data_17678 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17678 _Entry.Title ; HRas166*GppNHp backbone chemical shift assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-31 _Entry.Accession_date 2011-05-31 _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 7.2 for HRas GTPase domain bound to GTP mimic GppNHp in 10 mM TRIS, 10 mM NaCl, 5 mM MgCl2, 1 mM DTT, 0.01% NaN3, 0.1 mM EDTA, 1/10 Roche Inhibitors, 1 mM GNP in a Shigemi thin walled tube 330uL total volume at 20 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. . 17678 2 Casey O'Connor . . . 17678 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17678 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 389 17678 '15N chemical shifts' 128 17678 '1H chemical shifts' 127 17678 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 . . 2012-04-06 2011-05-31 update BMRB 'update entry citation' 17678 1 . . 2011-09-19 2011-05-31 original author 'original release' 17678 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 17678 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21814767 _Citation.Full_citation . _Citation.Title 'Assignments of backbone (1)H, (13)C and (15)N resonances in H-Ras (1-166) complexed with GppNHp at physiological pH.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 6 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 91 _Citation.Page_last 93 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Casey Kovrigin . . . 17678 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17678 _Assembly.ID 1 _Assembly.Name HRas166 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _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 18853.2 _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 $HRas166 A . yes native yes yes . 'catalytic unit' . 17678 1 2 GNP 2 $GNP A . no native no no . 'ligand mimic' . 17678 1 3 MG 3 $MG A . no native no no . cofactor . 17678 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HRas166 _Entity.Sf_category entity _Entity.Sf_framecode HRas166 _Entity.Entry_ID 17678 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HRas166 _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 VFAINNTKSFEDIHQYREQI KRVKDSDDVPMVLVGNKCDL AARTVESRQAQDLARSYGIP YIETSAKTRQGVEDAFYTLV REIRQH ; _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 166 _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 18853.2 _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 10051 . RasY32W . . . . . 100.00 178 99.40 100.00 1.46e-117 . . . . 17678 1 2 no BMRB 17183 . Ras . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 3 no BMRB 17610 . "GppNHp-bound H-RasT35S mutant protein" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 4 no BMRB 18461 . entity_1 . . . . . 100.00 172 100.00 100.00 1.88e-117 . . . . 17678 1 5 no BMRB 18479 . HRas166 . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 6 no BMRB 18629 . entity_1 . . . . . 100.00 166 99.40 100.00 2.05e-117 . . . . 17678 1 7 no BMRB 25730 . H-Ras_G12V . . . . . 100.00 169 99.40 99.40 2.05e-116 . . . . 17678 1 8 no PDB 121P . "Struktur Und Guanosintriphosphat-Hydrolysemechanismus Des C- Terminal Verkuerzten Menschlichen Krebsproteins P21-H-Ras" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 9 no PDB 1AA9 . "Human C-Ha-Ras(1-171)(Dot)gdp, Nmr, Minimized Average Structure" . . . . . 100.00 171 100.00 100.00 6.15e-118 . . . . 17678 1 10 no PDB 1AGP . "Three-Dimensional Structures And Properties Of A Transforming And A Nontransforming Gly-12 Mutant Of P21-H-Ras" . . . . . 100.00 166 99.40 99.40 1.07e-116 . . . . 17678 1 11 no PDB 1BKD . "Complex Of Human H-Ras With Human Sos-1" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 12 no PDB 1CLU . "H-Ras Complexed With Diaminobenzophenone-Beta,Gamma-Imido- Gtp" . . . . . 100.00 166 99.40 99.40 1.11e-116 . . . . 17678 1 13 no PDB 1CRP . "The Solution Structure And Dynamics Of Ras P21. Gdp Determined By Heteronuclear Three And Four Dimensional Nmr Spectroscopy" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 14 no PDB 1CRQ . "The Solution Structure And Dynamics Of Ras P21. Gdp Determined By Heteronuclear Three And Four Dimensional Nmr Spectroscopy" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 15 no PDB 1CRR . "The Solution Structure And Dynamics Of Ras P21. Gdp Determined By Heteronuclear Three And Four Dimensional Nmr Spectroscopy" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 16 no PDB 1CTQ . "Structure Of P21ras In Complex With Gppnhp At 100 K" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 17 no PDB 1GNP . "X-Ray Crystal Structure Analysis Of The Catalytic Domain Of The Oncogene Product P21h-Ras Complexed With Caged Gtp And Mant Dgp" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 18 no PDB 1GNQ . "X-Ray Crystal Structure Analysis Of The Catalytic Domain Of The Oncogene Product P21h-Ras Complexed With Caged Gtp And Mant Dgp" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 19 no PDB 1GNR . "X-Ray Crystal Structure Analysis Of The Catalytic Domain Of The Oncogene Product P21h-Ras Complexed With Caged Gtp And Mant Dgp" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 20 no PDB 1HE8 . "Ras G12v-Pi 3-Kinase Gamma Complex" . . . . . 100.00 166 99.40 99.40 1.89e-116 . . . . 17678 1 21 no PDB 1IAQ . "C-H-Ras P21 Protein Mutant With Thr 35 Replaced By Ser (T35s) Complexed With Guanosine-5'-[b,G-Imido] Triphosphate" . . . . . 100.00 166 99.40 100.00 2.05e-117 . . . . 17678 1 22 no PDB 1IOZ . "Crystal Structure Of The C-Ha-Ras Protein Prepared By The Cell-Free Synthesis" . . . . . 100.00 171 100.00 100.00 6.15e-118 . . . . 17678 1 23 no PDB 1JAH . "H-Ras P21 Protein Mutant G12p, Complexed With Guanosine-5'- [beta,Gamma-Methylene] Triphosphate And Magnesium" . . . . . 100.00 166 98.80 98.80 8.63e-116 . . . . 17678 1 24 no PDB 1JAI . "H-Ras P21 Protein Mutant G12p, Complexed With Guanosine-5'- [beta,Gamma-Methylene] Triphosphate And Manganese" . . . . . 100.00 166 99.40 99.40 1.11e-116 . . . . 17678 1 25 no PDB 1K8R . "Crystal Structure Of Ras-Bry2rbd Complex" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 26 no PDB 1LF0 . "Crystal Structure Of Rasa59g In The Gtp-Bound Form" . . . . . 100.00 166 99.40 99.40 5.49e-117 . . . . 17678 1 27 no PDB 1LF5 . "Crystal Structure Of Rasa59g In The Gdp-Bound Form" . . . . . 100.00 166 99.40 99.40 5.49e-117 . . . . 17678 1 28 no PDB 1LFD . "Crystal Structure Of The Active Ras Protein Complexed With The Ras-interacting Domain Of Ralgds" . . . . . 100.00 167 99.40 100.00 2.40e-117 . . . . 17678 1 29 no PDB 1NVU . "Structural Evidence For Feedback Activation By Rasgtp Of The Ras-Specific Nucleotide Exchange Factor Sos" . . . . . 100.00 166 99.40 99.40 5.49e-117 . . . . 17678 1 30 no PDB 1NVV . "Structural Evidence For Feedback Activation By Rasgtp Of The Ras-specific Nucleotide Exchange Factor Sos" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 31 no PDB 1NVW . "Structural Evidence For Feedback Activation By Rasgtp Of The Ras-specific Nucleotide Exchange Factor Sos" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 32 no PDB 1NVX . "Structural Evidence For Feedback Activation By Rasgtp Of The Ras-Specific Nucleotide Exchange Factor Sos" . . . . . 100.00 166 99.40 99.40 5.49e-117 . . . . 17678 1 33 no PDB 1P2S . "H-Ras 166 In 50% 2,2,2 Triflouroethanol" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 34 no PDB 1P2T . "H-Ras 166 In Aqueous Mother Liqour, Rt" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 35 no PDB 1P2U . "H-Ras In 50% Isopropanol" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 36 no PDB 1P2V . "H-Ras 166 In 60 % 1,6 Hexanediol" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 37 no PDB 1PLJ . "Crystallographic Studies On P21h-Ras Using Synchrotron Laue Method: Improvement Of Crystal Quality And Monitoring Of The Gtpase" . . . . . 100.00 166 99.40 99.40 1.11e-116 . . . . 17678 1 38 no PDB 1PLK . "Crystallographic Studies On P21h-Ras Using Synchrotron Laue Method: Improvement Of Crystal Quality And Monitoring Of The Gtpase" . . . . . 100.00 166 98.80 98.80 8.63e-116 . . . . 17678 1 39 no PDB 1PLL . "Crystallographic Studies On P21h-Ras Using Synchrotron Laue Method: Improvement Of Crystal Quality And Monitoring Of The Gtpase" . . . . . 100.00 166 99.40 99.40 1.11e-116 . . . . 17678 1 40 no PDB 1Q21 . "Crystal Structures At 2.2 Angstroms Resolution Of The Catalytic Domains Of Normal Ras Protein And An Oncogenic Mutant Complexed" . . . . . 100.00 171 100.00 100.00 6.15e-118 . . . . 17678 1 41 no PDB 1QRA . "Structure Of P21ras In Complex With Gtp At 100 K" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 42 no PDB 1RVD . "H-Ras Complexed With Diaminobenzophenone-Beta,Gamma-Imido- Gtp" . . . . . 100.00 166 99.40 99.40 1.89e-116 . . . . 17678 1 43 no PDB 1WQ1 . "Ras-Rasgap Complex" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 44 no PDB 1XCM . "Crystal Structure Of The Gppnhp-Bound H-Ras G60a Mutant" . . . . . 100.00 167 98.80 98.80 1.23e-115 . . . . 17678 1 45 no PDB 1XD2 . "Crystal Structure Of A Ternary Ras:sos:ras*gdp Complex" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 46 no PDB 1XJ0 . "Crystal Structure Of The Gdp-Bound Form Of The Rasg60a Mutant" . . . . . 100.00 166 98.80 98.80 1.35e-115 . . . . 17678 1 47 no PDB 1ZVQ . "Structure Of The Q61g Mutant Of Ras In The Gdp-Bound Form" . . . . . 100.00 166 99.40 99.40 1.23e-116 . . . . 17678 1 48 no PDB 1ZW6 . "Crystal Structure Of The Gtp-Bound Form Of Rasq61g" . . . . . 100.00 166 98.80 98.80 2.78e-115 . . . . 17678 1 49 no PDB 221P . "Three-Dimensional Structures Of H-Ras P21 Mutants: Molecular Basis For Their Inability To Function As Signal Switch Molecules" . . . . . 100.00 166 99.40 100.00 2.70e-117 . . . . 17678 1 50 no PDB 2C5L . "Structure Of Plc Epsilon Ras Association Domain With Hras" . . . . . 100.00 173 99.40 99.40 3.64e-116 . . . . 17678 1 51 no PDB 2CE2 . "Crystal Structure Analysis Of A Fluorescent Form Of H-ras P21 In Complex With Gdp" . . . . . 100.00 166 98.80 98.80 5.07e-115 . . . . 17678 1 52 no PDB 2CL0 . "Crystal Structure Analysis Of A Fluorescent Form Of H-Ras P21 In Complex With Gppnhp" . . . . . 100.00 166 98.80 98.80 5.07e-115 . . . . 17678 1 53 no PDB 2CL6 . "Crystal Structure Analysis Of A Fluorescent Form Of H-ras P21 In Complex With S-caged Gtp" . . . . . 100.00 166 98.80 98.80 5.07e-115 . . . . 17678 1 54 no PDB 2CL7 . "Crystal Structure Analysis Of A Fluorescent Form Of H-ras P21 In Complex With Gtp" . . . . . 100.00 166 98.80 98.80 5.07e-115 . . . . 17678 1 55 no PDB 2CLC . "Crystal Structure Analysis Of A Fluorescent Form Of H-ras P21 In Complex With Gtp (2)" . . . . . 100.00 166 98.80 98.80 5.07e-115 . . . . 17678 1 56 no PDB 2CLD . "Crystal Structure Analysis Of A Fluorescent Form Of H-ras P21 In Complex With Gdp (2)" . . . . . 100.00 166 99.40 99.40 1.22e-116 . . . . 17678 1 57 no PDB 2EVW . "Crystal Structure Analysis Of A Fluorescent Form Of H-Ras P21 In Complex With R-Caged Gtp" . . . . . 100.00 166 98.80 98.80 5.07e-115 . . . . 17678 1 58 no PDB 2LCF . "Solution Structure Of Gppnhp-Bound H-Rast35s Mutant Protein" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 59 no PDB 2LWI . "Solution Structure Of H-rast35s Mutant Protein In Complex With Kobe2601" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 60 no PDB 2N42 . "Ec-nmr Structure Of Human H-rast35s Mutant Protein Determined By Combining Evolutionary Couplings (ec) And Sparse Nmr Data" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 61 no PDB 2N46 . "Ec-nmr Structure Of Human H-rast35s Mutant Protein Determined By Combining Evolutionary Couplings (ec) And Sparse Nmr Data" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 62 no PDB 2Q21 . "Crystal Structures At 2.2 Angstroms Resolution Of The Catalytic Domains Of Normal Ras Protein And An Oncogenic Mutant Complexed" . . . . . 100.00 171 99.40 99.40 1.46e-116 . . . . 17678 1 63 no PDB 2QUZ . "Crystal Structure Of The Activating H-Rask117r Mutant In Costello Syndrome, Bound To Mg-Gdp" . . . . . 100.00 166 99.40 100.00 2.73e-117 . . . . 17678 1 64 no PDB 2RGA . "Crystal Structure Of H-Rasq61i-Gppnhp" . . . . . 100.00 166 99.40 99.40 1.18e-116 . . . . 17678 1 65 no PDB 2RGB . "Crystal Structure Of H-Rasq61k-Gppnhp" . . . . . 100.00 166 99.40 100.00 3.08e-117 . . . . 17678 1 66 no PDB 2RGC . "Crystal Structure Of H-Rasq61v-Gppnhp" . . . . . 100.00 166 99.40 99.40 9.18e-117 . . . . 17678 1 67 no PDB 2RGD . "Crystal Structure Of H-Rasq61l-Gppnhp" . . . . . 100.00 166 99.40 99.40 9.18e-117 . . . . 17678 1 68 no PDB 2RGE . "Crystal Structure Of H-Ras-Gppnhp" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 69 no PDB 2RGG . "Crystal Structure Of H-Rasq61i-Gppnhp, Trigonal Crystal Form" . . . . . 100.00 166 99.40 99.40 1.18e-116 . . . . 17678 1 70 no PDB 2UZI . "Crystal Structure Of Hras(G12v) - Anti-Ras Fv Complex" . . . . . 100.00 166 99.40 99.40 1.89e-116 . . . . 17678 1 71 no PDB 2VH5 . "Crystal Structure Of Hras(G12v) - Anti-Ras Fv (Disulfide Free Mutant) Complex" . . . . . 100.00 166 99.40 99.40 1.89e-116 . . . . 17678 1 72 no PDB 2X1V . "Crystal Structure Of The Activating H-Ras I163f Mutant In Costello Syndrome, Bound To Mg-Gdp" . . . . . 100.00 166 99.40 99.40 3.83e-117 . . . . 17678 1 73 no PDB 3DDC . "Crystal Structure Of Nore1a In Complex With Ras" . . . . . 100.00 166 98.80 100.00 1.17e-116 . . . . 17678 1 74 no PDB 3I3S . "Crystal Structure Of H-Ras With Thr50 Replaced By Isoleucine" . . . . . 100.00 166 99.40 99.40 6.12e-117 . . . . 17678 1 75 no PDB 3K8Y . "Allosteric Modulation Of H-Ras Gtpase" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 76 no PDB 3K9L . "Allosteric Modulation Of H-Ras Gtpase" . . . . . 100.00 166 99.40 100.00 2.31e-117 . . . . 17678 1 77 no PDB 3K9N . "Allosteric Modulation Of H-Ras Gtpase" . . . . . 100.00 166 99.40 100.00 2.31e-117 . . . . 17678 1 78 no PDB 3KKM . "Crystal Structure Of H-ras T35s In Complex With Gppnhp" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 79 no PDB 3KKN . "Crystal Structure Of H-ras T35s In Complex With Gppnhp" . . . . . 100.00 172 99.40 100.00 6.32e-117 . . . . 17678 1 80 no PDB 3KUD . "Complex Of Ras-Gdp With Rafrbd(A85k)" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 81 no PDB 3L8Y . "Complex Of Ras With Cyclen" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 82 no PDB 3L8Z . "H-Ras Wildtype New Crystal Form" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 83 no PDB 3LBH . "Ras Soaked In Calcium Acetate" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 84 no PDB 3LBI . "Ras Soaked In Magnesium Acetate And Back Soaked In Calcium A" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 85 no PDB 3LBN . "Ras Soaked In Magnesium Acetate" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 86 no PDB 3LO5 . "Crystal Structure Of The Dominant Negative S17n Mutant Of Ras" . . . . . 100.00 166 99.40 100.00 2.98e-117 . . . . 17678 1 87 no PDB 3OIU . 'H-Rasq61l With Allosteric Switch In The "on" State' . . . . . 100.00 166 99.40 99.40 9.18e-117 . . . . 17678 1 88 no PDB 3OIV . 'H-Rasg12v With Allosteric Switch In The "off" State' . . . . . 100.00 166 99.40 99.40 1.89e-116 . . . . 17678 1 89 no PDB 3OIW . 'H-Rasg12v With Allosteric Switch In The "on" State' . . . . . 100.00 166 99.40 99.40 1.89e-116 . . . . 17678 1 90 no PDB 3RRY . "H-Ras Crosslinked Control, Soaked In Aqueous Solution: One Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 91 no PDB 3RRZ . "H-Ras In 70% Glycerol: One Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 92 no PDB 3RS0 . "H-Ras Soaked In Neat Cyclopentanol: One Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 93 no PDB 3RS2 . "H-Ras Soaked In 50% 2,2,2-Trifluoroethanol: One Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 94 no PDB 3RS3 . "H-Ras Soaked In Neat Hexane: 1 Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 95 no PDB 3RS4 . "H-Ras Soaked In 60% 1,6-Hexanediol: 1 Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 96 no PDB 3RS5 . "H-Ras Soaked In 55% Dimethylformamide: 1 Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 97 no PDB 3RS7 . "H-Ras Soaked In 50% Isopropanol: 1 Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 98 no PDB 3RSL . "H-Ras Soaked In 90% R,S,R-Bisfuranol: One Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 99 no PDB 3RSO . "H-Ras Soaked In 20% S,R,S-Bisfuranol: 1 Of 10 In Mscs Set" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 100 no PDB 3TGP . "Room Temperature H-Ras" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 101 no PDB 3V4F . "H-Ras Peg 400CACL2, ORDERED OFF" . . . . . 100.00 166 99.40 100.00 2.76e-117 . . . . 17678 1 102 no PDB 421P . "Three-Dimensional Structures Of H-Ras P21 Mutants: Molecular Basis For Their Inability To Function As Signal Switch Molecules" . . . . . 100.00 166 99.40 99.40 1.36e-116 . . . . 17678 1 103 no PDB 4DLR . "H-Ras Peg 400CA(OAC)2, ORDERED OFF" . . . . . 100.00 166 99.40 100.00 2.76e-117 . . . . 17678 1 104 no PDB 4DLS . "H-Ras Set 1 Cacl2 'mixed'" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 105 no PDB 4DLT . "H-Ras Set 2 Ca(Oac)2, On" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 106 no PDB 4DLU . "H-Ras Set 1 Ca(Oac)2, On" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 107 no PDB 4DLV . "H-Ras Set 2 Cacl2DTT, ORDERED OFF" . . . . . 100.00 166 99.40 100.00 2.76e-117 . . . . 17678 1 108 no PDB 4DLW . "H-Ras Set 2 Ca(Oac)2DTT, ON" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 109 no PDB 4DLX . "H-Ras Set 1 Cacl2DTE, ORDERED OFF" . . . . . 100.00 166 99.40 100.00 2.76e-117 . . . . 17678 1 110 no PDB 4DLY . "Set 1 Cacl2DTT, ORDERED OFF" . . . . . 100.00 166 99.40 100.00 2.76e-117 . . . . 17678 1 111 no PDB 4DLZ . "H-Ras Set 2 Ca(Oac)2DTE, ORDERED OFF" . . . . . 100.00 166 99.40 100.00 2.76e-117 . . . . 17678 1 112 no PDB 4EFL . "Crystal Structure Of H-ras Wt In Complex With Gppnhp (state 1)" . . . . . 100.00 171 100.00 100.00 1.56e-117 . . . . 17678 1 113 no PDB 4EFM . "Crystal Structure Of H-ras G12v In Complex With Gppnhp (state 1)" . . . . . 100.00 171 99.40 99.40 2.88e-116 . . . . 17678 1 114 no PDB 4EFN . "Crystal Structure Of H-ras Q61l In Complex With Gppnhp (state 1)" . . . . . 100.00 171 99.40 99.40 1.92e-116 . . . . 17678 1 115 no PDB 4G0N . "Crystal Structure Of Wt H-ras-gppnhp Bound To The Rbd Of Raf Kinase" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 116 no PDB 4G3X . "Crystal Structure Of Q61l H-ras-gppnhp Bound To The Rbd Of Raf Kinase" . . . . . 100.00 166 99.40 99.40 9.18e-117 . . . . 17678 1 117 no PDB 4K81 . "Crystal Structure Of The Grb14 Ra And Ph Domains In Complex With Gtp- Loaded H-ras" . . . . . 100.00 171 99.40 99.40 1.37e-116 . . . . 17678 1 118 no PDB 4L9S . "Crystal Structure Of H-ras G12c, Gdp-bound" . . . . . 100.00 171 99.40 99.40 1.80e-116 . . . . 17678 1 119 no PDB 4L9W . "Crystal Structure Of H-ras G12c, Gmppnp-bound" . . . . . 100.00 171 99.40 99.40 1.80e-116 . . . . 17678 1 120 no PDB 4NYI . "Approach For Targeting Ras With Small Molecules That Activate Sos- Mediated Nucleotide Exchange" . . . . . 100.00 167 100.00 100.00 1.01e-117 . . . . 17678 1 121 no PDB 4NYJ . "Approach For Targeting Ras With Small Molecules That Activate Sos- Mediated Nucleotide Exchange" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 122 no PDB 4NYM . "Approach For Targeting Ras With Small Molecules That Activate Sos- Mediated Nucleotide Exchange" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 123 no PDB 4Q21 . "Molecular Switch For Signal Transduction: Structural Differences Between Active And Inactive Forms Of Protooncogenic Ras Protei" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 124 no PDB 4RSG . "Neutron Crystal Structure Of Ras Bound To The Gtp Analogue Gppnhp" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 125 no PDB 4URU . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 126 no PDB 4URV . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 127 no PDB 4URW . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 128 no PDB 4URX . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 129 no PDB 4URY . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 130 no PDB 4URZ . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 131 no PDB 4US0 . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 132 no PDB 4US1 . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 133 no PDB 4US2 . "The Crystal Structure Of H-ras And Sos In Complex With Ligands" . . . . . 100.00 185 100.00 100.00 2.10e-117 . . . . 17678 1 134 no PDB 4XVQ . "H-ras Y137e" . . . . . 100.00 166 99.40 99.40 1.21e-116 . . . . 17678 1 135 no PDB 4XVR . "H-ras Y137f" . . . . . 100.00 166 99.40 100.00 2.31e-117 . . . . 17678 1 136 no PDB 521P . "Three-Dimensional Structures Of H-Ras P21 Mutants: Molecular Basis For Their Inability To Function As Signal Switch Molecules" . . . . . 100.00 166 98.80 98.80 8.72e-116 . . . . 17678 1 137 no PDB 5P21 . "Refined Crystal Structure Of The Triphosphate Conformation Of H-Ras P21 At 1.35 Angstroms Resolution: Implications For The Mech" . . . . . 100.00 166 100.00 100.00 7.67e-118 . . . . 17678 1 138 no PDB 621P . "Three-Dimensional Structures Of H-Ras P21 Mutants: Molecular Basis For Their Inability To Function As Signal Switch Molecules" . . . . . 100.00 166 99.40 99.40 5.55e-117 . . . . 17678 1 139 no PDB 6Q21 . "Molecular Switch For Signal Transduction: Structural Differences Between Active And Inactive Forms Of Protooncogenic Ras Protei" . . . . . 100.00 171 100.00 100.00 6.15e-118 . . . . 17678 1 140 no PDB 721P . "Three-Dimensional Structures Of H-Ras P21 Mutants: Molecular Basis For Their Inability To Function As Signal Switch Molecules" . . . . . 100.00 166 99.40 99.40 9.18e-117 . . . . 17678 1 141 no PDB 821P . "Three-Dimensional Structures And Properties Of A Transforming And A Nontransforming Glycine-12 Mutant Of P21h-Ras" . . . . . 100.00 166 99.40 99.40 1.11e-116 . . . . 17678 1 142 no DBJ BAB61869 . "Rai-chu 101 [synthetic construct]" . . . . . 100.00 740 100.00 100.00 1.34e-110 . . . . 17678 1 143 no DBJ BAB61870 . "Rai-chu 101X [synthetic construct]" . . . . . 100.00 764 100.00 100.00 1.62e-110 . . . . 17678 1 144 no DBJ BAB88314 . "c-Ha-ras p21 protein [synthetic construct]" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 145 no DBJ BAB88315 . "c-Ha-ras p21 protein [synthetic construct]" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 146 no DBJ BAB88316 . "c-Ha-ras p21 protein [synthetic construct]" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 147 no EMBL CAA25322 . "transforming protein p21 [Moloney murine sarcoma virus]" . . . . . 100.00 189 98.80 98.80 2.88e-115 . . . . 17678 1 148 no EMBL CAA25624 . "p21 protein [Homo sapiens]" . . . . . 67.47 112 99.11 99.11 3.98e-74 . . . . 17678 1 149 no EMBL CAA27258 . "unnamed protein product [Gallus gallus]" . . . . . 100.00 189 98.80 99.40 7.12e-116 . . . . 17678 1 150 no EMBL CAA35240 . "p21 ras [Bos taurus]" . . . . . 57.83 96 97.92 98.96 2.83e-61 . . . . 17678 1 151 no EMBL CAA90306 . "C-H-Ras [Mus musculus]" . . . . . 100.00 189 99.40 99.40 4.08e-116 . . . . 17678 1 152 no GB AAA36554 . "c-Ki-ras p21 protein, partial [Homo sapiens]" . . . . . 57.83 96 97.92 97.92 1.75e-61 . . . . 17678 1 153 no GB AAA42009 . "c-ras-H-1 protein [Rattus norvegicus]" . . . . . 100.00 189 100.00 100.00 3.09e-117 . . . . 17678 1 154 no GB AAA46568 . "transforming protein p21 has [Harvey murine sarcoma virus]" . . . . . 100.00 241 98.19 98.19 1.81e-115 . . . . 17678 1 155 no GB AAA46569 . "protein p30 [Harvey murine sarcoma virus]" . . . . . 100.00 241 98.19 98.19 1.81e-115 . . . . 17678 1 156 no GB AAA46570 . "p21 v-has transforming protein [Harvey murine sarcoma virus]" . . . . . 100.00 189 98.19 98.19 1.49e-114 . . . . 17678 1 157 no PIR A43816 . "transforming protein ras - rabbit" . . . . . 100.00 189 99.40 100.00 6.65e-117 . . . . 17678 1 158 no PIR TVMVNS . "transforming protein ras - NS.C58 murine sarcoma virus" . . . . . 100.00 189 99.40 99.40 6.18e-116 . . . . 17678 1 159 no PRF 0904302A . protein,c-Ha-ras-1 . . . . . 100.00 189 99.40 99.40 7.28e-116 . . . . 17678 1 160 no PRF 1604384A . "ras oncogene" . . . . . 100.00 189 97.59 97.59 9.46e-112 . . . . 17678 1 161 no REF NP_001017003 . "GTPase HRas [Xenopus (Silurana) tropicalis]" . . . . . 100.00 189 98.80 99.40 5.19e-116 . . . . 17678 1 162 no REF NP_001018465 . "-Ha-ras Harvey rat sarcoma viral oncogene homolog b [Danio rerio]" . . . . . 100.00 189 97.59 99.40 1.22e-114 . . . . 17678 1 163 no REF NP_001084278 . "Harvey rat sarcoma viral oncogene homolog [Xenopus laevis]" . . . . . 100.00 189 98.80 99.40 5.19e-116 . . . . 17678 1 164 no REF NP_001091711 . "GTPase HRas precursor [Rattus norvegicus]" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 165 no REF NP_001123913 . "GTPase HRas precursor [Rattus norvegicus]" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 166 no SP P01112 . "RecName: Full=GTPase HRas; AltName: Full=H-Ras-1; AltName: Full=Ha-Ras; AltName: Full=Transforming protein p21; AltName: Full=c" . . . . . 100.00 189 100.00 100.00 3.20e-117 . . . . 17678 1 167 no SP P01113 . "RecName: Full=GTPase HRas; AltName: Full=Transforming protein p21/H-Ras; Flags: Precursor" . . . . . 100.00 189 98.80 99.40 1.42e-115 . . . . 17678 1 168 no SP P01114 . "RecName: Full=Transforming protein p29; Contains: RecName: Full=Transforming protein p21; Flags: Precursor" . . . . . 100.00 248 98.19 98.19 3.65e-114 . . . . 17678 1 169 no SP P01115 . "RecName: Full=Transforming protein p29; Contains: RecName: Full=Transforming protein p21; Flags: Precursor" . . . . . 100.00 241 98.19 98.19 1.81e-115 . . . . 17678 1 170 no SP P08642 . "RecName: Full=GTPase HRas; AltName: Full=H-Ras-1; AltName: Full=Transforming protein p21; AltName: Full=c-H-ras; AltName: Full=" . . . . . 100.00 189 98.80 99.40 7.12e-116 . . . . 17678 1 171 no TPG DAA13500 . "TPA: v-Ha-ras Harvey rat sarcoma viral oncogene homolog [Bos taurus]" . . . . . 100.00 189 98.80 99.40 2.82e-115 . . . . 17678 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 17678 1 2 . THR . 17678 1 3 . GLU . 17678 1 4 . TYR . 17678 1 5 . LYS . 17678 1 6 . LEU . 17678 1 7 . VAL . 17678 1 8 . VAL . 17678 1 9 . VAL . 17678 1 10 . GLY . 17678 1 11 . ALA . 17678 1 12 . GLY . 17678 1 13 . GLY . 17678 1 14 . VAL . 17678 1 15 . GLY . 17678 1 16 . LYS . 17678 1 17 . SER . 17678 1 18 . ALA . 17678 1 19 . LEU . 17678 1 20 . THR . 17678 1 21 . ILE . 17678 1 22 . GLN . 17678 1 23 . LEU . 17678 1 24 . ILE . 17678 1 25 . GLN . 17678 1 26 . ASN . 17678 1 27 . HIS . 17678 1 28 . PHE . 17678 1 29 . VAL . 17678 1 30 . ASP . 17678 1 31 . GLU . 17678 1 32 . TYR . 17678 1 33 . ASP . 17678 1 34 . PRO . 17678 1 35 . THR . 17678 1 36 . ILE . 17678 1 37 . GLU . 17678 1 38 . ASP . 17678 1 39 . SER . 17678 1 40 . TYR . 17678 1 41 . ARG . 17678 1 42 . LYS . 17678 1 43 . GLN . 17678 1 44 . VAL . 17678 1 45 . VAL . 17678 1 46 . ILE . 17678 1 47 . ASP . 17678 1 48 . GLY . 17678 1 49 . GLU . 17678 1 50 . THR . 17678 1 51 . CYS . 17678 1 52 . LEU . 17678 1 53 . LEU . 17678 1 54 . ASP . 17678 1 55 . ILE . 17678 1 56 . LEU . 17678 1 57 . ASP . 17678 1 58 . THR . 17678 1 59 . ALA . 17678 1 60 . GLY . 17678 1 61 . GLN . 17678 1 62 . GLU . 17678 1 63 . GLU . 17678 1 64 . TYR . 17678 1 65 . SER . 17678 1 66 . ALA . 17678 1 67 . MET . 17678 1 68 . ARG . 17678 1 69 . ASP . 17678 1 70 . GLN . 17678 1 71 . TYR . 17678 1 72 . MET . 17678 1 73 . ARG . 17678 1 74 . THR . 17678 1 75 . GLY . 17678 1 76 . GLU . 17678 1 77 . GLY . 17678 1 78 . PHE . 17678 1 79 . LEU . 17678 1 80 . CYS . 17678 1 81 . VAL . 17678 1 82 . PHE . 17678 1 83 . ALA . 17678 1 84 . ILE . 17678 1 85 . ASN . 17678 1 86 . ASN . 17678 1 87 . THR . 17678 1 88 . LYS . 17678 1 89 . SER . 17678 1 90 . PHE . 17678 1 91 . GLU . 17678 1 92 . ASP . 17678 1 93 . ILE . 17678 1 94 . HIS . 17678 1 95 . GLN . 17678 1 96 . TYR . 17678 1 97 . ARG . 17678 1 98 . GLU . 17678 1 99 . GLN . 17678 1 100 . ILE . 17678 1 101 . LYS . 17678 1 102 . ARG . 17678 1 103 . VAL . 17678 1 104 . LYS . 17678 1 105 . ASP . 17678 1 106 . SER . 17678 1 107 . ASP . 17678 1 108 . ASP . 17678 1 109 . VAL . 17678 1 110 . PRO . 17678 1 111 . MET . 17678 1 112 . VAL . 17678 1 113 . LEU . 17678 1 114 . VAL . 17678 1 115 . GLY . 17678 1 116 . ASN . 17678 1 117 . LYS . 17678 1 118 . CYS . 17678 1 119 . ASP . 17678 1 120 . LEU . 17678 1 121 . ALA . 17678 1 122 . ALA . 17678 1 123 . ARG . 17678 1 124 . THR . 17678 1 125 . VAL . 17678 1 126 . GLU . 17678 1 127 . SER . 17678 1 128 . ARG . 17678 1 129 . GLN . 17678 1 130 . ALA . 17678 1 131 . GLN . 17678 1 132 . ASP . 17678 1 133 . LEU . 17678 1 134 . ALA . 17678 1 135 . ARG . 17678 1 136 . SER . 17678 1 137 . TYR . 17678 1 138 . GLY . 17678 1 139 . ILE . 17678 1 140 . PRO . 17678 1 141 . TYR . 17678 1 142 . ILE . 17678 1 143 . GLU . 17678 1 144 . THR . 17678 1 145 . SER . 17678 1 146 . ALA . 17678 1 147 . LYS . 17678 1 148 . THR . 17678 1 149 . ARG . 17678 1 150 . GLN . 17678 1 151 . GLY . 17678 1 152 . VAL . 17678 1 153 . GLU . 17678 1 154 . ASP . 17678 1 155 . ALA . 17678 1 156 . PHE . 17678 1 157 . TYR . 17678 1 158 . THR . 17678 1 159 . LEU . 17678 1 160 . VAL . 17678 1 161 . ARG . 17678 1 162 . GLU . 17678 1 163 . ILE . 17678 1 164 . ARG . 17678 1 165 . GLN . 17678 1 166 . HIS . 17678 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 17678 1 . THR 2 2 17678 1 . GLU 3 3 17678 1 . TYR 4 4 17678 1 . LYS 5 5 17678 1 . LEU 6 6 17678 1 . VAL 7 7 17678 1 . VAL 8 8 17678 1 . VAL 9 9 17678 1 . GLY 10 10 17678 1 . ALA 11 11 17678 1 . GLY 12 12 17678 1 . GLY 13 13 17678 1 . VAL 14 14 17678 1 . GLY 15 15 17678 1 . LYS 16 16 17678 1 . SER 17 17 17678 1 . ALA 18 18 17678 1 . LEU 19 19 17678 1 . THR 20 20 17678 1 . ILE 21 21 17678 1 . GLN 22 22 17678 1 . LEU 23 23 17678 1 . ILE 24 24 17678 1 . GLN 25 25 17678 1 . ASN 26 26 17678 1 . HIS 27 27 17678 1 . PHE 28 28 17678 1 . VAL 29 29 17678 1 . ASP 30 30 17678 1 . GLU 31 31 17678 1 . TYR 32 32 17678 1 . ASP 33 33 17678 1 . PRO 34 34 17678 1 . THR 35 35 17678 1 . ILE 36 36 17678 1 . GLU 37 37 17678 1 . ASP 38 38 17678 1 . SER 39 39 17678 1 . TYR 40 40 17678 1 . ARG 41 41 17678 1 . LYS 42 42 17678 1 . GLN 43 43 17678 1 . VAL 44 44 17678 1 . VAL 45 45 17678 1 . ILE 46 46 17678 1 . ASP 47 47 17678 1 . GLY 48 48 17678 1 . GLU 49 49 17678 1 . THR 50 50 17678 1 . CYS 51 51 17678 1 . LEU 52 52 17678 1 . LEU 53 53 17678 1 . ASP 54 54 17678 1 . ILE 55 55 17678 1 . LEU 56 56 17678 1 . ASP 57 57 17678 1 . THR 58 58 17678 1 . ALA 59 59 17678 1 . GLY 60 60 17678 1 . GLN 61 61 17678 1 . GLU 62 62 17678 1 . GLU 63 63 17678 1 . TYR 64 64 17678 1 . SER 65 65 17678 1 . ALA 66 66 17678 1 . MET 67 67 17678 1 . ARG 68 68 17678 1 . ASP 69 69 17678 1 . GLN 70 70 17678 1 . TYR 71 71 17678 1 . MET 72 72 17678 1 . ARG 73 73 17678 1 . THR 74 74 17678 1 . GLY 75 75 17678 1 . GLU 76 76 17678 1 . GLY 77 77 17678 1 . PHE 78 78 17678 1 . LEU 79 79 17678 1 . CYS 80 80 17678 1 . VAL 81 81 17678 1 . PHE 82 82 17678 1 . ALA 83 83 17678 1 . ILE 84 84 17678 1 . ASN 85 85 17678 1 . ASN 86 86 17678 1 . THR 87 87 17678 1 . LYS 88 88 17678 1 . SER 89 89 17678 1 . PHE 90 90 17678 1 . GLU 91 91 17678 1 . ASP 92 92 17678 1 . ILE 93 93 17678 1 . HIS 94 94 17678 1 . GLN 95 95 17678 1 . TYR 96 96 17678 1 . ARG 97 97 17678 1 . GLU 98 98 17678 1 . GLN 99 99 17678 1 . ILE 100 100 17678 1 . LYS 101 101 17678 1 . ARG 102 102 17678 1 . VAL 103 103 17678 1 . LYS 104 104 17678 1 . ASP 105 105 17678 1 . SER 106 106 17678 1 . ASP 107 107 17678 1 . ASP 108 108 17678 1 . VAL 109 109 17678 1 . PRO 110 110 17678 1 . MET 111 111 17678 1 . VAL 112 112 17678 1 . LEU 113 113 17678 1 . VAL 114 114 17678 1 . GLY 115 115 17678 1 . ASN 116 116 17678 1 . LYS 117 117 17678 1 . CYS 118 118 17678 1 . ASP 119 119 17678 1 . LEU 120 120 17678 1 . ALA 121 121 17678 1 . ALA 122 122 17678 1 . ARG 123 123 17678 1 . THR 124 124 17678 1 . VAL 125 125 17678 1 . GLU 126 126 17678 1 . SER 127 127 17678 1 . ARG 128 128 17678 1 . GLN 129 129 17678 1 . ALA 130 130 17678 1 . GLN 131 131 17678 1 . ASP 132 132 17678 1 . LEU 133 133 17678 1 . ALA 134 134 17678 1 . ARG 135 135 17678 1 . SER 136 136 17678 1 . TYR 137 137 17678 1 . GLY 138 138 17678 1 . ILE 139 139 17678 1 . PRO 140 140 17678 1 . TYR 141 141 17678 1 . ILE 142 142 17678 1 . GLU 143 143 17678 1 . THR 144 144 17678 1 . SER 145 145 17678 1 . ALA 146 146 17678 1 . LYS 147 147 17678 1 . THR 148 148 17678 1 . ARG 149 149 17678 1 . GLN 150 150 17678 1 . GLY 151 151 17678 1 . VAL 152 152 17678 1 . GLU 153 153 17678 1 . ASP 154 154 17678 1 . ALA 155 155 17678 1 . PHE 156 156 17678 1 . TYR 157 157 17678 1 . THR 158 158 17678 1 . LEU 159 159 17678 1 . VAL 160 160 17678 1 . ARG 161 161 17678 1 . GLU 162 162 17678 1 . ILE 163 163 17678 1 . ARG 164 164 17678 1 . GLN 165 165 17678 1 . HIS 166 166 17678 1 stop_ save_ save_GNP _Entity.Sf_category entity _Entity.Sf_framecode GNP _Entity.Entry_ID 17678 _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 . 17678 2 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 17678 _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 . 17678 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 17678 _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 $HRas166 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17678 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 17678 _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 $HRas166 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 17678 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 17678 _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 2008-12-05 _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 May 31 12:11:01 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=1/Mg/q+2 InChI InChI 1.02b 17678 MG JLVVSXFLKOJNIY-UHFFFAOYAC InChIKey InChI 1.02b 17678 MG [Mg++] SMILES CACTVS 3.341 17678 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 17678 MG [Mg+2] SMILES ACDLabs 10.04 17678 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 17678 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17678 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 17678 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17678 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 . 17678 MG stop_ save_ save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 17678 _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 2008-10-14 _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 May 31 12:17:00 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 17678 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 17678 GNP InChI=1/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/f/h14-15,20-21,23,25H,11H2 InChI InChI 1.02b 17678 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 17678 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 17678 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 17678 GNP UQABYHGXWYXDTK-SADWDOFADT InChIKey InChI 1.02b 17678 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 17678 GNP 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 17678 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 . 17678 GNP O1G . O1G . . O . . N 0 . . . . no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 17678 GNP O2G . O2G . . O . . N 0 . . . . no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 17678 GNP O3G . O3G . . O . . N 0 . . . . no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 17678 GNP N3B . N3B . . N . . N 0 . . . . no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 17678 GNP PB . PB . . P . . R 0 . . . . no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 17678 GNP O1B . O1B . . O . . N 0 . . . . no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 17678 GNP O2B . O2B . . O . . N 0 . . . . no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 17678 GNP O3A . O3A . . O . . N 0 . . . . no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 17678 GNP PA . PA . . P . . S 0 . . . . no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 17678 GNP O1A . O1A . . O . . N 0 . . . . no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 17678 GNP O2A . O2A . . O . . N 0 . . . . no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 17678 GNP O5' . O5' . . O . . N 0 . . . . no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 17678 GNP C5' . C5' . . C . . N 0 . . . . no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 17678 GNP C4' . C4' . . C . . R 0 . . . . no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 17678 GNP O4' . O4' . . O . . N 0 . . . . no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 17678 GNP C3' . C3' . . C . . S 0 . . . . no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 17678 GNP O3' . O3' . . O . . N 0 . . . . no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 17678 GNP C2' . C2' . . C . . R 0 . . . . no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 17678 GNP O2' . O2' . . O . . N 0 . . . . no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 17678 GNP C1' . C1' . . C . . R 0 . . . . no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 17678 GNP N9 . N9 . . N . . N 0 . . . . yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 17678 GNP C8 . C8 . . C . . N 0 . . . . yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 17678 GNP N7 . N7 . . N . . N 0 . . . . yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 17678 GNP C5 . C5 . . C . . N 0 . . . . yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 17678 GNP C6 . C6 . . C . . N 0 . . . . yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 17678 GNP O6 . O6 . . O . . N 0 . . . . no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 17678 GNP N1 . N1 . . N . . N 0 . . . . yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 17678 GNP C2 . C2 . . C . . N 0 . . . . yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 17678 GNP N2 . N2 . . N . . N 0 . . . . no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 17678 GNP N3 . N3 . . N . . N 0 . . . . yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 17678 GNP C4 . C4 . . C . . N 0 . . . . yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 17678 GNP HOG2 . HOG2 . . H . . N 0 . . . . no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 17678 GNP HOG3 . HOG3 . . H . . N 0 . . . . no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 17678 GNP HNB3 . HNB3 . . H . . N 0 . . . . no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 17678 GNP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 17678 GNP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 17678 GNP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 17678 GNP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 17678 GNP H4' . H4' . . H . . N 0 . . . . no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 17678 GNP H3' . H3' . . H . . N 0 . . . . no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 17678 GNP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 17678 GNP H2' . H2' . . H . . N 0 . . . . no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 17678 GNP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 17678 GNP H1' . H1' . . H . . N 0 . . . . no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 17678 GNP H8 . H8 . . H . . N 0 . . . . no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 17678 GNP HN1 . HN1 . . H . . N 0 . . . . no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 17678 GNP HN21 . HN21 . . H . . N 0 . . . . no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 17678 GNP HN22 . HN22 . . H . . N 0 . . . . no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 17678 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 . 17678 GNP 2 . SING PG O2G no N 2 . 17678 GNP 3 . SING PG O3G no N 3 . 17678 GNP 4 . SING PG N3B no N 4 . 17678 GNP 5 . SING O2G HOG2 no N 5 . 17678 GNP 6 . SING O3G HOG3 no N 6 . 17678 GNP 7 . SING N3B PB no N 7 . 17678 GNP 8 . SING N3B HNB3 no N 8 . 17678 GNP 9 . DOUB PB O1B no N 9 . 17678 GNP 10 . SING PB O2B no N 10 . 17678 GNP 11 . SING PB O3A no N 11 . 17678 GNP 12 . SING O2B HOB2 no N 12 . 17678 GNP 13 . SING O3A PA no N 13 . 17678 GNP 14 . DOUB PA O1A no N 14 . 17678 GNP 15 . SING PA O2A no N 15 . 17678 GNP 16 . SING PA O5' no N 16 . 17678 GNP 17 . SING O2A HOA2 no N 17 . 17678 GNP 18 . SING O5' C5' no N 18 . 17678 GNP 19 . SING C5' C4' no N 19 . 17678 GNP 20 . SING C5' H5'2 no N 20 . 17678 GNP 21 . SING C5' H5'1 no N 21 . 17678 GNP 22 . SING C4' O4' no N 22 . 17678 GNP 23 . SING C4' C3' no N 23 . 17678 GNP 24 . SING C4' H4' no N 24 . 17678 GNP 25 . SING O4' C1' no N 25 . 17678 GNP 26 . SING C3' O3' no N 26 . 17678 GNP 27 . SING C3' C2' no N 27 . 17678 GNP 28 . SING C3' H3' no N 28 . 17678 GNP 29 . SING O3' HO3' no N 29 . 17678 GNP 30 . SING C2' O2' no N 30 . 17678 GNP 31 . SING C2' C1' no N 31 . 17678 GNP 32 . SING C2' H2' no N 32 . 17678 GNP 33 . SING O2' HO2' no N 33 . 17678 GNP 34 . SING C1' N9 no N 34 . 17678 GNP 35 . SING C1' H1' no N 35 . 17678 GNP 36 . SING N9 C8 yes N 36 . 17678 GNP 37 . SING N9 C4 yes N 37 . 17678 GNP 38 . DOUB C8 N7 yes N 38 . 17678 GNP 39 . SING C8 H8 no N 39 . 17678 GNP 40 . SING N7 C5 yes N 40 . 17678 GNP 41 . SING C5 C6 yes N 41 . 17678 GNP 42 . DOUB C5 C4 yes N 42 . 17678 GNP 43 . DOUB C6 O6 no N 43 . 17678 GNP 44 . SING C6 N1 yes N 44 . 17678 GNP 45 . SING N1 C2 yes N 45 . 17678 GNP 46 . SING N1 HN1 no N 46 . 17678 GNP 47 . SING C2 N2 no N 47 . 17678 GNP 48 . DOUB C2 N3 yes N 48 . 17678 GNP 49 . SING N2 HN21 no N 49 . 17678 GNP 50 . SING N2 HN22 no N 50 . 17678 GNP 51 . SING N3 C4 yes N 51 . 17678 GNP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17678 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.05 mM 15N-13C H-Ras(1-166)-GNP, pH 7.2, 10mM TRIS, 10 mM NaCl, 5mM MgCl2, 1mM DTT, 0.01% NaN3, 0.1mM EDTA, 1/10 Roche Inhibitors, 1mM GNP in a Shigemi thin-walled tube, 0.33 ml 20 C' _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 HRas166 '[U-99% 13C; U-99% 15N]' . . 1 $HRas166 . . 1.05 . . mM 0.1 . . . 17678 1 2 'magnesium chloride' 'natural abundance' . . 3 $MG . . 5 . . mM 0.1 . . . 17678 1 3 GNP 'natural abundance' . . 2 $GNP . . 1 . . mM 0.1 . . . 17678 1 4 TRIS 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 17678 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 17678 1 6 DTT 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 17678 1 7 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % 0.0001 . . . 17678 1 8 'roche inhibitors' 'natural abundance' . . . . . . 0.1 . . x 0.001 . . . 17678 1 9 EDTA 'natural abundance' . . . . . . 0.1 . . mM 0.01 . . . 17678 1 10 H20 'natural abundance' . . . . . . 90 . . % . . . . 17678 1 11 D20 'natural abundance' . . . . . . 10 . . % . . . . 17678 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 17678 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 17678 1 pressure 1 . atm 17678 1 temperature 293.15 0.1 K 17678 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17678 _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 . . 17678 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17678 1 'data analysis' 17678 1 'peak picking' 17678 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 17678 _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 17678 _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 . . . 17678 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 17678 _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 . . . . . . . . . . . . . . . . 17678 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 1 6 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17678 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 17678 _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 0.00 na indirect 0.251449530 . . . . . . . . . 17678 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17678 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17678 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 17678 _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' . . . 17678 1 2 '3D HNCO' . . . 17678 1 3 '3D HNCA' . . . 17678 1 4 '3D HNCACB' . . . 17678 1 5 '3D HN(CO)CA' . . . 17678 1 6 '3D HN(CO)CACB' . . . 17678 1 8 '3D 1H-15N NOESY' . . . 17678 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 13 173.217 0.014 2 1 . . . . 1 MET C . 17678 1 2 . 1 1 1 1 MET CA C 13 55.144 0.051 4 1 . . . . 1 MET CA . 17678 1 3 . 1 1 1 1 MET CB C 13 33.883 0.005 2 1 . . . . 1 MET CB . 17678 1 4 . 1 1 2 2 THR H H 1 8.890 0.002 12 1 . . . . 2 THR H . 17678 1 5 . 1 1 2 2 THR C C 13 171.722 0.025 3 1 . . . . 2 THR C . 17678 1 6 . 1 1 2 2 THR CA C 13 63.609 0.090 6 1 . . . . 2 THR CA . 17678 1 7 . 1 1 2 2 THR CB C 13 69.427 0.041 2 1 . . . . 2 THR CB . 17678 1 8 . 1 1 2 2 THR N N 15 124.478 0.022 12 1 . . . . 2 THR N . 17678 1 9 . 1 1 3 3 GLU H H 1 8.328 0.002 13 1 . . . . 3 GLU H . 17678 1 10 . 1 1 3 3 GLU C C 13 175.017 0.013 3 1 . . . . 3 GLU C . 17678 1 11 . 1 1 3 3 GLU CA C 13 53.832 0.056 6 1 . . . . 3 GLU CA . 17678 1 12 . 1 1 3 3 GLU CB C 13 31.898 0.046 3 1 . . . . 3 GLU CB . 17678 1 13 . 1 1 3 3 GLU N N 15 126.611 0.009 13 1 . . . . 3 GLU N . 17678 1 14 . 1 1 4 4 TYR H H 1 8.649 0.003 13 1 . . . . 4 TYR H . 17678 1 15 . 1 1 4 4 TYR C C 13 174.604 0.010 3 1 . . . . 4 TYR C . 17678 1 16 . 1 1 4 4 TYR CA C 13 56.738 0.057 6 1 . . . . 4 TYR CA . 17678 1 17 . 1 1 4 4 TYR CB C 13 41.646 0.039 3 1 . . . . 4 TYR CB . 17678 1 18 . 1 1 4 4 TYR N N 15 121.880 0.02 13 1 . . . . 4 TYR N . 17678 1 19 . 1 1 5 5 LYS H H 1 9.113 0.003 13 1 . . . . 5 LYS H . 17678 1 20 . 1 1 5 5 LYS C C 13 175.257 0.007 2 1 . . . . 5 LYS C . 17678 1 21 . 1 1 5 5 LYS CA C 13 55.293 0.055 6 1 . . . . 5 LYS CA . 17678 1 22 . 1 1 5 5 LYS CB C 13 31.955 0.035 3 1 . . . . 5 LYS CB . 17678 1 23 . 1 1 5 5 LYS N N 15 123.861 0.02 13 1 . . . . 5 LYS N . 17678 1 24 . 1 1 6 6 LEU H H 1 9.134 0.002 10 1 . . . . 6 LEU H . 17678 1 25 . 1 1 6 6 LEU C C 13 175.690 0.050 1 1 . . . . 6 LEU C . 17678 1 26 . 1 1 6 6 LEU CA C 13 52.752 0.071 6 1 . . . . 6 LEU CA . 17678 1 27 . 1 1 6 6 LEU CB C 13 43.134 0.146 2 1 . . . . 6 LEU CB . 17678 1 28 . 1 1 6 6 LEU N N 15 125.810 0.009 10 1 . . . . 6 LEU N . 17678 1 29 . 1 1 7 7 VAL H H 1 8.068 0.003 12 1 . . . . 7 VAL H . 17678 1 30 . 1 1 7 7 VAL C C 13 174.063 0.006 2 1 . . . . 7 VAL C . 17678 1 31 . 1 1 7 7 VAL CA C 13 60.954 0.046 5 1 . . . . 7 VAL CA . 17678 1 32 . 1 1 7 7 VAL CB C 13 33.957 0.050 1 1 . . . . 7 VAL CB . 17678 1 33 . 1 1 7 7 VAL N N 15 122.025 0.020 12 1 . . . . 7 VAL N . 17678 1 34 . 1 1 8 8 VAL C C 13 175.173 0.003 2 1 . . . . 8 VAL C . 17678 1 35 . 1 1 8 8 VAL CA C 13 61.281 1.384 4 1 . . . . 8 VAL CA . 17678 1 36 . 1 1 8 8 VAL CB C 13 32.449 0.013 2 1 . . . . 8 VAL CB . 17678 1 37 . 1 1 8 8 VAL N N 15 129.169 0.02 6 1 . . . . 8 VAL N . 17678 1 38 . 1 1 9 9 VAL H H 1 9.055 0.028 12 1 . . . . 9 VAL H . 17678 1 39 . 1 1 9 9 VAL CA C 13 58.948 0.050 1 1 . . . . 9 VAL CA . 17678 1 40 . 1 1 9 9 VAL CB C 13 33.910 1.475 2 1 . . . . 9 VAL CB . 17678 1 41 . 1 1 9 9 VAL N N 15 120.199 0.098 12 1 . . . . 9 VAL N . 17678 1 42 . 1 1 10 10 GLY C C 13 172.663 0.050 1 1 . . . . 10 GLY C . 17678 1 43 . 1 1 10 10 GLY CA C 13 43.673 0.021 2 1 . . . . 10 GLY CA . 17678 1 44 . 1 1 11 11 ALA H H 1 9.155 0.002 6 1 . . . . 11 ALA H . 17678 1 45 . 1 1 11 11 ALA CA C 13 52.618 0.050 1 1 . . . . 11 ALA CA . 17678 1 46 . 1 1 11 11 ALA CB C 13 19.259 0.050 1 1 . . . . 11 ALA CB . 17678 1 47 . 1 1 11 11 ALA N N 15 123.633 0.02 6 1 . . . . 11 ALA N . 17678 1 48 . 1 1 12 12 GLY C C 13 176.582 0.050 1 1 . . . . 12 GLY C . 17678 1 49 . 1 1 12 12 GLY CA C 13 46.358 0.100 2 1 . . . . 12 GLY CA . 17678 1 50 . 1 1 13 13 GLY H H 1 9.021 0.015 4 1 . . . . 13 GLY H . 17678 1 51 . 1 1 13 13 GLY C C 13 174.389 0.050 1 1 . . . . 13 GLY C . 17678 1 52 . 1 1 13 13 GLY CA C 13 46.243 0.045 4 1 . . . . 13 GLY CA . 17678 1 53 . 1 1 13 13 GLY N N 15 113.459 0.02 4 1 . . . . 13 GLY N . 17678 1 54 . 1 1 14 14 VAL H H 1 7.388 0.002 10 1 . . . . 14 VAL H . 17678 1 55 . 1 1 14 14 VAL C C 13 174.450 0.022 3 1 . . . . 14 VAL C . 17678 1 56 . 1 1 14 14 VAL CA C 13 62.880 0.054 6 1 . . . . 14 VAL CA . 17678 1 57 . 1 1 14 14 VAL CB C 13 31.919 0.007 2 1 . . . . 14 VAL CB . 17678 1 58 . 1 1 14 14 VAL N N 15 112.398 0.015 10 1 . . . . 14 VAL N . 17678 1 59 . 1 1 15 15 GLY H H 1 8.268 0.002 11 1 . . . . 15 GLY H . 17678 1 60 . 1 1 15 15 GLY C C 13 173.351 0.007 2 1 . . . . 15 GLY C . 17678 1 61 . 1 1 15 15 GLY CA C 13 45.870 0.050 5 1 . . . . 15 GLY CA . 17678 1 62 . 1 1 15 15 GLY N N 15 108.110 0.011 11 1 . . . . 15 GLY N . 17678 1 63 . 1 1 16 16 LYS H H 1 8.900 0.012 6 1 . . . . 16 LYS H . 17678 1 64 . 1 1 16 16 LYS C C 13 179.061 0.050 1 1 . . . . 16 LYS C . 17678 1 65 . 1 1 16 16 LYS CA C 13 61.245 0.141 4 1 . . . . 16 LYS CA . 17678 1 66 . 1 1 16 16 LYS N N 15 123.237 0.016 6 1 . . . . 16 LYS N . 17678 1 67 . 1 1 17 17 SER H H 1 9.435 0.002 5 1 . . . . 17 SER H . 17678 1 68 . 1 1 17 17 SER C C 13 175.701 0.050 1 1 . . . . 17 SER C . 17678 1 69 . 1 1 17 17 SER N N 15 120.287 0.051 5 1 . . . . 17 SER N . 17678 1 70 . 1 1 18 18 ALA H H 1 9.473 0.001 5 1 . . . . 18 ALA H . 17678 1 71 . 1 1 18 18 ALA C C 13 182.055 0.031 3 1 . . . . 18 ALA C . 17678 1 72 . 1 1 18 18 ALA CA C 13 54.497 0.104 6 1 . . . . 18 ALA CA . 17678 1 73 . 1 1 18 18 ALA CB C 13 18.340 0.002 2 1 . . . . 18 ALA CB . 17678 1 74 . 1 1 18 18 ALA N N 15 125.286 0.027 5 1 . . . . 18 ALA N . 17678 1 75 . 1 1 19 19 LEU H H 1 8.776 0.003 13 1 . . . . 19 LEU H . 17678 1 76 . 1 1 19 19 LEU C C 13 177.457 0.019 2 1 . . . . 19 LEU C . 17678 1 77 . 1 1 19 19 LEU CA C 13 58.849 0.067 5 1 . . . . 19 LEU CA . 17678 1 78 . 1 1 19 19 LEU CB C 13 43.139 0.060 3 1 . . . . 19 LEU CB . 17678 1 79 . 1 1 19 19 LEU N N 15 120.338 0.026 13 1 . . . . 19 LEU N . 17678 1 80 . 1 1 20 20 THR H H 1 7.553 0.006 9 1 . . . . 20 THR H . 17678 1 81 . 1 1 20 20 THR CB C 13 68.186 0.021 2 1 . . . . 20 THR CB . 17678 1 82 . 1 1 20 20 THR N N 15 117.234 0.023 9 1 . . . . 20 THR N . 17678 1 83 . 1 1 21 21 ILE C C 13 179.194 0.050 1 1 . . . . 21 ILE C . 17678 1 84 . 1 1 21 21 ILE CA C 13 64.541 0.022 4 1 . . . . 21 ILE CA . 17678 1 85 . 1 1 22 22 GLN H H 1 7.921 0.004 8 1 . . . . 22 GLN H . 17678 1 86 . 1 1 22 22 GLN C C 13 179.251 0.050 1 1 . . . . 22 GLN C . 17678 1 87 . 1 1 22 22 GLN CA C 13 59.195 0.046 6 1 . . . . 22 GLN CA . 17678 1 88 . 1 1 22 22 GLN N N 15 120.814 0.004 8 1 . . . . 22 GLN N . 17678 1 89 . 1 1 23 23 LEU H H 1 7.638 0.004 9 1 . . . . 23 LEU H . 17678 1 90 . 1 1 23 23 LEU C C 13 178.178 0.010 2 1 . . . . 23 LEU C . 17678 1 91 . 1 1 23 23 LEU CA C 13 58.182 0.075 6 1 . . . . 23 LEU CA . 17678 1 92 . 1 1 23 23 LEU CB C 13 40.632 0.006 2 1 . . . . 23 LEU CB . 17678 1 93 . 1 1 23 23 LEU N N 15 120.389 0.008 9 1 . . . . 23 LEU N . 17678 1 94 . 1 1 24 24 ILE H H 1 8.121 0.004 12 1 . . . . 24 ILE H . 17678 1 95 . 1 1 24 24 ILE C C 13 177.486 0.018 3 1 . . . . 24 ILE C . 17678 1 96 . 1 1 24 24 ILE CA C 13 62.038 0.037 6 1 . . . . 24 ILE CA . 17678 1 97 . 1 1 24 24 ILE CB C 13 37.202 0.084 3 1 . . . . 24 ILE CB . 17678 1 98 . 1 1 24 24 ILE N N 15 114.076 0.028 12 1 . . . . 24 ILE N . 17678 1 99 . 1 1 25 25 GLN H H 1 8.915 0.005 13 1 . . . . 25 GLN H . 17678 1 100 . 1 1 25 25 GLN C C 13 176.099 0.010 3 1 . . . . 25 GLN C . 17678 1 101 . 1 1 25 25 GLN CA C 13 55.214 0.039 5 1 . . . . 25 GLN CA . 17678 1 102 . 1 1 25 25 GLN CB C 13 30.425 0.136 3 1 . . . . 25 GLN CB . 17678 1 103 . 1 1 25 25 GLN N N 15 116.113 0.018 13 1 . . . . 25 GLN N . 17678 1 104 . 1 1 26 26 ASN H H 1 7.934 0.004 12 1 . . . . 26 ASN H . 17678 1 105 . 1 1 26 26 ASN C C 13 173.923 0.009 2 1 . . . . 26 ASN C . 17678 1 106 . 1 1 26 26 ASN CA C 13 54.525 0.096 5 1 . . . . 26 ASN CA . 17678 1 107 . 1 1 26 26 ASN CB C 13 37.263 0.150 2 1 . . . . 26 ASN CB . 17678 1 108 . 1 1 26 26 ASN N N 15 116.620 0.001 12 1 . . . . 26 ASN N . 17678 1 109 . 1 1 27 27 HIS H H 1 6.669 0.003 9 1 . . . . 27 HIS H . 17678 1 110 . 1 1 27 27 HIS C C 13 172.504 0.050 1 1 . . . . 27 HIS C . 17678 1 111 . 1 1 27 27 HIS CA C 13 54.586 0.050 1 1 . . . . 27 HIS CA . 17678 1 112 . 1 1 27 27 HIS CB C 13 33.023 0.050 1 1 . . . . 27 HIS CB . 17678 1 113 . 1 1 27 27 HIS N N 15 111.997 0.028 9 1 . . . . 27 HIS N . 17678 1 114 . 1 1 28 28 PHE H H 1 8.355 0.050 1 1 . . . . 28 PHE H . 17678 1 115 . 1 1 28 28 PHE N N 15 122.565 0.02 1 1 . . . . 28 PHE N . 17678 1 116 . 1 1 34 34 PRO C C 13 175.702 0.050 0 1 . . . . 34 PRO C . 17678 1 117 . 1 1 34 34 PRO CA C 13 54.645 0.050 0 1 . . . . 34 PRO CA . 17678 1 118 . 1 1 34 34 PRO CB C 13 31.607 0.050 0 1 . . . . 34 PRO CB . 17678 1 119 . 1 1 35 35 THR C C 13 173.929 0.050 0 1 . . . . 35 THR C . 17678 1 120 . 1 1 35 35 THR CA C 13 63.885 0.050 0 1 . . . . 35 THR CA . 17678 1 121 . 1 1 35 35 THR CB C 13 68.244 0.050 0 1 . . . . 35 THR CB . 17678 1 122 . 1 1 36 36 ILE CA C 13 56.868 0.050 0 1 . . . . 36 ILE CA . 17678 1 123 . 1 1 38 38 ASP C C 13 174.435 0.050 0 1 . . . . 38 ASP C . 17678 1 124 . 1 1 38 38 ASP CA C 13 54.473 0.050 0 1 . . . . 38 ASP CA . 17678 1 125 . 1 1 38 38 ASP CB C 13 39.624 0.050 0 1 . . . . 38 ASP CB . 17678 1 126 . 1 1 39 39 SER C C 13 173.169 0.050 1 1 . . . . 39 SER C . 17678 1 127 . 1 1 39 39 SER CA C 13 56.999 0.067 2 1 . . . . 39 SER CA . 17678 1 128 . 1 1 39 39 SER CB C 13 65.034 0.050 0 1 . . . . 39 SER CB . 17678 1 129 . 1 1 40 40 TYR H H 1 9.000 0.004 4 1 . . . . 40 TYR H . 17678 1 130 . 1 1 40 40 TYR C C 13 172.904 0.027 2 1 . . . . 40 TYR C . 17678 1 131 . 1 1 40 40 TYR CA C 13 56.848 0.011 4 1 . . . . 40 TYR CA . 17678 1 132 . 1 1 40 40 TYR CB C 13 64.994 0.028 2 1 . . . . 40 TYR CB . 17678 1 133 . 1 1 40 40 TYR N N 15 122.048 0.019 4 1 . . . . 40 TYR N . 17678 1 134 . 1 1 41 41 ARG H H 1 8.333 0.003 12 1 . . . . 41 ARG H . 17678 1 135 . 1 1 41 41 ARG C C 13 176.026 0.009 3 1 . . . . 41 ARG C . 17678 1 136 . 1 1 41 41 ARG CA C 13 54.372 0.114 5 1 . . . . 41 ARG CA . 17678 1 137 . 1 1 41 41 ARG CB C 13 34.297 0.050 1 1 . . . . 41 ARG CB . 17678 1 138 . 1 1 41 41 ARG N N 15 122.259 0.02 12 1 . . . . 41 ARG N . 17678 1 139 . 1 1 42 42 LYS H H 1 8.674 0.002 10 1 . . . . 42 LYS H . 17678 1 140 . 1 1 42 42 LYS C C 13 173.706 0.005 2 1 . . . . 42 LYS C . 17678 1 141 . 1 1 42 42 LYS CA C 13 55.758 0.027 3 1 . . . . 42 LYS CA . 17678 1 142 . 1 1 42 42 LYS CB C 13 35.938 1.751 2 1 . . . . 42 LYS CB . 17678 1 143 . 1 1 42 42 LYS N N 15 122.764 0.055 10 1 . . . . 42 LYS N . 17678 1 144 . 1 1 43 43 GLN H H 1 8.874 0.002 8 1 . . . . 43 GLN H . 17678 1 145 . 1 1 43 43 GLN C C 13 175.210 0.019 3 1 . . . . 43 GLN C . 17678 1 146 . 1 1 43 43 GLN CA C 13 55.657 0.090 6 1 . . . . 43 GLN CA . 17678 1 147 . 1 1 43 43 GLN CB C 13 29.829 0.065 2 1 . . . . 43 GLN CB . 17678 1 148 . 1 1 43 43 GLN N N 15 129.045 0.016 8 1 . . . . 43 GLN N . 17678 1 149 . 1 1 44 44 VAL H H 1 9.035 0.002 13 1 . . . . 44 VAL H . 17678 1 150 . 1 1 44 44 VAL C C 13 173.109 0.005 3 1 . . . . 44 VAL C . 17678 1 151 . 1 1 44 44 VAL CA C 13 59.521 0.168 6 1 . . . . 44 VAL CA . 17678 1 152 . 1 1 44 44 VAL CB C 13 36.112 0.144 3 1 . . . . 44 VAL CB . 17678 1 153 . 1 1 44 44 VAL N N 15 120.885 0.014 13 1 . . . . 44 VAL N . 17678 1 154 . 1 1 45 45 VAL H H 1 8.045 0.002 13 1 . . . . 45 VAL H . 17678 1 155 . 1 1 45 45 VAL C C 13 175.441 0.021 3 1 . . . . 45 VAL C . 17678 1 156 . 1 1 45 45 VAL CB C 13 32.368 0.032 3 1 . . . . 45 VAL CB . 17678 1 157 . 1 1 45 45 VAL N N 15 121.106 0.014 13 1 . . . . 45 VAL N . 17678 1 158 . 1 1 46 46 ILE H H 1 8.115 0.003 13 1 . . . . 46 ILE H . 17678 1 159 . 1 1 46 46 ILE C C 13 176.266 0.057 3 1 . . . . 46 ILE C . 17678 1 160 . 1 1 46 46 ILE CA C 13 60.187 0.050 6 1 . . . . 46 ILE CA . 17678 1 161 . 1 1 46 46 ILE CB C 13 40.063 0.096 2 1 . . . . 46 ILE CB . 17678 1 162 . 1 1 46 46 ILE N N 15 125.764 0.022 13 1 . . . . 46 ILE N . 17678 1 163 . 1 1 47 47 ASP H H 1 9.522 0.005 11 1 . . . . 47 ASP H . 17678 1 164 . 1 1 47 47 ASP C C 13 176.132 0.010 2 1 . . . . 47 ASP C . 17678 1 165 . 1 1 47 47 ASP CA C 13 55.290 0.042 5 1 . . . . 47 ASP CA . 17678 1 166 . 1 1 47 47 ASP CB C 13 39.128 0.133 3 1 . . . . 47 ASP CB . 17678 1 167 . 1 1 47 47 ASP N N 15 130.550 0.042 11 1 . . . . 47 ASP N . 17678 1 168 . 1 1 48 48 GLY H H 1 8.273 0.002 10 1 . . . . 48 GLY H . 17678 1 169 . 1 1 48 48 GLY C C 13 173.185 0.004 2 1 . . . . 48 GLY C . 17678 1 170 . 1 1 48 48 GLY CA C 13 45.211 0.093 6 1 . . . . 48 GLY CA . 17678 1 171 . 1 1 48 48 GLY N N 15 135.858 0.005 10 1 . . . . 48 GLY N . 17678 1 172 . 1 1 49 49 GLU H H 1 7.668 0.003 11 1 . . . . 49 GLU H . 17678 1 173 . 1 1 49 49 GLU C C 13 175.610 0.012 3 1 . . . . 49 GLU C . 17678 1 174 . 1 1 49 49 GLU CA C 13 54.638 0.049 6 1 . . . . 49 GLU CA . 17678 1 175 . 1 1 49 49 GLU CB C 13 31.788 0.071 3 1 . . . . 49 GLU CB . 17678 1 176 . 1 1 49 49 GLU N N 15 122.383 0.02 11 1 . . . . 49 GLU N . 17678 1 177 . 1 1 50 50 THR H H 1 8.883 0.005 13 1 . . . . 50 THR H . 17678 1 178 . 1 1 50 50 THR C C 13 173.494 0.012 2 1 . . . . 50 THR C . 17678 1 179 . 1 1 50 50 THR CA C 13 63.727 0.093 6 1 . . . . 50 THR CA . 17678 1 180 . 1 1 50 50 THR CB C 13 68.349 0.129 3 1 . . . . 50 THR CB . 17678 1 181 . 1 1 50 50 THR N N 15 125.966 0.026 13 1 . . . . 50 THR N . 17678 1 182 . 1 1 51 51 CYS H H 1 9.424 0.003 12 1 . . . . 51 CYS H . 17678 1 183 . 1 1 51 51 CYS C C 13 170.865 0.014 3 1 . . . . 51 CYS C . 17678 1 184 . 1 1 51 51 CYS CA C 13 56.461 0.074 6 1 . . . . 51 CYS CA . 17678 1 185 . 1 1 51 51 CYS CB C 13 31.419 0.004 3 1 . . . . 51 CYS CB . 17678 1 186 . 1 1 51 51 CYS N N 15 124.162 0.017 12 1 . . . . 51 CYS N . 17678 1 187 . 1 1 52 52 LEU H H 1 8.710 0.003 13 1 . . . . 52 LEU H . 17678 1 188 . 1 1 52 52 LEU C C 13 174.959 0.004 2 1 . . . . 52 LEU C . 17678 1 189 . 1 1 52 52 LEU CA C 13 53.516 0.107 6 1 . . . . 52 LEU CA . 17678 1 190 . 1 1 52 52 LEU CB C 13 44.262 0.018 2 1 . . . . 52 LEU CB . 17678 1 191 . 1 1 52 52 LEU N N 15 121.937 0.014 13 1 . . . . 52 LEU N . 17678 1 192 . 1 1 53 53 LEU H H 1 9.025 0.002 7 1 . . . . 53 LEU H . 17678 1 193 . 1 1 53 53 LEU C C 13 174.892 0.050 1 1 . . . . 53 LEU C . 17678 1 194 . 1 1 53 53 LEU CA C 13 53.706 0.082 4 1 . . . . 53 LEU CA . 17678 1 195 . 1 1 53 53 LEU N N 15 123.474 0.013 7 1 . . . . 53 LEU N . 17678 1 196 . 1 1 54 54 ASP H H 1 9.041 0.004 6 1 . . . . 54 ASP H . 17678 1 197 . 1 1 54 54 ASP CA C 13 53.011 0.050 0 1 . . . . 54 ASP CA . 17678 1 198 . 1 1 54 54 ASP N N 15 123.990 0.02 6 1 . . . . 54 ASP N . 17678 1 199 . 1 1 55 55 ILE H H 1 9.179 0.005 3 1 . . . . 55 ILE H . 17678 1 200 . 1 1 55 55 ILE C C 13 174.374 0.050 1 1 . . . . 55 ILE C . 17678 1 201 . 1 1 55 55 ILE CA C 13 60.486 0.063 6 1 . . . . 55 ILE CA . 17678 1 202 . 1 1 55 55 ILE CB C 13 43.310 0.050 1 1 . . . . 55 ILE CB . 17678 1 203 . 1 1 55 55 ILE N N 15 124.113 0.02 3 1 . . . . 55 ILE N . 17678 1 204 . 1 1 56 56 LEU H H 1 8.908 0.003 9 1 . . . . 56 LEU H . 17678 1 205 . 1 1 56 56 LEU CA C 13 53.854 0.054 2 1 . . . . 56 LEU CA . 17678 1 206 . 1 1 56 56 LEU N N 15 130.270 0.015 9 1 . . . . 56 LEU N . 17678 1 207 . 1 1 76 76 GLU C C 13 176.462 0.001 2 1 . . . . 76 GLU C . 17678 1 208 . 1 1 76 76 GLU CA C 13 56.576 0.015 4 1 . . . . 76 GLU CA . 17678 1 209 . 1 1 76 76 GLU CB C 13 32.123 0.129 2 1 . . . . 76 GLU CB . 17678 1 210 . 1 1 77 77 GLY H H 1 7.138 0.002 12 1 . . . . 77 GLY H . 17678 1 211 . 1 1 77 77 GLY C C 13 170.775 0.029 3 1 . . . . 77 GLY C . 17678 1 212 . 1 1 77 77 GLY CA C 13 45.430 0.075 6 1 . . . . 77 GLY CA . 17678 1 213 . 1 1 77 77 GLY N N 15 134.024 0.010 12 1 . . . . 77 GLY N . 17678 1 214 . 1 1 78 78 PHE H H 1 8.142 0.002 11 1 . . . . 78 PHE H . 17678 1 215 . 1 1 78 78 PHE C C 13 173.612 0.011 2 1 . . . . 78 PHE C . 17678 1 216 . 1 1 78 78 PHE CA C 13 56.961 0.051 4 1 . . . . 78 PHE CA . 17678 1 217 . 1 1 78 78 PHE CB C 13 42.988 0.138 2 1 . . . . 78 PHE CB . 17678 1 218 . 1 1 78 78 PHE N N 15 121.153 0.007 11 1 . . . . 78 PHE N . 17678 1 219 . 1 1 79 79 LEU H H 1 9.171 0.003 5 1 . . . . 79 LEU H . 17678 1 220 . 1 1 79 79 LEU C C 13 174.573 0.050 1 1 . . . . 79 LEU C . 17678 1 221 . 1 1 79 79 LEU CA C 13 54.002 0.066 4 1 . . . . 79 LEU CA . 17678 1 222 . 1 1 79 79 LEU CB C 13 42.825 0.091 2 1 . . . . 79 LEU CB . 17678 1 223 . 1 1 79 79 LEU N N 15 126.775 0.034 5 1 . . . . 79 LEU N . 17678 1 224 . 1 1 80 80 CYS H H 1 8.687 0.002 12 1 . . . . 80 CYS H . 17678 1 225 . 1 1 80 80 CYS C C 13 172.657 0.009 3 1 . . . . 80 CYS C . 17678 1 226 . 1 1 80 80 CYS CA C 13 57.850 0.079 6 1 . . . . 80 CYS CA . 17678 1 227 . 1 1 80 80 CYS CB C 13 27.332 0.048 3 1 . . . . 80 CYS CB . 17678 1 228 . 1 1 80 80 CYS N N 15 124.533 0.006 12 1 . . . . 80 CYS N . 17678 1 229 . 1 1 81 81 VAL H H 1 9.061 0.004 13 1 . . . . 81 VAL H . 17678 1 230 . 1 1 81 81 VAL C C 13 175.015 0.016 3 1 . . . . 81 VAL C . 17678 1 231 . 1 1 81 81 VAL CA C 13 61.332 0.109 6 1 . . . . 81 VAL CA . 17678 1 232 . 1 1 81 81 VAL CB C 13 33.304 0.039 3 1 . . . . 81 VAL CB . 17678 1 233 . 1 1 81 81 VAL N N 15 126.028 0.007 13 1 . . . . 81 VAL N . 17678 1 234 . 1 1 82 82 PHE H H 1 9.235 0.003 13 1 . . . . 82 PHE H . 17678 1 235 . 1 1 82 82 PHE C C 13 171.125 0.011 3 1 . . . . 82 PHE C . 17678 1 236 . 1 1 82 82 PHE CA C 13 55.347 0.039 6 1 . . . . 82 PHE CA . 17678 1 237 . 1 1 82 82 PHE CB C 13 40.456 0.002 3 1 . . . . 82 PHE CB . 17678 1 238 . 1 1 82 82 PHE N N 15 123.764 0.012 13 1 . . . . 82 PHE N . 17678 1 239 . 1 1 83 83 ALA H H 1 8.626 0.001 13 1 . . . . 83 ALA H . 17678 1 240 . 1 1 83 83 ALA C C 13 179.251 0.005 3 1 . . . . 83 ALA C . 17678 1 241 . 1 1 83 83 ALA CA C 13 49.725 0.083 6 1 . . . . 83 ALA CA . 17678 1 242 . 1 1 83 83 ALA CB C 13 21.678 0.026 3 1 . . . . 83 ALA CB . 17678 1 243 . 1 1 83 83 ALA N N 15 120.953 0.009 13 1 . . . . 83 ALA N . 17678 1 244 . 1 1 84 84 ILE H H 1 8.428 0.003 13 1 . . . . 84 ILE H . 17678 1 245 . 1 1 84 84 ILE C C 13 174.159 0.017 3 1 . . . . 84 ILE C . 17678 1 246 . 1 1 84 84 ILE CA C 13 63.309 0.016 6 1 . . . . 84 ILE CA . 17678 1 247 . 1 1 84 84 ILE CB C 13 38.005 0.094 3 1 . . . . 84 ILE CB . 17678 1 248 . 1 1 84 84 ILE N N 15 113.166 0.016 13 1 . . . . 84 ILE N . 17678 1 249 . 1 1 85 85 ASN H H 1 7.834 0.002 12 1 . . . . 85 ASN H . 17678 1 250 . 1 1 85 85 ASN C C 13 174.568 0.005 3 1 . . . . 85 ASN C . 17678 1 251 . 1 1 85 85 ASN CA C 13 52.077 0.104 6 1 . . . . 85 ASN CA . 17678 1 252 . 1 1 85 85 ASN CB C 13 38.057 0.050 1 1 . . . . 85 ASN CB . 17678 1 253 . 1 1 85 85 ASN N N 15 116.900 0.007 12 1 . . . . 85 ASN N . 17678 1 254 . 1 1 86 86 ASN H H 1 7.878 0.003 10 1 . . . . 86 ASN H . 17678 1 255 . 1 1 86 86 ASN C C 13 175.129 0.019 2 1 . . . . 86 ASN C . 17678 1 256 . 1 1 86 86 ASN CA C 13 53.011 0.017 2 1 . . . . 86 ASN CA . 17678 1 257 . 1 1 86 86 ASN CB C 13 38.977 0.089 2 1 . . . . 86 ASN CB . 17678 1 258 . 1 1 86 86 ASN N N 15 119.019 0.020 10 1 . . . . 86 ASN N . 17678 1 259 . 1 1 87 87 THR H H 1 9.204 0.015 6 1 . . . . 87 THR H . 17678 1 260 . 1 1 87 87 THR C C 13 175.990 0.050 1 1 . . . . 87 THR C . 17678 1 261 . 1 1 87 87 THR CA C 13 66.781 0.064 5 1 . . . . 87 THR CA . 17678 1 262 . 1 1 87 87 THR CB C 13 68.415 0.050 1 1 . . . . 87 THR CB . 17678 1 263 . 1 1 87 87 THR N N 15 124.172 0.041 6 1 . . . . 87 THR N . 17678 1 264 . 1 1 88 88 LYS H H 1 8.395 0.002 11 1 . . . . 88 LYS H . 17678 1 265 . 1 1 88 88 LYS C C 13 178.022 0.022 3 1 . . . . 88 LYS C . 17678 1 266 . 1 1 88 88 LYS CA C 13 59.481 0.073 6 1 . . . . 88 LYS CA . 17678 1 267 . 1 1 88 88 LYS CB C 13 31.289 0.016 3 1 . . . . 88 LYS CB . 17678 1 268 . 1 1 88 88 LYS N N 15 124.080 0.005 11 1 . . . . 88 LYS N . 17678 1 269 . 1 1 89 89 SER H H 1 7.908 0.004 13 1 . . . . 89 SER H . 17678 1 270 . 1 1 89 89 SER C C 13 175.810 0.007 2 1 . . . . 89 SER C . 17678 1 271 . 1 1 89 89 SER CA C 13 61.706 0.029 6 1 . . . . 89 SER CA . 17678 1 272 . 1 1 89 89 SER CB C 13 63.635 0.095 3 1 . . . . 89 SER CB . 17678 1 273 . 1 1 89 89 SER N N 15 114.342 0.031 13 1 . . . . 89 SER N . 17678 1 274 . 1 1 90 90 PHE H H 1 7.375 0.003 12 1 . . . . 90 PHE H . 17678 1 275 . 1 1 90 90 PHE C C 13 177.185 0.007 3 1 . . . . 90 PHE C . 17678 1 276 . 1 1 90 90 PHE CA C 13 59.823 0.042 5 1 . . . . 90 PHE CA . 17678 1 277 . 1 1 90 90 PHE CB C 13 40.011 0.018 2 1 . . . . 90 PHE CB . 17678 1 278 . 1 1 90 90 PHE N N 15 124.826 0.026 12 1 . . . . 90 PHE N . 17678 1 279 . 1 1 91 91 GLU H H 1 8.319 0.003 11 1 . . . . 91 GLU H . 17678 1 280 . 1 1 91 91 GLU C C 13 179.675 0.058 2 1 . . . . 91 GLU C . 17678 1 281 . 1 1 91 91 GLU CA C 13 59.130 0.059 6 1 . . . . 91 GLU CA . 17678 1 282 . 1 1 91 91 GLU CB C 13 29.041 0.133 3 1 . . . . 91 GLU CB . 17678 1 283 . 1 1 91 91 GLU N N 15 121.487 0.004 11 1 . . . . 91 GLU N . 17678 1 284 . 1 1 92 92 ASP H H 1 8.428 0.004 11 1 . . . . 92 ASP H . 17678 1 285 . 1 1 92 92 ASP C C 13 177.755 0.050 1 1 . . . . 92 ASP C . 17678 1 286 . 1 1 92 92 ASP CA C 13 56.242 0.097 5 1 . . . . 92 ASP CA . 17678 1 287 . 1 1 92 92 ASP CB C 13 41.034 0.038 3 1 . . . . 92 ASP CB . 17678 1 288 . 1 1 92 92 ASP N N 15 117.277 0.023 11 1 . . . . 92 ASP N . 17678 1 289 . 1 1 93 93 ILE H H 1 7.510 0.004 11 1 . . . . 93 ILE H . 17678 1 290 . 1 1 93 93 ILE C C 13 177.331 0.013 3 1 . . . . 93 ILE C . 17678 1 291 . 1 1 93 93 ILE CA C 13 62.199 0.022 5 1 . . . . 93 ILE CA . 17678 1 292 . 1 1 93 93 ILE CB C 13 34.656 0.084 2 1 . . . . 93 ILE CB . 17678 1 293 . 1 1 93 93 ILE N N 15 120.318 0.041 11 1 . . . . 93 ILE N . 17678 1 294 . 1 1 94 94 HIS H H 1 7.668 0.003 11 1 . . . . 94 HIS H . 17678 1 295 . 1 1 94 94 HIS C C 13 177.355 0.015 3 1 . . . . 94 HIS C . 17678 1 296 . 1 1 94 94 HIS CA C 13 60.063 0.085 6 1 . . . . 94 HIS CA . 17678 1 297 . 1 1 94 94 HIS CB C 13 30.795 0.075 2 1 . . . . 94 HIS CB . 17678 1 298 . 1 1 94 94 HIS N N 15 117.404 0.02 11 1 . . . . 94 HIS N . 17678 1 299 . 1 1 95 95 GLN H H 1 7.388 0.003 12 1 . . . . 95 GLN H . 17678 1 300 . 1 1 95 95 GLN C C 13 179.293 0.012 3 1 . . . . 95 GLN C . 17678 1 301 . 1 1 95 95 GLN CA C 13 58.373 0.048 6 1 . . . . 95 GLN CA . 17678 1 302 . 1 1 95 95 GLN CB C 13 27.876 0.064 3 1 . . . . 95 GLN CB . 17678 1 303 . 1 1 95 95 GLN N N 15 115.898 0.013 12 1 . . . . 95 GLN N . 17678 1 304 . 1 1 96 96 TYR H H 1 7.556 0.004 13 1 . . . . 96 TYR H . 17678 1 305 . 1 1 96 96 TYR C C 13 177.484 0.024 3 1 . . . . 96 TYR C . 17678 1 306 . 1 1 96 96 TYR CA C 13 63.182 0.092 6 1 . . . . 96 TYR CA . 17678 1 307 . 1 1 96 96 TYR CB C 13 38.058 0.130 3 1 . . . . 96 TYR CB . 17678 1 308 . 1 1 96 96 TYR N N 15 119.106 0.02 13 1 . . . . 96 TYR N . 17678 1 309 . 1 1 97 97 ARG H H 1 8.330 0.004 12 1 . . . . 97 ARG H . 17678 1 310 . 1 1 97 97 ARG C C 13 177.645 0.013 2 1 . . . . 97 ARG C . 17678 1 311 . 1 1 97 97 ARG CA C 13 59.942 0.120 5 1 . . . . 97 ARG CA . 17678 1 312 . 1 1 97 97 ARG CB C 13 28.842 0.050 1 1 . . . . 97 ARG CB . 17678 1 313 . 1 1 97 97 ARG N N 15 118.367 0.02 12 1 . . . . 97 ARG N . 17678 1 314 . 1 1 98 98 GLU H H 1 7.967 0.003 7 1 . . . . 98 GLU H . 17678 1 315 . 1 1 98 98 GLU C C 13 178.927 0.012 3 1 . . . . 98 GLU C . 17678 1 316 . 1 1 98 98 GLU CA C 13 58.969 0.062 4 1 . . . . 98 GLU CA . 17678 1 317 . 1 1 98 98 GLU CB C 13 28.384 0.833 2 1 . . . . 98 GLU CB . 17678 1 318 . 1 1 98 98 GLU N N 15 117.225 0.02 7 1 . . . . 98 GLU N . 17678 1 319 . 1 1 99 99 GLN H H 1 7.818 0.003 12 1 . . . . 99 GLN H . 17678 1 320 . 1 1 99 99 GLN C C 13 177.444 0.010 2 1 . . . . 99 GLN C . 17678 1 321 . 1 1 99 99 GLN CA C 13 59.279 0.090 5 1 . . . . 99 GLN CA . 17678 1 322 . 1 1 99 99 GLN CB C 13 29.211 0.050 1 1 . . . . 99 GLN CB . 17678 1 323 . 1 1 99 99 GLN N N 15 120.308 0.026 12 1 . . . . 99 GLN N . 17678 1 324 . 1 1 100 100 ILE H H 1 7.996 0.009 8 1 . . . . 100 ILE H . 17678 1 325 . 1 1 100 100 ILE C C 13 177.276 0.036 3 1 . . . . 100 ILE C . 17678 1 326 . 1 1 100 100 ILE CA C 13 65.833 0.113 6 1 . . . . 100 ILE CA . 17678 1 327 . 1 1 100 100 ILE CB C 13 38.011 0.047 2 1 . . . . 100 ILE CB . 17678 1 328 . 1 1 100 100 ILE N N 15 120.094 0.02 8 1 . . . . 100 ILE N . 17678 1 329 . 1 1 101 101 LYS H H 1 7.739 0.004 13 1 . . . . 101 LYS H . 17678 1 330 . 1 1 101 101 LYS C C 13 179.469 0.045 3 1 . . . . 101 LYS C . 17678 1 331 . 1 1 101 101 LYS CA C 13 59.750 0.089 5 1 . . . . 101 LYS CA . 17678 1 332 . 1 1 101 101 LYS CB C 13 32.445 0.076 3 1 . . . . 101 LYS CB . 17678 1 333 . 1 1 101 101 LYS N N 15 116.982 0.02 13 1 . . . . 101 LYS N . 17678 1 334 . 1 1 102 102 ARG H H 1 7.688 0.003 12 1 . . . . 102 ARG H . 17678 1 335 . 1 1 102 102 ARG C C 13 178.781 0.855 4 1 . . . . 102 ARG C . 17678 1 336 . 1 1 102 102 ARG CA C 13 59.042 0.072 4 1 . . . . 102 ARG CA . 17678 1 337 . 1 1 102 102 ARG CB C 13 29.764 0.050 1 1 . . . . 102 ARG CB . 17678 1 338 . 1 1 102 102 ARG N N 15 118.139 0.002 12 1 . . . . 102 ARG N . 17678 1 339 . 1 1 103 103 VAL H H 1 8.350 0.003 8 1 . . . . 103 VAL H . 17678 1 340 . 1 1 103 103 VAL C C 13 178.087 0.050 1 1 . . . . 103 VAL C . 17678 1 341 . 1 1 103 103 VAL CA C 13 65.761 0.179 5 1 . . . . 103 VAL CA . 17678 1 342 . 1 1 103 103 VAL CB C 13 31.453 0.050 1 1 . . . . 103 VAL CB . 17678 1 343 . 1 1 103 103 VAL N N 15 118.548 0.02 8 1 . . . . 103 VAL N . 17678 1 344 . 1 1 104 104 LYS H H 1 8.126 0.006 8 1 . . . . 104 LYS H . 17678 1 345 . 1 1 104 104 LYS C C 13 174.448 0.050 0 1 . . . . 104 LYS C . 17678 1 346 . 1 1 104 104 LYS CA C 13 55.483 0.055 5 1 . . . . 104 LYS CA . 17678 1 347 . 1 1 104 104 LYS CB C 13 31.086 0.050 1 1 . . . . 104 LYS CB . 17678 1 348 . 1 1 104 104 LYS N N 15 115.924 0.014 8 1 . . . . 104 LYS N . 17678 1 349 . 1 1 105 105 ASP H H 1 7.887 0.007 11 1 . . . . 105 ASP H . 17678 1 350 . 1 1 105 105 ASP C C 13 174.448 0.050 1 1 . . . . 105 ASP C . 17678 1 351 . 1 1 105 105 ASP CA C 13 54.449 0.095 6 1 . . . . 105 ASP CA . 17678 1 352 . 1 1 105 105 ASP CB C 13 39.622 0.073 3 1 . . . . 105 ASP CB . 17678 1 353 . 1 1 105 105 ASP N N 15 120.766 0.002 11 1 . . . . 105 ASP N . 17678 1 354 . 1 1 106 106 SER H H 1 7.495 0.002 11 1 . . . . 106 SER H . 17678 1 355 . 1 1 106 106 SER C C 13 172.976 0.028 2 1 . . . . 106 SER C . 17678 1 356 . 1 1 106 106 SER CA C 13 56.826 0.024 2 1 . . . . 106 SER CA . 17678 1 357 . 1 1 106 106 SER CB C 13 65.034 0.050 1 1 . . . . 106 SER CB . 17678 1 358 . 1 1 106 106 SER N N 15 109.053 0.017 11 1 . . . . 106 SER N . 17678 1 359 . 1 1 107 107 ASP H H 1 8.336 0.001 2 1 . . . . 107 ASP H . 17678 1 360 . 1 1 107 107 ASP C C 13 176.008 0.050 1 1 . . . . 107 ASP C . 17678 1 361 . 1 1 107 107 ASP CA C 13 54.367 0.099 4 1 . . . . 107 ASP CA . 17678 1 362 . 1 1 107 107 ASP CB C 13 41.565 0.050 1 1 . . . . 107 ASP CB . 17678 1 363 . 1 1 107 107 ASP N N 15 122.180 0.02 2 1 . . . . 107 ASP N . 17678 1 364 . 1 1 108 108 ASP H H 1 8.359 0.001 10 1 . . . . 108 ASP H . 17678 1 365 . 1 1 108 108 ASP C C 13 174.339 0.050 1 1 . . . . 108 ASP C . 17678 1 366 . 1 1 108 108 ASP CA C 13 53.074 0.132 6 1 . . . . 108 ASP CA . 17678 1 367 . 1 1 108 108 ASP CB C 13 41.222 0.114 3 1 . . . . 108 ASP CB . 17678 1 368 . 1 1 108 108 ASP N N 15 120.960 0.006 10 1 . . . . 108 ASP N . 17678 1 369 . 1 1 109 109 VAL H H 1 7.615 0.003 11 1 . . . . 109 VAL H . 17678 1 370 . 1 1 109 109 VAL C C 13 174.050 0.050 1 1 . . . . 109 VAL C . 17678 1 371 . 1 1 109 109 VAL CA C 13 59.190 0.063 2 1 . . . . 109 VAL CA . 17678 1 372 . 1 1 109 109 VAL N N 15 122.555 0.001 11 1 . . . . 109 VAL N . 17678 1 373 . 1 1 110 110 PRO C C 13 175.927 0.007 2 1 . . . . 110 PRO C . 17678 1 374 . 1 1 110 110 PRO CA C 13 63.949 0.071 3 1 . . . . 110 PRO CA . 17678 1 375 . 1 1 110 110 PRO CB C 13 32.197 0.036 2 1 . . . . 110 PRO CB . 17678 1 376 . 1 1 111 111 MET H H 1 8.236 0.002 9 1 . . . . 111 MET H . 17678 1 377 . 1 1 111 111 MET C C 13 173.717 0.050 1 1 . . . . 111 MET C . 17678 1 378 . 1 1 111 111 MET CA C 13 55.216 0.034 5 1 . . . . 111 MET CA . 17678 1 379 . 1 1 111 111 MET CB C 13 37.576 0.276 2 1 . . . . 111 MET CB . 17678 1 380 . 1 1 111 111 MET N N 15 122.915 0.017 9 1 . . . . 111 MET N . 17678 1 381 . 1 1 112 112 VAL H H 1 8.058 0.001 10 1 . . . . 112 VAL H . 17678 1 382 . 1 1 112 112 VAL C C 13 173.120 0.002 2 1 . . . . 112 VAL C . 17678 1 383 . 1 1 112 112 VAL CA C 13 61.064 0.043 6 1 . . . . 112 VAL CA . 17678 1 384 . 1 1 112 112 VAL CB C 13 37.505 0.185 2 1 . . . . 112 VAL CB . 17678 1 385 . 1 1 112 112 VAL N N 15 118.009 0.007 10 1 . . . . 112 VAL N . 17678 1 386 . 1 1 113 113 LEU H H 1 8.861 0.005 13 1 . . . . 113 LEU H . 17678 1 387 . 1 1 113 113 LEU C C 13 173.560 0.136 2 1 . . . . 113 LEU C . 17678 1 388 . 1 1 113 113 LEU CA C 13 53.948 0.053 6 1 . . . . 113 LEU CA . 17678 1 389 . 1 1 113 113 LEU CB C 13 43.768 0.067 3 1 . . . . 113 LEU CB . 17678 1 390 . 1 1 113 113 LEU N N 15 128.892 0.061 13 1 . . . . 113 LEU N . 17678 1 391 . 1 1 114 114 VAL H H 1 9.157 0.002 12 1 . . . . 114 VAL H . 17678 1 392 . 1 1 114 114 VAL C C 13 173.639 0.010 3 1 . . . . 114 VAL C . 17678 1 393 . 1 1 114 114 VAL CA C 13 60.085 0.064 6 1 . . . . 114 VAL CA . 17678 1 394 . 1 1 114 114 VAL CB C 13 35.076 0.024 3 1 . . . . 114 VAL CB . 17678 1 395 . 1 1 114 114 VAL N N 15 128.156 0.007 12 1 . . . . 114 VAL N . 17678 1 396 . 1 1 115 115 GLY H H 1 7.993 0.004 12 1 . . . . 115 GLY H . 17678 1 397 . 1 1 115 115 GLY C C 13 171.524 0.005 3 1 . . . . 115 GLY C . 17678 1 398 . 1 1 115 115 GLY CA C 13 45.267 0.056 6 1 . . . . 115 GLY CA . 17678 1 399 . 1 1 115 115 GLY N N 15 114.419 0.027 12 1 . . . . 115 GLY N . 17678 1 400 . 1 1 116 116 ASN H H 1 8.691 0.002 11 1 . . . . 116 ASN H . 17678 1 401 . 1 1 116 116 ASN C C 13 174.688 0.005 2 1 . . . . 116 ASN C . 17678 1 402 . 1 1 116 116 ASN CA C 13 51.458 0.032 6 1 . . . . 116 ASN CA . 17678 1 403 . 1 1 116 116 ASN CB C 13 41.117 0.013 3 1 . . . . 116 ASN CB . 17678 1 404 . 1 1 116 116 ASN N N 15 121.082 0.027 11 1 . . . . 116 ASN N . 17678 1 405 . 1 1 117 117 LYS H H 1 7.286 0.003 12 1 . . . . 117 LYS H . 17678 1 406 . 1 1 117 117 LYS C C 13 177.293 0.013 3 1 . . . . 117 LYS C . 17678 1 407 . 1 1 117 117 LYS CA C 13 57.283 0.055 5 1 . . . . 117 LYS CA . 17678 1 408 . 1 1 117 117 LYS CB C 13 29.629 0.074 3 1 . . . . 117 LYS CB . 17678 1 409 . 1 1 117 117 LYS N N 15 111.924 0.013 12 1 . . . . 117 LYS N . 17678 1 410 . 1 1 118 118 CYS H H 1 8.675 0.003 12 1 . . . . 118 CYS H . 17678 1 411 . 1 1 118 118 CYS C C 13 173.310 0.015 3 1 . . . . 118 CYS C . 17678 1 412 . 1 1 118 118 CYS CA C 13 60.860 0.045 6 1 . . . . 118 CYS CA . 17678 1 413 . 1 1 118 118 CYS CB C 13 26.265 0.075 3 1 . . . . 118 CYS CB . 17678 1 414 . 1 1 118 118 CYS N N 15 113.972 0.007 12 1 . . . . 118 CYS N . 17678 1 415 . 1 1 119 119 ASP H H 1 8.536 0.003 13 1 . . . . 119 ASP H . 17678 1 416 . 1 1 119 119 ASP C C 13 175.408 0.018 2 1 . . . . 119 ASP C . 17678 1 417 . 1 1 119 119 ASP CA C 13 54.067 0.060 4 1 . . . . 119 ASP CA . 17678 1 418 . 1 1 119 119 ASP CB C 13 41.344 0.061 2 1 . . . . 119 ASP CB . 17678 1 419 . 1 1 119 119 ASP N N 15 117.115 0.003 13 1 . . . . 119 ASP N . 17678 1 420 . 1 1 120 120 LEU H H 1 7.750 0.002 9 1 . . . . 120 LEU H . 17678 1 421 . 1 1 120 120 LEU C C 13 176.369 0.006 3 1 . . . . 120 LEU C . 17678 1 422 . 1 1 120 120 LEU CA C 13 54.692 0.061 6 1 . . . . 120 LEU CA . 17678 1 423 . 1 1 120 120 LEU CB C 13 41.798 0.030 3 1 . . . . 120 LEU CB . 17678 1 424 . 1 1 120 120 LEU N N 15 120.808 0.019 9 1 . . . . 120 LEU N . 17678 1 425 . 1 1 121 121 ALA H H 1 8.093 0.003 13 1 . . . . 121 ALA H . 17678 1 426 . 1 1 121 121 ALA C C 13 178.607 0.005 3 1 . . . . 121 ALA C . 17678 1 427 . 1 1 121 121 ALA CA C 13 53.033 0.067 6 1 . . . . 121 ALA CA . 17678 1 428 . 1 1 121 121 ALA CB C 13 19.031 0.031 3 1 . . . . 121 ALA CB . 17678 1 429 . 1 1 121 121 ALA N N 15 122.600 0.028 13 1 . . . . 121 ALA N . 17678 1 430 . 1 1 122 122 ALA H H 1 7.641 0.002 13 1 . . . . 122 ALA H . 17678 1 431 . 1 1 122 122 ALA C C 13 175.230 0.002 3 1 . . . . 122 ALA C . 17678 1 432 . 1 1 122 122 ALA CA C 13 51.273 0.060 6 1 . . . . 122 ALA CA . 17678 1 433 . 1 1 122 122 ALA CB C 13 17.620 0.019 3 1 . . . . 122 ALA CB . 17678 1 434 . 1 1 122 122 ALA N N 15 121.641 0.016 13 1 . . . . 122 ALA N . 17678 1 435 . 1 1 123 123 ARG H H 1 7.957 0.002 13 1 . . . . 123 ARG H . 17678 1 436 . 1 1 123 123 ARG C C 13 176.196 0.020 3 1 . . . . 123 ARG C . 17678 1 437 . 1 1 123 123 ARG CA C 13 55.689 0.090 6 1 . . . . 123 ARG CA . 17678 1 438 . 1 1 123 123 ARG CB C 13 32.673 0.104 3 1 . . . . 123 ARG CB . 17678 1 439 . 1 1 123 123 ARG N N 15 120.123 0.011 13 1 . . . . 123 ARG N . 17678 1 440 . 1 1 124 124 THR H H 1 9.095 0.002 12 1 . . . . 124 THR H . 17678 1 441 . 1 1 124 124 THR C C 13 174.113 0.050 1 1 . . . . 124 THR C . 17678 1 442 . 1 1 124 124 THR CA C 13 61.747 0.058 4 1 . . . . 124 THR CA . 17678 1 443 . 1 1 124 124 THR CB C 13 68.912 0.036 3 1 . . . . 124 THR CB . 17678 1 444 . 1 1 124 124 THR N N 15 114.308 0.014 12 1 . . . . 124 THR N . 17678 1 445 . 1 1 125 125 VAL H H 1 7.573 0.002 10 1 . . . . 125 VAL H . 17678 1 446 . 1 1 125 125 VAL C C 13 175.677 0.006 3 1 . . . . 125 VAL C . 17678 1 447 . 1 1 125 125 VAL CA C 13 61.440 0.078 6 1 . . . . 125 VAL CA . 17678 1 448 . 1 1 125 125 VAL CB C 13 33.102 0.011 3 1 . . . . 125 VAL CB . 17678 1 449 . 1 1 125 125 VAL N N 15 124.414 0.015 10 1 . . . . 125 VAL N . 17678 1 450 . 1 1 126 126 GLU H H 1 8.695 0.002 13 1 . . . . 126 GLU H . 17678 1 451 . 1 1 126 126 GLU C C 13 177.932 0.007 3 1 . . . . 126 GLU C . 17678 1 452 . 1 1 126 126 GLU CA C 13 56.229 0.049 6 1 . . . . 126 GLU CA . 17678 1 453 . 1 1 126 126 GLU CB C 13 30.062 0.036 4 1 . . . . 126 GLU CB . 17678 1 454 . 1 1 126 126 GLU N N 15 127.084 0.012 13 1 . . . . 126 GLU N . 17678 1 455 . 1 1 127 127 SER H H 1 9.378 0.002 11 1 . . . . 127 SER H . 17678 1 456 . 1 1 127 127 SER C C 13 176.602 0.050 1 1 . . . . 127 SER C . 17678 1 457 . 1 1 127 127 SER CA C 13 62.795 0.064 4 1 . . . . 127 SER CA . 17678 1 458 . 1 1 127 127 SER CB C 13 62.811 0.056 2 1 . . . . 127 SER CB . 17678 1 459 . 1 1 127 127 SER N N 15 121.654 0.019 11 1 . . . . 127 SER N . 17678 1 460 . 1 1 128 128 ARG H H 1 8.621 0.001 10 1 . . . . 128 ARG H . 17678 1 461 . 1 1 128 128 ARG C C 13 177.676 0.003 3 1 . . . . 128 ARG C . 17678 1 462 . 1 1 128 128 ARG CA C 13 58.878 0.053 5 1 . . . . 128 ARG CA . 17678 1 463 . 1 1 128 128 ARG CB C 13 29.312 0.267 3 1 . . . . 128 ARG CB . 17678 1 464 . 1 1 128 128 ARG N N 15 117.815 0.012 10 1 . . . . 128 ARG N . 17678 1 465 . 1 1 129 129 GLN H H 1 6.733 0.002 11 1 . . . . 129 GLN H . 17678 1 466 . 1 1 129 129 GLN C C 13 178.951 0.004 3 1 . . . . 129 GLN C . 17678 1 467 . 1 1 129 129 GLN CA C 13 58.406 0.048 6 1 . . . . 129 GLN CA . 17678 1 468 . 1 1 129 129 GLN CB C 13 28.815 0.027 2 1 . . . . 129 GLN CB . 17678 1 469 . 1 1 129 129 GLN N N 15 116.776 0.015 11 1 . . . . 129 GLN N . 17678 1 470 . 1 1 130 130 ALA H H 1 6.963 0.002 13 1 . . . . 130 ALA H . 17678 1 471 . 1 1 130 130 ALA C C 13 178.081 0.003 3 1 . . . . 130 ALA C . 17678 1 472 . 1 1 130 130 ALA CA C 13 54.817 0.055 6 1 . . . . 130 ALA CA . 17678 1 473 . 1 1 130 130 ALA CB C 13 18.698 0.039 3 1 . . . . 130 ALA CB . 17678 1 474 . 1 1 130 130 ALA N N 15 123.396 0.023 13 1 . . . . 130 ALA N . 17678 1 475 . 1 1 131 131 GLN H H 1 8.548 0.001 13 1 . . . . 131 GLN H . 17678 1 476 . 1 1 131 131 GLN C C 13 179.377 0.009 3 1 . . . . 131 GLN C . 17678 1 477 . 1 1 131 131 GLN CA C 13 58.906 0.055 6 1 . . . . 131 GLN CA . 17678 1 478 . 1 1 131 131 GLN CB C 13 28.489 0.008 3 1 . . . . 131 GLN CB . 17678 1 479 . 1 1 131 131 GLN N N 15 117.893 0.013 13 1 . . . . 131 GLN N . 17678 1 480 . 1 1 132 132 ASP H H 1 8.171 0.002 13 1 . . . . 132 ASP H . 17678 1 481 . 1 1 132 132 ASP C C 13 178.818 0.001 2 1 . . . . 132 ASP C . 17678 1 482 . 1 1 132 132 ASP CA C 13 57.269 0.057 5 1 . . . . 132 ASP CA . 17678 1 483 . 1 1 132 132 ASP CB C 13 39.724 0.018 3 1 . . . . 132 ASP CB . 17678 1 484 . 1 1 132 132 ASP N N 15 120.057 0.022 13 1 . . . . 132 ASP N . 17678 1 485 . 1 1 133 133 LEU H H 1 7.435 0.001 11 1 . . . . 133 LEU H . 17678 1 486 . 1 1 133 133 LEU C C 13 178.903 0.009 3 1 . . . . 133 LEU C . 17678 1 487 . 1 1 133 133 LEU CA C 13 57.842 0.072 6 1 . . . . 133 LEU CA . 17678 1 488 . 1 1 133 133 LEU CB C 13 41.618 0.016 2 1 . . . . 133 LEU CB . 17678 1 489 . 1 1 133 133 LEU N N 15 123.523 0.006 11 1 . . . . 133 LEU N . 17678 1 490 . 1 1 134 134 ALA H H 1 8.360 0.001 12 1 . . . . 134 ALA H . 17678 1 491 . 1 1 134 134 ALA C C 13 179.834 0.050 2 1 . . . . 134 ALA C . 17678 1 492 . 1 1 134 134 ALA CA C 13 55.922 0.041 6 1 . . . . 134 ALA CA . 17678 1 493 . 1 1 134 134 ALA CB C 13 18.088 0.038 3 1 . . . . 134 ALA CB . 17678 1 494 . 1 1 134 134 ALA N N 15 121.645 0.021 12 1 . . . . 134 ALA N . 17678 1 495 . 1 1 135 135 ARG H H 1 8.386 0.003 12 1 . . . . 135 ARG H . 17678 1 496 . 1 1 135 135 ARG C C 13 179.964 0.023 3 1 . . . . 135 ARG C . 17678 1 497 . 1 1 135 135 ARG CA C 13 59.461 0.063 6 1 . . . . 135 ARG CA . 17678 1 498 . 1 1 135 135 ARG CB C 13 29.693 0.051 3 1 . . . . 135 ARG CB . 17678 1 499 . 1 1 135 135 ARG N N 15 118.194 0.006 12 1 . . . . 135 ARG N . 17678 1 500 . 1 1 136 136 SER H H 1 7.892 0.003 13 1 . . . . 136 SER H . 17678 1 501 . 1 1 136 136 SER C C 13 176.105 0.008 2 1 . . . . 136 SER C . 17678 1 502 . 1 1 136 136 SER CA C 13 61.486 0.090 5 1 . . . . 136 SER CA . 17678 1 503 . 1 1 136 136 SER CB C 13 62.570 0.050 2 1 . . . . 136 SER CB . 17678 1 504 . 1 1 136 136 SER N N 15 117.741 0.006 13 1 . . . . 136 SER N . 17678 1 505 . 1 1 137 137 TYR H H 1 7.622 0.002 10 1 . . . . 137 TYR H . 17678 1 506 . 1 1 137 137 TYR C C 13 176.243 0.011 3 1 . . . . 137 TYR C . 17678 1 507 . 1 1 137 137 TYR CA C 13 54.694 0.041 6 1 . . . . 137 TYR CA . 17678 1 508 . 1 1 137 137 TYR CB C 13 38.607 0.020 3 1 . . . . 137 TYR CB . 17678 1 509 . 1 1 137 137 TYR N N 15 120.059 0.017 10 1 . . . . 137 TYR N . 17678 1 510 . 1 1 138 138 GLY H H 1 8.268 0.002 12 1 . . . . 138 GLY H . 17678 1 511 . 1 1 138 138 GLY C C 13 175.095 0.007 3 1 . . . . 138 GLY C . 17678 1 512 . 1 1 138 138 GLY CA C 13 46.392 0.070 7 1 . . . . 138 GLY CA . 17678 1 513 . 1 1 138 138 GLY N N 15 110.791 0.033 12 1 . . . . 138 GLY N . 17678 1 514 . 1 1 139 139 ILE H H 1 8.101 0.274 12 1 . . . . 139 ILE H . 17678 1 515 . 1 1 139 139 ILE C C 13 172.795 0.050 1 1 . . . . 139 ILE C . 17678 1 516 . 1 1 139 139 ILE CA C 13 58.505 0.019 2 1 . . . . 139 ILE CA . 17678 1 517 . 1 1 139 139 ILE CB C 13 38.359 0.050 1 1 . . . . 139 ILE CB . 17678 1 518 . 1 1 139 139 ILE N N 15 113.186 0.083 12 1 . . . . 139 ILE N . 17678 1 519 . 1 1 140 140 PRO C C 13 174.514 0.008 2 1 . . . . 140 PRO C . 17678 1 520 . 1 1 140 140 PRO CA C 13 62.441 0.028 4 1 . . . . 140 PRO CA . 17678 1 521 . 1 1 140 140 PRO CB C 13 32.987 0.001 2 1 . . . . 140 PRO CB . 17678 1 522 . 1 1 141 141 TYR H H 1 8.203 0.003 12 1 . . . . 141 TYR H . 17678 1 523 . 1 1 141 141 TYR C C 13 174.464 0.001 2 1 . . . . 141 TYR C . 17678 1 524 . 1 1 141 141 TYR CA C 13 54.907 0.080 6 1 . . . . 141 TYR CA . 17678 1 525 . 1 1 141 141 TYR CB C 13 40.990 0.056 3 1 . . . . 141 TYR CB . 17678 1 526 . 1 1 141 141 TYR N N 15 119.881 0.004 12 1 . . . . 141 TYR N . 17678 1 527 . 1 1 142 142 ILE H H 1 8.449 0.002 13 1 . . . . 142 ILE H . 17678 1 528 . 1 1 142 142 ILE C C 13 172.855 0.015 3 1 . . . . 142 ILE C . 17678 1 529 . 1 1 142 142 ILE CA C 13 59.452 0.064 6 1 . . . . 142 ILE CA . 17678 1 530 . 1 1 142 142 ILE CB C 13 42.231 0.049 3 1 . . . . 142 ILE CB . 17678 1 531 . 1 1 142 142 ILE N N 15 130.088 0.025 13 1 . . . . 142 ILE N . 17678 1 532 . 1 1 143 143 GLU H H 1 7.777 0.002 13 1 . . . . 143 GLU H . 17678 1 533 . 1 1 143 143 GLU C C 13 176.117 0.003 2 1 . . . . 143 GLU C . 17678 1 534 . 1 1 143 143 GLU CA C 13 55.797 0.070 6 1 . . . . 143 GLU CA . 17678 1 535 . 1 1 143 143 GLU CB C 13 29.476 0.021 3 1 . . . . 143 GLU CB . 17678 1 536 . 1 1 143 143 GLU N N 15 124.703 0.028 13 1 . . . . 143 GLU N . 17678 1 537 . 1 1 144 144 THR H H 1 8.753 0.002 12 1 . . . . 144 THR H . 17678 1 538 . 1 1 144 144 THR C C 13 176.115 0.004 3 1 . . . . 144 THR C . 17678 1 539 . 1 1 144 144 THR CA C 13 59.584 0.065 6 1 . . . . 144 THR CA . 17678 1 540 . 1 1 144 144 THR CB C 13 73.377 0.098 3 1 . . . . 144 THR CB . 17678 1 541 . 1 1 144 144 THR N N 15 112.553 0.018 12 1 . . . . 144 THR N . 17678 1 542 . 1 1 145 145 SER H H 1 8.708 0.004 12 1 . . . . 145 SER H . 17678 1 543 . 1 1 145 145 SER C C 13 175.695 0.050 1 1 . . . . 145 SER C . 17678 1 544 . 1 1 145 145 SER CA C 13 57.451 0.118 6 1 . . . . 145 SER CA . 17678 1 545 . 1 1 145 145 SER CB C 13 64.349 0.095 3 1 . . . . 145 SER CB . 17678 1 546 . 1 1 145 145 SER N N 15 112.311 0.008 12 1 . . . . 145 SER N . 17678 1 547 . 1 1 146 146 ALA H H 1 9.082 0.001 12 1 . . . . 146 ALA H . 17678 1 548 . 1 1 146 146 ALA C C 13 175.530 0.009 3 1 . . . . 146 ALA C . 17678 1 549 . 1 1 146 146 ALA CA C 13 54.519 0.038 6 1 . . . . 146 ALA CA . 17678 1 550 . 1 1 146 146 ALA CB C 13 18.693 0.074 3 1 . . . . 146 ALA CB . 17678 1 551 . 1 1 146 146 ALA N N 15 132.213 0.012 12 1 . . . . 146 ALA N . 17678 1 552 . 1 1 147 147 LYS H H 1 6.952 0.004 13 1 . . . . 147 LYS H . 17678 1 553 . 1 1 147 147 LYS C C 13 176.992 0.008 2 1 . . . . 147 LYS C . 17678 1 554 . 1 1 147 147 LYS CA C 13 58.253 0.065 5 1 . . . . 147 LYS CA . 17678 1 555 . 1 1 147 147 LYS CB C 13 33.767 0.021 2 1 . . . . 147 LYS CB . 17678 1 556 . 1 1 147 147 LYS N N 15 116.052 0.018 13 1 . . . . 147 LYS N . 17678 1 557 . 1 1 148 148 THR H H 1 7.607 0.003 9 1 . . . . 148 THR H . 17678 1 558 . 1 1 148 148 THR C C 13 175.886 0.050 1 1 . . . . 148 THR C . 17678 1 559 . 1 1 148 148 THR CA C 13 61.440 0.083 6 1 . . . . 148 THR CA . 17678 1 560 . 1 1 148 148 THR CB C 13 69.537 0.044 3 1 . . . . 148 THR CB . 17678 1 561 . 1 1 148 148 THR N N 15 106.008 0.013 9 1 . . . . 148 THR N . 17678 1 562 . 1 1 149 149 ARG H H 1 7.722 0.007 12 1 . . . . 149 ARG H . 17678 1 563 . 1 1 149 149 ARG C C 13 175.417 0.036 3 1 . . . . 149 ARG C . 17678 1 564 . 1 1 149 149 ARG CA C 13 59.578 0.098 6 1 . . . . 149 ARG CA . 17678 1 565 . 1 1 149 149 ARG CB C 13 30.413 0.070 3 1 . . . . 149 ARG CB . 17678 1 566 . 1 1 149 149 ARG N N 15 118.190 0.022 12 1 . . . . 149 ARG N . 17678 1 567 . 1 1 150 150 GLN H H 1 7.776 0.002 13 1 . . . . 150 GLN H . 17678 1 568 . 1 1 150 150 GLN C C 13 176.971 0.006 3 1 . . . . 150 GLN C . 17678 1 569 . 1 1 150 150 GLN CA C 13 57.354 0.032 6 1 . . . . 150 GLN CA . 17678 1 570 . 1 1 150 150 GLN CB C 13 28.570 0.017 3 1 . . . . 150 GLN CB . 17678 1 571 . 1 1 150 150 GLN N N 15 124.087 0.021 13 1 . . . . 150 GLN N . 17678 1 572 . 1 1 151 151 GLY H H 1 8.893 0.002 12 1 . . . . 151 GLY H . 17678 1 573 . 1 1 151 151 GLY C C 13 173.505 0.016 3 1 . . . . 151 GLY C . 17678 1 574 . 1 1 151 151 GLY CA C 13 46.918 0.019 6 1 . . . . 151 GLY CA . 17678 1 575 . 1 1 151 151 GLY N N 15 115.077 0.012 12 1 . . . . 151 GLY N . 17678 1 576 . 1 1 152 152 VAL H H 1 7.016 0.003 11 1 . . . . 152 VAL H . 17678 1 577 . 1 1 152 152 VAL C C 13 177.000 0.108 3 1 . . . . 152 VAL C . 17678 1 578 . 1 1 152 152 VAL CA C 13 68.311 0.066 6 1 . . . . 152 VAL CA . 17678 1 579 . 1 1 152 152 VAL CB C 13 31.360 0.049 3 1 . . . . 152 VAL CB . 17678 1 580 . 1 1 152 152 VAL N N 15 120.392 0.018 11 1 . . . . 152 VAL N . 17678 1 581 . 1 1 153 153 GLU H H 1 8.169 0.003 12 1 . . . . 153 GLU H . 17678 1 582 . 1 1 153 153 GLU C C 13 177.160 0.003 2 1 . . . . 153 GLU C . 17678 1 583 . 1 1 153 153 GLU CA C 13 60.414 0.029 6 1 . . . . 153 GLU CA . 17678 1 584 . 1 1 153 153 GLU CB C 13 28.673 0.022 3 1 . . . . 153 GLU CB . 17678 1 585 . 1 1 153 153 GLU N N 15 116.669 0.032 12 1 . . . . 153 GLU N . 17678 1 586 . 1 1 154 154 ASP H H 1 8.103 0.001 13 1 . . . . 154 ASP H . 17678 1 587 . 1 1 154 154 ASP C C 13 179.296 0.006 3 1 . . . . 154 ASP C . 17678 1 588 . 1 1 154 154 ASP CA C 13 57.278 0.062 5 1 . . . . 154 ASP CA . 17678 1 589 . 1 1 154 154 ASP CB C 13 39.867 0.018 3 1 . . . . 154 ASP CB . 17678 1 590 . 1 1 154 154 ASP N N 15 116.310 0.022 13 1 . . . . 154 ASP N . 17678 1 591 . 1 1 155 155 ALA H H 1 8.550 0.002 13 1 . . . . 155 ALA H . 17678 1 592 . 1 1 155 155 ALA C C 13 177.702 0.149 4 1 . . . . 155 ALA C . 17678 1 593 . 1 1 155 155 ALA CA C 13 56.415 0.323 7 1 . . . . 155 ALA CA . 17678 1 594 . 1 1 155 155 ALA CB C 13 17.420 0.015 3 1 . . . . 155 ALA CB . 17678 1 595 . 1 1 155 155 ALA N N 15 124.017 0.005 13 1 . . . . 155 ALA N . 17678 1 596 . 1 1 156 156 PHE H H 1 7.159 0.002 13 1 . . . . 156 PHE H . 17678 1 597 . 1 1 156 156 PHE C C 13 177.961 0.009 2 1 . . . . 156 PHE C . 17678 1 598 . 1 1 156 156 PHE CA C 13 63.001 0.049 6 1 . . . . 156 PHE CA . 17678 1 599 . 1 1 156 156 PHE CB C 13 39.586 0.043 3 1 . . . . 156 PHE CB . 17678 1 600 . 1 1 156 156 PHE N N 15 112.501 0.008 13 1 . . . . 156 PHE N . 17678 1 601 . 1 1 157 157 TYR H H 1 9.481 0.002 13 1 . . . . 157 TYR H . 17678 1 602 . 1 1 157 157 TYR C C 13 179.054 0.005 3 1 . . . . 157 TYR C . 17678 1 603 . 1 1 157 157 TYR CA C 13 58.470 0.019 6 1 . . . . 157 TYR CA . 17678 1 604 . 1 1 157 157 TYR CB C 13 34.934 0.018 3 1 . . . . 157 TYR CB . 17678 1 605 . 1 1 157 157 TYR N N 15 119.093 0.011 13 1 . . . . 157 TYR N . 17678 1 606 . 1 1 158 158 THR H H 1 8.481 0.001 12 1 . . . . 158 THR H . 17678 1 607 . 1 1 158 158 THR C C 13 175.613 0.009 2 1 . . . . 158 THR C . 17678 1 608 . 1 1 158 158 THR CA C 13 67.677 0.074 6 1 . . . . 158 THR CA . 17678 1 609 . 1 1 158 158 THR CB C 13 21.384 0.050 1 1 . . . . 158 THR CB . 17678 1 610 . 1 1 158 158 THR N N 15 116.886 0.025 12 1 . . . . 158 THR N . 17678 1 611 . 1 1 159 159 LEU H H 1 7.192 0.002 11 1 . . . . 159 LEU H . 17678 1 612 . 1 1 159 159 LEU C C 13 177.469 0.002 2 1 . . . . 159 LEU C . 17678 1 613 . 1 1 159 159 LEU CA C 13 58.008 0.044 6 1 . . . . 159 LEU CA . 17678 1 614 . 1 1 159 159 LEU CB C 13 40.036 0.099 3 1 . . . . 159 LEU CB . 17678 1 615 . 1 1 159 159 LEU N N 15 121.625 0.018 11 1 . . . . 159 LEU N . 17678 1 616 . 1 1 160 160 VAL H H 1 7.461 0.001 12 1 . . . . 160 VAL H . 17678 1 617 . 1 1 160 160 VAL C C 13 177.407 0.016 3 1 . . . . 160 VAL C . 17678 1 618 . 1 1 160 160 VAL CA C 13 67.462 0.027 6 1 . . . . 160 VAL CA . 17678 1 619 . 1 1 160 160 VAL CB C 13 30.657 0.050 3 1 . . . . 160 VAL CB . 17678 1 620 . 1 1 160 160 VAL N N 15 118.918 0.008 12 1 . . . . 160 VAL N . 17678 1 621 . 1 1 161 161 ARG H H 1 7.979 0.002 13 1 . . . . 161 ARG H . 17678 1 622 . 1 1 161 161 ARG C C 13 178.944 0.004 3 1 . . . . 161 ARG C . 17678 1 623 . 1 1 161 161 ARG CA C 13 60.943 0.053 5 1 . . . . 161 ARG CA . 17678 1 624 . 1 1 161 161 ARG CB C 13 29.316 0.018 3 1 . . . . 161 ARG CB . 17678 1 625 . 1 1 161 161 ARG N N 15 118.854 0.020 13 1 . . . . 161 ARG N . 17678 1 626 . 1 1 162 162 GLU H H 1 8.137 0.004 11 1 . . . . 162 GLU H . 17678 1 627 . 1 1 162 162 GLU C C 13 179.763 0.012 3 1 . . . . 162 GLU C . 17678 1 628 . 1 1 162 162 GLU CA C 13 58.732 0.060 5 1 . . . . 162 GLU CA . 17678 1 629 . 1 1 162 162 GLU CB C 13 30.224 0.184 2 1 . . . . 162 GLU CB . 17678 1 630 . 1 1 162 162 GLU N N 15 118.002 0.027 11 1 . . . . 162 GLU N . 17678 1 631 . 1 1 163 163 ILE H H 1 8.103 0.003 13 1 . . . . 163 ILE H . 17678 1 632 . 1 1 163 163 ILE C C 13 178.779 0.003 2 1 . . . . 163 ILE C . 17678 1 633 . 1 1 163 163 ILE CA C 13 65.956 0.070 6 1 . . . . 163 ILE CA . 17678 1 634 . 1 1 163 163 ILE CB C 13 38.195 0.064 3 1 . . . . 163 ILE CB . 17678 1 635 . 1 1 163 163 ILE N N 15 121.876 0.02 13 1 . . . . 163 ILE N . 17678 1 636 . 1 1 164 164 ARG H H 1 8.346 0.005 12 1 . . . . 164 ARG H . 17678 1 637 . 1 1 164 164 ARG C C 13 177.543 0.003 2 1 . . . . 164 ARG C . 17678 1 638 . 1 1 164 164 ARG CA C 13 60.018 0.096 6 1 . . . . 164 ARG CA . 17678 1 639 . 1 1 164 164 ARG CB C 13 31.238 0.050 1 1 . . . . 164 ARG CB . 17678 1 640 . 1 1 164 164 ARG N N 15 118.714 0.020 12 1 . . . . 164 ARG N . 17678 1 641 . 1 1 165 165 GLN H H 1 7.977 0.004 9 1 . . . . 165 GLN H . 17678 1 642 . 1 1 165 165 GLN C C 13 178.924 0.050 1 1 . . . . 165 GLN C . 17678 1 643 . 1 1 165 165 GLN CA C 13 58.802 0.101 2 1 . . . . 165 GLN CA . 17678 1 644 . 1 1 165 165 GLN N N 15 116.613 0.02 9 1 . . . . 165 GLN N . 17678 1 stop_ save_