data_15809 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; myristoylated yeast ARF1, GDP bound ; _BMRB_accession_number 15809 _BMRB_flat_file_name bmr15809.str _Entry_type original _Submission_date 2008-06-18 _Accession_date 2008-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prestegard James . . 2 Liu Yizhou . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 357 "13C chemical shifts" 525 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-12 original author . stop_ _Original_release_date 2009-03-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Membrane Interaction of Myristoylated ARF1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19141284 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Yizhou . . 2 Kahn Richard A. . 3 Prestegard James H. . stop_ _Journal_abbreviation Structure _Journal_volume 17 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 79 _Page_last 87 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'myr-yARF1.GDP, monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label myr-yARF1.GDP $myr-yARF1.GDP GDP $GDP MYR $MYR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_myr-yARF1.GDP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common myr-yARF1.GDP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; GLFASKLFSNLFGNKEMRIL MVGLDGAGKTTVLYKLKLGE VITTIPTIGFNVETVQYKNI SFTVWDVGGQDRIRSLWRHY YRNTEGVIFVVDSNDRSRIG EAREVMQRMLNEDELRNAAW LVFANKQDLPEAMSAAEITE KLGLHSIRNRPWFIQATCAT SGEGLYEGLEWLSNSLKNST LVRP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 LEU 3 4 PHE 4 5 ALA 5 6 SER 6 7 LYS 7 8 LEU 8 9 PHE 9 10 SER 10 11 ASN 11 12 LEU 12 13 PHE 13 14 GLY 14 15 ASN 15 16 LYS 16 17 GLU 17 18 MET 18 19 ARG 19 20 ILE 20 21 LEU 21 22 MET 22 23 VAL 23 24 GLY 24 25 LEU 25 26 ASP 26 27 GLY 27 28 ALA 28 29 GLY 29 30 LYS 30 31 THR 31 32 THR 32 33 VAL 33 34 LEU 34 35 TYR 35 36 LYS 36 37 LEU 37 38 LYS 38 39 LEU 39 40 GLY 40 41 GLU 41 42 VAL 42 43 ILE 43 44 THR 44 45 THR 45 46 ILE 46 47 PRO 47 48 THR 48 49 ILE 49 50 GLY 50 51 PHE 51 52 ASN 52 53 VAL 53 54 GLU 54 55 THR 55 56 VAL 56 57 GLN 57 58 TYR 58 59 LYS 59 60 ASN 60 61 ILE 61 62 SER 62 63 PHE 63 64 THR 64 65 VAL 65 66 TRP 66 67 ASP 67 68 VAL 68 69 GLY 69 70 GLY 70 71 GLN 71 72 ASP 72 73 ARG 73 74 ILE 74 75 ARG 75 76 SER 76 77 LEU 77 78 TRP 78 79 ARG 79 80 HIS 80 81 TYR 81 82 TYR 82 83 ARG 83 84 ASN 84 85 THR 85 86 GLU 86 87 GLY 87 88 VAL 88 89 ILE 89 90 PHE 90 91 VAL 91 92 VAL 92 93 ASP 93 94 SER 94 95 ASN 95 96 ASP 96 97 ARG 97 98 SER 98 99 ARG 99 100 ILE 100 101 GLY 101 102 GLU 102 103 ALA 103 104 ARG 104 105 GLU 105 106 VAL 106 107 MET 107 108 GLN 108 109 ARG 109 110 MET 110 111 LEU 111 112 ASN 112 113 GLU 113 114 ASP 114 115 GLU 115 116 LEU 116 117 ARG 117 118 ASN 118 119 ALA 119 120 ALA 120 121 TRP 121 122 LEU 122 123 VAL 123 124 PHE 124 125 ALA 125 126 ASN 126 127 LYS 127 128 GLN 128 129 ASP 129 130 LEU 130 131 PRO 131 132 GLU 132 133 ALA 133 134 MET 134 135 SER 135 136 ALA 136 137 ALA 137 138 GLU 138 139 ILE 139 140 THR 140 141 GLU 141 142 LYS 142 143 LEU 143 144 GLY 144 145 LEU 145 146 HIS 146 147 SER 147 148 ILE 148 149 ARG 149 150 ASN 150 151 ARG 151 152 PRO 152 153 TRP 153 154 PHE 154 155 ILE 155 156 GLN 156 157 ALA 157 158 THR 158 159 CYS 159 160 ALA 160 161 THR 161 162 SER 162 163 GLY 163 164 GLU 164 165 GLY 165 166 LEU 166 167 TYR 167 168 GLU 168 169 GLY 169 170 LEU 170 171 GLU 171 172 TRP 172 173 LEU 173 174 SER 174 175 ASN 175 176 SER 176 177 LEU 177 178 LYS 178 179 ASN 179 180 SER 180 181 THR 181 182 LEU 182 183 VAL 183 184 ARG 184 185 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 15626 yeast_ARF1 98.37 188 100.00 100.00 6.08e-129 PDB 2K5U "Solution Structure Of Myirstoylated Yeast Arf1 Protein, Gdp- Bound" 97.83 181 100.00 100.00 2.51e-128 PDB 2KSQ "The Myristoylated Yeast Arf1 In A Gtp And Bicelle Bound Conformation" 97.83 181 97.22 97.22 7.45e-124 PDB 3TJZ "Crystal Structure Of Arf1 Bound To The GammaZETA-Cop Core Complex" 89.13 164 100.00 100.00 4.66e-116 PDB 4Q66 "Structure Of Exomer Bound To Arf1" 91.85 175 97.04 97.04 8.03e-115 PDB 5A1U "The Structure Of The Copi Coat Triad" 97.83 181 100.00 100.00 2.46e-128 PDB 5A1V "The Structure Of The Copi Coat Linkage I" 97.83 181 100.00 100.00 2.46e-128 PDB 5A1W "The Structure Of The Copi Coat Linkage Ii" 97.83 181 100.00 100.00 2.46e-128 PDB 5A1X "The Structure Of The Copi Coat Linkage Iii" 97.83 181 100.00 100.00 2.46e-128 PDB 5A1Y "The Structure Of The Copi Coat Linkage Iv" 97.83 181 100.00 100.00 2.46e-128 DBJ GAA22060 "K7_Arf1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 181 100.00 100.00 2.46e-128 EMBL CAA58255 "ADP-ribosylationfactor 2 [Saccharomyces cerevisiae]" 97.83 181 100.00 100.00 2.46e-128 EMBL CAA98769 "ARF1 [Saccharomyces cerevisiae]" 97.83 181 100.00 100.00 2.46e-128 EMBL CAG60356 "unnamed protein product [Candida glabrata]" 96.74 181 97.75 98.88 2.94e-124 EMBL CAY78316 "Arf1p [Saccharomyces cerevisiae EC1118]" 97.83 181 100.00 100.00 2.46e-128 EMBL CCC67945 "hypothetical protein NCAS_0A13870 [Naumovozyma castellii CBS 4309]" 97.83 181 97.22 98.89 2.66e-125 GB AAA34431 "ADP-ribosylation factor [Saccharomyces cerevisiae]" 97.83 181 100.00 100.00 2.46e-128 GB AHY74824 "Arf1p [Saccharomyces cerevisiae YJM993]" 97.83 181 100.00 100.00 2.46e-128 GB AJP37565 "Arf1p [Saccharomyces cerevisiae YJM1078]" 97.83 181 100.00 100.00 2.46e-128 GB AJU57677 "Arf1p [Saccharomyces cerevisiae YJM189]" 97.83 181 100.00 100.00 2.46e-128 GB AJU58380 "Arf1p [Saccharomyces cerevisiae YJM193]" 97.83 181 100.00 100.00 2.46e-128 REF NP_010089 "Arf family GTPase ARF1 [Saccharomyces cerevisiae S288c]" 97.83 181 100.00 100.00 2.46e-128 REF XP_001646910 "hypothetical protein Kpol_2000p16 [Vanderwaltozyma polyspora DSM 70294]" 97.83 181 97.22 98.89 1.66e-125 REF XP_003667691 "hypothetical protein NDAI_0A02910 [Naumovozyma dairenensis CBS 421]" 97.83 181 97.22 98.89 2.54e-125 REF XP_003674325 "hypothetical protein NCAS_0A13870 [Naumovozyma castellii CBS 4309]" 97.83 181 97.22 98.89 2.66e-125 REF XP_003676799 "hypothetical protein NCAS_0E03720 [Naumovozyma castellii CBS 4309]" 97.83 181 97.78 98.89 8.90e-126 SP P11076 "RecName: Full=ADP-ribosylation factor 1" 97.83 181 100.00 100.00 2.46e-128 TPG DAA11671 "TPA: Arf family GTPase ARF1 [Saccharomyces cerevisiae S288c]" 97.83 181 100.00 100.00 2.46e-128 stop_ save_ ############# # Ligands # ############# save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common "GDP (GUANOSINE-5'-DIPHOSPHATE)" _BMRB_code . _PDB_code GDP _Molecular_mass 443.201 _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 Fri Oct 21 12:58:25 2011 ; 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_ save_MYR _Saveframe_category ligand _Mol_type non-polymer _Name_common "MYR (MYRISTIC ACID)" _BMRB_code . _PDB_code MYR _Molecular_mass 228.371 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 30 15:39:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 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 C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? 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 $myr-yARF1.GDP 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $myr-yARF1.GDP 'recombinant technology' . Escherichia coli . pET20(b) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $myr-yARF1.GDP 0.8 mM '[U-13C; U-15N; Methyl-1H;U-2H;]' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type gel _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $myr-yARF1.GDP 0.5 mM '[U-13C; U-15N; U-2H]' KH2PO4-K2HPO4 50 mM . NaCl 50 mM . K2SO4 10 mM . MgCl2 2 mM . DTT 2 mM . H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $myr-yARF1.GDP 0.7 mM '[U-13C; U-15N; U-2H]' KH2PO4-K2HPO4 50 mM . NaCl 50 mM . K2SO4 10 mM . MgCl2 2 mM . DTT 2 mM . H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_13C-filtered-13C-edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered-13C-edited NOESY' _Sample_label $sample_2 save_ save_3D_CCmHm-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCmHm-TOCSY' _Sample_label $sample_2 save_ save_HSQC-TROSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-TROSY _Sample_label $sample_3 save_ save_HNCO-JNH_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO-JNH _Sample_label $sample_3 save_ save_HNCO-JNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO-JNCO _Sample_label $sample_3 save_ save_HSQC-TROSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-TROSY _Sample_label $sample_2 save_ save_HNCO-JNH_18 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO-JNH _Sample_label $sample_2 save_ save_HNCO-JNCO_19 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO-JNCO _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNHA' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(COCA)CB' '3D 1H-13C NOESY' '3D CCmHm-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name myr-yARF1.GDP _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 2 1 GLY H H 8.034 0.000 1 2 2 1 GLY CA C 46.534 0.000 1 3 2 1 GLY N N 112.684 0.000 1 4 11 10 ASN C C 175.556 0.000 1 5 11 10 ASN CA C 54.067 0.000 1 6 11 10 ASN CB C 37.818 0.000 1 7 12 11 LEU H H 7.849 0.001 1 8 12 11 LEU HD1 H 0.784 0.003 1 9 12 11 LEU HD2 H 0.659 0.003 1 10 12 11 LEU CA C 55.222 0.024 1 11 12 11 LEU CB C 41.709 0.097 1 12 12 11 LEU CD1 C 25.489 0.016 2 13 12 11 LEU CD2 C 23.261 0.005 2 14 12 11 LEU N N 118.848 0.000 1 15 13 12 PHE C C 176.199 0.017 1 16 13 12 PHE CA C 57.037 0.000 1 17 13 12 PHE CB C 38.498 0.000 1 18 14 13 GLY H H 8.008 0.000 1 19 14 13 GLY CA C 46.443 0.000 1 20 14 13 GLY N N 108.148 0.000 1 21 15 14 ASN C C 175.497 0.161 1 22 15 14 ASN CA C 53.051 0.000 1 23 15 14 ASN CB C 38.730 0.042 1 24 16 15 LYS H H 7.911 0.018 1 25 16 15 LYS HA H 4.302 0.000 1 26 16 15 LYS C C 175.680 0.070 1 27 16 15 LYS CA C 55.736 0.090 1 28 16 15 LYS CB C 32.704 0.064 1 29 16 15 LYS N N 120.799 0.023 1 30 17 16 GLU H H 8.562 0.021 1 31 17 16 GLU C C 176.003 0.016 1 32 17 16 GLU CA C 56.773 0.000 1 33 17 16 GLU CB C 29.455 0.000 1 34 17 16 GLU N N 124.653 0.000 1 35 18 17 MET H H 8.506 0.001 1 36 18 17 MET CA C 54.329 0.030 1 37 18 17 MET N N 123.447 0.012 1 38 19 18 ARG H H 8.891 0.017 1 39 19 18 ARG C C 174.825 0.025 1 40 19 18 ARG CA C 55.474 0.097 1 41 19 18 ARG N N 124.059 0.054 1 42 20 19 ILE H H 8.558 0.002 1 43 20 19 ILE HD1 H 0.333 0.004 1 44 20 19 ILE CA C 58.912 0.000 1 45 20 19 ILE CD1 C 10.813 0.017 1 46 20 19 ILE CG1 C 26.269 0.000 1 47 20 19 ILE CG2 C 16.579 0.000 1 48 20 19 ILE N N 124.908 0.030 1 49 21 20 LEU H H 8.166 0.012 1 50 21 20 LEU HD1 H 0.706 0.007 1 51 21 20 LEU C C 174.612 0.000 1 52 21 20 LEU CA C 52.725 0.020 1 53 21 20 LEU CD1 C 24.396 0.058 2 54 21 20 LEU N N 128.520 0.080 1 55 22 21 MET H H 9.036 0.000 1 56 22 21 MET HE H 1.820 0.005 1 57 22 21 MET C C 172.946 0.042 1 58 22 21 MET CA C 54.070 0.000 1 59 22 21 MET CE C 15.831 0.026 1 60 22 21 MET N N 125.808 0.000 1 61 23 22 VAL H H 8.433 0.001 1 62 23 22 VAL HG1 H -0.305 0.008 1 63 23 22 VAL HG2 H 0.324 0.009 1 64 23 22 VAL C C 174.046 0.000 1 65 23 22 VAL CA C 57.504 0.001 1 66 23 22 VAL CB C 36.564 0.012 1 67 23 22 VAL CG1 C 19.750 0.020 2 68 23 22 VAL CG2 C 18.225 0.024 2 69 23 22 VAL N N 115.319 0.017 1 70 24 23 GLY H H 6.382 0.005 1 71 24 23 GLY C C 172.809 0.017 1 72 24 23 GLY CA C 43.121 0.000 1 73 24 23 GLY N N 102.586 0.015 1 74 25 24 LEU H H 10.090 0.008 1 75 25 24 LEU HD1 H 0.964 0.006 1 76 25 24 LEU HD2 H 0.989 0.013 1 77 25 24 LEU C C 179.037 0.022 1 78 25 24 LEU CA C 55.383 0.011 1 79 25 24 LEU CB C 40.201 0.016 1 80 25 24 LEU CD1 C 23.089 0.023 2 81 25 24 LEU CD2 C 26.018 0.031 2 82 25 24 LEU N N 124.531 0.018 1 83 26 25 ASP H H 8.927 0.003 1 84 26 25 ASP HA H 4.193 0.000 1 85 26 25 ASP C C 176.334 0.025 1 86 26 25 ASP CA C 55.122 0.000 1 87 26 25 ASP CB C 39.803 0.000 1 88 26 25 ASP N N 119.976 0.013 1 89 27 26 GLY H H 11.055 0.007 1 90 27 26 GLY C C 173.226 0.011 1 91 27 26 GLY CA C 45.050 0.000 1 92 27 26 GLY N N 114.952 0.018 1 93 28 27 ALA H H 7.417 0.004 1 94 28 27 ALA HA H 3.788 0.000 1 95 28 27 ALA HB H 1.065 0.017 1 96 28 27 ALA C C 176.081 0.020 1 97 28 27 ALA CA C 55.044 0.000 1 98 28 27 ALA CB C 19.737 0.008 1 99 28 27 ALA N N 123.009 0.023 1 100 29 28 GLY H H 8.686 0.012 1 101 29 28 GLY C C 174.163 0.031 1 102 29 28 GLY CA C 45.348 0.000 1 103 29 28 GLY N N 102.797 0.011 1 104 30 29 LYS H H 9.841 0.011 1 105 30 29 LYS C C 177.487 0.030 1 106 30 29 LYS CA C 59.382 0.000 1 107 30 29 LYS CB C 29.103 0.000 1 108 30 29 LYS N N 122.974 0.039 1 109 31 30 THR H H 9.046 0.007 1 110 31 30 THR C C 175.803 0.020 1 111 31 30 THR CA C 68.332 0.000 1 112 31 30 THR N N 122.163 0.028 1 113 32 31 THR H H 8.764 0.004 1 114 32 31 THR C C 178.538 0.030 1 115 32 31 THR CA C 68.168 0.000 1 116 32 31 THR N N 118.981 0.011 1 117 33 32 VAL H H 8.109 0.021 1 118 33 32 VAL HG1 H 0.789 0.008 1 119 33 32 VAL HG2 H 0.981 0.007 1 120 33 32 VAL C C 176.481 0.021 1 121 33 32 VAL CA C 67.061 0.054 1 122 33 32 VAL CB C 30.706 0.079 1 123 33 32 VAL CG1 C 21.758 0.022 2 124 33 32 VAL CG2 C 23.167 0.083 2 125 33 32 VAL N N 121.248 0.000 1 126 34 33 LEU H H 8.040 0.028 1 127 34 33 LEU C C 179.655 0.014 1 128 34 33 LEU CA C 58.248 0.018 1 129 34 33 LEU N N 117.301 0.000 1 130 35 34 TYR H H 8.225 0.002 1 131 35 34 TYR C C 179.463 0.010 1 132 35 34 TYR CA C 61.473 0.039 1 133 35 34 TYR CB C 37.675 0.000 1 134 35 34 TYR N N 115.451 0.055 1 135 36 35 LYS H H 8.120 0.007 1 136 36 35 LYS C C 177.680 0.014 1 137 36 35 LYS CA C 55.982 0.000 1 138 36 35 LYS CB C 30.924 0.000 1 139 36 35 LYS N N 121.783 0.017 1 140 37 36 LEU H H 7.494 0.008 1 141 37 36 LEU HD1 H 0.182 0.004 1 142 37 36 LEU HD2 H 0.755 0.002 1 143 37 36 LEU C C 176.428 0.018 1 144 37 36 LEU CA C 56.099 0.000 1 145 37 36 LEU CB C 40.653 0.000 1 146 37 36 LEU CD1 C 25.249 0.003 2 147 37 36 LEU N N 114.870 0.020 1 148 38 37 LYS H H 7.224 0.005 1 149 38 37 LYS C C 176.465 0.004 1 150 38 37 LYS CA C 56.984 0.000 1 151 38 37 LYS N N 111.559 0.054 1 152 39 38 LEU H H 8.070 0.019 1 153 39 38 LEU HD1 H 0.174 0.008 1 154 39 38 LEU HD2 H 0.618 0.000 1 155 39 38 LEU C C 176.183 0.025 1 156 39 38 LEU CA C 54.419 0.000 1 157 39 38 LEU CB C 41.947 0.000 1 158 39 38 LEU N N 117.405 0.004 1 159 40 39 GLY H H 7.104 0.012 1 160 40 39 GLY C C 172.351 0.022 1 161 40 39 GLY CA C 44.129 0.111 1 162 40 39 GLY N N 103.661 0.073 1 163 41 40 GLU H H 8.407 0.016 1 164 41 40 GLU C C 175.218 0.092 1 165 41 40 GLU CA C 55.826 0.000 1 166 41 40 GLU CB C 29.588 0.000 1 167 41 40 GLU N N 121.224 0.013 1 168 42 41 VAL H H 8.233 0.012 1 169 42 41 VAL HG1 H 0.402 0.006 1 170 42 41 VAL HG2 H 0.602 0.005 1 171 42 41 VAL C C 176.388 0.002 1 172 42 41 VAL CA C 61.984 0.022 1 173 42 41 VAL CB C 31.176 0.000 1 174 42 41 VAL CG1 C 20.829 0.017 2 175 42 41 VAL CG2 C 21.348 0.029 2 176 42 41 VAL N N 124.481 0.006 1 177 43 42 ILE H H 9.085 0.011 1 178 43 42 ILE HD1 H 0.722 0.001 1 179 43 42 ILE C C 176.544 0.023 1 180 43 42 ILE CA C 58.991 0.000 1 181 43 42 ILE CB C 37.802 0.000 1 182 43 42 ILE CD1 C 11.249 0.051 1 183 43 42 ILE CG1 C 26.247 0.000 1 184 43 42 ILE CG2 C 16.501 0.000 1 185 43 42 ILE N N 131.959 0.006 1 186 44 43 THR H H 8.858 0.008 1 187 44 43 THR C C 174.648 0.012 1 188 44 43 THR CA C 61.844 0.000 1 189 44 43 THR CB C 69.328 0.000 1 190 44 43 THR N N 125.185 0.002 1 191 45 44 THR H H 9.320 0.003 1 192 45 44 THR HG2 H 1.075 0.007 1 193 45 44 THR C C 172.270 0.001 1 194 45 44 THR CA C 59.984 0.024 1 195 45 44 THR CB C 71.320 0.000 1 196 45 44 THR N N 121.070 0.018 1 197 46 45 ILE H H 8.375 0.003 1 198 46 45 ILE HD1 H 0.793 0.003 1 199 46 45 ILE HG2 H 0.735 0.002 1 200 46 45 ILE CA C 57.773 0.003 1 201 46 45 ILE CB C 37.864 0.070 1 202 46 45 ILE CD1 C 13.748 0.016 1 203 46 45 ILE CG1 C 25.960 0.000 1 204 46 45 ILE CG2 C 17.451 0.026 1 205 46 45 ILE N N 121.818 0.026 1 206 47 46 PRO C C 177.428 0.005 1 207 47 46 PRO CA C 64.189 0.000 1 208 47 46 PRO CB C 31.968 0.000 1 209 48 47 THR H H 7.358 0.014 1 210 48 47 THR HA H 4.461 0.000 1 211 48 47 THR C C 171.855 0.017 1 212 48 47 THR CA C 59.851 0.000 1 213 48 47 THR N N 108.445 0.033 1 214 49 48 ILE H H 7.901 0.005 1 215 49 48 ILE HA H 4.327 0.000 1 216 49 48 ILE HD1 H 0.844 0.003 1 217 49 48 ILE HG2 H 0.854 0.009 1 218 49 48 ILE C C 177.220 0.003 1 219 49 48 ILE CA C 62.992 0.012 1 220 49 48 ILE CB C 36.740 0.036 1 221 49 48 ILE CD1 C 12.390 0.037 1 222 49 48 ILE CG1 C 27.191 0.105 1 223 49 48 ILE CG2 C 16.386 0.117 1 224 49 48 ILE N N 123.694 0.022 1 225 50 49 GLY H H 8.808 0.018 1 226 50 49 GLY C C 173.368 0.000 1 227 50 49 GLY CA C 44.735 0.197 1 228 50 49 GLY N N 114.142 0.015 1 229 51 50 PHE H H 8.247 0.016 1 230 51 50 PHE C C 170.936 0.000 1 231 51 50 PHE CA C 55.190 0.000 1 232 51 50 PHE N N 123.390 0.000 1 233 52 51 ASN H H 7.787 0.005 1 234 52 51 ASN HD21 H 6.671 0.004 2 235 52 51 ASN HD22 H 7.279 0.004 2 236 52 51 ASN C C 173.897 0.003 1 237 52 51 ASN CA C 52.191 0.000 1 238 52 51 ASN CB C 40.062 0.000 1 239 52 51 ASN N N 121.801 0.000 1 240 52 51 ASN ND2 N 111.915 0.001 1 241 53 52 VAL H H 8.836 0.019 1 242 53 52 VAL HG1 H 0.147 0.005 1 243 53 52 VAL HG2 H 0.687 0.007 1 244 53 52 VAL C C 175.539 0.031 1 245 53 52 VAL CA C 61.015 0.000 1 246 53 52 VAL CB C 33.783 0.000 1 247 53 52 VAL CG1 C 21.558 0.028 2 248 53 52 VAL CG2 C 22.041 0.019 2 249 53 52 VAL N N 124.050 0.016 1 250 54 53 GLU H H 8.752 0.009 1 251 54 53 GLU C C 175.616 0.041 1 252 54 53 GLU CA C 53.871 0.000 1 253 54 53 GLU CB C 32.071 0.000 1 254 54 53 GLU N N 125.834 0.034 1 255 55 54 THR H H 8.951 0.010 1 256 55 54 THR HG2 H 0.195 0.009 1 257 55 54 THR C C 172.101 0.023 1 258 55 54 THR CA C 59.825 0.005 1 259 55 54 THR N N 114.261 0.024 1 260 56 55 VAL H H 8.428 0.001 1 261 56 55 VAL HG1 H 0.591 0.013 1 262 56 55 VAL HG2 H 0.666 0.020 1 263 56 55 VAL C C 173.274 0.028 1 264 56 55 VAL CA C 61.092 0.017 1 265 56 55 VAL CB C 35.855 0.011 1 266 56 55 VAL CG1 C 20.750 0.020 2 267 56 55 VAL CG2 C 23.269 0.024 2 268 56 55 VAL N N 120.870 0.028 1 269 57 56 GLN H H 8.721 0.007 1 270 57 56 GLN HA H 5.072 0.000 1 271 57 56 GLN C C 174.225 0.000 1 272 57 56 GLN CA C 53.871 0.000 1 273 57 56 GLN CB C 29.714 0.000 1 274 57 56 GLN N N 127.273 0.033 1 275 58 57 TYR H H 9.104 0.002 1 276 58 57 TYR CA C 56.808 0.004 1 277 58 57 TYR N N 128.172 0.003 1 278 59 58 LYS CA C 58.327 0.000 1 279 60 59 ASN H H 8.793 0.000 1 280 60 59 ASN CA C 53.602 0.042 1 281 60 59 ASN CB C 36.933 0.000 1 282 60 59 ASN N N 120.448 0.000 1 283 61 60 ILE H H 8.756 0.001 1 284 61 60 ILE HD1 H 0.347 0.000 1 285 61 60 ILE HG2 H 0.698 0.012 1 286 61 60 ILE C C 174.694 0.006 1 287 61 60 ILE CA C 59.370 0.012 1 288 61 60 ILE CB C 38.118 0.000 1 289 61 60 ILE N N 123.107 0.014 1 290 62 61 SER H H 8.348 0.013 1 291 62 61 SER HB2 H 3.728 0.015 2 292 62 61 SER HB3 H 3.728 0.015 2 293 62 61 SER CA C 56.688 0.000 1 294 62 61 SER N N 119.958 0.108 1 295 63 62 PHE H H 9.120 0.018 1 296 63 62 PHE C C 175.306 0.024 1 297 63 62 PHE CA C 56.692 0.023 1 298 63 62 PHE CB C 41.146 0.000 1 299 63 62 PHE N N 123.530 0.024 1 300 64 63 THR H H 8.409 0.005 1 301 64 63 THR C C 172.881 0.094 1 302 64 63 THR CA C 62.665 0.000 1 303 64 63 THR CB C 70.511 0.000 1 304 64 63 THR N N 119.917 0.032 1 305 65 64 VAL H H 9.449 0.011 1 306 65 64 VAL HG1 H 0.675 0.005 1 307 65 64 VAL CA C 60.987 0.000 1 308 65 64 VAL CB C 33.794 0.000 1 309 65 64 VAL CG1 C 21.901 0.006 2 310 65 64 VAL N N 126.768 0.025 1 311 66 65 TRP HB2 H 3.250 0.000 2 312 66 65 TRP HB3 H 3.441 0.000 2 313 66 65 TRP C C 172.681 0.054 1 314 66 65 TRP CA C 56.724 0.000 1 315 66 65 TRP CB C 30.512 0.000 1 316 67 66 ASP H H 8.896 0.000 1 317 67 66 ASP C C 176.373 0.013 1 318 67 66 ASP CA C 53.012 0.000 1 319 67 66 ASP CB C 41.146 0.000 1 320 67 66 ASP N N 117.151 0.000 1 321 68 67 VAL H H 7.884 0.015 1 322 68 67 VAL HG1 H 0.819 0.006 1 323 68 67 VAL HG2 H 0.741 0.010 1 324 68 67 VAL C C 174.676 0.004 1 325 68 67 VAL CA C 59.897 0.000 1 326 68 67 VAL CB C 32.883 0.000 1 327 68 67 VAL CG1 C 22.176 0.010 2 328 68 67 VAL CG2 C 19.927 0.018 2 329 68 67 VAL N N 116.282 0.032 1 330 69 68 GLY H H 8.436 0.029 1 331 69 68 GLY C C 174.841 0.012 1 332 69 68 GLY CA C 44.670 0.000 1 333 69 68 GLY N N 108.615 0.018 1 334 70 69 GLY H H 9.422 0.000 1 335 70 69 GLY C C 175.007 0.008 1 336 70 69 GLY CA C 45.907 0.000 1 337 70 69 GLY N N 109.076 0.000 1 338 71 70 GLN H H 8.547 0.000 1 339 71 70 GLN HA H 4.435 0.000 1 340 71 70 GLN CA C 56.089 0.000 1 341 71 70 GLN N N 118.148 0.000 1 342 72 71 ASP C C 178.547 0.000 1 343 72 71 ASP CA C 57.428 0.000 1 344 73 72 ARG H H 9.183 0.048 1 345 73 72 ARG CA C 56.653 0.000 1 346 73 72 ARG N N 123.156 0.352 1 347 74 73 ILE H H 7.641 0.013 1 348 74 73 ILE CA C 61.315 0.000 1 349 74 73 ILE N N 118.817 0.051 1 350 77 76 LEU H H 7.552 0.000 1 351 77 76 LEU HD1 H 0.656 0.002 1 352 77 76 LEU HD2 H 0.701 0.005 1 353 77 76 LEU C C 178.030 0.034 1 354 77 76 LEU CA C 56.105 0.010 1 355 77 76 LEU CB C 40.912 0.030 1 356 77 76 LEU CD1 C 23.688 0.043 2 357 77 76 LEU CD2 C 24.814 0.046 2 358 77 76 LEU CG C 26.377 0.062 1 359 78 77 TRP H H 7.102 0.001 1 360 78 77 TRP HB2 H 3.067 0.000 2 361 78 77 TRP HB3 H 3.067 0.000 2 362 78 77 TRP C C 177.325 0.000 1 363 78 77 TRP CA C 57.274 0.002 1 364 78 77 TRP N N 116.641 0.017 1 365 79 78 ARG H H 7.290 0.006 1 366 79 78 ARG CA C 58.931 0.000 1 367 79 78 ARG N N 115.013 0.000 1 368 81 80 TYR H H 8.433 0.000 1 369 82 81 TYR H H 9.178 0.001 1 370 82 81 TYR C C 173.294 0.011 1 371 82 81 TYR CA C 56.299 0.004 1 372 82 81 TYR CB C 39.944 0.000 1 373 82 81 TYR N N 124.697 0.016 1 374 83 82 ARG H H 8.888 0.000 1 375 83 82 ARG C C 175.748 0.021 1 376 83 82 ARG CA C 58.088 0.000 1 377 83 82 ARG N N 123.495 0.051 1 378 84 83 ASN H H 9.161 0.000 1 379 84 83 ASN C C 177.332 0.000 1 380 84 83 ASN CA C 53.324 0.000 1 381 84 83 ASN N N 118.960 0.000 1 382 85 84 THR H H 7.760 0.000 1 383 85 84 THR C C 174.847 0.028 1 384 85 84 THR CA C 64.346 0.000 1 385 85 84 THR CB C 69.594 0.000 1 386 85 84 THR N N 116.503 0.000 1 387 86 85 GLU H H 8.640 0.000 1 388 86 85 GLU C C 175.822 0.057 1 389 86 85 GLU CA C 56.998 0.000 1 390 86 85 GLU CB C 31.201 0.000 1 391 86 85 GLU N N 124.963 0.000 1 392 87 86 GLY H H 7.390 0.004 1 393 87 86 GLY CA C 45.175 0.002 1 394 87 86 GLY N N 104.176 0.038 1 395 88 87 VAL H H 8.799 0.008 1 396 88 87 VAL HG1 H -0.188 0.006 1 397 88 87 VAL HG2 H 0.324 0.015 1 398 88 87 VAL C C 173.001 0.007 1 399 88 87 VAL CA C 59.927 0.000 1 400 88 87 VAL CB C 34.019 0.000 1 401 88 87 VAL CG1 C 19.760 0.013 2 402 88 87 VAL CG2 C 21.980 0.000 2 403 88 87 VAL N N 124.158 0.082 1 404 89 88 ILE H H 9.068 0.000 1 405 89 88 ILE HD1 H 0.583 0.001 1 406 89 88 ILE HG2 H 0.448 0.000 1 407 89 88 ILE C C 173.947 0.009 1 408 89 88 ILE CA C 58.363 0.000 1 409 89 88 ILE CB C 38.119 0.000 1 410 89 88 ILE CD1 C 13.943 0.046 1 411 89 88 ILE CG1 C 25.945 0.000 1 412 89 88 ILE CG2 C 16.203 0.000 1 413 89 88 ILE N N 125.130 0.023 1 414 90 89 PHE H H 9.445 0.012 1 415 90 89 PHE HA H 5.066 0.000 1 416 90 89 PHE C C 174.827 0.024 1 417 90 89 PHE CA C 55.848 0.029 1 418 90 89 PHE N N 107.053 0.024 1 419 91 90 VAL H H 8.452 0.013 1 420 91 90 VAL HG1 H 0.712 0.008 1 421 91 90 VAL HG2 H 0.909 0.005 1 422 91 90 VAL C C 174.040 0.006 1 423 91 90 VAL CA C 61.424 0.003 1 424 91 90 VAL CB C 32.162 0.003 1 425 91 90 VAL CG1 C 21.458 0.028 2 426 91 90 VAL CG2 C 23.076 0.057 2 427 91 90 VAL N N 128.193 0.000 1 428 92 91 VAL H H 8.837 0.000 1 429 92 91 VAL HA H 4.329 0.000 1 430 92 91 VAL HG1 H 0.930 0.004 1 431 92 91 VAL HG2 H 0.866 0.013 1 432 92 91 VAL C C 173.805 0.013 1 433 92 91 VAL CA C 59.255 0.020 1 434 92 91 VAL CB C 35.480 0.007 1 435 92 91 VAL CG1 C 21.288 0.007 2 436 92 91 VAL CG2 C 21.025 0.006 2 437 92 91 VAL N N 121.758 0.000 1 438 93 92 ASP H H 9.081 0.005 1 439 93 92 ASP HA H 4.281 0.000 1 440 93 92 ASP C C 177.522 0.014 1 441 93 92 ASP CA C 53.047 0.004 1 442 93 92 ASP CB C 40.134 0.000 1 443 93 92 ASP N N 122.915 0.000 1 444 94 93 SER H H 8.457 0.006 1 445 94 93 SER HB2 H 3.694 0.007 2 446 94 93 SER HB3 H 4.107 0.020 2 447 94 93 SER C C 172.722 0.026 1 448 94 93 SER CA C 60.828 0.000 1 449 94 93 SER CB C 63.038 0.000 1 450 94 93 SER N N 123.075 0.021 1 451 95 94 ASN H H 9.223 0.009 1 452 95 94 ASN HA H 4.814 0.000 1 453 95 94 ASN HD21 H 6.778 0.004 2 454 95 94 ASN HD22 H 7.615 0.016 2 455 95 94 ASN C C 174.260 0.026 1 456 95 94 ASN CA C 52.738 0.000 1 457 95 94 ASN CB C 41.523 0.000 1 458 95 94 ASN N N 117.595 0.013 1 459 95 94 ASN ND2 N 114.905 0.014 1 460 96 95 ASP H H 6.899 0.003 1 461 96 95 ASP HA H 4.849 0.000 1 462 96 95 ASP C C 176.857 0.009 1 463 96 95 ASP CA C 51.526 0.000 1 464 96 95 ASP CB C 38.727 0.000 1 465 96 95 ASP N N 118.552 0.020 1 466 97 96 ARG H H 8.215 0.013 1 467 97 96 ARG C C 178.461 0.033 1 468 97 96 ARG CA C 58.679 0.000 1 469 97 96 ARG CB C 29.204 0.000 1 470 97 96 ARG N N 124.633 0.014 1 471 98 97 SER H H 8.567 0.007 1 472 98 97 SER HB2 H 4.003 0.009 2 473 98 97 SER HB3 H 4.003 0.009 2 474 98 97 SER C C 176.174 0.012 1 475 98 97 SER CA C 60.750 0.000 1 476 98 97 SER CB C 62.620 0.000 1 477 98 97 SER N N 115.510 0.073 1 478 99 98 ARG H H 7.172 0.007 1 479 99 98 ARG HA H 4.852 0.000 1 480 99 98 ARG C C 176.881 0.016 1 481 99 98 ARG CA C 56.021 0.000 1 482 99 98 ARG CB C 30.734 0.000 1 483 99 98 ARG N N 116.324 0.007 1 484 100 99 ILE H H 7.091 0.013 1 485 100 99 ILE HD1 H 0.850 0.005 1 486 100 99 ILE HG2 H 0.965 0.007 1 487 100 99 ILE C C 175.952 0.046 1 488 100 99 ILE CA C 61.100 0.010 1 489 100 99 ILE CB C 36.819 0.009 1 490 100 99 ILE CD1 C 13.712 0.031 1 491 100 99 ILE CG1 C 29.046 0.000 1 492 100 99 ILE CG2 C 18.283 0.122 1 493 100 99 ILE N N 121.156 0.011 1 494 101 100 GLY H H 8.545 0.007 1 495 101 100 GLY HA2 H 3.856 0.000 2 496 101 100 GLY HA3 H 3.856 0.000 2 497 101 100 GLY C C 176.237 0.012 1 498 101 100 GLY CA C 46.589 0.000 1 499 101 100 GLY N N 111.116 0.024 1 500 102 101 GLU H H 7.645 0.014 1 501 102 101 GLU HA H 4.187 0.000 1 502 102 101 GLU C C 176.987 0.030 1 503 102 101 GLU CA C 58.401 0.034 1 504 102 101 GLU CB C 28.858 0.000 1 505 102 101 GLU N N 125.353 0.018 1 506 103 102 ALA H H 8.089 0.017 1 507 103 102 ALA HB H 1.639 0.007 1 508 103 102 ALA C C 178.549 0.014 1 509 103 102 ALA CA C 55.161 0.000 1 510 103 102 ALA CB C 17.074 0.021 1 511 103 102 ALA N N 121.331 0.052 1 512 104 103 ARG H H 8.221 0.006 1 513 104 103 ARG C C 177.557 0.035 1 514 104 103 ARG CA C 59.695 0.000 1 515 104 103 ARG CB C 28.540 0.000 1 516 104 103 ARG N N 117.038 0.017 1 517 105 104 GLU H H 7.916 0.012 1 518 105 104 GLU HG2 H 2.250 0.004 2 519 105 104 GLU HG3 H 2.250 0.004 2 520 105 104 GLU C C 179.883 0.020 1 521 105 104 GLU CA C 59.843 0.000 1 522 105 104 GLU CB C 28.785 0.000 1 523 105 104 GLU N N 118.246 0.010 1 524 106 105 VAL H H 8.166 0.010 1 525 106 105 VAL HG1 H 1.204 0.005 1 526 106 105 VAL HG2 H 1.181 0.014 1 527 106 105 VAL C C 178.031 0.018 1 528 106 105 VAL CA C 65.701 0.005 1 529 106 105 VAL CB C 31.489 0.019 1 530 106 105 VAL CG1 C 22.544 0.023 2 531 106 105 VAL CG2 C 21.568 0.024 2 532 106 105 VAL N N 118.033 0.024 1 533 107 106 MET H H 8.626 0.009 1 534 107 106 MET HE H 1.377 0.005 1 535 107 106 MET C C 178.148 0.013 1 536 107 106 MET CA C 59.421 0.000 1 537 107 106 MET CB C 31.445 0.000 1 538 107 106 MET CE C 17.337 0.026 1 539 107 106 MET N N 121.235 0.019 1 540 108 107 GLN H H 8.654 0.005 1 541 108 107 GLN HE21 H 6.345 0.013 2 542 108 107 GLN HE22 H 7.227 0.005 2 543 108 107 GLN HG2 H 2.287 0.004 2 544 108 107 GLN HG3 H 2.287 0.004 2 545 108 107 GLN C C 178.402 0.024 1 546 108 107 GLN CA C 58.444 0.000 1 547 108 107 GLN CB C 26.783 0.000 1 548 108 107 GLN N N 115.523 0.011 1 549 108 107 GLN NE2 N 111.151 0.049 1 550 109 108 ARG H H 7.500 0.008 1 551 109 108 ARG HA H 4.143 0.000 1 552 109 108 ARG C C 180.324 0.026 1 553 109 108 ARG CA C 59.129 0.019 1 554 109 108 ARG N N 118.076 0.022 1 555 110 109 MET H H 8.068 0.016 1 556 110 109 MET HE H 1.969 0.004 1 557 110 109 MET C C 178.518 0.040 1 558 110 109 MET CA C 59.446 0.000 1 559 110 109 MET CE C 16.541 0.026 1 560 110 109 MET N N 119.273 0.020 1 561 111 110 LEU H H 8.286 0.011 1 562 111 110 LEU HD1 H -0.792 0.007 1 563 111 110 LEU HD2 H 0.059 0.008 1 564 111 110 LEU C C 177.447 0.044 1 565 111 110 LEU CA C 56.473 0.004 1 566 111 110 LEU CB C 41.234 0.002 1 567 111 110 LEU CD1 C 20.685 0.018 2 568 111 110 LEU CD2 C 25.620 0.062 2 569 111 110 LEU N N 118.950 0.024 1 570 112 111 ASN H H 7.152 0.006 1 571 112 111 ASN HA H 4.766 0.000 1 572 112 111 ASN HB2 H 2.615 0.000 2 573 112 111 ASN HB3 H 2.970 0.000 2 574 112 111 ASN HD21 H 6.834 0.000 2 575 112 111 ASN C C 175.263 0.006 1 576 112 111 ASN CA C 52.464 0.000 1 577 112 111 ASN CB C 39.500 0.000 1 578 112 111 ASN N N 114.937 0.030 1 579 113 112 GLU H H 7.359 0.004 1 580 113 112 GLU HA H 4.515 0.000 1 581 113 112 GLU C C 178.589 0.023 1 582 113 112 GLU CA C 55.708 0.000 1 583 113 112 GLU CB C 28.298 0.000 1 584 113 112 GLU N N 120.239 0.028 1 585 114 113 ASP H H 9.356 0.005 1 586 114 113 ASP C C 179.248 0.019 1 587 114 113 ASP CA C 57.780 0.000 1 588 114 113 ASP CB C 40.644 0.000 1 589 114 113 ASP N N 130.002 0.065 1 590 115 114 GLU H H 9.729 0.006 1 591 115 114 GLU C C 176.797 0.023 1 592 115 114 GLU CA C 58.561 0.000 1 593 115 114 GLU CB C 29.690 0.000 1 594 115 114 GLU N N 116.156 0.010 1 595 116 115 LEU H H 7.205 0.019 1 596 116 115 LEU HA H 4.700 0.000 1 597 116 115 LEU HD1 H 0.459 0.005 1 598 116 115 LEU HD2 H 0.558 0.003 1 599 116 115 LEU C C 178.422 0.029 1 600 116 115 LEU CA C 53.012 0.019 1 601 116 115 LEU CB C 42.030 0.023 1 602 116 115 LEU CD1 C 24.650 0.029 2 603 116 115 LEU CD2 C 22.526 0.021 2 604 116 115 LEU CG C 26.354 0.038 1 605 116 115 LEU N N 114.257 0.024 1 606 117 116 ARG H H 7.362 0.009 1 607 117 116 ARG C C 175.735 0.034 1 608 117 116 ARG CA C 58.952 0.000 1 609 117 116 ARG CB C 29.541 0.000 1 610 117 116 ARG N N 120.784 0.014 1 611 118 117 ASN H H 8.631 0.010 1 612 118 117 ASN HD21 H 6.905 0.005 2 613 118 117 ASN HD22 H 7.723 0.002 2 614 118 117 ASN C C 174.949 0.019 1 615 118 117 ASN CA C 52.699 0.000 1 616 118 117 ASN CB C 38.886 0.000 1 617 118 117 ASN N N 114.362 0.013 1 618 119 118 ALA H H 7.399 0.000 1 619 119 118 ALA HB H 1.071 0.011 1 620 119 118 ALA C C 176.890 0.000 1 621 119 118 ALA CA C 52.152 0.000 1 622 119 118 ALA CB C 18.233 0.000 1 623 119 118 ALA N N 122.433 0.003 1 624 120 119 ALA H H 7.340 0.003 1 625 120 119 ALA HB H 1.333 0.001 1 626 120 119 ALA CA C 52.545 0.000 1 627 120 119 ALA CB C 19.383 0.018 1 628 120 119 ALA N N 123.958 0.023 1 629 121 120 TRP H H 8.685 0.015 1 630 121 120 TRP HB2 H 3.032 0.000 2 631 121 120 TRP HB3 H 3.032 0.000 2 632 121 120 TRP CA C 57.665 0.050 1 633 121 120 TRP N N 124.033 0.000 1 634 122 121 LEU H H 9.285 0.015 1 635 122 121 LEU HD1 H 0.985 0.006 1 636 122 121 LEU HD2 H 0.619 0.004 1 637 122 121 LEU C C 174.035 0.033 1 638 122 121 LEU CA C 52.207 0.021 1 639 122 121 LEU CB C 44.317 0.082 1 640 122 121 LEU CD1 C 23.669 0.016 2 641 122 121 LEU CD2 C 27.141 0.061 2 642 122 121 LEU N N 127.540 0.019 1 643 123 122 VAL H H 9.298 0.007 1 644 123 122 VAL HA H 5.265 0.000 1 645 123 122 VAL HG1 H 0.859 0.006 1 646 123 122 VAL HG2 H 1.032 0.010 1 647 123 122 VAL C C 176.176 0.021 1 648 123 122 VAL CA C 59.643 0.001 1 649 123 122 VAL CB C 32.880 0.007 1 650 123 122 VAL CG1 C 20.262 0.021 2 651 123 122 VAL CG2 C 21.659 0.024 2 652 123 122 VAL N N 125.856 0.013 1 653 124 123 PHE H H 8.782 0.009 1 654 124 123 PHE C C 174.691 0.011 1 655 124 123 PHE CA C 52.108 0.000 1 656 124 123 PHE CB C 38.230 0.000 1 657 124 123 PHE N N 124.952 0.000 1 658 125 124 ALA H H 8.705 0.012 1 659 125 124 ALA HA H 4.504 0.000 1 660 125 124 ALA HB H 1.115 0.005 1 661 125 124 ALA C C 174.307 0.010 1 662 125 124 ALA CA C 49.689 0.000 1 663 125 124 ALA CB C 16.090 0.027 1 664 125 124 ALA N N 128.834 0.014 1 665 126 125 ASN H H 8.750 0.008 1 666 126 125 ASN C C 177.039 0.016 1 667 126 125 ASN CA C 52.503 0.000 1 668 126 125 ASN CB C 40.633 0.000 1 669 126 125 ASN N N 121.197 0.018 1 670 127 126 LYS H H 7.654 0.009 1 671 127 126 LYS C C 176.364 0.020 1 672 127 126 LYS CA C 56.881 0.000 1 673 127 126 LYS CB C 28.037 0.000 1 674 127 126 LYS N N 117.365 0.026 1 675 128 127 GLN H H 7.995 0.005 1 676 128 127 GLN HE21 H 6.895 0.012 1 677 128 127 GLN HE22 H 7.728 0.010 1 678 128 127 GLN C C 174.827 0.029 1 679 128 127 GLN CA C 56.842 0.000 1 680 128 127 GLN CB C 27.666 0.000 1 681 128 127 GLN N N 113.055 0.027 1 682 129 128 ASP H H 9.859 0.004 1 683 129 128 ASP HA H 4.327 0.000 1 684 129 128 ASP C C 176.664 0.011 1 685 129 128 ASP CA C 53.910 0.000 1 686 129 128 ASP CB C 40.140 0.000 1 687 129 128 ASP N N 114.332 0.048 1 688 130 129 LEU H H 7.327 0.005 1 689 130 129 LEU HA H 4.559 0.000 1 690 130 129 LEU HD1 H 0.838 0.005 1 691 130 129 LEU HD2 H 0.907 0.002 1 692 130 129 LEU CA C 52.696 0.021 1 693 130 129 LEU CB C 38.566 0.016 1 694 130 129 LEU CD1 C 22.015 0.039 2 695 130 129 LEU CD2 C 26.331 0.051 2 696 130 129 LEU N N 122.436 0.035 1 697 131 130 PRO C C 178.055 0.039 1 698 131 130 PRO CA C 64.580 0.000 1 699 131 130 PRO CB C 31.358 0.000 1 700 132 131 GLU H H 8.440 0.003 1 701 132 131 GLU HA H 4.471 0.000 1 702 132 131 GLU HG2 H 2.056 0.008 2 703 132 131 GLU HG3 H 2.167 0.013 2 704 132 131 GLU C C 176.177 0.027 1 705 132 131 GLU CA C 54.966 0.000 1 706 132 131 GLU CB C 27.655 0.000 1 707 132 131 GLU N N 115.104 0.017 1 708 133 132 ALA H H 7.308 0.005 1 709 133 132 ALA HA H 3.815 0.000 1 710 133 132 ALA HB H 1.201 0.010 1 711 133 132 ALA C C 178.578 0.020 1 712 133 132 ALA CA C 53.006 0.006 1 713 133 132 ALA CB C 17.970 0.012 1 714 133 132 ALA N N 122.200 0.033 1 715 134 133 MET H H 8.266 0.009 1 716 134 133 MET HE H 1.761 0.009 1 717 134 133 MET C C 175.105 0.016 1 718 134 133 MET CA C 56.295 0.000 1 719 134 133 MET CB C 35.368 0.000 1 720 134 133 MET CE C 16.924 0.016 1 721 134 133 MET N N 122.093 0.021 1 722 135 134 SER H H 8.771 0.007 1 723 135 134 SER HA H 4.528 0.000 1 724 135 134 SER C C 175.170 0.016 1 725 135 134 SER CA C 56.842 0.000 1 726 135 134 SER CB C 65.038 0.000 1 727 135 134 SER N N 116.459 0.040 1 728 136 135 ALA H H 9.286 0.005 1 729 136 135 ALA HB H 1.251 0.007 1 730 136 135 ALA C C 180.691 0.040 1 731 136 135 ALA CA C 55.200 0.000 1 732 136 135 ALA CB C 16.843 0.024 1 733 136 135 ALA N N 122.105 0.019 1 734 137 136 ALA H H 8.597 0.005 1 735 137 136 ALA HB H 1.412 0.006 1 736 137 136 ALA C C 180.149 0.028 1 737 137 136 ALA CA C 55.317 0.000 1 738 137 136 ALA CB C 17.643 0.033 1 739 137 136 ALA N N 122.567 0.010 1 740 138 137 GLU H H 8.021 0.011 1 741 138 137 GLU HA H 4.139 0.000 1 742 138 137 GLU C C 179.193 0.052 1 743 138 137 GLU CA C 58.930 0.018 1 744 138 137 GLU CB C 28.962 0.000 1 745 138 137 GLU N N 122.302 0.021 1 746 139 138 ILE H H 8.577 0.011 1 747 139 138 ILE HD1 H 0.731 0.004 1 748 139 138 ILE HG2 H 0.751 0.000 1 749 139 138 ILE C C 177.044 0.036 1 750 139 138 ILE CA C 64.143 0.000 1 751 139 138 ILE CB C 36.020 0.000 1 752 139 138 ILE CD1 C 13.246 0.015 1 753 139 138 ILE CG1 C 28.429 0.000 1 754 139 138 ILE CG2 C 18.029 0.000 1 755 139 138 ILE N N 120.151 0.029 1 756 140 139 THR H H 8.262 0.011 1 757 140 139 THR C C 176.349 0.086 1 758 140 139 THR CA C 67.170 0.029 1 759 140 139 THR CB C 68.185 0.000 1 760 140 139 THR N N 116.702 0.013 1 761 141 140 GLU H H 7.281 0.010 1 762 141 140 GLU HA H 4.087 0.000 1 763 141 140 GLU C C 179.576 0.013 1 764 141 140 GLU CA C 58.796 0.000 1 765 141 140 GLU CB C 28.854 0.000 1 766 141 140 GLU N N 120.659 0.022 1 767 142 141 LYS H H 8.638 0.005 1 768 142 141 LYS C C 178.987 0.016 1 769 142 141 LYS CA C 58.561 0.000 1 770 142 141 LYS CB C 32.410 0.000 1 771 142 141 LYS N N 119.210 0.020 1 772 143 142 LEU H H 8.346 0.006 1 773 143 142 LEU HA H 4.118 0.000 1 774 143 142 LEU HD1 H 0.646 0.009 1 775 143 142 LEU HD2 H 0.673 0.003 1 776 143 142 LEU C C 176.421 0.017 1 777 143 142 LEU CA C 54.454 0.003 1 778 143 142 LEU CB C 41.385 0.026 1 779 143 142 LEU CD1 C 21.490 0.037 2 780 143 142 LEU CD2 C 26.812 0.006 2 781 143 142 LEU CG C 26.608 0.000 1 782 143 142 LEU N N 114.159 0.022 1 783 144 143 GLY H H 7.416 0.001 1 784 144 143 GLY HA2 H 3.867 0.000 2 785 144 143 GLY HA3 H 3.867 0.000 2 786 144 143 GLY C C 177.067 0.059 1 787 144 143 GLY CA C 46.307 0.000 1 788 144 143 GLY N N 106.376 0.027 1 789 145 144 LEU H H 7.365 0.004 1 790 145 144 LEU HD1 H 0.151 0.007 1 791 145 144 LEU HD2 H 0.590 0.002 1 792 145 144 LEU C C 176.716 0.094 1 793 145 144 LEU CA C 56.387 0.010 1 794 145 144 LEU CB C 37.706 0.042 1 795 145 144 LEU CD1 C 22.744 0.017 2 796 145 144 LEU CD2 C 26.497 0.034 2 797 145 144 LEU N N 116.715 0.040 1 798 146 145 HIS H H 7.942 0.006 1 799 146 145 HIS HA H 4.456 0.000 1 800 146 145 HIS C C 176.842 0.040 1 801 146 145 HIS CA C 58.366 0.000 1 802 146 145 HIS CB C 29.144 0.000 1 803 146 145 HIS N N 111.170 0.007 1 804 147 146 SER H H 7.361 0.002 1 805 147 146 SER HA H 4.325 0.000 1 806 147 146 SER HB2 H 3.804 0.003 2 807 147 146 SER HB3 H 3.804 0.003 2 808 147 146 SER C C 174.000 0.031 1 809 147 146 SER CA C 58.679 0.000 1 810 147 146 SER CB C 63.143 0.000 1 811 147 146 SER N N 113.044 0.033 1 812 148 147 ILE H H 7.467 0.012 1 813 148 147 ILE HA H 3.731 0.000 1 814 148 147 ILE HD1 H 0.047 0.005 1 815 148 147 ILE HG2 H 0.684 0.006 1 816 148 147 ILE C C 175.953 0.018 1 817 148 147 ILE CA C 62.267 0.000 1 818 148 147 ILE CB C 35.315 0.000 1 819 148 147 ILE CD1 C 12.817 0.028 1 820 148 147 ILE CG1 C 26.269 0.000 1 821 148 147 ILE CG2 C 17.680 0.090 1 822 148 147 ILE N N 123.763 0.004 1 823 149 148 ARG H H 8.553 0.000 1 824 149 148 ARG CA C 54.849 0.000 1 825 149 148 ARG N N 126.591 0.023 1 826 150 149 ASN C C 173.718 0.021 1 827 150 149 ASN CA C 53.754 0.000 1 828 150 149 ASN CB C 37.463 0.000 1 829 151 150 ARG H H 7.491 0.001 1 830 151 150 ARG HA H 4.965 0.000 1 831 151 150 ARG CA C 53.811 0.000 1 832 151 150 ARG N N 116.154 0.007 1 833 152 151 PRO C C 176.044 0.010 1 834 152 151 PRO CA C 62.605 0.021 1 835 152 151 PRO CB C 31.631 0.000 1 836 153 152 TRP H H 8.104 0.002 1 837 153 152 TRP HB2 H 3.059 0.001 2 838 153 152 TRP HB3 H 3.335 0.009 2 839 153 152 TRP HE1 H 10.007 0.009 1 840 153 152 TRP C C 174.109 0.007 1 841 153 152 TRP CA C 54.774 0.004 1 842 153 152 TRP CB C 32.667 0.000 1 843 153 152 TRP N N 119.616 0.029 1 844 153 152 TRP NE1 N 129.820 0.062 1 845 154 153 PHE H H 8.326 0.006 1 846 154 153 PHE C C 172.520 0.031 1 847 154 153 PHE CA C 56.568 0.000 1 848 154 153 PHE CB C 40.482 0.000 1 849 154 153 PHE N N 121.965 0.030 1 850 155 154 ILE H H 7.040 0.031 1 851 155 154 ILE HD1 H 0.751 0.004 1 852 155 154 ILE C C 170.311 0.037 1 853 155 154 ILE CA C 57.317 0.000 1 854 155 154 ILE CB C 40.279 0.000 1 855 155 154 ILE CD1 C 14.898 0.041 1 856 155 154 ILE CG1 C 28.089 0.000 1 857 155 154 ILE N N 122.870 0.045 1 858 156 155 GLN H H 8.896 0.004 1 859 156 155 GLN HA H 4.449 0.000 1 860 156 155 GLN HE21 H 6.824 0.000 1 861 156 155 GLN HE22 H 7.668 0.009 2 862 156 155 GLN C C 174.886 0.010 1 863 156 155 GLN CA C 51.995 0.000 1 864 156 155 GLN CB C 32.307 0.000 1 865 156 155 GLN N N 126.258 0.000 1 866 156 155 GLN NE2 N 112.757 0.010 1 867 157 156 ALA H H 8.914 0.007 1 868 157 156 ALA HB H 1.334 0.006 1 869 157 156 ALA C C 177.711 0.009 1 870 157 156 ALA CA C 51.839 0.000 1 871 157 156 ALA CB C 18.535 0.028 1 872 157 156 ALA N N 132.270 0.034 1 873 158 157 THR H H 8.733 0.013 1 874 158 157 THR HA H 5.114 0.000 1 875 158 157 THR C C 173.860 0.010 1 876 158 157 THR CA C 60.392 0.006 1 877 158 157 THR CB C 72.882 0.000 1 878 158 157 THR N N 116.033 0.013 1 879 159 158 CYS H H 8.437 0.004 1 880 159 158 CYS HA H 5.115 0.000 1 881 159 158 CYS C C 174.661 0.012 1 882 159 158 CYS CA C 57.233 0.000 1 883 159 158 CYS CB C 28.063 0.000 1 884 159 158 CYS N N 120.455 0.051 1 885 160 159 ALA H H 9.517 0.006 1 886 160 159 ALA HB H 1.642 0.008 1 887 160 159 ALA C C 177.049 0.024 1 888 160 159 ALA CA C 55.200 0.000 1 889 160 159 ALA CB C 19.214 0.081 1 890 160 159 ALA N N 132.127 0.035 1 891 161 160 THR H H 7.099 0.008 1 892 161 160 THR C C 176.885 0.017 1 893 161 160 THR CA C 63.330 0.000 1 894 161 160 THR CB C 66.909 0.000 1 895 161 160 THR N N 103.240 0.018 1 896 162 161 SER H H 7.678 0.004 1 897 162 161 SER HA H 4.624 0.000 1 898 162 161 SER C C 176.492 0.018 1 899 162 161 SER CA C 57.545 0.000 1 900 162 161 SER CB C 64.131 0.000 1 901 162 161 SER N N 115.460 0.030 1 902 163 162 GLY H H 8.423 0.011 1 903 163 162 GLY HA2 H 4.440 0.000 2 904 163 162 GLY HA3 H 4.440 0.000 2 905 163 162 GLY C C 173.650 0.155 1 906 163 162 GLY CA C 44.938 0.000 1 907 163 162 GLY N N 112.752 0.019 1 908 164 163 GLU H H 8.080 0.002 1 909 164 163 GLU C C 176.778 0.024 1 910 164 163 GLU CA C 58.014 0.000 1 911 164 163 GLU CB C 29.520 0.000 1 912 164 163 GLU N N 125.408 0.021 1 913 165 164 GLY H H 8.882 0.009 1 914 165 164 GLY C C 174.118 0.032 1 915 165 164 GLY CA C 46.264 0.000 1 916 165 164 GLY N N 114.393 0.010 1 917 166 165 LEU H H 7.275 0.011 1 918 166 165 LEU HD1 H 0.277 0.005 1 919 166 165 LEU HD2 H 0.756 0.018 1 920 166 165 LEU C C 178.859 0.033 1 921 166 165 LEU CA C 57.727 0.018 1 922 166 165 LEU CB C 40.604 0.014 1 923 166 165 LEU CD1 C 23.481 0.033 2 924 166 165 LEU CD2 C 25.943 0.134 2 925 166 165 LEU N N 117.599 0.014 1 926 167 166 TYR H H 8.964 0.012 1 927 167 166 TYR C C 176.691 0.059 1 928 167 166 TYR CA C 62.118 0.000 1 929 167 166 TYR CB C 37.159 0.000 1 930 167 166 TYR N N 118.355 0.035 1 931 168 167 GLU H H 9.690 0.008 1 932 168 167 GLU C C 180.863 0.037 1 933 168 167 GLU CA C 60.867 0.000 1 934 168 167 GLU N N 119.673 0.029 1 935 169 168 GLY H H 8.180 0.006 1 936 169 168 GLY C C 174.380 0.028 1 937 169 168 GLY CA C 47.535 0.109 1 938 169 168 GLY N N 105.319 0.005 1 939 170 169 LEU H H 8.349 0.010 1 940 170 169 LEU HD1 H 0.609 0.005 1 941 170 169 LEU HD2 H 0.861 0.003 1 942 170 169 LEU C C 178.580 0.018 1 943 170 169 LEU CA C 57.412 0.000 1 944 170 169 LEU CB C 40.279 0.000 1 945 170 169 LEU CD1 C 23.117 0.000 2 946 170 169 LEU CD2 C 26.414 0.107 2 947 170 169 LEU N N 121.445 0.016 1 948 171 170 GLU H H 9.146 0.005 1 949 171 170 GLU C C 178.082 0.093 1 950 171 170 GLU CA C 59.265 0.078 1 951 171 170 GLU CB C 28.604 0.000 1 952 171 170 GLU N N 122.839 0.017 1 953 172 171 TRP H H 7.338 0.003 1 954 172 171 TRP HB2 H 2.574 0.004 2 955 172 171 TRP HB3 H 3.228 0.015 2 956 172 171 TRP C C 179.339 0.024 1 957 172 171 TRP CA C 62.170 0.026 1 958 172 171 TRP N N 119.831 0.043 1 959 173 172 LEU H H 8.102 0.014 1 960 173 172 LEU HD1 H 0.820 0.010 1 961 173 172 LEU C C 177.728 0.084 1 962 173 172 LEU CA C 57.454 0.000 1 963 173 172 LEU CB C 41.452 0.000 1 964 173 172 LEU CD1 C 23.938 0.061 2 965 173 172 LEU CD2 C 26.166 0.000 2 966 173 172 LEU N N 120.826 0.035 1 967 174 173 SER H H 8.657 0.023 1 968 174 173 SER C C 176.529 0.055 1 969 174 173 SER CA C 60.985 0.000 1 970 174 173 SER CB C 62.256 0.000 1 971 174 173 SER N N 113.159 0.006 1 972 175 174 ASN H H 7.793 0.015 1 973 175 174 ASN C C 177.289 0.048 1 974 175 174 ASN CA C 55.161 0.000 1 975 175 174 ASN CB C 37.835 0.000 1 976 175 174 ASN N N 117.671 0.000 1 977 176 175 SER H H 7.698 0.003 1 978 176 175 SER HA H 3.845 0.000 1 979 176 175 SER C C 176.120 0.004 1 980 176 175 SER CA C 60.437 0.000 1 981 176 175 SER CB C 62.166 0.000 1 982 176 175 SER N N 116.478 0.014 1 983 177 176 LEU H H 7.672 0.005 1 984 177 176 LEU HD1 H 0.706 0.006 1 985 177 176 LEU HD2 H 0.653 0.007 1 986 177 176 LEU C C 178.637 0.018 1 987 177 176 LEU CA C 55.648 0.001 1 988 177 176 LEU CB C 40.632 0.014 1 989 177 176 LEU CD1 C 23.247 0.033 2 990 177 176 LEU CD2 C 25.321 0.059 2 991 177 176 LEU CG C 26.315 0.000 1 992 177 176 LEU N N 120.120 0.007 1 993 178 177 LYS H H 7.871 0.010 1 994 178 177 LYS HA H 4.034 0.000 1 995 178 177 LYS C C 177.174 0.030 1 996 178 177 LYS CA C 57.545 0.000 1 997 178 177 LYS CB C 31.633 0.000 1 998 178 177 LYS N N 119.935 0.000 1 999 179 178 ASN H H 7.998 0.002 1 1000 179 178 ASN C C 175.861 0.053 1 1001 179 178 ASN CA C 53.285 0.000 1 1002 179 178 ASN CB C 38.462 0.000 1 1003 179 178 ASN N N 117.601 0.010 1 1004 180 179 SER H H 8.065 0.000 1 1005 180 179 SER C C 175.299 0.055 1 1006 180 179 SER CA C 58.601 0.000 1 1007 180 179 SER CB C 63.336 0.000 1 1008 180 179 SER N N 115.925 0.018 1 1009 181 180 THR H H 8.111 0.001 1 1010 181 180 THR C C 174.769 0.000 1 1011 181 180 THR CA C 62.079 0.000 1 1012 181 180 THR CB C 69.238 0.000 1 1013 181 180 THR N N 115.878 0.029 1 1014 182 181 LEU H H 7.941 0.002 1 1015 182 181 LEU C C 177.348 0.000 1 1016 182 181 LEU CA C 55.122 0.000 1 1017 182 181 LEU CB C 41.291 0.000 1 1018 182 181 LEU N N 123.409 0.021 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNHA' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(COCA)CB' '3D 1H-13C NOESY' '3D CCmHm-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MYR _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 MYR H21 H 1.939 0.000 2 2 . 1 MYR H22 H 2.058 0.000 2 3 . 1 MYR H31 H 1.327 0.000 1 4 . 1 MYR H32 H 1.327 0.000 1 5 . 1 MYR H41 H 0.979 0.000 4 6 . 1 MYR H42 H 0.979 0.000 4 7 . 1 MYR H51 H 0.979 0.000 4 8 . 1 MYR H52 H 0.979 0.000 4 9 . 1 MYR H61 H 0.979 0.000 4 10 . 1 MYR H62 H 0.979 0.000 4 11 . 1 MYR H71 H 0.979 0.000 4 12 . 1 MYR H72 H 0.979 0.000 4 13 . 1 MYR H81 H 0.979 0.000 4 14 . 1 MYR H82 H 0.979 0.000 4 15 . 1 MYR H91 H 0.979 0.000 4 16 . 1 MYR H92 H 0.979 0.000 4 17 . 1 MYR H101 H 0.979 0.000 4 18 . 1 MYR H102 H 0.979 0.000 4 19 . 1 MYR H111 H 0.979 0.000 4 20 . 1 MYR H112 H 0.979 0.000 4 21 . 1 MYR H121 H 0.979 0.000 4 22 . 1 MYR H122 H 0.979 0.000 4 23 . 1 MYR H131 H 0.979 0.000 4 24 . 1 MYR H132 H 0.979 0.000 4 25 . 1 MYR H141 H 0.602 0.000 1 26 . 1 MYR H142 H 0.602 0.000 1 27 . 1 MYR H143 H 0.602 0.000 1 stop_ save_