data_17785 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17785 _Entry.Title ; KRas171*GppNHp backbone chemical shift assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-18 _Entry.Accession_date 2011-07-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Backbone chemical shift deposition at pH 5.9 for KRas GTPase domain bound to GTP mimic GppNHp in 200 mM sodium phosphate, 10 mM MgCl2, 1 mM DTT, 0.01% NaN3, 1 mM GNP in a Shigemi thin walled tube 330uL total volume at 25 degrees celcius. ; _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 Evgenii Kovrigin . L. . 17785 2 Casey P. . . . 17785 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17785 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 368 17785 '15N chemical shifts' 123 17785 '1H chemical shifts' 123 17785 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 2 . . 2013-09-05 2011-07-18 update author 'update entry citation' 17785 1 . . 2011-09-29 2011-07-18 original author 'original release' 17785 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 17785 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21945529 _Citation.Full_citation . _Citation.Title 'Analysis of binding site hot spots on the surface of Ras GTPase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 413 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last 773 _Citation.Year 789 _Citation.Details 2011 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 Greg Buhrman . . . 17785 1 2 Casey O'Connor . . . 17785 1 3 Brandon Zerbe . . . 17785 1 4 Bradley Kearney . M. . 17785 1 5 Raeanne Napoleon . . . 17785 1 6 Elizaveta Kovrigina . A. . 17785 1 7 Sandor Vajda . . . 17785 1 8 Dima Kozakov . . . 17785 1 9 Evgenii Kovrigin . L. . 17785 1 10 Carla Mattos . . . 17785 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17785 _Assembly.ID 1 _Assembly.Name KRas171GNP _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 19464.02 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 G-domain 1 $KRas171 A . yes native yes yes . 'catalytic unit' . 17785 1 2 GNP 2 $GNP B . no native no no . 'ligand mimic' . 17785 1 3 Mg 3 $MG C . no native no no . cofactor . 17785 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KRas171 _Entity.Sf_category entity _Entity.Sf_framecode KRas171 _Entity.Entry_ID 17785 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KRas171 _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 ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEKMS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 171 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment G-domain _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19464.02 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 18529 . K-Ras . . . . . 97.08 169 100.00 100.00 2.20e-118 . . . . 17785 1 2 no BMRB 25114 . K-Ras . . . . . 100.00 187 100.00 100.00 1.56e-122 . . . . 17785 1 3 no BMRB 25115 . K-Ras . . . . . 100.00 187 100.00 100.00 1.56e-122 . . . . 17785 1 4 no BMRB 25116 . K-Ras . . . . . 100.00 187 100.00 100.00 1.56e-122 . . . . 17785 1 5 no BMRB 26635 . K-Ras4B . . . . . 100.00 188 100.00 100.00 1.42e-122 . . . . 17785 1 6 no PDB 2MSC . "Nmr Data-driven Model Of Gtpase Kras-gdp Tethered To A Lipid-bilayer Nanodisc" . . . . . 100.00 187 100.00 100.00 1.56e-122 . . . . 17785 1 7 no PDB 2MSD . "Nmr Data-driven Model Of Gtpase Kras-gnp Tethered To A Lipid-bilayer Nanodisc" . . . . . 100.00 187 100.00 100.00 1.56e-122 . . . . 17785 1 8 no PDB 2MSE . "Nmr Data-driven Model Of Gtpase Kras-gnp:arafrbd Complex Tethered To A Lipid-bilayer Nanodisc" . . . . . 100.00 187 100.00 100.00 1.56e-122 . . . . 17785 1 9 no PDB 3GFT . "Human K-ras (q61h) In Complex With A Gtp Analogue" . . . . . 98.83 187 99.41 99.41 8.76e-120 . . . . 17785 1 10 no PDB 4DSN . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 99.42 189 99.41 99.41 1.74e-120 . . . . 17785 1 11 no PDB 4DSO . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 99.42 189 99.41 99.41 1.74e-120 . . . . 17785 1 12 no PDB 4DST . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 99.42 189 99.41 99.41 1.74e-120 . . . . 17785 1 13 no PDB 4DSU . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 99.42 189 99.41 99.41 1.74e-120 . . . . 17785 1 14 no PDB 4EPR . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.83 170 98.82 98.82 2.78e-118 . . . . 17785 1 15 no PDB 4EPT . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.83 170 99.41 99.41 1.60e-119 . . . . 17785 1 16 no PDB 4EPV . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.83 170 99.41 99.41 1.60e-119 . . . . 17785 1 17 no PDB 4EPW . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.83 170 99.41 99.41 1.60e-119 . . . . 17785 1 18 no PDB 4EPX . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.83 170 98.82 98.82 4.26e-118 . . . . 17785 1 19 no PDB 4EPY . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.83 170 98.82 98.82 4.26e-118 . . . . 17785 1 20 no PDB 4L8G . "Crystal Structure Of K-ras G12c, Gdp-bound" . . . . . 98.83 170 99.41 99.41 2.40e-119 . . . . 17785 1 21 no PDB 4LDJ . "Crystal Structure Of A Gdp-bound G12c Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.83 170 99.41 99.41 2.40e-119 . . . . 17785 1 22 no PDB 4LPK . "Crystal Structure Of K-ras Wt, Gdp-bound" . . . . . 98.83 170 100.00 100.00 1.23e-120 . . . . 17785 1 23 no PDB 4LRW . "Crystal Structure Of K-ras G12c (cysteine-light), Gdp-bound" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 24 no PDB 4LUC . "Crystal Structure Of Small Molecule Disulfide 6 Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 25 no PDB 4LV6 . "Crystal Structure Of Small Molecule Disulfide 4 Covalently Bound To K- Ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 26 no PDB 4LYF . "Crystal Structure Of Small Molecule Vinylsulfonamide 8 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 27 no PDB 4LYH . "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 28 no PDB 4LYJ . "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c, Alternative Space Group" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 29 no PDB 4M1O . "Crystal Structure Of Small Molecule Vinylsulfonamide 7 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 30 no PDB 4M1S . "Crystal Structure Of Small Molecule Vinylsulfonamide 13 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 31 no PDB 4M1T . "Crystal Structure Of Small Molecule Vinylsulfonamide 14 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 32 no PDB 4M1W . "Crystal Structure Of Small Molecule Vinylsulfonamide Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 33 no PDB 4M1Y . "Crystal Structure Of Small Molecule Vinylsulfonamide 15 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 34 no PDB 4M21 . "Crystal Structure Of Small Molecule Acrylamide 11 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 35 no PDB 4M22 . "Crystal Structure Of Small Molecule Acrylamide 16 Covalently Bound To K-ras G12c" . . . . . 98.83 170 97.63 97.63 1.06e-115 . . . . 17785 1 36 no PDB 4NMM . "Crystal Structure Of A G12c Oncogenic Variant Of Human Kras Bound To A Novel Gdp Competitive Covalent Inhibitor" . . . . . 98.83 170 99.41 99.41 2.40e-119 . . . . 17785 1 37 no PDB 4OBE . "Crystal Structure Of Gdp-bound Human Kras" . . . . . 98.83 170 100.00 100.00 1.23e-120 . . . . 17785 1 38 no PDB 4PZY . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.83 170 98.22 98.22 1.60e-116 . . . . 17785 1 39 no PDB 4PZZ . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.83 170 98.22 98.22 5.20e-117 . . . . 17785 1 40 no PDB 4Q01 . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.83 169 98.22 98.22 3.43e-117 . . . . 17785 1 41 no PDB 4Q02 . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.83 170 98.22 98.22 5.20e-117 . . . . 17785 1 42 no PDB 4Q03 . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.83 170 98.22 98.22 5.20e-117 . . . . 17785 1 43 no PDB 4QL3 . "Crystal Structure Of A Gdp-bound G12r Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.83 170 99.41 99.41 1.97e-119 . . . . 17785 1 44 no PDB 4TQ9 . "Crystal Structure Of A Gdp-bound G12v Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.25 169 99.40 99.40 1.26e-118 . . . . 17785 1 45 no PDB 4TQA . "Crystal Structure Of A Gdp-bound G13d Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.25 169 99.40 99.40 8.61e-119 . . . . 17785 1 46 no PDB 4WA7 . "Crystal Structure Of A Gdp-bound Q61l Oncogenic Mutant Of Human Gt- Pase Kras" . . . . . 98.83 170 99.41 99.41 1.85e-119 . . . . 17785 1 47 no DBJ BAE33023 . "unnamed protein product [Mus musculus]" . . . . . 100.00 188 98.83 99.42 5.40e-121 . . . . 17785 1 48 no DBJ BAE37609 . "unnamed protein product [Mus musculus]" . . . . . 100.00 188 99.42 100.00 7.08e-122 . . . . 17785 1 49 no DBJ BAF85199 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 188 100.00 100.00 1.42e-122 . . . . 17785 1 50 no DBJ BAJ17756 . "v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [synthetic construct]" . . . . . 100.00 188 100.00 100.00 1.42e-122 . . . . 17785 1 51 no EMBL CAA25624 . "p21 protein [Homo sapiens]" . . . . . 65.50 112 97.32 98.21 1.25e-72 . . . . 17785 1 52 no EMBL CAA26295 . "k-ras cellular oncogene [Mus musculus]" . . . . . 100.00 188 99.42 100.00 7.08e-122 . . . . 17785 1 53 no EMBL CAA37336 . "K-ras [Xenopus laevis]" . . . . . 100.00 187 98.25 98.25 2.47e-119 . . . . 17785 1 54 no EMBL CAA59755 . "turkey K-Ras [Meleagris gallopavo]" . . . . . 100.00 188 100.00 100.00 1.50e-122 . . . . 17785 1 55 no EMBL CAA76678 . "p21-ras protein [Platichthys flesus]" . . . . . 100.00 188 100.00 100.00 8.49e-123 . . . . 17785 1 56 no GB AAA35689 . "PR310 c-K-ras oncogene, partial [Homo sapiens]" . . . . . 87.72 150 98.00 98.67 1.41e-103 . . . . 17785 1 57 no GB AAA35690 . "PR371 c-K-ras oncogene, partial [Homo sapiens]" . . . . . 87.72 150 98.00 98.67 3.38e-103 . . . . 17785 1 58 no GB AAA36554 . "c-Ki-ras p21 protein, partial [Homo sapiens]" . . . . . 56.14 96 98.96 98.96 2.24e-62 . . . . 17785 1 59 no GB AAA42011 . "Ki-ras protein, partial [Rattus norvegicus]" . . . . . 56.14 96 97.92 97.92 6.40e-61 . . . . 17785 1 60 no GB AAA49429 . "ras-1 protein, partial [Oncorhynchus mykiss]" . . . . . 78.36 137 99.25 100.00 4.09e-93 . . . . 17785 1 61 no PIR A54321 . "transforming protein c-Ki-ras-1, hepatic - rainbow trout (fragment)" . . . . . 100.00 172 99.42 100.00 5.23e-122 . . . . 17785 1 62 no PRF 0909262B . "protein c-Ki-ras2" . . . . . 100.00 188 100.00 100.00 1.42e-122 . . . . 17785 1 63 no PRF 1707302A . "ras oncogene" . . . . . 77.78 149 96.99 97.74 1.65e-89 . . . . 17785 1 64 no REF NP_001003744 . "GTPase KRas [Danio rerio]" . . . . . 100.00 188 97.66 98.25 2.17e-119 . . . . 17785 1 65 no REF NP_001028153 . "GTPase KRas precursor [Monodelphis domestica]" . . . . . 100.00 188 99.42 99.42 2.33e-121 . . . . 17785 1 66 no REF NP_001095209 . "GTPase KRas precursor [Xenopus laevis]" . . . . . 100.00 187 98.25 98.25 2.47e-119 . . . . 17785 1 67 no REF NP_001103471 . "GTPase KRas [Bos taurus]" . . . . . 100.00 188 100.00 100.00 1.57e-122 . . . . 17785 1 68 no REF NP_001184192 . "uncharacterized protein LOC100505423 [Xenopus laevis]" . . . . . 100.00 187 99.42 99.42 1.44e-121 . . . . 17785 1 69 no SP O42277 . "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" . . . . . 100.00 188 98.83 100.00 1.14e-121 . . . . 17785 1 70 no SP P79800 . "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" . . . . . 100.00 188 100.00 100.00 1.50e-122 . . . . 17785 1 71 no SP Q05147 . "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" . . . . . 100.00 187 98.25 98.25 2.47e-119 . . . . 17785 1 72 no SP Q07983 . "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; AltName: Full=c-K-ras; AltName: Full=c-Ki-ras; Contains" . . . . . 100.00 188 99.42 99.42 2.33e-121 . . . . 17785 1 73 no SP Q5EFX7 . "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" . . . . . 100.00 188 98.83 99.42 2.39e-120 . . . . 17785 1 74 no TPG DAA29418 . "TPA: v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [Bos taurus]" . . . . . 100.00 188 100.00 100.00 1.57e-122 . . . . 17785 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 17785 1 2 2 THR . 17785 1 3 3 GLU . 17785 1 4 4 TYR . 17785 1 5 5 LYS . 17785 1 6 6 LEU . 17785 1 7 7 VAL . 17785 1 8 8 VAL . 17785 1 9 9 VAL . 17785 1 10 10 GLY . 17785 1 11 11 ALA . 17785 1 12 12 GLY . 17785 1 13 13 GLY . 17785 1 14 14 VAL . 17785 1 15 15 GLY . 17785 1 16 16 LYS . 17785 1 17 17 SER . 17785 1 18 18 ALA . 17785 1 19 19 LEU . 17785 1 20 20 THR . 17785 1 21 21 ILE . 17785 1 22 22 GLN . 17785 1 23 23 LEU . 17785 1 24 24 ILE . 17785 1 25 25 GLN . 17785 1 26 26 ASN . 17785 1 27 27 HIS . 17785 1 28 28 PHE . 17785 1 29 29 VAL . 17785 1 30 30 ASP . 17785 1 31 31 GLU . 17785 1 32 32 TYR . 17785 1 33 33 ASP . 17785 1 34 34 PRO . 17785 1 35 35 THR . 17785 1 36 36 ILE . 17785 1 37 37 GLU . 17785 1 38 38 ASP . 17785 1 39 39 SER . 17785 1 40 40 TYR . 17785 1 41 41 ARG . 17785 1 42 42 LYS . 17785 1 43 43 GLN . 17785 1 44 44 VAL . 17785 1 45 45 VAL . 17785 1 46 46 ILE . 17785 1 47 47 ASP . 17785 1 48 48 GLY . 17785 1 49 49 GLU . 17785 1 50 50 THR . 17785 1 51 51 CYS . 17785 1 52 52 LEU . 17785 1 53 53 LEU . 17785 1 54 54 ASP . 17785 1 55 55 ILE . 17785 1 56 56 LEU . 17785 1 57 57 ASP . 17785 1 58 58 THR . 17785 1 59 59 ALA . 17785 1 60 60 GLY . 17785 1 61 61 GLN . 17785 1 62 62 GLU . 17785 1 63 63 GLU . 17785 1 64 64 TYR . 17785 1 65 65 SER . 17785 1 66 66 ALA . 17785 1 67 67 MET . 17785 1 68 68 ARG . 17785 1 69 69 ASP . 17785 1 70 70 GLN . 17785 1 71 71 TYR . 17785 1 72 72 MET . 17785 1 73 73 ARG . 17785 1 74 74 THR . 17785 1 75 75 GLY . 17785 1 76 76 GLU . 17785 1 77 77 GLY . 17785 1 78 78 PHE . 17785 1 79 79 LEU . 17785 1 80 80 CYS . 17785 1 81 81 VAL . 17785 1 82 82 PHE . 17785 1 83 83 ALA . 17785 1 84 84 ILE . 17785 1 85 85 ASN . 17785 1 86 86 ASN . 17785 1 87 87 THR . 17785 1 88 88 LYS . 17785 1 89 89 SER . 17785 1 90 90 PHE . 17785 1 91 91 GLU . 17785 1 92 92 ASP . 17785 1 93 93 ILE . 17785 1 94 94 HIS . 17785 1 95 95 HIS . 17785 1 96 96 TYR . 17785 1 97 97 ARG . 17785 1 98 98 GLU . 17785 1 99 99 GLN . 17785 1 100 100 ILE . 17785 1 101 101 LYS . 17785 1 102 102 ARG . 17785 1 103 103 VAL . 17785 1 104 104 LYS . 17785 1 105 105 ASP . 17785 1 106 106 SER . 17785 1 107 107 GLU . 17785 1 108 108 ASP . 17785 1 109 109 VAL . 17785 1 110 110 PRO . 17785 1 111 111 MET . 17785 1 112 112 VAL . 17785 1 113 113 LEU . 17785 1 114 114 VAL . 17785 1 115 115 GLY . 17785 1 116 116 ASN . 17785 1 117 117 LYS . 17785 1 118 118 CYS . 17785 1 119 119 ASP . 17785 1 120 120 LEU . 17785 1 121 121 PRO . 17785 1 122 122 SER . 17785 1 123 123 ARG . 17785 1 124 124 THR . 17785 1 125 125 VAL . 17785 1 126 126 ASP . 17785 1 127 127 THR . 17785 1 128 128 LYS . 17785 1 129 129 GLN . 17785 1 130 130 ALA . 17785 1 131 131 GLN . 17785 1 132 132 ASP . 17785 1 133 133 LEU . 17785 1 134 134 ALA . 17785 1 135 135 ARG . 17785 1 136 136 SER . 17785 1 137 137 TYR . 17785 1 138 138 GLY . 17785 1 139 139 ILE . 17785 1 140 140 PRO . 17785 1 141 141 PHE . 17785 1 142 142 ILE . 17785 1 143 143 GLU . 17785 1 144 144 THR . 17785 1 145 145 SER . 17785 1 146 146 ALA . 17785 1 147 147 LYS . 17785 1 148 148 THR . 17785 1 149 149 ARG . 17785 1 150 150 GLN . 17785 1 151 151 GLY . 17785 1 152 152 VAL . 17785 1 153 153 ASP . 17785 1 154 154 ASP . 17785 1 155 155 ALA . 17785 1 156 156 PHE . 17785 1 157 157 TYR . 17785 1 158 158 THR . 17785 1 159 159 LEU . 17785 1 160 160 VAL . 17785 1 161 161 ARG . 17785 1 162 162 GLU . 17785 1 163 163 ILE . 17785 1 164 164 ARG . 17785 1 165 165 LYS . 17785 1 166 166 HIS . 17785 1 167 167 LYS . 17785 1 168 168 GLU . 17785 1 169 169 LYS . 17785 1 170 170 MET . 17785 1 171 171 SER . 17785 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17785 1 . THR 2 2 17785 1 . GLU 3 3 17785 1 . TYR 4 4 17785 1 . LYS 5 5 17785 1 . LEU 6 6 17785 1 . VAL 7 7 17785 1 . VAL 8 8 17785 1 . VAL 9 9 17785 1 . GLY 10 10 17785 1 . ALA 11 11 17785 1 . GLY 12 12 17785 1 . GLY 13 13 17785 1 . VAL 14 14 17785 1 . GLY 15 15 17785 1 . LYS 16 16 17785 1 . SER 17 17 17785 1 . ALA 18 18 17785 1 . LEU 19 19 17785 1 . THR 20 20 17785 1 . ILE 21 21 17785 1 . GLN 22 22 17785 1 . LEU 23 23 17785 1 . ILE 24 24 17785 1 . GLN 25 25 17785 1 . ASN 26 26 17785 1 . HIS 27 27 17785 1 . PHE 28 28 17785 1 . VAL 29 29 17785 1 . ASP 30 30 17785 1 . GLU 31 31 17785 1 . TYR 32 32 17785 1 . ASP 33 33 17785 1 . PRO 34 34 17785 1 . THR 35 35 17785 1 . ILE 36 36 17785 1 . GLU 37 37 17785 1 . ASP 38 38 17785 1 . SER 39 39 17785 1 . TYR 40 40 17785 1 . ARG 41 41 17785 1 . LYS 42 42 17785 1 . GLN 43 43 17785 1 . VAL 44 44 17785 1 . VAL 45 45 17785 1 . ILE 46 46 17785 1 . ASP 47 47 17785 1 . GLY 48 48 17785 1 . GLU 49 49 17785 1 . THR 50 50 17785 1 . CYS 51 51 17785 1 . LEU 52 52 17785 1 . LEU 53 53 17785 1 . ASP 54 54 17785 1 . ILE 55 55 17785 1 . LEU 56 56 17785 1 . ASP 57 57 17785 1 . THR 58 58 17785 1 . ALA 59 59 17785 1 . GLY 60 60 17785 1 . GLN 61 61 17785 1 . GLU 62 62 17785 1 . GLU 63 63 17785 1 . TYR 64 64 17785 1 . SER 65 65 17785 1 . ALA 66 66 17785 1 . MET 67 67 17785 1 . ARG 68 68 17785 1 . ASP 69 69 17785 1 . GLN 70 70 17785 1 . TYR 71 71 17785 1 . MET 72 72 17785 1 . ARG 73 73 17785 1 . THR 74 74 17785 1 . GLY 75 75 17785 1 . GLU 76 76 17785 1 . GLY 77 77 17785 1 . PHE 78 78 17785 1 . LEU 79 79 17785 1 . CYS 80 80 17785 1 . VAL 81 81 17785 1 . PHE 82 82 17785 1 . ALA 83 83 17785 1 . ILE 84 84 17785 1 . ASN 85 85 17785 1 . ASN 86 86 17785 1 . THR 87 87 17785 1 . LYS 88 88 17785 1 . SER 89 89 17785 1 . PHE 90 90 17785 1 . GLU 91 91 17785 1 . ASP 92 92 17785 1 . ILE 93 93 17785 1 . HIS 94 94 17785 1 . HIS 95 95 17785 1 . TYR 96 96 17785 1 . ARG 97 97 17785 1 . GLU 98 98 17785 1 . GLN 99 99 17785 1 . ILE 100 100 17785 1 . LYS 101 101 17785 1 . ARG 102 102 17785 1 . VAL 103 103 17785 1 . LYS 104 104 17785 1 . ASP 105 105 17785 1 . SER 106 106 17785 1 . GLU 107 107 17785 1 . ASP 108 108 17785 1 . VAL 109 109 17785 1 . PRO 110 110 17785 1 . MET 111 111 17785 1 . VAL 112 112 17785 1 . LEU 113 113 17785 1 . VAL 114 114 17785 1 . GLY 115 115 17785 1 . ASN 116 116 17785 1 . LYS 117 117 17785 1 . CYS 118 118 17785 1 . ASP 119 119 17785 1 . LEU 120 120 17785 1 . PRO 121 121 17785 1 . SER 122 122 17785 1 . ARG 123 123 17785 1 . THR 124 124 17785 1 . VAL 125 125 17785 1 . ASP 126 126 17785 1 . THR 127 127 17785 1 . LYS 128 128 17785 1 . GLN 129 129 17785 1 . ALA 130 130 17785 1 . GLN 131 131 17785 1 . ASP 132 132 17785 1 . LEU 133 133 17785 1 . ALA 134 134 17785 1 . ARG 135 135 17785 1 . SER 136 136 17785 1 . TYR 137 137 17785 1 . GLY 138 138 17785 1 . ILE 139 139 17785 1 . PRO 140 140 17785 1 . PHE 141 141 17785 1 . ILE 142 142 17785 1 . GLU 143 143 17785 1 . THR 144 144 17785 1 . SER 145 145 17785 1 . ALA 146 146 17785 1 . LYS 147 147 17785 1 . THR 148 148 17785 1 . ARG 149 149 17785 1 . GLN 150 150 17785 1 . GLY 151 151 17785 1 . VAL 152 152 17785 1 . ASP 153 153 17785 1 . ASP 154 154 17785 1 . ALA 155 155 17785 1 . PHE 156 156 17785 1 . TYR 157 157 17785 1 . THR 158 158 17785 1 . LEU 159 159 17785 1 . VAL 160 160 17785 1 . ARG 161 161 17785 1 . GLU 162 162 17785 1 . ILE 163 163 17785 1 . ARG 164 164 17785 1 . LYS 165 165 17785 1 . HIS 166 166 17785 1 . LYS 167 167 17785 1 . GLU 168 168 17785 1 . LYS 169 169 17785 1 . MET 170 170 17785 1 . SER 171 171 17785 1 stop_ save_ save_GNP _Entity.Sf_category entity _Entity.Sf_framecode GNP _Entity.Entry_ID 17785 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GNP _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 GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _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 . GNP . 17785 2 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 17785 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 . MG . 17785 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 17785 _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 $KRas171 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17785 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 17785 _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 $KRas171 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 17785 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 17785 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _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 MG _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 Tue Jul 19 14:57:49 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 InChI=1S/Mg/q+2 InChI InChI 1.03 17785 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 17785 MG [Mg++] SMILES CACTVS 3.341 17785 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 17785 MG [Mg+2] SMILES ACDLabs 10.04 17785 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 17785 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17785 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 17785 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17785 MG 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 MG . MG . . MG . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17785 MG stop_ save_ save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 17785 _Chem_comp.ID GNP _Chem_comp.Provenance . _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GNP _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 GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _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 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _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 1CTQ _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 Tue Jul 19 14:53:47 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 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 17785 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17785 GNP InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 InChI InChI 1.03 17785 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 17785 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 17785 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 17785 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 17785 GNP 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-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17785 GNP 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 17785 GNP 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 PG . PG . . P . . N 0 . . . . no no . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 17785 GNP O1G . O1G . . O . . N 0 . . . . no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 17785 GNP O2G . O2G . . O . . N 0 . . . . no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 17785 GNP O3G . O3G . . O . . N 0 . . . . no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 17785 GNP N3B . N3B . . N . . N 0 . . . . no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 17785 GNP PB . PB . . P . . R 0 . . . . no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 17785 GNP O1B . O1B . . O . . N 0 . . . . no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 17785 GNP O2B . O2B . . O . . N 0 . . . . no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 17785 GNP O3A . O3A . . O . . N 0 . . . . no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 17785 GNP PA . PA . . P . . S 0 . . . . no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 17785 GNP O1A . O1A . . O . . N 0 . . . . no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 17785 GNP O2A . O2A . . O . . N 0 . . . . no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 17785 GNP O5' . O5' . . O . . N 0 . . . . no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 17785 GNP C5' . C5' . . C . . N 0 . . . . no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 17785 GNP C4' . C4' . . C . . R 0 . . . . no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 17785 GNP O4' . O4' . . O . . N 0 . . . . no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 17785 GNP C3' . C3' . . C . . S 0 . . . . no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 17785 GNP O3' . O3' . . O . . N 0 . . . . no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 17785 GNP C2' . C2' . . C . . R 0 . . . . no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 17785 GNP O2' . O2' . . O . . N 0 . . . . no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 17785 GNP C1' . C1' . . C . . R 0 . . . . no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 17785 GNP N9 . N9 . . N . . N 0 . . . . yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 17785 GNP C8 . C8 . . C . . N 0 . . . . yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 17785 GNP N7 . N7 . . N . . N 0 . . . . yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 17785 GNP C5 . C5 . . C . . N 0 . . . . yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 17785 GNP C6 . C6 . . C . . N 0 . . . . yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 17785 GNP O6 . O6 . . O . . N 0 . . . . no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 17785 GNP N1 . N1 . . N . . N 0 . . . . yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 17785 GNP C2 . C2 . . C . . N 0 . . . . yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 17785 GNP N2 . N2 . . N . . N 0 . . . . no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 17785 GNP N3 . N3 . . N . . N 0 . . . . yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 17785 GNP C4 . C4 . . C . . N 0 . . . . yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 17785 GNP HOG2 . HOG2 . . H . . N 0 . . . . no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 17785 GNP HOG3 . HOG3 . . H . . N 0 . . . . no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 17785 GNP HNB3 . HNB3 . . H . . N 0 . . . . no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 17785 GNP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 17785 GNP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 17785 GNP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 17785 GNP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 17785 GNP H4' . H4' . . H . . N 0 . . . . no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 17785 GNP H3' . H3' . . H . . N 0 . . . . no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 17785 GNP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 17785 GNP H2' . H2' . . H . . N 0 . . . . no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 17785 GNP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 17785 GNP H1' . H1' . . H . . N 0 . . . . no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 17785 GNP H8 . H8 . . H . . N 0 . . . . no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 17785 GNP HN1 . HN1 . . H . . N 0 . . . . no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 17785 GNP HN21 . HN21 . . H . . N 0 . . . . no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 17785 GNP HN22 . HN22 . . H . . N 0 . . . . no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 17785 GNP 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 PG O1G no N 1 . 17785 GNP 2 . SING PG O2G no N 2 . 17785 GNP 3 . SING PG O3G no N 3 . 17785 GNP 4 . SING PG N3B no N 4 . 17785 GNP 5 . SING O2G HOG2 no N 5 . 17785 GNP 6 . SING O3G HOG3 no N 6 . 17785 GNP 7 . SING N3B PB no N 7 . 17785 GNP 8 . SING N3B HNB3 no N 8 . 17785 GNP 9 . DOUB PB O1B no N 9 . 17785 GNP 10 . SING PB O2B no N 10 . 17785 GNP 11 . SING PB O3A no N 11 . 17785 GNP 12 . SING O2B HOB2 no N 12 . 17785 GNP 13 . SING O3A PA no N 13 . 17785 GNP 14 . DOUB PA O1A no N 14 . 17785 GNP 15 . SING PA O2A no N 15 . 17785 GNP 16 . SING PA O5' no N 16 . 17785 GNP 17 . SING O2A HOA2 no N 17 . 17785 GNP 18 . SING O5' C5' no N 18 . 17785 GNP 19 . SING C5' C4' no N 19 . 17785 GNP 20 . SING C5' H5'2 no N 20 . 17785 GNP 21 . SING C5' H5'1 no N 21 . 17785 GNP 22 . SING C4' O4' no N 22 . 17785 GNP 23 . SING C4' C3' no N 23 . 17785 GNP 24 . SING C4' H4' no N 24 . 17785 GNP 25 . SING O4' C1' no N 25 . 17785 GNP 26 . SING C3' O3' no N 26 . 17785 GNP 27 . SING C3' C2' no N 27 . 17785 GNP 28 . SING C3' H3' no N 28 . 17785 GNP 29 . SING O3' HO3' no N 29 . 17785 GNP 30 . SING C2' O2' no N 30 . 17785 GNP 31 . SING C2' C1' no N 31 . 17785 GNP 32 . SING C2' H2' no N 32 . 17785 GNP 33 . SING O2' HO2' no N 33 . 17785 GNP 34 . SING C1' N9 no N 34 . 17785 GNP 35 . SING C1' H1' no N 35 . 17785 GNP 36 . SING N9 C8 yes N 36 . 17785 GNP 37 . SING N9 C4 yes N 37 . 17785 GNP 38 . DOUB C8 N7 yes N 38 . 17785 GNP 39 . SING C8 H8 no N 39 . 17785 GNP 40 . SING N7 C5 yes N 40 . 17785 GNP 41 . SING C5 C6 yes N 41 . 17785 GNP 42 . DOUB C5 C4 yes N 42 . 17785 GNP 43 . DOUB C6 O6 no N 43 . 17785 GNP 44 . SING C6 N1 yes N 44 . 17785 GNP 45 . SING N1 C2 yes N 45 . 17785 GNP 46 . SING N1 HN1 no N 46 . 17785 GNP 47 . SING C2 N2 no N 47 . 17785 GNP 48 . DOUB C2 N3 yes N 48 . 17785 GNP 49 . SING N2 HN21 no N 49 . 17785 GNP 50 . SING N2 HN22 no N 50 . 17785 GNP 51 . SING N3 C4 yes N 51 . 17785 GNP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17785 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM 13C-15N K-Ras(1-171)-GNP, pH 5.9, 200 mM sodium phosphate, 10 mM MgCl2, 1 mM DTT, 10% D2O, 0.01% NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 KRas171 '[U-99% 13C; U-99% 15N]' . . 1 $KRas171 . . 0.6 . . mM 0.1 . . . 17785 1 2 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 17785 1 3 GNP 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 17785 1 4 'sodium phosphate' 'natural abundance' . . . . . . 200 . . mM 0.1 . . . 17785 1 5 DTT 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 17785 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % 0.0001 . . . 17785 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17785 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17785 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17785 _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 5.9 . pH 17785 1 pressure 1 . atm 17785 1 temperature 298.15 0.1 K 17785 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17785 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17785 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17785 1 'data analysis' 17785 1 'peak picking' 17785 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17785 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17785 _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 spectrometer_1 Bruker Avance . 600 . . . 17785 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 17785 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17785 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17785 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na direct 0.251449530 . . . . . . . . . 17785 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 17785 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 17785 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17785 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 17785 1 2 '3D HNCO' . . . 17785 1 3 '3D HNCA' . . . 17785 1 4 '3D HNCACB' . . . 17785 1 5 '3D HN(CO)CA' . . . 17785 1 6 '3D HN(CA)CO' . . . 17785 1 7 '3D HN(CO)CACB' . . . 17785 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 MET C C 13 172.035 0.003 2 1 . . . . 1 M C . 17785 1 2 . 1 1 1 1 MET CA C 13 55.310 0.062 4 1 . . . . 1 M CA . 17785 1 3 . 1 1 1 1 MET CB C 13 33.542 0.017 2 1 . . . . 1 M CB . 17785 1 4 . 1 1 2 2 THR H H 1 8.882 0.002 13 1 . . . . 2 T H . 17785 1 5 . 1 1 2 2 THR C C 13 171.763 0.021 3 1 . . . . 2 T C . 17785 1 6 . 1 1 2 2 THR CA C 13 63.479 0.117 6 1 . . . . 2 T CA . 17785 1 7 . 1 1 2 2 THR CB C 13 69.881 0.065 3 1 . . . . 2 T CB . 17785 1 8 . 1 1 2 2 THR N N 15 124.166 0.024 13 1 . . . . 2 T N . 17785 1 9 . 1 1 3 3 GLU H H 1 8.444 0.007 14 1 . . . . 3 E H . 17785 1 10 . 1 1 3 3 GLU C C 13 175.038 0.002 3 1 . . . . 3 E C . 17785 1 11 . 1 1 3 3 GLU CA C 13 54.604 0.080 6 1 . . . . 3 E CA . 17785 1 12 . 1 1 3 3 GLU CB C 13 31.930 0.077 3 1 . . . . 3 E CB . 17785 1 13 . 1 1 3 3 GLU N N 15 127.539 0.062 14 1 . . . . 3 E N . 17785 1 14 . 1 1 4 4 TYR H H 1 8.751 0.003 13 1 . . . . 4 Y H . 17785 1 15 . 1 1 4 4 TYR C C 13 174.596 0.019 3 1 . . . . 4 Y C . 17785 1 16 . 1 1 4 4 TYR CA C 13 57.289 0.078 6 1 . . . . 4 Y CA . 17785 1 17 . 1 1 4 4 TYR CB C 13 41.994 0.109 3 1 . . . . 4 Y CB . 17785 1 18 . 1 1 4 4 TYR N N 15 122.592 0.015 13 1 . . . . 4 Y N . 17785 1 19 . 1 1 5 5 LYS H H 1 9.129 0.003 13 1 . . . . 5 K H . 17785 1 20 . 1 1 5 5 LYS C C 13 175.130 0.013 3 1 . . . . 5 K C . 17785 1 21 . 1 1 5 5 LYS CA C 13 55.885 0.059 6 1 . . . . 5 K CA . 17785 1 22 . 1 1 5 5 LYS CB C 13 32.433 0.043 3 1 . . . . 5 K CB . 17785 1 23 . 1 1 5 5 LYS N N 15 123.622 0.020 13 1 . . . . 5 K N . 17785 1 24 . 1 1 6 6 LEU H H 1 9.272 0.005 12 1 . . . . 6 L H . 17785 1 25 . 1 1 6 6 LEU C C 13 175.605 0.015 2 1 . . . . 6 L C . 17785 1 26 . 1 1 6 6 LEU CA C 13 53.502 0.053 6 1 . . . . 6 L CA . 17785 1 27 . 1 1 6 6 LEU CB C 13 43.550 0.079 3 1 . . . . 6 L CB . 17785 1 28 . 1 1 6 6 LEU N N 15 126.329 0.026 12 1 . . . . 6 L N . 17785 1 29 . 1 1 7 7 VAL H H 1 8.083 0.003 13 1 . . . . 7 V H . 17785 1 30 . 1 1 7 7 VAL C C 13 174.115 0.040 3 1 . . . . 7 V C . 17785 1 31 . 1 1 7 7 VAL CA C 13 61.192 0.053 5 1 . . . . 7 V CA . 17785 1 32 . 1 1 7 7 VAL CB C 13 33.969 0.025 2 1 . . . . 7 V CB . 17785 1 33 . 1 1 7 7 VAL N N 15 121.945 0.021 13 1 . . . . 7 V N . 17785 1 34 . 1 1 8 8 VAL H H 1 8.825 0.003 10 1 . . . . 8 V H . 17785 1 35 . 1 1 8 8 VAL C C 13 175.213 0.005 3 1 . . . . 8 V C . 17785 1 36 . 1 1 8 8 VAL CA C 13 62.370 0.101 6 1 . . . . 8 V CA . 17785 1 37 . 1 1 8 8 VAL CB C 13 32.589 0.002 2 1 . . . . 8 V CB . 17785 1 38 . 1 1 8 8 VAL N N 15 129.328 0.054 10 1 . . . . 8 V N . 17785 1 39 . 1 1 9 9 VAL H H 1 9.099 0.004 13 1 . . . . 9 V H . 17785 1 40 . 1 1 9 9 VAL C C 13 173.064 0.000 1 1 . . . . 9 V C . 17785 1 41 . 1 1 9 9 VAL CA C 13 59.323 0.004 2 1 . . . . 9 V CA . 17785 1 42 . 1 1 9 9 VAL CB C 13 35.589 0.000 1 1 . . . . 9 V CB . 17785 1 43 . 1 1 9 9 VAL N N 15 120.334 0.029 13 1 . . . . 9 V N . 17785 1 44 . 1 1 13 13 GLY C C 13 174.473 0.135 2 1 . . . . 13 G C . 17785 1 45 . 1 1 13 13 GLY CA C 13 46.516 0.025 4 1 . . . . 13 G CA . 17785 1 46 . 1 1 14 14 VAL H H 1 7.429 0.003 11 1 . . . . 14 V H . 17785 1 47 . 1 1 14 14 VAL C C 13 174.435 0.057 3 1 . . . . 14 V C . 17785 1 48 . 1 1 14 14 VAL CA C 13 63.181 0.033 5 1 . . . . 14 V CA . 17785 1 49 . 1 1 14 14 VAL CB C 13 32.081 0.025 3 1 . . . . 14 V CB . 17785 1 50 . 1 1 14 14 VAL N N 15 112.321 0.012 11 1 . . . . 14 V N . 17785 1 51 . 1 1 15 15 GLY H H 1 8.331 0.003 11 1 . . . . 15 G H . 17785 1 52 . 1 1 15 15 GLY CA C 13 46.070 0.114 3 1 . . . . 15 G CA . 17785 1 53 . 1 1 15 15 GLY N N 15 108.291 0.066 11 1 . . . . 15 G N . 17785 1 54 . 1 1 16 16 LYS H H 1 8.152 0.000 0 1 . . . . 16 K H . 17785 1 55 . 1 1 16 16 LYS N N 15 119.657 0.000 0 1 . . . . 16 K N . 17785 1 56 . 1 1 23 23 LEU C C 13 178.214 0.005 2 1 . . . . 23 L C . 17785 1 57 . 1 1 23 23 LEU CA C 13 58.496 0.062 4 1 . . . . 23 L CA . 17785 1 58 . 1 1 23 23 LEU CB C 13 40.822 0.022 2 1 . . . . 23 L CB . 17785 1 59 . 1 1 24 24 ILE H H 1 8.093 0.002 13 1 . . . . 24 I H . 17785 1 60 . 1 1 24 24 ILE C C 13 177.481 0.005 3 1 . . . . 24 I C . 17785 1 61 . 1 1 24 24 ILE CA C 13 62.361 0.096 5 1 . . . . 24 I CA . 17785 1 62 . 1 1 24 24 ILE CB C 13 37.590 0.125 2 1 . . . . 24 I CB . 17785 1 63 . 1 1 24 24 ILE N N 15 113.930 0.035 13 1 . . . . 24 I N . 17785 1 64 . 1 1 25 25 GLN H H 1 8.927 0.009 11 1 . . . . 25 Q H . 17785 1 65 . 1 1 25 25 GLN C C 13 176.212 0.020 3 1 . . . . 25 Q C . 17785 1 66 . 1 1 25 25 GLN CA C 13 55.552 0.113 6 1 . . . . 25 Q CA . 17785 1 67 . 1 1 25 25 GLN CB C 13 30.541 0.055 3 1 . . . . 25 Q CB . 17785 1 68 . 1 1 25 25 GLN N N 15 116.155 0.013 11 1 . . . . 25 Q N . 17785 1 69 . 1 1 26 26 ASN H H 1 8.031 0.003 13 1 . . . . 26 N H . 17785 1 70 . 1 1 26 26 ASN C C 13 174.085 0.010 3 1 . . . . 26 N C . 17785 1 71 . 1 1 26 26 ASN CA C 13 54.717 0.091 6 1 . . . . 26 N CA . 17785 1 72 . 1 1 26 26 ASN CB C 13 37.492 0.067 2 1 . . . . 26 N CB . 17785 1 73 . 1 1 26 26 ASN N N 15 116.828 0.013 13 1 . . . . 26 N N . 17785 1 74 . 1 1 27 27 HIS H H 1 6.708 0.005 10 1 . . . . 27 H H . 17785 1 75 . 1 1 27 27 HIS C C 13 172.345 0.000 3 1 . . . . 27 H C . 17785 1 76 . 1 1 27 27 HIS CA C 13 54.647 0.015 4 1 . . . . 27 H CA . 17785 1 77 . 1 1 27 27 HIS CB C 13 32.097 0.029 3 1 . . . . 27 H CB . 17785 1 78 . 1 1 27 27 HIS N N 15 110.906 0.019 10 1 . . . . 27 H N . 17785 1 79 . 1 1 28 28 PHE H H 1 8.629 0.004 13 1 . . . . 28 F H . 17785 1 80 . 1 1 28 28 PHE C C 13 174.489 0.000 1 1 . . . . 28 F C . 17785 1 81 . 1 1 28 28 PHE CA C 13 55.828 0.026 2 1 . . . . 28 F CA . 17785 1 82 . 1 1 28 28 PHE CB C 13 40.262 0.000 1 1 . . . . 28 F CB . 17785 1 83 . 1 1 28 28 PHE N N 15 122.837 0.018 13 1 . . . . 28 F N . 17785 1 84 . 1 1 31 31 GLU H H 1 8.244 0.000 0 1 . . . . 31 E H . 17785 1 85 . 1 1 31 31 GLU N N 15 120.979 0.000 0 1 . . . . 31 E N . 17785 1 86 . 1 1 32 32 TYR H H 1 8.198 0.000 0 1 . . . . 32 Y H . 17785 1 87 . 1 1 32 32 TYR N N 15 121.572 0.000 0 1 . . . . 32 Y N . 17785 1 88 . 1 1 42 42 LYS H H 1 8.893 0.000 0 1 . . . . 42 K H . 17785 1 89 . 1 1 42 42 LYS C C 13 173.631 0.004 2 1 . . . . 42 K C . 17785 1 90 . 1 1 42 42 LYS CA C 13 55.847 0.100 4 1 . . . . 42 K CA . 17785 1 91 . 1 1 42 42 LYS CB C 13 37.993 0.000 2 1 . . . . 42 K CB . 17785 1 92 . 1 1 42 42 LYS N N 15 128.721 0.000 0 1 . . . . 42 K N . 17785 1 93 . 1 1 43 43 GLN H H 1 8.888 0.004 13 1 . . . . 43 Q H . 17785 1 94 . 1 1 43 43 GLN C C 13 175.218 0.004 3 1 . . . . 43 Q C . 17785 1 95 . 1 1 43 43 GLN CA C 13 55.662 0.084 6 1 . . . . 43 Q CA . 17785 1 96 . 1 1 43 43 GLN CB C 13 29.978 0.025 3 1 . . . . 43 Q CB . 17785 1 97 . 1 1 43 43 GLN N N 15 129.038 0.047 13 1 . . . . 43 Q N . 17785 1 98 . 1 1 44 44 VAL H H 1 9.054 0.004 14 1 . . . . 44 V H . 17785 1 99 . 1 1 44 44 VAL C C 13 173.081 0.006 3 1 . . . . 44 V C . 17785 1 100 . 1 1 44 44 VAL CA C 13 59.976 0.096 7 1 . . . . 44 V CA . 17785 1 101 . 1 1 44 44 VAL CB C 13 36.131 0.053 3 1 . . . . 44 V CB . 17785 1 102 . 1 1 44 44 VAL N N 15 121.712 0.097 14 1 . . . . 44 V N . 17785 1 103 . 1 1 45 45 VAL H H 1 8.138 0.002 13 1 . . . . 45 V H . 17785 1 104 . 1 1 45 45 VAL C C 13 175.636 0.012 3 1 . . . . 45 V C . 17785 1 105 . 1 1 45 45 VAL CA C 13 62.055 0.083 6 1 . . . . 45 V CA . 17785 1 106 . 1 1 45 45 VAL CB C 13 32.213 0.074 3 1 . . . . 45 V CB . 17785 1 107 . 1 1 45 45 VAL N N 15 122.464 0.012 13 1 . . . . 45 V N . 17785 1 108 . 1 1 46 46 ILE H H 1 8.359 0.002 13 1 . . . . 46 I H . 17785 1 109 . 1 1 46 46 ILE C C 13 176.395 0.021 3 1 . . . . 46 I C . 17785 1 110 . 1 1 46 46 ILE CA C 13 60.599 0.097 6 1 . . . . 46 I CA . 17785 1 111 . 1 1 46 46 ILE CB C 13 39.786 0.134 5 1 . . . . 46 I CB . 17785 1 112 . 1 1 46 46 ILE N N 15 126.412 0.073 13 1 . . . . 46 I N . 17785 1 113 . 1 1 47 47 ASP H H 1 9.496 0.003 14 1 . . . . 47 D H . 17785 1 114 . 1 1 47 47 ASP C C 13 176.134 0.007 2 1 . . . . 47 D C . 17785 1 115 . 1 1 47 47 ASP CA C 13 55.555 0.085 6 1 . . . . 47 D CA . 17785 1 116 . 1 1 47 47 ASP CB C 13 39.618 0.036 3 1 . . . . 47 D CB . 17785 1 117 . 1 1 47 47 ASP N N 15 130.015 0.084 14 1 . . . . 47 D N . 17785 1 118 . 1 1 48 48 GLY H H 1 8.260 0.005 12 1 . . . . 48 G H . 17785 1 119 . 1 1 48 48 GLY C C 13 173.029 0.015 3 1 . . . . 48 G C . 17785 1 120 . 1 1 48 48 GLY CA C 13 45.461 0.072 7 1 . . . . 48 G CA . 17785 1 121 . 1 1 48 48 GLY N N 15 133.870 0.044 12 1 . . . . 48 G N . 17785 1 122 . 1 1 49 49 GLU H H 1 7.746 0.009 15 1 . . . . 49 E H . 17785 1 123 . 1 1 49 49 GLU C C 13 175.686 0.064 4 1 . . . . 49 E C . 17785 1 124 . 1 1 49 49 GLU CA C 13 54.789 0.082 7 1 . . . . 49 E CA . 17785 1 125 . 1 1 49 49 GLU CB C 13 31.909 0.104 3 1 . . . . 49 E CB . 17785 1 126 . 1 1 49 49 GLU N N 15 123.065 0.077 15 1 . . . . 49 E N . 17785 1 127 . 1 1 50 50 THR H H 1 9.094 0.004 13 1 . . . . 50 T H . 17785 1 128 . 1 1 50 50 THR C C 13 173.736 0.021 2 1 . . . . 50 T C . 17785 1 129 . 1 1 50 50 THR CA C 13 64.521 0.121 5 1 . . . . 50 T CA . 17785 1 130 . 1 1 50 50 THR CB C 13 68.233 0.132 3 1 . . . . 50 T CB . 17785 1 131 . 1 1 50 50 THR N N 15 125.451 0.054 13 1 . . . . 50 T N . 17785 1 132 . 1 1 51 51 CYS H H 1 9.309 0.002 11 1 . . . . 51 C H . 17785 1 133 . 1 1 51 51 CYS C C 13 171.979 0.016 3 1 . . . . 51 C C . 17785 1 134 . 1 1 51 51 CYS CA C 13 57.775 0.083 6 1 . . . . 51 C CA . 17785 1 135 . 1 1 51 51 CYS CB C 13 30.279 0.056 2 1 . . . . 51 C CB . 17785 1 136 . 1 1 51 51 CYS N N 15 127.370 0.021 11 1 . . . . 51 C N . 17785 1 137 . 1 1 52 52 LEU H H 1 8.630 0.004 12 1 . . . . 52 L H . 17785 1 138 . 1 1 52 52 LEU C C 13 174.804 0.002 2 1 . . . . 52 L C . 17785 1 139 . 1 1 52 52 LEU CA C 13 54.041 0.061 6 1 . . . . 52 L CA . 17785 1 140 . 1 1 52 52 LEU CB C 13 42.493 0.305 3 1 . . . . 52 L CB . 17785 1 141 . 1 1 52 52 LEU N N 15 125.574 0.051 12 1 . . . . 52 L N . 17785 1 142 . 1 1 53 53 LEU H H 1 9.174 0.001 8 1 . . . . 53 L H . 17785 1 143 . 1 1 53 53 LEU N N 15 124.716 0.009 8 1 . . . . 53 L N . 17785 1 144 . 1 1 65 65 SER C C 13 176.659 0.047 2 1 . . . . 65 S C . 17785 1 145 . 1 1 65 65 SER CA C 13 57.114 0.072 4 1 . . . . 65 S CA . 17785 1 146 . 1 1 66 66 ALA H H 1 8.303 0.003 13 1 . . . . 66 A H . 17785 1 147 . 1 1 66 66 ALA C C 13 176.664 0.009 3 1 . . . . 66 A C . 17785 1 148 . 1 1 66 66 ALA CA C 13 52.754 0.062 6 1 . . . . 66 A CA . 17785 1 149 . 1 1 66 66 ALA CB C 13 19.498 0.101 3 1 . . . . 66 A CB . 17785 1 150 . 1 1 66 66 ALA N N 15 123.922 0.026 13 1 . . . . 66 A N . 17785 1 151 . 1 1 67 67 MET H H 1 7.849 0.002 12 1 . . . . 67 M H . 17785 1 152 . 1 1 67 67 MET CA C 13 58.261 0.060 2 1 . . . . 67 M CA . 17785 1 153 . 1 1 67 67 MET CB C 13 33.806 0.000 1 1 . . . . 67 M CB . 17785 1 154 . 1 1 67 67 MET N N 15 125.444 0.018 12 1 . . . . 67 M N . 17785 1 155 . 1 1 73 73 ARG C C 13 178.175 0.000 1 1 . . . . 73 R C . 17785 1 156 . 1 1 73 73 ARG CA C 13 59.910 0.064 3 1 . . . . 73 R CA . 17785 1 157 . 1 1 73 73 ARG CB C 13 30.677 0.000 1 1 . . . . 73 R CB . 17785 1 158 . 1 1 74 74 THR H H 1 7.632 0.005 10 1 . . . . 74 T H . 17785 1 159 . 1 1 74 74 THR C C 13 175.839 0.025 2 1 . . . . 74 T C . 17785 1 160 . 1 1 74 74 THR CA C 13 63.505 0.168 6 1 . . . . 74 T CA . 17785 1 161 . 1 1 74 74 THR CB C 13 69.674 0.047 3 1 . . . . 74 T CB . 17785 1 162 . 1 1 74 74 THR N N 15 108.646 0.024 10 1 . . . . 74 T N . 17785 1 163 . 1 1 75 75 GLY H H 1 7.836 0.003 11 1 . . . . 75 G H . 17785 1 164 . 1 1 75 75 GLY C C 13 172.336 0.006 3 1 . . . . 75 G C . 17785 1 165 . 1 1 75 75 GLY CA C 13 46.853 0.011 6 1 . . . . 75 G CA . 17785 1 166 . 1 1 75 75 GLY N N 15 107.853 0.010 11 1 . . . . 75 G N . 17785 1 167 . 1 1 76 76 GLU H H 1 8.629 0.011 9 1 . . . . 76 E H . 17785 1 168 . 1 1 76 76 GLU C C 13 176.518 0.000 2 1 . . . . 76 E C . 17785 1 169 . 1 1 76 76 GLU CA C 13 56.856 0.153 5 1 . . . . 76 E CA . 17785 1 170 . 1 1 76 76 GLU CB C 13 32.388 0.135 2 1 . . . . 76 E CB . 17785 1 171 . 1 1 76 76 GLU N N 15 120.625 0.062 9 1 . . . . 76 E N . 17785 1 172 . 1 1 77 77 GLY H H 1 7.203 0.003 11 1 . . . . 77 G H . 17785 1 173 . 1 1 77 77 GLY C C 13 170.739 0.002 3 1 . . . . 77 G C . 17785 1 174 . 1 1 77 77 GLY CA C 13 45.651 0.136 6 1 . . . . 77 G CA . 17785 1 175 . 1 1 77 77 GLY N N 15 131.672 0.025 11 1 . . . . 77 G N . 17785 1 176 . 1 1 78 78 PHE H H 1 8.175 0.004 11 1 . . . . 78 F H . 17785 1 177 . 1 1 78 78 PHE C C 13 173.563 0.008 3 1 . . . . 78 F C . 17785 1 178 . 1 1 78 78 PHE CA C 13 57.351 0.081 6 1 . . . . 78 F CA . 17785 1 179 . 1 1 78 78 PHE CB C 13 42.860 0.047 2 1 . . . . 78 F CB . 17785 1 180 . 1 1 78 78 PHE N N 15 121.036 0.029 11 1 . . . . 78 F N . 17785 1 181 . 1 1 79 79 LEU H H 1 9.257 0.002 10 1 . . . . 79 L H . 17785 1 182 . 1 1 79 79 LEU C C 13 174.597 0.017 2 1 . . . . 79 L C . 17785 1 183 . 1 1 79 79 LEU CA C 13 54.214 0.025 5 1 . . . . 79 L CA . 17785 1 184 . 1 1 79 79 LEU CB C 13 43.037 0.092 3 1 . . . . 79 L CB . 17785 1 185 . 1 1 79 79 LEU N N 15 127.499 0.026 10 1 . . . . 79 L N . 17785 1 186 . 1 1 80 80 CYS H H 1 8.784 0.004 13 1 . . . . 80 C H . 17785 1 187 . 1 1 80 80 CYS C C 13 172.746 0.005 3 1 . . . . 80 C C . 17785 1 188 . 1 1 80 80 CYS CA C 13 58.140 0.044 6 1 . . . . 80 C CA . 17785 1 189 . 1 1 80 80 CYS CB C 13 27.545 0.049 3 1 . . . . 80 C CB . 17785 1 190 . 1 1 80 80 CYS N N 15 124.962 0.016 13 1 . . . . 80 C N . 17785 1 191 . 1 1 81 81 VAL H H 1 9.087 0.005 13 1 . . . . 81 V H . 17785 1 192 . 1 1 81 81 VAL C C 13 175.076 0.005 3 1 . . . . 81 V C . 17785 1 193 . 1 1 81 81 VAL CA C 13 61.709 0.083 6 1 . . . . 81 V CA . 17785 1 194 . 1 1 81 81 VAL CB C 13 33.474 0.098 3 1 . . . . 81 V CB . 17785 1 195 . 1 1 81 81 VAL N N 15 126.362 0.028 13 1 . . . . 81 V N . 17785 1 196 . 1 1 82 82 PHE H H 1 9.315 0.004 13 1 . . . . 82 F H . 17785 1 197 . 1 1 82 82 PHE C C 13 171.227 0.002 3 1 . . . . 82 F C . 17785 1 198 . 1 1 82 82 PHE CA C 13 55.565 0.074 6 1 . . . . 82 F CA . 17785 1 199 . 1 1 82 82 PHE CB C 13 40.797 0.191 3 1 . . . . 82 F CB . 17785 1 200 . 1 1 82 82 PHE N N 15 123.749 0.016 13 1 . . . . 82 F N . 17785 1 201 . 1 1 83 83 ALA H H 1 8.773 0.005 13 1 . . . . 83 A H . 17785 1 202 . 1 1 83 83 ALA C C 13 179.212 0.008 3 1 . . . . 83 A C . 17785 1 203 . 1 1 83 83 ALA CA C 13 50.057 0.055 6 1 . . . . 83 A CA . 17785 1 204 . 1 1 83 83 ALA CB C 13 21.706 0.004 3 1 . . . . 83 A CB . 17785 1 205 . 1 1 83 83 ALA N N 15 121.545 0.023 13 1 . . . . 83 A N . 17785 1 206 . 1 1 84 84 ILE H H 1 8.502 0.004 13 1 . . . . 84 I H . 17785 1 207 . 1 1 84 84 ILE C C 13 174.033 0.028 3 1 . . . . 84 I C . 17785 1 208 . 1 1 84 84 ILE CA C 13 63.650 0.087 6 1 . . . . 84 I CA . 17785 1 209 . 1 1 84 84 ILE CB C 13 38.243 0.155 3 1 . . . . 84 I CB . 17785 1 210 . 1 1 84 84 ILE N N 15 113.652 0.020 13 1 . . . . 84 I N . 17785 1 211 . 1 1 85 85 ASN H H 1 7.911 0.002 12 1 . . . . 85 N H . 17785 1 212 . 1 1 85 85 ASN C C 13 174.670 0.009 3 1 . . . . 85 N C . 17785 1 213 . 1 1 85 85 ASN CA C 13 52.494 0.076 5 1 . . . . 85 N CA . 17785 1 214 . 1 1 85 85 ASN CB C 13 38.037 0.000 2 1 . . . . 85 N CB . 17785 1 215 . 1 1 85 85 ASN N N 15 116.947 0.007 12 1 . . . . 85 N N . 17785 1 216 . 1 1 86 86 ASN H H 1 7.870 0.003 12 1 . . . . 86 N H . 17785 1 217 . 1 1 86 86 ASN C C 13 175.195 0.010 2 1 . . . . 86 N C . 17785 1 218 . 1 1 86 86 ASN CA C 13 52.217 0.200 5 1 . . . . 86 N CA . 17785 1 219 . 1 1 86 86 ASN CB C 13 39.185 0.043 3 1 . . . . 86 N CB . 17785 1 220 . 1 1 86 86 ASN N N 15 119.032 0.017 12 1 . . . . 86 N N . 17785 1 221 . 1 1 87 87 THR H H 1 9.248 0.006 9 1 . . . . 87 T H . 17785 1 222 . 1 1 87 87 THR C C 13 176.146 0.000 1 1 . . . . 87 T C . 17785 1 223 . 1 1 87 87 THR CA C 13 67.146 0.048 6 1 . . . . 87 T CA . 17785 1 224 . 1 1 87 87 THR CB C 13 68.726 0.076 2 1 . . . . 87 T CB . 17785 1 225 . 1 1 87 87 THR N N 15 124.350 0.029 9 1 . . . . 87 T N . 17785 1 226 . 1 1 88 88 LYS H H 1 8.435 0.003 12 1 . . . . 88 K H . 17785 1 227 . 1 1 88 88 LYS C C 13 178.099 0.018 3 1 . . . . 88 K C . 17785 1 228 . 1 1 88 88 LYS CA C 13 59.867 0.111 6 1 . . . . 88 K CA . 17785 1 229 . 1 1 88 88 LYS CB C 13 31.393 0.097 3 1 . . . . 88 K CB . 17785 1 230 . 1 1 88 88 LYS N N 15 124.281 0.020 12 1 . . . . 88 K N . 17785 1 231 . 1 1 89 89 SER H H 1 7.989 0.003 13 1 . . . . 89 S H . 17785 1 232 . 1 1 89 89 SER C C 13 175.786 0.002 2 1 . . . . 89 S C . 17785 1 233 . 1 1 89 89 SER CA C 13 61.974 0.059 5 1 . . . . 89 S CA . 17785 1 234 . 1 1 89 89 SER CB C 13 63.892 0.088 3 1 . . . . 89 S CB . 17785 1 235 . 1 1 89 89 SER N N 15 114.526 0.022 13 1 . . . . 89 S N . 17785 1 236 . 1 1 90 90 PHE H H 1 7.450 0.003 11 1 . . . . 90 F H . 17785 1 237 . 1 1 90 90 PHE C C 13 177.202 0.010 3 1 . . . . 90 F C . 17785 1 238 . 1 1 90 90 PHE CA C 13 60.228 0.053 5 1 . . . . 90 F CA . 17785 1 239 . 1 1 90 90 PHE CB C 13 40.148 0.040 3 1 . . . . 90 F CB . 17785 1 240 . 1 1 90 90 PHE N N 15 124.962 0.022 11 1 . . . . 90 F N . 17785 1 241 . 1 1 91 91 GLU H H 1 8.409 0.003 13 1 . . . . 91 E H . 17785 1 242 . 1 1 91 91 GLU C C 13 179.438 0.012 3 1 . . . . 91 E C . 17785 1 243 . 1 1 91 91 GLU CA C 13 59.496 0.083 7 1 . . . . 91 E CA . 17785 1 244 . 1 1 91 91 GLU CB C 13 29.329 0.123 3 1 . . . . 91 E CB . 17785 1 245 . 1 1 91 91 GLU N N 15 121.771 0.019 13 1 . . . . 91 E N . 17785 1 246 . 1 1 92 92 ASP H H 1 8.534 0.005 13 1 . . . . 92 D H . 17785 1 247 . 1 1 92 92 ASP C C 13 178.052 0.005 2 1 . . . . 92 D C . 17785 1 248 . 1 1 92 92 ASP CA C 13 56.563 0.045 6 1 . . . . 92 D CA . 17785 1 249 . 1 1 92 92 ASP CB C 13 41.087 0.041 3 1 . . . . 92 D CB . 17785 1 250 . 1 1 92 92 ASP N N 15 117.122 0.016 13 1 . . . . 92 D N . 17785 1 251 . 1 1 93 93 ILE H H 1 7.624 0.003 12 1 . . . . 93 I H . 17785 1 252 . 1 1 93 93 ILE C C 13 177.731 0.013 3 1 . . . . 93 I C . 17785 1 253 . 1 1 93 93 ILE CA C 13 62.770 0.130 5 1 . . . . 93 I CA . 17785 1 254 . 1 1 93 93 ILE CB C 13 34.512 0.232 2 1 . . . . 93 I CB . 17785 1 255 . 1 1 93 93 ILE N N 15 120.868 0.024 12 1 . . . . 93 I N . 17785 1 256 . 1 1 94 94 HIS H H 1 7.938 0.008 11 1 . . . . 94 H H . 17785 1 257 . 1 1 94 94 HIS C C 13 177.003 0.020 3 1 . . . . 94 H C . 17785 1 258 . 1 1 94 94 HIS CA C 13 59.814 0.050 6 1 . . . . 94 H CA . 17785 1 259 . 1 1 94 94 HIS CB C 13 29.370 0.035 2 1 . . . . 94 H CB . 17785 1 260 . 1 1 94 94 HIS N N 15 116.521 0.033 11 1 . . . . 94 H N . 17785 1 261 . 1 1 95 95 HIS H H 1 7.266 0.004 12 1 . . . . 95 H H . 17785 1 262 . 1 1 95 95 HIS C C 13 177.980 0.006 3 1 . . . . 95 H C . 17785 1 263 . 1 1 95 95 HIS CA C 13 58.435 0.040 6 1 . . . . 95 H CA . 17785 1 264 . 1 1 95 95 HIS CB C 13 28.650 0.130 3 1 . . . . 95 H CB . 17785 1 265 . 1 1 95 95 HIS N N 15 116.916 0.010 12 1 . . . . 95 H N . 17785 1 266 . 1 1 96 96 TYR H H 1 7.707 0.003 13 1 . . . . 96 Y H . 17785 1 267 . 1 1 96 96 TYR C C 13 177.447 0.009 2 1 . . . . 96 Y C . 17785 1 268 . 1 1 96 96 TYR CA C 13 63.537 0.127 5 1 . . . . 96 Y CA . 17785 1 269 . 1 1 96 96 TYR CB C 13 38.056 0.180 3 1 . . . . 96 Y CB . 17785 1 270 . 1 1 96 96 TYR N N 15 119.045 0.012 13 1 . . . . 96 Y N . 17785 1 271 . 1 1 97 97 ARG H H 1 8.377 0.001 11 1 . . . . 97 R H . 17785 1 272 . 1 1 97 97 ARG C C 13 177.380 0.021 3 1 . . . . 97 R C . 17785 1 273 . 1 1 97 97 ARG CA C 13 60.279 0.053 5 1 . . . . 97 R CA . 17785 1 274 . 1 1 97 97 ARG CB C 13 28.983 0.055 2 1 . . . . 97 R CB . 17785 1 275 . 1 1 97 97 ARG N N 15 118.185 0.006 11 1 . . . . 97 R N . 17785 1 276 . 1 1 98 98 GLU H H 1 7.853 0.002 11 1 . . . . 98 E H . 17785 1 277 . 1 1 98 98 GLU C C 13 178.818 0.008 3 1 . . . . 98 E C . 17785 1 278 . 1 1 98 98 GLU CA C 13 59.423 0.101 6 1 . . . . 98 E CA . 17785 1 279 . 1 1 98 98 GLU CB C 13 29.217 0.139 3 1 . . . . 98 E CB . 17785 1 280 . 1 1 98 98 GLU N N 15 116.880 0.015 11 1 . . . . 98 E N . 17785 1 281 . 1 1 99 99 GLN H H 1 7.853 0.002 13 1 . . . . 99 Q H . 17785 1 282 . 1 1 99 99 GLN C C 13 177.474 0.006 3 1 . . . . 99 Q C . 17785 1 283 . 1 1 99 99 GLN CA C 13 59.361 0.066 5 1 . . . . 99 Q CA . 17785 1 284 . 1 1 99 99 GLN CB C 13 28.287 0.058 3 1 . . . . 99 Q CB . 17785 1 285 . 1 1 99 99 GLN N N 15 119.941 0.019 13 1 . . . . 99 Q N . 17785 1 286 . 1 1 100 100 ILE H H 1 8.043 0.006 12 1 . . . . 100 I H . 17785 1 287 . 1 1 100 100 ILE C C 13 177.217 0.005 3 1 . . . . 100 I C . 17785 1 288 . 1 1 100 100 ILE CA C 13 66.039 0.163 6 1 . . . . 100 I CA . 17785 1 289 . 1 1 100 100 ILE CB C 13 38.179 0.164 3 1 . . . . 100 I CB . 17785 1 290 . 1 1 100 100 ILE N N 15 119.957 0.011 12 1 . . . . 100 I N . 17785 1 291 . 1 1 101 101 LYS H H 1 7.762 0.003 13 1 . . . . 101 K H . 17785 1 292 . 1 1 101 101 LYS C C 13 179.295 0.115 4 1 . . . . 101 K C . 17785 1 293 . 1 1 101 101 LYS CA C 13 60.012 0.071 5 1 . . . . 101 K CA . 17785 1 294 . 1 1 101 101 LYS CB C 13 32.404 0.154 3 1 . . . . 101 K CB . 17785 1 295 . 1 1 101 101 LYS N N 15 117.199 0.019 13 1 . . . . 101 K N . 17785 1 296 . 1 1 102 102 ARG H H 1 7.710 0.004 12 1 . . . . 102 R H . 17785 1 297 . 1 1 102 102 ARG C C 13 179.461 0.000 1 1 . . . . 102 R C . 17785 1 298 . 1 1 102 102 ARG CA C 13 59.299 0.090 5 1 . . . . 102 R CA . 17785 1 299 . 1 1 102 102 ARG CB C 13 30.124 0.071 2 1 . . . . 102 R CB . 17785 1 300 . 1 1 102 102 ARG N N 15 118.175 0.015 12 1 . . . . 102 R N . 17785 1 301 . 1 1 103 103 VAL H H 1 8.282 0.006 10 1 . . . . 103 V H . 17785 1 302 . 1 1 103 103 VAL C C 13 177.937 0.009 2 1 . . . . 103 V C . 17785 1 303 . 1 1 103 103 VAL CA C 13 65.815 0.134 6 1 . . . . 103 V CA . 17785 1 304 . 1 1 103 103 VAL CB C 13 31.521 0.085 3 1 . . . . 103 V CB . 17785 1 305 . 1 1 103 103 VAL N N 15 118.663 0.021 10 1 . . . . 103 V N . 17785 1 306 . 1 1 104 104 LYS H H 1 8.116 0.004 12 1 . . . . 104 K H . 17785 1 307 . 1 1 104 104 LYS C C 13 175.887 0.001 2 1 . . . . 104 K C . 17785 1 308 . 1 1 104 104 LYS CA C 13 55.571 0.024 5 1 . . . . 104 K CA . 17785 1 309 . 1 1 104 104 LYS CB C 13 31.102 0.093 3 1 . . . . 104 K CB . 17785 1 310 . 1 1 104 104 LYS N N 15 116.244 0.018 12 1 . . . . 104 K N . 17785 1 311 . 1 1 105 105 ASP H H 1 7.942 0.002 11 1 . . . . 105 D H . 17785 1 312 . 1 1 105 105 ASP C C 13 174.569 0.018 3 1 . . . . 105 D C . 17785 1 313 . 1 1 105 105 ASP CA C 13 54.796 0.065 6 1 . . . . 105 D CA . 17785 1 314 . 1 1 105 105 ASP CB C 13 39.694 0.100 3 1 . . . . 105 D CB . 17785 1 315 . 1 1 105 105 ASP N N 15 120.853 0.023 11 1 . . . . 105 D N . 17785 1 316 . 1 1 106 106 SER H H 1 7.583 0.004 13 1 . . . . 106 S H . 17785 1 317 . 1 1 106 106 SER C C 13 173.274 0.018 3 1 . . . . 106 S C . 17785 1 318 . 1 1 106 106 SER CA C 13 57.308 0.084 5 1 . . . . 106 S CA . 17785 1 319 . 1 1 106 106 SER CB C 13 65.331 0.077 3 1 . . . . 106 S CB . 17785 1 320 . 1 1 106 106 SER N N 15 109.276 0.004 13 1 . . . . 106 S N . 17785 1 321 . 1 1 107 107 GLU H H 1 8.423 0.002 12 1 . . . . 107 E H . 17785 1 322 . 1 1 107 107 GLU CA C 13 54.457 1.585 3 1 . . . . 107 E CA . 17785 1 323 . 1 1 107 107 GLU CB C 13 30.429 0.000 1 1 . . . . 107 E CB . 17785 1 324 . 1 1 107 107 GLU N N 15 121.360 0.056 12 1 . . . . 107 E N . 17785 1 325 . 1 1 110 110 PRO C C 13 175.913 0.005 2 1 . . . . 110 P C . 17785 1 326 . 1 1 110 110 PRO CA C 13 63.937 0.026 4 1 . . . . 110 P CA . 17785 1 327 . 1 1 110 110 PRO CB C 13 32.304 0.095 2 1 . . . . 110 P CB . 17785 1 328 . 1 1 111 111 MET H H 1 8.308 0.005 13 1 . . . . 111 M H . 17785 1 329 . 1 1 111 111 MET C C 13 173.586 0.014 3 1 . . . . 111 M C . 17785 1 330 . 1 1 111 111 MET CA C 13 55.515 0.030 6 1 . . . . 111 M CA . 17785 1 331 . 1 1 111 111 MET CB C 13 38.046 0.056 3 1 . . . . 111 M CB . 17785 1 332 . 1 1 111 111 MET N N 15 123.135 0.013 13 1 . . . . 111 M N . 17785 1 333 . 1 1 112 112 VAL H H 1 8.102 0.002 13 1 . . . . 112 V H . 17785 1 334 . 1 1 112 112 VAL C C 13 173.210 0.015 3 1 . . . . 112 V C . 17785 1 335 . 1 1 112 112 VAL CA C 13 61.427 0.074 6 1 . . . . 112 V CA . 17785 1 336 . 1 1 112 112 VAL CB C 13 37.360 0.097 3 1 . . . . 112 V CB . 17785 1 337 . 1 1 112 112 VAL N N 15 118.309 0.030 13 1 . . . . 112 V N . 17785 1 338 . 1 1 113 113 LEU H H 1 8.965 0.003 13 1 . . . . 113 L H . 17785 1 339 . 1 1 113 113 LEU C C 13 173.619 0.018 3 1 . . . . 113 L C . 17785 1 340 . 1 1 113 113 LEU CA C 13 54.232 0.047 6 1 . . . . 113 L CA . 17785 1 341 . 1 1 113 113 LEU CB C 13 44.086 0.032 3 1 . . . . 113 L CB . 17785 1 342 . 1 1 113 113 LEU N N 15 128.971 0.032 13 1 . . . . 113 L N . 17785 1 343 . 1 1 114 114 VAL H H 1 9.219 0.003 13 1 . . . . 114 V H . 17785 1 344 . 1 1 114 114 VAL C C 13 173.839 0.007 3 1 . . . . 114 V C . 17785 1 345 . 1 1 114 114 VAL CA C 13 60.404 0.050 6 1 . . . . 114 V CA . 17785 1 346 . 1 1 114 114 VAL CB C 13 35.170 0.037 3 1 . . . . 114 V CB . 17785 1 347 . 1 1 114 114 VAL N N 15 128.069 0.018 13 1 . . . . 114 V N . 17785 1 348 . 1 1 115 115 GLY H H 1 8.211 0.002 12 1 . . . . 115 G H . 17785 1 349 . 1 1 115 115 GLY C C 13 170.985 0.005 2 1 . . . . 115 G C . 17785 1 350 . 1 1 115 115 GLY CA C 13 45.884 0.134 6 1 . . . . 115 G CA . 17785 1 351 . 1 1 115 115 GLY N N 15 113.487 0.009 12 1 . . . . 115 G N . 17785 1 352 . 1 1 116 116 ASN H H 1 8.810 0.002 10 1 . . . . 116 N H . 17785 1 353 . 1 1 116 116 ASN C C 13 174.596 0.009 3 1 . . . . 116 N C . 17785 1 354 . 1 1 116 116 ASN CA C 13 51.967 0.115 6 1 . . . . 116 N CA . 17785 1 355 . 1 1 116 116 ASN CB C 13 41.429 0.083 3 1 . . . . 116 N CB . 17785 1 356 . 1 1 116 116 ASN N N 15 121.463 0.025 10 1 . . . . 116 N N . 17785 1 357 . 1 1 117 117 LYS H H 1 7.322 0.003 13 1 . . . . 117 K H . 17785 1 358 . 1 1 117 117 LYS C C 13 177.291 0.009 3 1 . . . . 117 K C . 17785 1 359 . 1 1 117 117 LYS CA C 13 57.793 0.076 5 1 . . . . 117 K CA . 17785 1 360 . 1 1 117 117 LYS CB C 13 29.702 0.232 3 1 . . . . 117 K CB . 17785 1 361 . 1 1 117 117 LYS N N 15 111.981 0.016 13 1 . . . . 117 K N . 17785 1 362 . 1 1 118 118 CYS H H 1 8.646 0.003 12 1 . . . . 118 C H . 17785 1 363 . 1 1 118 118 CYS C C 13 173.208 0.012 3 1 . . . . 118 C C . 17785 1 364 . 1 1 118 118 CYS CA C 13 61.670 0.141 6 1 . . . . 118 C CA . 17785 1 365 . 1 1 118 118 CYS CB C 13 26.566 0.058 3 1 . . . . 118 C CB . 17785 1 366 . 1 1 118 118 CYS N N 15 114.021 0.011 12 1 . . . . 118 C N . 17785 1 367 . 1 1 119 119 ASP H H 1 8.570 0.006 13 1 . . . . 119 D H . 17785 1 368 . 1 1 119 119 ASP C C 13 175.561 0.000 3 1 . . . . 119 D C . 17785 1 369 . 1 1 119 119 ASP CA C 13 54.293 0.095 5 1 . . . . 119 D CA . 17785 1 370 . 1 1 119 119 ASP CB C 13 41.649 0.040 3 1 . . . . 119 D CB . 17785 1 371 . 1 1 119 119 ASP N N 15 116.832 0.010 13 1 . . . . 119 D N . 17785 1 372 . 1 1 120 120 LEU H H 1 7.813 0.002 11 1 . . . . 120 L H . 17785 1 373 . 1 1 120 120 LEU C C 13 176.201 0.000 1 1 . . . . 120 L C . 17785 1 374 . 1 1 120 120 LEU CA C 13 53.459 0.050 2 1 . . . . 120 L CA . 17785 1 375 . 1 1 120 120 LEU N N 15 121.621 0.015 11 1 . . . . 120 L N . 17785 1 376 . 1 1 121 121 PRO C C 13 176.966 0.007 2 1 . . . . 121 P C . 17785 1 377 . 1 1 121 121 PRO CA C 13 63.654 0.116 4 1 . . . . 121 P CA . 17785 1 378 . 1 1 121 121 PRO CB C 13 31.699 0.145 2 1 . . . . 121 P CB . 17785 1 379 . 1 1 122 122 SER H H 1 7.269 0.003 13 1 . . . . 122 S H . 17785 1 380 . 1 1 122 122 SER C C 13 172.675 0.008 3 1 . . . . 122 S C . 17785 1 381 . 1 1 122 122 SER CA C 13 56.696 0.097 6 1 . . . . 122 S CA . 17785 1 382 . 1 1 122 122 SER CB C 13 62.686 0.089 3 1 . . . . 122 S CB . 17785 1 383 . 1 1 122 122 SER N N 15 113.220 0.014 13 1 . . . . 122 S N . 17785 1 384 . 1 1 123 123 ARG H H 1 7.842 0.002 12 1 . . . . 123 R H . 17785 1 385 . 1 1 123 123 ARG C C 13 176.064 0.004 3 1 . . . . 123 R C . 17785 1 386 . 1 1 123 123 ARG CA C 13 56.206 0.176 5 1 . . . . 123 R CA . 17785 1 387 . 1 1 123 123 ARG CB C 13 32.560 0.155 3 1 . . . . 123 R CB . 17785 1 388 . 1 1 123 123 ARG N N 15 120.429 0.007 12 1 . . . . 123 R N . 17785 1 389 . 1 1 124 124 THR H H 1 9.082 0.003 13 1 . . . . 124 T H . 17785 1 390 . 1 1 124 124 THR C C 13 174.339 0.012 3 1 . . . . 124 T C . 17785 1 391 . 1 1 124 124 THR CA C 13 62.161 0.052 6 1 . . . . 124 T CA . 17785 1 392 . 1 1 124 124 THR CB C 13 68.627 1.256 4 1 . . . . 124 T CB . 17785 1 393 . 1 1 124 124 THR N N 15 114.655 0.010 13 1 . . . . 124 T N . 17785 1 394 . 1 1 125 125 VAL H H 1 7.566 0.002 14 1 . . . . 125 V H . 17785 1 395 . 1 1 125 125 VAL C C 13 175.018 0.002 3 1 . . . . 125 V C . 17785 1 396 . 1 1 125 125 VAL CA C 13 61.847 0.103 6 1 . . . . 125 V CA . 17785 1 397 . 1 1 125 125 VAL CB C 13 33.126 0.051 3 1 . . . . 125 V CB . 17785 1 398 . 1 1 125 125 VAL N N 15 124.162 0.007 14 1 . . . . 125 V N . 17785 1 399 . 1 1 126 126 ASP H H 1 8.587 0.002 13 1 . . . . 126 D H . 17785 1 400 . 1 1 126 126 ASP C C 13 176.580 0.002 3 1 . . . . 126 D C . 17785 1 401 . 1 1 126 126 ASP CA C 13 54.565 0.068 6 1 . . . . 126 D CA . 17785 1 402 . 1 1 126 126 ASP CB C 13 42.187 0.116 3 1 . . . . 126 D CB . 17785 1 403 . 1 1 126 126 ASP N N 15 128.375 0.027 13 1 . . . . 126 D N . 17785 1 404 . 1 1 127 127 THR H H 1 8.722 0.004 13 1 . . . . 127 T H . 17785 1 405 . 1 1 127 127 THR C C 13 175.665 0.012 3 1 . . . . 127 T C . 17785 1 406 . 1 1 127 127 THR CA C 13 67.541 0.076 6 1 . . . . 127 T CA . 17785 1 407 . 1 1 127 127 THR CB C 13 69.265 0.064 3 1 . . . . 127 T CB . 17785 1 408 . 1 1 127 127 THR N N 15 121.621 0.016 13 1 . . . . 127 T N . 17785 1 409 . 1 1 128 128 LYS H H 1 8.404 0.001 13 1 . . . . 128 K H . 17785 1 410 . 1 1 128 128 LYS C C 13 178.280 0.018 3 1 . . . . 128 K C . 17785 1 411 . 1 1 128 128 LYS CA C 13 59.836 0.110 6 1 . . . . 128 K CA . 17785 1 412 . 1 1 128 128 LYS CB C 13 32.057 0.047 3 1 . . . . 128 K CB . 17785 1 413 . 1 1 128 128 LYS N N 15 120.508 0.011 13 1 . . . . 128 K N . 17785 1 414 . 1 1 129 129 GLN H H 1 7.347 0.002 13 1 . . . . 129 Q H . 17785 1 415 . 1 1 129 129 GLN C C 13 179.278 0.019 3 1 . . . . 129 Q C . 17785 1 416 . 1 1 129 129 GLN CA C 13 58.850 0.081 6 1 . . . . 129 Q CA . 17785 1 417 . 1 1 129 129 GLN CB C 13 28.731 0.013 3 1 . . . . 129 Q CB . 17785 1 418 . 1 1 129 129 GLN N N 15 117.465 0.021 13 1 . . . . 129 Q N . 17785 1 419 . 1 1 130 130 ALA H H 1 7.073 0.004 13 1 . . . . 130 A H . 17785 1 420 . 1 1 130 130 ALA C C 13 177.943 0.000 3 1 . . . . 130 A C . 17785 1 421 . 1 1 130 130 ALA CA C 13 55.110 0.091 6 1 . . . . 130 A CA . 17785 1 422 . 1 1 130 130 ALA CB C 13 18.867 0.052 3 1 . . . . 130 A CB . 17785 1 423 . 1 1 130 130 ALA N N 15 122.508 0.015 13 1 . . . . 130 A N . 17785 1 424 . 1 1 131 131 GLN H H 1 8.420 0.003 13 1 . . . . 131 Q H . 17785 1 425 . 1 1 131 131 GLN C C 13 179.411 0.008 3 1 . . . . 131 Q C . 17785 1 426 . 1 1 131 131 GLN CA C 13 59.305 0.041 6 1 . . . . 131 Q CA . 17785 1 427 . 1 1 131 131 GLN CB C 13 28.580 0.086 3 1 . . . . 131 Q CB . 17785 1 428 . 1 1 131 131 GLN N N 15 117.951 0.021 13 1 . . . . 131 Q N . 17785 1 429 . 1 1 132 132 ASP H H 1 8.501 0.004 13 1 . . . . 132 D H . 17785 1 430 . 1 1 132 132 ASP C C 13 178.866 0.000 3 1 . . . . 132 D C . 17785 1 431 . 1 1 132 132 ASP CA C 13 57.565 0.118 6 1 . . . . 132 D CA . 17785 1 432 . 1 1 132 132 ASP CB C 13 39.849 0.187 3 1 . . . . 132 D CB . 17785 1 433 . 1 1 132 132 ASP N N 15 120.415 0.014 13 1 . . . . 132 D N . 17785 1 434 . 1 1 133 133 LEU H H 1 7.544 0.004 13 1 . . . . 133 L H . 17785 1 435 . 1 1 133 133 LEU C C 13 178.873 0.009 3 1 . . . . 133 L C . 17785 1 436 . 1 1 133 133 LEU CA C 13 58.235 0.093 6 1 . . . . 133 L CA . 17785 1 437 . 1 1 133 133 LEU CB C 13 41.744 0.116 3 1 . . . . 133 L CB . 17785 1 438 . 1 1 133 133 LEU N N 15 123.591 0.017 13 1 . . . . 133 L N . 17785 1 439 . 1 1 134 134 ALA H H 1 8.248 0.005 13 1 . . . . 134 A H . 17785 1 440 . 1 1 134 134 ALA C C 13 179.832 0.025 3 1 . . . . 134 A C . 17785 1 441 . 1 1 134 134 ALA CA C 13 56.239 0.058 6 1 . . . . 134 A CA . 17785 1 442 . 1 1 134 134 ALA CB C 13 18.330 0.005 3 1 . . . . 134 A CB . 17785 1 443 . 1 1 134 134 ALA N N 15 121.629 0.011 13 1 . . . . 134 A N . 17785 1 444 . 1 1 135 135 ARG H H 1 8.467 0.003 13 1 . . . . 135 R H . 17785 1 445 . 1 1 135 135 ARG C C 13 179.976 0.011 3 1 . . . . 135 R C . 17785 1 446 . 1 1 135 135 ARG CA C 13 59.806 0.041 6 1 . . . . 135 R CA . 17785 1 447 . 1 1 135 135 ARG CB C 13 30.007 0.138 3 1 . . . . 135 R CB . 17785 1 448 . 1 1 135 135 ARG N N 15 118.272 0.019 13 1 . . . . 135 R N . 17785 1 449 . 1 1 136 136 SER H H 1 7.960 0.003 12 1 . . . . 136 S H . 17785 1 450 . 1 1 136 136 SER C C 13 176.101 0.000 1 1 . . . . 136 S C . 17785 1 451 . 1 1 136 136 SER CA C 13 61.746 0.135 5 1 . . . . 136 S CA . 17785 1 452 . 1 1 136 136 SER CB C 13 62.617 0.102 3 1 . . . . 136 S CB . 17785 1 453 . 1 1 136 136 SER N N 15 117.664 0.015 12 1 . . . . 136 S N . 17785 1 454 . 1 1 137 137 TYR H H 1 7.630 0.005 11 1 . . . . 137 Y H . 17785 1 455 . 1 1 137 137 TYR C C 13 176.180 0.042 3 1 . . . . 137 Y C . 17785 1 456 . 1 1 137 137 TYR CA C 13 55.014 0.091 6 1 . . . . 137 Y CA . 17785 1 457 . 1 1 137 137 TYR CB C 13 38.826 0.038 3 1 . . . . 137 Y CB . 17785 1 458 . 1 1 137 137 TYR N N 15 119.819 0.019 11 1 . . . . 137 Y N . 17785 1 459 . 1 1 138 138 GLY H H 1 8.301 0.003 12 1 . . . . 138 G H . 17785 1 460 . 1 1 138 138 GLY C C 13 175.161 0.013 3 1 . . . . 138 G C . 17785 1 461 . 1 1 138 138 GLY CA C 13 46.778 0.057 6 1 . . . . 138 G CA . 17785 1 462 . 1 1 138 138 GLY N N 15 111.035 0.017 12 1 . . . . 138 G N . 17785 1 463 . 1 1 139 139 ILE H H 1 8.050 0.004 10 1 . . . . 139 I H . 17785 1 464 . 1 1 139 139 ILE CA C 13 58.726 0.057 2 1 . . . . 139 I CA . 17785 1 465 . 1 1 139 139 ILE CB C 13 38.497 0.000 1 1 . . . . 139 I CB . 17785 1 466 . 1 1 139 139 ILE N N 15 113.029 0.007 10 1 . . . . 139 I N . 17785 1 467 . 1 1 140 140 PRO C C 13 174.550 0.002 2 1 . . . . 140 P C . 17785 1 468 . 1 1 140 140 PRO CA C 13 62.640 0.087 4 1 . . . . 140 P CA . 17785 1 469 . 1 1 140 140 PRO CB C 13 33.038 0.076 2 1 . . . . 140 P CB . 17785 1 470 . 1 1 141 141 PHE H H 1 8.272 0.003 13 1 . . . . 141 F H . 17785 1 471 . 1 1 141 141 PHE C C 13 173.684 0.028 3 1 . . . . 141 F C . 17785 1 472 . 1 1 141 141 PHE CA C 13 54.940 0.140 6 1 . . . . 141 F CA . 17785 1 473 . 1 1 141 141 PHE CB C 13 42.326 0.066 3 1 . . . . 141 F CB . 17785 1 474 . 1 1 141 141 PHE N N 15 120.242 0.027 13 1 . . . . 141 F N . 17785 1 475 . 1 1 142 142 ILE H H 1 8.385 0.004 12 1 . . . . 142 I H . 17785 1 476 . 1 1 142 142 ILE C C 13 172.747 0.011 3 1 . . . . 142 I C . 17785 1 477 . 1 1 142 142 ILE CA C 13 59.758 0.038 6 1 . . . . 142 I CA . 17785 1 478 . 1 1 142 142 ILE CB C 13 42.433 0.005 2 1 . . . . 142 I CB . 17785 1 479 . 1 1 142 142 ILE N N 15 129.951 0.067 12 1 . . . . 142 I N . 17785 1 480 . 1 1 143 143 GLU H H 1 7.805 0.003 13 1 . . . . 143 E H . 17785 1 481 . 1 1 143 143 GLU C C 13 176.175 0.011 2 1 . . . . 143 E C . 17785 1 482 . 1 1 143 143 GLU CA C 13 55.810 0.065 6 1 . . . . 143 E CA . 17785 1 483 . 1 1 143 143 GLU CB C 13 30.861 0.093 3 1 . . . . 143 E CB . 17785 1 484 . 1 1 143 143 GLU N N 15 125.265 0.007 13 1 . . . . 143 E N . 17785 1 485 . 1 1 144 144 THR H H 1 8.815 0.003 11 1 . . . . 144 T H . 17785 1 486 . 1 1 144 144 THR C C 13 176.138 0.024 3 1 . . . . 144 T C . 17785 1 487 . 1 1 144 144 THR CA C 13 60.004 0.164 6 1 . . . . 144 T CA . 17785 1 488 . 1 1 144 144 THR CB C 13 74.025 0.088 3 1 . . . . 144 T CB . 17785 1 489 . 1 1 144 144 THR N N 15 112.380 0.013 11 1 . . . . 144 T N . 17785 1 490 . 1 1 145 145 SER H H 1 8.712 0.002 13 1 . . . . 145 S H . 17785 1 491 . 1 1 145 145 SER C C 13 175.611 0.017 3 1 . . . . 145 S C . 17785 1 492 . 1 1 145 145 SER CA C 13 57.865 0.082 6 1 . . . . 145 S CA . 17785 1 493 . 1 1 145 145 SER CB C 13 64.963 0.065 3 1 . . . . 145 S CB . 17785 1 494 . 1 1 145 145 SER N N 15 112.345 0.006 13 1 . . . . 145 S N . 17785 1 495 . 1 1 146 146 ALA H H 1 9.168 0.003 12 1 . . . . 146 A H . 17785 1 496 . 1 1 146 146 ALA C C 13 175.599 0.007 2 1 . . . . 146 A C . 17785 1 497 . 1 1 146 146 ALA CA C 13 54.704 0.103 6 1 . . . . 146 A CA . 17785 1 498 . 1 1 146 146 ALA CB C 13 18.564 0.046 3 1 . . . . 146 A CB . 17785 1 499 . 1 1 146 146 ALA N N 15 132.297 0.031 12 1 . . . . 146 A N . 17785 1 500 . 1 1 147 147 LYS H H 1 7.043 0.004 13 1 . . . . 147 K H . 17785 1 501 . 1 1 147 147 LYS C C 13 176.899 0.010 3 1 . . . . 147 K C . 17785 1 502 . 1 1 147 147 LYS CA C 13 58.628 0.062 5 1 . . . . 147 K CA . 17785 1 503 . 1 1 147 147 LYS CB C 13 33.807 0.153 3 1 . . . . 147 K CB . 17785 1 504 . 1 1 147 147 LYS N N 15 116.428 0.011 13 1 . . . . 147 K N . 17785 1 505 . 1 1 148 148 THR H H 1 7.638 0.007 12 1 . . . . 148 T H . 17785 1 506 . 1 1 148 148 THR C C 13 175.695 0.013 3 1 . . . . 148 T C . 17785 1 507 . 1 1 148 148 THR CA C 13 61.719 0.085 5 1 . . . . 148 T CA . 17785 1 508 . 1 1 148 148 THR CB C 13 69.684 0.038 2 1 . . . . 148 T CB . 17785 1 509 . 1 1 148 148 THR N N 15 106.218 0.016 12 1 . . . . 148 T N . 17785 1 510 . 1 1 149 149 ARG H H 1 7.755 0.003 10 1 . . . . 149 R H . 17785 1 511 . 1 1 149 149 ARG C C 13 175.666 0.005 2 1 . . . . 149 R C . 17785 1 512 . 1 1 149 149 ARG CA C 13 59.111 0.032 6 1 . . . . 149 R CA . 17785 1 513 . 1 1 149 149 ARG CB C 13 30.621 0.077 3 1 . . . . 149 R CB . 17785 1 514 . 1 1 149 149 ARG N N 15 119.550 0.032 10 1 . . . . 149 R N . 17785 1 515 . 1 1 150 150 GLN H H 1 7.800 0.002 13 1 . . . . 150 Q H . 17785 1 516 . 1 1 150 150 GLN C C 13 177.024 0.011 3 1 . . . . 150 Q C . 17785 1 517 . 1 1 150 150 GLN CA C 13 57.613 0.050 6 1 . . . . 150 Q CA . 17785 1 518 . 1 1 150 150 GLN CB C 13 28.722 0.081 3 1 . . . . 150 Q CB . 17785 1 519 . 1 1 150 150 GLN N N 15 124.264 0.019 13 1 . . . . 150 Q N . 17785 1 520 . 1 1 151 151 GLY H H 1 8.926 0.003 12 1 . . . . 151 G H . 17785 1 521 . 1 1 151 151 GLY C C 13 173.402 0.011 3 1 . . . . 151 G C . 17785 1 522 . 1 1 151 151 GLY CA C 13 47.112 0.081 6 1 . . . . 151 G CA . 17785 1 523 . 1 1 151 151 GLY N N 15 115.335 0.018 12 1 . . . . 151 G N . 17785 1 524 . 1 1 152 152 VAL H H 1 7.015 0.003 11 1 . . . . 152 V H . 17785 1 525 . 1 1 152 152 VAL C C 13 176.502 0.000 1 1 . . . . 152 V C . 17785 1 526 . 1 1 152 152 VAL CA C 13 68.481 0.054 2 1 . . . . 152 V CA . 17785 1 527 . 1 1 152 152 VAL CB C 13 31.930 0.000 1 1 . . . . 152 V CB . 17785 1 528 . 1 1 152 152 VAL N N 15 120.509 0.021 11 1 . . . . 152 V N . 17785 1 529 . 1 1 153 153 ASP C C 13 177.129 0.005 2 1 . . . . 153 D C . 17785 1 530 . 1 1 153 153 ASP CA C 13 57.733 0.101 4 1 . . . . 153 D CA . 17785 1 531 . 1 1 153 153 ASP CB C 13 39.335 0.091 2 1 . . . . 153 D CB . 17785 1 532 . 1 1 154 154 ASP H H 1 8.038 0.004 13 1 . . . . 154 D H . 17785 1 533 . 1 1 154 154 ASP C C 13 179.337 0.008 3 1 . . . . 154 D C . 17785 1 534 . 1 1 154 154 ASP CA C 13 57.580 0.132 5 1 . . . . 154 D CA . 17785 1 535 . 1 1 154 154 ASP CB C 13 40.288 0.139 3 1 . . . . 154 D CB . 17785 1 536 . 1 1 154 154 ASP N N 15 116.264 0.019 13 1 . . . . 154 D N . 17785 1 537 . 1 1 155 155 ALA H H 1 8.613 0.003 12 1 . . . . 155 A H . 17785 1 538 . 1 1 155 155 ALA C C 13 177.764 0.013 3 1 . . . . 155 A C . 17785 1 539 . 1 1 155 155 ALA CA C 13 56.626 0.063 6 1 . . . . 155 A CA . 17785 1 540 . 1 1 155 155 ALA CB C 13 17.404 0.025 3 1 . . . . 155 A CB . 17785 1 541 . 1 1 155 155 ALA N N 15 124.775 0.022 12 1 . . . . 155 A N . 17785 1 542 . 1 1 156 156 PHE H H 1 7.236 0.004 13 1 . . . . 156 F H . 17785 1 543 . 1 1 156 156 PHE C C 13 178.139 0.010 3 1 . . . . 156 F C . 17785 1 544 . 1 1 156 156 PHE CA C 13 63.352 0.057 6 1 . . . . 156 F CA . 17785 1 545 . 1 1 156 156 PHE CB C 13 39.397 0.078 3 1 . . . . 156 F CB . 17785 1 546 . 1 1 156 156 PHE N N 15 112.949 0.015 13 1 . . . . 156 F N . 17785 1 547 . 1 1 157 157 TYR H H 1 9.502 0.004 13 1 . . . . 157 Y H . 17785 1 548 . 1 1 157 157 TYR C C 13 178.998 0.013 3 1 . . . . 157 Y C . 17785 1 549 . 1 1 157 157 TYR CA C 13 58.977 0.060 6 1 . . . . 157 Y CA . 17785 1 550 . 1 1 157 157 TYR CB C 13 35.487 0.078 3 1 . . . . 157 Y CB . 17785 1 551 . 1 1 157 157 TYR N N 15 119.529 0.014 13 1 . . . . 157 Y N . 17785 1 552 . 1 1 158 158 THR H H 1 8.587 0.004 12 1 . . . . 158 T H . 17785 1 553 . 1 1 158 158 THR C C 13 175.565 0.027 3 1 . . . . 158 T C . 17785 1 554 . 1 1 158 158 THR CA C 13 67.866 0.069 6 1 . . . . 158 T CA . 17785 1 555 . 1 1 158 158 THR N N 15 116.532 0.019 12 1 . . . . 158 T N . 17785 1 556 . 1 1 159 159 LEU H H 1 7.377 0.218 12 1 . . . . 159 L H . 17785 1 557 . 1 1 159 159 LEU C C 13 177.250 0.322 3 1 . . . . 159 L C . 17785 1 558 . 1 1 159 159 LEU CA C 13 58.371 0.031 6 1 . . . . 159 L CA . 17785 1 559 . 1 1 159 159 LEU CB C 13 40.133 0.039 3 1 . . . . 159 L CB . 17785 1 560 . 1 1 159 159 LEU N N 15 121.687 0.888 12 1 . . . . 159 L N . 17785 1 561 . 1 1 160 160 VAL H H 1 7.696 0.016 15 1 . . . . 160 V H . 17785 1 562 . 1 1 160 160 VAL C C 13 177.404 0.012 3 1 . . . . 160 V C . 17785 1 563 . 1 1 160 160 VAL CA C 13 67.905 0.084 5 1 . . . . 160 V CA . 17785 1 564 . 1 1 160 160 VAL CB C 13 30.522 0.232 3 1 . . . . 160 V CB . 17785 1 565 . 1 1 160 160 VAL N N 15 119.750 0.046 15 1 . . . . 160 V N . 17785 1 566 . 1 1 161 161 ARG H H 1 8.076 0.006 9 1 . . . . 161 R H . 17785 1 567 . 1 1 161 161 ARG C C 13 179.546 0.005 3 1 . . . . 161 R C . 17785 1 568 . 1 1 161 161 ARG CA C 13 61.187 0.034 7 1 . . . . 161 R CA . 17785 1 569 . 1 1 161 161 ARG CB C 13 29.596 0.021 2 1 . . . . 161 R CB . 17785 1 570 . 1 1 161 161 ARG N N 15 118.462 0.052 9 1 . . . . 161 R N . 17785 1 571 . 1 1 162 162 GLU H H 1 8.346 0.011 17 1 . . . . 162 E H . 17785 1 572 . 1 1 162 162 GLU C C 13 179.883 0.027 3 1 . . . . 162 E C . 17785 1 573 . 1 1 162 162 GLU CA C 13 59.260 0.058 7 1 . . . . 162 E CA . 17785 1 574 . 1 1 162 162 GLU CB C 13 30.224 0.108 3 1 . . . . 162 E CB . 17785 1 575 . 1 1 162 162 GLU N N 15 119.432 0.026 17 1 . . . . 162 E N . 17785 1 576 . 1 1 163 163 ILE H H 1 8.457 0.004 13 1 . . . . 163 I H . 17785 1 577 . 1 1 163 163 ILE C C 13 178.369 0.018 3 1 . . . . 163 I C . 17785 1 578 . 1 1 163 163 ILE CA C 13 66.582 0.149 6 1 . . . . 163 I CA . 17785 1 579 . 1 1 163 163 ILE CB C 13 37.982 0.038 3 1 . . . . 163 I CB . 17785 1 580 . 1 1 163 163 ILE N N 15 123.394 0.021 13 1 . . . . 163 I N . 17785 1 581 . 1 1 164 164 ARG H H 1 8.718 0.004 13 1 . . . . 164 R H . 17785 1 582 . 1 1 164 164 ARG C C 13 178.868 0.013 3 1 . . . . 164 R C . 17785 1 583 . 1 1 164 164 ARG CA C 13 60.604 0.075 6 1 . . . . 164 R CA . 17785 1 584 . 1 1 164 164 ARG CB C 13 30.982 0.207 3 1 . . . . 164 R CB . 17785 1 585 . 1 1 164 164 ARG N N 15 120.302 0.019 13 1 . . . . 164 R N . 17785 1 586 . 1 1 165 165 LYS H H 1 7.927 0.004 13 1 . . . . 165 K H . 17785 1 587 . 1 1 165 165 LYS C C 13 178.471 0.006 3 1 . . . . 165 K C . 17785 1 588 . 1 1 165 165 LYS CA C 13 59.513 0.050 6 1 . . . . 165 K CA . 17785 1 589 . 1 1 165 165 LYS CB C 13 32.574 0.065 3 1 . . . . 165 K CB . 17785 1 590 . 1 1 165 165 LYS N N 15 117.270 0.025 13 1 . . . . 165 K N . 17785 1 591 . 1 1 166 166 HIS H H 1 7.826 0.002 13 1 . . . . 166 H H . 17785 1 592 . 1 1 166 166 HIS C C 13 176.347 0.013 3 1 . . . . 166 H C . 17785 1 593 . 1 1 166 166 HIS CA C 13 58.690 0.052 6 1 . . . . 166 H CA . 17785 1 594 . 1 1 166 166 HIS CB C 13 29.248 0.040 3 1 . . . . 166 H CB . 17785 1 595 . 1 1 166 166 HIS N N 15 117.322 0.025 13 1 . . . . 166 H N . 17785 1 596 . 1 1 167 167 LYS H H 1 8.235 0.004 13 1 . . . . 167 K H . 17785 1 597 . 1 1 167 167 LYS C C 13 177.772 0.016 3 1 . . . . 167 K C . 17785 1 598 . 1 1 167 167 LYS CA C 13 58.632 0.066 6 1 . . . . 167 K CA . 17785 1 599 . 1 1 167 167 LYS CB C 13 33.004 0.097 3 1 . . . . 167 K CB . 17785 1 600 . 1 1 167 167 LYS N N 15 119.517 0.015 13 1 . . . . 167 K N . 17785 1 601 . 1 1 168 168 GLU H H 1 7.922 0.004 13 1 . . . . 168 E H . 17785 1 602 . 1 1 168 168 GLU C C 13 176.500 0.001 3 1 . . . . 168 E C . 17785 1 603 . 1 1 168 168 GLU CA C 13 57.500 0.141 6 1 . . . . 168 E CA . 17785 1 604 . 1 1 168 168 GLU CB C 13 30.117 0.088 3 1 . . . . 168 E CB . 17785 1 605 . 1 1 168 168 GLU N N 15 118.595 0.020 13 1 . . . . 168 E N . 17785 1 606 . 1 1 169 169 LYS H H 1 7.699 0.001 13 1 . . . . 169 K H . 17785 1 607 . 1 1 169 169 LYS C C 13 175.658 0.006 3 1 . . . . 169 K C . 17785 1 608 . 1 1 169 169 LYS CA C 13 56.694 0.143 6 1 . . . . 169 K CA . 17785 1 609 . 1 1 169 169 LYS CB C 13 32.891 0.095 3 1 . . . . 169 K CB . 17785 1 610 . 1 1 169 169 LYS N N 15 120.140 0.016 13 1 . . . . 169 K N . 17785 1 611 . 1 1 170 170 MET H H 1 7.755 0.002 12 1 . . . . 170 M H . 17785 1 612 . 1 1 170 170 MET C C 13 180.757 0.000 1 1 . . . . 170 M C . 17785 1 613 . 1 1 170 170 MET CA C 13 57.629 0.000 2 1 . . . . 170 M CA . 17785 1 614 . 1 1 170 170 MET N N 15 126.489 0.019 12 1 . . . . 170 M N . 17785 1 stop_ save_