data_17785 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; KRas171*GppNHp backbone chemical shift assignments ; _BMRB_accession_number 17785 _BMRB_flat_file_name bmr17785.str _Entry_type original _Submission_date 2011-07-18 _Accession_date 2011-07-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone chemical shift deposition at pH 5.9 for KRas GTPase domain bound to GTP mimic GppNHp in 200 mM sodium phosphate, 10 mM MgCl2, 1 mM DTT, 0.01% NaN3, 1 mM GNP in a Shigemi thin walled tube 330uL total volume at 25 degrees celcius. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovrigin Evgenii L. . 2 P. Casey . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 123 "13C chemical shifts" 368 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-05 update author 'update entry citation' 2011-09-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Analysis of binding site hot spots on the surface of Ras GTPase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21945529 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buhrman Greg . . 2 O'Connor Casey . . 3 Zerbe Brandon . . 4 Kearney Bradley M. . 5 Napoleon Raeanne . . 6 Kovrigina Elizaveta A. . 7 Vajda Sandor . . 8 Kozakov Dima . . 9 Kovrigin Evgenii L. . 10 Mattos Carla . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 413 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last 773 _Year 789 _Details 2011 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KRas171GNP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label G-domain $KRas171 GNP $GNP Mg $MG stop_ _System_molecular_weight 19464.02 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KRas171 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KRas171 _Molecular_mass 19464.02 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEKMS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 GLU 4 4 TYR 5 5 LYS 6 6 LEU 7 7 VAL 8 8 VAL 9 9 VAL 10 10 GLY 11 11 ALA 12 12 GLY 13 13 GLY 14 14 VAL 15 15 GLY 16 16 LYS 17 17 SER 18 18 ALA 19 19 LEU 20 20 THR 21 21 ILE 22 22 GLN 23 23 LEU 24 24 ILE 25 25 GLN 26 26 ASN 27 27 HIS 28 28 PHE 29 29 VAL 30 30 ASP 31 31 GLU 32 32 TYR 33 33 ASP 34 34 PRO 35 35 THR 36 36 ILE 37 37 GLU 38 38 ASP 39 39 SER 40 40 TYR 41 41 ARG 42 42 LYS 43 43 GLN 44 44 VAL 45 45 VAL 46 46 ILE 47 47 ASP 48 48 GLY 49 49 GLU 50 50 THR 51 51 CYS 52 52 LEU 53 53 LEU 54 54 ASP 55 55 ILE 56 56 LEU 57 57 ASP 58 58 THR 59 59 ALA 60 60 GLY 61 61 GLN 62 62 GLU 63 63 GLU 64 64 TYR 65 65 SER 66 66 ALA 67 67 MET 68 68 ARG 69 69 ASP 70 70 GLN 71 71 TYR 72 72 MET 73 73 ARG 74 74 THR 75 75 GLY 76 76 GLU 77 77 GLY 78 78 PHE 79 79 LEU 80 80 CYS 81 81 VAL 82 82 PHE 83 83 ALA 84 84 ILE 85 85 ASN 86 86 ASN 87 87 THR 88 88 LYS 89 89 SER 90 90 PHE 91 91 GLU 92 92 ASP 93 93 ILE 94 94 HIS 95 95 HIS 96 96 TYR 97 97 ARG 98 98 GLU 99 99 GLN 100 100 ILE 101 101 LYS 102 102 ARG 103 103 VAL 104 104 LYS 105 105 ASP 106 106 SER 107 107 GLU 108 108 ASP 109 109 VAL 110 110 PRO 111 111 MET 112 112 VAL 113 113 LEU 114 114 VAL 115 115 GLY 116 116 ASN 117 117 LYS 118 118 CYS 119 119 ASP 120 120 LEU 121 121 PRO 122 122 SER 123 123 ARG 124 124 THR 125 125 VAL 126 126 ASP 127 127 THR 128 128 LYS 129 129 GLN 130 130 ALA 131 131 GLN 132 132 ASP 133 133 LEU 134 134 ALA 135 135 ARG 136 136 SER 137 137 TYR 138 138 GLY 139 139 ILE 140 140 PRO 141 141 PHE 142 142 ILE 143 143 GLU 144 144 THR 145 145 SER 146 146 ALA 147 147 LYS 148 148 THR 149 149 ARG 150 150 GLN 151 151 GLY 152 152 VAL 153 153 ASP 154 154 ASP 155 155 ALA 156 156 PHE 157 157 TYR 158 158 THR 159 159 LEU 160 160 VAL 161 161 ARG 162 162 GLU 163 163 ILE 164 164 ARG 165 165 LYS 166 166 HIS 167 167 LYS 168 168 GLU 169 169 LYS 170 170 MET 171 171 SER 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 18529 K-Ras 97.08 169 100.00 100.00 2.11e-118 BMRB 25114 K-Ras 100.00 187 100.00 100.00 1.49e-122 BMRB 25115 K-Ras 100.00 187 100.00 100.00 1.49e-122 BMRB 25116 K-Ras 100.00 187 100.00 100.00 1.49e-122 BMRB 26635 K-Ras4B 100.00 188 100.00 100.00 1.35e-122 PDB 2MSC "Nmr Data-driven Model Of Gtpase Kras-gdp Tethered To A Lipid-bilayer Nanodisc" 100.00 187 100.00 100.00 1.49e-122 PDB 2MSD "Nmr Data-driven Model Of Gtpase Kras-gnp Tethered To A Lipid-bilayer Nanodisc" 100.00 187 100.00 100.00 1.49e-122 PDB 2MSE "Nmr Data-driven Model Of Gtpase Kras-gnp:arafrbd Complex Tethered To A Lipid-bilayer Nanodisc" 100.00 187 100.00 100.00 1.49e-122 PDB 3GFT "Human K-ras (q61h) In Complex With A Gtp Analogue" 98.83 187 99.41 99.41 8.36e-120 PDB 4DSN "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" 99.42 189 99.41 99.41 1.67e-120 PDB 4DSO "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" 99.42 189 99.41 99.41 1.67e-120 PDB 4DST "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" 99.42 189 99.41 99.41 1.67e-120 PDB 4DSU "Small-Molecule Ligands Bind To A Distinct Pocket In Ras And Inhibit Sos-Mediated Nucleotide Exchange Activity" 99.42 189 99.41 99.41 1.67e-120 PDB 4EPR "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.83 170 98.82 98.82 2.65e-118 PDB 4EPT "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.83 170 99.41 99.41 1.53e-119 PDB 4EPV "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.83 170 99.41 99.41 1.53e-119 PDB 4EPW "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.83 170 99.41 99.41 1.53e-119 PDB 4EPX "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.83 170 98.82 98.82 4.06e-118 PDB 4EPY "Discovery Of Small Molecules That Bind To K-Ras And Inhibit Sos- Mediated Activation" 98.83 170 98.82 98.82 4.06e-118 PDB 4L8G "Crystal Structure Of K-ras G12c, Gdp-bound" 98.83 170 99.41 99.41 2.29e-119 PDB 4LDJ "Crystal Structure Of A Gdp-bound G12c Oncogenic Mutant Of Human Gtpase Kras" 98.83 170 99.41 99.41 2.29e-119 PDB 4LPK "Crystal Structure Of K-ras Wt, Gdp-bound" 98.83 170 100.00 100.00 1.17e-120 PDB 4LRW "Crystal Structure Of K-ras G12c (cysteine-light), Gdp-bound" 98.83 170 97.63 97.63 1.01e-115 PDB 4LUC "Crystal Structure Of Small Molecule Disulfide 6 Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4LV6 "Crystal Structure Of Small Molecule Disulfide 4 Covalently Bound To K- Ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4LYF "Crystal Structure Of Small Molecule Vinylsulfonamide 8 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4LYH "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4LYJ "Crystal Structure Of Small Molecule Vinylsulfonamide 9 Covalently Bound To K-ras G12c, Alternative Space Group" 98.83 170 97.63 97.63 1.01e-115 PDB 4M1O "Crystal Structure Of Small Molecule Vinylsulfonamide 7 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4M1S "Crystal Structure Of Small Molecule Vinylsulfonamide 13 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4M1T "Crystal Structure Of Small Molecule Vinylsulfonamide 14 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4M1W "Crystal Structure Of Small Molecule Vinylsulfonamide Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4M1Y "Crystal Structure Of Small Molecule Vinylsulfonamide 15 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4M21 "Crystal Structure Of Small Molecule Acrylamide 11 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4M22 "Crystal Structure Of Small Molecule Acrylamide 16 Covalently Bound To K-ras G12c" 98.83 170 97.63 97.63 1.01e-115 PDB 4NMM "Crystal Structure Of A G12c Oncogenic Variant Of Human Kras Bound To A Novel Gdp Competitive Covalent Inhibitor" 98.83 170 99.41 99.41 2.29e-119 PDB 4OBE "Crystal Structure Of Gdp-bound Human Kras" 98.83 170 100.00 100.00 1.17e-120 PDB 4PZY "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.83 170 98.22 98.22 1.53e-116 PDB 4PZZ "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.83 170 98.22 98.22 4.97e-117 PDB 4Q01 "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.83 169 98.22 98.22 3.27e-117 PDB 4Q02 "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.83 170 98.22 98.22 4.97e-117 PDB 4Q03 "Second-site Screening Of K-ras In The Presence Of Covalently Attached First-site Ligands" 98.83 170 98.22 98.22 4.97e-117 PDB 4QL3 "Crystal Structure Of A Gdp-bound G12r Oncogenic Mutant Of Human Gtpase Kras" 98.83 170 99.41 99.41 1.88e-119 PDB 4TQ9 "Crystal Structure Of A Gdp-bound G12v Oncogenic Mutant Of Human Gtpase Kras" 98.25 169 99.40 99.40 1.21e-118 PDB 4TQA "Crystal Structure Of A Gdp-bound G13d Oncogenic Mutant Of Human Gtpase Kras" 98.25 169 99.40 99.40 8.22e-119 PDB 4WA7 "Crystal Structure Of A Gdp-bound Q61l Oncogenic Mutant Of Human Gt- Pase Kras" 98.83 170 99.41 99.41 1.76e-119 DBJ BAE33023 "unnamed protein product [Mus musculus]" 100.00 188 98.83 99.42 5.16e-121 DBJ BAE37609 "unnamed protein product [Mus musculus]" 100.00 188 99.42 100.00 6.76e-122 DBJ BAF85199 "unnamed protein product [Homo sapiens]" 100.00 188 100.00 100.00 1.35e-122 DBJ BAJ17756 "v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [synthetic construct]" 100.00 188 100.00 100.00 1.35e-122 EMBL CAA25624 "p21 protein [Homo sapiens]" 65.50 112 97.32 98.21 1.19e-72 EMBL CAA26295 "k-ras cellular oncogene [Mus musculus]" 100.00 188 99.42 100.00 6.76e-122 EMBL CAA37336 "K-ras [Xenopus laevis]" 100.00 187 98.25 98.25 2.36e-119 EMBL CAA59755 "turkey K-Ras [Meleagris gallopavo]" 100.00 188 100.00 100.00 1.43e-122 EMBL CAA76678 "p21-ras protein [Platichthys flesus]" 100.00 188 100.00 100.00 8.11e-123 GB AAA35689 "PR310 c-K-ras oncogene, partial [Homo sapiens]" 87.72 150 98.00 98.67 1.35e-103 GB AAA35690 "PR371 c-K-ras oncogene, partial [Homo sapiens]" 87.72 150 98.00 98.67 3.23e-103 GB AAA36554 "c-Ki-ras p21 protein, partial [Homo sapiens]" 56.14 96 98.96 98.96 2.14e-62 GB AAA42011 "Ki-ras protein, partial [Rattus norvegicus]" 56.14 96 97.92 97.92 6.11e-61 GB AAA49429 "ras-1 protein, partial [Oncorhynchus mykiss]" 78.36 137 99.25 100.00 3.91e-93 PIR A54321 "transforming protein c-Ki-ras-1, hepatic - rainbow trout (fragment)" 100.00 172 99.42 100.00 4.99e-122 PRF 0909262B "protein c-Ki-ras2" 100.00 188 100.00 100.00 1.35e-122 PRF 1707302A "ras oncogene" 77.78 149 96.99 97.74 1.57e-89 REF NP_001003744 "GTPase KRas [Danio rerio]" 100.00 188 97.66 98.25 2.08e-119 REF NP_001028153 "GTPase KRas precursor [Monodelphis domestica]" 100.00 188 99.42 99.42 2.22e-121 REF NP_001095209 "GTPase KRas precursor [Xenopus laevis]" 100.00 187 98.25 98.25 2.36e-119 REF NP_001103471 "GTPase KRas [Bos taurus]" 100.00 188 100.00 100.00 1.49e-122 REF NP_001184192 "uncharacterized protein LOC100505423 [Xenopus laevis]" 100.00 187 99.42 99.42 1.37e-121 SP O42277 "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" 100.00 188 98.83 100.00 1.09e-121 SP P79800 "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" 100.00 188 100.00 100.00 1.43e-122 SP Q05147 "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" 100.00 187 98.25 98.25 2.36e-119 SP Q07983 "RecName: Full=GTPase KRas; AltName: Full=K-Ras 2; AltName: Full=Ki-Ras; AltName: Full=c-K-ras; AltName: Full=c-Ki-ras; Contains" 100.00 188 99.42 99.42 2.22e-121 SP Q5EFX7 "RecName: Full=GTPase KRas; AltName: Full=Ki-Ras; Short=K-ras; Flags: Precursor" 100.00 188 98.83 99.42 2.28e-120 TPG DAA29418 "TPA: v-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog [Bos taurus]" 100.00 188 100.00 100.00 1.49e-122 stop_ save_ ############# # Ligands # ############# save_GNP _Saveframe_category ligand _Mol_type non-polymer _Name_common "GNP (PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER)" _BMRB_code . _PDB_code GNP _Molecular_mass 522.196 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 14:53:47 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? N3B N3B N . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B 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 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HNB3 HNB3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'2 H5'2 H . 0 . ? H5'1 H5'1 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 PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG N3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING N3B PB ? ? SING N3B HNB3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'2 ? ? SING C5' H5'1 ? ? 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_ save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 14:57:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? 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 $KRas171 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 _Vector_name $KRas171 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM 13C-15N K-Ras(1-171)-GNP, pH 5.9, 200 mM sodium phosphate, 10 mM MgCl2, 1 mM DTT, 10% D2O, 0.01% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KRas171 0.6 mM '[U-99% 13C; U-99% 15N]' 'magnesium chloride' 10 mM 'natural abundance' GNP 1 mM 'natural abundance' 'sodium phosphate' 200 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 . pH pressure 1 . atm temperature 298.15 0.1 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 na direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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 . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HN(CO)CACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name G-domain _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 1 1 MET C C 172.035 0.003 1 2 1 1 MET CA C 55.310 0.062 1 3 1 1 MET CB C 33.542 0.017 1 4 2 2 THR H H 8.882 0.002 1 5 2 2 THR C C 171.763 0.021 1 6 2 2 THR CA C 63.479 0.117 1 7 2 2 THR CB C 69.881 0.065 1 8 2 2 THR N N 124.166 0.024 1 9 3 3 GLU H H 8.444 0.007 1 10 3 3 GLU C C 175.038 0.002 1 11 3 3 GLU CA C 54.604 0.080 1 12 3 3 GLU CB C 31.930 0.077 1 13 3 3 GLU N N 127.539 0.062 1 14 4 4 TYR H H 8.751 0.003 1 15 4 4 TYR C C 174.596 0.019 1 16 4 4 TYR CA C 57.289 0.078 1 17 4 4 TYR CB C 41.994 0.109 1 18 4 4 TYR N N 122.592 0.015 1 19 5 5 LYS H H 9.129 0.003 1 20 5 5 LYS C C 175.130 0.013 1 21 5 5 LYS CA C 55.885 0.059 1 22 5 5 LYS CB C 32.433 0.043 1 23 5 5 LYS N N 123.622 0.020 1 24 6 6 LEU H H 9.272 0.005 1 25 6 6 LEU C C 175.605 0.015 1 26 6 6 LEU CA C 53.502 0.053 1 27 6 6 LEU CB C 43.550 0.079 1 28 6 6 LEU N N 126.329 0.026 1 29 7 7 VAL H H 8.083 0.003 1 30 7 7 VAL C C 174.115 0.040 1 31 7 7 VAL CA C 61.192 0.053 1 32 7 7 VAL CB C 33.969 0.025 1 33 7 7 VAL N N 121.945 0.021 1 34 8 8 VAL H H 8.825 0.003 1 35 8 8 VAL C C 175.213 0.005 1 36 8 8 VAL CA C 62.370 0.101 1 37 8 8 VAL CB C 32.589 0.002 1 38 8 8 VAL N N 129.328 0.054 1 39 9 9 VAL H H 9.099 0.004 1 40 9 9 VAL C C 173.064 0.000 1 41 9 9 VAL CA C 59.323 0.004 1 42 9 9 VAL CB C 35.589 0.000 1 43 9 9 VAL N N 120.334 0.029 1 44 13 13 GLY C C 174.473 0.135 1 45 13 13 GLY CA C 46.516 0.025 1 46 14 14 VAL H H 7.429 0.003 1 47 14 14 VAL C C 174.435 0.057 1 48 14 14 VAL CA C 63.181 0.033 1 49 14 14 VAL CB C 32.081 0.025 1 50 14 14 VAL N N 112.321 0.012 1 51 15 15 GLY H H 8.331 0.003 1 52 15 15 GLY CA C 46.070 0.114 1 53 15 15 GLY N N 108.291 0.066 1 54 16 16 LYS H H 8.152 0.000 1 55 16 16 LYS N N 119.657 0.000 1 56 23 23 LEU C C 178.214 0.005 1 57 23 23 LEU CA C 58.496 0.062 1 58 23 23 LEU CB C 40.822 0.022 1 59 24 24 ILE H H 8.093 0.002 1 60 24 24 ILE C C 177.481 0.005 1 61 24 24 ILE CA C 62.361 0.096 1 62 24 24 ILE CB C 37.590 0.125 1 63 24 24 ILE N N 113.930 0.035 1 64 25 25 GLN H H 8.927 0.009 1 65 25 25 GLN C C 176.212 0.020 1 66 25 25 GLN CA C 55.552 0.113 1 67 25 25 GLN CB C 30.541 0.055 1 68 25 25 GLN N N 116.155 0.013 1 69 26 26 ASN H H 8.031 0.003 1 70 26 26 ASN C C 174.085 0.010 1 71 26 26 ASN CA C 54.717 0.091 1 72 26 26 ASN CB C 37.492 0.067 1 73 26 26 ASN N N 116.828 0.013 1 74 27 27 HIS H H 6.708 0.005 1 75 27 27 HIS C C 172.345 0.000 1 76 27 27 HIS CA C 54.647 0.015 1 77 27 27 HIS CB C 32.097 0.029 1 78 27 27 HIS N N 110.906 0.019 1 79 28 28 PHE H H 8.629 0.004 1 80 28 28 PHE C C 174.489 0.000 1 81 28 28 PHE CA C 55.828 0.026 1 82 28 28 PHE CB C 40.262 0.000 1 83 28 28 PHE N N 122.837 0.018 1 84 31 31 GLU H H 8.244 0.000 1 85 31 31 GLU N N 120.979 0.000 1 86 32 32 TYR H H 8.198 0.000 1 87 32 32 TYR N N 121.572 0.000 1 88 42 42 LYS H H 8.893 0.000 1 89 42 42 LYS C C 173.631 0.004 1 90 42 42 LYS CA C 55.847 0.100 1 91 42 42 LYS CB C 37.993 0.000 1 92 42 42 LYS N N 128.721 0.000 1 93 43 43 GLN H H 8.888 0.004 1 94 43 43 GLN C C 175.218 0.004 1 95 43 43 GLN CA C 55.662 0.084 1 96 43 43 GLN CB C 29.978 0.025 1 97 43 43 GLN N N 129.038 0.047 1 98 44 44 VAL H H 9.054 0.004 1 99 44 44 VAL C C 173.081 0.006 1 100 44 44 VAL CA C 59.976 0.096 1 101 44 44 VAL CB C 36.131 0.053 1 102 44 44 VAL N N 121.712 0.097 1 103 45 45 VAL H H 8.138 0.002 1 104 45 45 VAL C C 175.636 0.012 1 105 45 45 VAL CA C 62.055 0.083 1 106 45 45 VAL CB C 32.213 0.074 1 107 45 45 VAL N N 122.464 0.012 1 108 46 46 ILE H H 8.359 0.002 1 109 46 46 ILE C C 176.395 0.021 1 110 46 46 ILE CA C 60.599 0.097 1 111 46 46 ILE CB C 39.786 0.134 1 112 46 46 ILE N N 126.412 0.073 1 113 47 47 ASP H H 9.496 0.003 1 114 47 47 ASP C C 176.134 0.007 1 115 47 47 ASP CA C 55.555 0.085 1 116 47 47 ASP CB C 39.618 0.036 1 117 47 47 ASP N N 130.015 0.084 1 118 48 48 GLY H H 8.260 0.005 1 119 48 48 GLY C C 173.029 0.015 1 120 48 48 GLY CA C 45.461 0.072 1 121 48 48 GLY N N 133.870 0.044 1 122 49 49 GLU H H 7.746 0.009 1 123 49 49 GLU C C 175.686 0.064 1 124 49 49 GLU CA C 54.789 0.082 1 125 49 49 GLU CB C 31.909 0.104 1 126 49 49 GLU N N 123.065 0.077 1 127 50 50 THR H H 9.094 0.004 1 128 50 50 THR C C 173.736 0.021 1 129 50 50 THR CA C 64.521 0.121 1 130 50 50 THR CB C 68.233 0.132 1 131 50 50 THR N N 125.451 0.054 1 132 51 51 CYS H H 9.309 0.002 1 133 51 51 CYS C C 171.979 0.016 1 134 51 51 CYS CA C 57.775 0.083 1 135 51 51 CYS CB C 30.279 0.056 1 136 51 51 CYS N N 127.370 0.021 1 137 52 52 LEU H H 8.630 0.004 1 138 52 52 LEU C C 174.804 0.002 1 139 52 52 LEU CA C 54.041 0.061 1 140 52 52 LEU CB C 42.493 0.305 1 141 52 52 LEU N N 125.574 0.051 1 142 53 53 LEU H H 9.174 0.001 1 143 53 53 LEU N N 124.716 0.009 1 144 65 65 SER C C 176.659 0.047 1 145 65 65 SER CA C 57.114 0.072 1 146 66 66 ALA H H 8.303 0.003 1 147 66 66 ALA C C 176.664 0.009 1 148 66 66 ALA CA C 52.754 0.062 1 149 66 66 ALA CB C 19.498 0.101 1 150 66 66 ALA N N 123.922 0.026 1 151 67 67 MET H H 7.849 0.002 1 152 67 67 MET CA C 58.261 0.060 1 153 67 67 MET CB C 33.806 0.000 1 154 67 67 MET N N 125.444 0.018 1 155 73 73 ARG C C 178.175 0.000 1 156 73 73 ARG CA C 59.910 0.064 1 157 73 73 ARG CB C 30.677 0.000 1 158 74 74 THR H H 7.632 0.005 1 159 74 74 THR C C 175.839 0.025 1 160 74 74 THR CA C 63.505 0.168 1 161 74 74 THR CB C 69.674 0.047 1 162 74 74 THR N N 108.646 0.024 1 163 75 75 GLY H H 7.836 0.003 1 164 75 75 GLY C C 172.336 0.006 1 165 75 75 GLY CA C 46.853 0.011 1 166 75 75 GLY N N 107.853 0.010 1 167 76 76 GLU H H 8.629 0.011 1 168 76 76 GLU C C 176.518 0.000 1 169 76 76 GLU CA C 56.856 0.153 1 170 76 76 GLU CB C 32.388 0.135 1 171 76 76 GLU N N 120.625 0.062 1 172 77 77 GLY H H 7.203 0.003 1 173 77 77 GLY C C 170.739 0.002 1 174 77 77 GLY CA C 45.651 0.136 1 175 77 77 GLY N N 131.672 0.025 1 176 78 78 PHE H H 8.175 0.004 1 177 78 78 PHE C C 173.563 0.008 1 178 78 78 PHE CA C 57.351 0.081 1 179 78 78 PHE CB C 42.860 0.047 1 180 78 78 PHE N N 121.036 0.029 1 181 79 79 LEU H H 9.257 0.002 1 182 79 79 LEU C C 174.597 0.017 1 183 79 79 LEU CA C 54.214 0.025 1 184 79 79 LEU CB C 43.037 0.092 1 185 79 79 LEU N N 127.499 0.026 1 186 80 80 CYS H H 8.784 0.004 1 187 80 80 CYS C C 172.746 0.005 1 188 80 80 CYS CA C 58.140 0.044 1 189 80 80 CYS CB C 27.545 0.049 1 190 80 80 CYS N N 124.962 0.016 1 191 81 81 VAL H H 9.087 0.005 1 192 81 81 VAL C C 175.076 0.005 1 193 81 81 VAL CA C 61.709 0.083 1 194 81 81 VAL CB C 33.474 0.098 1 195 81 81 VAL N N 126.362 0.028 1 196 82 82 PHE H H 9.315 0.004 1 197 82 82 PHE C C 171.227 0.002 1 198 82 82 PHE CA C 55.565 0.074 1 199 82 82 PHE CB C 40.797 0.191 1 200 82 82 PHE N N 123.749 0.016 1 201 83 83 ALA H H 8.773 0.005 1 202 83 83 ALA C C 179.212 0.008 1 203 83 83 ALA CA C 50.057 0.055 1 204 83 83 ALA CB C 21.706 0.004 1 205 83 83 ALA N N 121.545 0.023 1 206 84 84 ILE H H 8.502 0.004 1 207 84 84 ILE C C 174.033 0.028 1 208 84 84 ILE CA C 63.650 0.087 1 209 84 84 ILE CB C 38.243 0.155 1 210 84 84 ILE N N 113.652 0.020 1 211 85 85 ASN H H 7.911 0.002 1 212 85 85 ASN C C 174.670 0.009 1 213 85 85 ASN CA C 52.494 0.076 1 214 85 85 ASN CB C 38.037 0.000 1 215 85 85 ASN N N 116.947 0.007 1 216 86 86 ASN H H 7.870 0.003 1 217 86 86 ASN C C 175.195 0.010 1 218 86 86 ASN CA C 52.217 0.200 1 219 86 86 ASN CB C 39.185 0.043 1 220 86 86 ASN N N 119.032 0.017 1 221 87 87 THR H H 9.248 0.006 1 222 87 87 THR C C 176.146 0.000 1 223 87 87 THR CA C 67.146 0.048 1 224 87 87 THR CB C 68.726 0.076 1 225 87 87 THR N N 124.350 0.029 1 226 88 88 LYS H H 8.435 0.003 1 227 88 88 LYS C C 178.099 0.018 1 228 88 88 LYS CA C 59.867 0.111 1 229 88 88 LYS CB C 31.393 0.097 1 230 88 88 LYS N N 124.281 0.020 1 231 89 89 SER H H 7.989 0.003 1 232 89 89 SER C C 175.786 0.002 1 233 89 89 SER CA C 61.974 0.059 1 234 89 89 SER CB C 63.892 0.088 1 235 89 89 SER N N 114.526 0.022 1 236 90 90 PHE H H 7.450 0.003 1 237 90 90 PHE C C 177.202 0.010 1 238 90 90 PHE CA C 60.228 0.053 1 239 90 90 PHE CB C 40.148 0.040 1 240 90 90 PHE N N 124.962 0.022 1 241 91 91 GLU H H 8.409 0.003 1 242 91 91 GLU C C 179.438 0.012 1 243 91 91 GLU CA C 59.496 0.083 1 244 91 91 GLU CB C 29.329 0.123 1 245 91 91 GLU N N 121.771 0.019 1 246 92 92 ASP H H 8.534 0.005 1 247 92 92 ASP C C 178.052 0.005 1 248 92 92 ASP CA C 56.563 0.045 1 249 92 92 ASP CB C 41.087 0.041 1 250 92 92 ASP N N 117.122 0.016 1 251 93 93 ILE H H 7.624 0.003 1 252 93 93 ILE C C 177.731 0.013 1 253 93 93 ILE CA C 62.770 0.130 1 254 93 93 ILE CB C 34.512 0.232 1 255 93 93 ILE N N 120.868 0.024 1 256 94 94 HIS H H 7.938 0.008 1 257 94 94 HIS C C 177.003 0.020 1 258 94 94 HIS CA C 59.814 0.050 1 259 94 94 HIS CB C 29.370 0.035 1 260 94 94 HIS N N 116.521 0.033 1 261 95 95 HIS H H 7.266 0.004 1 262 95 95 HIS C C 177.980 0.006 1 263 95 95 HIS CA C 58.435 0.040 1 264 95 95 HIS CB C 28.650 0.130 1 265 95 95 HIS N N 116.916 0.010 1 266 96 96 TYR H H 7.707 0.003 1 267 96 96 TYR C C 177.447 0.009 1 268 96 96 TYR CA C 63.537 0.127 1 269 96 96 TYR CB C 38.056 0.180 1 270 96 96 TYR N N 119.045 0.012 1 271 97 97 ARG H H 8.377 0.001 1 272 97 97 ARG C C 177.380 0.021 1 273 97 97 ARG CA C 60.279 0.053 1 274 97 97 ARG CB C 28.983 0.055 1 275 97 97 ARG N N 118.185 0.006 1 276 98 98 GLU H H 7.853 0.002 1 277 98 98 GLU C C 178.818 0.008 1 278 98 98 GLU CA C 59.423 0.101 1 279 98 98 GLU CB C 29.217 0.139 1 280 98 98 GLU N N 116.880 0.015 1 281 99 99 GLN H H 7.853 0.002 1 282 99 99 GLN C C 177.474 0.006 1 283 99 99 GLN CA C 59.361 0.066 1 284 99 99 GLN CB C 28.287 0.058 1 285 99 99 GLN N N 119.941 0.019 1 286 100 100 ILE H H 8.043 0.006 1 287 100 100 ILE C C 177.217 0.005 1 288 100 100 ILE CA C 66.039 0.163 1 289 100 100 ILE CB C 38.179 0.164 1 290 100 100 ILE N N 119.957 0.011 1 291 101 101 LYS H H 7.762 0.003 1 292 101 101 LYS C C 179.295 0.115 1 293 101 101 LYS CA C 60.012 0.071 1 294 101 101 LYS CB C 32.404 0.154 1 295 101 101 LYS N N 117.199 0.019 1 296 102 102 ARG H H 7.710 0.004 1 297 102 102 ARG C C 179.461 0.000 1 298 102 102 ARG CA C 59.299 0.090 1 299 102 102 ARG CB C 30.124 0.071 1 300 102 102 ARG N N 118.175 0.015 1 301 103 103 VAL H H 8.282 0.006 1 302 103 103 VAL C C 177.937 0.009 1 303 103 103 VAL CA C 65.815 0.134 1 304 103 103 VAL CB C 31.521 0.085 1 305 103 103 VAL N N 118.663 0.021 1 306 104 104 LYS H H 8.116 0.004 1 307 104 104 LYS C C 175.887 0.001 1 308 104 104 LYS CA C 55.571 0.024 1 309 104 104 LYS CB C 31.102 0.093 1 310 104 104 LYS N N 116.244 0.018 1 311 105 105 ASP H H 7.942 0.002 1 312 105 105 ASP C C 174.569 0.018 1 313 105 105 ASP CA C 54.796 0.065 1 314 105 105 ASP CB C 39.694 0.100 1 315 105 105 ASP N N 120.853 0.023 1 316 106 106 SER H H 7.583 0.004 1 317 106 106 SER C C 173.274 0.018 1 318 106 106 SER CA C 57.308 0.084 1 319 106 106 SER CB C 65.331 0.077 1 320 106 106 SER N N 109.276 0.004 1 321 107 107 GLU H H 8.423 0.002 1 322 107 107 GLU CA C 54.457 1.585 1 323 107 107 GLU CB C 30.429 0.000 1 324 107 107 GLU N N 121.360 0.056 1 325 110 110 PRO C C 175.913 0.005 1 326 110 110 PRO CA C 63.937 0.026 1 327 110 110 PRO CB C 32.304 0.095 1 328 111 111 MET H H 8.308 0.005 1 329 111 111 MET C C 173.586 0.014 1 330 111 111 MET CA C 55.515 0.030 1 331 111 111 MET CB C 38.046 0.056 1 332 111 111 MET N N 123.135 0.013 1 333 112 112 VAL H H 8.102 0.002 1 334 112 112 VAL C C 173.210 0.015 1 335 112 112 VAL CA C 61.427 0.074 1 336 112 112 VAL CB C 37.360 0.097 1 337 112 112 VAL N N 118.309 0.030 1 338 113 113 LEU H H 8.965 0.003 1 339 113 113 LEU C C 173.619 0.018 1 340 113 113 LEU CA C 54.232 0.047 1 341 113 113 LEU CB C 44.086 0.032 1 342 113 113 LEU N N 128.971 0.032 1 343 114 114 VAL H H 9.219 0.003 1 344 114 114 VAL C C 173.839 0.007 1 345 114 114 VAL CA C 60.404 0.050 1 346 114 114 VAL CB C 35.170 0.037 1 347 114 114 VAL N N 128.069 0.018 1 348 115 115 GLY H H 8.211 0.002 1 349 115 115 GLY C C 170.985 0.005 1 350 115 115 GLY CA C 45.884 0.134 1 351 115 115 GLY N N 113.487 0.009 1 352 116 116 ASN H H 8.810 0.002 1 353 116 116 ASN C C 174.596 0.009 1 354 116 116 ASN CA C 51.967 0.115 1 355 116 116 ASN CB C 41.429 0.083 1 356 116 116 ASN N N 121.463 0.025 1 357 117 117 LYS H H 7.322 0.003 1 358 117 117 LYS C C 177.291 0.009 1 359 117 117 LYS CA C 57.793 0.076 1 360 117 117 LYS CB C 29.702 0.232 1 361 117 117 LYS N N 111.981 0.016 1 362 118 118 CYS H H 8.646 0.003 1 363 118 118 CYS C C 173.208 0.012 1 364 118 118 CYS CA C 61.670 0.141 1 365 118 118 CYS CB C 26.566 0.058 1 366 118 118 CYS N N 114.021 0.011 1 367 119 119 ASP H H 8.570 0.006 1 368 119 119 ASP C C 175.561 0.000 1 369 119 119 ASP CA C 54.293 0.095 1 370 119 119 ASP CB C 41.649 0.040 1 371 119 119 ASP N N 116.832 0.010 1 372 120 120 LEU H H 7.813 0.002 1 373 120 120 LEU C C 176.201 0.000 1 374 120 120 LEU CA C 53.459 0.050 1 375 120 120 LEU N N 121.621 0.015 1 376 121 121 PRO C C 176.966 0.007 1 377 121 121 PRO CA C 63.654 0.116 1 378 121 121 PRO CB C 31.699 0.145 1 379 122 122 SER H H 7.269 0.003 1 380 122 122 SER C C 172.675 0.008 1 381 122 122 SER CA C 56.696 0.097 1 382 122 122 SER CB C 62.686 0.089 1 383 122 122 SER N N 113.220 0.014 1 384 123 123 ARG H H 7.842 0.002 1 385 123 123 ARG C C 176.064 0.004 1 386 123 123 ARG CA C 56.206 0.176 1 387 123 123 ARG CB C 32.560 0.155 1 388 123 123 ARG N N 120.429 0.007 1 389 124 124 THR H H 9.082 0.003 1 390 124 124 THR C C 174.339 0.012 1 391 124 124 THR CA C 62.161 0.052 1 392 124 124 THR CB C 68.627 1.256 1 393 124 124 THR N N 114.655 0.010 1 394 125 125 VAL H H 7.566 0.002 1 395 125 125 VAL C C 175.018 0.002 1 396 125 125 VAL CA C 61.847 0.103 1 397 125 125 VAL CB C 33.126 0.051 1 398 125 125 VAL N N 124.162 0.007 1 399 126 126 ASP H H 8.587 0.002 1 400 126 126 ASP C C 176.580 0.002 1 401 126 126 ASP CA C 54.565 0.068 1 402 126 126 ASP CB C 42.187 0.116 1 403 126 126 ASP N N 128.375 0.027 1 404 127 127 THR H H 8.722 0.004 1 405 127 127 THR C C 175.665 0.012 1 406 127 127 THR CA C 67.541 0.076 1 407 127 127 THR CB C 69.265 0.064 1 408 127 127 THR N N 121.621 0.016 1 409 128 128 LYS H H 8.404 0.001 1 410 128 128 LYS C C 178.280 0.018 1 411 128 128 LYS CA C 59.836 0.110 1 412 128 128 LYS CB C 32.057 0.047 1 413 128 128 LYS N N 120.508 0.011 1 414 129 129 GLN H H 7.347 0.002 1 415 129 129 GLN C C 179.278 0.019 1 416 129 129 GLN CA C 58.850 0.081 1 417 129 129 GLN CB C 28.731 0.013 1 418 129 129 GLN N N 117.465 0.021 1 419 130 130 ALA H H 7.073 0.004 1 420 130 130 ALA C C 177.943 0.000 1 421 130 130 ALA CA C 55.110 0.091 1 422 130 130 ALA CB C 18.867 0.052 1 423 130 130 ALA N N 122.508 0.015 1 424 131 131 GLN H H 8.420 0.003 1 425 131 131 GLN C C 179.411 0.008 1 426 131 131 GLN CA C 59.305 0.041 1 427 131 131 GLN CB C 28.580 0.086 1 428 131 131 GLN N N 117.951 0.021 1 429 132 132 ASP H H 8.501 0.004 1 430 132 132 ASP C C 178.866 0.000 1 431 132 132 ASP CA C 57.565 0.118 1 432 132 132 ASP CB C 39.849 0.187 1 433 132 132 ASP N N 120.415 0.014 1 434 133 133 LEU H H 7.544 0.004 1 435 133 133 LEU C C 178.873 0.009 1 436 133 133 LEU CA C 58.235 0.093 1 437 133 133 LEU CB C 41.744 0.116 1 438 133 133 LEU N N 123.591 0.017 1 439 134 134 ALA H H 8.248 0.005 1 440 134 134 ALA C C 179.832 0.025 1 441 134 134 ALA CA C 56.239 0.058 1 442 134 134 ALA CB C 18.330 0.005 1 443 134 134 ALA N N 121.629 0.011 1 444 135 135 ARG H H 8.467 0.003 1 445 135 135 ARG C C 179.976 0.011 1 446 135 135 ARG CA C 59.806 0.041 1 447 135 135 ARG CB C 30.007 0.138 1 448 135 135 ARG N N 118.272 0.019 1 449 136 136 SER H H 7.960 0.003 1 450 136 136 SER C C 176.101 0.000 1 451 136 136 SER CA C 61.746 0.135 1 452 136 136 SER CB C 62.617 0.102 1 453 136 136 SER N N 117.664 0.015 1 454 137 137 TYR H H 7.630 0.005 1 455 137 137 TYR C C 176.180 0.042 1 456 137 137 TYR CA C 55.014 0.091 1 457 137 137 TYR CB C 38.826 0.038 1 458 137 137 TYR N N 119.819 0.019 1 459 138 138 GLY H H 8.301 0.003 1 460 138 138 GLY C C 175.161 0.013 1 461 138 138 GLY CA C 46.778 0.057 1 462 138 138 GLY N N 111.035 0.017 1 463 139 139 ILE H H 8.050 0.004 1 464 139 139 ILE CA C 58.726 0.057 1 465 139 139 ILE CB C 38.497 0.000 1 466 139 139 ILE N N 113.029 0.007 1 467 140 140 PRO C C 174.550 0.002 1 468 140 140 PRO CA C 62.640 0.087 1 469 140 140 PRO CB C 33.038 0.076 1 470 141 141 PHE H H 8.272 0.003 1 471 141 141 PHE C C 173.684 0.028 1 472 141 141 PHE CA C 54.940 0.140 1 473 141 141 PHE CB C 42.326 0.066 1 474 141 141 PHE N N 120.242 0.027 1 475 142 142 ILE H H 8.385 0.004 1 476 142 142 ILE C C 172.747 0.011 1 477 142 142 ILE CA C 59.758 0.038 1 478 142 142 ILE CB C 42.433 0.005 1 479 142 142 ILE N N 129.951 0.067 1 480 143 143 GLU H H 7.805 0.003 1 481 143 143 GLU C C 176.175 0.011 1 482 143 143 GLU CA C 55.810 0.065 1 483 143 143 GLU CB C 30.861 0.093 1 484 143 143 GLU N N 125.265 0.007 1 485 144 144 THR H H 8.815 0.003 1 486 144 144 THR C C 176.138 0.024 1 487 144 144 THR CA C 60.004 0.164 1 488 144 144 THR CB C 74.025 0.088 1 489 144 144 THR N N 112.380 0.013 1 490 145 145 SER H H 8.712 0.002 1 491 145 145 SER C C 175.611 0.017 1 492 145 145 SER CA C 57.865 0.082 1 493 145 145 SER CB C 64.963 0.065 1 494 145 145 SER N N 112.345 0.006 1 495 146 146 ALA H H 9.168 0.003 1 496 146 146 ALA C C 175.599 0.007 1 497 146 146 ALA CA C 54.704 0.103 1 498 146 146 ALA CB C 18.564 0.046 1 499 146 146 ALA N N 132.297 0.031 1 500 147 147 LYS H H 7.043 0.004 1 501 147 147 LYS C C 176.899 0.010 1 502 147 147 LYS CA C 58.628 0.062 1 503 147 147 LYS CB C 33.807 0.153 1 504 147 147 LYS N N 116.428 0.011 1 505 148 148 THR H H 7.638 0.007 1 506 148 148 THR C C 175.695 0.013 1 507 148 148 THR CA C 61.719 0.085 1 508 148 148 THR CB C 69.684 0.038 1 509 148 148 THR N N 106.218 0.016 1 510 149 149 ARG H H 7.755 0.003 1 511 149 149 ARG C C 175.666 0.005 1 512 149 149 ARG CA C 59.111 0.032 1 513 149 149 ARG CB C 30.621 0.077 1 514 149 149 ARG N N 119.550 0.032 1 515 150 150 GLN H H 7.800 0.002 1 516 150 150 GLN C C 177.024 0.011 1 517 150 150 GLN CA C 57.613 0.050 1 518 150 150 GLN CB C 28.722 0.081 1 519 150 150 GLN N N 124.264 0.019 1 520 151 151 GLY H H 8.926 0.003 1 521 151 151 GLY C C 173.402 0.011 1 522 151 151 GLY CA C 47.112 0.081 1 523 151 151 GLY N N 115.335 0.018 1 524 152 152 VAL H H 7.015 0.003 1 525 152 152 VAL C C 176.502 0.000 1 526 152 152 VAL CA C 68.481 0.054 1 527 152 152 VAL CB C 31.930 0.000 1 528 152 152 VAL N N 120.509 0.021 1 529 153 153 ASP C C 177.129 0.005 1 530 153 153 ASP CA C 57.733 0.101 1 531 153 153 ASP CB C 39.335 0.091 1 532 154 154 ASP H H 8.038 0.004 1 533 154 154 ASP C C 179.337 0.008 1 534 154 154 ASP CA C 57.580 0.132 1 535 154 154 ASP CB C 40.288 0.139 1 536 154 154 ASP N N 116.264 0.019 1 537 155 155 ALA H H 8.613 0.003 1 538 155 155 ALA C C 177.764 0.013 1 539 155 155 ALA CA C 56.626 0.063 1 540 155 155 ALA CB C 17.404 0.025 1 541 155 155 ALA N N 124.775 0.022 1 542 156 156 PHE H H 7.236 0.004 1 543 156 156 PHE C C 178.139 0.010 1 544 156 156 PHE CA C 63.352 0.057 1 545 156 156 PHE CB C 39.397 0.078 1 546 156 156 PHE N N 112.949 0.015 1 547 157 157 TYR H H 9.502 0.004 1 548 157 157 TYR C C 178.998 0.013 1 549 157 157 TYR CA C 58.977 0.060 1 550 157 157 TYR CB C 35.487 0.078 1 551 157 157 TYR N N 119.529 0.014 1 552 158 158 THR H H 8.587 0.004 1 553 158 158 THR C C 175.565 0.027 1 554 158 158 THR CA C 67.866 0.069 1 555 158 158 THR N N 116.532 0.019 1 556 159 159 LEU H H 7.377 0.218 1 557 159 159 LEU C C 177.250 0.322 1 558 159 159 LEU CA C 58.371 0.031 1 559 159 159 LEU CB C 40.133 0.039 1 560 159 159 LEU N N 121.687 0.888 1 561 160 160 VAL H H 7.696 0.016 1 562 160 160 VAL C C 177.404 0.012 1 563 160 160 VAL CA C 67.905 0.084 1 564 160 160 VAL CB C 30.522 0.232 1 565 160 160 VAL N N 119.750 0.046 1 566 161 161 ARG H H 8.076 0.006 1 567 161 161 ARG C C 179.546 0.005 1 568 161 161 ARG CA C 61.187 0.034 1 569 161 161 ARG CB C 29.596 0.021 1 570 161 161 ARG N N 118.462 0.052 1 571 162 162 GLU H H 8.346 0.011 1 572 162 162 GLU C C 179.883 0.027 1 573 162 162 GLU CA C 59.260 0.058 1 574 162 162 GLU CB C 30.224 0.108 1 575 162 162 GLU N N 119.432 0.026 1 576 163 163 ILE H H 8.457 0.004 1 577 163 163 ILE C C 178.369 0.018 1 578 163 163 ILE CA C 66.582 0.149 1 579 163 163 ILE CB C 37.982 0.038 1 580 163 163 ILE N N 123.394 0.021 1 581 164 164 ARG H H 8.718 0.004 1 582 164 164 ARG C C 178.868 0.013 1 583 164 164 ARG CA C 60.604 0.075 1 584 164 164 ARG CB C 30.982 0.207 1 585 164 164 ARG N N 120.302 0.019 1 586 165 165 LYS H H 7.927 0.004 1 587 165 165 LYS C C 178.471 0.006 1 588 165 165 LYS CA C 59.513 0.050 1 589 165 165 LYS CB C 32.574 0.065 1 590 165 165 LYS N N 117.270 0.025 1 591 166 166 HIS H H 7.826 0.002 1 592 166 166 HIS C C 176.347 0.013 1 593 166 166 HIS CA C 58.690 0.052 1 594 166 166 HIS CB C 29.248 0.040 1 595 166 166 HIS N N 117.322 0.025 1 596 167 167 LYS H H 8.235 0.004 1 597 167 167 LYS C C 177.772 0.016 1 598 167 167 LYS CA C 58.632 0.066 1 599 167 167 LYS CB C 33.004 0.097 1 600 167 167 LYS N N 119.517 0.015 1 601 168 168 GLU H H 7.922 0.004 1 602 168 168 GLU C C 176.500 0.001 1 603 168 168 GLU CA C 57.500 0.141 1 604 168 168 GLU CB C 30.117 0.088 1 605 168 168 GLU N N 118.595 0.020 1 606 169 169 LYS H H 7.699 0.001 1 607 169 169 LYS C C 175.658 0.006 1 608 169 169 LYS CA C 56.694 0.143 1 609 169 169 LYS CB C 32.891 0.095 1 610 169 169 LYS N N 120.140 0.016 1 611 170 170 MET H H 7.755 0.002 1 612 170 170 MET C C 180.757 0.000 1 613 170 170 MET CA C 57.629 0.000 1 614 170 170 MET N N 126.489 0.019 1 stop_ save_