data_7091 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for GroES ; _BMRB_accession_number 7091 _BMRB_flat_file_name bmr7091.str _Entry_type original _Submission_date 2006-04-30 _Accession_date 2006-05-01 _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 Fiaux Jocelyne . . 2 Riek Roland R. . 3 Bertelsen Eric B. . 4 Horst Reto . . 5 Horwich Arthur L. . 6 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 135 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-29 update BMRB 'complete entry citation' 2006-06-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full ; Fiaux, J., Bertelsen, E.B., Horwich, A.L., and Wuthrich, K. (2002) "NMR analysis of a 900 K GroEL-GroES complex", Nature, 418, 207-211. ; _Citation_title 'NMR analysis of a 900 K GroEL-GroES complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12110894 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fiaux Jocelyne . . 2 Bertelsen Eric B. . 3 Horwich Arthur L. . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation Nature _Journal_volume 418 _Journal_issue 6894 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 211 _Year 2002 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Proton-proton Overhauser NMR spectroscopy with polypeptide chains in large structures' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17032756 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horst Reto . . 2 Wider Gerhard . . 3 Fiaux Jocelyne . . 4 Bertelsen Eric B. . 5 Horwich Arthur L. . 6 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_name_full . _Journal_volume 103 _Journal_issue 42 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 15445 _Page_last 15450 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GroES heptamer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GroES subunit, 1' $co-chaperonin_GroES 'GroES subunit, 2' $co-chaperonin_GroES 'GroES subunit, 3' $co-chaperonin_GroES 'GroES subunit, 4' $co-chaperonin_GroES 'GroES subunit, 5' $co-chaperonin_GroES 'GroES subunit, 6' $co-chaperonin_GroES 'GroES subunit, 7' $co-chaperonin_GroES stop_ _System_molecular_weight 70 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'GroES subunit, 1' 1 'GroES subunit, 2' 1 'GroES subunit, 3' 1 'GroES subunit, 4' 1 'GroES subunit, 5' 1 'GroES subunit, 6' 1 'GroES subunit, 7' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_co-chaperonin_GroES _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GroES _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MNIRPLHDRVIVKRKEVETK SAGGIVLTGSAAAKSTRGEV LAVGNGRILENGEVKPLDVK VGDIVIFNDGYGVKSEKIDN EEVLIMSESDILAIVEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ILE 4 ARG 5 PRO 6 LEU 7 HIS 8 ASP 9 ARG 10 VAL 11 ILE 12 VAL 13 LYS 14 ARG 15 LYS 16 GLU 17 VAL 18 GLU 19 THR 20 LYS 21 SER 22 ALA 23 GLY 24 GLY 25 ILE 26 VAL 27 LEU 28 THR 29 GLY 30 SER 31 ALA 32 ALA 33 ALA 34 LYS 35 SER 36 THR 37 ARG 38 GLY 39 GLU 40 VAL 41 LEU 42 ALA 43 VAL 44 GLY 45 ASN 46 GLY 47 ARG 48 ILE 49 LEU 50 GLU 51 ASN 52 GLY 53 GLU 54 VAL 55 LYS 56 PRO 57 LEU 58 ASP 59 VAL 60 LYS 61 VAL 62 GLY 63 ASP 64 ILE 65 VAL 66 ILE 67 PHE 68 ASN 69 ASP 70 GLY 71 TYR 72 GLY 73 VAL 74 LYS 75 SER 76 GLU 77 LYS 78 ILE 79 ASP 80 ASN 81 GLU 82 GLU 83 VAL 84 LEU 85 ILE 86 MET 87 SER 88 GLU 89 SER 90 ASP 91 ILE 92 LEU 93 ALA 94 ILE 95 VAL 96 GLU 97 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-15 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 PDB 1AON "Crystal Structure Of The Asymmetric Chaperonin Complex GroelGROES(ADP)7" 100.00 97 100.00 100.00 5.24e-59 PDB 1GRU "Solution Structure Of Groes-Adp7-Groel-Atp7 Complex By Cryo-Em" 100.00 97 100.00 100.00 5.24e-59 PDB 1PCQ "Crystal Structure Of Groel-Groes" 100.00 97 100.00 100.00 5.24e-59 PDB 1PF9 Groel-Groes-Adp 100.00 97 100.00 100.00 5.24e-59 PDB 1SVT "Crystal Structure Of Groel14-groes7-(adp-alfx)7" 100.00 97 100.00 100.00 5.24e-59 PDB 1SX4 Groel-groes-adp7 100.00 97 100.00 100.00 5.24e-59 PDB 2C7C "Fitted Coordinates For Groel-Atp7-Groes Cryo-Em Complex (Emd-1180)" 100.00 97 100.00 100.00 5.24e-59 PDB 2C7D "Fitted Coordinates For Groel-adp7-groes Cryo-em Complex (emd-1181)" 100.00 97 100.00 100.00 5.24e-59 PDB 3WVL "Crystal Structure Of The Football-shaped Groel-groes Complex (groel: Groes2:atp14) From Escherichia Coli" 100.00 97 100.00 100.00 5.24e-59 PDB 3ZPZ "Visualizing Groel-es In The Act Of Encapsulating A Non-native Substrate Protein" 100.00 97 100.00 100.00 5.24e-59 PDB 3ZQ0 "Visualizing Groel-es In The Act Of Encapsulating A Non-native Substrate Protein" 100.00 97 100.00 100.00 5.24e-59 PDB 3ZQ1 "Visualizing Groel-es In The Act Of Encapsulating A Non-native Substrate Protein" 100.00 97 100.00 100.00 5.24e-59 PDB 4PKN "Crystal Structure Of The Football-shaped Groel-groes2-(adpbefx)14 Complex Containing Substrate Rubisco" 100.00 97 100.00 100.00 5.24e-59 PDB 4PKO "Crystal Structure Of The Football-shaped Groel-groes2-(adpbefx)14 Complex" 100.00 97 100.00 100.00 5.24e-59 DBJ BAB38546 "chaperonin GroES [Escherichia coli O157:H7 str. Sakai]" 100.00 97 100.00 100.00 5.24e-59 DBJ BAE78144 "Cpn10 chaperonin GroES, small subunit of GroESL [Escherichia coli str. K-12 substr. W3110]" 100.00 97 100.00 100.00 5.24e-59 DBJ BAE95976 "GroES [Plesiomonas shigelloides]" 100.00 97 100.00 100.00 5.24e-59 DBJ BAG66868 "small subunit of GroESL [Escherichia coli O111:H-]" 100.00 97 100.00 100.00 5.24e-59 DBJ BAG79965 "chaperone GroES [Escherichia coli SE11]" 100.00 97 100.00 100.00 5.24e-59 EMBL CAA30697 "unnamed protein product [Escherichia coli]" 100.00 97 100.00 100.00 5.24e-59 EMBL CAA30738 "unnamed protein product [Escherichia coli]" 100.00 97 98.97 100.00 2.26e-58 EMBL CAP78660 "10 kDa chaperonin [Escherichia coli LF82]" 100.00 97 100.00 100.00 5.24e-59 EMBL CAQ34491 "GroES, chaperone binds to Hsp60 in pres. Mg-ATP, suppressing its ATPase activity, subunit of GroEL-GroES chaperonin complex [Es" 100.00 97 100.00 100.00 5.24e-59 EMBL CAQ91614 "Cpn10 chaperonin GroES, small subunit of GroESL [Escherichia fergusonii ATCC 35469]" 100.00 97 100.00 100.00 5.24e-59 GB AAA97041 "GroES protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 97 100.00 100.00 5.24e-59 GB AAC77102 "Cpn10 chaperonin GroES, small subunit of GroESL [Escherichia coli str. K-12 substr. MG1655]" 100.00 97 100.00 100.00 5.24e-59 GB AAG59341 "GroES, 10 Kd chaperone binds to Hsp60 in pres. Mg-ATP, suppressing its ATPase activity [Escherichia coli O157:H7 str. EDL933]" 100.00 97 100.00 100.00 5.24e-59 GB AAL55995 "GroES [Escherichia coli]" 100.00 97 100.00 100.00 5.24e-59 GB AAL56005 "GroES [Escherichia coli]" 100.00 97 100.00 100.00 5.24e-59 PRF 1407243A "groES gene" 100.00 97 100.00 100.00 5.24e-59 REF NP_290775 "co-chaperonin GroES [Escherichia coli O157:H7 str. EDL933]" 100.00 97 100.00 100.00 5.24e-59 REF NP_313150 "co-chaperonin GroES [Escherichia coli O157:H7 str. Sakai]" 100.00 97 100.00 100.00 5.24e-59 REF NP_418566 "Cpn10 chaperonin GroES, small subunit of GroESL [Escherichia coli str. K-12 substr. MG1655]" 100.00 97 100.00 100.00 5.24e-59 REF NP_710007 "co-chaperonin GroES [Shigella flexneri 2a str. 301]" 100.00 97 100.00 100.00 5.24e-59 REF NP_757074 "co-chaperonin GroES [Escherichia coli CFT073]" 100.00 97 100.00 100.00 5.24e-59 SP A7ZV11 "RecName: Full=10 kDa chaperonin; AltName: Full=GroES protein; AltName: Full=Protein Cpn10 [Escherichia coli E24377A]" 100.00 97 100.00 100.00 5.24e-59 SP A8A7N8 "RecName: Full=10 kDa chaperonin; AltName: Full=GroES protein; AltName: Full=Protein Cpn10 [Escherichia coli HS]" 100.00 97 100.00 100.00 5.24e-59 SP B1ITQ6 "RecName: Full=10 kDa chaperonin; AltName: Full=GroES protein; AltName: Full=Protein Cpn10 [Escherichia coli ATCC 8739]" 100.00 97 100.00 100.00 5.24e-59 SP B1LQG3 "RecName: Full=10 kDa chaperonin; AltName: Full=GroES protein; AltName: Full=Protein Cpn10 [Escherichia coli SMS-3-5]" 100.00 97 100.00 100.00 5.24e-59 SP B1XDP6 "RecName: Full=10 kDa chaperonin; AltName: Full=GroES protein; AltName: Full=Protein Cpn10 [Escherichia coli str. K-12 substr. D" 100.00 97 100.00 100.00 5.24e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $co-chaperonin_GroES 'Escherichia coli' 561 Eubacteria . Escherichia coli 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 $co-chaperonin_GroES 'recombinant technology' . . . . . 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 $co-chaperonin_GroES . mM . stop_ save_ ############################# # NMR applied experiments # ############################# save_2D_[15N,_1H]-TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [15N, 1H]-TROSY' _Sample_label $sample_1 save_ save_3D_[15N,1H]-TROSY-HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [15N,1H]-TROSY-HNCA' _Sample_label $sample_1 save_ save_3D_13C-ct.-[15N,1H]-TROSY-HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-ct.-[15N,1H]-TROSY-HNCA' _Sample_label $sample_1 save_ save_3D_[15N,1H]-TROSY-HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [15N,1H]-TROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_[1H,1H]-NOESY-[15N,1H]-TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H,1H]-NOESY-[15N,1H]-TROSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 0.1 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D [15N, 1H]-TROSY' '3D [15N,1H]-TROSY-HNCA' '3D 13C-ct.-[15N,1H]-TROSY-HNCA' '3D [15N,1H]-TROSY-HNCACB' '3D [1H,1H]-NOESY-[15N,1H]-TROSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'GroES subunit, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET CA C 54.675 0.000 . 2 1 1 MET CB C 32.200 0.000 . 3 2 2 ASN H H 8.891 0.000 . 4 2 2 ASN CA C 52.399 0.013 . 5 2 2 ASN CB C 39.130 0.000 . 6 2 2 ASN N N 123.124 0.000 . 7 3 3 ILE H H 7.812 0.000 . 8 3 3 ILE CA C 59.177 0.026 . 9 3 3 ILE CB C 38.565 0.000 . 10 3 3 ILE N N 119.920 0.000 . 11 4 4 ARG H H 9.174 0.000 . 12 4 4 ARG CA C 51.267 0.000 . 13 4 4 ARG N N 127.992 0.000 . 14 6 6 LEU CA C 53.322 0.000 . 15 7 7 HIS H H 9.197 0.000 . 16 7 7 HIS CA C 56.042 0.013 . 17 7 7 HIS N N 118.031 0.000 . 18 8 8 ASP H H 8.979 0.000 . 19 8 8 ASP CA C 52.229 0.000 . 20 8 8 ASP N N 120.528 0.000 . 21 9 9 ARG H H 7.670 0.000 . 22 9 9 ARG CA C 54.941 0.000 . 23 9 9 ARG N N 119.647 0.000 . 24 10 10 VAL H H 8.784 0.000 . 25 10 10 VAL CA C 59.567 0.000 . 26 10 10 VAL N N 115.075 0.000 . 27 12 12 VAL H H 9.392 0.000 . 28 12 12 VAL CA C 59.177 0.026 . 29 12 12 VAL N N 129.126 0.000 . 30 13 13 LYS H H 8.900 0.000 . 31 13 13 LYS CA C 53.296 0.026 . 32 13 13 LYS N N 125.494 0.000 . 33 14 14 ARG H H 9.283 0.000 . 34 14 14 ARG CA C 57.629 0.013 . 35 14 14 ARG CB C 30.101 0.000 . 36 14 14 ARG N N 129.558 0.000 . 37 15 15 LYS H H 8.727 0.000 . 38 15 15 LYS CA C 54.194 0.039 . 39 15 15 LYS N N 126.852 0.000 . 40 16 16 GLU H H 8.622 0.000 . 41 16 16 GLU CA C 55.404 0.026 . 42 16 16 GLU N N 124.278 0.000 . 43 17 17 VAL H H 8.425 0.000 . 44 17 17 VAL CA C 61.598 0.051 . 45 17 17 VAL N N 121.994 0.000 . 46 18 18 GLU H H 8.517 0.000 . 47 18 18 GLU CA C 55.837 0.043 . 48 18 18 GLU CB C 29.295 0.000 . 49 18 18 GLU N N 125.664 0.000 . 50 19 19 THR H H 8.296 0.000 . 51 19 19 THR CA C 61.285 0.026 . 52 19 19 THR CB C 69.198 0.000 . 53 19 19 THR N N 117.606 0.000 . 54 20 20 LYS H H 8.399 0.000 . 55 20 20 LYS CA C 55.456 0.052 . 56 20 20 LYS CB C 32.036 0.000 . 57 20 20 LYS N N 124.443 0.000 . 58 21 21 SER H H 8.371 0.000 . 59 21 21 SER CA C 57.356 0.026 . 60 21 21 SER CB C 63.555 0.000 . 61 21 21 SER N N 117.548 0.000 . 62 22 22 ALA H H 8.429 0.000 . 63 22 22 ALA CA C 52.299 0.000 . 64 22 22 ALA CB C 17.885 0.000 . 65 22 22 ALA N N 126.438 0.000 . 66 23 23 GLY H H 8.323 0.000 . 67 23 23 GLY CA C 44.768 0.019 . 68 23 23 GLY N N 108.360 0.000 . 69 24 24 GLY H H 8.135 0.000 . 70 24 24 GLY CA C 44.513 0.014 . 71 24 24 GLY N N 109.039 0.000 . 72 25 25 ILE H H 7.769 0.000 . 73 25 25 ILE CA C 60.129 0.011 . 74 25 25 ILE N N 120.801 0.000 . 75 26 26 VAL H H 8.260 0.000 . 76 26 26 VAL CA C 61.735 0.034 . 77 26 26 VAL N N 126.222 0.000 . 78 27 27 LEU H H 8.430 0.000 . 79 27 27 LEU CA C 54.246 0.013 . 80 27 27 LEU CB C 40.984 0.000 . 81 27 27 LEU N N 127.837 0.000 . 82 28 28 THR H H 8.071 0.000 . 83 28 28 THR CA C 60.999 0.026 . 84 28 28 THR CB C 69.520 0.000 . 85 28 28 THR N N 115.035 0.000 . 86 29 29 GLY H H 8.454 0.000 . 87 29 29 GLY CA C 44.891 0.026 . 88 29 29 GLY N N 111.519 0.000 . 89 30 30 SER H H 8.266 0.000 . 90 30 30 SER CA C 58.197 0.017 . 91 30 30 SER CB C 63.175 0.023 . 92 30 30 SER N N 117.049 0.000 . 93 31 31 ALA H H 8.260 0.000 . 94 31 31 ALA CA C 52.014 0.019 . 95 31 31 ALA CB C 18.014 0.000 . 96 31 31 ALA N N 125.814 0.000 . 97 32 32 ALA H H 7.944 0.000 . 98 32 32 ALA CA C 51.543 0.000 . 99 32 32 ALA CB C 17.959 0.010 . 100 32 32 ALA N N 122.520 0.000 . 101 33 33 ALA H H 7.973 0.000 . 102 33 33 ALA CA C 51.643 0.000 . 103 33 33 ALA CB C -40.993 0.000 . 104 33 33 ALA N N 123.431 0.000 . 105 34 34 LYS H H 8.152 0.000 . 106 34 34 LYS CA C 55.066 0.026 . 107 34 34 LYS CB C -26.686 0.000 . 108 34 34 LYS N N 120.549 0.000 . 109 35 35 SER H H 8.665 0.000 . 110 35 35 SER CA C 57.616 0.000 . 111 35 35 SER CB C 63.716 0.000 . 112 35 35 SER N N 118.003 0.000 . 113 36 36 THR H H 8.258 0.000 . 114 36 36 THR CA C 60.452 0.104 . 115 36 36 THR N N 117.992 0.000 . 116 37 37 ARG H H 7.898 0.000 . 117 37 37 ARG CA C 52.763 0.065 . 118 37 37 ARG N N 120.017 0.000 . 119 38 38 GLY H H 8.944 0.000 . 120 38 38 GLY CA C 44.748 0.013 . 121 38 38 GLY N N 107.208 0.000 . 122 39 39 GLU H H 8.886 0.000 . 123 39 39 GLU CA C 53.101 0.065 . 124 39 39 GLU N N 121.670 0.000 . 125 40 40 VAL H H 9.187 0.000 . 126 40 40 VAL CA C 63.380 0.092 . 127 40 40 VAL N N 126.876 0.000 . 128 41 41 LEU H H 9.507 0.000 . 129 41 41 LEU CA C 54.846 0.014 . 130 41 41 LEU N N 130.730 0.000 . 131 42 42 ALA H H 7.538 0.000 . 132 42 42 ALA CA C 51.644 0.013 . 133 42 42 ALA N N 118.223 0.000 . 134 43 43 VAL H H 8.804 0.000 . 135 43 43 VAL CA C 59.268 0.065 . 136 43 43 VAL CB C 34.857 0.000 . 137 43 43 VAL N N 115.535 0.000 . 138 44 44 GLY H H 8.097 0.000 . 139 44 44 GLY CA C 43.903 0.000 . 140 44 44 GLY N N 111.420 0.000 . 141 45 45 ASN CA C 53.752 0.000 . 142 46 46 GLY H H 7.874 0.000 . 143 46 46 GLY CA C 43.642 0.000 . 144 46 46 GLY N N 105.664 0.000 . 145 47 47 ARG H H 8.000 0.000 . 146 47 47 ARG CA C 54.584 0.091 . 147 47 47 ARG CB C 31.069 0.000 . 148 47 47 ARG N N 119.923 0.000 . 149 48 48 ILE H H 8.372 0.000 . 150 48 48 ILE CA C 59.961 0.003 . 151 48 48 ILE N N 124.477 0.000 . 152 49 49 LEU H H 8.883 0.000 . 153 49 49 LEU CA C 53.426 0.000 . 154 49 49 LEU CB C 40.581 0.000 . 155 49 49 LEU N N 129.558 0.000 . 156 50 50 GLU H H 8.721 0.000 . 157 50 50 GLU CA C 58.383 0.013 . 158 50 50 GLU N N 120.876 0.000 . 159 51 51 ASN H H 7.640 0.000 . 160 51 51 ASN CA C 51.748 0.013 . 161 51 51 ASN N N 114.074 0.000 . 162 52 52 GLY H H 8.184 0.000 . 163 52 52 GLY CA C 44.569 0.062 . 164 52 52 GLY N N 108.959 0.000 . 165 53 53 GLU H H 7.697 0.000 . 166 53 53 GLU CA C 55.560 0.000 . 167 53 53 GLU CB C 29.091 0.038 . 168 53 53 GLU N N 120.869 0.000 . 169 54 54 VAL H H 8.209 0.000 . 170 54 54 VAL CA C 60.205 0.013 . 171 54 54 VAL CB C 31.912 0.000 . 172 54 54 VAL N N 120.449 0.000 . 173 55 55 LYS H H 9.082 0.000 . 174 55 55 LYS CA C 51.058 0.000 . 175 55 55 LYS CB C 32.439 0.000 . 176 55 55 LYS N N 130.865 0.000 . 177 57 57 LEU H H 8.515 0.000 . 178 57 57 LEU CA C 54.159 0.029 . 179 57 57 LEU CB C 40.016 0.000 . 180 57 57 LEU N N 119.280 0.000 . 181 58 58 ASP H H 9.536 0.000 . 182 58 58 ASP CA C 54.604 0.045 . 183 58 58 ASP N N 122.116 0.000 . 184 59 59 VAL H H 7.041 0.000 . 185 59 59 VAL CA C 59.873 0.045 . 186 59 59 VAL CB C 32.762 0.000 . 187 59 59 VAL N N 113.491 0.000 . 188 60 60 LYS H H 8.825 0.000 . 189 60 60 LYS CA C 53.403 0.106 . 190 60 60 LYS CB C 34.781 0.004 . 191 60 60 LYS N N 122.466 0.000 . 192 61 61 VAL H H 8.229 0.000 . 193 61 61 VAL CA C 65.084 0.078 . 194 61 61 VAL CB C 30.064 0.037 . 195 61 61 VAL N N 120.100 0.000 . 196 62 62 GLY H H 8.914 0.000 . 197 62 62 GLY CA C 43.840 0.167 . 198 62 62 GLY N N 117.280 0.000 . 199 63 63 ASP H H 7.999 0.000 . 200 63 63 ASP CA C 55.170 0.026 . 201 63 63 ASP N N 122.189 0.000 . 202 64 64 ILE H H 8.866 0.000 . 203 64 64 ILE CA C 57.632 0.010 . 204 64 64 ILE CB C 34.535 0.000 . 205 64 64 ILE N N 123.223 0.000 . 206 65 65 VAL H H 9.122 0.000 . 207 65 65 VAL CA C 57.225 0.000 . 208 65 65 VAL CB C 33.937 0.000 . 209 65 65 VAL N N 117.459 0.000 . 210 66 66 ILE CA C 59.125 0.000 . 211 67 67 PHE H H 8.319 0.000 . 212 67 67 PHE CA C 54.116 0.013 . 213 67 67 PHE N N 124.031 0.000 . 214 68 68 ASN H H 8.888 0.000 . 215 68 68 ASN CA C 51.410 0.013 . 216 68 68 ASN CB C 38.968 0.080 . 217 68 68 ASN N N 118.343 0.000 . 218 69 69 ASP H H 8.398 0.000 . 219 69 69 ASP CA C 52.633 0.039 . 220 69 69 ASP CB C 39.815 0.040 . 221 69 69 ASP N N 126.018 0.000 . 222 70 70 GLY H H 7.726 0.000 . 223 70 70 GLY CA C 44.163 0.026 . 224 70 70 GLY N N 109.512 0.000 . 225 71 71 TYR H H 8.306 0.000 . 226 71 71 TYR CA C 59.216 0.013 . 227 71 71 TYR CB C 37.034 0.081 . 228 71 71 TYR N N 120.673 0.000 . 229 72 72 GLY H H 8.591 0.000 . 230 72 72 GLY CA C 44.657 0.026 . 231 72 72 GLY N N 109.585 0.000 . 232 73 73 VAL H H 7.515 0.000 . 233 73 73 VAL CA C 61.996 0.069 . 234 73 73 VAL CB C 30.786 0.040 . 235 73 73 VAL N N 122.562 0.000 . 236 74 74 LYS H H 8.577 0.000 . 237 74 74 LYS CA C 53.348 0.000 . 238 74 74 LYS CB C 32.923 0.000 . 239 74 74 LYS N N 128.780 0.000 . 240 75 75 SER H H 8.555 0.000 . 241 75 75 SER CA C 56.848 0.039 . 242 75 75 SER CB C 63.313 0.000 . 243 75 75 SER N N 120.121 0.000 . 244 76 76 GLU H H 8.955 0.000 . 245 76 76 GLU CA C 53.964 0.035 . 246 76 76 GLU N N 127.568 0.000 . 247 77 77 LYS H H 8.626 0.000 . 248 77 77 LYS CA C 54.688 0.065 . 249 77 77 LYS CB C 32.721 0.121 . 250 77 77 LYS N N 122.738 0.000 . 251 78 78 ILE H H 8.571 0.000 . 252 78 78 ILE CA C 59.164 0.013 . 253 78 78 ILE CB C 38.162 0.080 . 254 78 78 ILE N N 125.069 0.000 . 255 79 79 ASP H H 9.049 0.000 . 256 79 79 ASP CA C 55.651 0.013 . 257 79 79 ASP N N 128.904 0.000 . 258 80 80 ASN H H 8.543 0.000 . 259 80 80 ASN CA C 53.747 0.008 . 260 80 80 ASN N N 113.406 0.000 . 261 81 81 GLU H H 7.921 0.000 . 262 81 81 GLU CA C 54.480 0.013 . 263 81 81 GLU CB C 30.988 0.081 . 264 81 81 GLU N N 120.583 0.000 . 265 82 82 GLU H H 8.578 0.000 . 266 82 82 GLU CA C 55.859 0.091 . 267 82 82 GLU CB C 29.376 0.000 . 268 82 82 GLU N N 124.034 0.000 . 269 83 83 VAL H H 8.940 0.000 . 270 83 83 VAL CA C 58.735 0.052 . 271 83 83 VAL N N 121.631 0.000 . 272 84 84 LEU H H 9.022 0.000 . 273 84 84 LEU CA C 52.008 0.091 . 274 84 84 LEU N N 120.121 0.000 . 275 85 85 ILE H H 9.083 0.000 . 276 85 85 ILE CA C 59.925 0.007 . 277 85 85 ILE N N 121.018 0.000 . 278 86 86 MET H H 8.672 0.000 . 279 86 86 MET CA C 53.050 0.092 . 280 86 86 MET N N 124.326 0.000 . 281 87 87 SER H H 9.380 0.000 . 282 87 87 SER CA C 57.668 0.000 . 283 87 87 SER N N 116.414 0.000 . 284 88 88 GLU H H 8.769 0.000 . 285 88 88 GLU CA C 59.203 0.000 . 286 88 88 GLU N N 126.840 0.000 . 287 89 89 SER H H 8.277 0.000 . 288 89 89 SER CA C 60.374 0.000 . 289 89 89 SER N N 111.459 0.000 . 290 90 90 ASP H H 7.750 0.000 . 291 90 90 ASP CA C 55.222 0.000 . 292 90 90 ASP N N 120.207 0.000 . 293 92 92 LEU H H 8.859 0.000 . 294 92 92 LEU CA C 55.490 0.008 . 295 92 92 LEU N N 125.384 0.000 . 296 93 93 ALA H H 7.448 0.000 . 297 93 93 ALA CA C 50.252 0.000 . 298 93 93 ALA N N 115.234 0.000 . 299 94 94 ILE H H 8.640 0.000 . 300 94 94 ILE CA C 59.177 0.000 . 301 94 94 ILE N N 121.234 0.000 . 302 95 95 VAL H H 8.998 0.000 . 303 95 95 VAL CA C 61.103 0.000 . 304 95 95 VAL CB C 30.768 0.000 . 305 95 95 VAL N N 127.531 0.000 . 306 96 96 GLU H H 8.530 0.000 . 307 96 96 GLU CA C 55.131 0.013 . 308 96 96 GLU CB C 29.888 0.028 . 309 96 96 GLU N N 128.465 0.000 . 310 97 97 ALA H H 8.024 0.000 . 311 97 97 ALA CA C 53.530 0.000 . 312 97 97 ALA CB C 18.943 0.000 . 313 97 97 ALA N N 130.481 0.000 . stop_ save_