data_50175 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rab1b bound to GDP (AMPylation at Y77) ; _BMRB_accession_number 50175 _BMRB_flat_file_name bmr50175.str _Entry_type original _Submission_date 2020-01-28 _Accession_date 2020-01-28 _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 Kang Hyun-Seo . . 2 Barthelmes Katja . . 3 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50172 'Rab1b bound to GTP' 50173 'Rab1b bound to GDP' 50174 'Rab1b bound to GTP (AMPylation at Y77)' 50176 'Rab1b bound to GTP (Phosphocholination at S76)' 50177 'Rab1b bound to GDP (Phosphocholination at S76)' stop_ _Original_release_date 2020-01-28 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Control of Small GTPases by AMPylation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32123090 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barthelmes Katja . . 2 Ramcke Evelyn . . 3 Kang Hyun-Seo . . 4 Sattler Michael . . 5 Itzen Aymelt . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 117 _Journal_issue 11 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5772 _Page_last 5781 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name AMP(Y77)-Rab1b:GDP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rab1b $entity_1_Rab1b GDP $entity_GDP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Rab1 bound to GDP (AMPylation at Y77)' save_ ######################## # Monomeric polymers # ######################## save_entity_1_Rab1b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1_Rab1b _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; MPEYDYLFKLLLIGDSGVGK SCLLLRFADDTYTESYISTI GVDFKIRTIELDGKTIKLQI WDTAGAERFRTITSSYYRGA HGIIVVYDVTDQESYANVKQ WLQEIDRYASENVNKLLVGN KSDLTTKKVVDNTTAKEFAD SLGIPFLETSAKNATNVEQA FMTMAAEIKKRMG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 PRO 3 4 GLU 4 5 TYR 5 6 ASP 6 7 TYR 7 8 LEU 8 9 PHE 9 10 LYS 10 11 LEU 11 12 LEU 12 13 LEU 13 14 ILE 14 15 GLY 15 16 ASP 16 17 SER 17 18 GLY 18 19 VAL 19 20 GLY 20 21 LYS 21 22 SER 22 23 CYS 23 24 LEU 24 25 LEU 25 26 LEU 26 27 ARG 27 28 PHE 28 29 ALA 29 30 ASP 30 31 ASP 31 32 THR 32 33 TYR 33 34 THR 34 35 GLU 35 36 SER 36 37 TYR 37 38 ILE 38 39 SER 39 40 THR 40 41 ILE 41 42 GLY 42 43 VAL 43 44 ASP 44 45 PHE 45 46 LYS 46 47 ILE 47 48 ARG 48 49 THR 49 50 ILE 50 51 GLU 51 52 LEU 52 53 ASP 53 54 GLY 54 55 LYS 55 56 THR 56 57 ILE 57 58 LYS 58 59 LEU 59 60 GLN 60 61 ILE 61 62 TRP 62 63 ASP 63 64 THR 64 65 ALA 65 66 GLY 66 67 ALA 67 68 GLU 68 69 ARG 69 70 PHE 70 71 ARG 71 72 THR 72 73 ILE 73 74 THR 74 75 SER 75 76 SER 76 77 TYR 77 78 TYR 78 79 ARG 79 80 GLY 80 81 ALA 81 82 HIS 82 83 GLY 83 84 ILE 84 85 ILE 85 86 VAL 86 87 VAL 87 88 TYR 88 89 ASP 89 90 VAL 90 91 THR 91 92 ASP 92 93 GLN 93 94 GLU 94 95 SER 95 96 TYR 96 97 ALA 97 98 ASN 98 99 VAL 99 100 LYS 100 101 GLN 101 102 TRP 102 103 LEU 103 104 GLN 104 105 GLU 105 106 ILE 106 107 ASP 107 108 ARG 108 109 TYR 109 110 ALA 110 111 SER 111 112 GLU 112 113 ASN 113 114 VAL 114 115 ASN 115 116 LYS 116 117 LEU 117 118 LEU 118 119 VAL 119 120 GLY 120 121 ASN 121 122 LYS 122 123 SER 123 124 ASP 124 125 LEU 125 126 THR 126 127 THR 127 128 LYS 128 129 LYS 129 130 VAL 130 131 VAL 131 132 ASP 132 133 ASN 133 134 THR 134 135 THR 135 136 ALA 136 137 LYS 137 138 GLU 138 139 PHE 139 140 ALA 140 141 ASP 141 142 SER 142 143 LEU 143 144 GLY 144 145 ILE 145 146 PRO 146 147 PHE 147 148 LEU 148 149 GLU 149 150 THR 150 151 SER 151 152 ALA 152 153 LYS 153 154 ASN 154 155 ALA 155 156 THR 156 157 ASN 157 158 VAL 158 159 GLU 159 160 GLN 160 161 ALA 161 162 PHE 162 163 MET 163 164 THR 164 165 MET 165 166 ALA 166 167 ALA 167 168 GLU 168 169 ILE 169 170 LYS 170 171 LYS 171 172 ARG 172 173 MET 173 174 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common "entity_GDP (GUANOSINE-5'-DIPHOSPHATE)" _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1_Rab1b Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1_Rab1b 'recombinant technology' . Escherichia coli . plasmid pMAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1_Rab1b 0.3 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' DTE 2 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MgCl2 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 'ionic strength' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chemical_shifts_1_Rab1b-GTP _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1_DSS _Mol_system_component_name Rab1b _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 3 GLU H H 8.504 0.000 1 2 4 3 GLU HA H 4.306 0.000 1 3 4 3 GLU N N 122.224 0.000 1 4 5 4 TYR H H 7.053 0.000 1 5 5 4 TYR HA H 4.109 0.000 1 6 5 4 TYR HE1 H 6.697 0.000 1 7 5 4 TYR HE2 H 6.697 0.000 1 8 5 4 TYR N N 115.070 0.000 1 9 6 5 ASP H H 9.044 0.000 1 10 6 5 ASP HA H 4.538 0.000 1 11 6 5 ASP HB2 H 2.686 0.000 2 12 6 5 ASP HB3 H 2.940 0.000 2 13 6 5 ASP N N 120.676 0.000 1 14 7 6 TYR H H 7.745 0.000 1 15 7 6 TYR HA H 4.566 0.000 1 16 7 6 TYR HD1 H 7.012 0.000 1 17 7 6 TYR HD2 H 7.012 0.000 1 18 7 6 TYR HE1 H 6.713 0.000 1 19 7 6 TYR HE2 H 6.713 0.000 1 20 7 6 TYR N N 115.931 0.000 1 21 8 7 LEU H H 8.410 0.000 1 22 8 7 LEU N N 126.294 0.000 1 23 9 8 PHE H H 8.731 0.000 1 24 9 8 PHE N N 125.045 0.000 1 25 10 9 LYS H H 11.493 0.000 1 26 10 9 LYS N N 127.790 0.000 1 27 11 10 LEU H H 9.720 0.000 1 28 11 10 LEU N N 126.945 0.000 1 29 12 11 LEU H H 8.111 0.000 1 30 12 11 LEU N N 122.315 0.000 1 31 13 12 LEU H H 8.262 0.000 1 32 13 12 LEU N N 123.844 0.000 1 33 14 13 ILE H H 8.809 0.000 1 34 14 13 ILE N N 117.486 0.000 1 35 16 15 ASP H H 8.702 0.000 1 36 16 15 ASP N N 121.242 0.000 1 37 17 16 SER H H 8.869 0.000 1 38 17 16 SER N N 116.321 0.000 1 39 18 17 GLY N N 112.610 0.000 1 40 19 18 VAL H H 7.457 0.000 1 41 19 18 VAL N N 113.633 0.000 1 42 20 19 GLY H H 8.451 0.000 1 43 20 19 GLY N N 108.516 0.000 1 44 21 20 LYS H H 9.037 0.000 1 45 21 20 LYS N N 123.986 0.000 1 46 22 21 SER H H 9.078 0.000 1 47 22 21 SER N N 117.728 0.000 1 48 23 22 CYS H H 9.323 0.000 1 49 23 22 CYS N N 122.574 0.000 1 50 24 23 LEU H H 9.069 0.000 1 51 24 23 LEU N N 126.457 0.000 1 52 25 24 LEU H H 7.966 0.000 1 53 25 24 LEU N N 120.020 0.000 1 54 26 25 LEU H H 8.893 0.000 1 55 26 25 LEU N N 122.106 0.000 1 56 27 26 ARG H H 8.460 0.000 1 57 27 26 ARG N N 120.553 0.000 1 58 28 27 PHE H H 8.240 0.000 1 59 28 27 PHE N N 120.380 0.000 1 60 29 28 ALA H H 9.264 0.000 1 61 29 28 ALA N N 119.455 0.000 1 62 30 29 ASP H H 7.622 0.000 1 63 30 29 ASP N N 115.894 0.000 1 64 31 30 ASP H H 7.744 0.000 1 65 31 30 ASP N N 121.834 0.000 1 66 32 31 THR H H 7.194 0.000 1 67 32 31 THR N N 110.596 0.000 1 68 33 32 TYR H H 8.086 0.000 1 69 33 32 TYR N N 119.400 0.000 1 70 35 34 GLU H H 8.390 0.000 1 71 35 34 GLU N N 125.227 0.000 1 72 36 35 SER H H 8.092 0.000 1 73 36 35 SER N N 119.449 0.000 1 74 37 36 TYR H H 8.793 0.000 1 75 37 36 TYR N N 125.234 0.000 1 76 38 37 ILE H H 8.851 0.000 1 77 38 37 ILE N N 134.335 0.000 1 78 46 45 LYS H H 8.416 0.000 1 79 46 45 LYS N N 122.951 0.000 1 80 47 46 ILE H H 8.079 0.000 1 81 47 46 ILE N N 118.645 0.000 1 82 48 47 ARG H H 8.492 0.000 1 83 48 47 ARG N N 126.091 0.000 1 84 49 48 THR H H 8.677 0.000 1 85 49 48 THR N N 123.292 0.000 1 86 50 49 ILE H H 9.181 0.000 1 87 50 49 ILE N N 121.728 0.000 1 88 51 50 GLU H H 8.305 0.000 1 89 51 50 GLU N N 122.478 0.000 1 90 52 51 LEU H H 8.799 0.000 1 91 52 51 LEU N N 125.961 0.000 1 92 53 52 ASP H H 9.421 0.000 1 93 53 52 ASP N N 126.447 0.000 1 94 54 53 GLY H H 8.887 0.000 1 95 54 53 GLY N N 105.495 0.000 1 96 55 54 LYS H H 8.054 0.000 1 97 55 54 LYS N N 121.166 0.000 1 98 57 56 ILE H H 9.434 0.000 1 99 57 56 ILE N N 130.940 0.000 1 100 58 57 LYS H H 8.795 0.000 1 101 58 57 LYS N N 130.529 0.000 1 102 59 58 LEU H H 8.749 0.000 1 103 59 58 LEU N N 127.127 0.000 1 104 60 59 GLN H H 8.859 0.000 1 105 60 59 GLN N N 125.682 0.000 1 106 61 60 ILE H H 8.602 0.000 1 107 61 60 ILE N N 126.694 0.000 1 108 62 61 TRP H H 9.298 0.000 1 109 62 61 TRP HE1 H 9.710 0.000 1 110 62 61 TRP N N 128.001 0.000 1 111 62 61 TRP NE1 N 129.389 0.000 1 112 63 62 ASP H H 8.942 0.000 1 113 63 62 ASP N N 125.918 0.000 1 114 80 79 GLY H H 7.559 0.000 1 115 80 79 GLY N N 108.669 0.000 1 116 81 80 ALA H H 7.063 0.000 1 117 81 80 ALA N N 121.633 0.000 1 118 82 81 HIS H H 9.730 0.000 1 119 82 81 HIS N N 122.697 0.000 1 120 83 82 GLY H H 7.797 0.000 1 121 83 82 GLY N N 105.010 0.000 1 122 84 83 ILE H H 8.863 0.000 1 123 84 83 ILE N N 124.508 0.000 1 124 85 84 ILE H H 9.023 0.000 1 125 85 84 ILE N N 129.279 0.000 1 126 86 85 VAL H H 8.920 0.000 1 127 86 85 VAL N N 129.662 0.000 1 128 87 86 VAL H H 8.770 0.000 1 129 87 86 VAL N N 128.563 0.000 1 130 88 87 TYR H H 9.175 0.000 1 131 88 87 TYR N N 123.835 0.000 1 132 89 88 ASP H H 8.885 0.000 1 133 89 88 ASP N N 122.964 0.000 1 134 90 89 VAL H H 8.793 0.000 1 135 90 89 VAL N N 119.765 0.000 1 136 91 90 THR H H 9.507 0.000 1 137 91 90 THR N N 114.447 0.000 1 138 92 91 ASP H H 8.299 0.000 1 139 92 91 ASP N N 125.371 0.000 1 140 93 92 GLN H H 9.188 0.000 1 141 93 92 GLN N N 127.948 0.000 1 142 94 93 GLU H H 8.297 0.000 1 143 94 93 GLU N N 121.562 0.000 1 144 95 94 SER H H 7.951 0.000 1 145 95 94 SER N N 117.579 0.000 1 146 96 95 TYR H H 7.185 0.000 1 147 96 95 TYR N N 124.037 0.000 1 148 97 96 ALA H H 8.698 0.000 1 149 97 96 ALA N N 128.047 0.000 1 150 98 97 ASN H H 8.496 0.000 1 151 98 97 ASN N N 115.305 0.000 1 152 99 98 VAL H H 8.032 0.000 1 153 99 98 VAL N N 125.113 0.000 1 154 100 99 LYS H H 7.396 0.000 1 155 100 99 LYS N N 117.199 0.000 1 156 101 100 GLN H H 7.344 0.000 1 157 101 100 GLN N N 120.675 0.000 1 158 102 101 TRP H H 8.022 0.000 1 159 102 101 TRP HE1 H 11.239 0.000 1 160 102 101 TRP N N 123.313 0.000 1 161 102 101 TRP NE1 N 132.944 0.000 1 162 103 102 LEU H H 8.775 0.000 1 163 103 102 LEU N N 118.771 0.000 1 164 104 103 GLN H H 7.520 0.000 1 165 104 103 GLN N N 120.623 0.000 1 166 105 104 GLU H H 7.994 0.000 1 167 105 104 GLU N N 122.531 0.000 1 168 106 105 ILE H H 8.088 0.000 1 169 106 105 ILE N N 120.102 0.000 1 170 107 106 ASP H H 7.769 0.000 1 171 107 106 ASP N N 119.843 0.000 1 172 108 107 ARG H H 7.588 0.000 1 173 108 107 ARG N N 118.582 0.000 1 174 109 108 TYR H H 7.740 0.000 1 175 109 108 TYR N N 115.325 0.000 1 176 110 109 ALA H H 8.827 0.000 1 177 110 109 ALA N N 122.046 0.000 1 178 111 110 SER H H 8.843 0.000 1 179 111 110 SER N N 116.260 0.000 1 180 112 111 GLU H H 9.064 0.000 1 181 112 111 GLU N N 124.774 0.000 1 182 113 112 ASN H H 8.347 0.000 1 183 113 112 ASN N N 116.644 0.000 1 184 114 113 VAL H H 7.049 0.000 1 185 114 113 VAL N N 120.501 0.000 1 186 115 114 ASN H H 7.834 0.000 1 187 115 114 ASN N N 125.641 0.000 1 188 116 115 LYS H H 8.395 0.000 1 189 116 115 LYS N N 121.311 0.000 1 190 117 116 LEU H H 7.737 0.000 1 191 117 116 LEU N N 121.776 0.000 1 192 118 117 LEU H H 8.603 0.000 1 193 118 117 LEU N N 129.271 0.000 1 194 119 118 VAL H H 9.274 0.000 1 195 119 118 VAL N N 127.086 0.000 1 196 120 119 GLY H H 8.192 0.000 1 197 120 119 GLY N N 113.690 0.000 1 198 121 120 ASN H H 9.072 0.000 1 199 121 120 ASN N N 124.490 0.000 1 200 122 121 LYS H H 7.237 0.000 1 201 122 121 LYS N N 113.151 0.000 1 202 123 122 SER H H 8.952 0.000 1 203 123 122 SER N N 115.146 0.000 1 204 124 123 ASP H H 8.508 0.000 1 205 124 123 ASP N N 117.265 0.000 1 206 125 124 LEU H H 7.842 0.000 1 207 125 124 LEU N N 125.713 0.000 1 208 126 125 THR H H 7.855 0.000 1 209 126 125 THR N N 113.696 0.000 1 210 128 127 LYS H H 7.295 0.000 1 211 128 127 LYS N N 120.450 0.000 1 212 129 128 LYS H H 7.027 0.000 1 213 129 128 LYS N N 122.534 0.000 1 214 130 129 VAL H H 8.772 0.000 1 215 130 129 VAL N N 121.100 0.000 1 216 131 130 VAL H H 7.563 0.000 1 217 131 130 VAL N N 124.656 0.000 1 218 132 131 ASP H H 8.608 0.000 1 219 132 131 ASP N N 130.672 0.000 1 220 134 133 THR H H 8.409 0.000 1 221 134 133 THR N N 116.870 0.000 1 222 135 134 THR H H 7.387 0.000 1 223 135 134 THR N N 121.390 0.000 1 224 136 135 ALA H H 7.211 0.000 1 225 136 135 ALA N N 126.376 0.000 1 226 137 136 LYS H H 8.031 0.000 1 227 137 136 LYS N N 119.214 0.000 1 228 138 137 GLU H H 7.865 0.000 1 229 138 137 GLU N N 119.730 0.000 1 230 139 138 PHE H H 7.817 0.000 1 231 139 138 PHE N N 122.896 0.000 1 232 140 139 ALA H H 8.902 0.000 1 233 140 139 ALA N N 126.647 0.000 1 234 141 140 ASP H H 9.360 0.000 1 235 141 140 ASP N N 119.836 0.000 1 236 142 141 SER H H 8.020 0.000 1 237 142 141 SER N N 119.383 0.000 1 238 143 142 LEU H H 7.182 0.000 1 239 143 142 LEU N N 122.799 0.000 1 240 144 143 GLY H H 8.007 0.000 1 241 144 143 GLY N N 111.069 0.000 1 242 145 144 ILE H H 7.845 0.000 1 243 145 144 ILE N N 117.882 0.000 1 244 147 146 PHE H H 7.894 0.000 1 245 147 146 PHE N N 121.236 0.000 1 246 148 147 LEU H H 8.013 0.000 1 247 148 147 LEU N N 129.475 0.000 1 248 149 148 GLU H H 8.004 0.000 1 249 149 148 GLU N N 118.570 0.000 1 250 150 149 THR H H 9.286 0.000 1 251 150 149 THR N N 114.856 0.000 1 252 151 150 SER H H 8.201 0.000 1 253 151 150 SER N N 112.597 0.000 1 254 152 151 ALA H H 9.094 0.000 1 255 152 151 ALA N N 134.586 0.000 1 256 153 152 LYS H H 7.008 0.000 1 257 153 152 LYS N N 118.980 0.000 1 258 154 153 ASN H H 7.920 0.000 1 259 154 153 ASN N N 115.354 0.000 1 260 155 154 ALA H H 7.746 0.000 1 261 155 154 ALA N N 119.979 0.000 1 262 156 155 THR H H 8.149 0.000 1 263 156 155 THR N N 118.677 0.000 1 264 157 156 ASN H H 9.356 0.000 1 265 157 156 ASN N N 122.099 0.000 1 266 158 157 VAL H H 7.623 0.000 1 267 158 157 VAL N N 123.022 0.000 1 268 159 158 GLU H H 8.710 0.000 1 269 159 158 GLU N N 120.692 0.000 1 270 160 159 GLN H H 8.481 0.000 1 271 160 159 GLN N N 117.901 0.000 1 272 161 160 ALA H H 8.163 0.000 1 273 161 160 ALA N N 125.778 0.000 1 274 162 161 PHE H H 6.941 0.000 1 275 162 161 PHE N N 115.184 0.000 1 276 163 162 MET H H 8.822 0.000 1 277 163 162 MET N N 118.864 0.000 1 278 164 163 THR H H 8.626 0.000 1 279 164 163 THR N N 119.512 0.000 1 280 165 164 MET H H 7.470 0.000 1 281 165 164 MET N N 121.019 0.000 1 282 166 165 ALA H H 8.401 0.000 1 283 166 165 ALA N N 120.981 0.000 1 284 167 166 ALA H H 8.428 0.000 1 285 167 166 ALA N N 120.766 0.000 1 286 168 167 GLU H H 8.174 0.000 1 287 168 167 GLU N N 120.493 0.000 1 288 169 168 ILE H H 7.925 0.000 1 289 169 168 ILE N N 122.228 0.000 1 290 170 169 LYS H H 8.247 0.000 1 291 170 169 LYS N N 120.523 0.000 1 292 171 170 LYS H H 7.715 0.000 1 293 171 170 LYS N N 119.126 0.000 1 294 172 171 ARG H H 7.479 0.000 1 295 172 171 ARG N N 118.522 0.000 1 296 173 172 MET H H 8.077 0.000 1 297 173 172 MET N N 119.371 0.000 1 298 174 173 GLY H H 7.912 0.000 1 299 174 173 GLY N N 115.258 0.000 1 stop_ save_