data_18529 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18529 _Entry.Title ; 1H, 13C and 15N resonance assignment for the human K-Ras at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-18 _Entry.Accession_date 2012-06-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '1H, 13C, 15N resonance assignment for the human KRas-GDP at physiological pH 7.4.' _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 Uybach Vo . . . 18529 2 Kevin Embrey . J. . 18529 3 Alexander Breeze . L. . 18529 4 Alexander Golovanov . P. . 18529 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18529 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 489 18529 '15N chemical shifts' 161 18529 '1H chemical shifts' 473 18529 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 . . 2014-02-19 2012-06-18 update BMRB 'update entry citation' 18529 1 . . 2012-08-29 2012-06-18 original author 'original release' 18529 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18529 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22886485 _Citation.Full_citation . _Citation.Title '1H, 13C and 15N resonance assignment for the human K-Ras 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 7 _Citation.Journal_issue 2 _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 215 _Citation.Page_last 219 _Citation.Year 2013 _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 Uybach Vo . . . 18529 1 2 Kevin Embrey . J. . 18529 1 3 Alexander Breeze . L. . 18529 1 4 Alexander Golovanov . P. . 18529 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GTPase 18529 1 NMR 18529 1 Ras 18529 1 'Uniform labeling' 18529 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18529 _Assembly.ID 1 _Assembly.Name K-Ras-GDP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21000 _Assembly.Enzyme_commission_number . _Assembly.Details ; K-Ras in complex with endogenous GDP. K-Ras was complexed with endogenous GDP present in the cell lysate as confirmed by MS. ; _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 K-Ras 1 $K-Ras A . yes native no no . . . 18529 1 2 GDP 2 $entity_GDP A . no native no no . . . 18529 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K-Ras _Entity.Sf_category entity _Entity.Sf_framecode K-Ras _Entity.Entry_ID 18529 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K-Ras _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 ; GSHMTEYKLVVVGAGGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGQEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHHYR EQIKRVKDSEDVPMVLVGNK CDLPSRTVDTKQAQDLARSY GIPFIETSAKTRQGVDDAFY TLVREIRKH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Only residues from K-Ras are numbered (stating from 1), but not tag.' _Entity.Polymer_author_seq_details ; First three residues 1-3 (GSH)represent non-native tag remaining after His-tag removal. It is not included in the sequence numbering, and amide signals from these residues were not visible in the spectra. ; _Entity.Ambiguous_conformational_states no _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 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _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 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 17785 . KRas171 . . . . . 98.22 171 100.00 100.00 2.18e-118 . . . . 18529 1 2 no BMRB 25114 . K-Ras . . . . . 98.22 187 100.00 100.00 1.09e-118 . . . . 18529 1 3 no BMRB 25115 . K-Ras . . . . . 98.22 187 100.00 100.00 1.09e-118 . . . . 18529 1 4 no BMRB 25116 . K-Ras . . . . . 98.22 187 100.00 100.00 1.09e-118 . . . . 18529 1 5 no BMRB 26635 . K-Ras4B . . . . . 98.22 188 100.00 100.00 9.36e-119 . . . . 18529 1 6 no PDB 2MSC . "Nmr Data-driven Model Of Gtpase Kras-gdp Tethered To A Lipid-bilayer Nanodisc" . . . . . 98.22 187 100.00 100.00 1.09e-118 . . . . 18529 1 7 no PDB 2MSD . "Nmr Data-driven Model Of Gtpase Kras-gnp Tethered To A Lipid-bilayer Nanodisc" . . . . . 98.22 187 100.00 100.00 1.09e-118 . . . . 18529 1 8 no PDB 2MSE . "Nmr Data-driven Model Of Gtpase Kras-gnp:arafrbd Complex Tethered To A Lipid-bilayer Nanodisc" . . . . . 98.22 187 100.00 100.00 1.09e-118 . . . . 18529 1 9 no PDB 3GFT . "Human K-ras (q61h) In Complex With A Gtp Analogue" . . . . . 98.22 187 99.40 99.40 2.99e-117 . . . . 18529 1 10 no PDB 4DSN . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 97.63 189 99.39 99.39 1.28e-116 . . . . 18529 1 11 no PDB 4DSO . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 97.63 189 99.39 99.39 1.28e-116 . . . . 18529 1 12 no PDB 4DST . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 97.63 189 99.39 99.39 1.28e-116 . . . . 18529 1 13 no PDB 4DSU . "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" . . . . . 97.63 189 99.39 99.39 1.28e-116 . . . . 18529 1 14 no PDB 4EPR . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.22 170 98.80 98.80 4.36e-116 . . . . 18529 1 15 no PDB 4EPT . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.22 170 99.40 99.40 4.69e-117 . . . . 18529 1 16 no PDB 4EPV . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.22 170 99.40 99.40 4.69e-117 . . . . 18529 1 17 no PDB 4EPW . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.22 170 99.40 99.40 4.69e-117 . . . . 18529 1 18 no PDB 4EPX . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.22 170 98.80 98.80 6.98e-116 . . . . 18529 1 19 no PDB 4EPY . "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" . . . . . 98.22 170 98.80 98.80 6.98e-116 . . . . 18529 1 20 no PDB 4L8G . "Crystal Structure Of K-ras G12c, Gdp-bound" . . . . . 98.22 170 99.40 99.40 5.91e-117 . . . . 18529 1 21 no PDB 4LDJ . "Crystal Structure Of A Gdp-bound G12c Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.22 170 99.40 99.40 5.91e-117 . . . . 18529 1 22 no PDB 4LPK . "Crystal Structure Of K-ras Wt, Gdp-bound" . . . . . 98.22 170 100.00 100.00 3.80e-118 . . . . 18529 1 23 no PDB 4LRW . "Crystal Structure Of K-ras G12c (cysteine-light), Gdp-bound" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 24 no PDB 4LUC . "Crystal Structure Of Small Molecule Disulfide 6 Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 25 no PDB 4LV6 . "Crystal Structure Of Small Molecule Disulfide 4 Covalently Bound To K- Ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 26 no PDB 4LYF . "Crystal Structure Of Small Molecule Vinylsulfonamide 8 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 27 no PDB 4LYH . "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 28 no PDB 4LYJ . "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c, Alternative Space Group" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 29 no PDB 4M1O . "Crystal Structure Of Small Molecule Vinylsulfonamide 7 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 30 no PDB 4M1S . "Crystal Structure Of Small Molecule Vinylsulfonamide 13 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 31 no PDB 4M1T . "Crystal Structure Of Small Molecule Vinylsulfonamide 14 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 32 no PDB 4M1W . "Crystal Structure Of Small Molecule Vinylsulfonamide Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 33 no PDB 4M1Y . "Crystal Structure Of Small Molecule Vinylsulfonamide 15 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 34 no PDB 4M21 . "Crystal Structure Of Small Molecule Acrylamide 11 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 35 no PDB 4M22 . "Crystal Structure Of Small Molecule Acrylamide 16 Covalently Bound To K-ras G12c" . . . . . 98.22 170 97.59 97.59 2.85e-113 . . . . 18529 1 36 no PDB 4NMM . "Crystal Structure Of A G12c Oncogenic Variant Of Human Kras Bound To A Novel Gdp Competitive Covalent Inhibitor" . . . . . 98.22 170 99.40 99.40 5.91e-117 . . . . 18529 1 37 no PDB 4OBE . "Crystal Structure Of Gdp-bound Human Kras" . . . . . 98.22 170 100.00 100.00 3.80e-118 . . . . 18529 1 38 no PDB 4PZY . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.22 170 98.19 98.19 4.59e-114 . . . . 18529 1 39 no PDB 4PZZ . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.22 170 98.19 98.19 1.44e-114 . . . . 18529 1 40 no PDB 4Q01 . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.22 169 98.19 98.19 1.21e-114 . . . . 18529 1 41 no PDB 4Q02 . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.22 170 98.19 98.19 1.44e-114 . . . . 18529 1 42 no PDB 4Q03 . "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" . . . . . 98.22 170 98.19 98.19 1.44e-114 . . . . 18529 1 43 no PDB 4QL3 . "Crystal Structure Of A Gdp-bound G12r Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.22 170 99.40 99.40 6.17e-117 . . . . 18529 1 44 no PDB 4TQ9 . "Crystal Structure Of A Gdp-bound G12v Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.22 169 99.40 99.40 7.18e-117 . . . . 18529 1 45 no PDB 4TQA . "Crystal Structure Of A Gdp-bound G13d Oncogenic Mutant Of Human Gtpase Kras" . . . . . 98.22 169 99.40 99.40 4.95e-117 . . . . 18529 1 46 no PDB 4WA7 . "Crystal Structure Of A Gdp-bound Q61l Oncogenic Mutant Of Human Gt- Pase Kras" . . . . . 98.22 170 99.40 99.40 4.85e-117 . . . . 18529 1 47 no DBJ BAE33023 . "unnamed protein product [Mus musculus]" . . . . . 98.22 188 98.80 99.40 3.45e-117 . . . . 18529 1 48 no DBJ BAE37609 . "unnamed protein product [Mus musculus]" . . . . . 98.22 188 99.40 100.00 4.28e-118 . . . . 18529 1 49 no DBJ BAF85199 . "unnamed protein product [Homo sapiens]" . . . . . 98.22 188 100.00 100.00 9.36e-119 . . . . 18529 1 50 no DBJ BAJ17756 . "v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [synthetic construct]" . . . . . 98.22 188 100.00 100.00 9.36e-119 . . . . 18529 1 51 no EMBL CAA25624 . "p21 protein [Homo sapiens]" . . . . . 66.27 112 97.32 98.21 1.87e-72 . . . . 18529 1 52 no EMBL CAA26295 . "k-ras cellular oncogene [Mus musculus]" . . . . . 98.22 188 99.40 100.00 4.28e-118 . . . . 18529 1 53 no EMBL CAA37336 . "K-ras [Xenopus laevis]" . . . . . 98.22 187 98.19 98.19 1.49e-115 . . . . 18529 1 54 no EMBL CAA59755 . "turkey K-Ras [Meleagris gallopavo]" . . . . . 98.22 188 100.00 100.00 9.78e-119 . . . . 18529 1 55 no EMBL CAA73253 . "proto-oncogene K-Ras2A [Xenopus laevis]" . . . . . 97.63 189 97.58 98.79 1.11e-113 . . . . 18529 1 56 no GB AAA35689 . "PR310 c-K-ras oncogene, partial [Homo sapiens]" . . . . . 88.76 150 98.00 98.67 3.05e-103 . . . . 18529 1 57 no GB AAA35690 . "PR371 c-K-ras oncogene, partial [Homo sapiens]" . . . . . 88.76 150 98.00 98.67 7.31e-103 . . . . 18529 1 58 no GB AAA36554 . "c-Ki-ras p21 protein, partial [Homo sapiens]" . . . . . 56.80 96 98.96 98.96 4.09e-62 . . . . 18529 1 59 no GB AAA42011 . "Ki-ras protein, partial [Rattus norvegicus]" . . . . . 56.80 96 97.92 97.92 1.15e-60 . . . . 18529 1 60 no GB AAA49189 . "ras oncogene [Carassius auratus]" . . . . . 98.22 183 96.99 99.40 8.16e-115 . . . . 18529 1 61 no PIR A54321 . "transforming protein c-Ki-ras-1, hepatic - rainbow trout (fragment)" . . . . . 98.22 172 99.40 100.00 4.85e-118 . . . . 18529 1 62 no PRF 0909262A . "protein c-Ki-ras2" . . . . . 98.22 189 97.59 99.40 5.94e-115 . . . . 18529 1 63 no PRF 0909262B . "protein c-Ki-ras2" . . . . . 98.22 188 100.00 100.00 9.36e-119 . . . . 18529 1 64 no PRF 2105181A . "c-Ki-ras protooncogene" . . . . . 98.22 227 96.99 99.40 1.96e-114 . . . . 18529 1 65 no REF NP_001003744 . "GTPase KRas [Danio rerio]" . . . . . 98.22 188 97.59 98.19 1.74e-115 . . . . 18529 1 66 no REF NP_001028153 . "GTPase KRas precursor [Monodelphis domestica]" . . . . . 98.22 188 99.40 99.40 2.00e-117 . . . . 18529 1 67 no REF NP_001084379 . "v-ral simian leukemia viral oncogene homolog B (ras related; GTP binding protein) [Xenopus laevis]" . . . . . 97.63 189 97.58 98.79 1.11e-113 . . . . 18529 1 68 no REF NP_001095209 . "GTPase KRas precursor [Xenopus laevis]" . . . . . 98.22 187 98.19 98.19 1.49e-115 . . . . 18529 1 69 no REF NP_001103471 . "GTPase KRas [Bos taurus]" . . . . . 98.22 188 100.00 100.00 9.36e-119 . . . . 18529 1 70 no SP O42277 . "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" . . . . . 98.22 188 98.80 100.00 6.00e-118 . . . . 18529 1 71 no SP P01116 . "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; AltName: Full=c-K-ras; AltName: Full=c-Ki-ras; Contains" . . . . . 98.22 189 97.59 99.40 5.94e-115 . . . . 18529 1 72 no SP P05774 . "RecName: Full=Ras-like protein" . . . . . 98.22 183 96.99 99.40 8.16e-115 . . . . 18529 1 73 no SP P08644 . "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; AltName: Full=c-K-ras; AltName: Full=c-Ki-ras; Contains" . . . . . 98.22 189 96.99 99.40 2.59e-114 . . . . 18529 1 74 no SP P32883 . "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; AltName: Full=c-K-ras; AltName: Full=c-Ki-ras; Contains" . . . . . 98.22 189 96.99 99.40 2.59e-114 . . . . 18529 1 75 no TPG DAA29418 . "TPA: v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [Bos taurus]" . . . . . 98.22 188 100.00 100.00 9.36e-119 . . . . 18529 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ras GTPase; involved in cell cycle regulation.' 18529 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 . GLY . 18529 1 2 . SER . 18529 1 3 . HIS . 18529 1 4 . MET . 18529 1 5 . THR . 18529 1 6 . GLU . 18529 1 7 . TYR . 18529 1 8 . LYS . 18529 1 9 . LEU . 18529 1 10 . VAL . 18529 1 11 . VAL . 18529 1 12 . VAL . 18529 1 13 . GLY . 18529 1 14 . ALA . 18529 1 15 . GLY . 18529 1 16 . GLY . 18529 1 17 . VAL . 18529 1 18 . GLY . 18529 1 19 . LYS . 18529 1 20 . SER . 18529 1 21 . ALA . 18529 1 22 . LEU . 18529 1 23 . THR . 18529 1 24 . ILE . 18529 1 25 . GLN . 18529 1 26 . LEU . 18529 1 27 . ILE . 18529 1 28 . GLN . 18529 1 29 . ASN . 18529 1 30 . HIS . 18529 1 31 . PHE . 18529 1 32 . VAL . 18529 1 33 . ASP . 18529 1 34 . GLU . 18529 1 35 . TYR . 18529 1 36 . ASP . 18529 1 37 . PRO . 18529 1 38 . THR . 18529 1 39 . ILE . 18529 1 40 . GLU . 18529 1 41 . ASP . 18529 1 42 . SER . 18529 1 43 . TYR . 18529 1 44 . ARG . 18529 1 45 . LYS . 18529 1 46 . GLN . 18529 1 47 . VAL . 18529 1 48 . VAL . 18529 1 49 . ILE . 18529 1 50 . ASP . 18529 1 51 . GLY . 18529 1 52 . GLU . 18529 1 53 . THR . 18529 1 54 . CYS . 18529 1 55 . LEU . 18529 1 56 . LEU . 18529 1 57 . ASP . 18529 1 58 . ILE . 18529 1 59 . LEU . 18529 1 60 . ASP . 18529 1 61 . THR . 18529 1 62 . ALA . 18529 1 63 . GLY . 18529 1 64 . GLN . 18529 1 65 . GLU . 18529 1 66 . GLU . 18529 1 67 . TYR . 18529 1 68 . SER . 18529 1 69 . ALA . 18529 1 70 . MET . 18529 1 71 . ARG . 18529 1 72 . ASP . 18529 1 73 . GLN . 18529 1 74 . TYR . 18529 1 75 . MET . 18529 1 76 . ARG . 18529 1 77 . THR . 18529 1 78 . GLY . 18529 1 79 . GLU . 18529 1 80 . GLY . 18529 1 81 . PHE . 18529 1 82 . LEU . 18529 1 83 . CYS . 18529 1 84 . VAL . 18529 1 85 . PHE . 18529 1 86 . ALA . 18529 1 87 . ILE . 18529 1 88 . ASN . 18529 1 89 . ASN . 18529 1 90 . THR . 18529 1 91 . LYS . 18529 1 92 . SER . 18529 1 93 . PHE . 18529 1 94 . GLU . 18529 1 95 . ASP . 18529 1 96 . ILE . 18529 1 97 . HIS . 18529 1 98 . HIS . 18529 1 99 . TYR . 18529 1 100 . ARG . 18529 1 101 . GLU . 18529 1 102 . GLN . 18529 1 103 . ILE . 18529 1 104 . LYS . 18529 1 105 . ARG . 18529 1 106 . VAL . 18529 1 107 . LYS . 18529 1 108 . ASP . 18529 1 109 . SER . 18529 1 110 . GLU . 18529 1 111 . ASP . 18529 1 112 . VAL . 18529 1 113 . PRO . 18529 1 114 . MET . 18529 1 115 . VAL . 18529 1 116 . LEU . 18529 1 117 . VAL . 18529 1 118 . GLY . 18529 1 119 . ASN . 18529 1 120 . LYS . 18529 1 121 . CYS . 18529 1 122 . ASP . 18529 1 123 . LEU . 18529 1 124 . PRO . 18529 1 125 . SER . 18529 1 126 . ARG . 18529 1 127 . THR . 18529 1 128 . VAL . 18529 1 129 . ASP . 18529 1 130 . THR . 18529 1 131 . LYS . 18529 1 132 . GLN . 18529 1 133 . ALA . 18529 1 134 . GLN . 18529 1 135 . ASP . 18529 1 136 . LEU . 18529 1 137 . ALA . 18529 1 138 . ARG . 18529 1 139 . SER . 18529 1 140 . TYR . 18529 1 141 . GLY . 18529 1 142 . ILE . 18529 1 143 . PRO . 18529 1 144 . PHE . 18529 1 145 . ILE . 18529 1 146 . GLU . 18529 1 147 . THR . 18529 1 148 . SER . 18529 1 149 . ALA . 18529 1 150 . LYS . 18529 1 151 . THR . 18529 1 152 . ARG . 18529 1 153 . GLN . 18529 1 154 . GLY . 18529 1 155 . VAL . 18529 1 156 . ASP . 18529 1 157 . ASP . 18529 1 158 . ALA . 18529 1 159 . PHE . 18529 1 160 . TYR . 18529 1 161 . THR . 18529 1 162 . LEU . 18529 1 163 . VAL . 18529 1 164 . ARG . 18529 1 165 . GLU . 18529 1 166 . ILE . 18529 1 167 . ARG . 18529 1 168 . LYS . 18529 1 169 . HIS . 18529 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 . GLY 1 1 18529 1 . SER 2 2 18529 1 . HIS 3 3 18529 1 . MET 4 4 18529 1 . THR 5 5 18529 1 . GLU 6 6 18529 1 . TYR 7 7 18529 1 . LYS 8 8 18529 1 . LEU 9 9 18529 1 . VAL 10 10 18529 1 . VAL 11 11 18529 1 . VAL 12 12 18529 1 . GLY 13 13 18529 1 . ALA 14 14 18529 1 . GLY 15 15 18529 1 . GLY 16 16 18529 1 . VAL 17 17 18529 1 . GLY 18 18 18529 1 . LYS 19 19 18529 1 . SER 20 20 18529 1 . ALA 21 21 18529 1 . LEU 22 22 18529 1 . THR 23 23 18529 1 . ILE 24 24 18529 1 . GLN 25 25 18529 1 . LEU 26 26 18529 1 . ILE 27 27 18529 1 . GLN 28 28 18529 1 . ASN 29 29 18529 1 . HIS 30 30 18529 1 . PHE 31 31 18529 1 . VAL 32 32 18529 1 . ASP 33 33 18529 1 . GLU 34 34 18529 1 . TYR 35 35 18529 1 . ASP 36 36 18529 1 . PRO 37 37 18529 1 . THR 38 38 18529 1 . ILE 39 39 18529 1 . GLU 40 40 18529 1 . ASP 41 41 18529 1 . SER 42 42 18529 1 . TYR 43 43 18529 1 . ARG 44 44 18529 1 . LYS 45 45 18529 1 . GLN 46 46 18529 1 . VAL 47 47 18529 1 . VAL 48 48 18529 1 . ILE 49 49 18529 1 . ASP 50 50 18529 1 . GLY 51 51 18529 1 . GLU 52 52 18529 1 . THR 53 53 18529 1 . CYS 54 54 18529 1 . LEU 55 55 18529 1 . LEU 56 56 18529 1 . ASP 57 57 18529 1 . ILE 58 58 18529 1 . LEU 59 59 18529 1 . ASP 60 60 18529 1 . THR 61 61 18529 1 . ALA 62 62 18529 1 . GLY 63 63 18529 1 . GLN 64 64 18529 1 . GLU 65 65 18529 1 . GLU 66 66 18529 1 . TYR 67 67 18529 1 . SER 68 68 18529 1 . ALA 69 69 18529 1 . MET 70 70 18529 1 . ARG 71 71 18529 1 . ASP 72 72 18529 1 . GLN 73 73 18529 1 . TYR 74 74 18529 1 . MET 75 75 18529 1 . ARG 76 76 18529 1 . THR 77 77 18529 1 . GLY 78 78 18529 1 . GLU 79 79 18529 1 . GLY 80 80 18529 1 . PHE 81 81 18529 1 . LEU 82 82 18529 1 . CYS 83 83 18529 1 . VAL 84 84 18529 1 . PHE 85 85 18529 1 . ALA 86 86 18529 1 . ILE 87 87 18529 1 . ASN 88 88 18529 1 . ASN 89 89 18529 1 . THR 90 90 18529 1 . LYS 91 91 18529 1 . SER 92 92 18529 1 . PHE 93 93 18529 1 . GLU 94 94 18529 1 . ASP 95 95 18529 1 . ILE 96 96 18529 1 . HIS 97 97 18529 1 . HIS 98 98 18529 1 . TYR 99 99 18529 1 . ARG 100 100 18529 1 . GLU 101 101 18529 1 . GLN 102 102 18529 1 . ILE 103 103 18529 1 . LYS 104 104 18529 1 . ARG 105 105 18529 1 . VAL 106 106 18529 1 . LYS 107 107 18529 1 . ASP 108 108 18529 1 . SER 109 109 18529 1 . GLU 110 110 18529 1 . ASP 111 111 18529 1 . VAL 112 112 18529 1 . PRO 113 113 18529 1 . MET 114 114 18529 1 . VAL 115 115 18529 1 . LEU 116 116 18529 1 . VAL 117 117 18529 1 . GLY 118 118 18529 1 . ASN 119 119 18529 1 . LYS 120 120 18529 1 . CYS 121 121 18529 1 . ASP 122 122 18529 1 . LEU 123 123 18529 1 . PRO 124 124 18529 1 . SER 125 125 18529 1 . ARG 126 126 18529 1 . THR 127 127 18529 1 . VAL 128 128 18529 1 . ASP 129 129 18529 1 . THR 130 130 18529 1 . LYS 131 131 18529 1 . GLN 132 132 18529 1 . ALA 133 133 18529 1 . GLN 134 134 18529 1 . ASP 135 135 18529 1 . LEU 136 136 18529 1 . ALA 137 137 18529 1 . ARG 138 138 18529 1 . SER 139 139 18529 1 . TYR 140 140 18529 1 . GLY 141 141 18529 1 . ILE 142 142 18529 1 . PRO 143 143 18529 1 . PHE 144 144 18529 1 . ILE 145 145 18529 1 . GLU 146 146 18529 1 . THR 147 147 18529 1 . SER 148 148 18529 1 . ALA 149 149 18529 1 . LYS 150 150 18529 1 . THR 151 151 18529 1 . ARG 152 152 18529 1 . GLN 153 153 18529 1 . GLY 154 154 18529 1 . VAL 155 155 18529 1 . ASP 156 156 18529 1 . ASP 157 157 18529 1 . ALA 158 158 18529 1 . PHE 159 159 18529 1 . TYR 160 160 18529 1 . THR 161 161 18529 1 . LEU 162 162 18529 1 . VAL 163 163 18529 1 . ARG 164 164 18529 1 . GLU 165 165 18529 1 . ILE 166 166 18529 1 . ARG 167 167 18529 1 . LYS 168 168 18529 1 . HIS 169 169 18529 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 18529 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 18529 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 18529 2 GDP 'Three letter code' 18529 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GDP $chem_comp_GDP 18529 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 GDP C1' 18529 2 2 1 GDP C2 18529 2 3 1 GDP C2' 18529 2 4 1 GDP C3' 18529 2 5 1 GDP C4 18529 2 6 1 GDP C4' 18529 2 7 1 GDP C5 18529 2 8 1 GDP C5' 18529 2 9 1 GDP C6 18529 2 10 1 GDP C8 18529 2 11 1 GDP H1' 18529 2 12 1 GDP H2' 18529 2 13 1 GDP H3' 18529 2 14 1 GDP H4' 18529 2 15 1 GDP H5' 18529 2 16 1 GDP H5'' 18529 2 17 1 GDP H8 18529 2 18 1 GDP HN1 18529 2 19 1 GDP HN21 18529 2 20 1 GDP HN22 18529 2 21 1 GDP HO2' 18529 2 22 1 GDP HO3' 18529 2 23 1 GDP HOA2 18529 2 24 1 GDP HOB2 18529 2 25 1 GDP HOB3 18529 2 26 1 GDP N1 18529 2 27 1 GDP N2 18529 2 28 1 GDP N3 18529 2 29 1 GDP N7 18529 2 30 1 GDP N9 18529 2 31 1 GDP O1A 18529 2 32 1 GDP O1B 18529 2 33 1 GDP O2' 18529 2 34 1 GDP O2A 18529 2 35 1 GDP O2B 18529 2 36 1 GDP O3' 18529 2 37 1 GDP O3A 18529 2 38 1 GDP O3B 18529 2 39 1 GDP O4' 18529 2 40 1 GDP O5' 18529 2 41 1 GDP O6 18529 2 42 1 GDP PA 18529 2 43 1 GDP PB 18529 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18529 _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 $K-Ras . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18529 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 18529 _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 $K-Ras . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . BL21-Gold . . . . . . . . . . . . . . 'modified pET28b' . . . 'TEV protease cleavage site was engineered into the plasmid.' . . 18529 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 18529 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 _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 G _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 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _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 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 18529 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18529 GDP InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 InChI InChI 1.03 18529 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 18529 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 18529 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 18529 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 18529 GDP 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]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18529 GDP 'guanosine 5'-(trihydrogen diphosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 18529 GDP 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 PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -1.117 -0.328 5.957 1 . 18529 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -1.702 1.023 5.810 2 . 18529 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -2.120 -1.258 6.805 3 . 18529 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . 0.294 -0.221 6.725 4 . 18529 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -0.887 -0.974 4.500 5 . 18529 GDP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . 0.120 0.001 3.711 6 . 18529 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -0.484 1.348 3.599 7 . 18529 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . 1.510 0.102 4.517 8 . 18529 GDP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . 0.394 -0.587 2.238 9 . 18529 GDP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . 1.291 0.319 1.591 10 . 18529 GDP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . 1.595 -0.185 0.179 11 . 18529 GDP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.383 -0.244 -0.604 12 . 18529 GDP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 2.500 0.818 -0.568 13 . 18529 GDP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 3.865 0.398 -0.512 14 . 18529 GDP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 1.981 0.780 -2.024 15 . 18529 GDP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.010 0.339 -2.912 16 . 18529 GDP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 0.820 -0.238 -1.981 17 . 18529 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . -0.269 0.191 -2.860 18 . 18529 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . -1.309 1.006 -2.517 19 . 18529 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . -2.090 1.179 -3.543 20 . 18529 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . -1.600 0.488 -4.601 21 . 18529 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . -2.019 0.310 -5.941 22 . 18529 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . -3.032 0.847 -6.355 23 . 18529 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . -1.266 -0.465 -6.751 24 . 18529 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . -0.138 -1.065 -6.276 25 . 18529 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 0.603 -1.852 -7.120 26 . 18529 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 0.261 -0.908 -5.034 27 . 18529 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . -0.430 -0.150 -4.175 28 . 18529 GDP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 14.023 . 15.045 . 29.026 . -2.230 -0.837 7.668 29 . 18529 GDP HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 no no . . . . 12.215 . 16.191 . 29.784 . 0.640 -1.121 6.799 30 . 18529 GDP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 11.159 . 19.276 . 25.476 . 1.869 -0.793 4.567 31 . 18529 GDP H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 14.323 . 19.205 . 25.683 . 2.217 0.382 2.162 32 . 18529 GDP H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 15.335 . 17.871 . 25.677 . 0.831 1.305 1.534 33 . 18529 GDP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 15.966 . 19.302 . 23.846 . 2.068 -1.166 0.221 34 . 18529 GDP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 12.892 . 18.995 . 22.935 . 2.392 1.817 -0.148 35 . 18529 GDP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . 13.316 . 21.210 . 22.723 . 4.381 1.059 -0.993 36 . 18529 GDP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 13.784 . 19.572 . 20.604 . 1.614 1.762 -2.324 37 . 18529 GDP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 15.987 . 20.105 . 20.343 . 3.728 0.983 -2.849 38 . 18529 GDP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.944 . 17.799 . 20.826 . 1.173 -1.227 -2.271 39 . 18529 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.078 . 15.890 . 22.644 . -1.460 1.442 -1.541 40 . 18529 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.603 . 16.132 . 16.213 . -1.533 -0.602 -7.674 41 . 18529 GDP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 15.084 . 18.482 . 16.476 . 1.410 -2.283 -6.798 42 . 18529 GDP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 13.590 . 18.216 . 15.778 . 0.319 -1.981 -8.039 43 . 18529 GDP 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 PB O1B no N 1 . 18529 GDP 2 . SING PB O2B no N 2 . 18529 GDP 3 . SING PB O3B no N 3 . 18529 GDP 4 . SING PB O3A no N 4 . 18529 GDP 5 . SING O2B HOB2 no N 5 . 18529 GDP 6 . SING O3B HOB3 no N 6 . 18529 GDP 7 . SING O3A PA no N 7 . 18529 GDP 8 . DOUB PA O1A no N 8 . 18529 GDP 9 . SING PA O2A no N 9 . 18529 GDP 10 . SING PA O5' no N 10 . 18529 GDP 11 . SING O2A HOA2 no N 11 . 18529 GDP 12 . SING O5' C5' no N 12 . 18529 GDP 13 . SING C5' C4' no N 13 . 18529 GDP 14 . SING C5' H5' no N 14 . 18529 GDP 15 . SING C5' H5'' no N 15 . 18529 GDP 16 . SING C4' O4' no N 16 . 18529 GDP 17 . SING C4' C3' no N 17 . 18529 GDP 18 . SING C4' H4' no N 18 . 18529 GDP 19 . SING O4' C1' no N 19 . 18529 GDP 20 . SING C3' O3' no N 20 . 18529 GDP 21 . SING C3' C2' no N 21 . 18529 GDP 22 . SING C3' H3' no N 22 . 18529 GDP 23 . SING O3' HO3' no N 23 . 18529 GDP 24 . SING C2' O2' no N 24 . 18529 GDP 25 . SING C2' C1' no N 25 . 18529 GDP 26 . SING C2' H2' no N 26 . 18529 GDP 27 . SING O2' HO2' no N 27 . 18529 GDP 28 . SING C1' N9 no N 28 . 18529 GDP 29 . SING C1' H1' no N 29 . 18529 GDP 30 . SING N9 C8 yes N 30 . 18529 GDP 31 . SING N9 C4 yes N 31 . 18529 GDP 32 . DOUB C8 N7 yes N 32 . 18529 GDP 33 . SING C8 H8 no N 33 . 18529 GDP 34 . SING N7 C5 yes N 34 . 18529 GDP 35 . SING C5 C6 no N 35 . 18529 GDP 36 . DOUB C5 C4 yes N 36 . 18529 GDP 37 . DOUB C6 O6 no N 37 . 18529 GDP 38 . SING C6 N1 no N 38 . 18529 GDP 39 . SING N1 C2 no N 39 . 18529 GDP 40 . SING N1 HN1 no N 40 . 18529 GDP 41 . SING C2 N2 no N 41 . 18529 GDP 42 . DOUB C2 N3 no N 42 . 18529 GDP 43 . SING N2 HN21 no N 43 . 18529 GDP 44 . SING N2 HN22 no N 44 . 18529 GDP 45 . SING N3 C4 no N 45 . 18529 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_K-Ras-GDP _Sample.Sf_category sample _Sample.Sf_framecode K-Ras-GDP _Sample.Entry_ID 18529 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample buffer: 50 mM HEPES pH 7.4,50 mM NaCl, 2 mM MgCl2, 2 mM TCEP, 0.1 mM EDTA, 0.02 % NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 K-Ras '[U-2H; U-13C; U-15N]' . . 1 $K-Ras . . 0.500 . . mM . . . . 18529 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 18529 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18529 1 4 MgCl2 'natural abundance' . . . . . . 2 . . mM . . . . 18529 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 18529 1 6 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 18529 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18529 1 stop_ save_ save_K-Ras-GDP_2 _Sample.Sf_category sample _Sample.Sf_framecode K-Ras-GDP_2 _Sample.Entry_ID 18529 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample buffer: 50 mM HEPES pH 7.4,50 mM NaCl, 2 mM MgCl2, 2 mM TCEP, 0.1 mM EDTA, 0.02 % NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system ethanol/water _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 K-Ras '[U-13C; U-15N]' . . 1 $K-Ras . . 0.500 . . mM . . . . 18529 2 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 18529 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18529 2 4 MgCl2 'natural abundance' . . . . . . 2 . . mM . . . . 18529 2 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 18529 2 6 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 18529 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18529 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 18529 _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 7.4 . pH 18529 1 pressure 1 . atm 18529 1 temperature 298 . K 18529 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 18529 _Software.ID 1 _Software.Name CCPN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18529 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18529 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18529 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18529 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18529 2 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 18529 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18529 _NMR_spectrometer.ID 2 _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 18529 _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 . 800 . . . 18529 1 2 spectrometer_2 Bruker Avance . 600 . . . 18529 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 18529 _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 TROSY' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 2 '3D HNCO' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 3 '3D HNCA' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 4 '3D HNCACB' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $K-Ras-GDP isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18529 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $K-Ras-GDP_2 isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18529 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $K-Ras-GDP_2 isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18529 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $K-Ras-GDP_2 isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18529 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 18529 _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 . . . . . . . . . 18529 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18529 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18529 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 18529 _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 _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 ; The first three N-terminal residues GSH, remaining from the TEV protease cleavage site, and the first Met residue of KRas were not visible in the spectra and hence were not assigned. ; _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 TROSY' . . . 18529 1 2 '3D HNCO' . . . 18529 1 3 '3D HNCA' . . . 18529 1 4 '3D HNCACB' . . . 18529 1 5 '3D HN(CO)CA' . . . 18529 1 6 '3D HN(CA)CO' . . . 18529 1 7 '3D HN(CO)CACB' . . . 18529 1 8 '2D 1H-13C HSQC' . . . 18529 1 9 '3D HBHA(CO)NH' . . . 18529 1 10 '3D HCCH-TOCSY' . . . 18529 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 MET HA H 1 4.476 0.000 . 1 . . . . 4 MET HA . 18529 1 2 . 1 1 4 4 MET HB2 H 1 1.909 0.000 . 2 . . . . 4 MET HB2 . 18529 1 3 . 1 1 4 4 MET HB3 H 1 1.881 0.000 . 2 . . . . 4 MET HB3 . 18529 1 4 . 1 1 5 5 THR H H 1 8.547 0.012 . 1 . . . . 5 THR H . 18529 1 5 . 1 1 5 5 THR HA H 1 3.869 0.022 . 1 . . . . 5 THR HA . 18529 1 6 . 1 1 5 5 THR HB H 1 3.876 0.000 . 1 . . . . 5 THR HB . 18529 1 7 . 1 1 5 5 THR C C 13 172.093 0.013 . 1 . . . . 5 THR C . 18529 1 8 . 1 1 5 5 THR CA C 13 63.137 0.126 . 1 . . . . 5 THR CA . 18529 1 9 . 1 1 5 5 THR CB C 13 68.917 0.020 . 1 . . . . 5 THR CB . 18529 1 10 . 1 1 5 5 THR N N 15 123.120 0.034 . 1 . . . . 5 THR N . 18529 1 11 . 1 1 6 6 GLU H H 1 8.192 0.008 . 1 . . . . 6 GLU H . 18529 1 12 . 1 1 6 6 GLU HA H 1 5.291 0.000 . 1 . . . . 6 GLU HA . 18529 1 13 . 1 1 6 6 GLU HB2 H 1 1.877 0.008 . 2 . . . . 6 GLU HB2 . 18529 1 14 . 1 1 6 6 GLU HB3 H 1 1.793 0.000 . 2 . . . . 6 GLU HB3 . 18529 1 15 . 1 1 6 6 GLU C C 13 175.047 0.020 . 1 . . . . 6 GLU C . 18529 1 16 . 1 1 6 6 GLU CA C 13 53.389 0.129 . 1 . . . . 6 GLU CA . 18529 1 17 . 1 1 6 6 GLU CB C 13 31.322 0.094 . 1 . . . . 6 GLU CB . 18529 1 18 . 1 1 6 6 GLU CG C 13 35.620 0.000 . 1 . . . . 6 GLU CG . 18529 1 19 . 1 1 6 6 GLU N N 15 126.621 0.032 . 1 . . . . 6 GLU N . 18529 1 20 . 1 1 7 7 TYR H H 1 8.679 0.006 . 1 . . . . 7 TYR H . 18529 1 21 . 1 1 7 7 TYR HA H 1 5.197 0.000 . 1 . . . . 7 TYR HA . 18529 1 22 . 1 1 7 7 TYR C C 13 174.519 0.019 . 1 . . . . 7 TYR C . 18529 1 23 . 1 1 7 7 TYR CA C 13 56.092 0.047 . 1 . . . . 7 TYR CA . 18529 1 24 . 1 1 7 7 TYR CB C 13 40.791 0.030 . 1 . . . . 7 TYR CB . 18529 1 25 . 1 1 7 7 TYR N N 15 121.780 0.065 . 1 . . . . 7 TYR N . 18529 1 26 . 1 1 8 8 LYS H H 1 9.144 0.002 . 1 . . . . 8 LYS H . 18529 1 27 . 1 1 8 8 LYS HA H 1 5.316 0.040 . 1 . . . . 8 LYS HA . 18529 1 28 . 1 1 8 8 LYS HB2 H 1 1.808 0.000 . 2 . . . . 8 LYS HB2 . 18529 1 29 . 1 1 8 8 LYS HB3 H 1 1.906 0.000 . 2 . . . . 8 LYS HB3 . 18529 1 30 . 1 1 8 8 LYS C C 13 175.387 0.037 . 1 . . . . 8 LYS C . 18529 1 31 . 1 1 8 8 LYS CA C 13 54.877 0.029 . 1 . . . . 8 LYS CA . 18529 1 32 . 1 1 8 8 LYS CB C 13 32.087 0.132 . 1 . . . . 8 LYS CB . 18529 1 33 . 1 1 8 8 LYS N N 15 124.759 0.035 . 1 . . . . 8 LYS N . 18529 1 34 . 1 1 9 9 LEU H H 1 9.450 0.003 . 1 . . . . 9 LEU H . 18529 1 35 . 1 1 9 9 LEU C C 13 175.526 0.000 . 1 . . . . 9 LEU C . 18529 1 36 . 1 1 9 9 LEU CA C 13 51.954 0.051 . 1 . . . . 9 LEU CA . 18529 1 37 . 1 1 9 9 LEU CB C 13 43.056 0.073 . 1 . . . . 9 LEU CB . 18529 1 38 . 1 1 9 9 LEU N N 15 126.590 0.089 . 1 . . . . 9 LEU N . 18529 1 39 . 1 1 10 10 VAL H H 1 7.846 0.002 . 1 . . . . 10 VAL H . 18529 1 40 . 1 1 10 10 VAL HA H 1 4.391 0.006 . 1 . . . . 10 VAL HA . 18529 1 41 . 1 1 10 10 VAL HB H 1 1.893 0.000 . 1 . . . . 10 VAL HB . 18529 1 42 . 1 1 10 10 VAL C C 13 174.185 0.034 . 1 . . . . 10 VAL C . 18529 1 43 . 1 1 10 10 VAL CA C 13 60.644 0.145 . 1 . . . . 10 VAL CA . 18529 1 44 . 1 1 10 10 VAL CB C 13 33.412 0.049 . 1 . . . . 10 VAL CB . 18529 1 45 . 1 1 10 10 VAL N N 15 120.433 0.158 . 1 . . . . 10 VAL N . 18529 1 46 . 1 1 11 11 VAL H H 1 8.912 0.002 . 1 . . . . 11 VAL H . 18529 1 47 . 1 1 11 11 VAL HA H 1 4.715 0.000 . 1 . . . . 11 VAL HA . 18529 1 48 . 1 1 11 11 VAL C C 13 175.478 0.013 . 1 . . . . 11 VAL C . 18529 1 49 . 1 1 11 11 VAL CA C 13 61.676 0.062 . 1 . . . . 11 VAL CA . 18529 1 50 . 1 1 11 11 VAL CB C 13 31.675 0.036 . 1 . . . . 11 VAL CB . 18529 1 51 . 1 1 11 11 VAL N N 15 129.248 0.066 . 1 . . . . 11 VAL N . 18529 1 52 . 1 1 12 12 VAL H H 1 9.139 0.004 . 1 . . . . 12 VAL H . 18529 1 53 . 1 1 12 12 VAL HA H 1 4.602 0.001 . 1 . . . . 12 VAL HA . 18529 1 54 . 1 1 12 12 VAL HB H 1 2.114 0.000 . 1 . . . . 12 VAL HB . 18529 1 55 . 1 1 12 12 VAL C C 13 172.869 0.004 . 1 . . . . 12 VAL C . 18529 1 56 . 1 1 12 12 VAL CA C 13 58.757 0.061 . 1 . . . . 12 VAL CA . 18529 1 57 . 1 1 12 12 VAL CB C 13 34.641 0.015 . 1 . . . . 12 VAL CB . 18529 1 58 . 1 1 12 12 VAL N N 15 121.041 0.057 . 1 . . . . 12 VAL N . 18529 1 59 . 1 1 13 13 GLY H H 1 7.067 0.013 . 1 . . . . 13 GLY H . 18529 1 60 . 1 1 13 13 GLY HA2 H 1 2.935 0.000 . 2 . . . . 13 GLY HA2 . 18529 1 61 . 1 1 13 13 GLY HA3 H 1 2.927 0.000 . 2 . . . . 13 GLY HA3 . 18529 1 62 . 1 1 13 13 GLY C C 13 172.694 0.015 . 1 . . . . 13 GLY C . 18529 1 63 . 1 1 13 13 GLY CA C 13 43.273 0.046 . 1 . . . . 13 GLY CA . 18529 1 64 . 1 1 13 13 GLY N N 15 107.662 0.023 . 1 . . . . 13 GLY N . 18529 1 65 . 1 1 14 14 ALA H H 1 9.135 0.009 . 1 . . . . 14 ALA H . 18529 1 66 . 1 1 14 14 ALA HA H 1 4.485 0.000 . 1 . . . . 14 ALA HA . 18529 1 67 . 1 1 14 14 ALA HB1 H 1 1.642 0.000 . 1 . . . . 14 ALA HB1 . 18529 1 68 . 1 1 14 14 ALA HB2 H 1 1.642 0.000 . 1 . . . . 14 ALA HB2 . 18529 1 69 . 1 1 14 14 ALA HB3 H 1 1.642 0.000 . 1 . . . . 14 ALA HB3 . 18529 1 70 . 1 1 14 14 ALA C C 13 177.450 0.008 . 1 . . . . 14 ALA C . 18529 1 71 . 1 1 14 14 ALA CA C 13 52.153 0.036 . 1 . . . . 14 ALA CA . 18529 1 72 . 1 1 14 14 ALA CB C 13 18.591 0.028 . 1 . . . . 14 ALA CB . 18529 1 73 . 1 1 14 14 ALA N N 15 124.049 0.061 . 1 . . . . 14 ALA N . 18529 1 74 . 1 1 15 15 GLY H H 1 8.572 0.011 . 1 . . . . 15 GLY H . 18529 1 75 . 1 1 15 15 GLY C C 13 175.926 0.019 . 1 . . . . 15 GLY C . 18529 1 76 . 1 1 15 15 GLY CA C 13 46.479 0.092 . 1 . . . . 15 GLY CA . 18529 1 77 . 1 1 15 15 GLY N N 15 106.676 0.042 . 1 . . . . 15 GLY N . 18529 1 78 . 1 1 16 16 GLY H H 1 10.518 0.003 . 1 . . . . 16 GLY H . 18529 1 79 . 1 1 16 16 GLY HA2 H 1 4.256 0.000 . 2 . . . . 16 GLY HA2 . 18529 1 80 . 1 1 16 16 GLY HA3 H 1 4.273 0.000 . 2 . . . . 16 GLY HA3 . 18529 1 81 . 1 1 16 16 GLY C C 13 175.236 0.013 . 1 . . . . 16 GLY C . 18529 1 82 . 1 1 16 16 GLY CA C 13 45.816 0.047 . 1 . . . . 16 GLY CA . 18529 1 83 . 1 1 16 16 GLY N N 15 115.588 0.113 . 1 . . . . 16 GLY N . 18529 1 84 . 1 1 17 17 VAL H H 1 7.628 0.002 . 1 . . . . 17 VAL H . 18529 1 85 . 1 1 17 17 VAL HA H 1 4.127 0.007 . 1 . . . . 17 VAL HA . 18529 1 86 . 1 1 17 17 VAL HB H 1 2.094 0.000 . 1 . . . . 17 VAL HB . 18529 1 87 . 1 1 17 17 VAL C C 13 174.485 0.014 . 1 . . . . 17 VAL C . 18529 1 88 . 1 1 17 17 VAL CA C 13 62.283 0.079 . 1 . . . . 17 VAL CA . 18529 1 89 . 1 1 17 17 VAL CB C 13 31.272 0.017 . 1 . . . . 17 VAL CB . 18529 1 90 . 1 1 17 17 VAL N N 15 113.908 0.064 . 1 . . . . 17 VAL N . 18529 1 91 . 1 1 18 18 GLY H H 1 8.550 0.006 . 1 . . . . 18 GLY H . 18529 1 92 . 1 1 18 18 GLY HA2 H 1 4.729 0.004 . 2 . . . . 18 GLY HA2 . 18529 1 93 . 1 1 18 18 GLY HA3 H 1 4.279 0.017 . 2 . . . . 18 GLY HA3 . 18529 1 94 . 1 1 18 18 GLY C C 13 173.859 0.017 . 1 . . . . 18 GLY C . 18529 1 95 . 1 1 18 18 GLY CA C 13 45.639 0.051 . 1 . . . . 18 GLY CA . 18529 1 96 . 1 1 18 18 GLY N N 15 109.870 0.028 . 1 . . . . 18 GLY N . 18529 1 97 . 1 1 19 19 LYS H H 1 10.553 0.007 . 1 . . . . 19 LYS H . 18529 1 98 . 1 1 19 19 LYS C C 13 179.736 0.005 . 1 . . . . 19 LYS C . 18529 1 99 . 1 1 19 19 LYS CA C 13 60.708 0.025 . 1 . . . . 19 LYS CA . 18529 1 100 . 1 1 19 19 LYS CB C 13 28.673 0.014 . 1 . . . . 19 LYS CB . 18529 1 101 . 1 1 19 19 LYS N N 15 125.779 0.055 . 1 . . . . 19 LYS N . 18529 1 102 . 1 1 20 20 SER H H 1 9.295 0.001 . 1 . . . . 20 SER H . 18529 1 103 . 1 1 20 20 SER C C 13 175.746 0.023 . 1 . . . . 20 SER C . 18529 1 104 . 1 1 20 20 SER CA C 13 60.854 0.134 . 1 . . . . 20 SER CA . 18529 1 105 . 1 1 20 20 SER N N 15 120.780 0.016 . 1 . . . . 20 SER N . 18529 1 106 . 1 1 21 21 ALA H H 1 9.451 0.002 . 1 . . . . 21 ALA H . 18529 1 107 . 1 1 21 21 ALA HA H 1 3.885 0.000 . 1 . . . . 21 ALA HA . 18529 1 108 . 1 1 21 21 ALA HB1 H 1 1.397 0.000 . 1 . . . . 21 ALA HB1 . 18529 1 109 . 1 1 21 21 ALA HB2 H 1 1.397 0.000 . 1 . . . . 21 ALA HB2 . 18529 1 110 . 1 1 21 21 ALA HB3 H 1 1.397 0.000 . 1 . . . . 21 ALA HB3 . 18529 1 111 . 1 1 21 21 ALA C C 13 182.128 0.003 . 1 . . . . 21 ALA C . 18529 1 112 . 1 1 21 21 ALA CA C 13 53.939 0.061 . 1 . . . . 21 ALA CA . 18529 1 113 . 1 1 21 21 ALA CB C 13 17.729 0.007 . 1 . . . . 21 ALA CB . 18529 1 114 . 1 1 21 21 ALA N N 15 125.663 0.017 . 1 . . . . 21 ALA N . 18529 1 115 . 1 1 22 22 LEU H H 1 8.990 0.007 . 1 . . . . 22 LEU H . 18529 1 116 . 1 1 22 22 LEU HA H 1 3.872 0.015 . 1 . . . . 22 LEU HA . 18529 1 117 . 1 1 22 22 LEU HB2 H 1 2.211 0.000 . 2 . . . . 22 LEU HB2 . 18529 1 118 . 1 1 22 22 LEU HB3 H 1 2.234 0.000 . 2 . . . . 22 LEU HB3 . 18529 1 119 . 1 1 22 22 LEU C C 13 177.688 0.003 . 1 . . . . 22 LEU C . 18529 1 120 . 1 1 22 22 LEU CA C 13 58.347 0.062 . 1 . . . . 22 LEU CA . 18529 1 121 . 1 1 22 22 LEU CB C 13 42.284 0.007 . 1 . . . . 22 LEU CB . 18529 1 122 . 1 1 22 22 LEU N N 15 120.754 0.058 . 1 . . . . 22 LEU N . 18529 1 123 . 1 1 23 23 THR H H 1 7.659 0.006 . 1 . . . . 23 THR H . 18529 1 124 . 1 1 23 23 THR C C 13 175.939 0.013 . 1 . . . . 23 THR C . 18529 1 125 . 1 1 23 23 THR CA C 13 68.059 0.172 . 1 . . . . 23 THR CA . 18529 1 126 . 1 1 23 23 THR CB C 13 66.874 0.012 . 1 . . . . 23 THR CB . 18529 1 127 . 1 1 23 23 THR N N 15 117.214 0.071 . 1 . . . . 23 THR N . 18529 1 128 . 1 1 24 24 ILE H H 1 8.843 0.002 . 1 . . . . 24 ILE H . 18529 1 129 . 1 1 24 24 ILE C C 13 179.201 0.007 . 1 . . . . 24 ILE C . 18529 1 130 . 1 1 24 24 ILE CA C 13 64.146 0.064 . 1 . . . . 24 ILE CA . 18529 1 131 . 1 1 24 24 ILE CB C 13 35.335 0.007 . 1 . . . . 24 ILE CB . 18529 1 132 . 1 1 24 24 ILE N N 15 121.057 0.017 . 1 . . . . 24 ILE N . 18529 1 133 . 1 1 25 25 GLN H H 1 7.820 0.005 . 1 . . . . 25 GLN H . 18529 1 134 . 1 1 25 25 GLN HA H 1 4.345 0.000 . 1 . . . . 25 GLN HA . 18529 1 135 . 1 1 25 25 GLN C C 13 179.329 0.027 . 1 . . . . 25 GLN C . 18529 1 136 . 1 1 25 25 GLN CA C 13 58.647 0.028 . 1 . . . . 25 GLN CA . 18529 1 137 . 1 1 25 25 GLN CB C 13 28.751 0.016 . 1 . . . . 25 GLN CB . 18529 1 138 . 1 1 25 25 GLN N N 15 121.208 0.034 . 1 . . . . 25 GLN N . 18529 1 139 . 1 1 26 26 LEU H H 1 7.630 0.005 . 1 . . . . 26 LEU H . 18529 1 140 . 1 1 26 26 LEU C C 13 178.268 0.011 . 1 . . . . 26 LEU C . 18529 1 141 . 1 1 26 26 LEU CA C 13 57.636 0.051 . 1 . . . . 26 LEU CA . 18529 1 142 . 1 1 26 26 LEU CB C 13 39.600 0.015 . 1 . . . . 26 LEU CB . 18529 1 143 . 1 1 26 26 LEU N N 15 121.117 0.034 . 1 . . . . 26 LEU N . 18529 1 144 . 1 1 27 27 ILE H H 1 7.995 0.002 . 1 . . . . 27 ILE H . 18529 1 145 . 1 1 27 27 ILE HA H 1 3.668 0.000 . 1 . . . . 27 ILE HA . 18529 1 146 . 1 1 27 27 ILE C C 13 177.644 0.005 . 1 . . . . 27 ILE C . 18529 1 147 . 1 1 27 27 ILE CA C 13 61.811 0.057 . 1 . . . . 27 ILE CA . 18529 1 148 . 1 1 27 27 ILE CB C 13 36.503 0.011 . 1 . . . . 27 ILE CB . 18529 1 149 . 1 1 27 27 ILE N N 15 114.426 0.034 . 1 . . . . 27 ILE N . 18529 1 150 . 1 1 28 28 GLN H H 1 8.957 0.008 . 1 . . . . 28 GLN H . 18529 1 151 . 1 1 28 28 GLN HA H 1 4.555 0.005 . 1 . . . . 28 GLN HA . 18529 1 152 . 1 1 28 28 GLN HB2 H 1 1.827 0.000 . 2 . . . . 28 GLN HB2 . 18529 1 153 . 1 1 28 28 GLN HB3 H 1 2.190 0.000 . 2 . . . . 28 GLN HB3 . 18529 1 154 . 1 1 28 28 GLN C C 13 176.325 0.011 . 1 . . . . 28 GLN C . 18529 1 155 . 1 1 28 28 GLN CA C 13 54.815 0.060 . 1 . . . . 28 GLN CA . 18529 1 156 . 1 1 28 28 GLN CB C 13 29.587 0.029 . 1 . . . . 28 GLN CB . 18529 1 157 . 1 1 28 28 GLN N N 15 116.472 0.057 . 1 . . . . 28 GLN N . 18529 1 158 . 1 1 29 29 ASN H H 1 7.939 0.007 . 1 . . . . 29 ASN H . 18529 1 159 . 1 1 29 29 ASN HA H 1 4.837 0.000 . 1 . . . . 29 ASN HA . 18529 1 160 . 1 1 29 29 ASN HB2 H 1 2.813 0.000 . 2 . . . . 29 ASN HB2 . 18529 1 161 . 1 1 29 29 ASN HB3 H 1 3.114 0.000 . 2 . . . . 29 ASN HB3 . 18529 1 162 . 1 1 29 29 ASN C C 13 174.006 0.021 . 1 . . . . 29 ASN C . 18529 1 163 . 1 1 29 29 ASN CA C 13 54.130 0.002 . 1 . . . . 29 ASN CA . 18529 1 164 . 1 1 29 29 ASN CB C 13 36.674 0.043 . 1 . . . . 29 ASN CB . 18529 1 165 . 1 1 29 29 ASN N N 15 116.454 0.103 . 1 . . . . 29 ASN N . 18529 1 166 . 1 1 30 30 HIS H H 1 6.713 0.006 . 1 . . . . 30 HIS H . 18529 1 167 . 1 1 30 30 HIS C C 13 172.736 0.009 . 1 . . . . 30 HIS C . 18529 1 168 . 1 1 30 30 HIS CA C 13 54.251 0.080 . 1 . . . . 30 HIS CA . 18529 1 169 . 1 1 30 30 HIS CB C 13 32.392 0.009 . 1 . . . . 30 HIS CB . 18529 1 170 . 1 1 30 30 HIS N N 15 112.003 0.190 . 1 . . . . 30 HIS N . 18529 1 171 . 1 1 31 31 PHE H H 1 8.416 0.006 . 1 . . . . 31 PHE H . 18529 1 172 . 1 1 31 31 PHE C C 13 174.608 0.009 . 1 . . . . 31 PHE C . 18529 1 173 . 1 1 31 31 PHE CA C 13 54.799 0.068 . 1 . . . . 31 PHE CA . 18529 1 174 . 1 1 31 31 PHE CB C 13 39.242 0.003 . 1 . . . . 31 PHE CB . 18529 1 175 . 1 1 31 31 PHE N N 15 122.432 0.016 . 1 . . . . 31 PHE N . 18529 1 176 . 1 1 32 32 VAL H H 1 7.673 0.003 . 1 . . . . 32 VAL H . 18529 1 177 . 1 1 32 32 VAL C C 13 173.524 0.014 . 1 . . . . 32 VAL C . 18529 1 178 . 1 1 32 32 VAL CA C 13 59.570 0.031 . 1 . . . . 32 VAL CA . 18529 1 179 . 1 1 32 32 VAL CB C 13 31.680 0.015 . 1 . . . . 32 VAL CB . 18529 1 180 . 1 1 32 32 VAL N N 15 126.277 0.017 . 1 . . . . 32 VAL N . 18529 1 181 . 1 1 33 33 ASP H H 1 7.704 0.002 . 1 . . . . 33 ASP H . 18529 1 182 . 1 1 33 33 ASP HA H 1 4.003 0.006 . 1 . . . . 33 ASP HA . 18529 1 183 . 1 1 33 33 ASP HB2 H 1 2.464 0.000 . 2 . . . . 33 ASP HB2 . 18529 1 184 . 1 1 33 33 ASP HB3 H 1 2.460 0.000 . 2 . . . . 33 ASP HB3 . 18529 1 185 . 1 1 33 33 ASP C C 13 176.215 0.009 . 1 . . . . 33 ASP C . 18529 1 186 . 1 1 33 33 ASP CA C 13 54.207 0.146 . 1 . . . . 33 ASP CA . 18529 1 187 . 1 1 33 33 ASP CB C 13 40.918 0.104 . 1 . . . . 33 ASP CB . 18529 1 188 . 1 1 33 33 ASP N N 15 122.561 0.014 . 1 . . . . 33 ASP N . 18529 1 189 . 1 1 34 34 GLU H H 1 7.645 0.006 . 1 . . . . 34 GLU H . 18529 1 190 . 1 1 34 34 GLU HA H 1 4.404 0.002 . 1 . . . . 34 GLU HA . 18529 1 191 . 1 1 34 34 GLU HB2 H 1 1.856 0.000 . 2 . . . . 34 GLU HB2 . 18529 1 192 . 1 1 34 34 GLU HB3 H 1 1.968 0.000 . 2 . . . . 34 GLU HB3 . 18529 1 193 . 1 1 34 34 GLU C C 13 174.322 0.013 . 1 . . . . 34 GLU C . 18529 1 194 . 1 1 34 34 GLU CA C 13 55.156 0.048 . 1 . . . . 34 GLU CA . 18529 1 195 . 1 1 34 34 GLU CB C 13 29.859 0.006 . 1 . . . . 34 GLU CB . 18529 1 196 . 1 1 34 34 GLU N N 15 119.510 0.106 . 1 . . . . 34 GLU N . 18529 1 197 . 1 1 35 35 TYR H H 1 8.760 0.007 . 1 . . . . 35 TYR H . 18529 1 198 . 1 1 35 35 TYR C C 13 175.316 0.006 . 1 . . . . 35 TYR C . 18529 1 199 . 1 1 35 35 TYR CA C 13 58.380 0.036 . 1 . . . . 35 TYR CA . 18529 1 200 . 1 1 35 35 TYR CB C 13 39.242 0.014 . 1 . . . . 35 TYR CB . 18529 1 201 . 1 1 35 35 TYR N N 15 126.042 0.119 . 1 . . . . 35 TYR N . 18529 1 202 . 1 1 36 36 ASP H H 1 7.828 0.002 . 1 . . . . 36 ASP H . 18529 1 203 . 1 1 36 36 ASP C C 13 176.382 0.000 . 1 . . . . 36 ASP C . 18529 1 204 . 1 1 36 36 ASP CA C 13 52.194 0.017 . 1 . . . . 36 ASP CA . 18529 1 205 . 1 1 36 36 ASP CB C 13 41.002 0.000 . 1 . . . . 36 ASP CB . 18529 1 206 . 1 1 36 36 ASP N N 15 129.238 0.013 . 1 . . . . 36 ASP N . 18529 1 207 . 1 1 37 37 PRO C C 13 178.590 0.004 . 1 . . . . 37 PRO C . 18529 1 208 . 1 1 37 37 PRO CA C 13 63.534 0.024 . 1 . . . . 37 PRO CA . 18529 1 209 . 1 1 37 37 PRO CB C 13 32.374 0.001 . 1 . . . . 37 PRO CB . 18529 1 210 . 1 1 38 38 THR H H 1 8.962 0.001 . 1 . . . . 38 THR H . 18529 1 211 . 1 1 38 38 THR HA H 1 4.347 0.014 . 1 . . . . 38 THR HA . 18529 1 212 . 1 1 38 38 THR HB H 1 4.335 0.000 . 1 . . . . 38 THR HB . 18529 1 213 . 1 1 38 38 THR C C 13 174.712 0.074 . 1 . . . . 38 THR C . 18529 1 214 . 1 1 38 38 THR CA C 13 61.699 0.111 . 1 . . . . 38 THR CA . 18529 1 215 . 1 1 38 38 THR CB C 13 69.684 0.138 . 1 . . . . 38 THR CB . 18529 1 216 . 1 1 38 38 THR N N 15 110.423 0.012 . 1 . . . . 38 THR N . 18529 1 217 . 1 1 39 39 ILE H H 1 6.795 0.006 . 1 . . . . 39 ILE H . 18529 1 218 . 1 1 39 39 ILE C C 13 174.859 0.020 . 1 . . . . 39 ILE C . 18529 1 219 . 1 1 39 39 ILE CA C 13 61.647 0.048 . 1 . . . . 39 ILE CA . 18529 1 220 . 1 1 39 39 ILE CB C 13 37.291 0.010 . 1 . . . . 39 ILE CB . 18529 1 221 . 1 1 39 39 ILE N N 15 121.329 0.033 . 1 . . . . 39 ILE N . 18529 1 222 . 1 1 40 40 GLU H H 1 8.374 0.002 . 1 . . . . 40 GLU H . 18529 1 223 . 1 1 40 40 GLU HA H 1 5.029 0.006 . 1 . . . . 40 GLU HA . 18529 1 224 . 1 1 40 40 GLU HB2 H 1 2.014 0.000 . 2 . . . . 40 GLU HB2 . 18529 1 225 . 1 1 40 40 GLU HB3 H 1 2.015 0.000 . 2 . . . . 40 GLU HB3 . 18529 1 226 . 1 1 40 40 GLU C C 13 174.199 0.015 . 1 . . . . 40 GLU C . 18529 1 227 . 1 1 40 40 GLU CA C 13 54.151 0.054 . 1 . . . . 40 GLU CA . 18529 1 228 . 1 1 40 40 GLU CB C 13 31.815 0.073 . 1 . . . . 40 GLU CB . 18529 1 229 . 1 1 40 40 GLU N N 15 132.466 0.013 . 1 . . . . 40 GLU N . 18529 1 230 . 1 1 41 41 ASP H H 1 8.104 0.006 . 1 . . . . 41 ASP H . 18529 1 231 . 1 1 41 41 ASP C C 13 173.302 0.041 . 1 . . . . 41 ASP C . 18529 1 232 . 1 1 41 41 ASP CA C 13 52.120 0.042 . 1 . . . . 41 ASP CA . 18529 1 233 . 1 1 41 41 ASP CB C 13 43.078 0.008 . 1 . . . . 41 ASP CB . 18529 1 234 . 1 1 41 41 ASP N N 15 124.873 0.076 . 1 . . . . 41 ASP N . 18529 1 235 . 1 1 42 42 SER H H 1 8.367 0.002 . 1 . . . . 42 SER H . 18529 1 236 . 1 1 42 42 SER HA H 1 5.687 0.003 . 1 . . . . 42 SER HA . 18529 1 237 . 1 1 42 42 SER HB2 H 1 3.688 0.000 . 2 . . . . 42 SER HB2 . 18529 1 238 . 1 1 42 42 SER HB3 H 1 3.477 0.000 . 2 . . . . 42 SER HB3 . 18529 1 239 . 1 1 42 42 SER C C 13 173.426 0.004 . 1 . . . . 42 SER C . 18529 1 240 . 1 1 42 42 SER CA C 13 55.166 0.220 . 1 . . . . 42 SER CA . 18529 1 241 . 1 1 42 42 SER CB C 13 65.340 0.059 . 1 . . . . 42 SER CB . 18529 1 242 . 1 1 42 42 SER N N 15 114.367 0.008 . 1 . . . . 42 SER N . 18529 1 243 . 1 1 43 43 TYR H H 1 9.056 0.001 . 1 . . . . 43 TYR H . 18529 1 244 . 1 1 43 43 TYR HA H 1 4.632 0.000 . 1 . . . . 43 TYR HA . 18529 1 245 . 1 1 43 43 TYR HB2 H 1 2.875 0.000 . 2 . . . . 43 TYR HB2 . 18529 1 246 . 1 1 43 43 TYR HB3 H 1 2.867 0.000 . 2 . . . . 43 TYR HB3 . 18529 1 247 . 1 1 43 43 TYR C C 13 174.279 0.004 . 1 . . . . 43 TYR C . 18529 1 248 . 1 1 43 43 TYR CA C 13 56.462 0.023 . 1 . . . . 43 TYR CA . 18529 1 249 . 1 1 43 43 TYR CB C 13 42.447 0.034 . 1 . . . . 43 TYR CB . 18529 1 250 . 1 1 43 43 TYR N N 15 121.731 0.005 . 1 . . . . 43 TYR N . 18529 1 251 . 1 1 44 44 ARG H H 1 8.339 0.006 . 1 . . . . 44 ARG H . 18529 1 252 . 1 1 44 44 ARG HA H 1 5.865 0.000 . 1 . . . . 44 ARG HA . 18529 1 253 . 1 1 44 44 ARG HB2 H 1 1.752 0.000 . 2 . . . . 44 ARG HB2 . 18529 1 254 . 1 1 44 44 ARG HB3 H 1 1.750 0.000 . 2 . . . . 44 ARG HB3 . 18529 1 255 . 1 1 44 44 ARG C C 13 176.386 0.012 . 1 . . . . 44 ARG C . 18529 1 256 . 1 1 44 44 ARG CA C 13 53.834 0.112 . 1 . . . . 44 ARG CA . 18529 1 257 . 1 1 44 44 ARG CB C 13 33.061 0.013 . 1 . . . . 44 ARG CB . 18529 1 258 . 1 1 44 44 ARG N N 15 120.473 0.051 . 1 . . . . 44 ARG N . 18529 1 259 . 1 1 45 45 LYS H H 1 8.617 0.004 . 1 . . . . 45 LYS H . 18529 1 260 . 1 1 45 45 LYS C C 13 173.774 0.014 . 1 . . . . 45 LYS C . 18529 1 261 . 1 1 45 45 LYS CA C 13 55.124 0.031 . 1 . . . . 45 LYS CA . 18529 1 262 . 1 1 45 45 LYS CB C 13 36.962 0.012 . 1 . . . . 45 LYS CB . 18529 1 263 . 1 1 45 45 LYS N N 15 122.196 0.024 . 1 . . . . 45 LYS N . 18529 1 264 . 1 1 46 46 GLN H H 1 8.785 0.002 . 1 . . . . 46 GLN H . 18529 1 265 . 1 1 46 46 GLN HA H 1 5.254 0.000 . 1 . . . . 46 GLN HA . 18529 1 266 . 1 1 46 46 GLN HB2 H 1 1.938 0.000 . 2 . . . . 46 GLN HB2 . 18529 1 267 . 1 1 46 46 GLN HB3 H 1 1.959 0.000 . 2 . . . . 46 GLN HB3 . 18529 1 268 . 1 1 46 46 GLN C C 13 175.256 0.013 . 1 . . . . 46 GLN C . 18529 1 269 . 1 1 46 46 GLN CA C 13 55.101 0.045 . 1 . . . . 46 GLN CA . 18529 1 270 . 1 1 46 46 GLN CB C 13 28.942 0.013 . 1 . . . . 46 GLN CB . 18529 1 271 . 1 1 46 46 GLN N N 15 129.089 0.004 . 1 . . . . 46 GLN N . 18529 1 272 . 1 1 47 47 VAL H H 1 9.043 0.006 . 1 . . . . 47 VAL H . 18529 1 273 . 1 1 47 47 VAL C C 13 173.187 0.006 . 1 . . . . 47 VAL C . 18529 1 274 . 1 1 47 47 VAL CA C 13 59.086 0.019 . 1 . . . . 47 VAL CA . 18529 1 275 . 1 1 47 47 VAL CB C 13 35.214 0.009 . 1 . . . . 47 VAL CB . 18529 1 276 . 1 1 47 47 VAL N N 15 121.455 0.098 . 1 . . . . 47 VAL N . 18529 1 277 . 1 1 48 48 VAL H H 1 8.080 0.002 . 1 . . . . 48 VAL H . 18529 1 278 . 1 1 48 48 VAL C C 13 175.461 0.006 . 1 . . . . 48 VAL C . 18529 1 279 . 1 1 48 48 VAL CA C 13 61.315 0.021 . 1 . . . . 48 VAL CA . 18529 1 280 . 1 1 48 48 VAL CB C 13 31.368 0.000 . 1 . . . . 48 VAL CB . 18529 1 281 . 1 1 48 48 VAL N N 15 121.891 0.012 . 1 . . . . 48 VAL N . 18529 1 282 . 1 1 49 49 ILE H H 1 8.169 0.002 . 1 . . . . 49 ILE H . 18529 1 283 . 1 1 49 49 ILE C C 13 176.368 0.005 . 1 . . . . 49 ILE C . 18529 1 284 . 1 1 49 49 ILE CA C 13 59.804 0.049 . 1 . . . . 49 ILE CA . 18529 1 285 . 1 1 49 49 ILE CB C 13 39.006 0.011 . 1 . . . . 49 ILE CB . 18529 1 286 . 1 1 49 49 ILE N N 15 126.116 0.005 . 1 . . . . 49 ILE N . 18529 1 287 . 1 1 50 50 ASP H H 1 9.438 0.002 . 1 . . . . 50 ASP H . 18529 1 288 . 1 1 50 50 ASP HA H 1 4.265 0.000 . 1 . . . . 50 ASP HA . 18529 1 289 . 1 1 50 50 ASP HB2 H 1 2.763 0.000 . 2 . . . . 50 ASP HB2 . 18529 1 290 . 1 1 50 50 ASP HB3 H 1 2.787 0.000 . 2 . . . . 50 ASP HB3 . 18529 1 291 . 1 1 50 50 ASP C C 13 176.189 0.026 . 1 . . . . 50 ASP C . 18529 1 292 . 1 1 50 50 ASP CA C 13 54.885 0.049 . 1 . . . . 50 ASP CA . 18529 1 293 . 1 1 50 50 ASP CB C 13 38.738 0.074 . 1 . . . . 50 ASP CB . 18529 1 294 . 1 1 50 50 ASP N N 15 130.685 0.020 . 1 . . . . 50 ASP N . 18529 1 295 . 1 1 51 51 GLY H H 1 8.235 0.013 . 1 . . . . 51 GLY H . 18529 1 296 . 1 1 51 51 GLY C C 13 173.259 0.008 . 1 . . . . 51 GLY C . 18529 1 297 . 1 1 51 51 GLY CA C 13 44.820 0.064 . 1 . . . . 51 GLY CA . 18529 1 298 . 1 1 51 51 GLY N N 15 103.364 0.074 . 1 . . . . 51 GLY N . 18529 1 299 . 1 1 52 52 GLU H H 1 7.644 0.006 . 1 . . . . 52 GLU H . 18529 1 300 . 1 1 52 52 GLU HA H 1 4.693 0.000 . 1 . . . . 52 GLU HA . 18529 1 301 . 1 1 52 52 GLU HB2 H 1 1.842 0.000 . 2 . . . . 52 GLU HB2 . 18529 1 302 . 1 1 52 52 GLU HB3 H 1 2.051 0.000 . 2 . . . . 52 GLU HB3 . 18529 1 303 . 1 1 52 52 GLU C C 13 175.625 0.009 . 1 . . . . 52 GLU C . 18529 1 304 . 1 1 52 52 GLU CA C 13 54.357 0.058 . 1 . . . . 52 GLU CA . 18529 1 305 . 1 1 52 52 GLU CB C 13 31.059 0.010 . 1 . . . . 52 GLU CB . 18529 1 306 . 1 1 52 52 GLU N N 15 122.556 0.095 . 1 . . . . 52 GLU N . 18529 1 307 . 1 1 53 53 THR H H 1 8.887 0.007 . 1 . . . . 53 THR H . 18529 1 308 . 1 1 53 53 THR HA H 1 4.075 0.012 . 1 . . . . 53 THR HA . 18529 1 309 . 1 1 53 53 THR HB H 1 4.049 0.033 . 1 . . . . 53 THR HB . 18529 1 310 . 1 1 53 53 THR C C 13 173.588 0.013 . 1 . . . . 53 THR C . 18529 1 311 . 1 1 53 53 THR CA C 13 63.143 0.190 . 1 . . . . 53 THR CA . 18529 1 312 . 1 1 53 53 THR CB C 13 67.983 0.074 . 1 . . . . 53 THR CB . 18529 1 313 . 1 1 53 53 THR N N 15 125.766 0.015 . 1 . . . . 53 THR N . 18529 1 314 . 1 1 54 54 CYS H H 1 9.348 0.004 . 1 . . . . 54 CYS H . 18529 1 315 . 1 1 54 54 CYS HA H 1 5.113 0.000 . 1 . . . . 54 CYS HA . 18529 1 316 . 1 1 54 54 CYS HB2 H 1 2.789 0.000 . 2 . . . . 54 CYS HB2 . 18529 1 317 . 1 1 54 54 CYS HB3 H 1 3.002 0.000 . 2 . . . . 54 CYS HB3 . 18529 1 318 . 1 1 54 54 CYS C C 13 171.103 0.010 . 1 . . . . 54 CYS C . 18529 1 319 . 1 1 54 54 CYS CA C 13 55.957 0.036 . 1 . . . . 54 CYS CA . 18529 1 320 . 1 1 54 54 CYS CB C 13 30.893 0.038 . 1 . . . . 54 CYS CB . 18529 1 321 . 1 1 54 54 CYS N N 15 124.300 0.024 . 1 . . . . 54 CYS N . 18529 1 322 . 1 1 55 55 LEU H H 1 8.761 0.003 . 1 . . . . 55 LEU H . 18529 1 323 . 1 1 55 55 LEU HA H 1 4.948 0.000 . 1 . . . . 55 LEU HA . 18529 1 324 . 1 1 55 55 LEU HB2 H 1 1.468 0.000 . 2 . . . . 55 LEU HB2 . 18529 1 325 . 1 1 55 55 LEU HB3 H 1 1.614 0.000 . 2 . . . . 55 LEU HB3 . 18529 1 326 . 1 1 55 55 LEU C C 13 174.993 0.014 . 1 . . . . 55 LEU C . 18529 1 327 . 1 1 55 55 LEU CA C 13 53.025 0.033 . 1 . . . . 55 LEU CA . 18529 1 328 . 1 1 55 55 LEU CB C 13 43.223 0.020 . 1 . . . . 55 LEU CB . 18529 1 329 . 1 1 55 55 LEU N N 15 122.799 0.102 . 1 . . . . 55 LEU N . 18529 1 330 . 1 1 56 56 LEU H H 1 8.999 0.005 . 1 . . . . 56 LEU H . 18529 1 331 . 1 1 56 56 LEU C C 13 174.329 0.020 . 1 . . . . 56 LEU C . 18529 1 332 . 1 1 56 56 LEU CA C 13 53.144 0.074 . 1 . . . . 56 LEU CA . 18529 1 333 . 1 1 56 56 LEU CB C 13 41.079 0.016 . 1 . . . . 56 LEU CB . 18529 1 334 . 1 1 56 56 LEU N N 15 123.798 0.032 . 1 . . . . 56 LEU N . 18529 1 335 . 1 1 57 57 ASP H H 1 8.703 0.002 . 1 . . . . 57 ASP H . 18529 1 336 . 1 1 57 57 ASP HA H 1 5.155 0.000 . 1 . . . . 57 ASP HA . 18529 1 337 . 1 1 57 57 ASP HB2 H 1 2.262 0.000 . 2 . . . . 57 ASP HB2 . 18529 1 338 . 1 1 57 57 ASP HB3 H 1 2.904 0.000 . 2 . . . . 57 ASP HB3 . 18529 1 339 . 1 1 57 57 ASP C C 13 174.951 0.021 . 1 . . . . 57 ASP C . 18529 1 340 . 1 1 57 57 ASP CA C 13 52.758 0.106 . 1 . . . . 57 ASP CA . 18529 1 341 . 1 1 57 57 ASP CB C 13 41.766 0.068 . 1 . . . . 57 ASP CB . 18529 1 342 . 1 1 57 57 ASP N N 15 126.013 0.007 . 1 . . . . 57 ASP N . 18529 1 343 . 1 1 58 58 ILE H H 1 9.169 0.006 . 1 . . . . 58 ILE H . 18529 1 344 . 1 1 58 58 ILE C C 13 175.054 0.040 . 1 . . . . 58 ILE C . 18529 1 345 . 1 1 58 58 ILE CA C 13 59.726 0.046 . 1 . . . . 58 ILE CA . 18529 1 346 . 1 1 58 58 ILE CB C 13 40.769 0.119 . 1 . . . . 58 ILE CB . 18529 1 347 . 1 1 58 58 ILE N N 15 124.152 0.087 . 1 . . . . 58 ILE N . 18529 1 348 . 1 1 59 59 LEU H H 1 8.719 0.002 . 1 . . . . 59 LEU H . 18529 1 349 . 1 1 59 59 LEU C C 13 173.705 0.017 . 1 . . . . 59 LEU C . 18529 1 350 . 1 1 59 59 LEU CA C 13 53.629 0.028 . 1 . . . . 59 LEU CA . 18529 1 351 . 1 1 59 59 LEU CB C 13 41.695 0.059 . 1 . . . . 59 LEU CB . 18529 1 352 . 1 1 59 59 LEU N N 15 127.880 0.008 . 1 . . . . 59 LEU N . 18529 1 353 . 1 1 60 60 ASP H H 1 8.425 0.002 . 1 . . . . 60 ASP H . 18529 1 354 . 1 1 60 60 ASP C C 13 175.503 0.003 . 1 . . . . 60 ASP C . 18529 1 355 . 1 1 60 60 ASP CA C 13 52.773 0.058 . 1 . . . . 60 ASP CA . 18529 1 356 . 1 1 60 60 ASP CB C 13 40.863 0.181 . 1 . . . . 60 ASP CB . 18529 1 357 . 1 1 60 60 ASP N N 15 129.499 0.011 . 1 . . . . 60 ASP N . 18529 1 358 . 1 1 61 61 THR H H 1 6.734 0.002 . 1 . . . . 61 THR H . 18529 1 359 . 1 1 61 61 THR HA H 1 4.665 0.000 . 1 . . . . 61 THR HA . 18529 1 360 . 1 1 61 61 THR HB H 1 4.287 0.000 . 1 . . . . 61 THR HB . 18529 1 361 . 1 1 61 61 THR C C 13 173.906 0.012 . 1 . . . . 61 THR C . 18529 1 362 . 1 1 61 61 THR CA C 13 61.194 0.140 . 1 . . . . 61 THR CA . 18529 1 363 . 1 1 61 61 THR CB C 13 71.320 0.106 . 1 . . . . 61 THR CB . 18529 1 364 . 1 1 61 61 THR N N 15 110.541 0.009 . 1 . . . . 61 THR N . 18529 1 365 . 1 1 62 62 ALA H H 1 9.093 0.002 . 1 . . . . 62 ALA H . 18529 1 366 . 1 1 62 62 ALA HA H 1 4.832 0.000 . 1 . . . . 62 ALA HA . 18529 1 367 . 1 1 62 62 ALA HB1 H 1 1.371 0.000 . 1 . . . . 62 ALA HB1 . 18529 1 368 . 1 1 62 62 ALA HB2 H 1 1.371 0.000 . 1 . . . . 62 ALA HB2 . 18529 1 369 . 1 1 62 62 ALA HB3 H 1 1.371 0.000 . 1 . . . . 62 ALA HB3 . 18529 1 370 . 1 1 62 62 ALA C C 13 178.106 0.011 . 1 . . . . 62 ALA C . 18529 1 371 . 1 1 62 62 ALA CA C 13 51.268 0.057 . 1 . . . . 62 ALA CA . 18529 1 372 . 1 1 62 62 ALA CB C 13 20.010 0.007 . 1 . . . . 62 ALA CB . 18529 1 373 . 1 1 62 62 ALA N N 15 121.729 0.007 . 1 . . . . 62 ALA N . 18529 1 374 . 1 1 63 63 GLY H H 1 8.227 0.012 . 1 . . . . 63 GLY H . 18529 1 375 . 1 1 63 63 GLY C C 13 175.024 0.019 . 1 . . . . 63 GLY C . 18529 1 376 . 1 1 63 63 GLY CA C 13 45.747 0.065 . 1 . . . . 63 GLY CA . 18529 1 377 . 1 1 63 63 GLY N N 15 108.344 0.040 . 1 . . . . 63 GLY N . 18529 1 378 . 1 1 64 64 GLN H H 1 8.548 0.005 . 1 . . . . 64 GLN H . 18529 1 379 . 1 1 64 64 GLN HA H 1 4.409 0.000 . 1 . . . . 64 GLN HA . 18529 1 380 . 1 1 64 64 GLN HB2 H 1 2.094 0.000 . 2 . . . . 64 GLN HB2 . 18529 1 381 . 1 1 64 64 GLN HB3 H 1 2.296 0.000 . 2 . . . . 64 GLN HB3 . 18529 1 382 . 1 1 64 64 GLN C C 13 176.604 0.186 . 1 . . . . 64 GLN C . 18529 1 383 . 1 1 64 64 GLN CA C 13 55.761 0.033 . 1 . . . . 64 GLN CA . 18529 1 384 . 1 1 64 64 GLN CB C 13 28.509 0.024 . 1 . . . . 64 GLN CB . 18529 1 385 . 1 1 64 64 GLN N N 15 119.526 0.082 . 1 . . . . 64 GLN N . 18529 1 386 . 1 1 65 65 GLU H H 1 8.688 0.013 . 1 . . . . 65 GLU H . 18529 1 387 . 1 1 65 65 GLU HA H 1 4.236 0.000 . 1 . . . . 65 GLU HA . 18529 1 388 . 1 1 65 65 GLU HB2 H 1 2.006 0.000 . 2 . . . . 65 GLU HB2 . 18529 1 389 . 1 1 65 65 GLU HB3 H 1 2.129 0.000 . 2 . . . . 65 GLU HB3 . 18529 1 390 . 1 1 65 65 GLU C C 13 176.897 0.074 . 1 . . . . 65 GLU C . 18529 1 391 . 1 1 65 65 GLU CA C 13 57.211 0.020 . 1 . . . . 65 GLU CA . 18529 1 392 . 1 1 65 65 GLU CB C 13 28.855 0.039 . 1 . . . . 65 GLU CB . 18529 1 393 . 1 1 65 65 GLU N N 15 120.944 0.053 . 1 . . . . 65 GLU N . 18529 1 394 . 1 1 66 66 GLU H H 1 8.251 0.013 . 1 . . . . 66 GLU H . 18529 1 395 . 1 1 66 66 GLU HA H 1 4.249 0.000 . 1 . . . . 66 GLU HA . 18529 1 396 . 1 1 66 66 GLU HB2 H 1 1.937 0.000 . 2 . . . . 66 GLU HB2 . 18529 1 397 . 1 1 66 66 GLU HB3 H 1 1.954 0.000 . 2 . . . . 66 GLU HB3 . 18529 1 398 . 1 1 66 66 GLU C C 13 175.939 0.019 . 1 . . . . 66 GLU C . 18529 1 399 . 1 1 66 66 GLU CA C 13 56.171 0.074 . 1 . . . . 66 GLU CA . 18529 1 400 . 1 1 66 66 GLU CB C 13 29.611 0.115 . 1 . . . . 66 GLU CB . 18529 1 401 . 1 1 66 66 GLU N N 15 120.381 0.082 . 1 . . . . 66 GLU N . 18529 1 402 . 1 1 67 67 TYR H H 1 8.252 0.003 . 1 . . . . 67 TYR H . 18529 1 403 . 1 1 67 67 TYR HA H 1 4.562 0.000 . 1 . . . . 67 TYR HA . 18529 1 404 . 1 1 67 67 TYR HB2 H 1 3.822 0.000 . 2 . . . . 67 TYR HB2 . 18529 1 405 . 1 1 67 67 TYR HB3 H 1 3.962 0.000 . 2 . . . . 67 TYR HB3 . 18529 1 406 . 1 1 67 67 TYR C C 13 175.652 0.013 . 1 . . . . 67 TYR C . 18529 1 407 . 1 1 67 67 TYR CA C 13 57.842 0.033 . 1 . . . . 67 TYR CA . 18529 1 408 . 1 1 67 67 TYR CB C 13 37.650 0.018 . 1 . . . . 67 TYR CB . 18529 1 409 . 1 1 67 67 TYR N N 15 121.575 0.113 . 1 . . . . 67 TYR N . 18529 1 410 . 1 1 68 68 SER H H 1 7.838 0.003 . 1 . . . . 68 SER H . 18529 1 411 . 1 1 68 68 SER C C 13 174.247 0.000 . 1 . . . . 68 SER C . 18529 1 412 . 1 1 68 68 SER CA C 13 56.453 0.013 . 1 . . . . 68 SER CA . 18529 1 413 . 1 1 68 68 SER CB C 13 63.404 0.000 . 1 . . . . 68 SER CB . 18529 1 414 . 1 1 68 68 SER N N 15 120.296 0.112 . 1 . . . . 68 SER N . 18529 1 415 . 1 1 69 69 ALA H H 1 8.213 0.005 . 1 . . . . 69 ALA H . 18529 1 416 . 1 1 69 69 ALA HA H 1 4.166 0.000 . 1 . . . . 69 ALA HA . 18529 1 417 . 1 1 69 69 ALA HB1 H 1 1.512 0.000 . 1 . . . . 69 ALA HB1 . 18529 1 418 . 1 1 69 69 ALA HB2 H 1 1.512 0.000 . 1 . . . . 69 ALA HB2 . 18529 1 419 . 1 1 69 69 ALA HB3 H 1 1.512 0.000 . 1 . . . . 69 ALA HB3 . 18529 1 420 . 1 1 69 69 ALA C C 13 180.171 0.042 . 1 . . . . 69 ALA C . 18529 1 421 . 1 1 69 69 ALA CA C 13 54.876 0.006 . 1 . . . . 69 ALA CA . 18529 1 422 . 1 1 69 69 ALA CB C 13 17.455 0.031 . 1 . . . . 69 ALA CB . 18529 1 423 . 1 1 69 69 ALA N N 15 121.869 0.011 . 1 . . . . 69 ALA N . 18529 1 424 . 1 1 70 70 MET H H 1 8.213 0.004 . 1 . . . . 70 MET H . 18529 1 425 . 1 1 70 70 MET C C 13 177.605 0.015 . 1 . . . . 70 MET C . 18529 1 426 . 1 1 70 70 MET CA C 13 57.374 0.041 . 1 . . . . 70 MET CA . 18529 1 427 . 1 1 70 70 MET CB C 13 31.774 0.004 . 1 . . . . 70 MET CB . 18529 1 428 . 1 1 70 70 MET N N 15 118.171 0.083 . 1 . . . . 70 MET N . 18529 1 429 . 1 1 71 71 ARG H H 1 7.824 0.000 . 1 . . . . 71 ARG H . 18529 1 430 . 1 1 71 71 ARG HA H 1 3.812 0.000 . 1 . . . . 71 ARG HA . 18529 1 431 . 1 1 71 71 ARG HB2 H 1 1.834 0.000 . 2 . . . . 71 ARG HB2 . 18529 1 432 . 1 1 71 71 ARG HB3 H 1 1.828 0.000 . 2 . . . . 71 ARG HB3 . 18529 1 433 . 1 1 71 71 ARG C C 13 178.005 0.015 . 1 . . . . 71 ARG C . 18529 1 434 . 1 1 71 71 ARG CA C 13 58.595 0.024 . 1 . . . . 71 ARG CA . 18529 1 435 . 1 1 71 71 ARG CB C 13 28.762 0.018 . 1 . . . . 71 ARG CB . 18529 1 436 . 1 1 71 71 ARG N N 15 121.277 0.027 . 1 . . . . 71 ARG N . 18529 1 437 . 1 1 72 72 ASP H H 1 8.075 0.002 . 1 . . . . 72 ASP H . 18529 1 438 . 1 1 72 72 ASP HA H 1 4.840 0.000 . 1 . . . . 72 ASP HA . 18529 1 439 . 1 1 72 72 ASP HB2 H 1 2.718 0.000 . 2 . . . . 72 ASP HB2 . 18529 1 440 . 1 1 72 72 ASP HB3 H 1 2.801 0.000 . 2 . . . . 72 ASP HB3 . 18529 1 441 . 1 1 72 72 ASP C C 13 178.057 0.053 . 1 . . . . 72 ASP C . 18529 1 442 . 1 1 72 72 ASP CA C 13 57.199 0.017 . 1 . . . . 72 ASP CA . 18529 1 443 . 1 1 72 72 ASP CB C 13 40.435 0.003 . 1 . . . . 72 ASP CB . 18529 1 444 . 1 1 72 72 ASP N N 15 118.843 0.049 . 1 . . . . 72 ASP N . 18529 1 445 . 1 1 73 73 GLN H H 1 7.797 0.006 . 1 . . . . 73 GLN H . 18529 1 446 . 1 1 73 73 GLN HA H 1 4.091 0.000 . 1 . . . . 73 GLN HA . 18529 1 447 . 1 1 73 73 GLN HB2 H 1 2.206 0.000 . 2 . . . . 73 GLN HB2 . 18529 1 448 . 1 1 73 73 GLN HB3 H 1 2.215 0.000 . 2 . . . . 73 GLN HB3 . 18529 1 449 . 1 1 73 73 GLN C C 13 179.502 0.013 . 1 . . . . 73 GLN C . 18529 1 450 . 1 1 73 73 GLN CA C 13 58.675 0.041 . 1 . . . . 73 GLN CA . 18529 1 451 . 1 1 73 73 GLN CB C 13 27.460 0.043 . 1 . . . . 73 GLN CB . 18529 1 452 . 1 1 73 73 GLN N N 15 117.872 0.068 . 1 . . . . 73 GLN N . 18529 1 453 . 1 1 74 74 TYR H H 1 8.222 0.004 . 1 . . . . 74 TYR H . 18529 1 454 . 1 1 74 74 TYR C C 13 178.530 0.011 . 1 . . . . 74 TYR C . 18529 1 455 . 1 1 74 74 TYR CA C 13 60.648 0.059 . 1 . . . . 74 TYR CA . 18529 1 456 . 1 1 74 74 TYR CB C 13 37.226 0.017 . 1 . . . . 74 TYR CB . 18529 1 457 . 1 1 74 74 TYR N N 15 120.296 0.048 . 1 . . . . 74 TYR N . 18529 1 458 . 1 1 75 75 MET H H 1 8.498 0.002 . 1 . . . . 75 MET H . 18529 1 459 . 1 1 75 75 MET C C 13 177.088 0.015 . 1 . . . . 75 MET C . 18529 1 460 . 1 1 75 75 MET CA C 13 57.935 0.018 . 1 . . . . 75 MET CA . 18529 1 461 . 1 1 75 75 MET CB C 13 30.786 0.010 . 1 . . . . 75 MET CB . 18529 1 462 . 1 1 75 75 MET N N 15 119.057 0.008 . 1 . . . . 75 MET N . 18529 1 463 . 1 1 76 76 ARG H H 1 7.912 0.002 . 1 . . . . 76 ARG H . 18529 1 464 . 1 1 76 76 ARG HB2 H 1 1.953 0.000 . 2 . . . . 76 ARG HB2 . 18529 1 465 . 1 1 76 76 ARG HB3 H 1 1.964 0.006 . 2 . . . . 76 ARG HB3 . 18529 1 466 . 1 1 76 76 ARG C C 13 179.071 0.004 . 1 . . . . 76 ARG C . 18529 1 467 . 1 1 76 76 ARG CA C 13 59.071 0.045 . 1 . . . . 76 ARG CA . 18529 1 468 . 1 1 76 76 ARG CB C 13 29.791 0.142 . 1 . . . . 76 ARG CB . 18529 1 469 . 1 1 76 76 ARG N N 15 115.755 0.014 . 1 . . . . 76 ARG N . 18529 1 470 . 1 1 77 77 THR H H 1 7.862 0.002 . 1 . . . . 77 THR H . 18529 1 471 . 1 1 77 77 THR HA H 1 4.293 0.000 . 1 . . . . 77 THR HA . 18529 1 472 . 1 1 77 77 THR HB H 1 4.401 0.000 . 1 . . . . 77 THR HB . 18529 1 473 . 1 1 77 77 THR C C 13 175.562 0.017 . 1 . . . . 77 THR C . 18529 1 474 . 1 1 77 77 THR CA C 13 61.944 0.040 . 1 . . . . 77 THR CA . 18529 1 475 . 1 1 77 77 THR CB C 13 69.593 0.026 . 1 . . . . 77 THR CB . 18529 1 476 . 1 1 77 77 THR N N 15 108.213 0.063 . 1 . . . . 77 THR N . 18529 1 477 . 1 1 78 78 GLY H H 1 7.922 0.007 . 1 . . . . 78 GLY H . 18529 1 478 . 1 1 78 78 GLY HA2 H 1 3.409 0.006 . 2 . . . . 78 GLY HA2 . 18529 1 479 . 1 1 78 78 GLY HA3 H 1 3.566 0.011 . 2 . . . . 78 GLY HA3 . 18529 1 480 . 1 1 78 78 GLY C C 13 172.821 0.012 . 1 . . . . 78 GLY C . 18529 1 481 . 1 1 78 78 GLY CA C 13 45.785 0.066 . 1 . . . . 78 GLY CA . 18529 1 482 . 1 1 78 78 GLY N N 15 111.556 0.076 . 1 . . . . 78 GLY N . 18529 1 483 . 1 1 79 79 GLU H H 1 8.977 0.007 . 1 . . . . 79 GLU H . 18529 1 484 . 1 1 79 79 GLU HA H 1 4.509 0.007 . 1 . . . . 79 GLU HA . 18529 1 485 . 1 1 79 79 GLU HB2 H 1 2.225 0.000 . 2 . . . . 79 GLU HB2 . 18529 1 486 . 1 1 79 79 GLU HB3 H 1 2.346 0.000 . 2 . . . . 79 GLU HB3 . 18529 1 487 . 1 1 79 79 GLU C C 13 176.472 0.033 . 1 . . . . 79 GLU C . 18529 1 488 . 1 1 79 79 GLU CA C 13 56.358 0.059 . 1 . . . . 79 GLU CA . 18529 1 489 . 1 1 79 79 GLU CB C 13 31.454 0.016 . 1 . . . . 79 GLU CB . 18529 1 490 . 1 1 79 79 GLU N N 15 122.703 0.049 . 1 . . . . 79 GLU N . 18529 1 491 . 1 1 80 80 GLY H H 1 7.114 0.006 . 1 . . . . 80 GLY H . 18529 1 492 . 1 1 80 80 GLY HA2 H 1 3.222 0.000 . 2 . . . . 80 GLY HA2 . 18529 1 493 . 1 1 80 80 GLY HA3 H 1 3.205 0.007 . 2 . . . . 80 GLY HA3 . 18529 1 494 . 1 1 80 80 GLY C C 13 170.638 0.011 . 1 . . . . 80 GLY C . 18529 1 495 . 1 1 80 80 GLY CA C 13 45.073 0.033 . 1 . . . . 80 GLY CA . 18529 1 496 . 1 1 80 80 GLY N N 15 101.171 0.035 . 1 . . . . 80 GLY N . 18529 1 497 . 1 1 81 81 PHE H H 1 8.182 0.009 . 1 . . . . 81 PHE H . 18529 1 498 . 1 1 81 81 PHE HA H 1 5.456 0.006 . 1 . . . . 81 PHE HA . 18529 1 499 . 1 1 81 81 PHE HB2 H 1 2.816 0.000 . 2 . . . . 81 PHE HB2 . 18529 1 500 . 1 1 81 81 PHE HB3 H 1 2.800 0.000 . 2 . . . . 81 PHE HB3 . 18529 1 501 . 1 1 81 81 PHE C C 13 173.647 0.024 . 1 . . . . 81 PHE C . 18529 1 502 . 1 1 81 81 PHE CA C 13 56.336 0.120 . 1 . . . . 81 PHE CA . 18529 1 503 . 1 1 81 81 PHE CB C 13 42.119 0.064 . 1 . . . . 81 PHE CB . 18529 1 504 . 1 1 81 81 PHE N N 15 121.853 0.108 . 1 . . . . 81 PHE N . 18529 1 505 . 1 1 82 82 LEU H H 1 9.165 0.002 . 1 . . . . 82 LEU H . 18529 1 506 . 1 1 82 82 LEU HB2 H 1 1.217 0.000 . 2 . . . . 82 LEU HB2 . 18529 1 507 . 1 1 82 82 LEU HB3 H 1 1.642 0.000 . 2 . . . . 82 LEU HB3 . 18529 1 508 . 1 1 82 82 LEU C C 13 174.718 0.029 . 1 . . . . 82 LEU C . 18529 1 509 . 1 1 82 82 LEU CA C 13 53.480 0.114 . 1 . . . . 82 LEU CA . 18529 1 510 . 1 1 82 82 LEU CG C 13 25.939 0.000 . 1 . . . . 82 LEU CG . 18529 1 511 . 1 1 82 82 LEU N N 15 126.554 0.040 . 1 . . . . 82 LEU N . 18529 1 512 . 1 1 83 83 CYS H H 1 8.682 0.003 . 1 . . . . 83 CYS H . 18529 1 513 . 1 1 83 83 CYS HA H 1 3.002 0.000 . 1 . . . . 83 CYS HA . 18529 1 514 . 1 1 83 83 CYS HB2 H 1 2.704 0.000 . 2 . . . . 83 CYS HB2 . 18529 1 515 . 1 1 83 83 CYS HB3 H 1 2.690 0.000 . 2 . . . . 83 CYS HB3 . 18529 1 516 . 1 1 83 83 CYS C C 13 172.794 0.025 . 1 . . . . 83 CYS C . 18529 1 517 . 1 1 83 83 CYS CA C 13 57.184 0.030 . 1 . . . . 83 CYS CA . 18529 1 518 . 1 1 83 83 CYS CB C 13 27.070 0.015 . 1 . . . . 83 CYS CB . 18529 1 519 . 1 1 83 83 CYS N N 15 124.626 0.029 . 1 . . . . 83 CYS N . 18529 1 520 . 1 1 84 84 VAL H H 1 8.940 0.007 . 1 . . . . 84 VAL H . 18529 1 521 . 1 1 84 84 VAL HA H 1 5.073 0.000 . 1 . . . . 84 VAL HA . 18529 1 522 . 1 1 84 84 VAL HB H 1 1.837 0.000 . 1 . . . . 84 VAL HB . 18529 1 523 . 1 1 84 84 VAL C C 13 175.019 0.021 . 1 . . . . 84 VAL C . 18529 1 524 . 1 1 84 84 VAL CA C 13 60.912 0.033 . 1 . . . . 84 VAL CA . 18529 1 525 . 1 1 84 84 VAL CB C 13 32.447 0.023 . 1 . . . . 84 VAL CB . 18529 1 526 . 1 1 84 84 VAL N N 15 126.474 0.026 . 1 . . . . 84 VAL N . 18529 1 527 . 1 1 85 85 PHE H H 1 9.258 0.005 . 1 . . . . 85 PHE H . 18529 1 528 . 1 1 85 85 PHE HA H 1 5.031 0.000 . 1 . . . . 85 PHE HA . 18529 1 529 . 1 1 85 85 PHE HB2 H 1 2.921 0.000 . 2 . . . . 85 PHE HB2 . 18529 1 530 . 1 1 85 85 PHE HB3 H 1 2.940 0.000 . 2 . . . . 85 PHE HB3 . 18529 1 531 . 1 1 85 85 PHE C C 13 171.237 0.006 . 1 . . . . 85 PHE C . 18529 1 532 . 1 1 85 85 PHE CA C 13 54.800 0.043 . 1 . . . . 85 PHE CA . 18529 1 533 . 1 1 85 85 PHE CB C 13 39.970 0.035 . 1 . . . . 85 PHE CB . 18529 1 534 . 1 1 85 85 PHE N N 15 123.863 0.061 . 1 . . . . 85 PHE N . 18529 1 535 . 1 1 86 86 ALA H H 1 8.743 0.003 . 1 . . . . 86 ALA H . 18529 1 536 . 1 1 86 86 ALA HA H 1 5.083 0.000 . 1 . . . . 86 ALA HA . 18529 1 537 . 1 1 86 86 ALA HB1 H 1 1.518 0.000 . 1 . . . . 86 ALA HB1 . 18529 1 538 . 1 1 86 86 ALA HB2 H 1 1.518 0.000 . 1 . . . . 86 ALA HB2 . 18529 1 539 . 1 1 86 86 ALA HB3 H 1 1.518 0.000 . 1 . . . . 86 ALA HB3 . 18529 1 540 . 1 1 86 86 ALA C C 13 179.323 0.015 . 1 . . . . 86 ALA C . 18529 1 541 . 1 1 86 86 ALA CA C 13 49.329 0.112 . 1 . . . . 86 ALA CA . 18529 1 542 . 1 1 86 86 ALA CB C 13 20.782 0.022 . 1 . . . . 86 ALA CB . 18529 1 543 . 1 1 86 86 ALA N N 15 121.721 0.013 . 1 . . . . 86 ALA N . 18529 1 544 . 1 1 87 87 ILE H H 1 8.458 0.003 . 1 . . . . 87 ILE H . 18529 1 545 . 1 1 87 87 ILE C C 13 174.165 0.017 . 1 . . . . 87 ILE C . 18529 1 546 . 1 1 87 87 ILE CA C 13 62.862 0.038 . 1 . . . . 87 ILE CA . 18529 1 547 . 1 1 87 87 ILE CB C 13 37.446 0.000 . 1 . . . . 87 ILE CB . 18529 1 548 . 1 1 87 87 ILE N N 15 113.972 0.084 . 1 . . . . 87 ILE N . 18529 1 549 . 1 1 88 88 ASN H H 1 7.855 0.002 . 1 . . . . 88 ASN H . 18529 1 550 . 1 1 88 88 ASN HA H 1 3.982 0.014 . 1 . . . . 88 ASN HA . 18529 1 551 . 1 1 88 88 ASN HB2 H 1 2.453 0.004 . 2 . . . . 88 ASN HB2 . 18529 1 552 . 1 1 88 88 ASN HB3 H 1 2.439 0.005 . 2 . . . . 88 ASN HB3 . 18529 1 553 . 1 1 88 88 ASN C C 13 174.660 0.016 . 1 . . . . 88 ASN C . 18529 1 554 . 1 1 88 88 ASN CA C 13 51.733 0.094 . 1 . . . . 88 ASN CA . 18529 1 555 . 1 1 88 88 ASN CB C 13 37.508 0.135 . 1 . . . . 88 ASN CB . 18529 1 556 . 1 1 88 88 ASN N N 15 117.297 0.013 . 1 . . . . 88 ASN N . 18529 1 557 . 1 1 89 89 ASN H H 1 7.855 0.002 . 1 . . . . 89 ASN H . 18529 1 558 . 1 1 89 89 ASN HA H 1 4.516 0.022 . 1 . . . . 89 ASN HA . 18529 1 559 . 1 1 89 89 ASN HB2 H 1 2.703 0.000 . 2 . . . . 89 ASN HB2 . 18529 1 560 . 1 1 89 89 ASN HB3 H 1 2.694 0.012 . 2 . . . . 89 ASN HB3 . 18529 1 561 . 1 1 89 89 ASN C C 13 174.950 0.002 . 1 . . . . 89 ASN C . 18529 1 562 . 1 1 89 89 ASN CA C 13 52.345 0.159 . 1 . . . . 89 ASN CA . 18529 1 563 . 1 1 89 89 ASN CB C 13 40.318 0.191 . 1 . . . . 89 ASN CB . 18529 1 564 . 1 1 89 89 ASN N N 15 119.665 0.077 . 1 . . . . 89 ASN N . 18529 1 565 . 1 1 90 90 THR H H 1 8.674 0.009 . 1 . . . . 90 THR H . 18529 1 566 . 1 1 90 90 THR HA H 1 3.873 0.019 . 1 . . . . 90 THR HA . 18529 1 567 . 1 1 90 90 THR HB H 1 4.156 0.041 . 1 . . . . 90 THR HB . 18529 1 568 . 1 1 90 90 THR C C 13 176.191 0.066 . 1 . . . . 90 THR C . 18529 1 569 . 1 1 90 90 THR CA C 13 66.211 0.164 . 1 . . . . 90 THR CA . 18529 1 570 . 1 1 90 90 THR CB C 13 67.910 0.064 . 1 . . . . 90 THR CB . 18529 1 571 . 1 1 90 90 THR N N 15 121.645 0.081 . 1 . . . . 90 THR N . 18529 1 572 . 1 1 91 91 LYS H H 1 8.383 0.010 . 1 . . . . 91 LYS H . 18529 1 573 . 1 1 91 91 LYS HA H 1 2.900 0.000 . 1 . . . . 91 LYS HA . 18529 1 574 . 1 1 91 91 LYS HB2 H 1 1.959 0.000 . 2 . . . . 91 LYS HB2 . 18529 1 575 . 1 1 91 91 LYS HB3 H 1 2.071 0.000 . 2 . . . . 91 LYS HB3 . 18529 1 576 . 1 1 91 91 LYS C C 13 178.136 0.009 . 1 . . . . 91 LYS C . 18529 1 577 . 1 1 91 91 LYS CA C 13 58.911 0.066 . 1 . . . . 91 LYS CA . 18529 1 578 . 1 1 91 91 LYS CB C 13 30.449 0.010 . 1 . . . . 91 LYS CB . 18529 1 579 . 1 1 91 91 LYS N N 15 124.449 0.074 . 1 . . . . 91 LYS N . 18529 1 580 . 1 1 92 92 SER H H 1 8.049 0.002 . 1 . . . . 92 SER H . 18529 1 581 . 1 1 92 92 SER HA H 1 3.677 0.001 . 1 . . . . 92 SER HA . 18529 1 582 . 1 1 92 92 SER HB2 H 1 4.157 0.000 . 2 . . . . 92 SER HB2 . 18529 1 583 . 1 1 92 92 SER HB3 H 1 4.269 0.000 . 2 . . . . 92 SER HB3 . 18529 1 584 . 1 1 92 92 SER C C 13 175.801 0.000 . 1 . . . . 92 SER C . 18529 1 585 . 1 1 92 92 SER CA C 13 61.353 0.180 . 1 . . . . 92 SER CA . 18529 1 586 . 1 1 92 92 SER CB C 13 62.987 0.012 . 1 . . . . 92 SER CB . 18529 1 587 . 1 1 92 92 SER N N 15 114.671 0.042 . 1 . . . . 92 SER N . 18529 1 588 . 1 1 93 93 PHE H H 1 7.376 0.002 . 1 . . . . 93 PHE H . 18529 1 589 . 1 1 93 93 PHE HA H 1 4.512 0.011 . 1 . . . . 93 PHE HA . 18529 1 590 . 1 1 93 93 PHE C C 13 177.309 0.013 . 1 . . . . 93 PHE C . 18529 1 591 . 1 1 93 93 PHE CA C 13 59.414 0.019 . 1 . . . . 93 PHE CA . 18529 1 592 . 1 1 93 93 PHE CB C 13 39.399 0.011 . 1 . . . . 93 PHE CB . 18529 1 593 . 1 1 93 93 PHE N N 15 125.006 0.015 . 1 . . . . 93 PHE N . 18529 1 594 . 1 1 94 94 GLU H H 1 8.398 0.002 . 1 . . . . 94 GLU H . 18529 1 595 . 1 1 94 94 GLU HA H 1 3.815 0.000 . 1 . . . . 94 GLU HA . 18529 1 596 . 1 1 94 94 GLU HB2 H 1 2.122 0.000 . 2 . . . . 94 GLU HB2 . 18529 1 597 . 1 1 94 94 GLU HB3 H 1 2.298 0.000 . 2 . . . . 94 GLU HB3 . 18529 1 598 . 1 1 94 94 GLU C C 13 179.629 0.005 . 1 . . . . 94 GLU C . 18529 1 599 . 1 1 94 94 GLU CA C 13 58.657 0.048 . 1 . . . . 94 GLU CA . 18529 1 600 . 1 1 94 94 GLU CB C 13 28.345 0.009 . 1 . . . . 94 GLU CB . 18529 1 601 . 1 1 94 94 GLU N N 15 122.145 0.081 . 1 . . . . 94 GLU N . 18529 1 602 . 1 1 95 95 ASP H H 1 8.442 0.002 . 1 . . . . 95 ASP H . 18529 1 603 . 1 1 95 95 ASP HB2 H 1 2.923 0.000 . 2 . . . . 95 ASP HB2 . 18529 1 604 . 1 1 95 95 ASP HB3 H 1 2.950 0.000 . 2 . . . . 95 ASP HB3 . 18529 1 605 . 1 1 95 95 ASP C C 13 177.638 0.007 . 1 . . . . 95 ASP C . 18529 1 606 . 1 1 95 95 ASP CA C 13 55.719 0.044 . 1 . . . . 95 ASP CA . 18529 1 607 . 1 1 95 95 ASP CB C 13 40.632 0.011 . 1 . . . . 95 ASP CB . 18529 1 608 . 1 1 95 95 ASP N N 15 117.239 0.056 . 1 . . . . 95 ASP N . 18529 1 609 . 1 1 96 96 ILE H H 1 7.553 0.007 . 1 . . . . 96 ILE H . 18529 1 610 . 1 1 96 96 ILE C C 13 177.368 0.006 . 1 . . . . 96 ILE C . 18529 1 611 . 1 1 96 96 ILE CA C 13 62.190 0.018 . 1 . . . . 96 ILE CA . 18529 1 612 . 1 1 96 96 ILE CB C 13 33.519 0.013 . 1 . . . . 96 ILE CB . 18529 1 613 . 1 1 96 96 ILE N N 15 121.005 0.035 . 1 . . . . 96 ILE N . 18529 1 614 . 1 1 97 97 HIS H H 1 7.617 0.005 . 1 . . . . 97 HIS H . 18529 1 615 . 1 1 97 97 HIS HA H 1 4.230 0.000 . 1 . . . . 97 HIS HA . 18529 1 616 . 1 1 97 97 HIS HB2 H 1 2.935 0.000 . 2 . . . . 97 HIS HB2 . 18529 1 617 . 1 1 97 97 HIS HB3 H 1 3.167 0.000 . 2 . . . . 97 HIS HB3 . 18529 1 618 . 1 1 97 97 HIS C C 13 177.154 0.012 . 1 . . . . 97 HIS C . 18529 1 619 . 1 1 97 97 HIS CA C 13 59.638 0.038 . 1 . . . . 97 HIS CA . 18529 1 620 . 1 1 97 97 HIS CB C 13 30.130 0.005 . 1 . . . . 97 HIS CB . 18529 1 621 . 1 1 97 97 HIS N N 15 117.239 0.023 . 1 . . . . 97 HIS N . 18529 1 622 . 1 1 98 98 HIS H H 1 7.196 0.006 . 1 . . . . 98 HIS H . 18529 1 623 . 1 1 98 98 HIS HA H 1 4.231 0.000 . 1 . . . . 98 HIS HA . 18529 1 624 . 1 1 98 98 HIS HB2 H 1 3.031 0.000 . 2 . . . . 98 HIS HB2 . 18529 1 625 . 1 1 98 98 HIS HB3 H 1 3.013 0.000 . 2 . . . . 98 HIS HB3 . 18529 1 626 . 1 1 98 98 HIS C C 13 178.483 0.000 . 1 . . . . 98 HIS C . 18529 1 627 . 1 1 98 98 HIS CA C 13 58.361 0.043 . 1 . . . . 98 HIS CA . 18529 1 628 . 1 1 98 98 HIS CB C 13 28.948 0.052 . 1 . . . . 98 HIS CB . 18529 1 629 . 1 1 98 98 HIS N N 15 117.558 0.086 . 1 . . . . 98 HIS N . 18529 1 630 . 1 1 99 99 TYR H H 1 7.617 0.003 . 1 . . . . 99 TYR H . 18529 1 631 . 1 1 99 99 TYR HB2 H 1 1.769 0.009 . 2 . . . . 99 TYR HB2 . 18529 1 632 . 1 1 99 99 TYR HB3 H 1 1.808 0.000 . 2 . . . . 99 TYR HB3 . 18529 1 633 . 1 1 99 99 TYR C C 13 177.866 0.029 . 1 . . . . 99 TYR C . 18529 1 634 . 1 1 99 99 TYR CA C 13 62.638 0.026 . 1 . . . . 99 TYR CA . 18529 1 635 . 1 1 99 99 TYR CB C 13 36.932 0.125 . 1 . . . . 99 TYR CB . 18529 1 636 . 1 1 99 99 TYR N N 15 119.053 0.059 . 1 . . . . 99 TYR N . 18529 1 637 . 1 1 100 100 ARG H H 1 8.462 0.003 . 1 . . . . 100 ARG H . 18529 1 638 . 1 1 100 100 ARG HA H 1 4.208 0.000 . 1 . . . . 100 ARG HA . 18529 1 639 . 1 1 100 100 ARG HB2 H 1 1.986 0.000 . 2 . . . . 100 ARG HB2 . 18529 1 640 . 1 1 100 100 ARG HB3 H 1 2.036 0.000 . 2 . . . . 100 ARG HB3 . 18529 1 641 . 1 1 100 100 ARG C C 13 177.679 0.020 . 1 . . . . 100 ARG C . 18529 1 642 . 1 1 100 100 ARG CA C 13 59.461 0.014 . 1 . . . . 100 ARG CA . 18529 1 643 . 1 1 100 100 ARG CB C 13 27.866 0.025 . 1 . . . . 100 ARG CB . 18529 1 644 . 1 1 100 100 ARG N N 15 119.228 0.035 . 1 . . . . 100 ARG N . 18529 1 645 . 1 1 101 101 GLU H H 1 7.909 0.004 . 1 . . . . 101 GLU H . 18529 1 646 . 1 1 101 101 GLU HA H 1 3.771 0.001 . 1 . . . . 101 GLU HA . 18529 1 647 . 1 1 101 101 GLU HB2 H 1 1.986 0.000 . 2 . . . . 101 GLU HB2 . 18529 1 648 . 1 1 101 101 GLU HB3 H 1 1.982 0.000 . 2 . . . . 101 GLU HB3 . 18529 1 649 . 1 1 101 101 GLU C C 13 178.927 0.005 . 1 . . . . 101 GLU C . 18529 1 650 . 1 1 101 101 GLU CA C 13 58.560 0.086 . 1 . . . . 101 GLU CA . 18529 1 651 . 1 1 101 101 GLU CB C 13 28.283 0.034 . 1 . . . . 101 GLU CB . 18529 1 652 . 1 1 101 101 GLU N N 15 117.977 0.047 . 1 . . . . 101 GLU N . 18529 1 653 . 1 1 102 102 GLN H H 1 7.763 0.006 . 1 . . . . 102 GLN H . 18529 1 654 . 1 1 102 102 GLN HA H 1 3.896 0.000 . 1 . . . . 102 GLN HA . 18529 1 655 . 1 1 102 102 GLN HB2 H 1 2.032 0.000 . 2 . . . . 102 GLN HB2 . 18529 1 656 . 1 1 102 102 GLN HB3 H 1 2.058 0.000 . 2 . . . . 102 GLN HB3 . 18529 1 657 . 1 1 102 102 GLN C C 13 177.979 0.006 . 1 . . . . 102 GLN C . 18529 1 658 . 1 1 102 102 GLN CA C 13 58.454 0.012 . 1 . . . . 102 GLN CA . 18529 1 659 . 1 1 102 102 GLN CB C 13 27.619 0.043 . 1 . . . . 102 GLN CB . 18529 1 660 . 1 1 102 102 GLN N N 15 119.698 0.079 . 1 . . . . 102 GLN N . 18529 1 661 . 1 1 103 103 ILE H H 1 7.699 0.014 . 1 . . . . 103 ILE H . 18529 1 662 . 1 1 103 103 ILE HB H 1 1.596 0.000 . 1 . . . . 103 ILE HB . 18529 1 663 . 1 1 103 103 ILE C C 13 177.205 0.011 . 1 . . . . 103 ILE C . 18529 1 664 . 1 1 103 103 ILE CA C 13 64.777 0.065 . 1 . . . . 103 ILE CA . 18529 1 665 . 1 1 103 103 ILE CB C 13 36.960 0.001 . 1 . . . . 103 ILE CB . 18529 1 666 . 1 1 103 103 ILE N N 15 120.314 0.059 . 1 . . . . 103 ILE N . 18529 1 667 . 1 1 104 104 LYS H H 1 7.774 0.003 . 1 . . . . 104 LYS H . 18529 1 668 . 1 1 104 104 LYS HA H 1 3.950 0.000 . 1 . . . . 104 LYS HA . 18529 1 669 . 1 1 104 104 LYS HB2 H 1 1.777 0.000 . 2 . . . . 104 LYS HB2 . 18529 1 670 . 1 1 104 104 LYS HB3 H 1 1.704 0.000 . 2 . . . . 104 LYS HB3 . 18529 1 671 . 1 1 104 104 LYS C C 13 179.433 0.005 . 1 . . . . 104 LYS C . 18529 1 672 . 1 1 104 104 LYS CA C 13 59.157 0.043 . 1 . . . . 104 LYS CA . 18529 1 673 . 1 1 104 104 LYS CB C 13 31.199 0.009 . 1 . . . . 104 LYS CB . 18529 1 674 . 1 1 104 104 LYS N N 15 117.789 0.035 . 1 . . . . 104 LYS N . 18529 1 675 . 1 1 105 105 ARG H H 1 7.713 0.003 . 1 . . . . 105 ARG H . 18529 1 676 . 1 1 105 105 ARG HA H 1 4.103 0.000 . 1 . . . . 105 ARG HA . 18529 1 677 . 1 1 105 105 ARG HB2 H 1 1.894 0.000 . 2 . . . . 105 ARG HB2 . 18529 1 678 . 1 1 105 105 ARG HB3 H 1 1.921 0.000 . 2 . . . . 105 ARG HB3 . 18529 1 679 . 1 1 105 105 ARG C C 13 179.379 0.082 . 1 . . . . 105 ARG C . 18529 1 680 . 1 1 105 105 ARG CA C 13 58.515 0.064 . 1 . . . . 105 ARG CA . 18529 1 681 . 1 1 105 105 ARG CB C 13 29.144 0.013 . 1 . . . . 105 ARG CB . 18529 1 682 . 1 1 105 105 ARG N N 15 117.850 0.051 . 1 . . . . 105 ARG N . 18529 1 683 . 1 1 106 106 VAL H H 1 7.964 0.014 . 1 . . . . 106 VAL H . 18529 1 684 . 1 1 106 106 VAL C C 13 177.723 0.007 . 1 . . . . 106 VAL C . 18529 1 685 . 1 1 106 106 VAL CA C 13 64.568 0.058 . 1 . . . . 106 VAL CA . 18529 1 686 . 1 1 106 106 VAL CB C 13 30.860 0.023 . 1 . . . . 106 VAL CB . 18529 1 687 . 1 1 106 106 VAL N N 15 118.430 0.045 . 1 . . . . 106 VAL N . 18529 1 688 . 1 1 107 107 LYS H H 1 7.936 0.002 . 1 . . . . 107 LYS H . 18529 1 689 . 1 1 107 107 LYS HA H 1 4.273 0.000 . 1 . . . . 107 LYS HA . 18529 1 690 . 1 1 107 107 LYS HB2 H 1 1.794 0.000 . 2 . . . . 107 LYS HB2 . 18529 1 691 . 1 1 107 107 LYS HB3 H 1 1.815 0.000 . 2 . . . . 107 LYS HB3 . 18529 1 692 . 1 1 107 107 LYS C C 13 176.122 0.013 . 1 . . . . 107 LYS C . 18529 1 693 . 1 1 107 107 LYS CA C 13 54.508 0.033 . 1 . . . . 107 LYS CA . 18529 1 694 . 1 1 107 107 LYS CB C 13 30.290 0.039 . 1 . . . . 107 LYS CB . 18529 1 695 . 1 1 107 107 LYS N N 15 117.182 0.093 . 1 . . . . 107 LYS N . 18529 1 696 . 1 1 108 108 ASP H H 1 7.938 0.005 . 1 . . . . 108 ASP H . 18529 1 697 . 1 1 108 108 ASP HA H 1 3.123 0.000 . 1 . . . . 108 ASP HA . 18529 1 698 . 1 1 108 108 ASP HB2 H 1 2.352 0.000 . 2 . . . . 108 ASP HB2 . 18529 1 699 . 1 1 108 108 ASP HB3 H 1 2.376 0.005 . 2 . . . . 108 ASP HB3 . 18529 1 700 . 1 1 108 108 ASP C C 13 174.681 0.019 . 1 . . . . 108 ASP C . 18529 1 701 . 1 1 108 108 ASP CA C 13 54.297 0.051 . 1 . . . . 108 ASP CA . 18529 1 702 . 1 1 108 108 ASP CB C 13 39.342 0.010 . 1 . . . . 108 ASP CB . 18529 1 703 . 1 1 108 108 ASP N N 15 121.136 0.044 . 1 . . . . 108 ASP N . 18529 1 704 . 1 1 109 109 SER H H 1 7.515 0.002 . 1 . . . . 109 SER H . 18529 1 705 . 1 1 109 109 SER HA H 1 4.553 0.000 . 1 . . . . 109 SER HA . 18529 1 706 . 1 1 109 109 SER HB2 H 1 3.277 0.000 . 2 . . . . 109 SER HB2 . 18529 1 707 . 1 1 109 109 SER HB3 H 1 3.817 0.000 . 2 . . . . 109 SER HB3 . 18529 1 708 . 1 1 109 109 SER C C 13 173.363 0.009 . 1 . . . . 109 SER C . 18529 1 709 . 1 1 109 109 SER CA C 13 56.760 0.072 . 1 . . . . 109 SER CA . 18529 1 710 . 1 1 109 109 SER CB C 13 64.400 0.005 . 1 . . . . 109 SER CB . 18529 1 711 . 1 1 109 109 SER N N 15 109.651 0.076 . 1 . . . . 109 SER N . 18529 1 712 . 1 1 110 110 GLU H H 1 8.363 0.011 . 1 . . . . 110 GLU H . 18529 1 713 . 1 1 110 110 GLU HA H 1 4.285 0.000 . 1 . . . . 110 GLU HA . 18529 1 714 . 1 1 110 110 GLU HB2 H 1 1.899 0.000 . 2 . . . . 110 GLU HB2 . 18529 1 715 . 1 1 110 110 GLU HB3 H 1 2.178 0.000 . 2 . . . . 110 GLU HB3 . 18529 1 716 . 1 1 110 110 GLU C C 13 176.203 0.012 . 1 . . . . 110 GLU C . 18529 1 717 . 1 1 110 110 GLU CA C 13 56.023 0.090 . 1 . . . . 110 GLU CA . 18529 1 718 . 1 1 110 110 GLU CB C 13 29.729 0.067 . 1 . . . . 110 GLU CB . 18529 1 719 . 1 1 110 110 GLU N N 15 121.624 0.084 . 1 . . . . 110 GLU N . 18529 1 720 . 1 1 111 111 ASP H H 1 8.334 0.009 . 1 . . . . 111 ASP H . 18529 1 721 . 1 1 111 111 ASP HA H 1 4.868 0.000 . 1 . . . . 111 ASP HA . 18529 1 722 . 1 1 111 111 ASP HB2 H 1 2.541 0.000 . 2 . . . . 111 ASP HB2 . 18529 1 723 . 1 1 111 111 ASP HB3 H 1 2.758 0.000 . 2 . . . . 111 ASP HB3 . 18529 1 724 . 1 1 111 111 ASP C C 13 174.485 0.012 . 1 . . . . 111 ASP C . 18529 1 725 . 1 1 111 111 ASP CA C 13 52.894 0.046 . 1 . . . . 111 ASP CA . 18529 1 726 . 1 1 111 111 ASP CB C 13 40.587 0.003 . 1 . . . . 111 ASP CB . 18529 1 727 . 1 1 111 111 ASP N N 15 121.182 0.021 . 1 . . . . 111 ASP N . 18529 1 728 . 1 1 112 112 VAL H H 1 7.564 0.005 . 1 . . . . 112 VAL H . 18529 1 729 . 1 1 112 112 VAL C C 13 173.900 0.000 . 1 . . . . 112 VAL C . 18529 1 730 . 1 1 112 112 VAL CA C 13 58.622 0.001 . 1 . . . . 112 VAL CA . 18529 1 731 . 1 1 112 112 VAL CB C 13 33.933 0.000 . 1 . . . . 112 VAL CB . 18529 1 732 . 1 1 112 112 VAL N N 15 122.702 0.073 . 1 . . . . 112 VAL N . 18529 1 733 . 1 1 113 113 PRO HA H 1 4.523 0.000 . 1 . . . . 113 PRO HA . 18529 1 734 . 1 1 113 113 PRO HB2 H 1 3.121 0.000 . 2 . . . . 113 PRO HB2 . 18529 1 735 . 1 1 113 113 PRO HB3 H 1 3.138 0.000 . 2 . . . . 113 PRO HB3 . 18529 1 736 . 1 1 113 113 PRO C C 13 175.938 0.017 . 1 . . . . 113 PRO C . 18529 1 737 . 1 1 113 113 PRO CA C 13 63.555 0.022 . 1 . . . . 113 PRO CA . 18529 1 738 . 1 1 113 113 PRO CB C 13 31.255 0.005 . 1 . . . . 113 PRO CB . 18529 1 739 . 1 1 114 114 MET H H 1 8.147 0.007 . 1 . . . . 114 MET H . 18529 1 740 . 1 1 114 114 MET HA H 1 5.805 0.000 . 1 . . . . 114 MET HA . 18529 1 741 . 1 1 114 114 MET HB3 H 1 2.108 0.000 . 1 . . . . 114 MET HB3 . 18529 1 742 . 1 1 114 114 MET C C 13 173.756 0.028 . 1 . . . . 114 MET C . 18529 1 743 . 1 1 114 114 MET CA C 13 54.577 0.038 . 1 . . . . 114 MET CA . 18529 1 744 . 1 1 114 114 MET CB C 13 37.033 0.008 . 1 . . . . 114 MET CB . 18529 1 745 . 1 1 114 114 MET N N 15 123.142 0.051 . 1 . . . . 114 MET N . 18529 1 746 . 1 1 115 115 VAL H H 1 7.975 0.003 . 1 . . . . 115 VAL H . 18529 1 747 . 1 1 115 115 VAL HA H 1 4.367 0.000 . 1 . . . . 115 VAL HA . 18529 1 748 . 1 1 115 115 VAL HB H 1 1.779 0.000 . 1 . . . . 115 VAL HB . 18529 1 749 . 1 1 115 115 VAL C C 13 173.253 0.007 . 1 . . . . 115 VAL C . 18529 1 750 . 1 1 115 115 VAL CA C 13 60.436 0.033 . 1 . . . . 115 VAL CA . 18529 1 751 . 1 1 115 115 VAL CB C 13 36.205 0.120 . 1 . . . . 115 VAL CB . 18529 1 752 . 1 1 115 115 VAL N N 15 117.797 0.106 . 1 . . . . 115 VAL N . 18529 1 753 . 1 1 116 116 LEU H H 1 8.903 0.002 . 1 . . . . 116 LEU H . 18529 1 754 . 1 1 116 116 LEU HB2 H 1 1.483 0.000 . 2 . . . . 116 LEU HB2 . 18529 1 755 . 1 1 116 116 LEU HB3 H 1 1.481 0.000 . 2 . . . . 116 LEU HB3 . 18529 1 756 . 1 1 116 116 LEU C C 13 173.640 0.074 . 1 . . . . 116 LEU C . 18529 1 757 . 1 1 116 116 LEU CA C 13 53.395 0.024 . 1 . . . . 116 LEU CA . 18529 1 758 . 1 1 116 116 LEU CB C 13 42.926 0.006 . 1 . . . . 116 LEU CB . 18529 1 759 . 1 1 116 116 LEU N N 15 128.885 0.019 . 1 . . . . 116 LEU N . 18529 1 760 . 1 1 117 117 VAL H H 1 9.177 0.005 . 1 . . . . 117 VAL H . 18529 1 761 . 1 1 117 117 VAL HA H 1 5.069 0.000 . 1 . . . . 117 VAL HA . 18529 1 762 . 1 1 117 117 VAL C C 13 173.873 0.021 . 1 . . . . 117 VAL C . 18529 1 763 . 1 1 117 117 VAL CA C 13 59.767 0.036 . 1 . . . . 117 VAL CA . 18529 1 764 . 1 1 117 117 VAL CB C 13 34.043 0.029 . 1 . . . . 117 VAL CB . 18529 1 765 . 1 1 117 117 VAL N N 15 128.482 0.020 . 1 . . . . 117 VAL N . 18529 1 766 . 1 1 118 118 GLY H H 1 8.187 0.007 . 1 . . . . 118 GLY H . 18529 1 767 . 1 1 118 118 GLY HA2 H 1 2.418 0.011 . 2 . . . . 118 GLY HA2 . 18529 1 768 . 1 1 118 118 GLY HA3 H 1 2.945 0.006 . 2 . . . . 118 GLY HA3 . 18529 1 769 . 1 1 118 118 GLY C C 13 171.084 0.012 . 1 . . . . 118 GLY C . 18529 1 770 . 1 1 118 118 GLY CA C 13 45.154 0.040 . 1 . . . . 118 GLY CA . 18529 1 771 . 1 1 118 118 GLY N N 15 113.700 0.020 . 1 . . . . 118 GLY N . 18529 1 772 . 1 1 119 119 ASN H H 1 8.768 0.008 . 1 . . . . 119 ASN H . 18529 1 773 . 1 1 119 119 ASN HA H 1 5.634 0.012 . 1 . . . . 119 ASN HA . 18529 1 774 . 1 1 119 119 ASN C C 13 174.625 0.007 . 1 . . . . 119 ASN C . 18529 1 775 . 1 1 119 119 ASN CA C 13 51.230 0.145 . 1 . . . . 119 ASN CA . 18529 1 776 . 1 1 119 119 ASN CB C 13 40.555 0.051 . 1 . . . . 119 ASN CB . 18529 1 777 . 1 1 119 119 ASN N N 15 121.805 0.062 . 1 . . . . 119 ASN N . 18529 1 778 . 1 1 120 120 LYS H H 1 7.271 0.007 . 1 . . . . 120 LYS H . 18529 1 779 . 1 1 120 120 LYS C C 13 177.401 0.006 . 1 . . . . 120 LYS C . 18529 1 780 . 1 1 120 120 LYS CA C 13 56.980 0.039 . 1 . . . . 120 LYS CA . 18529 1 781 . 1 1 120 120 LYS CB C 13 28.884 0.011 . 1 . . . . 120 LYS CB . 18529 1 782 . 1 1 120 120 LYS N N 15 112.481 0.089 . 1 . . . . 120 LYS N . 18529 1 783 . 1 1 121 121 CYS H H 1 8.645 0.002 . 1 . . . . 121 CYS H . 18529 1 784 . 1 1 121 121 CYS HA H 1 4.283 0.008 . 1 . . . . 121 CYS HA . 18529 1 785 . 1 1 121 121 CYS HB2 H 1 3.058 0.000 . 2 . . . . 121 CYS HB2 . 18529 1 786 . 1 1 121 121 CYS HB3 H 1 3.049 0.000 . 2 . . . . 121 CYS HB3 . 18529 1 787 . 1 1 121 121 CYS C C 13 173.336 0.014 . 1 . . . . 121 CYS C . 18529 1 788 . 1 1 121 121 CYS CA C 13 60.782 0.033 . 1 . . . . 121 CYS CA . 18529 1 789 . 1 1 121 121 CYS CB C 13 25.915 0.008 . 1 . . . . 121 CYS CB . 18529 1 790 . 1 1 121 121 CYS N N 15 114.469 0.021 . 1 . . . . 121 CYS N . 18529 1 791 . 1 1 122 122 ASP H H 1 8.555 0.003 . 1 . . . . 122 ASP H . 18529 1 792 . 1 1 122 122 ASP C C 13 175.667 0.019 . 1 . . . . 122 ASP C . 18529 1 793 . 1 1 122 122 ASP CA C 13 53.573 0.024 . 1 . . . . 122 ASP CA . 18529 1 794 . 1 1 122 122 ASP CB C 13 40.800 0.098 . 1 . . . . 122 ASP CB . 18529 1 795 . 1 1 122 122 ASP N N 15 117.210 0.027 . 1 . . . . 122 ASP N . 18529 1 796 . 1 1 123 123 LEU H H 1 7.758 0.002 . 1 . . . . 123 LEU H . 18529 1 797 . 1 1 123 123 LEU C C 13 176.275 0.000 . 1 . . . . 123 LEU C . 18529 1 798 . 1 1 123 123 LEU CA C 13 52.813 0.098 . 1 . . . . 123 LEU CA . 18529 1 799 . 1 1 123 123 LEU N N 15 121.932 0.013 . 1 . . . . 123 LEU N . 18529 1 800 . 1 1 124 124 PRO HA H 1 4.590 0.000 . 1 . . . . 124 PRO HA . 18529 1 801 . 1 1 124 124 PRO HB2 H 1 2.123 0.000 . 2 . . . . 124 PRO HB2 . 18529 1 802 . 1 1 124 124 PRO HB3 H 1 2.274 0.000 . 2 . . . . 124 PRO HB3 . 18529 1 803 . 1 1 124 124 PRO C C 13 177.052 0.005 . 1 . . . . 124 PRO C . 18529 1 804 . 1 1 124 124 PRO CA C 13 63.002 0.030 . 1 . . . . 124 PRO CA . 18529 1 805 . 1 1 124 124 PRO CB C 13 31.015 0.007 . 1 . . . . 124 PRO CB . 18529 1 806 . 1 1 125 125 SER H H 1 7.228 0.003 . 1 . . . . 125 SER H . 18529 1 807 . 1 1 125 125 SER C C 13 172.662 0.020 . 1 . . . . 125 SER C . 18529 1 808 . 1 1 125 125 SER CA C 13 55.992 0.028 . 1 . . . . 125 SER CA . 18529 1 809 . 1 1 125 125 SER CB C 13 61.940 0.036 . 1 . . . . 125 SER CB . 18529 1 810 . 1 1 125 125 SER N N 15 113.438 0.029 . 1 . . . . 125 SER N . 18529 1 811 . 1 1 126 126 ARG H H 1 7.823 0.002 . 1 . . . . 126 ARG H . 18529 1 812 . 1 1 126 126 ARG C C 13 175.954 0.017 . 1 . . . . 126 ARG C . 18529 1 813 . 1 1 126 126 ARG CA C 13 55.534 0.087 . 1 . . . . 126 ARG CA . 18529 1 814 . 1 1 126 126 ARG CB C 13 31.577 0.007 . 1 . . . . 126 ARG CB . 18529 1 815 . 1 1 126 126 ARG N N 15 120.577 0.017 . 1 . . . . 126 ARG N . 18529 1 816 . 1 1 127 127 THR H H 1 8.989 0.002 . 1 . . . . 127 THR H . 18529 1 817 . 1 1 127 127 THR HA H 1 4.547 0.005 . 1 . . . . 127 THR HA . 18529 1 818 . 1 1 127 127 THR HB H 1 4.268 0.011 . 1 . . . . 127 THR HB . 18529 1 819 . 1 1 127 127 THR C C 13 174.395 0.014 . 1 . . . . 127 THR C . 18529 1 820 . 1 1 127 127 THR CA C 13 61.434 0.092 . 1 . . . . 127 THR CA . 18529 1 821 . 1 1 127 127 THR CB C 13 68.613 0.008 . 1 . . . . 127 THR CB . 18529 1 822 . 1 1 127 127 THR N N 15 114.609 0.007 . 1 . . . . 127 THR N . 18529 1 823 . 1 1 128 128 VAL H H 1 7.531 0.002 . 1 . . . . 128 VAL H . 18529 1 824 . 1 1 128 128 VAL HA H 1 5.254 0.000 . 1 . . . . 128 VAL HA . 18529 1 825 . 1 1 128 128 VAL HB H 1 1.845 0.000 . 1 . . . . 128 VAL HB . 18529 1 826 . 1 1 128 128 VAL C C 13 175.227 0.016 . 1 . . . . 128 VAL C . 18529 1 827 . 1 1 128 128 VAL CA C 13 60.998 0.034 . 1 . . . . 128 VAL CA . 18529 1 828 . 1 1 128 128 VAL CB C 13 32.160 0.005 . 1 . . . . 128 VAL CB . 18529 1 829 . 1 1 128 128 VAL N N 15 124.603 0.071 . 1 . . . . 128 VAL N . 18529 1 830 . 1 1 129 129 ASP H H 1 8.546 0.008 . 1 . . . . 129 ASP H . 18529 1 831 . 1 1 129 129 ASP HB2 H 1 1.832 0.000 . 2 . . . . 129 ASP HB2 . 18529 1 832 . 1 1 129 129 ASP HB3 H 1 1.860 0.000 . 2 . . . . 129 ASP HB3 . 18529 1 833 . 1 1 129 129 ASP C C 13 176.607 0.013 . 1 . . . . 129 ASP C . 18529 1 834 . 1 1 129 129 ASP CA C 13 53.757 0.084 . 1 . . . . 129 ASP CA . 18529 1 835 . 1 1 129 129 ASP CB C 13 41.655 0.014 . 1 . . . . 129 ASP CB . 18529 1 836 . 1 1 129 129 ASP N N 15 128.652 0.026 . 1 . . . . 129 ASP N . 18529 1 837 . 1 1 130 130 THR H H 1 8.672 0.003 . 1 . . . . 130 THR H . 18529 1 838 . 1 1 130 130 THR HA H 1 3.788 0.000 . 1 . . . . 130 THR HA . 18529 1 839 . 1 1 130 130 THR HB H 1 4.032 0.000 . 1 . . . . 130 THR HB . 18529 1 840 . 1 1 130 130 THR C C 13 175.726 0.017 . 1 . . . . 130 THR C . 18529 1 841 . 1 1 130 130 THR CA C 13 66.820 0.022 . 1 . . . . 130 THR CA . 18529 1 842 . 1 1 130 130 THR CB C 13 68.506 0.018 . 1 . . . . 130 THR CB . 18529 1 843 . 1 1 130 130 THR N N 15 121.636 0.068 . 1 . . . . 130 THR N . 18529 1 844 . 1 1 131 131 LYS H H 1 8.334 0.009 . 1 . . . . 131 LYS H . 18529 1 845 . 1 1 131 131 LYS HA H 1 4.040 0.000 . 1 . . . . 131 LYS HA . 18529 1 846 . 1 1 131 131 LYS HB2 H 1 1.808 0.000 . 2 . . . . 131 LYS HB2 . 18529 1 847 . 1 1 131 131 LYS HB3 H 1 1.822 0.000 . 2 . . . . 131 LYS HB3 . 18529 1 848 . 1 1 131 131 LYS C C 13 178.355 0.006 . 1 . . . . 131 LYS C . 18529 1 849 . 1 1 131 131 LYS CA C 13 58.955 0.042 . 1 . . . . 131 LYS CA . 18529 1 850 . 1 1 131 131 LYS CB C 13 31.102 0.045 . 1 . . . . 131 LYS CB . 18529 1 851 . 1 1 131 131 LYS N N 15 120.720 0.055 . 1 . . . . 131 LYS N . 18529 1 852 . 1 1 132 132 GLN H H 1 7.313 0.003 . 1 . . . . 132 GLN H . 18529 1 853 . 1 1 132 132 GLN HA H 1 4.072 0.000 . 1 . . . . 132 GLN HA . 18529 1 854 . 1 1 132 132 GLN HB2 H 1 1.942 0.000 . 2 . . . . 132 GLN HB2 . 18529 1 855 . 1 1 132 132 GLN HB3 H 1 2.051 0.000 . 2 . . . . 132 GLN HB3 . 18529 1 856 . 1 1 132 132 GLN C C 13 179.391 0.007 . 1 . . . . 132 GLN C . 18529 1 857 . 1 1 132 132 GLN CA C 13 58.167 0.030 . 1 . . . . 132 GLN CA . 18529 1 858 . 1 1 132 132 GLN CB C 13 28.040 0.015 . 1 . . . . 132 GLN CB . 18529 1 859 . 1 1 132 132 GLN N N 15 117.891 0.075 . 1 . . . . 132 GLN N . 18529 1 860 . 1 1 133 133 ALA H H 1 7.072 0.003 . 1 . . . . 133 ALA H . 18529 1 861 . 1 1 133 133 ALA HA H 1 3.891 0.000 . 1 . . . . 133 ALA HA . 18529 1 862 . 1 1 133 133 ALA HB1 H 1 0.689 0.000 . 1 . . . . 133 ALA HB1 . 18529 1 863 . 1 1 133 133 ALA HB2 H 1 0.689 0.000 . 1 . . . . 133 ALA HB2 . 18529 1 864 . 1 1 133 133 ALA HB3 H 1 0.689 0.000 . 1 . . . . 133 ALA HB3 . 18529 1 865 . 1 1 133 133 ALA C C 13 178.066 0.010 . 1 . . . . 133 ALA C . 18529 1 866 . 1 1 133 133 ALA CA C 13 54.457 0.048 . 1 . . . . 133 ALA CA . 18529 1 867 . 1 1 133 133 ALA CB C 13 17.783 0.019 . 1 . . . . 133 ALA CB . 18529 1 868 . 1 1 133 133 ALA N N 15 122.707 0.059 . 1 . . . . 133 ALA N . 18529 1 869 . 1 1 134 134 GLN H H 1 8.388 0.007 . 1 . . . . 134 GLN H . 18529 1 870 . 1 1 134 134 GLN HA H 1 3.749 0.000 . 1 . . . . 134 GLN HA . 18529 1 871 . 1 1 134 134 GLN HB2 H 1 2.264 0.000 . 2 . . . . 134 GLN HB2 . 18529 1 872 . 1 1 134 134 GLN HB3 H 1 2.027 0.000 . 2 . . . . 134 GLN HB3 . 18529 1 873 . 1 1 134 134 GLN C C 13 179.546 0.005 . 1 . . . . 134 GLN C . 18529 1 874 . 1 1 134 134 GLN CA C 13 58.501 0.023 . 1 . . . . 134 GLN CA . 18529 1 875 . 1 1 134 134 GLN CB C 13 27.739 0.012 . 1 . . . . 134 GLN CB . 18529 1 876 . 1 1 134 134 GLN N N 15 118.151 0.063 . 1 . . . . 134 GLN N . 18529 1 877 . 1 1 135 135 ASP H H 1 8.482 0.008 . 1 . . . . 135 ASP H . 18529 1 878 . 1 1 135 135 ASP HA H 1 4.346 0.026 . 1 . . . . 135 ASP HA . 18529 1 879 . 1 1 135 135 ASP HB2 H 1 2.574 0.000 . 2 . . . . 135 ASP HB2 . 18529 1 880 . 1 1 135 135 ASP HB3 H 1 2.775 0.000 . 2 . . . . 135 ASP HB3 . 18529 1 881 . 1 1 135 135 ASP C C 13 178.982 0.032 . 1 . . . . 135 ASP C . 18529 1 882 . 1 1 135 135 ASP CA C 13 56.890 0.071 . 1 . . . . 135 ASP CA . 18529 1 883 . 1 1 135 135 ASP CB C 13 39.267 0.075 . 1 . . . . 135 ASP CB . 18529 1 884 . 1 1 135 135 ASP N N 15 120.709 0.047 . 1 . . . . 135 ASP N . 18529 1 885 . 1 1 136 136 LEU H H 1 7.489 0.007 . 1 . . . . 136 LEU H . 18529 1 886 . 1 1 136 136 LEU C C 13 179.076 0.041 . 1 . . . . 136 LEU C . 18529 1 887 . 1 1 136 136 LEU CA C 13 57.358 0.049 . 1 . . . . 136 LEU CA . 18529 1 888 . 1 1 136 136 LEU CB C 13 40.609 0.018 . 1 . . . . 136 LEU CB . 18529 1 889 . 1 1 136 136 LEU N N 15 123.951 0.060 . 1 . . . . 136 LEU N . 18529 1 890 . 1 1 137 137 ALA H H 1 8.207 0.002 . 1 . . . . 137 ALA H . 18529 1 891 . 1 1 137 137 ALA HA H 1 4.833 0.000 . 1 . . . . 137 ALA HA . 18529 1 892 . 1 1 137 137 ALA HB1 H 1 1.759 0.000 . 1 . . . . 137 ALA HB1 . 18529 1 893 . 1 1 137 137 ALA HB2 H 1 1.759 0.000 . 1 . . . . 137 ALA HB2 . 18529 1 894 . 1 1 137 137 ALA HB3 H 1 1.759 0.000 . 1 . . . . 137 ALA HB3 . 18529 1 895 . 1 1 137 137 ALA C C 13 179.919 0.009 . 1 . . . . 137 ALA C . 18529 1 896 . 1 1 137 137 ALA CA C 13 55.393 0.051 . 1 . . . . 137 ALA CA . 18529 1 897 . 1 1 137 137 ALA CB C 13 17.399 0.005 . 1 . . . . 137 ALA CB . 18529 1 898 . 1 1 137 137 ALA N N 15 121.866 0.025 . 1 . . . . 137 ALA N . 18529 1 899 . 1 1 138 138 ARG H H 1 8.430 0.007 . 1 . . . . 138 ARG H . 18529 1 900 . 1 1 138 138 ARG C C 13 180.084 0.009 . 1 . . . . 138 ARG C . 18529 1 901 . 1 1 138 138 ARG CA C 13 58.894 0.041 . 1 . . . . 138 ARG CA . 18529 1 902 . 1 1 138 138 ARG CB C 13 28.755 0.024 . 1 . . . . 138 ARG CB . 18529 1 903 . 1 1 138 138 ARG N N 15 118.593 0.045 . 1 . . . . 138 ARG N . 18529 1 904 . 1 1 139 139 SER H H 1 7.894 0.000 . 1 . . . . 139 SER H . 18529 1 905 . 1 1 139 139 SER HA H 1 3.943 0.000 . 1 . . . . 139 SER HA . 18529 1 906 . 1 1 139 139 SER HB2 H 1 2.916 0.000 . 2 . . . . 139 SER HB2 . 18529 1 907 . 1 1 139 139 SER HB3 H 1 2.913 0.000 . 2 . . . . 139 SER HB3 . 18529 1 908 . 1 1 139 139 SER C C 13 176.143 0.000 . 1 . . . . 139 SER C . 18529 1 909 . 1 1 139 139 SER CA C 13 60.961 0.165 . 1 . . . . 139 SER CA . 18529 1 910 . 1 1 139 139 SER CB C 13 62.022 0.050 . 1 . . . . 139 SER CB . 18529 1 911 . 1 1 139 139 SER N N 15 118.001 0.019 . 1 . . . . 139 SER N . 18529 1 912 . 1 1 140 140 TYR H H 1 7.546 0.004 . 1 . . . . 140 TYR H . 18529 1 913 . 1 1 140 140 TYR HA H 1 4.924 0.000 . 1 . . . . 140 TYR HA . 18529 1 914 . 1 1 140 140 TYR HB2 H 1 3.136 0.000 . 2 . . . . 140 TYR HB2 . 18529 1 915 . 1 1 140 140 TYR HB3 H 1 3.262 0.000 . 2 . . . . 140 TYR HB3 . 18529 1 916 . 1 1 140 140 TYR C C 13 176.260 0.013 . 1 . . . . 140 TYR C . 18529 1 917 . 1 1 140 140 TYR CA C 13 54.540 0.039 . 1 . . . . 140 TYR CA . 18529 1 918 . 1 1 140 140 TYR CB C 13 38.113 0.022 . 1 . . . . 140 TYR CB . 18529 1 919 . 1 1 140 140 TYR N N 15 120.141 0.056 . 1 . . . . 140 TYR N . 18529 1 920 . 1 1 141 141 GLY H H 1 8.245 0.007 . 1 . . . . 141 GLY H . 18529 1 921 . 1 1 141 141 GLY HA2 H 1 4.194 0.002 . 2 . . . . 141 GLY HA2 . 18529 1 922 . 1 1 141 141 GLY HA3 H 1 4.039 0.004 . 2 . . . . 141 GLY HA3 . 18529 1 923 . 1 1 141 141 GLY C C 13 175.173 0.023 . 1 . . . . 141 GLY C . 18529 1 924 . 1 1 141 141 GLY CA C 13 46.021 0.026 . 1 . . . . 141 GLY CA . 18529 1 925 . 1 1 141 141 GLY N N 15 111.232 0.068 . 1 . . . . 141 GLY N . 18529 1 926 . 1 1 142 142 ILE H H 1 7.998 0.003 . 1 . . . . 142 ILE H . 18529 1 927 . 1 1 142 142 ILE C C 13 172.923 0.000 . 1 . . . . 142 ILE C . 18529 1 928 . 1 1 142 142 ILE CA C 13 58.137 0.038 . 1 . . . . 142 ILE CA . 18529 1 929 . 1 1 142 142 ILE CB C 13 37.698 0.000 . 1 . . . . 142 ILE CB . 18529 1 930 . 1 1 142 142 ILE N N 15 113.559 0.022 . 1 . . . . 142 ILE N . 18529 1 931 . 1 1 143 143 PRO HA H 1 4.665 0.000 . 1 . . . . 143 PRO HA . 18529 1 932 . 1 1 143 143 PRO C C 13 174.639 0.007 . 1 . . . . 143 PRO C . 18529 1 933 . 1 1 143 143 PRO CA C 13 61.959 0.018 . 1 . . . . 143 PRO CA . 18529 1 934 . 1 1 143 143 PRO CB C 13 32.259 0.008 . 1 . . . . 143 PRO CB . 18529 1 935 . 1 1 144 144 PHE H H 1 8.233 0.009 . 1 . . . . 144 PHE H . 18529 1 936 . 1 1 144 144 PHE HA H 1 6.142 0.007 . 1 . . . . 144 PHE HA . 18529 1 937 . 1 1 144 144 PHE C C 13 173.780 0.033 . 1 . . . . 144 PHE C . 18529 1 938 . 1 1 144 144 PHE CA C 13 54.288 0.130 . 1 . . . . 144 PHE CA . 18529 1 939 . 1 1 144 144 PHE CB C 13 41.530 0.016 . 1 . . . . 144 PHE CB . 18529 1 940 . 1 1 144 144 PHE N N 15 120.376 0.040 . 1 . . . . 144 PHE N . 18529 1 941 . 1 1 145 145 ILE H H 1 8.376 0.003 . 1 . . . . 145 ILE H . 18529 1 942 . 1 1 145 145 ILE HA H 1 3.912 0.000 . 1 . . . . 145 ILE HA . 18529 1 943 . 1 1 145 145 ILE HB H 1 1.363 0.000 . 1 . . . . 145 ILE HB . 18529 1 944 . 1 1 145 145 ILE C C 13 172.768 0.016 . 1 . . . . 145 ILE C . 18529 1 945 . 1 1 145 145 ILE CA C 13 58.796 0.053 . 1 . . . . 145 ILE CA . 18529 1 946 . 1 1 145 145 ILE CB C 13 41.389 0.026 . 1 . . . . 145 ILE CB . 18529 1 947 . 1 1 145 145 ILE N N 15 130.244 0.063 . 1 . . . . 145 ILE N . 18529 1 948 . 1 1 146 146 GLU H H 1 7.737 0.011 . 1 . . . . 146 GLU H . 18529 1 949 . 1 1 146 146 GLU HA H 1 4.726 0.001 . 1 . . . . 146 GLU HA . 18529 1 950 . 1 1 146 146 GLU C C 13 176.148 0.028 . 1 . . . . 146 GLU C . 18529 1 951 . 1 1 146 146 GLU CA C 13 54.940 0.098 . 1 . . . . 146 GLU CA . 18529 1 952 . 1 1 146 146 GLU CB C 13 29.953 0.001 . 1 . . . . 146 GLU CB . 18529 1 953 . 1 1 146 146 GLU N N 15 125.363 0.030 . 1 . . . . 146 GLU N . 18529 1 954 . 1 1 147 147 THR H H 1 8.741 0.003 . 1 . . . . 147 THR H . 18529 1 955 . 1 1 147 147 THR HA H 1 3.640 0.000 . 1 . . . . 147 THR HA . 18529 1 956 . 1 1 147 147 THR HB H 1 3.962 0.000 . 1 . . . . 147 THR HB . 18529 1 957 . 1 1 147 147 THR C C 13 176.194 0.001 . 1 . . . . 147 THR C . 18529 1 958 . 1 1 147 147 THR CA C 13 59.404 0.022 . 1 . . . . 147 THR CA . 18529 1 959 . 1 1 147 147 THR CB C 13 73.238 0.012 . 1 . . . . 147 THR CB . 18529 1 960 . 1 1 147 147 THR N N 15 112.588 0.092 . 1 . . . . 147 THR N . 18529 1 961 . 1 1 148 148 SER H H 1 8.756 0.002 . 1 . . . . 148 SER H . 18529 1 962 . 1 1 148 148 SER C C 13 175.631 0.007 . 1 . . . . 148 SER C . 18529 1 963 . 1 1 148 148 SER CA C 13 57.031 0.048 . 1 . . . . 148 SER CA . 18529 1 964 . 1 1 148 148 SER CB C 13 63.950 0.015 . 1 . . . . 148 SER CB . 18529 1 965 . 1 1 148 148 SER N N 15 112.796 0.092 . 1 . . . . 148 SER N . 18529 1 966 . 1 1 149 149 ALA H H 1 9.103 0.001 . 1 . . . . 149 ALA H . 18529 1 967 . 1 1 149 149 ALA HA H 1 3.895 0.000 . 1 . . . . 149 ALA HA . 18529 1 968 . 1 1 149 149 ALA HB1 H 1 1.580 0.000 . 1 . . . . 149 ALA HB1 . 18529 1 969 . 1 1 149 149 ALA HB2 H 1 1.580 0.000 . 1 . . . . 149 ALA HB2 . 18529 1 970 . 1 1 149 149 ALA HB3 H 1 1.580 0.000 . 1 . . . . 149 ALA HB3 . 18529 1 971 . 1 1 149 149 ALA C C 13 175.802 0.015 . 1 . . . . 149 ALA C . 18529 1 972 . 1 1 149 149 ALA CA C 13 54.162 0.043 . 1 . . . . 149 ALA CA . 18529 1 973 . 1 1 149 149 ALA CB C 13 17.676 0.010 . 1 . . . . 149 ALA CB . 18529 1 974 . 1 1 149 149 ALA N N 15 132.708 0.012 . 1 . . . . 149 ALA N . 18529 1 975 . 1 1 150 150 LYS H H 1 6.955 0.010 . 1 . . . . 150 LYS H . 18529 1 976 . 1 1 150 150 LYS HA H 1 2.516 0.001 . 1 . . . . 150 LYS HA . 18529 1 977 . 1 1 150 150 LYS C C 13 177.026 0.011 . 1 . . . . 150 LYS C . 18529 1 978 . 1 1 150 150 LYS CA C 13 57.732 0.106 . 1 . . . . 150 LYS CA . 18529 1 979 . 1 1 150 150 LYS CB C 13 33.029 0.167 . 1 . . . . 150 LYS CB . 18529 1 980 . 1 1 150 150 LYS CG C 13 23.912 0.033 . 1 . . . . 150 LYS CG . 18529 1 981 . 1 1 150 150 LYS CD C 13 28.759 0.096 . 1 . . . . 150 LYS CD . 18529 1 982 . 1 1 150 150 LYS N N 15 116.536 0.059 . 1 . . . . 150 LYS N . 18529 1 983 . 1 1 151 151 THR H H 1 7.653 0.002 . 1 . . . . 151 THR H . 18529 1 984 . 1 1 151 151 THR HA H 1 4.446 0.000 . 1 . . . . 151 THR HA . 18529 1 985 . 1 1 151 151 THR HB H 1 4.443 0.000 . 1 . . . . 151 THR HB . 18529 1 986 . 1 1 151 151 THR C C 13 175.831 0.003 . 1 . . . . 151 THR C . 18529 1 987 . 1 1 151 151 THR CA C 13 60.967 0.158 . 1 . . . . 151 THR CA . 18529 1 988 . 1 1 151 151 THR CB C 13 69.101 0.059 . 1 . . . . 151 THR CB . 18529 1 989 . 1 1 151 151 THR N N 15 106.882 0.023 . 1 . . . . 151 THR N . 18529 1 990 . 1 1 152 152 ARG H H 1 7.760 0.000 . 1 . . . . 152 ARG H . 18529 1 991 . 1 1 152 152 ARG HA H 1 3.478 0.000 . 1 . . . . 152 ARG HA . 18529 1 992 . 1 1 152 152 ARG HB2 H 1 1.689 0.000 . 2 . . . . 152 ARG HB2 . 18529 1 993 . 1 1 152 152 ARG HB3 H 1 2.232 0.000 . 2 . . . . 152 ARG HB3 . 18529 1 994 . 1 1 152 152 ARG C C 13 175.844 0.019 . 1 . . . . 152 ARG C . 18529 1 995 . 1 1 152 152 ARG CA C 13 58.474 0.008 . 1 . . . . 152 ARG CA . 18529 1 996 . 1 1 152 152 ARG CB C 13 29.719 0.027 . 1 . . . . 152 ARG CB . 18529 1 997 . 1 1 152 152 ARG N N 15 119.942 0.017 . 1 . . . . 152 ARG N . 18529 1 998 . 1 1 153 153 GLN H H 1 7.770 0.002 . 1 . . . . 153 GLN H . 18529 1 999 . 1 1 153 153 GLN HA H 1 4.090 0.008 . 1 . . . . 153 GLN HA . 18529 1 1000 . 1 1 153 153 GLN HB2 H 1 1.895 0.000 . 2 . . . . 153 GLN HB2 . 18529 1 1001 . 1 1 153 153 GLN HB3 H 1 2.001 0.000 . 2 . . . . 153 GLN HB3 . 18529 1 1002 . 1 1 153 153 GLN C C 13 177.047 0.009 . 1 . . . . 153 GLN C . 18529 1 1003 . 1 1 153 153 GLN CA C 13 56.903 0.079 . 1 . . . . 153 GLN CA . 18529 1 1004 . 1 1 153 153 GLN CB C 13 27.757 0.005 . 1 . . . . 153 GLN CB . 18529 1 1005 . 1 1 153 153 GLN N N 15 124.597 0.085 . 1 . . . . 153 GLN N . 18529 1 1006 . 1 1 154 154 GLY H H 1 8.854 0.015 . 1 . . . . 154 GLY H . 18529 1 1007 . 1 1 154 154 GLY HA2 H 1 3.829 0.000 . 2 . . . . 154 GLY HA2 . 18529 1 1008 . 1 1 154 154 GLY HA3 H 1 4.122 0.000 . 2 . . . . 154 GLY HA3 . 18529 1 1009 . 1 1 154 154 GLY C C 13 173.482 0.021 . 1 . . . . 154 GLY C . 18529 1 1010 . 1 1 154 154 GLY CA C 13 46.425 0.021 . 1 . . . . 154 GLY CA . 18529 1 1011 . 1 1 154 154 GLY N N 15 115.595 0.034 . 1 . . . . 154 GLY N . 18529 1 1012 . 1 1 155 155 VAL H H 1 6.995 0.002 . 1 . . . . 155 VAL H . 18529 1 1013 . 1 1 155 155 VAL HA H 1 3.246 0.027 . 1 . . . . 155 VAL HA . 18529 1 1014 . 1 1 155 155 VAL HB H 1 1.790 0.000 . 1 . . . . 155 VAL HB . 18529 1 1015 . 1 1 155 155 VAL C C 13 176.703 0.001 . 1 . . . . 155 VAL C . 18529 1 1016 . 1 1 155 155 VAL CA C 13 67.628 0.050 . 1 . . . . 155 VAL CA . 18529 1 1017 . 1 1 155 155 VAL CB C 13 30.684 0.045 . 1 . . . . 155 VAL CB . 18529 1 1018 . 1 1 155 155 VAL CG1 C 13 19.990 0.000 . 2 . . . . 155 VAL CG1 . 18529 1 1019 . 1 1 155 155 VAL CG2 C 13 23.339 0.000 . 2 . . . . 155 VAL CG2 . 18529 1 1020 . 1 1 155 155 VAL N N 15 120.936 0.088 . 1 . . . . 155 VAL N . 18529 1 1021 . 1 1 156 156 ASP H H 1 7.895 0.004 . 1 . . . . 156 ASP H . 18529 1 1022 . 1 1 156 156 ASP HA H 1 3.885 0.000 . 1 . . . . 156 ASP HA . 18529 1 1023 . 1 1 156 156 ASP HB2 H 1 2.200 0.000 . 2 . . . . 156 ASP HB2 . 18529 1 1024 . 1 1 156 156 ASP HB3 H 1 2.212 0.000 . 2 . . . . 156 ASP HB3 . 18529 1 1025 . 1 1 156 156 ASP C C 13 177.317 0.011 . 1 . . . . 156 ASP C . 18529 1 1026 . 1 1 156 156 ASP CA C 13 56.962 0.131 . 1 . . . . 156 ASP CA . 18529 1 1027 . 1 1 156 156 ASP CB C 13 38.789 0.013 . 1 . . . . 156 ASP CB . 18529 1 1028 . 1 1 156 156 ASP N N 15 117.212 0.037 . 1 . . . . 156 ASP N . 18529 1 1029 . 1 1 157 157 ASP H H 1 7.988 0.010 . 1 . . . . 157 ASP H . 18529 1 1030 . 1 1 157 157 ASP HA H 1 4.171 0.000 . 1 . . . . 157 ASP HA . 18529 1 1031 . 1 1 157 157 ASP HB2 H 1 2.453 0.000 . 2 . . . . 157 ASP HB2 . 18529 1 1032 . 1 1 157 157 ASP HB3 H 1 2.508 0.000 . 2 . . . . 157 ASP HB3 . 18529 1 1033 . 1 1 157 157 ASP C C 13 179.384 0.005 . 1 . . . . 157 ASP C . 18529 1 1034 . 1 1 157 157 ASP CA C 13 56.770 0.003 . 1 . . . . 157 ASP CA . 18529 1 1035 . 1 1 157 157 ASP CB C 13 39.528 0.052 . 1 . . . . 157 ASP CB . 18529 1 1036 . 1 1 157 157 ASP N N 15 116.531 0.025 . 1 . . . . 157 ASP N . 18529 1 1037 . 1 1 158 158 ALA H H 1 8.559 0.007 . 1 . . . . 158 ALA H . 18529 1 1038 . 1 1 158 158 ALA HA H 1 3.745 0.000 . 1 . . . . 158 ALA HA . 18529 1 1039 . 1 1 158 158 ALA HB1 H 1 1.133 0.000 . 1 . . . . 158 ALA HB1 . 18529 1 1040 . 1 1 158 158 ALA HB2 H 1 1.133 0.000 . 1 . . . . 158 ALA HB2 . 18529 1 1041 . 1 1 158 158 ALA HB3 H 1 1.133 0.000 . 1 . . . . 158 ALA HB3 . 18529 1 1042 . 1 1 158 158 ALA C C 13 177.763 0.018 . 1 . . . . 158 ALA C . 18529 1 1043 . 1 1 158 158 ALA CA C 13 55.835 0.039 . 1 . . . . 158 ALA CA . 18529 1 1044 . 1 1 158 158 ALA CB C 13 16.516 0.013 . 1 . . . . 158 ALA CB . 18529 1 1045 . 1 1 158 158 ALA N N 15 125.111 0.046 . 1 . . . . 158 ALA N . 18529 1 1046 . 1 1 159 159 PHE H H 1 7.124 0.007 . 1 . . . . 159 PHE H . 18529 1 1047 . 1 1 159 159 PHE HA H 1 3.938 0.000 . 1 . . . . 159 PHE HA . 18529 1 1048 . 1 1 159 159 PHE HB2 H 1 2.865 0.000 . 2 . . . . 159 PHE HB2 . 18529 1 1049 . 1 1 159 159 PHE HB3 H 1 2.881 0.000 . 2 . . . . 159 PHE HB3 . 18529 1 1050 . 1 1 159 159 PHE C C 13 178.095 0.045 . 1 . . . . 159 PHE C . 18529 1 1051 . 1 1 159 159 PHE CA C 13 62.369 0.020 . 1 . . . . 159 PHE CA . 18529 1 1052 . 1 1 159 159 PHE CB C 13 38.530 0.018 . 1 . . . . 159 PHE CB . 18529 1 1053 . 1 1 159 159 PHE N N 15 113.069 0.036 . 1 . . . . 159 PHE N . 18529 1 1054 . 1 1 160 160 TYR H H 1 9.492 0.007 . 1 . . . . 160 TYR H . 18529 1 1055 . 1 1 160 160 TYR HA H 1 4.322 0.007 . 1 . . . . 160 TYR HA . 18529 1 1056 . 1 1 160 160 TYR HB2 H 1 3.049 0.000 . 2 . . . . 160 TYR HB2 . 18529 1 1057 . 1 1 160 160 TYR HB3 H 1 3.056 0.000 . 2 . . . . 160 TYR HB3 . 18529 1 1058 . 1 1 160 160 TYR C C 13 179.024 0.005 . 1 . . . . 160 TYR C . 18529 1 1059 . 1 1 160 160 TYR CA C 13 58.334 0.055 . 1 . . . . 160 TYR CA . 18529 1 1060 . 1 1 160 160 TYR CB C 13 34.838 0.006 . 1 . . . . 160 TYR CB . 18529 1 1061 . 1 1 160 160 TYR N N 15 119.745 0.022 . 1 . . . . 160 TYR N . 18529 1 1062 . 1 1 161 161 THR H H 1 8.556 0.008 . 1 . . . . 161 THR H . 18529 1 1063 . 1 1 161 161 THR HB H 1 4.252 0.001 . 1 . . . . 161 THR HB . 18529 1 1064 . 1 1 161 161 THR C C 13 175.718 0.000 . 1 . . . . 161 THR C . 18529 1 1065 . 1 1 161 161 THR CA C 13 67.084 0.113 . 1 . . . . 161 THR CA . 18529 1 1066 . 1 1 161 161 THR CB C 13 67.953 0.025 . 1 . . . . 161 THR CB . 18529 1 1067 . 1 1 161 161 THR N N 15 116.749 0.134 . 1 . . . . 161 THR N . 18529 1 1068 . 1 1 162 162 LEU H H 1 7.179 0.004 . 1 . . . . 162 LEU H . 18529 1 1069 . 1 1 162 162 LEU C C 13 177.589 0.007 . 1 . . . . 162 LEU C . 18529 1 1070 . 1 1 162 162 LEU CA C 13 57.496 0.066 . 1 . . . . 162 LEU CA . 18529 1 1071 . 1 1 162 162 LEU CB C 13 39.368 0.008 . 1 . . . . 162 LEU CB . 18529 1 1072 . 1 1 162 162 LEU N N 15 122.083 0.030 . 1 . . . . 162 LEU N . 18529 1 1073 . 1 1 163 163 VAL H H 1 7.537 0.001 . 1 . . . . 163 VAL H . 18529 1 1074 . 1 1 163 163 VAL HA H 1 3.122 0.001 . 1 . . . . 163 VAL HA . 18529 1 1075 . 1 1 163 163 VAL HB H 1 2.024 0.000 . 1 . . . . 163 VAL HB . 18529 1 1076 . 1 1 163 163 VAL C C 13 177.688 0.016 . 1 . . . . 163 VAL C . 18529 1 1077 . 1 1 163 163 VAL CA C 13 66.781 0.106 . 1 . . . . 163 VAL CA . 18529 1 1078 . 1 1 163 163 VAL CB C 13 30.021 0.032 . 1 . . . . 163 VAL CB . 18529 1 1079 . 1 1 163 163 VAL CG1 C 13 22.820 0.000 . 2 . . . . 163 VAL CG1 . 18529 1 1080 . 1 1 163 163 VAL CG2 C 13 19.668 0.000 . 2 . . . . 163 VAL CG2 . 18529 1 1081 . 1 1 163 163 VAL N N 15 119.637 0.052 . 1 . . . . 163 VAL N . 18529 1 1082 . 1 1 164 164 ARG H H 1 8.127 0.007 . 1 . . . . 164 ARG H . 18529 1 1083 . 1 1 164 164 ARG HA H 1 3.769 0.000 . 1 . . . . 164 ARG HA . 18529 1 1084 . 1 1 164 164 ARG HB2 H 1 2.041 0.000 . 2 . . . . 164 ARG HB2 . 18529 1 1085 . 1 1 164 164 ARG HB3 H 1 2.029 0.000 . 2 . . . . 164 ARG HB3 . 18529 1 1086 . 1 1 164 164 ARG C C 13 179.439 0.011 . 1 . . . . 164 ARG C . 18529 1 1087 . 1 1 164 164 ARG CA C 13 60.240 0.037 . 1 . . . . 164 ARG CA . 18529 1 1088 . 1 1 164 164 ARG CB C 13 28.724 0.021 . 1 . . . . 164 ARG CB . 18529 1 1089 . 1 1 164 164 ARG N N 15 119.117 0.026 . 1 . . . . 164 ARG N . 18529 1 1090 . 1 1 165 165 GLU H H 1 8.057 0.008 . 1 . . . . 165 GLU H . 18529 1 1091 . 1 1 165 165 GLU HA H 1 4.068 0.013 . 1 . . . . 165 GLU HA . 18529 1 1092 . 1 1 165 165 GLU C C 13 179.522 0.007 . 1 . . . . 165 GLU C . 18529 1 1093 . 1 1 165 165 GLU CA C 13 58.257 0.038 . 1 . . . . 165 GLU CA . 18529 1 1094 . 1 1 165 165 GLU CB C 13 29.486 0.008 . 1 . . . . 165 GLU CB . 18529 1 1095 . 1 1 165 165 GLU N N 15 118.588 0.086 . 1 . . . . 165 GLU N . 18529 1 1096 . 1 1 166 166 ILE H H 1 8.061 0.007 . 1 . . . . 166 ILE H . 18529 1 1097 . 1 1 166 166 ILE HA H 1 3.612 0.000 . 1 . . . . 166 ILE HA . 18529 1 1098 . 1 1 166 166 ILE C C 13 178.855 0.004 . 1 . . . . 166 ILE C . 18529 1 1099 . 1 1 166 166 ILE CA C 13 65.405 0.036 . 1 . . . . 166 ILE CA . 18529 1 1100 . 1 1 166 166 ILE CB C 13 37.166 0.007 . 1 . . . . 166 ILE CB . 18529 1 1101 . 1 1 166 166 ILE N N 15 122.748 0.079 . 1 . . . . 166 ILE N . 18529 1 1102 . 1 1 167 167 ARG H H 1 8.098 0.009 . 1 . . . . 167 ARG H . 18529 1 1103 . 1 1 167 167 ARG HA H 1 4.165 0.000 . 1 . . . . 167 ARG HA . 18529 1 1104 . 1 1 167 167 ARG HB2 H 1 1.758 0.000 . 2 . . . . 167 ARG HB2 . 18529 1 1105 . 1 1 167 167 ARG HB3 H 1 1.753 0.000 . 2 . . . . 167 ARG HB3 . 18529 1 1106 . 1 1 167 167 ARG C C 13 177.083 0.010 . 1 . . . . 167 ARG C . 18529 1 1107 . 1 1 167 167 ARG CA C 13 58.164 0.022 . 1 . . . . 167 ARG CA . 18529 1 1108 . 1 1 167 167 ARG CB C 13 30.294 0.031 . 1 . . . . 167 ARG CB . 18529 1 1109 . 1 1 167 167 ARG N N 15 118.112 0.032 . 1 . . . . 167 ARG N . 18529 1 1110 . 1 1 168 168 LYS H H 1 7.309 0.004 . 1 . . . . 168 LYS H . 18529 1 1111 . 1 1 168 168 LYS HA H 1 4.301 0.009 . 1 . . . . 168 LYS HA . 18529 1 1112 . 1 1 168 168 LYS HB2 H 1 1.995 0.001 . 2 . . . . 168 LYS HB2 . 18529 1 1113 . 1 1 168 168 LYS HB3 H 1 1.896 0.002 . 2 . . . . 168 LYS HB3 . 18529 1 1114 . 1 1 168 168 LYS C C 13 175.923 0.020 . 1 . . . . 168 LYS C . 18529 1 1115 . 1 1 168 168 LYS CA C 13 56.869 0.072 . 1 . . . . 168 LYS CA . 18529 1 1116 . 1 1 168 168 LYS CB C 13 31.989 0.078 . 1 . . . . 168 LYS CB . 18529 1 1117 . 1 1 168 168 LYS N N 15 117.415 0.130 . 1 . . . . 168 LYS N . 18529 1 1118 . 1 1 169 169 HIS H H 1 7.611 0.009 . 1 . . . . 169 HIS H . 18529 1 1119 . 1 1 169 169 HIS HA H 1 3.471 0.001 . 1 . . . . 169 HIS HA . 18529 1 1120 . 1 1 169 169 HIS C C 13 179.176 0.000 . 1 . . . . 169 HIS C . 18529 1 1121 . 1 1 169 169 HIS CA C 13 57.366 0.189 . 1 . . . . 169 HIS CA . 18529 1 1122 . 1 1 169 169 HIS CB C 13 29.458 0.091 . 1 . . . . 169 HIS CB . 18529 1 1123 . 1 1 169 169 HIS N N 15 124.648 0.106 . 1 . . . . 169 HIS N . 18529 1 stop_ save_