data_50172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rab1b bound to GTP ; _BMRB_accession_number 50172 _BMRB_flat_file_name bmr50172.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" 156 "13C chemical shifts" 378 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50173 'Rab1b bound to GDP' 50174 'Rab1b bound to GTP (AMPylation at Y77)' 50175 'Rab1b bound to GDP (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 Rab1b:GTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rab1b $entity_1_Rab1b GTP $entity_GTP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Rab1 bound to GTP' 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_GTP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_GTP (GUANOSINE-5'-TRIPHOSPHATE)" _BMRB_code GTP _PDB_code GTP _Molecular_mass 523.180 _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 PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? O3B O3B O . 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 . ? HOB2 HOB2 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 PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING O3B PB ? ? 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' ? ? 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_ save_NMR_spectrometer_2_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_3_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_2_Rab1b-GTP _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' 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 3 2 PRO C C 175.411 0.010 1 2 3 2 PRO CA C 65.626 0.035 1 3 3 2 PRO CB C 34.664 0.000 1 4 4 3 GLU H H 8.505 0.009 1 5 4 3 GLU HA H 4.306 0.000 1 6 4 3 GLU C C 174.029 0.009 1 7 4 3 GLU CA C 59.704 0.018 1 8 4 3 GLU CB C 32.952 0.000 1 9 4 3 GLU N N 122.147 0.041 1 10 5 4 TYR H H 7.065 0.007 1 11 5 4 TYR HA H 4.109 0.000 1 12 5 4 TYR HE1 H 6.697 0.000 1 13 5 4 TYR HE2 H 6.697 0.000 1 14 5 4 TYR C C 172.434 0.011 1 15 5 4 TYR CA C 58.301 0.043 1 16 5 4 TYR CB C 41.441 0.000 1 17 5 4 TYR N N 115.043 0.042 1 18 6 5 ASP H H 9.044 0.007 1 19 6 5 ASP HA H 4.538 0.000 1 20 6 5 ASP HB2 H 2.686 0.000 2 21 6 5 ASP HB3 H 2.940 0.000 2 22 6 5 ASP C C 174.161 0.006 1 23 6 5 ASP CA C 59.504 0.036 1 24 6 5 ASP N N 120.677 0.032 1 25 7 6 TYR H H 7.739 0.005 1 26 7 6 TYR HA H 4.566 0.000 1 27 7 6 TYR HD1 H 7.012 0.000 1 28 7 6 TYR HD2 H 7.012 0.000 1 29 7 6 TYR HE1 H 6.713 0.000 1 30 7 6 TYR HE2 H 6.713 0.000 1 31 7 6 TYR C C 171.271 0.004 1 32 7 6 TYR CA C 59.052 0.018 1 33 7 6 TYR CB C 46.429 0.000 1 34 7 6 TYR N N 115.799 0.094 1 35 8 7 LEU H H 8.412 0.011 1 36 8 7 LEU HA H 4.783 0.000 1 37 8 7 LEU C C 174.560 0.019 1 38 8 7 LEU CB C 46.084 0.000 1 39 8 7 LEU N N 126.135 0.141 1 40 9 8 PHE H H 8.731 0.007 1 41 9 8 PHE HA H 5.132 0.000 1 42 9 8 PHE C C 173.022 0.000 1 43 9 8 PHE CA C 53.819 0.013 1 44 9 8 PHE N N 125.019 0.076 1 45 10 9 LYS H H 11.524 0.016 1 46 10 9 LYS C C 174.870 0.038 1 47 10 9 LYS CA C 58.388 0.015 1 48 10 9 LYS N N 127.883 0.080 1 49 11 10 LEU H H 9.684 0.014 1 50 11 10 LEU C C 174.010 0.002 1 51 11 10 LEU CA C 55.325 0.028 1 52 11 10 LEU N N 126.991 0.082 1 53 12 11 LEU H H 8.134 0.009 1 54 12 11 LEU C C 173.906 0.021 1 55 12 11 LEU N N 122.363 0.028 1 56 13 12 LEU H H 8.272 0.006 1 57 13 12 LEU C C 174.174 0.000 1 58 13 12 LEU N N 123.964 0.043 1 59 14 13 ILE H H 8.809 0.007 1 60 14 13 ILE C C 171.335 0.000 1 61 14 13 ILE CA C 61.802 0.002 1 62 14 13 ILE N N 117.429 0.038 1 63 16 15 ASP C C 175.602 0.007 1 64 16 15 ASP CA C 58.596 0.002 1 65 17 16 SER H H 8.851 0.012 1 66 17 16 SER C C 174.734 0.041 1 67 17 16 SER CA C 63.119 0.024 1 68 17 16 SER N N 116.190 0.059 1 69 18 17 GLY H H 8.203 0.005 1 70 18 17 GLY C C 172.465 0.000 1 71 18 17 GLY CA C 48.387 0.042 1 72 18 17 GLY N N 112.541 0.070 1 73 19 18 VAL H H 7.466 0.007 1 74 19 18 VAL C C 173.233 0.002 1 75 19 18 VAL CA C 66.233 0.017 1 76 19 18 VAL N N 113.510 0.083 1 77 20 19 GLY H H 8.436 0.010 1 78 20 19 GLY C C 172.853 0.032 1 79 20 19 GLY CA C 48.769 0.005 1 80 20 19 GLY N N 108.448 0.113 1 81 21 20 LYS H H 9.059 0.012 1 82 21 20 LYS C C 175.729 0.086 1 83 21 20 LYS CA C 63.758 0.022 1 84 21 20 LYS N N 123.928 0.040 1 85 22 21 SER H H 9.088 0.006 1 86 22 21 SER C C 176.659 0.000 1 87 22 21 SER CA C 64.173 0.036 1 88 22 21 SER N N 117.658 0.047 1 89 23 22 CYS H H 9.327 0.007 1 90 23 22 CYS C C 176.711 0.009 1 91 23 22 CYS CA C 67.480 0.012 1 92 23 22 CYS CB C 29.690 0.000 1 93 23 22 CYS N N 122.445 0.062 1 94 24 23 LEU H H 9.085 0.009 1 95 24 23 LEU C C 176.869 0.000 1 96 24 23 LEU CA C 61.983 0.014 1 97 24 23 LEU N N 126.421 0.058 1 98 25 24 LEU H H 7.974 0.006 1 99 25 24 LEU C C 176.621 0.012 1 100 25 24 LEU CA C 60.479 0.026 1 101 25 24 LEU N N 120.019 0.039 1 102 26 25 LEU H H 8.888 0.008 1 103 26 25 LEU C C 178.841 0.022 1 104 26 25 LEU CA C 60.675 0.031 1 105 26 25 LEU N N 121.970 0.051 1 106 27 26 ARG H H 8.468 0.006 1 107 27 26 ARG C C 176.888 0.000 1 108 27 26 ARG CA C 60.193 0.013 1 109 27 26 ARG N N 120.509 0.042 1 110 28 27 PHE H H 8.247 0.006 1 111 28 27 PHE C C 175.010 0.000 1 112 28 27 PHE CA C 62.594 0.074 1 113 28 27 PHE N N 120.319 0.070 1 114 29 28 ALA H H 9.261 0.009 1 115 29 28 ALA C C 176.527 0.024 1 116 29 28 ALA CA C 57.124 0.056 1 117 29 28 ALA CB C 21.688 0.000 1 118 29 28 ALA N N 119.371 0.063 1 119 30 29 ASP H H 7.625 0.009 1 120 30 29 ASP C C 174.386 0.003 1 121 30 29 ASP CA C 56.577 0.080 1 122 30 29 ASP CB C 45.933 0.000 1 123 30 29 ASP N N 115.757 0.134 1 124 31 30 ASP H H 7.743 0.004 1 125 31 30 ASP C C 173.208 0.017 1 126 31 30 ASP CA C 57.819 0.034 1 127 31 30 ASP N N 121.767 0.066 1 128 32 31 THR H H 7.196 0.005 1 129 32 31 THR C C 170.035 0.000 1 130 32 31 THR CA C 62.570 0.070 1 131 32 31 THR CB C 73.672 0.000 1 132 32 31 THR N N 110.460 0.063 1 133 33 32 TYR H H 8.089 0.009 1 134 33 32 TYR CA C 61.088 0.031 1 135 33 32 TYR CB C 44.619 0.000 1 136 33 32 TYR N N 119.394 0.045 1 137 34 33 THR C C 169.548 0.000 1 138 34 33 THR CA C 61.201 0.002 1 139 35 34 GLU H H 8.393 0.004 1 140 35 34 GLU C C 177.277 0.016 1 141 35 34 GLU CA C 59.416 0.020 1 142 35 34 GLU CB C 32.930 0.000 1 143 35 34 GLU N N 125.168 0.037 1 144 36 35 SER H H 8.101 0.007 1 145 36 35 SER C C 171.174 0.011 1 146 36 35 SER CA C 61.745 0.017 1 147 36 35 SER CB C 65.908 0.000 1 148 36 35 SER N N 119.474 0.067 1 149 37 36 TYR H H 8.787 0.011 1 150 37 36 TYR CA C 57.006 0.000 1 151 37 36 TYR N N 125.262 0.115 1 152 38 37 ILE H H 8.838 0.019 1 153 38 37 ILE CA C 57.081 0.000 1 154 38 37 ILE N N 122.223 12.068 1 155 45 44 PHE C C 173.233 0.000 1 156 45 44 PHE CA C 58.563 0.000 1 157 46 45 LYS H H 8.460 0.006 1 158 46 45 LYS C C 172.378 0.032 1 159 46 45 LYS CA C 57.068 0.023 1 160 46 45 LYS N N 121.793 0.062 1 161 47 46 ILE H H 8.181 0.005 1 162 47 46 ILE C C 174.597 0.010 1 163 47 46 ILE CA C 61.238 0.018 1 164 47 46 ILE N N 119.026 0.032 1 165 48 47 ARG H H 8.509 0.007 1 166 48 47 ARG C C 172.690 0.003 1 167 48 47 ARG CA C 58.251 0.053 1 168 48 47 ARG CB C 37.108 0.000 1 169 48 47 ARG N N 126.102 0.038 1 170 49 48 THR H H 8.693 0.007 1 171 49 48 THR C C 172.890 0.046 1 172 49 48 THR CA C 64.563 0.047 1 173 49 48 THR CB C 72.116 0.005 1 174 49 48 THR N N 123.389 0.086 1 175 50 49 ILE H H 9.192 0.006 1 176 50 49 ILE C C 172.002 0.012 1 177 50 49 ILE CA C 61.959 0.051 1 178 50 49 ILE N N 121.750 0.051 1 179 51 50 GLU H H 8.308 0.008 1 180 51 50 GLU C C 174.187 0.007 1 181 51 50 GLU CA C 57.286 0.036 1 182 51 50 GLU CB C 34.714 0.023 1 183 51 50 GLU N N 122.386 0.069 1 184 52 51 LEU H H 8.793 0.010 1 185 52 51 LEU C C 174.634 0.010 1 186 52 51 LEU CA C 57.019 0.095 1 187 52 51 LEU N N 125.877 0.038 1 188 53 52 ASP H H 9.417 0.007 1 189 53 52 ASP C C 174.641 0.009 1 190 53 52 ASP CA C 57.850 0.026 1 191 53 52 ASP CB C 42.362 0.000 1 192 53 52 ASP N N 126.290 0.060 1 193 54 53 GLY H H 8.887 0.004 1 194 54 53 GLY C C 172.634 0.000 1 195 54 53 GLY CA C 48.029 0.061 1 196 54 53 GLY N N 125.447 8.920 1 197 55 54 LYS H H 8.057 0.006 1 198 55 54 LYS C C 174.109 0.000 1 199 55 54 LYS CA C 55.343 0.030 1 200 55 54 LYS CB C 36.412 0.076 1 201 55 54 LYS N N 121.074 0.070 1 202 56 55 THR H H 9.911 0.009 1 203 56 55 THR C C 173.347 0.015 1 204 56 55 THR CA C 65.641 0.046 1 205 56 55 THR CB C 71.963 0.029 1 206 56 55 THR N N 120.864 0.032 1 207 57 56 ILE H H 9.432 0.011 1 208 57 56 ILE C C 172.526 0.043 1 209 57 56 ILE CA C 62.215 0.023 1 210 57 56 ILE CB C 42.548 0.000 1 211 57 56 ILE N N 130.890 0.056 1 212 58 57 LYS H H 8.807 0.004 1 213 58 57 LYS C C 172.317 0.006 1 214 58 57 LYS CA C 58.549 0.006 1 215 58 57 LYS N N 130.459 0.036 1 216 59 58 LEU H H 8.756 0.007 1 217 59 58 LEU C C 173.468 0.000 1 218 59 58 LEU CA C 55.445 0.026 1 219 59 58 LEU N N 127.074 0.028 1 220 60 59 GLN H H 8.886 0.005 1 221 60 59 GLN C C 172.463 0.002 1 222 60 59 GLN CA C 57.470 0.041 1 223 60 59 GLN CB C 33.336 0.000 1 224 60 59 GLN N N 125.892 0.025 1 225 61 60 ILE H H 8.707 0.008 1 226 61 60 ILE C C 172.475 0.015 1 227 61 60 ILE CA C 63.493 0.011 1 228 61 60 ILE CB C 32.801 0.000 1 229 61 60 ILE N N 127.139 0.064 1 230 62 61 TRP H H 9.376 0.006 1 231 62 61 TRP C C 172.855 0.020 1 232 62 61 TRP CA C 55.006 0.000 1 233 62 61 TRP N N 128.257 0.036 1 234 63 62 ASP H H 8.981 0.003 1 235 63 62 ASP CA C 55.006 0.000 1 236 63 62 ASP N N 125.705 0.036 1 237 80 79 GLY C C 172.366 0.000 1 238 81 80 ALA H H 7.058 0.009 1 239 81 80 ALA C C 176.196 0.009 1 240 81 80 ALA CA C 55.296 0.076 1 241 81 80 ALA CB C 21.204 0.000 1 242 81 80 ALA N N 121.564 0.068 1 243 82 81 HIS H H 9.718 0.010 1 244 82 81 HIS C C 174.854 0.007 1 245 82 81 HIS CA C 62.437 0.023 1 246 82 81 HIS N N 122.732 0.040 1 247 83 82 GLY H H 7.786 0.002 1 248 83 82 GLY C C 169.856 0.000 1 249 83 82 GLY N N 124.874 8.921 1 250 84 83 ILE H H 8.874 0.006 1 251 84 83 ILE C C 171.669 0.007 1 252 84 83 ILE CA C 63.349 0.030 1 253 84 83 ILE CB C 43.788 0.000 1 254 84 83 ILE N N 124.442 0.036 1 255 85 84 ILE H H 9.034 0.005 1 256 85 84 ILE C C 172.434 0.031 1 257 85 84 ILE CA C 63.188 0.049 1 258 85 84 ILE CB C 41.418 0.000 1 259 85 84 ILE N N 129.254 0.037 1 260 86 85 VAL H H 8.921 0.006 1 261 86 85 VAL C C 172.519 0.002 1 262 86 85 VAL CA C 63.565 0.029 1 263 86 85 VAL CB C 34.902 0.000 1 264 86 85 VAL N N 129.551 0.042 1 265 87 86 VAL H H 8.785 0.006 1 266 87 86 VAL C C 174.145 0.018 1 267 87 86 VAL CA C 62.898 0.055 1 268 87 86 VAL CB C 35.754 0.000 1 269 87 86 VAL N N 128.547 0.071 1 270 88 87 TYR H H 9.179 0.005 1 271 88 87 TYR C C 169.165 0.000 1 272 88 87 TYR CB C 42.693 0.025 1 273 88 87 TYR N N 123.770 0.055 1 274 89 88 ASP H H 8.883 0.010 1 275 89 88 ASP C C 176.637 0.034 1 276 89 88 ASP CA C 53.884 0.031 1 277 89 88 ASP CB C 46.061 0.013 1 278 89 88 ASP N N 122.872 0.076 1 279 90 89 VAL H H 8.788 0.015 1 280 90 89 VAL C C 174.975 0.007 1 281 90 89 VAL CA C 66.778 0.015 1 282 90 89 VAL CB C 33.204 0.000 1 283 90 89 VAL N N 119.690 0.085 1 284 91 90 THR H H 9.507 0.007 1 285 91 90 THR C C 172.010 0.017 1 286 91 90 THR CA C 64.538 0.041 1 287 91 90 THR CB C 72.631 0.047 1 288 91 90 THR N N 114.368 0.046 1 289 92 91 ASP H H 8.301 0.006 1 290 92 91 ASP C C 174.461 0.017 1 291 92 91 ASP CA C 55.010 0.043 1 292 92 91 ASP CB C 45.725 0.051 1 293 92 91 ASP N N 125.334 0.078 1 294 93 92 GLN H H 9.190 0.007 1 295 93 92 GLN C C 176.771 0.022 1 296 93 92 GLN CA C 61.685 0.039 1 297 93 92 GLN CB C 31.068 0.000 1 298 93 92 GLN N N 127.911 0.046 1 299 94 93 GLU H H 8.298 0.009 1 300 94 93 GLU C C 176.805 0.022 1 301 94 93 GLU CA C 62.261 0.020 1 302 94 93 GLU CB C 31.216 0.000 1 303 94 93 GLU N N 121.554 0.055 1 304 95 94 SER H H 7.957 0.005 1 305 95 94 SER C C 174.793 0.001 1 306 95 94 SER CA C 63.903 0.019 1 307 95 94 SER CB C 66.165 0.054 1 308 95 94 SER N N 117.486 0.051 1 309 96 95 TYR H H 7.189 0.004 1 310 96 95 TYR C C 177.330 0.035 1 311 96 95 TYR CA C 62.641 0.070 1 312 96 95 TYR CB C 42.106 0.000 1 313 96 95 TYR N N 123.984 0.033 1 314 97 96 ALA H H 8.698 0.009 1 315 97 96 ALA C C 179.896 0.014 1 316 97 96 ALA CA C 57.913 0.009 1 317 97 96 ALA CB C 20.264 0.000 1 318 97 96 ALA N N 127.973 0.091 1 319 98 97 ASN H H 8.486 0.007 1 320 98 97 ASN C C 176.148 0.000 1 321 98 97 ASN CA C 56.766 0.067 1 322 98 97 ASN CB C 40.678 0.000 1 323 98 97 ASN N N 115.219 0.037 1 324 99 98 VAL H H 8.032 0.004 1 325 99 98 VAL C C 175.963 0.033 1 326 99 98 VAL CA C 70.389 0.028 1 327 99 98 VAL N N 124.982 0.062 1 328 100 99 LYS H H 7.398 0.008 1 329 100 99 LYS C C 177.549 0.002 1 330 100 99 LYS CA C 63.290 0.024 1 331 100 99 LYS CB C 34.658 0.000 1 332 100 99 LYS N N 117.195 0.132 1 333 101 100 GLN H H 7.353 0.009 1 334 101 100 GLN C C 177.748 0.027 1 335 101 100 GLN CB C 30.473 0.000 1 336 101 100 GLN N N 120.538 0.060 1 337 102 101 TRP H H 8.006 0.005 1 338 102 101 TRP HE1 H 10.013 0.005 1 339 102 101 TRP C C 177.711 0.026 1 340 102 101 TRP CA C 63.406 0.041 1 341 102 101 TRP CB C 32.318 0.000 1 342 102 101 TRP N N 123.205 0.047 1 343 102 101 TRP NE1 N 129.668 0.067 1 344 103 102 LEU H H 8.777 0.005 1 345 103 102 LEU C C 178.186 0.018 1 346 103 102 LEU CA C 60.963 0.068 1 347 103 102 LEU N N 118.737 0.058 1 348 104 103 GLN H H 7.528 0.007 1 349 104 103 GLN C C 177.528 0.019 1 350 104 103 GLN CA C 61.705 0.044 1 351 104 103 GLN CB C 31.041 0.000 1 352 104 103 GLN N N 120.512 0.051 1 353 105 104 GLU H H 7.972 0.009 1 354 105 104 GLU C C 177.549 0.005 1 355 105 104 GLU CA C 61.818 0.013 1 356 105 104 GLU N N 122.387 0.055 1 357 106 105 ILE H H 8.057 0.007 1 358 106 105 ILE C C 176.850 0.039 1 359 106 105 ILE CA C 68.971 0.037 1 360 106 105 ILE N N 119.994 0.083 1 361 107 106 ASP H H 7.757 0.004 1 362 107 106 ASP C C 176.698 0.004 1 363 107 106 ASP CA C 59.871 0.063 1 364 107 106 ASP CB C 40.732 0.061 1 365 107 106 ASP N N 119.727 0.010 1 366 108 107 ARG H H 7.578 0.006 1 367 108 107 ARG C C 176.947 0.013 1 368 108 107 ARG CA C 61.358 0.091 1 369 108 107 ARG CB C 33.366 0.000 1 370 108 107 ARG N N 118.489 0.054 1 371 109 108 TYR H H 7.729 0.008 1 372 109 108 TYR C C 175.084 0.004 1 373 109 108 TYR CA C 61.074 0.064 1 374 109 108 TYR N N 115.296 0.024 1 375 110 109 ALA H H 8.802 0.007 1 376 110 109 ALA C C 175.533 0.001 1 377 110 109 ALA CA C 53.973 0.055 1 378 110 109 ALA CB C 24.615 0.000 1 379 110 109 ALA N N 122.056 0.043 1 380 111 110 SER H H 8.834 0.008 1 381 111 110 SER C C 174.329 0.004 1 382 111 110 SER CA C 61.885 0.024 1 383 111 110 SER CB C 66.801 0.031 1 384 111 110 SER N N 116.175 0.057 1 385 112 111 GLU H H 9.056 0.013 1 386 112 111 GLU C C 175.544 0.020 1 387 112 111 GLU CA C 61.294 0.068 1 388 112 111 GLU CB C 32.183 0.000 1 389 112 111 GLU N N 124.785 0.056 1 390 113 112 ASN H H 8.350 0.008 1 391 113 112 ASN C C 172.868 0.024 1 392 113 112 ASN CA C 55.519 0.027 1 393 113 112 ASN CB C 40.822 0.066 1 394 113 112 ASN N N 116.587 0.047 1 395 114 113 VAL H H 7.044 0.008 1 396 114 113 VAL C C 172.805 0.016 1 397 114 113 VAL CA C 65.035 0.011 1 398 114 113 VAL CB C 34.704 0.041 1 399 114 113 VAL N N 120.359 0.054 1 400 115 114 ASN H H 7.818 0.013 1 401 115 114 ASN C C 173.239 0.020 1 402 115 114 ASN CA C 58.532 0.086 1 403 115 114 ASN CB C 43.754 0.000 1 404 115 114 ASN N N 125.548 0.041 1 405 116 115 LYS H H 8.406 0.008 1 406 116 115 LYS C C 173.157 0.004 1 407 116 115 LYS CA C 57.780 0.016 1 408 116 115 LYS N N 121.315 0.156 1 409 117 116 LEU H H 7.736 0.009 1 410 117 116 LEU C C 171.263 0.000 1 411 117 116 LEU CA C 57.811 0.012 1 412 117 116 LEU CB C 42.636 0.000 1 413 117 116 LEU N N 121.736 0.056 1 414 118 117 LEU H H 8.611 0.005 1 415 118 117 LEU C C 172.239 0.000 1 416 118 117 LEU CA C 56.242 0.051 1 417 118 117 LEU CB C 47.637 0.000 1 418 118 117 LEU N N 129.256 0.070 1 419 119 118 VAL H H 9.281 0.008 1 420 119 118 VAL C C 172.592 0.008 1 421 119 118 VAL CA C 62.374 0.025 1 422 119 118 VAL N N 126.994 0.063 1 423 120 119 GLY H H 8.194 0.005 1 424 120 119 GLY C C 170.489 0.000 1 425 120 119 GLY CA C 47.129 0.049 1 426 120 119 GLY N N 113.641 0.029 1 427 121 120 ASN H H 9.078 0.006 1 428 121 120 ASN C C 172.738 0.000 1 429 121 120 ASN CA C 54.208 0.074 1 430 121 120 ASN CB C 44.250 0.000 1 431 121 120 ASN N N 124.398 0.045 1 432 122 121 LYS H H 7.238 0.007 1 433 122 121 LYS C C 176.365 0.040 1 434 122 121 LYS CA C 60.231 0.023 1 435 122 121 LYS N N 113.083 0.036 1 436 123 122 SER H H 8.958 0.011 1 437 123 122 SER C C 172.482 0.000 1 438 123 122 SER CA C 63.379 0.016 1 439 123 122 SER CB C 65.802 0.000 1 440 123 122 SER N N 115.104 0.035 1 441 124 123 ASP H H 8.509 0.004 1 442 124 123 ASP C C 175.503 0.024 1 443 124 123 ASP CA C 56.967 0.041 1 444 124 123 ASP CB C 43.806 0.000 1 445 124 123 ASP N N 117.224 0.068 1 446 125 124 LEU H H 7.841 0.005 1 447 125 124 LEU C C 177.206 0.027 1 448 125 124 LEU CA C 55.546 0.065 1 449 125 124 LEU CB C 43.806 0.000 1 450 125 124 LEU N N 125.694 0.034 1 451 126 125 THR H H 7.852 0.008 1 452 126 125 THR C C 176.235 0.000 1 453 126 125 THR CA C 68.569 0.102 1 454 126 125 THR CB C 71.139 0.000 1 455 126 125 THR N N 113.648 0.024 1 456 127 126 THR C C 173.893 0.000 1 457 127 126 THR CA C 66.134 0.000 1 458 128 127 LYS H H 7.300 0.008 1 459 128 127 LYS C C 173.743 0.003 1 460 128 127 LYS CA C 57.364 0.008 1 461 128 127 LYS CB C 36.353 0.000 1 462 128 127 LYS N N 120.395 0.045 1 463 129 128 LYS H H 7.029 0.007 1 464 129 128 LYS C C 174.939 0.009 1 465 129 128 LYS CA C 61.547 0.052 1 466 129 128 LYS CB C 36.206 0.000 1 467 129 128 LYS N N 122.477 0.041 1 468 130 129 VAL H H 8.775 0.007 1 469 130 129 VAL C C 173.905 0.011 1 470 130 129 VAL CA C 63.943 0.048 1 471 130 129 VAL CB C 36.496 0.000 1 472 130 129 VAL N N 121.061 0.044 1 473 131 130 VAL H H 7.567 0.009 1 474 131 130 VAL C C 173.949 0.007 1 475 131 130 VAL CA C 64.335 0.023 1 476 131 130 VAL CB C 34.346 0.000 1 477 131 130 VAL N N 124.629 0.058 1 478 132 131 ASP H H 8.608 0.008 1 479 132 131 ASP C C 175.238 0.000 1 480 132 131 ASP CA C 57.377 0.042 1 481 132 131 ASP CB C 44.754 0.000 1 482 132 131 ASP N N 130.613 0.062 1 483 134 133 THR H H 8.407 0.009 1 484 134 133 THR C C 175.193 0.009 1 485 134 133 THR CA C 68.850 0.015 1 486 134 133 THR CB C 70.858 0.000 1 487 134 133 THR N N 116.792 0.043 1 488 135 134 THR H H 7.389 0.008 1 489 135 134 THR C C 174.771 0.008 1 490 135 134 THR CA C 68.626 0.036 1 491 135 134 THR CB C 71.507 0.000 1 492 135 134 THR N N 121.330 0.036 1 493 136 135 ALA H H 7.210 0.007 1 494 136 135 ALA C C 177.191 0.013 1 495 136 135 ALA CA C 57.348 0.070 1 496 136 135 ALA CB C 22.916 0.000 1 497 136 135 ALA N N 126.295 0.066 1 498 137 136 LYS H H 8.034 0.007 1 499 137 136 LYS C C 176.819 0.012 1 500 137 136 LYS CA C 61.969 0.057 1 501 137 136 LYS N N 119.233 0.107 1 502 138 137 GLU H H 7.865 0.008 1 503 138 137 GLU C C 178.489 0.014 1 504 138 137 GLU CA C 62.341 0.033 1 505 138 137 GLU CB C 31.895 0.018 1 506 138 137 GLU N N 119.636 0.087 1 507 139 138 PHE H H 7.815 0.008 1 508 139 138 PHE C C 176.918 0.001 1 509 139 138 PHE CA C 62.523 0.007 1 510 139 138 PHE CB C 41.641 0.000 1 511 139 138 PHE N N 122.872 0.015 1 512 140 139 ALA H H 8.904 0.007 1 513 140 139 ALA C C 179.056 0.026 1 514 140 139 ALA CA C 58.746 0.035 1 515 140 139 ALA CB C 20.768 0.022 1 516 140 139 ALA N N 126.606 0.037 1 517 141 140 ASP H H 9.355 0.007 1 518 141 140 ASP C C 179.041 0.028 1 519 141 140 ASP CA C 59.949 0.039 1 520 141 140 ASP CB C 42.381 0.013 1 521 141 140 ASP N N 119.772 0.058 1 522 142 141 SER H H 8.020 0.008 1 523 142 141 SER C C 173.807 0.000 1 524 142 141 SER CB C 65.277 0.000 1 525 142 141 SER N N 119.291 0.063 1 526 143 142 LEU H H 7.182 0.006 1 527 143 142 LEU C C 176.120 0.022 1 528 143 142 LEU CA C 57.110 0.029 1 529 143 142 LEU CB C 46.152 0.000 1 530 143 142 LEU N N 122.729 0.059 1 531 144 143 GLY H H 8.011 0.005 1 532 144 143 GLY C C 173.594 0.005 1 533 144 143 GLY CA C 48.934 0.024 1 534 144 143 GLY N N 111.004 0.076 1 535 145 144 ILE H H 7.845 0.007 1 536 145 144 ILE C C 171.504 0.000 1 537 145 144 ILE CA C 60.591 0.095 1 538 145 144 ILE CB C 42.372 0.000 1 539 145 144 ILE N N 117.836 0.055 1 540 146 145 PRO C C 172.797 0.000 1 541 146 145 PRO CA C 65.137 0.003 1 542 146 145 PRO CB C 34.170 0.000 1 543 147 146 PHE H H 7.885 0.007 1 544 147 146 PHE C C 173.374 0.000 1 545 147 146 PHE CA C 57.908 0.020 1 546 147 146 PHE CB C 46.218 0.000 1 547 147 146 PHE N N 121.074 0.092 1 548 148 147 LEU H H 8.020 0.008 1 549 148 147 LEU C C 172.144 0.033 1 550 148 147 LEU CA C 57.263 0.065 1 551 148 147 LEU CB C 49.556 0.000 1 552 148 147 LEU N N 129.481 0.064 1 553 149 148 GLU H H 8.009 0.009 1 554 149 148 GLU C C 176.159 0.004 1 555 149 148 GLU CA C 56.922 0.091 1 556 149 148 GLU CB C 34.945 0.000 1 557 149 148 GLU N N 118.502 0.038 1 558 150 149 THR H H 9.286 0.010 1 559 150 149 THR C C 173.855 0.015 1 560 150 149 THR CA C 62.643 0.072 1 561 150 149 THR CB C 76.264 0.000 1 562 150 149 THR N N 114.720 0.090 1 563 151 150 SER H H 8.193 0.005 1 564 151 150 SER C C 174.461 0.028 1 565 151 150 SER CA C 59.433 0.021 1 566 151 150 SER CB C 67.077 0.000 1 567 151 150 SER N N 112.566 0.056 1 568 152 151 ALA H H 9.098 0.002 1 569 152 151 ALA C C 176.740 0.000 1 570 152 151 ALA CA C 58.626 0.014 1 571 152 151 ALA N N 114.511 8.972 1 572 153 152 LYS H H 7.016 0.006 1 573 153 152 LYS C C 175.369 0.017 1 574 153 152 LYS CA C 61.394 0.023 1 575 153 152 LYS N N 118.935 0.026 1 576 154 153 ASN H H 7.922 0.005 1 577 154 153 ASN C C 173.769 0.002 1 578 154 153 ASN CA C 54.819 0.040 1 579 154 153 ASN CB C 40.771 0.000 1 580 154 153 ASN N N 115.306 0.081 1 581 155 154 ALA H H 7.750 0.007 1 582 155 154 ALA C C 174.950 0.005 1 583 155 154 ALA CA C 57.672 0.067 1 584 155 154 ALA CB C 19.985 0.000 1 585 155 154 ALA N N 119.923 0.059 1 586 156 155 THR H H 8.144 0.011 1 587 156 155 THR C C 173.599 0.010 1 588 156 155 THR CA C 67.049 0.082 1 589 156 155 THR CB C 71.610 0.000 1 590 156 155 THR N N 118.617 0.053 1 591 157 156 ASN H H 9.360 0.010 1 592 157 156 ASN C C 173.155 0.001 1 593 157 156 ASN CA C 57.051 0.012 1 594 157 156 ASN CB C 39.714 0.000 1 595 157 156 ASN N N 122.064 0.068 1 596 158 157 VAL H H 7.633 0.008 1 597 158 157 VAL C C 175.751 0.007 1 598 158 157 VAL CA C 71.078 0.058 1 599 158 157 VAL CB C 33.453 0.000 1 600 158 157 VAL N N 123.010 0.045 1 601 159 158 GLU H H 8.721 0.007 1 602 159 158 GLU C C 177.489 0.030 1 603 159 158 GLU CA C 63.241 0.021 1 604 159 158 GLU CB C 32.013 0.051 1 605 159 158 GLU N N 120.651 0.076 1 606 160 159 GLN H H 8.485 0.006 1 607 160 159 GLN C C 177.075 0.024 1 608 160 159 GLN CA C 61.818 0.033 1 609 160 159 GLN CB C 30.338 0.000 1 610 160 159 GLN N N 117.865 0.031 1 611 161 160 ALA H H 8.170 0.006 1 612 161 160 ALA C C 176.492 0.016 1 613 161 160 ALA CA C 58.483 0.024 1 614 161 160 ALA CB C 19.597 0.000 1 615 161 160 ALA N N 125.672 0.053 1 616 162 161 PHE H H 6.943 0.009 1 617 162 161 PHE C C 176.913 0.000 1 618 162 161 PHE CA C 65.512 0.003 1 619 162 161 PHE N N 115.079 0.043 1 620 163 162 MET H H 8.828 0.008 1 621 163 162 MET C C 177.894 0.014 1 622 163 162 MET CA C 60.847 0.032 1 623 163 162 MET CB C 34.001 0.000 1 624 163 162 MET N N 118.808 0.069 1 625 164 163 THR H H 8.619 0.011 1 626 164 163 THR C C 174.578 0.000 1 627 164 163 THR CA C 69.755 0.047 1 628 164 163 THR CB C 71.140 0.000 1 629 164 163 THR N N 119.450 0.041 1 630 165 164 MET H H 7.469 0.009 1 631 165 164 MET C C 175.630 0.010 1 632 165 164 MET CA C 60.820 0.020 1 633 165 164 MET N N 120.940 0.073 1 634 166 165 ALA H H 8.411 0.008 1 635 166 165 ALA C C 176.780 0.009 1 636 166 165 ALA CA C 58.351 0.001 1 637 166 165 ALA CB C 21.421 0.000 1 638 166 165 ALA N N 120.897 0.052 1 639 167 166 ALA H H 8.411 0.007 1 640 167 166 ALA C C 179.568 0.029 1 641 167 166 ALA CA C 57.853 0.012 1 642 167 166 ALA CB C 21.389 0.000 1 643 167 166 ALA N N 120.684 0.066 1 644 168 167 GLU H H 8.176 0.008 1 645 168 167 GLU C C 178.003 0.011 1 646 168 167 GLU CA C 61.768 0.033 1 647 168 167 GLU CB C 32.121 0.000 1 648 168 167 GLU N N 120.417 0.053 1 649 169 168 ILE H H 7.939 0.008 1 650 169 168 ILE C C 176.856 0.018 1 651 169 168 ILE CA C 67.253 0.022 1 652 169 168 ILE CB C 41.294 0.000 1 653 169 168 ILE N N 122.181 0.086 1 654 170 169 LYS H H 8.243 0.008 1 655 170 169 LYS C C 177.107 0.005 1 656 170 169 LYS CA C 62.807 0.064 1 657 170 169 LYS CB C 34.893 0.000 1 658 170 169 LYS N N 120.532 0.056 1 659 171 170 LYS H H 7.719 0.009 1 660 171 170 LYS C C 176.707 0.005 1 661 171 170 LYS CB C 35.304 0.000 1 662 171 170 LYS N N 119.052 0.073 1 663 172 171 ARG H H 7.485 0.006 1 664 172 171 ARG C C 176.133 0.017 1 665 172 171 ARG CA C 60.039 0.007 1 666 172 171 ARG CB C 33.252 0.000 1 667 172 171 ARG N N 118.467 0.055 1 668 173 172 MET H H 8.062 0.012 1 669 173 172 MET C C 175.250 0.024 1 670 173 172 MET CA C 58.638 0.021 1 671 173 172 MET CB C 44.442 0.000 1 672 173 172 MET N N 119.338 0.056 1 673 174 173 GLY H H 7.897 0.004 1 674 174 173 GLY C C 177.948 0.000 1 675 174 173 GLY CA C 49.138 0.016 1 676 174 173 GLY N N 115.142 0.056 1 stop_ save_