 0.013 . 1 . . . . . . . . 5981 1 1637 . 1 1 148 148 PHE HB2 H 1 2.824 0.016 . 2 . . . . . . . . 5981 1 1638 . 1 1 148 148 PHE HD1 H 1 7.041 0.011 . 1 . . . . . . . . 5981 1 1639 . 1 1 148 148 PHE HE1 H 1 6.288 0.003 . 1 . . . . . . . . 5981 1 1640 . 1 1 148 148 PHE HZ H 1 6.778 0.005 . 1 . . . . . . . . 5981 1 1641 . 1 1 148 148 PHE N N 15 126.312 0.097 . 1 . . . . . . . . 5981 1 1642 . 1 1 149 149 PRO C C 13 173.039 0.05 . 1 . . . . . . . . 5981 1 1643 . 1 1 149 149 PRO CA C 13 62.146 0.045 . 1 . . . . . . . . 5981 1 1644 . 1 1 149 149 PRO CD C 13 50.065 0.027 . 1 . . . . . . . . 5981 1 1645 . 1 1 149 149 PRO HA H 1 4.18 0.005 . 1 . . . . . . . . 5981 1 1646 . 1 1 149 149 PRO HD2 H 1 3.465 0.006 . 2 . . . . . . . . 5981 1 1647 . 1 1 149 149 PRO HD3 H 1 1.597 0.003 . 2 . . . . . . . . 5981 1 1648 . 1 1 150 150 GLU C C 13 176.979 0.05 . 1 . . . . . . . . 5981 1 1649 . 1 1 150 150 GLU CA C 13 56.999 0.086 . 1 . . . . . . . . 5981 1 1650 . 1 1 150 150 GLU CB C 13 30.036 0.037 . 1 . . . . . . . . 5981 1 1651 . 1 1 150 150 GLU H H 1 7.713 0.004 . 1 . . . . . . . . 5981 1 1652 . 1 1 150 150 GLU HA H 1 3.92 0.007 . 1 . . . . . . . . 5981 1 1653 . 1 1 150 150 GLU HB2 H 1 1.882 0.006 . 2 . . . . . . . . 5981 1 1654 . 1 1 150 150 GLU HB3 H 1 1.826 0.007 . 2 . . . . . . . . 5981 1 1655 . 1 1 150 150 GLU HG2 H 1 2.273 0.003 . 2 . . . . . . . . 5981 1 1656 . 1 1 150 150 GLU HG3 H 1 2.15 0.006 . 2 . . . . . . . . 5981 1 1657 . 1 1 150 150 GLU N N 15 116.371 0.08 . 1 . . . . . . . . 5981 1 1658 . 1 1 151 151 ILE C C 13 174.91 0.05 . 1 . . . . . . . . 5981 1 1659 . 1 1 151 151 ILE CA C 13 61.366 0.111 . 1 . . . . . . . . 5981 1 1660 . 1 1 151 151 ILE CB C 13 38.459 0.038 . 1 . . . . . . . . 5981 1 1661 . 1 1 151 151 ILE CD1 C 13 13.064 0.019 . 1 . . . . . . . . 5981 1 1662 . 1 1 151 151 ILE CG2 C 13 17.022 0.001 . 1 . . . . . . . . 5981 1 1663 . 1 1 151 151 ILE H H 1 8.305 0.003 . 1 . . . . . . . . 5981 1 1664 . 1 1 151 151 ILE HA H 1 3.409 0.006 . 1 . . . . . . . . 5981 1 1665 . 1 1 151 151 ILE HB H 1 1.335 0.004 . 1 . . . . . . . . 5981 1 1666 . 1 1 151 151 ILE HD11 H 1 0.242 0.005 . 1 . . . . . . . . 5981 1 1667 . 1 1 151 151 ILE HD12 H 1 0.242 0.005 . 1 . . . . . . . . 5981 1 1668 . 1 1 151 151 ILE HD13 H 1 0.242 0.005 . 1 . . . . . . . . 5981 1 1669 . 1 1 151 151 ILE HG21 H 1 -0.065 0.002 . 1 . . . . . . . . 5981 1 1670 . 1 1 151 151 ILE HG22 H 1 -0.065 0.002 . 1 . . . . . . . . 5981 1 1671 . 1 1 151 151 ILE HG23 H 1 -0.065 0.002 . 1 . . . . . . . . 5981 1 1672 . 1 1 151 151 ILE N N 15 125.823 0.117 . 1 . . . . . . . . 5981 1 1673 . 1 1 152 152 ASP C C 13 177.296 0.05 . 1 . . . . . . . . 5981 1 1674 . 1 1 152 152 ASP CA C 13 53.687 0.052 . 1 . . . . . . . . 5981 1 1675 . 1 1 152 152 ASP CB C 13 41.008 0.016 . 1 . . . . . . . . 5981 1 1676 . 1 1 152 152 ASP H H 1 8.445 0.004 . 1 . . . . . . . . 5981 1 1677 . 1 1 152 152 ASP HA H 1 4.589 0.014 . 1 . . . . . . . . 5981 1 1678 . 1 1 152 152 ASP HB3 H 1 2.727 0.003 . 2 . . . . . . . . 5981 1 1679 . 1 1 152 152 ASP N N 15 127.621 0.1 . 1 . . . . . . . . 5981 1 1680 . 1 1 153 153 LEU C C 13 178.26 0.05 . 1 . . . . . . . . 5981 1 1681 . 1 1 153 153 LEU CA C 13 56.238 0.071 . 1 . . . . . . . . 5981 1 1682 . 1 1 153 153 LEU CB C 13 40.535 0.069 . 1 . . . . . . . . 5981 1 1683 . 1 1 153 153 LEU H H 1 8.896 0.003 . 1 . . . . . . . . 5981 1 1684 . 1 1 153 153 LEU HA H 1 4.85 0.003 . 1 . . . . . . . . 5981 1 1685 . 1 1 153 153 LEU HB2 H 1 1.9 0.006 . 2 . . . . . . . . 5981 1 1686 . 1 1 153 153 LEU HB3 H 1 1.833 0.006 . 2 . . . . . . . . 5981 1 1687 . 1 1 153 153 LEU HD11 H 1 1.057 0.006 . 2 . . . . . . . . 5981 1 1688 . 1 1 153 153 LEU HD12 H 1 1.057 0.006 . 2 . . . . . . . . 5981 1 1689 . 1 1 153 153 LEU HD13 H 1 1.057 0.006 . 2 . . . . . . . . 5981 1 1690 . 1 1 153 153 LEU HD21 H 1 0.948 0.005 . 2 . . . . . . . . 5981 1 1691 . 1 1 153 153 LEU HD22 H 1 0.948 0.005 . 2 . . . . . . . . 5981 1 1692 . 1 1 153 153 LEU HD23 H 1 0.948 0.005 . 2 . . . . . . . . 5981 1 1693 . 1 1 153 153 LEU HG H 1 1.878 0.004 . 1 . . . . . . . . 5981 1 1694 . 1 1 153 153 LEU N N 15 129.647 0.129 . 1 . . . . . . . . 5981 1 1695 . 1 1 154 154 GLU C C 13 177.648 0.05 . 1 . . . . . . . . 5981 1 1696 . 1 1 154 154 GLU CA C 13 57.634 0.049 . 1 . . . . . . . . 5981 1 1697 . 1 1 154 154 GLU CB C 13 29.504 0.013 . 1 . . . . . . . . 5981 1 1698 . 1 1 154 154 GLU H H 1 8.726 0.004 . 1 . . . . . . . . 5981 1 1699 . 1 1 154 154 GLU HA H 1 4.333 0.004 . 1 . . . . . . . . 5981 1 1700 . 1 1 154 154 GLU HB2 H 1 2.144 0.027 . 2 . . . . . . . . 5981 1 1701 . 1 1 154 154 GLU HB3 H 1 2.107 0.01 . 2 . . . . . . . . 5981 1 1702 . 1 1 154 154 GLU HG2 H 1 2.4 0.01 . 2 . . . . . . . . 5981 1 1703 . 1 1 154 154 GLU HG3 H 1 2.222 0.01 . 2 . . . . . . . . 5981 1 1704 . 1 1 154 154 GLU N N 15 117.498 0.122 . 1 . . . . . . . . 5981 1 1705 . 1 1 155 155 LYS C C 13 175.296 0.05 . 1 . . . . . . . . 5981 1 1706 . 1 1 155 155 LYS CA C 13 56.946 0.053 . 1 . . . . . . . . 5981 1 1707 . 1 1 155 155 LYS CB C 13 35.01 0.078 . 1 . . . . . . . . 5981 1 1708 . 1 1 155 155 LYS H H 1 7.59 0.009 . 1 . . . . . . . . 5981 1 1709 . 1 1 155 155 LYS N N 15 118.512 0.07 . 1 . . . . . . . . 5981 1 1710 . 1 1 156 156 TYR C C 13 174.095 0.05 . 1 . . . . . . . . 5981 1 1711 . 1 1 156 156 TYR CA C 13 58.055 0.048 . 1 . . . . . . . . 5981 1 1712 . 1 1 156 156 TYR CB C 13 40.705 0.038 . 1 . . . . . . . . 5981 1 1713 . 1 1 156 156 TYR CD1 C 13 133.126 0.05 . 1 . . . . . . . . 5981 1 1714 . 1 1 156 156 TYR CE1 C 13 117.817 0.05 . 1 . . . . . . . . 5981 1 1715 . 1 1 156 156 TYR H H 1 8.413 0.005 . 1 . . . . . . . . 5981 1 1716 . 1 1 156 156 TYR HA H 1 4.564 0.01 . 1 . . . . . . . . 5981 1 1717 . 1 1 156 156 TYR HB2 H 1 2.652 0.001 . 2 . . . . . . . . 5981 1 1718 . 1 1 156 156 TYR HB3 H 1 2.581 0.005 . 2 . . . . . . . . 5981 1 1719 . 1 1 156 156 TYR HD1 H 1 7.01 0.007 . 1 . . . . . . . . 5981 1 1720 . 1 1 156 156 TYR HE1 H 1 6.725 0.003 . 1 . . . . . . . . 5981 1 1721 . 1 1 156 156 TYR N N 15 118.13 0.127 . 1 . . . . . . . . 5981 1 1722 . 1 1 157 157 LYS CA C 13 54.025 0.039 . 1 . . . . . . . . 5981 1 1723 . 1 1 157 157 LYS CB C 13 34.743 0.05 . 1 . . . . . . . . 5981 1 1724 . 1 1 157 157 LYS H H 1 8.565 0.008 . 1 . . . . . . . . 5981 1 1725 . 1 1 157 157 LYS HA H 1 4.721 0.002 . 1 . . . . . . . . 5981 1 1726 . 1 1 157 157 LYS HB2 H 1 1.89 0.002 . 2 . . . . . . . . 5981 1 1727 . 1 1 157 157 LYS N N 15 119.646 0.115 . 1 . . . . . . . . 5981 1 1728 . 1 1 158 158 LEU C C 13 176.766 0.05 . 1 . . . . . . . . 5981 1 1729 . 1 1 158 158 LEU CA C 13 54.64 0.034 . 1 . . . . . . . . 5981 1 1730 . 1 1 158 158 LEU CB C 13 42.412 0.086 . 1 . . . . . . . . 5981 1 1731 . 1 1 158 158 LEU CD1 C 13 26.225 0.05 . 2 . . . . . . . . 5981 1 1732 . 1 1 158 158 LEU CD2 C 13 22.185 0.013 . 2 . . . . . . . . 5981 1 1733 . 1 1 158 158 LEU CG C 13 26.634 0.05 . 1 . . . . . . . . 5981 1 1734 . 1 1 158 158 LEU H H 1 8.704 0.002 . 1 . . . . . . . . 5981 1 1735 . 1 1 158 158 LEU HA H 1 3.899 0.008 . 1 . . . . . . . . 5981 1 1736 . 1 1 158 158 LEU HB2 H 1 1.644 0.009 . 2 . . . . . . . . 5981 1 1737 . 1 1 158 158 LEU HB3 H 1 1.206 0.01 . 2 . . . . . . . . 5981 1 1738 . 1 1 158 158 LEU HD11 H 1 0.753 0.01 . 2 . . . . . . . . 5981 1 1739 . 1 1 158 158 LEU HD12 H 1 0.753 0.01 . 2 . . . . . . . . 5981 1 1740 . 1 1 158 158 LEU HD13 H 1 0.753 0.01 . 2 . . . . . . . . 5981 1 1741 . 1 1 158 158 LEU HD21 H 1 0.246 0.005 . 2 . . . . . . . . 5981 1 1742 . 1 1 158 158 LEU HD22 H 1 0.246 0.005 . 2 . . . . . . . . 5981 1 1743 . 1 1 158 158 LEU HD23 H 1 0.246 0.005 . 2 . . . . . . . . 5981 1 1744 . 1 1 158 158 LEU HG H 1 1.084 0.007 . 1 . . . . . . . . 5981 1 1745 . 1 1 158 158 LEU N N 15 126.685 0.076 . 1 . . . . . . . . 5981 1 1746 . 1 1 159 159 LEU CA C 13 52.034 0.05 . 1 . . . . . . . . 5981 1 1747 . 1 1 159 159 LEU CB C 13 40.926 0.015 . 1 . . . . . . . . 5981 1 1748 . 1 1 159 159 LEU H H 1 9.161 0.005 . 1 . . . . . . . . 5981 1 1749 . 1 1 159 159 LEU HA H 1 4.747 0.002 . 1 . . . . . . . . 5981 1 1750 . 1 1 159 159 LEU HB2 H 1 1.488 0.01 . 2 . . . . . . . . 5981 1 1751 . 1 1 159 159 LEU HB3 H 1 1.763 0.007 . 2 . . . . . . . . 5981 1 1752 . 1 1 159 159 LEU HD11 H 1 0.981 0.01 . 2 . . . . . . . . 5981 1 1753 . 1 1 159 159 LEU HD12 H 1 0.981 0.01 . 2 . . . . . . . . 5981 1 1754 . 1 1 159 159 LEU HD13 H 1 0.981 0.01 . 2 . . . . . . . . 5981 1 1755 . 1 1 159 159 LEU HD21 H 1 0.946 0.01 . 2 . . . . . . . . 5981 1 1756 . 1 1 159 159 LEU HD22 H 1 0.946 0.01 . 2 . . . . . . . . 5981 1 1757 . 1 1 159 159 LEU HD23 H 1 0.946 0.01 . 2 . . . . . . . . 5981 1 1758 . 1 1 159 159 LEU HG H 1 1.651 0.01 . 1 . . . . . . . . 5981 1 1759 . 1 1 159 159 LEU N N 15 131.554 0.136 . 1 . . . . . . . . 5981 1 1760 . 1 1 160 160 PRO C C 13 176.441 0.05 . 1 . . . . . . . . 5981 1 1761 . 1 1 160 160 PRO CA C 13 63.906 0.036 . 1 . . . . . . . . 5981 1 1762 . 1 1 160 160 PRO CB C 13 32.087 0.05 . 1 . . . . . . . . 5981 1 1763 . 1 1 160 160 PRO CD C 13 50.508 0.016 . 1 . . . . . . . . 5981 1 1764 . 1 1 160 160 PRO HA H 1 4.315 0.01 . 1 . . . . . . . . 5981 1 1765 . 1 1 160 160 PRO HD2 H 1 3.918 0.01 . 2 . . . . . . . . 5981 1 1766 . 1 1 160 160 PRO HD3 H 1 3.882 0.01 . 2 . . . . . . . . 5981 1 1767 . 1 1 161 161 GLU C C 13 174.213 0.05 . 1 . . . . . . . . 5981 1 1768 . 1 1 161 161 GLU CA C 13 54.727 0.023 . 1 . . . . . . . . 5981 1 1769 . 1 1 161 161 GLU CB C 13 31.003 0.078 . 1 . . . . . . . . 5981 1 1770 . 1 1 161 161 GLU H H 1 7.73 0.003 . 1 . . . . . . . . 5981 1 1771 . 1 1 161 161 GLU HA H 1 4.419 0.007 . 1 . . . . . . . . 5981 1 1772 . 1 1 161 161 GLU HB3 H 1 1.912 0.01 . 2 . . . . . . . . 5981 1 1773 . 1 1 161 161 GLU N N 15 113.66 0.066 . 1 . . . . . . . . 5981 1 1774 . 1 1 162 162 TYR CA C 13 57.113 0.05 . 1 . . . . . . . . 5981 1 1775 . 1 1 162 162 TYR CB C 13 41.916 0.138 . 1 . . . . . . . . 5981 1 1776 . 1 1 162 162 TYR CD1 C 13 134.232 0.119 . 1 . . . . . . . . 5981 1 1777 . 1 1 162 162 TYR CE1 C 13 117.725 0.05 . 1 . . . . . . . . 5981 1 1778 . 1 1 162 162 TYR H H 1 8.804 0.003 . 1 . . . . . . . . 5981 1 1779 . 1 1 162 162 TYR HA H 1 4.645 0.015 . 1 . . . . . . . . 5981 1 1780 . 1 1 162 162 TYR HB2 H 1 2.773 0.007 . 2 . . . . . . . . 5981 1 1781 . 1 1 162 162 TYR HB3 H 1 2.779 0.007 . 2 . . . . . . . . 5981 1 1782 . 1 1 162 162 TYR HD1 H 1 7.267 0.003 . 1 . . . . . . . . 5981 1 1783 . 1 1 162 162 TYR HE1 H 1 6.909 0.002 . 1 . . . . . . . . 5981 1 1784 . 1 1 162 162 TYR N N 15 124.924 0.133 . 1 . . . . . . . . 5981 1 1785 . 1 1 163 163 PRO C C 13 177.171 0.05 . 1 . . . . . . . . 5981 1 1786 . 1 1 163 163 PRO CA C 13 64.003 0.051 . 1 . . . . . . . . 5981 1 1787 . 1 1 163 163 PRO CB C 13 31.587 0.014 . 1 . . . . . . . . 5981 1 1788 . 1 1 163 163 PRO CD C 13 50.632 0.02 . 1 . . . . . . . . 5981 1 1789 . 1 1 163 163 PRO HA H 1 4.188 0.005 . 1 . . . . . . . . 5981 1 1790 . 1 1 163 163 PRO HB2 H 1 2.108 0.004 . 2 . . . . . . . . 5981 1 1791 . 1 1 163 163 PRO HB3 H 1 1.701 0.014 . 2 . . . . . . . . 5981 1 1792 . 1 1 163 163 PRO HD2 H 1 3.337 0.006 . 2 . . . . . . . . 5981 1 1793 . 1 1 163 163 PRO HD3 H 1 1.928 0.01 . 2 . . . . . . . . 5981 1 1794 . 1 1 164 164 GLY C C 13 173.791 0.05 . 1 . . . . . . . . 5981 1 1795 . 1 1 164 164 GLY CA C 13 45.334 0.062 . 1 . . . . . . . . 5981 1 1796 . 1 1 164 164 GLY H H 1 8.736 0.006 . 1 . . . . . . . . 5981 1 1797 . 1 1 164 164 GLY HA2 H 1 4.189 0.006 . 2 . . . . . . . . 5981 1 1798 . 1 1 164 164 GLY HA3 H 1 3.679 0.009 . 2 . . . . . . . . 5981 1 1799 . 1 1 164 164 GLY N N 15 110.774 0.023 . 1 . . . . . . . . 5981 1 1800 . 1 1 165 165 VAL C C 13 176.452 0.05 . 1 . . . . . . . . 5981 1 1801 . 1 1 165 165 VAL CA C 13 61.679 0.026 . 1 . . . . . . . . 5981 1 1802 . 1 1 165 165 VAL CB C 13 33.563 0.042 . 1 . . . . . . . . 5981 1 1803 . 1 1 165 165 VAL CG1 C 13 22.618 0.062 . 2 . . . . . . . . 5981 1 1804 . 1 1 165 165 VAL CG2 C 13 21.944 0.053 . 2 . . . . . . . . 5981 1 1805 . 1 1 165 165 VAL H H 1 7.997 0.012 . 1 . . . . . . . . 5981 1 1806 . 1 1 165 165 VAL HA H 1 4.419 0.005 . 1 . . . . . . . . 5981 1 1807 . 1 1 165 165 VAL HB H 1 2.31 0.003 . 1 . . . . . . . . 5981 1 1808 . 1 1 165 165 VAL HG11 H 1 1.301 0.008 . 2 . . . . . . . . 5981 1 1809 . 1 1 165 165 VAL HG12 H 1 1.301 0.008 . 2 . . . . . . . . 5981 1 1810 . 1 1 165 165 VAL HG13 H 1 1.301 0.008 . 2 . . . . . . . . 5981 1 1811 . 1 1 165 165 VAL HG21 H 1 1 0.004 . 2 . . . . . . . . 5981 1 1812 . 1 1 165 165 VAL HG22 H 1 1 0.004 . 2 . . . . . . . . 5981 1 1813 . 1 1 165 165 VAL HG23 H 1 1 0.004 . 2 . . . . . . . . 5981 1 1814 . 1 1 165 165 VAL N N 15 122.384 0.121 . 1 . . . . . . . . 5981 1 1815 . 1 1 166 166 LEU C C 13 178.25 0.05 . 1 . . . . . . . . 5981 1 1816 . 1 1 166 166 LEU CA C 13 55.653 0.077 . 1 . . . . . . . . 5981 1 1817 . 1 1 166 166 LEU CB C 13 42.598 0.048 . 1 . . . . . . . . 5981 1 1818 . 1 1 166 166 LEU CD1 C 13 22.946 0.05 . 2 . . . . . . . . 5981 1 1819 . 1 1 166 166 LEU CD2 C 13 22.923 0.05 . 2 . . . . . . . . 5981 1 1820 . 1 1 166 166 LEU CG C 13 27.303 0.05 . 1 . . . . . . . . 5981 1 1821 . 1 1 166 166 LEU H H 1 8.902 0.006 . 1 . . . . . . . . 5981 1 1822 . 1 1 166 166 LEU HA H 1 4.488 0.007 . 1 . . . . . . . . 5981 1 1823 . 1 1 166 166 LEU HB2 H 1 1.9 0.002 . 2 . . . . . . . . 5981 1 1824 . 1 1 166 166 LEU HB3 H 1 1.748 0.005 . 2 . . . . . . . . 5981 1 1825 . 1 1 166 166 LEU HD11 H 1 1.042 0.004 . 2 . . . . . . . . 5981 1 1826 . 1 1 166 166 LEU HD12 H 1 1.042 0.004 . 2 . . . . . . . . 5981 1 1827 . 1 1 166 166 LEU HD13 H 1 1.042 0.004 . 2 . . . . . . . . 5981 1 1828 . 1 1 166 166 LEU HD21 H 1 0.965 0.003 . 2 . . . . . . . . 5981 1 1829 . 1 1 166 166 LEU HD22 H 1 0.965 0.003 . 2 . . . . . . . . 5981 1 1830 . 1 1 166 166 LEU HD23 H 1 0.965 0.003 . 2 . . . . . . . . 5981 1 1831 . 1 1 166 166 LEU HG H 1 1.791 0.004 . 1 . . . . . . . . 5981 1 1832 . 1 1 166 166 LEU N N 15 130.473 0.131 . 1 . . . . . . . . 5981 1 1833 . 1 1 167 167 SER C C 13 174.905 0.05 . 1 . . . . . . . . 5981 1 1834 . 1 1 167 167 SER CA C 13 59.154 0.05 . 1 . . . . . . . . 5981 1 1835 . 1 1 167 167 SER CB C 13 64.614 0.084 . 1 . . . . . . . . 5981 1 1836 . 1 1 167 167 SER H H 1 8.835 0.004 . 1 . . . . . . . . 5981 1 1837 . 1 1 167 167 SER HA H 1 4.732 0.01 . 1 . . . . . . . . 5981 1 1838 . 1 1 167 167 SER N N 15 117.026 0.087 . 1 . . . . . . . . 5981 1 1839 . 1 1 168 168 ASP C C 13 176.82 0.05 . 1 . . . . . . . . 5981 1 1840 . 1 1 168 168 ASP CA C 13 53.465 0.066 . 1 . . . . . . . . 5981 1 1841 . 1 1 168 168 ASP CB C 13 41.528 0.071 . 1 . . . . . . . . 5981 1 1842 . 1 1 168 168 ASP H H 1 7.951 0.005 . 1 . . . . . . . . 5981 1 1843 . 1 1 168 168 ASP HA H 1 4.622 0.002 . 1 . . . . . . . . 5981 1 1844 . 1 1 168 168 ASP HB2 H 1 2.413 0.005 . 2 . . . . . . . . 5981 1 1845 . 1 1 168 168 ASP HB3 H 1 2.389 0.002 . 2 . . . . . . . . 5981 1 1846 . 1 1 168 168 ASP N N 15 120.134 0.053 . 1 . . . . . . . . 5981 1 1847 . 1 1 169 169 VAL C C 13 175.382 0.05 . 1 . . . . . . . . 5981 1 1848 . 1 1 169 169 VAL CA C 13 64.987 0.217 . 1 . . . . . . . . 5981 1 1849 . 1 1 169 169 VAL CB C 13 31.891 0.054 . 1 . . . . . . . . 5981 1 1850 . 1 1 169 169 VAL H H 1 8.747 0.005 . 1 . . . . . . . . 5981 1 1851 . 1 1 169 169 VAL HA H 1 3.627 0.011 . 1 . . . . . . . . 5981 1 1852 . 1 1 169 169 VAL HB H 1 1.83 0.005 . 1 . . . . . . . . 5981 1 1853 . 1 1 169 169 VAL HG11 H 1 0.964 0.005 . 2 . . . . . . . . 5981 1 1854 . 1 1 169 169 VAL HG12 H 1 0.964 0.005 . 2 . . . . . . . . 5981 1 1855 . 1 1 169 169 VAL HG13 H 1 0.964 0.005 . 2 . . . . . . . . 5981 1 1856 . 1 1 169 169 VAL HG21 H 1 0.842 0.005 . 2 . . . . . . . . 5981 1 1857 . 1 1 169 169 VAL HG22 H 1 0.842 0.005 . 2 . . . . . . . . 5981 1 1858 . 1 1 169 169 VAL HG23 H 1 0.842 0.005 . 2 . . . . . . . . 5981 1 1859 . 1 1 169 169 VAL N N 15 124.692 0.039 . 1 . . . . . . . . 5981 1 1860 . 1 1 170 170 GLN C C 13 173.728 0.05 . 1 . . . . . . . . 5981 1 1861 . 1 1 170 170 GLN CA C 13 52.431 0.054 . 1 . . . . . . . . 5981 1 1862 . 1 1 170 170 GLN CB C 13 30.612 0.07 . 1 . . . . . . . . 5981 1 1863 . 1 1 170 170 GLN H H 1 9.005 0.005 . 1 . . . . . . . . 5981 1 1864 . 1 1 170 170 GLN HA H 1 4.106 0.008 . 1 . . . . . . . . 5981 1 1865 . 1 1 170 170 GLN HB2 H 1 1.356 0.005 . 2 . . . . . . . . 5981 1 1866 . 1 1 170 170 GLN HB3 H 1 0.033 0.003 . 2 . . . . . . . . 5981 1 1867 . 1 1 170 170 GLN HE21 H 1 6.99 0.004 . 2 . . . . . . . . 5981 1 1868 . 1 1 170 170 GLN HE22 H 1 6.856 0.01 . 2 . . . . . . . . 5981 1 1869 . 1 1 170 170 GLN N N 15 128.349 0.147 . 1 . . . . . . . . 5981 1 1870 . 1 1 170 170 GLN NE2 N 15 116.812 0.003 . 1 . . . . . . . . 5981 1 1871 . 1 1 171 171 GLU C C 13 175.715 0.05 . 1 . . . . . . . . 5981 1 1872 . 1 1 171 171 GLU CA C 13 55.445 0.036 . 1 . . . . . . . . 5981 1 1873 . 1 1 171 171 GLU CB C 13 33.108 0.116 . 1 . . . . . . . . 5981 1 1874 . 1 1 171 171 GLU H H 1 8.024 0.005 . 1 . . . . . . . . 5981 1 1875 . 1 1 171 171 GLU HA H 1 5.151 0.011 . 1 . . . . . . . . 5981 1 1876 . 1 1 171 171 GLU HB2 H 1 1.696 0.01 . 2 . . . . . . . . 5981 1 1877 . 1 1 171 171 GLU HB3 H 1 1.706 0.003 . 2 . . . . . . . . 5981 1 1878 . 1 1 171 171 GLU N N 15 117.652 0.066 . 1 . . . . . . . . 5981 1 1879 . 1 1 172 172 GLU C C 13 174.591 0.05 . 1 . . . . . . . . 5981 1 1880 . 1 1 172 172 GLU CA C 13 56.43 0.04 . 1 . . . . . . . . 5981 1 1881 . 1 1 172 172 GLU CB C 13 34.513 0.053 . 1 . . . . . . . . 5981 1 1882 . 1 1 172 172 GLU H H 1 8.807 0.003 . 1 . . . . . . . . 5981 1 1883 . 1 1 172 172 GLU HA H 1 4.499 0.007 . 1 . . . . . . . . 5981 1 1884 . 1 1 172 172 GLU HB2 H 1 2.164 0.005 . 2 . . . . . . . . 5981 1 1885 . 1 1 172 172 GLU HB3 H 1 2.157 0.001 . 2 . . . . . . . . 5981 1 1886 . 1 1 172 172 GLU N N 15 126.213 0.148 . 1 . . . . . . . . 5981 1 1887 . 1 1 173 173 LYS C C 13 176.128 0.05 . 1 . . . . . . . . 5981 1 1888 . 1 1 173 173 LYS CA C 13 56.908 0.085 . 1 . . . . . . . . 5981 1 1889 . 1 1 173 173 LYS CB C 13 29.855 0.046 . 1 . . . . . . . . 5981 1 1890 . 1 1 173 173 LYS H H 1 9.347 0.003 . 1 . . . . . . . . 5981 1 1891 . 1 1 173 173 LYS N N 15 120.705 0.092 . 1 . . . . . . . . 5981 1 1892 . 1 1 174 174 GLY C C 13 173.889 0.05 . 1 . . . . . . . . 5981 1 1893 . 1 1 174 174 GLY CA C 13 45.404 0.045 . 1 . . . . . . . . 5981 1 1894 . 1 1 174 174 GLY H H 1 8.787 0.004 . 1 . . . . . . . . 5981 1 1895 . 1 1 174 174 GLY HA2 H 1 4.078 0.008 . 2 . . . . . . . . 5981 1 1896 . 1 1 174 174 GLY HA3 H 1 3.645 0.007 . 2 . . . . . . . . 5981 1 1897 . 1 1 174 174 GLY N N 15 104.095 0.016 . 1 . . . . . . . . 5981 1 1898 . 1 1 175 175 ILE C C 13 174.402 0.05 . 1 . . . . . . . . 5981 1 1899 . 1 1 175 175 ILE CA C 13 60.903 0.046 . 1 . . . . . . . . 5981 1 1900 . 1 1 175 175 ILE CB C 13 38.981 0.105 . 1 . . . . . . . . 5981 1 1901 . 1 1 175 175 ILE CD1 C 13 14.32 0.017 . 1 . . . . . . . . 5981 1 1902 . 1 1 175 175 ILE CG1 C 13 27.722 0.008 . 1 . . . . . . . . 5981 1 1903 . 1 1 175 175 ILE CG2 C 13 18.481 0.04 . 1 . . . . . . . . 5981 1 1904 . 1 1 175 175 ILE H H 1 8.347 0.003 . 1 . . . . . . . . 5981 1 1905 . 1 1 175 175 ILE HA H 1 4.087 0.005 . 1 . . . . . . . . 5981 1 1906 . 1 1 175 175 ILE HB H 1 2.145 0.006 . 1 . . . . . . . . 5981 1 1907 . 1 1 175 175 ILE HD11 H 1 1 0.003 . 1 . . . . . . . . 5981 1 1908 . 1 1 175 175 ILE HD12 H 1 1 0.003 . 1 . . . . . . . . 5981 1 1909 . 1 1 175 175 ILE HD13 H 1 1 0.003 . 1 . . . . . . . . 5981 1 1910 . 1 1 175 175 ILE HG12 H 1 1.67 0.004 . 2 . . . . . . . . 5981 1 1911 . 1 1 175 175 ILE HG13 H 1 1.068 0.006 . 2 . . . . . . . . 5981 1 1912 . 1 1 175 175 ILE HG21 H 1 0.796 0.042 . 1 . . . . . . . . 5981 1 1913 . 1 1 175 175 ILE HG22 H 1 0.796 0.042 . 1 . . . . . . . . 5981 1 1914 . 1 1 175 175 ILE HG23 H 1 0.796 0.042 . 1 . . . . . . . . 5981 1 1915 . 1 1 175 175 ILE N N 15 125.066 0.089 . 1 . . . . . . . . 5981 1 1916 . 1 1 176 176 LYS C C 13 175.951 0.05 . 1 . . . . . . . . 5981 1 1917 . 1 1 176 176 LYS CA C 13 54.766 0.066 . 1 . . . . . . . . 5981 1 1918 . 1 1 176 176 LYS CB C 13 34.746 0.037 . 1 . . . . . . . . 5981 1 1919 . 1 1 176 176 LYS H H 1 8.354 0.004 . 1 . . . . . . . . 5981 1 1920 . 1 1 176 176 LYS HA H 1 5.315 0.003 . 1 . . . . . . . . 5981 1 1921 . 1 1 176 176 LYS HB2 H 1 1.644 0.002 . 2 . . . . . . . . 5981 1 1922 . 1 1 176 176 LYS N N 15 126.58 0.069 . 1 . . . . . . . . 5981 1 1923 . 1 1 177 177 TYR C C 13 171.858 0.05 . 1 . . . . . . . . 5981 1 1924 . 1 1 177 177 TYR CA C 13 55.524 0.061 . 1 . . . . . . . . 5981 1 1925 . 1 1 177 177 TYR CB C 13 41.442 0.208 . 1 . . . . . . . . 5981 1 1926 . 1 1 177 177 TYR CD1 C 13 133.599 0.05 . 1 . . . . . . . . 5981 1 1927 . 1 1 177 177 TYR CE1 C 13 117.731 0.05 . 1 . . . . . . . . 5981 1 1928 . 1 1 177 177 TYR H H 1 8.539 0.002 . 1 . . . . . . . . 5981 1 1929 . 1 1 177 177 TYR HA H 1 5.371 0.007 . 1 . . . . . . . . 5981 1 1930 . 1 1 177 177 TYR HB2 H 1 2.689 0.005 . 2 . . . . . . . . 5981 1 1931 . 1 1 177 177 TYR HB3 H 1 2.167 0.01 . 2 . . . . . . . . 5981 1 1932 . 1 1 177 177 TYR HD1 H 1 6.158 0.005 . 1 . . . . . . . . 5981 1 1933 . 1 1 177 177 TYR HE1 H 1 6.453 0.008 . 1 . . . . . . . . 5981 1 1934 . 1 1 177 177 TYR N N 15 116.236 0.113 . 1 . . . . . . . . 5981 1 1935 . 1 1 178 178 LYS C C 13 173.219 0.05 . 1 . . . . . . . . 5981 1 1936 . 1 1 178 178 LYS CA C 13 53.883 0.05 . 1 . . . . . . . . 5981 1 1937 . 1 1 178 178 LYS CB C 13 36.5 0.098 . 1 . . . . . . . . 5981 1 1938 . 1 1 178 178 LYS H H 1 8.273 0.005 . 1 . . . . . . . . 5981 1 1939 . 1 1 178 178 LYS HA H 1 4.309 0.004 . 1 . . . . . . . . 5981 1 1940 . 1 1 178 178 LYS HB2 H 1 1.762 0.007 . 2 . . . . . . . . 5981 1 1941 . 1 1 178 178 LYS HB3 H 1 1.585 0.003 . 2 . . . . . . . . 5981 1 1942 . 1 1 178 178 LYS N N 15 116.372 0.054 . 1 . . . . . . . . 5981 1 1943 . 1 1 179 179 PHE C C 13 175.759 0.05 . 1 . . . . . . . . 5981 1 1944 . 1 1 179 179 PHE CA C 13 56.811 0.042 . 1 . . . . . . . . 5981 1 1945 . 1 1 179 179 PHE CB C 13 40.127 0.049 . 1 . . . . . . . . 5981 1 1946 . 1 1 179 179 PHE CD1 C 13 132.361 0.05 . 1 . . . . . . . . 5981 1 1947 . 1 1 179 179 PHE CE1 C 13 130.687 0.05 . 1 . . . . . . . . 5981 1 1948 . 1 1 179 179 PHE CZ C 13 127.971 0.05 . 1 . . . . . . . . 5981 1 1949 . 1 1 179 179 PHE H H 1 9.248 0.003 . 1 . . . . . . . . 5981 1 1950 . 1 1 179 179 PHE HA H 1 5.173 0.007 . 1 . . . . . . . . 5981 1 1951 . 1 1 179 179 PHE HB2 H 1 3.18 0.007 . 2 . . . . . . . . 5981 1 1952 . 1 1 179 179 PHE HB3 H 1 2.893 0.004 . 2 . . . . . . . . 5981 1 1953 . 1 1 179 179 PHE HD1 H 1 7.251 0.009 . 1 . . . . . . . . 5981 1 1954 . 1 1 179 179 PHE HE1 H 1 6.928 0.006 . 1 . . . . . . . . 5981 1 1955 . 1 1 179 179 PHE HZ H 1 7.056 0.003 . 1 . . . . . . . . 5981 1 1956 . 1 1 179 179 PHE N N 15 123.242 0.092 . 1 . . . . . . . . 5981 1 1957 . 1 1 180 180 GLU C C 13 175.813 0.05 . 1 . . . . . . . . 5981 1 1958 . 1 1 180 180 GLU CA C 13 54.56 0.075 . 1 . . . . . . . . 5981 1 1959 . 1 1 180 180 GLU CB C 13 35.451 0.127 . 1 . . . . . . . . 5981 1 1960 . 1 1 180 180 GLU H H 1 9.361 0.007 . 1 . . . . . . . . 5981 1 1961 . 1 1 180 180 GLU HA H 1 4.64 0.01 . 1 . . . . . . . . 5981 1 1962 . 1 1 180 180 GLU N N 15 122.73 0.082 . 1 . . . . . . . . 5981 1 1963 . 1 1 181 181 VAL C C 13 173.233 0.05 . 1 . . . . . . . . 5981 1 1964 . 1 1 181 181 VAL CA C 13 61.316 0.054 . 1 . . . . . . . . 5981 1 1965 . 1 1 181 181 VAL CB C 13 34.016 0.065 . 1 . . . . . . . . 5981 1 1966 . 1 1 181 181 VAL CG1 C 13 20.137 0.02 . 2 . . . . . . . . 5981 1 1967 . 1 1 181 181 VAL CG2 C 13 21.377 0.005 . 2 . . . . . . . . 5981 1 1968 . 1 1 181 181 VAL H H 1 8.618 0.005 . 1 . . . . . . . . 5981 1 1969 . 1 1 181 181 VAL HA H 1 4.758 0.006 . 1 . . . . . . . . 5981 1 1970 . 1 1 181 181 VAL HB H 1 1.484 0.007 . 1 . . . . . . . . 5981 1 1971 . 1 1 181 181 VAL HG11 H 1 -0.375 0.007 . 2 . . . . . . . . 5981 1 1972 . 1 1 181 181 VAL HG12 H 1 -0.375 0.007 . 2 . . . . . . . . 5981 1 1973 . 1 1 181 181 VAL HG13 H 1 -0.375 0.007 . 2 . . . . . . . . 5981 1 1974 . 1 1 181 181 VAL HG21 H 1 0.488 0.004 . 2 . . . . . . . . 5981 1 1975 . 1 1 181 181 VAL HG22 H 1 0.488 0.004 . 2 . . . . . . . . 5981 1 1976 . 1 1 181 181 VAL HG23 H 1 0.488 0.004 . 2 . . . . . . . . 5981 1 1977 . 1 1 181 181 VAL N N 15 123.407 0.118 . 1 . . . . . . . . 5981 1 1978 . 1 1 182 182 TYR C C 13 176.056 0.05 . 1 . . . . . . . . 5981 1 1979 . 1 1 182 182 TYR CA C 13 55.493 0.113 . 1 . . . . . . . . 5981 1 1980 . 1 1 182 182 TYR CB C 13 43.02 0.051 . 1 . . . . . . . . 5981 1 1981 . 1 1 182 182 TYR CD1 C 13 132.449 0.05 . 1 . . . . . . . . 5981 1 1982 . 1 1 182 182 TYR CE1 C 13 119.3 0.05 . 1 . . . . . . . . 5981 1 1983 . 1 1 182 182 TYR H H 1 9.242 0.004 . 1 . . . . . . . . 5981 1 1984 . 1 1 182 182 TYR HA H 1 5.57 0.01 . 1 . . . . . . . . 5981 1 1985 . 1 1 182 182 TYR HB2 H 1 2.8 0.006 . 2 . . . . . . . . 5981 1 1986 . 1 1 182 182 TYR HB3 H 1 2.703 0.005 . 2 . . . . . . . . 5981 1 1987 . 1 1 182 182 TYR HD1 H 1 6.754 0.007 . 1 . . . . . . . . 5981 1 1988 . 1 1 182 182 TYR HE1 H 1 6.729 0.003 . 1 . . . . . . . . 5981 1 1989 . 1 1 182 182 TYR N N 15 123.197 0.125 . 1 . . . . . . . . 5981 1 1990 . 1 1 183 183 GLU C C 13 174.806 0.05 . 1 . . . . . . . . 5981 1 1991 . 1 1 183 183 GLU CA C 13 55.201 0.062 . 1 . . . . . . . . 5981 1 1992 . 1 1 183 183 GLU CB C 13 34.988 0.05 . 1 . . . . . . . . 5981 1 1993 . 1 1 183 183 GLU H H 1 9.319 0.003 . 1 . . . . . . . . 5981 1 1994 . 1 1 183 183 GLU HA H 1 5.359 0.01 . 1 . . . . . . . . 5981 1 1995 . 1 1 183 183 GLU N N 15 120.38 0.06 . 1 . . . . . . . . 5981 1 1996 . 1 1 184 184 LYS C C 13 175.085 0.05 . 1 . . . . . . . . 5981 1 1997 . 1 1 184 184 LYS CA C 13 55.434 0.095 . 1 . . . . . . . . 5981 1 1998 . 1 1 184 184 LYS CB C 13 35.721 0.16 . 1 . . . . . . . . 5981 1 1999 . 1 1 184 184 LYS H H 1 8.872 0.006 . 1 . . . . . . . . 5981 1 2000 . 1 1 184 184 LYS HA H 1 4.611 0.004 . 1 . . . . . . . . 5981 1 2001 . 1 1 184 184 LYS N N 15 127.138 0.122 . 1 . . . . . . . . 5981 1 2002 . 1 1 185 185 ASN C C 13 173.503 0.05 . 1 . . . . . . . . 5981 1 2003 . 1 1 185 185 ASN CA C 13 53.682 0.064 . 1 . . . . . . . . 5981 1 2004 . 1 1 185 185 ASN CB C 13 39.958 0.098 . 1 . . . . . . . . 5981 1 2005 . 1 1 185 185 ASN CG C 13 176.632 0.009 . 1 . . . . . . . . 5981 1 2006 . 1 1 185 185 ASN H H 1 8.838 0.005 . 1 . . . . . . . . 5981 1 2007 . 1 1 185 185 ASN HA H 1 4.713 0.007 . 1 . . . . . . . . 5981 1 2008 . 1 1 185 185 ASN HB2 H 1 2.773 0.012 . 2 . . . . . . . . 5981 1 2009 . 1 1 185 185 ASN HB3 H 1 2.52 0.014 . 2 . . . . . . . . 5981 1 2010 . 1 1 185 185 ASN HD21 H 1 7.38 0.003 . 2 . . . . . . . . 5981 1 2011 . 1 1 185 185 ASN HD22 H 1 6.82 0.003 . 2 . . . . . . . . 5981 1 2012 . 1 1 185 185 ASN N N 15 123.09 0.118 . 1 . . . . . . . . 5981 1 2013 . 1 1 185 185 ASN ND2 N 15 112.248 0.077 . 1 . . . . . . . . 5981 1 2014 . 1 1 186 186 ASP CA C 13 55.365 0.024 . 1 . . . . . . . . 5981 1 2015 . 1 1 186 186 ASP CB C 13 42.712 0.05 . 1 . . . . . . . . 5981 1 2016 . 1 1 186 186 ASP H H 1 7.844 0.009 . 1 . . . . . . . . 5981 1 2017 . 1 1 186 186 ASP HA H 1 4.354 0.001 . 1 . . . . . . . . 5981 1 2018 . 1 1 186 186 ASP HB2 H 1 2.612 0.004 . 1 . . . . . . . . 5981 1 2019 . 1 1 186 186 ASP HB3 H 1 2.612 0.002 . 1 . . . . . . . . 5981 1 2020 . 1 1 186 186 ASP N N 15 126.62 0.097 . 1 . . . . . . . . 5981 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5981 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $unl-DHFR-TMP-NADPH . 5981 2 . . 2 $13C-15N-DHFR-TMP-NADPH . 5981 2 . . 3 $15N-DHFR-TMP-NADPH . 5981 2 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 . 3 2 1 1 NAP 1HN4 H 1 11.893 0.007 . 2 . . . . . . . . 5981 2 2 . 3 2 1 1 NAP 2HN4 H 1 6.904 0.006 . 2 . . . . . . . . 5981 2 3 . 3 2 1 1 NAP 1HN7 H 1 9.203 0.000 . 2 . . . . . . . . 5981 2 4 . 3 2 1 1 NAP H1 H 1 6.286 0.007 . 1 . . . . . . . . 5981 2 5 . 3 2 1 1 NAP 1H9 H 1 2.542 0.012 . 2 . . . . . . . . 5981 2 6 . 3 2 1 1 NAP 2H9 H 1 3.356 0.005 . 2 . . . . . . . . 5981 2 7 . 3 2 1 1 NAP H11 H 1 5.775 0.008 . 1 . . . . . . . . 5981 2 8 . 3 2 1 1 NAP 1H14 H 1 3.546 0.012 . 1 . . . . . . . . 5981 2 9 . 3 2 1 1 NAP 2H14 H 1 3.546 0.012 . 1 . . . . . . . . 5981 2 10 . 3 2 1 1 NAP 3H14 H 1 3.546 0.012 . 1 . . . . . . . . 5981 2 11 . 3 2 1 1 NAP 1H17 H 1 3.515 0.001 . 1 . . . . . . . . 5981 2 12 . 3 2 1 1 NAP 2H17 H 1 3.515 0.001 . 1 . . . . . . . . 5981 2 13 . 3 2 1 1 NAP 3H17 H 1 3.515 0.001 . 1 . . . . . . . . 5981 2 14 . 3 2 1 1 NAP 1H20 H 1 3.558 0.007 . 1 . . . . . . . . 5981 2 15 . 3 2 1 1 NAP 2H20 H 1 3.558 0.007 . 1 . . . . . . . . 5981 2 16 . 3 2 1 1 NAP 3H20 H 1 3.558 0.007 . 1 . . . . . . . . 5981 2 17 . 3 2 1 1 NAP H21 H 1 5.767 0.000 . 1 . . . . . . . . 5981 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5981 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $unl-DHFR-TMP-NADPH . 5981 3 . . 2 $13C-15N-DHFR-TMP-NADPH . 5981 3 . . 3 $15N-DHFR-TMP-NADPH . 5981 3 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 . 2 3 1 1 TOP AH1* H 1 7.15 0.014 . 1 . . . . . . . . 5981 3 2 . 2 3 1 1 TOP AH2 H 1 7.99 0.003 . 1 . . . . . . . . 5981 3 3 . 2 3 1 1 TOP AH2* H 1 4.064 0.008 . 1 . . . . . . . . 5981 3 4 . 2 3 1 1 TOP AH3* H 1 4.143 0.003 . 1 . . . . . . . . 5981 3 5 . 2 3 1 1 TOP AH4* H 1 4.577 0.007 . 1 . . . . . . . . 5981 3 6 . 2 3 1 1 TOP AH51 H 1 4.405 0.009 . 1 . . . . . . . . 5981 3 7 . 2 3 1 1 TOP AH52 H 1 4.65 0.004 . 1 . . . . . . . . 5981 3 8 . 2 3 1 1 TOP AH61 H 1 9.403 0.01 . 2 . . . . . . . . 5981 3 9 . 2 3 1 1 TOP AH8 H 1 8.302 0.006 . 1 . . . . . . . . 5981 3 10 . 2 3 1 1 TOP NH1* H 1 4.719 0.008 . 1 . . . . . . . . 5981 3 11 . 2 3 1 1 TOP NH2 H 1 7.514 0.008 . 1 . . . . . . . . 5981 3 12 . 2 3 1 1 TOP NH3* H 1 3.896 0.013 . 1 . . . . . . . . 5981 3 13 . 2 3 1 1 TOP NH4* H 1 4.082 0.008 . 1 . . . . . . . . 5981 3 14 . 2 3 1 1 TOP NH51 H 1 4.075 0.007 . 2 . . . . . . . . 5981 3 15 . 2 3 1 1 TOP NH52 H 1 3.132 0.004 . 2 . . . . . . . . 5981 3 16 . 2 3 1 1 TOP NH5 H 1 5.67 0.009 . 1 . . . . . . . . 5981 3 17 . 2 3 1 1 TOP NH6 H 1 6.468 0.007 . 1 . . . . . . . . 5981 3 18 . 2 3 1 1 TOP NH71 H 1 7.198 0.012 . 2 . . . . . . . . 5981 3 19 . 2 3 1 1 TOP NH72 H 1 8.52 0.006 . 2 . . . . . . . . 5981 3 stop_ save_