data_18529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment for the human K-Ras at physiological pH ; _BMRB_accession_number 18529 _BMRB_flat_file_name bmr18529.str _Entry_type original _Submission_date 2012-06-18 _Accession_date 2012-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N resonance assignment for the human KRas-GDP at physiological pH 7.4.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vo Uybach . . 2 Embrey Kevin J. . 3 Breeze Alexander L. . 4 Golovanov Alexander P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 455 "13C chemical shifts" 489 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2012-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment for the human K-Ras at physiological pH.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22886485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vo Uybach . . 2 Embrey Kevin J. . 3 Breeze Alexander L. . 4 Golovanov Alexander P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 215 _Page_last 219 _Year 2013 _Details . loop_ _Keyword GTPase NMR Ras 'Uniform labeling' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K-Ras-GDP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K-Ras $K-Ras GDP $entity_GDP stop_ _System_molecular_weight 21000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; K-Ras in complex with endogenous GDP. K-Ras was complexed with endogenous GDP present in the cell lysate as confirmed by MS. ; save_ ######################## # Monomeric polymers # ######################## save_K-Ras _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K-Ras _Molecular_mass . _Mol_thiol_state unknown loop_ _Biological_function 'Ras GTPase; involved in cell cycle regulation.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; GSHMTEYKLVVVGAGGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGQEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHHYR EQIKRVKDSEDVPMVLVGNK CDLPSRTVDTKQAQDLARSY GIPFIETSAKTRQGVDDAFY TLVREIRKH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 GLU 7 TYR 8 LYS 9 LEU 10 VAL 11 VAL 12 VAL 13 GLY 14 ALA 15 GLY 16 GLY 17 VAL 18 GLY 19 LYS 20 SER 21 ALA 22 LEU 23 THR 24 ILE 25 GLN 26 LEU 27 ILE 28 GLN 29 ASN 30 HIS 31 PHE 32 VAL 33 ASP 34 GLU 35 TYR 36 ASP 37 PRO 38 THR 39 ILE 40 GLU 41 ASP 42 SER 43 TYR 44 ARG 45 LYS 46 GLN 47 VAL 48 VAL 49 ILE 50 ASP 51 GLY 52 GLU 53 THR 54 CYS 55 LEU 56 LEU 57 ASP 58 ILE 59 LEU 60 ASP 61 THR 62 ALA 63 GLY 64 GLN 65 GLU 66 GLU 67 TYR 68 SER 69 ALA 70 MET 71 ARG 72 ASP 73 GLN 74 TYR 75 MET 76 ARG 77 THR 78 GLY 79 GLU 80 GLY 81 PHE 82 LEU 83 CYS 84 VAL 85 PHE 86 ALA 87 ILE 88 ASN 89 ASN 90 THR 91 LYS 92 SER 93 PHE 94 GLU 95 ASP 96 ILE 97 HIS 98 HIS 99 TYR 100 ARG 101 GLU 102 GLN 103 ILE 104 LYS 105 ARG 106 VAL 107 LYS 108 ASP 109 SER 110 GLU 111 ASP 112 VAL 113 PRO 114 MET 115 VAL 116 LEU 117 VAL 118 GLY 119 ASN 120 LYS 121 CYS 122 ASP 123 LEU 124 PRO 125 SER 126 ARG 127 THR 128 VAL 129 ASP 130 THR 131 LYS 132 GLN 133 ALA 134 GLN 135 ASP 136 LEU 137 ALA 138 ARG 139 SER 140 TYR 141 GLY 142 ILE 143 PRO 144 PHE 145 ILE 146 GLU 147 THR 148 SER 149 ALA 150 LYS 151 THR 152 ARG 153 GLN 154 GLY 155 VAL 156 ASP 157 ASP 158 ALA 159 PHE 160 TYR 161 THR 162 LEU 163 VAL 164 ARG 165 GLU 166 ILE 167 ARG 168 LYS 169 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17785 KRas171 98.22 171 100.00 100.00 2.08e-118 BMRB 25114 K-Ras 98.22 187 100.00 100.00 1.04e-118 BMRB 25115 K-Ras 98.22 187 100.00 100.00 1.04e-118 BMRB 25116 K-Ras 98.22 187 100.00 100.00 1.04e-118 BMRB 26635 K-Ras4B 98.22 188 100.00 100.00 8.94e-119 PDB 2MSC "Nmr Data-driven Model Of Gtpase Kras-gdp Tethered To A Lipid-bilayer Nanodisc" 98.22 187 100.00 100.00 1.04e-118 PDB 2MSD "Nmr Data-driven Model Of Gtpase Kras-gnp Tethered To A Lipid-bilayer Nanodisc" 98.22 187 100.00 100.00 1.04e-118 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 1.04e-118 PDB 3GFT "Human K-ras (q61h) In Complex With A Gtp Analogue" 98.22 187 99.40 99.40 2.85e-117 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 1.22e-116 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 1.22e-116 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 1.22e-116 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 1.22e-116 PDB 4EPR "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.22 170 98.80 98.80 4.17e-116 PDB 4EPT "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.22 170 99.40 99.40 4.48e-117 PDB 4EPV "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.22 170 99.40 99.40 4.48e-117 PDB 4EPW "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.22 170 99.40 99.40 4.48e-117 PDB 4EPX "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.22 170 98.80 98.80 6.67e-116 PDB 4EPY "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.22 170 98.80 98.80 6.67e-116 PDB 4L8G "Crystal Structure Of K-ras G12c, Gdp-bound" 98.22 170 99.40 99.40 5.64e-117 PDB 4LDJ "Crystal Structure Of A Gdp-bound G12c Oncogenic Mutant Of Human Gtpase Kras" 98.22 170 99.40 99.40 5.64e-117 PDB 4LPK "Crystal Structure Of K-ras Wt, Gdp-bound" 98.22 170 100.00 100.00 3.63e-118 PDB 4LRW "Crystal Structure Of K-ras G12c (cysteine-light), Gdp-bound" 98.22 170 97.59 97.59 2.72e-113 PDB 4LUC "Crystal Structure Of Small Molecule Disulfide 6 Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4LV6 "Crystal Structure Of Small Molecule Disulfide 4 Covalently Bound To K- Ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4LYF "Crystal Structure Of Small Molecule Vinylsulfonamide 8 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4LYH "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 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 2.72e-113 PDB 4M1O "Crystal Structure Of Small Molecule Vinylsulfonamide 7 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4M1S "Crystal Structure Of Small Molecule Vinylsulfonamide 13 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4M1T "Crystal Structure Of Small Molecule Vinylsulfonamide 14 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4M1W "Crystal Structure Of Small Molecule Vinylsulfonamide Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4M1Y "Crystal Structure Of Small Molecule Vinylsulfonamide 15 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4M21 "Crystal Structure Of Small Molecule Acrylamide 11 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 PDB 4M22 "Crystal Structure Of Small Molecule Acrylamide 16 Covalently Bound To K-ras G12c" 98.22 170 97.59 97.59 2.72e-113 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 5.64e-117 PDB 4OBE "Crystal Structure Of Gdp-bound Human Kras" 98.22 170 100.00 100.00 3.63e-118 PDB 4PZY "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.22 170 98.19 98.19 4.39e-114 PDB 4PZZ "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.22 170 98.19 98.19 1.38e-114 PDB 4Q01 "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.22 169 98.19 98.19 1.15e-114 PDB 4Q02 "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.22 170 98.19 98.19 1.38e-114 PDB 4Q03 "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.22 170 98.19 98.19 1.38e-114 PDB 4QL3 "Crystal Structure Of A Gdp-bound G12r Oncogenic Mutant Of Human Gtpase Kras" 98.22 170 99.40 99.40 5.89e-117 PDB 4TQ9 "Crystal Structure Of A Gdp-bound G12v Oncogenic Mutant Of Human Gtpase Kras" 98.22 169 99.40 99.40 6.86e-117 PDB 4TQA "Crystal Structure Of A Gdp-bound G13d Oncogenic Mutant Of Human Gtpase Kras" 98.22 169 99.40 99.40 4.73e-117 PDB 4WA7 "Crystal Structure Of A Gdp-bound Q61l Oncogenic Mutant Of Human Gt- Pase Kras" 98.22 170 99.40 99.40 4.63e-117 DBJ BAE33023 "unnamed protein product [Mus musculus]" 98.22 188 98.80 99.40 3.29e-117 DBJ BAE37609 "unnamed protein product [Mus musculus]" 98.22 188 99.40 100.00 4.08e-118 DBJ BAF85199 "unnamed protein product [Homo sapiens]" 98.22 188 100.00 100.00 8.94e-119 DBJ BAJ17756 "v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [synthetic construct]" 98.22 188 100.00 100.00 8.94e-119 EMBL CAA25624 "p21 protein [Homo sapiens]" 66.27 112 97.32 98.21 1.79e-72 EMBL CAA26295 "k-ras cellular oncogene [Mus musculus]" 98.22 188 99.40 100.00 4.08e-118 EMBL CAA37336 "K-ras [Xenopus laevis]" 98.22 187 98.19 98.19 1.43e-115 EMBL CAA59755 "turkey K-Ras [Meleagris gallopavo]" 98.22 188 100.00 100.00 9.34e-119 EMBL CAA73253 "proto-oncogene K-Ras2A [Xenopus laevis]" 97.63 189 97.58 98.79 1.06e-113 GB AAA35689 "PR310 c-K-ras oncogene, partial [Homo sapiens]" 88.76 150 98.00 98.67 2.91e-103 GB AAA35690 "PR371 c-K-ras oncogene, partial [Homo sapiens]" 88.76 150 98.00 98.67 6.98e-103 GB AAA36554 "c-Ki-ras p21 protein, partial [Homo sapiens]" 56.80 96 98.96 98.96 3.91e-62 GB AAA42011 "Ki-ras protein, partial [Rattus norvegicus]" 56.80 96 97.92 97.92 1.10e-60 GB AAA49189 "ras oncogene [Carassius auratus]" 98.22 183 96.99 99.40 7.79e-115 PIR A54321 "transforming protein c-Ki-ras-1, hepatic - rainbow trout (fragment)" 98.22 172 99.40 100.00 4.63e-118 PRF 0909262A "protein c-Ki-ras2" 98.22 189 97.59 99.40 5.67e-115 PRF 0909262B "protein c-Ki-ras2" 98.22 188 100.00 100.00 8.94e-119 PRF 2105181A "c-Ki-ras protooncogene" 98.22 227 96.99 99.40 1.88e-114 REF NP_001003744 "GTPase KRas [Danio rerio]" 98.22 188 97.59 98.19 1.66e-115 REF NP_001028153 "GTPase KRas precursor [Monodelphis domestica]" 98.22 188 99.40 99.40 1.91e-117 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 1.06e-113 REF NP_001095209 "GTPase KRas precursor [Xenopus laevis]" 98.22 187 98.19 98.19 1.43e-115 REF NP_001103471 "GTPase KRas [Bos taurus]" 98.22 188 100.00 100.00 8.94e-119 SP O42277 "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" 98.22 188 98.80 100.00 5.73e-118 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 5.67e-115 SP P05774 "RecName: Full=Ras-like protein" 98.22 183 96.99 99.40 7.79e-115 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 2.48e-114 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 2.48e-114 TPG DAA29418 "TPA: v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [Bos taurus]" 98.22 188 100.00 100.00 8.94e-119 stop_ save_ ############# # Ligands # ############# save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common "entity_GDP (GUANOSINE-5'-DIPHOSPHATE)" _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K-Ras Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $K-Ras 'recombinant technology' . Escherichia coli . BL21-Gold 'modified pET28b' 'TEV protease cleavage site was engineered into the plasmid.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_K-Ras-GDP _Saveframe_category sample _Sample_type solution _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' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $K-Ras 0.500 mM '[U-2H; U-13C; U-15N]' HEPES 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MgCl2 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_K-Ras-GDP_2 _Saveframe_category sample _Sample_type solution _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' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $K-Ras 0.500 mM '[U-13C; U-15N]' HEPES 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MgCl2 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $K-Ras-GDP save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $K-Ras-GDP save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $K-Ras-GDP save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $K-Ras-GDP save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $K-Ras-GDP save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $K-Ras-GDP save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $K-Ras-GDP save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $K-Ras-GDP_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $K-Ras-GDP_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $K-Ras-GDP_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _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. ; loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HN(CO)CACB' '2D 1H-13C HSQC' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $K-Ras-GDP $K-Ras-GDP_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name K-Ras _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 MET HA H 4.476 0.000 1 2 4 4 MET HB2 H 1.909 0.000 2 3 4 4 MET HB3 H 1.881 0.000 2 4 5 5 THR H H 8.547 0.012 1 5 5 5 THR HA H 3.869 0.022 1 6 5 5 THR HB H 3.876 0.000 1 7 5 5 THR C C 172.093 0.013 1 8 5 5 THR CA C 63.137 0.126 1 9 5 5 THR CB C 68.917 0.020 1 10 5 5 THR N N 123.120 0.034 1 11 6 6 GLU H H 8.192 0.008 1 12 6 6 GLU HA H 5.291 0.000 1 13 6 6 GLU HB2 H 1.877 0.008 2 14 6 6 GLU HB3 H 1.793 0.000 2 15 6 6 GLU C C 175.047 0.020 1 16 6 6 GLU CA C 53.389 0.129 1 17 6 6 GLU CB C 31.322 0.094 1 18 6 6 GLU CG C 35.620 0.000 1 19 6 6 GLU N N 126.621 0.032 1 20 7 7 TYR H H 8.679 0.006 1 21 7 7 TYR HA H 5.197 0.000 1 22 7 7 TYR C C 174.519 0.019 1 23 7 7 TYR CA C 56.092 0.047 1 24 7 7 TYR CB C 40.791 0.030 1 25 7 7 TYR N N 121.780 0.065 1 26 8 8 LYS H H 9.144 0.002 1 27 8 8 LYS HA H 5.316 0.040 1 28 8 8 LYS HB2 H 1.808 0.000 2 29 8 8 LYS HB3 H 1.906 0.000 2 30 8 8 LYS C C 175.387 0.037 1 31 8 8 LYS CA C 54.877 0.029 1 32 8 8 LYS CB C 32.087 0.132 1 33 8 8 LYS N N 124.759 0.035 1 34 9 9 LEU H H 9.450 0.003 1 35 9 9 LEU C C 175.526 0.000 1 36 9 9 LEU CA C 51.954 0.051 1 37 9 9 LEU CB C 43.056 0.073 1 38 9 9 LEU N N 126.590 0.089 1 39 10 10 VAL H H 7.846 0.002 1 40 10 10 VAL HA H 4.391 0.006 1 41 10 10 VAL HB H 1.893 0.000 1 42 10 10 VAL C C 174.185 0.034 1 43 10 10 VAL CA C 60.644 0.145 1 44 10 10 VAL CB C 33.412 0.049 1 45 10 10 VAL N N 120.433 0.158 1 46 11 11 VAL H H 8.912 0.002 1 47 11 11 VAL HA H 4.715 0.000 1 48 11 11 VAL C C 175.478 0.013 1 49 11 11 VAL CA C 61.676 0.062 1 50 11 11 VAL CB C 31.675 0.036 1 51 11 11 VAL N N 129.248 0.066 1 52 12 12 VAL H H 9.139 0.004 1 53 12 12 VAL HA H 4.602 0.001 1 54 12 12 VAL HB H 2.114 0.000 1 55 12 12 VAL C C 172.869 0.004 1 56 12 12 VAL CA C 58.757 0.061 1 57 12 12 VAL CB C 34.641 0.015 1 58 12 12 VAL N N 121.041 0.057 1 59 13 13 GLY H H 7.067 0.013 1 60 13 13 GLY HA2 H 2.935 0.000 2 61 13 13 GLY HA3 H 2.927 0.000 2 62 13 13 GLY C C 172.694 0.015 1 63 13 13 GLY CA C 43.273 0.046 1 64 13 13 GLY N N 107.662 0.023 1 65 14 14 ALA H H 9.135 0.009 1 66 14 14 ALA HA H 4.485 0.000 1 67 14 14 ALA HB H 1.642 0.000 1 68 14 14 ALA C C 177.450 0.008 1 69 14 14 ALA CA C 52.153 0.036 1 70 14 14 ALA CB C 18.591 0.028 1 71 14 14 ALA N N 124.049 0.061 1 72 15 15 GLY H H 8.572 0.011 1 73 15 15 GLY C C 175.926 0.019 1 74 15 15 GLY CA C 46.479 0.092 1 75 15 15 GLY N N 106.676 0.042 1 76 16 16 GLY H H 10.518 0.003 1 77 16 16 GLY HA2 H 4.256 0.000 2 78 16 16 GLY HA3 H 4.273 0.000 2 79 16 16 GLY C C 175.236 0.013 1 80 16 16 GLY CA C 45.816 0.047 1 81 16 16 GLY N N 115.588 0.113 1 82 17 17 VAL H H 7.628 0.002 1 83 17 17 VAL HA H 4.127 0.007 1 84 17 17 VAL HB H 2.094 0.000 1 85 17 17 VAL C C 174.485 0.014 1 86 17 17 VAL CA C 62.283 0.079 1 87 17 17 VAL CB C 31.272 0.017 1 88 17 17 VAL N N 113.908 0.064 1 89 18 18 GLY H H 8.550 0.006 1 90 18 18 GLY HA2 H 4.729 0.004 2 91 18 18 GLY HA3 H 4.279 0.017 2 92 18 18 GLY C C 173.859 0.017 1 93 18 18 GLY CA C 45.639 0.051 1 94 18 18 GLY N N 109.870 0.028 1 95 19 19 LYS H H 10.553 0.007 1 96 19 19 LYS C C 179.736 0.005 1 97 19 19 LYS CA C 60.708 0.025 1 98 19 19 LYS CB C 28.673 0.014 1 99 19 19 LYS N N 125.779 0.055 1 100 20 20 SER H H 9.295 0.001 1 101 20 20 SER C C 175.746 0.023 1 102 20 20 SER CA C 60.854 0.134 1 103 20 20 SER N N 120.780 0.016 1 104 21 21 ALA H H 9.451 0.002 1 105 21 21 ALA HA H 3.885 0.000 1 106 21 21 ALA HB H 1.397 0.000 1 107 21 21 ALA C C 182.128 0.003 1 108 21 21 ALA CA C 53.939 0.061 1 109 21 21 ALA CB C 17.729 0.007 1 110 21 21 ALA N N 125.663 0.017 1 111 22 22 LEU H H 8.990 0.007 1 112 22 22 LEU HA H 3.872 0.015 1 113 22 22 LEU HB2 H 2.211 0.000 2 114 22 22 LEU HB3 H 2.234 0.000 2 115 22 22 LEU C C 177.688 0.003 1 116 22 22 LEU CA C 58.347 0.062 1 117 22 22 LEU CB C 42.284 0.007 1 118 22 22 LEU N N 120.754 0.058 1 119 23 23 THR H H 7.659 0.006 1 120 23 23 THR C C 175.939 0.013 1 121 23 23 THR CA C 68.059 0.172 1 122 23 23 THR CB C 66.874 0.012 1 123 23 23 THR N N 117.214 0.071 1 124 24 24 ILE H H 8.843 0.002 1 125 24 24 ILE C C 179.201 0.007 1 126 24 24 ILE CA C 64.146 0.064 1 127 24 24 ILE CB C 35.335 0.007 1 128 24 24 ILE N N 121.057 0.017 1 129 25 25 GLN H H 7.820 0.005 1 130 25 25 GLN HA H 4.345 0.000 1 131 25 25 GLN C C 179.329 0.027 1 132 25 25 GLN CA C 58.647 0.028 1 133 25 25 GLN CB C 28.751 0.016 1 134 25 25 GLN N N 121.208 0.034 1 135 26 26 LEU H H 7.630 0.005 1 136 26 26 LEU C C 178.268 0.011 1 137 26 26 LEU CA C 57.636 0.051 1 138 26 26 LEU CB C 39.600 0.015 1 139 26 26 LEU N N 121.117 0.034 1 140 27 27 ILE H H 7.995 0.002 1 141 27 27 ILE HA H 3.668 0.000 1 142 27 27 ILE C C 177.644 0.005 1 143 27 27 ILE CA C 61.811 0.057 1 144 27 27 ILE CB C 36.503 0.011 1 145 27 27 ILE N N 114.426 0.034 1 146 28 28 GLN H H 8.957 0.008 1 147 28 28 GLN HA H 4.555 0.005 1 148 28 28 GLN HB2 H 1.827 0.000 2 149 28 28 GLN HB3 H 2.190 0.000 2 150 28 28 GLN C C 176.325 0.011 1 151 28 28 GLN CA C 54.815 0.060 1 152 28 28 GLN CB C 29.587 0.029 1 153 28 28 GLN N N 116.472 0.057 1 154 29 29 ASN H H 7.939 0.007 1 155 29 29 ASN HA H 4.837 0.000 1 156 29 29 ASN HB2 H 2.813 0.000 2 157 29 29 ASN HB3 H 3.114 0.000 2 158 29 29 ASN C C 174.006 0.021 1 159 29 29 ASN CA C 54.130 0.002 1 160 29 29 ASN CB C 36.674 0.043 1 161 29 29 ASN N N 116.454 0.103 1 162 30 30 HIS H H 6.713 0.006 1 163 30 30 HIS C C 172.736 0.009 1 164 30 30 HIS CA C 54.251 0.080 1 165 30 30 HIS CB C 32.392 0.009 1 166 30 30 HIS N N 112.003 0.190 1 167 31 31 PHE H H 8.416 0.006 1 168 31 31 PHE C C 174.608 0.009 1 169 31 31 PHE CA C 54.799 0.068 1 170 31 31 PHE CB C 39.242 0.003 1 171 31 31 PHE N N 122.432 0.016 1 172 32 32 VAL H H 7.673 0.003 1 173 32 32 VAL C C 173.524 0.014 1 174 32 32 VAL CA C 59.570 0.031 1 175 32 32 VAL CB C 31.680 0.015 1 176 32 32 VAL N N 126.277 0.017 1 177 33 33 ASP H H 7.704 0.002 1 178 33 33 ASP HA H 4.003 0.006 1 179 33 33 ASP HB2 H 2.464 0.000 2 180 33 33 ASP HB3 H 2.460 0.000 2 181 33 33 ASP C C 176.215 0.009 1 182 33 33 ASP CA C 54.207 0.146 1 183 33 33 ASP CB C 40.918 0.104 1 184 33 33 ASP N N 122.561 0.014 1 185 34 34 GLU H H 7.645 0.006 1 186 34 34 GLU HA H 4.404 0.002 1 187 34 34 GLU HB2 H 1.856 0.000 2 188 34 34 GLU HB3 H 1.968 0.000 2 189 34 34 GLU C C 174.322 0.013 1 190 34 34 GLU CA C 55.156 0.048 1 191 34 34 GLU CB C 29.859 0.006 1 192 34 34 GLU N N 119.510 0.106 1 193 35 35 TYR H H 8.760 0.007 1 194 35 35 TYR C C 175.316 0.006 1 195 35 35 TYR CA C 58.380 0.036 1 196 35 35 TYR CB C 39.242 0.014 1 197 35 35 TYR N N 126.042 0.119 1 198 36 36 ASP H H 7.828 0.002 1 199 36 36 ASP C C 176.382 0.000 1 200 36 36 ASP CA C 52.194 0.017 1 201 36 36 ASP CB C 41.002 0.000 1 202 36 36 ASP N N 129.238 0.013 1 203 37 37 PRO C C 178.590 0.004 1 204 37 37 PRO CA C 63.534 0.024 1 205 37 37 PRO CB C 32.374 0.001 1 206 38 38 THR H H 8.962 0.001 1 207 38 38 THR HA H 4.347 0.014 1 208 38 38 THR HB H 4.335 0.000 1 209 38 38 THR C C 174.712 0.074 1 210 38 38 THR CA C 61.699 0.111 1 211 38 38 THR CB C 69.684 0.138 1 212 38 38 THR N N 110.423 0.012 1 213 39 39 ILE H H 6.795 0.006 1 214 39 39 ILE C C 174.859 0.020 1 215 39 39 ILE CA C 61.647 0.048 1 216 39 39 ILE CB C 37.291 0.010 1 217 39 39 ILE N N 121.329 0.033 1 218 40 40 GLU H H 8.374 0.002 1 219 40 40 GLU HA H 5.029 0.006 1 220 40 40 GLU HB2 H 2.014 0.000 2 221 40 40 GLU HB3 H 2.015 0.000 2 222 40 40 GLU C C 174.199 0.015 1 223 40 40 GLU CA C 54.151 0.054 1 224 40 40 GLU CB C 31.815 0.073 1 225 40 40 GLU N N 132.466 0.013 1 226 41 41 ASP H H 8.104 0.006 1 227 41 41 ASP C C 173.302 0.041 1 228 41 41 ASP CA C 52.120 0.042 1 229 41 41 ASP CB C 43.078 0.008 1 230 41 41 ASP N N 124.873 0.076 1 231 42 42 SER H H 8.367 0.002 1 232 42 42 SER HA H 5.687 0.003 1 233 42 42 SER HB2 H 3.688 0.000 2 234 42 42 SER HB3 H 3.477 0.000 2 235 42 42 SER C C 173.426 0.004 1 236 42 42 SER CA C 55.166 0.220 1 237 42 42 SER CB C 65.340 0.059 1 238 42 42 SER N N 114.367 0.008 1 239 43 43 TYR H H 9.056 0.001 1 240 43 43 TYR HA H 4.632 0.000 1 241 43 43 TYR HB2 H 2.875 0.000 2 242 43 43 TYR HB3 H 2.867 0.000 2 243 43 43 TYR C C 174.279 0.004 1 244 43 43 TYR CA C 56.462 0.023 1 245 43 43 TYR CB C 42.447 0.034 1 246 43 43 TYR N N 121.731 0.005 1 247 44 44 ARG H H 8.339 0.006 1 248 44 44 ARG HA H 5.865 0.000 1 249 44 44 ARG HB2 H 1.752 0.000 2 250 44 44 ARG HB3 H 1.750 0.000 2 251 44 44 ARG C C 176.386 0.012 1 252 44 44 ARG CA C 53.834 0.112 1 253 44 44 ARG CB C 33.061 0.013 1 254 44 44 ARG N N 120.473 0.051 1 255 45 45 LYS H H 8.617 0.004 1 256 45 45 LYS C C 173.774 0.014 1 257 45 45 LYS CA C 55.124 0.031 1 258 45 45 LYS CB C 36.962 0.012 1 259 45 45 LYS N N 122.196 0.024 1 260 46 46 GLN H H 8.785 0.002 1 261 46 46 GLN HA H 5.254 0.000 1 262 46 46 GLN HB2 H 1.938 0.000 2 263 46 46 GLN HB3 H 1.959 0.000 2 264 46 46 GLN C C 175.256 0.013 1 265 46 46 GLN CA C 55.101 0.045 1 266 46 46 GLN CB C 28.942 0.013 1 267 46 46 GLN N N 129.089 0.004 1 268 47 47 VAL H H 9.043 0.006 1 269 47 47 VAL C C 173.187 0.006 1 270 47 47 VAL CA C 59.086 0.019 1 271 47 47 VAL CB C 35.214 0.009 1 272 47 47 VAL N N 121.455 0.098 1 273 48 48 VAL H H 8.080 0.002 1 274 48 48 VAL C C 175.461 0.006 1 275 48 48 VAL CA C 61.315 0.021 1 276 48 48 VAL CB C 31.368 0.000 1 277 48 48 VAL N N 121.891 0.012 1 278 49 49 ILE H H 8.169 0.002 1 279 49 49 ILE C C 176.368 0.005 1 280 49 49 ILE CA C 59.804 0.049 1 281 49 49 ILE CB C 39.006 0.011 1 282 49 49 ILE N N 126.116 0.005 1 283 50 50 ASP H H 9.438 0.002 1 284 50 50 ASP HA H 4.265 0.000 1 285 50 50 ASP HB2 H 2.763 0.000 2 286 50 50 ASP HB3 H 2.787 0.000 2 287 50 50 ASP C C 176.189 0.026 1 288 50 50 ASP CA C 54.885 0.049 1 289 50 50 ASP CB C 38.738 0.074 1 290 50 50 ASP N N 130.685 0.020 1 291 51 51 GLY H H 8.235 0.013 1 292 51 51 GLY C C 173.259 0.008 1 293 51 51 GLY CA C 44.820 0.064 1 294 51 51 GLY N N 103.364 0.074 1 295 52 52 GLU H H 7.644 0.006 1 296 52 52 GLU HA H 4.693 0.000 1 297 52 52 GLU HB2 H 1.842 0.000 2 298 52 52 GLU HB3 H 2.051 0.000 2 299 52 52 GLU C C 175.625 0.009 1 300 52 52 GLU CA C 54.357 0.058 1 301 52 52 GLU CB C 31.059 0.010 1 302 52 52 GLU N N 122.556 0.095 1 303 53 53 THR H H 8.887 0.007 1 304 53 53 THR HA H 4.075 0.012 1 305 53 53 THR HB H 4.049 0.033 1 306 53 53 THR C C 173.588 0.013 1 307 53 53 THR CA C 63.143 0.190 1 308 53 53 THR CB C 67.983 0.074 1 309 53 53 THR N N 125.766 0.015 1 310 54 54 CYS H H 9.348 0.004 1 311 54 54 CYS HA H 5.113 0.000 1 312 54 54 CYS HB2 H 2.789 0.000 2 313 54 54 CYS HB3 H 3.002 0.000 2 314 54 54 CYS C C 171.103 0.010 1 315 54 54 CYS CA C 55.957 0.036 1 316 54 54 CYS CB C 30.893 0.038 1 317 54 54 CYS N N 124.300 0.024 1 318 55 55 LEU H H 8.761 0.003 1 319 55 55 LEU HA H 4.948 0.000 1 320 55 55 LEU HB2 H 1.468 0.000 2 321 55 55 LEU HB3 H 1.614 0.000 2 322 55 55 LEU C C 174.993 0.014 1 323 55 55 LEU CA C 53.025 0.033 1 324 55 55 LEU CB C 43.223 0.020 1 325 55 55 LEU N N 122.799 0.102 1 326 56 56 LEU H H 8.999 0.005 1 327 56 56 LEU C C 174.329 0.020 1 328 56 56 LEU CA C 53.144 0.074 1 329 56 56 LEU CB C 41.079 0.016 1 330 56 56 LEU N N 123.798 0.032 1 331 57 57 ASP H H 8.703 0.002 1 332 57 57 ASP HA H 5.155 0.000 1 333 57 57 ASP HB2 H 2.262 0.000 2 334 57 57 ASP HB3 H 2.904 0.000 2 335 57 57 ASP C C 174.951 0.021 1 336 57 57 ASP CA C 52.758 0.106 1 337 57 57 ASP CB C 41.766 0.068 1 338 57 57 ASP N N 126.013 0.007 1 339 58 58 ILE H H 9.169 0.006 1 340 58 58 ILE C C 175.054 0.040 1 341 58 58 ILE CA C 59.726 0.046 1 342 58 58 ILE CB C 40.769 0.119 1 343 58 58 ILE N N 124.152 0.087 1 344 59 59 LEU H H 8.719 0.002 1 345 59 59 LEU C C 173.705 0.017 1 346 59 59 LEU CA C 53.629 0.028 1 347 59 59 LEU CB C 41.695 0.059 1 348 59 59 LEU N N 127.880 0.008 1 349 60 60 ASP H H 8.425 0.002 1 350 60 60 ASP C C 175.503 0.003 1 351 60 60 ASP CA C 52.773 0.058 1 352 60 60 ASP CB C 40.863 0.181 1 353 60 60 ASP N N 129.499 0.011 1 354 61 61 THR H H 6.734 0.002 1 355 61 61 THR HA H 4.665 0.000 1 356 61 61 THR HB H 4.287 0.000 1 357 61 61 THR C C 173.906 0.012 1 358 61 61 THR CA C 61.194 0.140 1 359 61 61 THR CB C 71.320 0.106 1 360 61 61 THR N N 110.541 0.009 1 361 62 62 ALA H H 9.093 0.002 1 362 62 62 ALA HA H 4.832 0.000 1 363 62 62 ALA HB H 1.371 0.000 1 364 62 62 ALA C C 178.106 0.011 1 365 62 62 ALA CA C 51.268 0.057 1 366 62 62 ALA CB C 20.010 0.007 1 367 62 62 ALA N N 121.729 0.007 1 368 63 63 GLY H H 8.227 0.012 1 369 63 63 GLY C C 175.024 0.019 1 370 63 63 GLY CA C 45.747 0.065 1 371 63 63 GLY N N 108.344 0.040 1 372 64 64 GLN H H 8.548 0.005 1 373 64 64 GLN HA H 4.409 0.000 1 374 64 64 GLN HB2 H 2.094 0.000 2 375 64 64 GLN HB3 H 2.296 0.000 2 376 64 64 GLN C C 176.604 0.186 1 377 64 64 GLN CA C 55.761 0.033 1 378 64 64 GLN CB C 28.509 0.024 1 379 64 64 GLN N N 119.526 0.082 1 380 65 65 GLU H H 8.688 0.013 1 381 65 65 GLU HA H 4.236 0.000 1 382 65 65 GLU HB2 H 2.006 0.000 2 383 65 65 GLU HB3 H 2.129 0.000 2 384 65 65 GLU C C 176.897 0.074 1 385 65 65 GLU CA C 57.211 0.020 1 386 65 65 GLU CB C 28.855 0.039 1 387 65 65 GLU N N 120.944 0.053 1 388 66 66 GLU H H 8.251 0.013 1 389 66 66 GLU HA H 4.249 0.000 1 390 66 66 GLU HB2 H 1.937 0.000 2 391 66 66 GLU HB3 H 1.954 0.000 2 392 66 66 GLU C C 175.939 0.019 1 393 66 66 GLU CA C 56.171 0.074 1 394 66 66 GLU CB C 29.611 0.115 1 395 66 66 GLU N N 120.381 0.082 1 396 67 67 TYR H H 8.252 0.003 1 397 67 67 TYR HA H 4.562 0.000 1 398 67 67 TYR HB2 H 3.822 0.000 2 399 67 67 TYR HB3 H 3.962 0.000 2 400 67 67 TYR C C 175.652 0.013 1 401 67 67 TYR CA C 57.842 0.033 1 402 67 67 TYR CB C 37.650 0.018 1 403 67 67 TYR N N 121.575 0.113 1 404 68 68 SER H H 7.838 0.003 1 405 68 68 SER C C 174.247 0.000 1 406 68 68 SER CA C 56.453 0.013 1 407 68 68 SER CB C 63.404 0.000 1 408 68 68 SER N N 120.296 0.112 1 409 69 69 ALA H H 8.213 0.005 1 410 69 69 ALA HA H 4.166 0.000 1 411 69 69 ALA HB H 1.512 0.000 1 412 69 69 ALA C C 180.171 0.042 1 413 69 69 ALA CA C 54.876 0.006 1 414 69 69 ALA CB C 17.455 0.031 1 415 69 69 ALA N N 121.869 0.011 1 416 70 70 MET H H 8.213 0.004 1 417 70 70 MET C C 177.605 0.015 1 418 70 70 MET CA C 57.374 0.041 1 419 70 70 MET CB C 31.774 0.004 1 420 70 70 MET N N 118.171 0.083 1 421 71 71 ARG H H 7.824 0.000 1 422 71 71 ARG HA H 3.812 0.000 1 423 71 71 ARG HB2 H 1.834 0.000 2 424 71 71 ARG HB3 H 1.828 0.000 2 425 71 71 ARG C C 178.005 0.015 1 426 71 71 ARG CA C 58.595 0.024 1 427 71 71 ARG CB C 28.762 0.018 1 428 71 71 ARG N N 121.277 0.027 1 429 72 72 ASP H H 8.075 0.002 1 430 72 72 ASP HA H 4.840 0.000 1 431 72 72 ASP HB2 H 2.718 0.000 2 432 72 72 ASP HB3 H 2.801 0.000 2 433 72 72 ASP C C 178.057 0.053 1 434 72 72 ASP CA C 57.199 0.017 1 435 72 72 ASP CB C 40.435 0.003 1 436 72 72 ASP N N 118.843 0.049 1 437 73 73 GLN H H 7.797 0.006 1 438 73 73 GLN HA H 4.091 0.000 1 439 73 73 GLN HB2 H 2.206 0.000 2 440 73 73 GLN HB3 H 2.215 0.000 2 441 73 73 GLN C C 179.502 0.013 1 442 73 73 GLN CA C 58.675 0.041 1 443 73 73 GLN CB C 27.460 0.043 1 444 73 73 GLN N N 117.872 0.068 1 445 74 74 TYR H H 8.222 0.004 1 446 74 74 TYR C C 178.530 0.011 1 447 74 74 TYR CA C 60.648 0.059 1 448 74 74 TYR CB C 37.226 0.017 1 449 74 74 TYR N N 120.296 0.048 1 450 75 75 MET H H 8.498 0.002 1 451 75 75 MET C C 177.088 0.015 1 452 75 75 MET CA C 57.935 0.018 1 453 75 75 MET CB C 30.786 0.010 1 454 75 75 MET N N 119.057 0.008 1 455 76 76 ARG H H 7.912 0.002 1 456 76 76 ARG HB2 H 1.953 0.000 2 457 76 76 ARG HB3 H 1.964 0.006 2 458 76 76 ARG C C 179.071 0.004 1 459 76 76 ARG CA C 59.071 0.045 1 460 76 76 ARG CB C 29.791 0.142 1 461 76 76 ARG N N 115.755 0.014 1 462 77 77 THR H H 7.862 0.002 1 463 77 77 THR HA H 4.293 0.000 1 464 77 77 THR HB H 4.401 0.000 1 465 77 77 THR C C 175.562 0.017 1 466 77 77 THR CA C 61.944 0.040 1 467 77 77 THR CB C 69.593 0.026 1 468 77 77 THR N N 108.213 0.063 1 469 78 78 GLY H H 7.922 0.007 1 470 78 78 GLY HA2 H 3.409 0.006 2 471 78 78 GLY HA3 H 3.566 0.011 2 472 78 78 GLY C C 172.821 0.012 1 473 78 78 GLY CA C 45.785 0.066 1 474 78 78 GLY N N 111.556 0.076 1 475 79 79 GLU H H 8.977 0.007 1 476 79 79 GLU HA H 4.509 0.007 1 477 79 79 GLU HB2 H 2.225 0.000 2 478 79 79 GLU HB3 H 2.346 0.000 2 479 79 79 GLU C C 176.472 0.033 1 480 79 79 GLU CA C 56.358 0.059 1 481 79 79 GLU CB C 31.454 0.016 1 482 79 79 GLU N N 122.703 0.049 1 483 80 80 GLY H H 7.114 0.006 1 484 80 80 GLY HA2 H 3.222 0.000 2 485 80 80 GLY HA3 H 3.205 0.007 2 486 80 80 GLY C C 170.638 0.011 1 487 80 80 GLY CA C 45.073 0.033 1 488 80 80 GLY N N 101.171 0.035 1 489 81 81 PHE H H 8.182 0.009 1 490 81 81 PHE HA H 5.456 0.006 1 491 81 81 PHE HB2 H 2.816 0.000 2 492 81 81 PHE HB3 H 2.800 0.000 2 493 81 81 PHE C C 173.647 0.024 1 494 81 81 PHE CA C 56.336 0.120 1 495 81 81 PHE CB C 42.119 0.064 1 496 81 81 PHE N N 121.853 0.108 1 497 82 82 LEU H H 9.165 0.002 1 498 82 82 LEU HB2 H 1.217 0.000 2 499 82 82 LEU HB3 H 1.642 0.000 2 500 82 82 LEU C C 174.718 0.029 1 501 82 82 LEU CA C 53.480 0.114 1 502 82 82 LEU CG C 25.939 0.000 1 503 82 82 LEU N N 126.554 0.040 1 504 83 83 CYS H H 8.682 0.003 1 505 83 83 CYS HA H 3.002 0.000 1 506 83 83 CYS HB2 H 2.704 0.000 2 507 83 83 CYS HB3 H 2.690 0.000 2 508 83 83 CYS C C 172.794 0.025 1 509 83 83 CYS CA C 57.184 0.030 1 510 83 83 CYS CB C 27.070 0.015 1 511 83 83 CYS N N 124.626 0.029 1 512 84 84 VAL H H 8.940 0.007 1 513 84 84 VAL HA H 5.073 0.000 1 514 84 84 VAL HB H 1.837 0.000 1 515 84 84 VAL C C 175.019 0.021 1 516 84 84 VAL CA C 60.912 0.033 1 517 84 84 VAL CB C 32.447 0.023 1 518 84 84 VAL N N 126.474 0.026 1 519 85 85 PHE H H 9.258 0.005 1 520 85 85 PHE HA H 5.031 0.000 1 521 85 85 PHE HB2 H 2.921 0.000 2 522 85 85 PHE HB3 H 2.940 0.000 2 523 85 85 PHE C C 171.237 0.006 1 524 85 85 PHE CA C 54.800 0.043 1 525 85 85 PHE CB C 39.970 0.035 1 526 85 85 PHE N N 123.863 0.061 1 527 86 86 ALA H H 8.743 0.003 1 528 86 86 ALA HA H 5.083 0.000 1 529 86 86 ALA HB H 1.518 0.000 1 530 86 86 ALA C C 179.323 0.015 1 531 86 86 ALA CA C 49.329 0.112 1 532 86 86 ALA CB C 20.782 0.022 1 533 86 86 ALA N N 121.721 0.013 1 534 87 87 ILE H H 8.458 0.003 1 535 87 87 ILE C C 174.165 0.017 1 536 87 87 ILE CA C 62.862 0.038 1 537 87 87 ILE CB C 37.446 0.000 1 538 87 87 ILE N N 113.972 0.084 1 539 88 88 ASN H H 7.855 0.002 1 540 88 88 ASN HA H 3.982 0.014 1 541 88 88 ASN HB2 H 2.453 0.004 2 542 88 88 ASN HB3 H 2.439 0.005 2 543 88 88 ASN C C 174.660 0.016 1 544 88 88 ASN CA C 51.733 0.094 1 545 88 88 ASN CB C 37.508 0.135 1 546 88 88 ASN N N 117.297 0.013 1 547 89 89 ASN H H 7.855 0.002 1 548 89 89 ASN HA H 4.516 0.022 1 549 89 89 ASN HB2 H 2.703 0.000 2 550 89 89 ASN HB3 H 2.694 0.012 2 551 89 89 ASN C C 174.950 0.002 1 552 89 89 ASN CA C 52.345 0.159 1 553 89 89 ASN CB C 40.318 0.191 1 554 89 89 ASN N N 119.665 0.077 1 555 90 90 THR H H 8.674 0.009 1 556 90 90 THR HA H 3.873 0.019 1 557 90 90 THR HB H 4.156 0.041 1 558 90 90 THR C C 176.191 0.066 1 559 90 90 THR CA C 66.211 0.164 1 560 90 90 THR CB C 67.910 0.064 1 561 90 90 THR N N 121.645 0.081 1 562 91 91 LYS H H 8.383 0.010 1 563 91 91 LYS HA H 2.900 0.000 1 564 91 91 LYS HB2 H 1.959 0.000 2 565 91 91 LYS HB3 H 2.071 0.000 2 566 91 91 LYS C C 178.136 0.009 1 567 91 91 LYS CA C 58.911 0.066 1 568 91 91 LYS CB C 30.449 0.010 1 569 91 91 LYS N N 124.449 0.074 1 570 92 92 SER H H 8.049 0.002 1 571 92 92 SER HA H 3.677 0.001 1 572 92 92 SER HB2 H 4.157 0.000 2 573 92 92 SER HB3 H 4.269 0.000 2 574 92 92 SER C C 175.801 0.000 1 575 92 92 SER CA C 61.353 0.180 1 576 92 92 SER CB C 62.987 0.012 1 577 92 92 SER N N 114.671 0.042 1 578 93 93 PHE H H 7.376 0.002 1 579 93 93 PHE HA H 4.512 0.011 1 580 93 93 PHE C C 177.309 0.013 1 581 93 93 PHE CA C 59.414 0.019 1 582 93 93 PHE CB C 39.399 0.011 1 583 93 93 PHE N N 125.006 0.015 1 584 94 94 GLU H H 8.398 0.002 1 585 94 94 GLU HA H 3.815 0.000 1 586 94 94 GLU HB2 H 2.122 0.000 2 587 94 94 GLU HB3 H 2.298 0.000 2 588 94 94 GLU C C 179.629 0.005 1 589 94 94 GLU CA C 58.657 0.048 1 590 94 94 GLU CB C 28.345 0.009 1 591 94 94 GLU N N 122.145 0.081 1 592 95 95 ASP H H 8.442 0.002 1 593 95 95 ASP HB2 H 2.923 0.000 2 594 95 95 ASP HB3 H 2.950 0.000 2 595 95 95 ASP C C 177.638 0.007 1 596 95 95 ASP CA C 55.719 0.044 1 597 95 95 ASP CB C 40.632 0.011 1 598 95 95 ASP N N 117.239 0.056 1 599 96 96 ILE H H 7.553 0.007 1 600 96 96 ILE C C 177.368 0.006 1 601 96 96 ILE CA C 62.190 0.018 1 602 96 96 ILE CB C 33.519 0.013 1 603 96 96 ILE N N 121.005 0.035 1 604 97 97 HIS H H 7.617 0.005 1 605 97 97 HIS HA H 4.230 0.000 1 606 97 97 HIS HB2 H 2.935 0.000 2 607 97 97 HIS HB3 H 3.167 0.000 2 608 97 97 HIS C C 177.154 0.012 1 609 97 97 HIS CA C 59.638 0.038 1 610 97 97 HIS CB C 30.130 0.005 1 611 97 97 HIS N N 117.239 0.023 1 612 98 98 HIS H H 7.196 0.006 1 613 98 98 HIS HA H 4.231 0.000 1 614 98 98 HIS HB2 H 3.031 0.000 2 615 98 98 HIS HB3 H 3.013 0.000 2 616 98 98 HIS C C 178.483 0.000 1 617 98 98 HIS CA C 58.361 0.043 1 618 98 98 HIS CB C 28.948 0.052 1 619 98 98 HIS N N 117.558 0.086 1 620 99 99 TYR H H 7.617 0.003 1 621 99 99 TYR HB2 H 1.769 0.009 2 622 99 99 TYR HB3 H 1.808 0.000 2 623 99 99 TYR C C 177.866 0.029 1 624 99 99 TYR CA C 62.638 0.026 1 625 99 99 TYR CB C 36.932 0.125 1 626 99 99 TYR N N 119.053 0.059 1 627 100 100 ARG H H 8.462 0.003 1 628 100 100 ARG HA H 4.208 0.000 1 629 100 100 ARG HB2 H 1.986 0.000 2 630 100 100 ARG HB3 H 2.036 0.000 2 631 100 100 ARG C C 177.679 0.020 1 632 100 100 ARG CA C 59.461 0.014 1 633 100 100 ARG CB C 27.866 0.025 1 634 100 100 ARG N N 119.228 0.035 1 635 101 101 GLU H H 7.909 0.004 1 636 101 101 GLU HA H 3.771 0.001 1 637 101 101 GLU HB2 H 1.986 0.000 2 638 101 101 GLU HB3 H 1.982 0.000 2 639 101 101 GLU C C 178.927 0.005 1 640 101 101 GLU CA C 58.560 0.086 1 641 101 101 GLU CB C 28.283 0.034 1 642 101 101 GLU N N 117.977 0.047 1 643 102 102 GLN H H 7.763 0.006 1 644 102 102 GLN HA H 3.896 0.000 1 645 102 102 GLN HB2 H 2.032 0.000 2 646 102 102 GLN HB3 H 2.058 0.000 2 647 102 102 GLN C C 177.979 0.006 1 648 102 102 GLN CA C 58.454 0.012 1 649 102 102 GLN CB C 27.619 0.043 1 650 102 102 GLN N N 119.698 0.079 1 651 103 103 ILE H H 7.699 0.014 1 652 103 103 ILE HB H 1.596 0.000 1 653 103 103 ILE C C 177.205 0.011 1 654 103 103 ILE CA C 64.777 0.065 1 655 103 103 ILE CB C 36.960 0.001 1 656 103 103 ILE N N 120.314 0.059 1 657 104 104 LYS H H 7.774 0.003 1 658 104 104 LYS HA H 3.950 0.000 1 659 104 104 LYS HB2 H 1.777 0.000 2 660 104 104 LYS HB3 H 1.704 0.000 2 661 104 104 LYS C C 179.433 0.005 1 662 104 104 LYS CA C 59.157 0.043 1 663 104 104 LYS CB C 31.199 0.009 1 664 104 104 LYS N N 117.789 0.035 1 665 105 105 ARG H H 7.713 0.003 1 666 105 105 ARG HA H 4.103 0.000 1 667 105 105 ARG HB2 H 1.894 0.000 2 668 105 105 ARG HB3 H 1.921 0.000 2 669 105 105 ARG C C 179.379 0.082 1 670 105 105 ARG CA C 58.515 0.064 1 671 105 105 ARG CB C 29.144 0.013 1 672 105 105 ARG N N 117.850 0.051 1 673 106 106 VAL H H 7.964 0.014 1 674 106 106 VAL C C 177.723 0.007 1 675 106 106 VAL CA C 64.568 0.058 1 676 106 106 VAL CB C 30.860 0.023 1 677 106 106 VAL N N 118.430 0.045 1 678 107 107 LYS H H 7.936 0.002 1 679 107 107 LYS HA H 4.273 0.000 1 680 107 107 LYS HB2 H 1.794 0.000 2 681 107 107 LYS HB3 H 1.815 0.000 2 682 107 107 LYS C C 176.122 0.013 1 683 107 107 LYS CA C 54.508 0.033 1 684 107 107 LYS CB C 30.290 0.039 1 685 107 107 LYS N N 117.182 0.093 1 686 108 108 ASP H H 7.938 0.005 1 687 108 108 ASP HA H 3.123 0.000 1 688 108 108 ASP HB2 H 2.352 0.000 2 689 108 108 ASP HB3 H 2.376 0.005 2 690 108 108 ASP C C 174.681 0.019 1 691 108 108 ASP CA C 54.297 0.051 1 692 108 108 ASP CB C 39.342 0.010 1 693 108 108 ASP N N 121.136 0.044 1 694 109 109 SER H H 7.515 0.002 1 695 109 109 SER HA H 4.553 0.000 1 696 109 109 SER HB2 H 3.277 0.000 2 697 109 109 SER HB3 H 3.817 0.000 2 698 109 109 SER C C 173.363 0.009 1 699 109 109 SER CA C 56.760 0.072 1 700 109 109 SER CB C 64.400 0.005 1 701 109 109 SER N N 109.651 0.076 1 702 110 110 GLU H H 8.363 0.011 1 703 110 110 GLU HA H 4.285 0.000 1 704 110 110 GLU HB2 H 1.899 0.000 2 705 110 110 GLU HB3 H 2.178 0.000 2 706 110 110 GLU C C 176.203 0.012 1 707 110 110 GLU CA C 56.023 0.090 1 708 110 110 GLU CB C 29.729 0.067 1 709 110 110 GLU N N 121.624 0.084 1 710 111 111 ASP H H 8.334 0.009 1 711 111 111 ASP HA H 4.868 0.000 1 712 111 111 ASP HB2 H 2.541 0.000 2 713 111 111 ASP HB3 H 2.758 0.000 2 714 111 111 ASP C C 174.485 0.012 1 715 111 111 ASP CA C 52.894 0.046 1 716 111 111 ASP CB C 40.587 0.003 1 717 111 111 ASP N N 121.182 0.021 1 718 112 112 VAL H H 7.564 0.005 1 719 112 112 VAL C C 173.900 0.000 1 720 112 112 VAL CA C 58.622 0.001 1 721 112 112 VAL CB C 33.933 0.000 1 722 112 112 VAL N N 122.702 0.073 1 723 113 113 PRO HA H 4.523 0.000 1 724 113 113 PRO HB2 H 3.121 0.000 2 725 113 113 PRO HB3 H 3.138 0.000 2 726 113 113 PRO C C 175.938 0.017 1 727 113 113 PRO CA C 63.555 0.022 1 728 113 113 PRO CB C 31.255 0.005 1 729 114 114 MET H H 8.147 0.007 1 730 114 114 MET HA H 5.805 0.000 1 731 114 114 MET HB3 H 2.108 0.000 1 732 114 114 MET C C 173.756 0.028 1 733 114 114 MET CA C 54.577 0.038 1 734 114 114 MET CB C 37.033 0.008 1 735 114 114 MET N N 123.142 0.051 1 736 115 115 VAL H H 7.975 0.003 1 737 115 115 VAL HA H 4.367 0.000 1 738 115 115 VAL HB H 1.779 0.000 1 739 115 115 VAL C C 173.253 0.007 1 740 115 115 VAL CA C 60.436 0.033 1 741 115 115 VAL CB C 36.205 0.120 1 742 115 115 VAL N N 117.797 0.106 1 743 116 116 LEU H H 8.903 0.002 1 744 116 116 LEU HB2 H 1.483 0.000 2 745 116 116 LEU HB3 H 1.481 0.000 2 746 116 116 LEU C C 173.640 0.074 1 747 116 116 LEU CA C 53.395 0.024 1 748 116 116 LEU CB C 42.926 0.006 1 749 116 116 LEU N N 128.885 0.019 1 750 117 117 VAL H H 9.177 0.005 1 751 117 117 VAL HA H 5.069 0.000 1 752 117 117 VAL C C 173.873 0.021 1 753 117 117 VAL CA C 59.767 0.036 1 754 117 117 VAL CB C 34.043 0.029 1 755 117 117 VAL N N 128.482 0.020 1 756 118 118 GLY H H 8.187 0.007 1 757 118 118 GLY HA2 H 2.418 0.011 2 758 118 118 GLY HA3 H 2.945 0.006 2 759 118 118 GLY C C 171.084 0.012 1 760 118 118 GLY CA C 45.154 0.040 1 761 118 118 GLY N N 113.700 0.020 1 762 119 119 ASN H H 8.768 0.008 1 763 119 119 ASN HA H 5.634 0.012 1 764 119 119 ASN C C 174.625 0.007 1 765 119 119 ASN CA C 51.230 0.145 1 766 119 119 ASN CB C 40.555 0.051 1 767 119 119 ASN N N 121.805 0.062 1 768 120 120 LYS H H 7.271 0.007 1 769 120 120 LYS C C 177.401 0.006 1 770 120 120 LYS CA C 56.980 0.039 1 771 120 120 LYS CB C 28.884 0.011 1 772 120 120 LYS N N 112.481 0.089 1 773 121 121 CYS H H 8.645 0.002 1 774 121 121 CYS HA H 4.283 0.008 1 775 121 121 CYS HB2 H 3.058 0.000 2 776 121 121 CYS HB3 H 3.049 0.000 2 777 121 121 CYS C C 173.336 0.014 1 778 121 121 CYS CA C 60.782 0.033 1 779 121 121 CYS CB C 25.915 0.008 1 780 121 121 CYS N N 114.469 0.021 1 781 122 122 ASP H H 8.555 0.003 1 782 122 122 ASP C C 175.667 0.019 1 783 122 122 ASP CA C 53.573 0.024 1 784 122 122 ASP CB C 40.800 0.098 1 785 122 122 ASP N N 117.210 0.027 1 786 123 123 LEU H H 7.758 0.002 1 787 123 123 LEU C C 176.275 0.000 1 788 123 123 LEU CA C 52.813 0.098 1 789 123 123 LEU N N 121.932 0.013 1 790 124 124 PRO HA H 4.590 0.000 1 791 124 124 PRO HB2 H 2.123 0.000 2 792 124 124 PRO HB3 H 2.274 0.000 2 793 124 124 PRO C C 177.052 0.005 1 794 124 124 PRO CA C 63.002 0.030 1 795 124 124 PRO CB C 31.015 0.007 1 796 125 125 SER H H 7.228 0.003 1 797 125 125 SER C C 172.662 0.020 1 798 125 125 SER CA C 55.992 0.028 1 799 125 125 SER CB C 61.940 0.036 1 800 125 125 SER N N 113.438 0.029 1 801 126 126 ARG H H 7.823 0.002 1 802 126 126 ARG C C 175.954 0.017 1 803 126 126 ARG CA C 55.534 0.087 1 804 126 126 ARG CB C 31.577 0.007 1 805 126 126 ARG N N 120.577 0.017 1 806 127 127 THR H H 8.989 0.002 1 807 127 127 THR HA H 4.547 0.005 1 808 127 127 THR HB H 4.268 0.011 1 809 127 127 THR C C 174.395 0.014 1 810 127 127 THR CA C 61.434 0.092 1 811 127 127 THR CB C 68.613 0.008 1 812 127 127 THR N N 114.609 0.007 1 813 128 128 VAL H H 7.531 0.002 1 814 128 128 VAL HA H 5.254 0.000 1 815 128 128 VAL HB H 1.845 0.000 1 816 128 128 VAL C C 175.227 0.016 1 817 128 128 VAL CA C 60.998 0.034 1 818 128 128 VAL CB C 32.160 0.005 1 819 128 128 VAL N N 124.603 0.071 1 820 129 129 ASP H H 8.546 0.008 1 821 129 129 ASP HB2 H 1.832 0.000 2 822 129 129 ASP HB3 H 1.860 0.000 2 823 129 129 ASP C C 176.607 0.013 1 824 129 129 ASP CA C 53.757 0.084 1 825 129 129 ASP CB C 41.655 0.014 1 826 129 129 ASP N N 128.652 0.026 1 827 130 130 THR H H 8.672 0.003 1 828 130 130 THR HA H 3.788 0.000 1 829 130 130 THR HB H 4.032 0.000 1 830 130 130 THR C C 175.726 0.017 1 831 130 130 THR CA C 66.820 0.022 1 832 130 130 THR CB C 68.506 0.018 1 833 130 130 THR N N 121.636 0.068 1 834 131 131 LYS H H 8.334 0.009 1 835 131 131 LYS HA H 4.040 0.000 1 836 131 131 LYS HB2 H 1.808 0.000 2 837 131 131 LYS HB3 H 1.822 0.000 2 838 131 131 LYS C C 178.355 0.006 1 839 131 131 LYS CA C 58.955 0.042 1 840 131 131 LYS CB C 31.102 0.045 1 841 131 131 LYS N N 120.720 0.055 1 842 132 132 GLN H H 7.313 0.003 1 843 132 132 GLN HA H 4.072 0.000 1 844 132 132 GLN HB2 H 1.942 0.000 2 845 132 132 GLN HB3 H 2.051 0.000 2 846 132 132 GLN C C 179.391 0.007 1 847 132 132 GLN CA C 58.167 0.030 1 848 132 132 GLN CB C 28.040 0.015 1 849 132 132 GLN N N 117.891 0.075 1 850 133 133 ALA H H 7.072 0.003 1 851 133 133 ALA HA H 3.891 0.000 1 852 133 133 ALA HB H 0.689 0.000 1 853 133 133 ALA C C 178.066 0.010 1 854 133 133 ALA CA C 54.457 0.048 1 855 133 133 ALA CB C 17.783 0.019 1 856 133 133 ALA N N 122.707 0.059 1 857 134 134 GLN H H 8.388 0.007 1 858 134 134 GLN HA H 3.749 0.000 1 859 134 134 GLN HB2 H 2.264 0.000 2 860 134 134 GLN HB3 H 2.027 0.000 2 861 134 134 GLN C C 179.546 0.005 1 862 134 134 GLN CA C 58.501 0.023 1 863 134 134 GLN CB C 27.739 0.012 1 864 134 134 GLN N N 118.151 0.063 1 865 135 135 ASP H H 8.482 0.008 1 866 135 135 ASP HA H 4.346 0.026 1 867 135 135 ASP HB2 H 2.574 0.000 2 868 135 135 ASP HB3 H 2.775 0.000 2 869 135 135 ASP C C 178.982 0.032 1 870 135 135 ASP CA C 56.890 0.071 1 871 135 135 ASP CB C 39.267 0.075 1 872 135 135 ASP N N 120.709 0.047 1 873 136 136 LEU H H 7.489 0.007 1 874 136 136 LEU C C 179.076 0.041 1 875 136 136 LEU CA C 57.358 0.049 1 876 136 136 LEU CB C 40.609 0.018 1 877 136 136 LEU N N 123.951 0.060 1 878 137 137 ALA H H 8.207 0.002 1 879 137 137 ALA HA H 4.833 0.000 1 880 137 137 ALA HB H 1.759 0.000 1 881 137 137 ALA C C 179.919 0.009 1 882 137 137 ALA CA C 55.393 0.051 1 883 137 137 ALA CB C 17.399 0.005 1 884 137 137 ALA N N 121.866 0.025 1 885 138 138 ARG H H 8.430 0.007 1 886 138 138 ARG C C 180.084 0.009 1 887 138 138 ARG CA C 58.894 0.041 1 888 138 138 ARG CB C 28.755 0.024 1 889 138 138 ARG N N 118.593 0.045 1 890 139 139 SER H H 7.894 0.000 1 891 139 139 SER HA H 3.943 0.000 1 892 139 139 SER HB2 H 2.916 0.000 2 893 139 139 SER HB3 H 2.913 0.000 2 894 139 139 SER C C 176.143 0.000 1 895 139 139 SER CA C 60.961 0.165 1 896 139 139 SER CB C 62.022 0.050 1 897 139 139 SER N N 118.001 0.019 1 898 140 140 TYR H H 7.546 0.004 1 899 140 140 TYR HA H 4.924 0.000 1 900 140 140 TYR HB2 H 3.136 0.000 2 901 140 140 TYR HB3 H 3.262 0.000 2 902 140 140 TYR C C 176.260 0.013 1 903 140 140 TYR CA C 54.540 0.039 1 904 140 140 TYR CB C 38.113 0.022 1 905 140 140 TYR N N 120.141 0.056 1 906 141 141 GLY H H 8.245 0.007 1 907 141 141 GLY HA2 H 4.194 0.002 2 908 141 141 GLY HA3 H 4.039 0.004 2 909 141 141 GLY C C 175.173 0.023 1 910 141 141 GLY CA C 46.021 0.026 1 911 141 141 GLY N N 111.232 0.068 1 912 142 142 ILE H H 7.998 0.003 1 913 142 142 ILE C C 172.923 0.000 1 914 142 142 ILE CA C 58.137 0.038 1 915 142 142 ILE CB C 37.698 0.000 1 916 142 142 ILE N N 113.559 0.022 1 917 143 143 PRO HA H 4.665 0.000 1 918 143 143 PRO C C 174.639 0.007 1 919 143 143 PRO CA C 61.959 0.018 1 920 143 143 PRO CB C 32.259 0.008 1 921 144 144 PHE H H 8.233 0.009 1 922 144 144 PHE HA H 6.142 0.007 1 923 144 144 PHE C C 173.780 0.033 1 924 144 144 PHE CA C 54.288 0.130 1 925 144 144 PHE CB C 41.530 0.016 1 926 144 144 PHE N N 120.376 0.040 1 927 145 145 ILE H H 8.376 0.003 1 928 145 145 ILE HA H 3.912 0.000 1 929 145 145 ILE HB H 1.363 0.000 1 930 145 145 ILE C C 172.768 0.016 1 931 145 145 ILE CA C 58.796 0.053 1 932 145 145 ILE CB C 41.389 0.026 1 933 145 145 ILE N N 130.244 0.063 1 934 146 146 GLU H H 7.737 0.011 1 935 146 146 GLU HA H 4.726 0.001 1 936 146 146 GLU C C 176.148 0.028 1 937 146 146 GLU CA C 54.940 0.098 1 938 146 146 GLU CB C 29.953 0.001 1 939 146 146 GLU N N 125.363 0.030 1 940 147 147 THR H H 8.741 0.003 1 941 147 147 THR HA H 3.640 0.000 1 942 147 147 THR HB H 3.962 0.000 1 943 147 147 THR C C 176.194 0.001 1 944 147 147 THR CA C 59.404 0.022 1 945 147 147 THR CB C 73.238 0.012 1 946 147 147 THR N N 112.588 0.092 1 947 148 148 SER H H 8.756 0.002 1 948 148 148 SER C C 175.631 0.007 1 949 148 148 SER CA C 57.031 0.048 1 950 148 148 SER CB C 63.950 0.015 1 951 148 148 SER N N 112.796 0.092 1 952 149 149 ALA H H 9.103 0.001 1 953 149 149 ALA HA H 3.895 0.000 1 954 149 149 ALA HB H 1.580 0.000 1 955 149 149 ALA C C 175.802 0.015 1 956 149 149 ALA CA C 54.162 0.043 1 957 149 149 ALA CB C 17.676 0.010 1 958 149 149 ALA N N 132.708 0.012 1 959 150 150 LYS H H 6.955 0.010 1 960 150 150 LYS HA H 2.516 0.001 1 961 150 150 LYS C C 177.026 0.011 1 962 150 150 LYS CA C 57.732 0.106 1 963 150 150 LYS CB C 33.029 0.167 1 964 150 150 LYS CG C 23.912 0.033 1 965 150 150 LYS CD C 28.759 0.096 1 966 150 150 LYS N N 116.536 0.059 1 967 151 151 THR H H 7.653 0.002 1 968 151 151 THR HA H 4.446 0.000 1 969 151 151 THR HB H 4.443 0.000 1 970 151 151 THR C C 175.831 0.003 1 971 151 151 THR CA C 60.967 0.158 1 972 151 151 THR CB C 69.101 0.059 1 973 151 151 THR N N 106.882 0.023 1 974 152 152 ARG H H 7.760 0.000 1 975 152 152 ARG HA H 3.478 0.000 1 976 152 152 ARG HB2 H 1.689 0.000 2 977 152 152 ARG HB3 H 2.232 0.000 2 978 152 152 ARG C C 175.844 0.019 1 979 152 152 ARG CA C 58.474 0.008 1 980 152 152 ARG CB C 29.719 0.027 1 981 152 152 ARG N N 119.942 0.017 1 982 153 153 GLN H H 7.770 0.002 1 983 153 153 GLN HA H 4.090 0.008 1 984 153 153 GLN HB2 H 1.895 0.000 2 985 153 153 GLN HB3 H 2.001 0.000 2 986 153 153 GLN C C 177.047 0.009 1 987 153 153 GLN CA C 56.903 0.079 1 988 153 153 GLN CB C 27.757 0.005 1 989 153 153 GLN N N 124.597 0.085 1 990 154 154 GLY H H 8.854 0.015 1 991 154 154 GLY HA2 H 3.829 0.000 2 992 154 154 GLY HA3 H 4.122 0.000 2 993 154 154 GLY C C 173.482 0.021 1 994 154 154 GLY CA C 46.425 0.021 1 995 154 154 GLY N N 115.595 0.034 1 996 155 155 VAL H H 6.995 0.002 1 997 155 155 VAL HA H 3.246 0.027 1 998 155 155 VAL HB H 1.790 0.000 1 999 155 155 VAL C C 176.703 0.001 1 1000 155 155 VAL CA C 67.628 0.050 1 1001 155 155 VAL CB C 30.684 0.045 1 1002 155 155 VAL CG1 C 19.990 0.000 2 1003 155 155 VAL CG2 C 23.339 0.000 2 1004 155 155 VAL N N 120.936 0.088 1 1005 156 156 ASP H H 7.895 0.004 1 1006 156 156 ASP HA H 3.885 0.000 1 1007 156 156 ASP HB2 H 2.200 0.000 2 1008 156 156 ASP HB3 H 2.212 0.000 2 1009 156 156 ASP C C 177.317 0.011 1 1010 156 156 ASP CA C 56.962 0.131 1 1011 156 156 ASP CB C 38.789 0.013 1 1012 156 156 ASP N N 117.212 0.037 1 1013 157 157 ASP H H 7.988 0.010 1 1014 157 157 ASP HA H 4.171 0.000 1 1015 157 157 ASP HB2 H 2.453 0.000 2 1016 157 157 ASP HB3 H 2.508 0.000 2 1017 157 157 ASP C C 179.384 0.005 1 1018 157 157 ASP CA C 56.770 0.003 1 1019 157 157 ASP CB C 39.528 0.052 1 1020 157 157 ASP N N 116.531 0.025 1 1021 158 158 ALA H H 8.559 0.007 1 1022 158 158 ALA HA H 3.745 0.000 1 1023 158 158 ALA HB H 1.133 0.000 1 1024 158 158 ALA C C 177.763 0.018 1 1025 158 158 ALA CA C 55.835 0.039 1 1026 158 158 ALA CB C 16.516 0.013 1 1027 158 158 ALA N N 125.111 0.046 1 1028 159 159 PHE H H 7.124 0.007 1 1029 159 159 PHE HA H 3.938 0.000 1 1030 159 159 PHE HB2 H 2.865 0.000 2 1031 159 159 PHE HB3 H 2.881 0.000 2 1032 159 159 PHE C C 178.095 0.045 1 1033 159 159 PHE CA C 62.369 0.020 1 1034 159 159 PHE CB C 38.530 0.018 1 1035 159 159 PHE N N 113.069 0.036 1 1036 160 160 TYR H H 9.492 0.007 1 1037 160 160 TYR HA H 4.322 0.007 1 1038 160 160 TYR HB2 H 3.049 0.000 2 1039 160 160 TYR HB3 H 3.056 0.000 2 1040 160 160 TYR C C 179.024 0.005 1 1041 160 160 TYR CA C 58.334 0.055 1 1042 160 160 TYR CB C 34.838 0.006 1 1043 160 160 TYR N N 119.745 0.022 1 1044 161 161 THR H H 8.556 0.008 1 1045 161 161 THR HB H 4.252 0.001 1 1046 161 161 THR C C 175.718 0.000 1 1047 161 161 THR CA C 67.084 0.113 1 1048 161 161 THR CB C 67.953 0.025 1 1049 161 161 THR N N 116.749 0.134 1 1050 162 162 LEU H H 7.179 0.004 1 1051 162 162 LEU C C 177.589 0.007 1 1052 162 162 LEU CA C 57.496 0.066 1 1053 162 162 LEU CB C 39.368 0.008 1 1054 162 162 LEU N N 122.083 0.030 1 1055 163 163 VAL H H 7.537 0.001 1 1056 163 163 VAL HA H 3.122 0.001 1 1057 163 163 VAL HB H 2.024 0.000 1 1058 163 163 VAL C C 177.688 0.016 1 1059 163 163 VAL CA C 66.781 0.106 1 1060 163 163 VAL CB C 30.021 0.032 1 1061 163 163 VAL CG1 C 22.820 0.000 2 1062 163 163 VAL CG2 C 19.668 0.000 2 1063 163 163 VAL N N 119.637 0.052 1 1064 164 164 ARG H H 8.127 0.007 1 1065 164 164 ARG HA H 3.769 0.000 1 1066 164 164 ARG HB2 H 2.041 0.000 2 1067 164 164 ARG HB3 H 2.029 0.000 2 1068 164 164 ARG C C 179.439 0.011 1 1069 164 164 ARG CA C 60.240 0.037 1 1070 164 164 ARG CB C 28.724 0.021 1 1071 164 164 ARG N N 119.117 0.026 1 1072 165 165 GLU H H 8.057 0.008 1 1073 165 165 GLU HA H 4.068 0.013 1 1074 165 165 GLU C C 179.522 0.007 1 1075 165 165 GLU CA C 58.257 0.038 1 1076 165 165 GLU CB C 29.486 0.008 1 1077 165 165 GLU N N 118.588 0.086 1 1078 166 166 ILE H H 8.061 0.007 1 1079 166 166 ILE HA H 3.612 0.000 1 1080 166 166 ILE C C 178.855 0.004 1 1081 166 166 ILE CA C 65.405 0.036 1 1082 166 166 ILE CB C 37.166 0.007 1 1083 166 166 ILE N N 122.748 0.079 1 1084 167 167 ARG H H 8.098 0.009 1 1085 167 167 ARG HA H 4.165 0.000 1 1086 167 167 ARG HB2 H 1.758 0.000 2 1087 167 167 ARG HB3 H 1.753 0.000 2 1088 167 167 ARG C C 177.083 0.010 1 1089 167 167 ARG CA C 58.164 0.022 1 1090 167 167 ARG CB C 30.294 0.031 1 1091 167 167 ARG N N 118.112 0.032 1 1092 168 168 LYS H H 7.309 0.004 1 1093 168 168 LYS HA H 4.301 0.009 1 1094 168 168 LYS HB2 H 1.995 0.001 2 1095 168 168 LYS HB3 H 1.896 0.002 2 1096 168 168 LYS C C 175.923 0.020 1 1097 168 168 LYS CA C 56.869 0.072 1 1098 168 168 LYS CB C 31.989 0.078 1 1099 168 168 LYS N N 117.415 0.130 1 1100 169 169 HIS H H 7.611 0.009 1 1101 169 169 HIS HA H 3.471 0.001 1 1102 169 169 HIS C C 179.176 0.000 1 1103 169 169 HIS CA C 57.366 0.189 1 1104 169 169 HIS CB C 29.458 0.091 1 1105 169 169 HIS N N 124.648 0.106 1 stop_ save_