data_15813 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the ribosome binding domain of E. coli Trigger Factor ; _BMRB_accession_number 15813 _BMRB_flat_file_name bmr15813.str _Entry_type original _Submission_date 2008-06-21 _Accession_date 2008-06-21 _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 Hsu 'Shang-Te Danny' . . 2 Cabrita Lisa D. . 3 Christodoulou John . . 4 Dobson Christopher M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 629 "13C chemical shifts" 469 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-21 update BMRB 'add PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2008-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15814 'domain 5 of Dictyostelium ABP-120' stop_ save_ ############################# # Citation for this entry # ############################# save_Entry _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C assignments of the dimeric ribosome binding domain of trigger factor from Escherichia coli' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636937 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu Shang-Te D. . 2 Dobson Christopher M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17 _Page_last 20 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_1P9Y _Saveframe_category citation _Citation_full . _Citation_title 'Chaperone binding at the ribosomal exit tunnel' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14656439 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kristensen Ole . . 2 Gajhede Michael . . stop_ _Journal_abbreviation Structure _Journal_name_full . _Journal_volume 11 _Journal_issue 12 _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 1547 _Page_last 1556 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E. coli Trigger Factor (TF) Ribosome Binding Domain (RBD)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E. coli TF-RBD, chain 1' $E._coli_TF-RBD 'E. coli TF-RBD, chain 2' $E._coli_TF-RBD stop_ _System_molecular_weight 12939 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Molecular chaperone' 'Prolyl isomerase' stop_ _Database_query_date . _Details Homodimer save_ ######################## # Monomeric polymers # ######################## save_E._coli_TF-RBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E._coli_TF-RBD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MQVSVETTQGLGRRVTITIA ADSIETAVKSELVNVAKKVR IDGFRKGKVPMNIVAQRYGA SVRQDVLGDLMSRNFIDAII KEKINPAGAPTYVPGEYKLG EDFTYSVEFEVYPEVEL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 VAL 4 SER 5 VAL 6 GLU 7 THR 8 THR 9 GLN 10 GLY 11 LEU 12 GLY 13 ARG 14 ARG 15 VAL 16 THR 17 ILE 18 THR 19 ILE 20 ALA 21 ALA 22 ASP 23 SER 24 ILE 25 GLU 26 THR 27 ALA 28 VAL 29 LYS 30 SER 31 GLU 32 LEU 33 VAL 34 ASN 35 VAL 36 ALA 37 LYS 38 LYS 39 VAL 40 ARG 41 ILE 42 ASP 43 GLY 44 PHE 45 ARG 46 LYS 47 GLY 48 LYS 49 VAL 50 PRO 51 MET 52 ASN 53 ILE 54 VAL 55 ALA 56 GLN 57 ARG 58 TYR 59 GLY 60 ALA 61 SER 62 VAL 63 ARG 64 GLN 65 ASP 66 VAL 67 LEU 68 GLY 69 ASP 70 LEU 71 MET 72 SER 73 ARG 74 ASN 75 PHE 76 ILE 77 ASP 78 ALA 79 ILE 80 ILE 81 LYS 82 GLU 83 LYS 84 ILE 85 ASN 86 PRO 87 ALA 88 GLY 89 ALA 90 PRO 91 THR 92 TYR 93 VAL 94 PRO 95 GLY 96 GLU 97 TYR 98 LYS 99 LEU 100 GLY 101 GLU 102 ASP 103 PHE 104 THR 105 TYR 106 SER 107 VAL 108 GLU 109 PHE 110 GLU 111 VAL 112 TYR 113 PRO 114 GLU 115 VAL 116 GLU 117 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1OMS "Structure Determination By Mad: E.Coli Trigger Factor Binding At The Ribosomal Exit Tunnel" 99.15 121 98.28 98.28 2.74e-74 PDB 1P9Y "Ribosome Binding Of E. Coli Trigger Factor Mutant F44l" 100.00 121 99.15 99.15 1.46e-76 PDB 1W26 "Trigger Factor In Complex With The Ribosome Forms A Molecular Cradle For Nascent Proteins" 99.15 432 98.28 98.28 3.44e-71 PDB 1W2B "Trigger Factor Ribosome Binding Domain In Complex With 50s" 100.00 144 100.00 100.00 4.78e-77 PDB 2MLX "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa220-310" 100.00 443 100.00 100.00 2.28e-74 PDB 2MLY "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa1-150" 100.00 443 100.00 100.00 2.28e-74 PDB 2MLZ "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa365-471" 100.00 443 100.00 100.00 2.28e-74 PDB 2VRH "Structure Of The E. Coli Trigger Factor Bound To A Translating Ribosome" 99.15 432 98.28 98.28 3.44e-71 DBJ BAB33913 "trigger factor [Escherichia coli O157:H7 str. Sakai]" 100.00 432 100.00 100.00 2.95e-74 DBJ BAD98926 "trigger factor tag [Expression vector pColdTF]" 100.00 489 100.00 100.00 1.08e-73 DBJ BAE76216 "peptidyl-prolyl cis/trans isomerase [Escherichia coli str. K12 substr. W3110]" 100.00 432 100.00 100.00 2.95e-74 DBJ BAG75986 "trigger factor [Escherichia coli SE11]" 100.00 432 100.00 100.00 3.14e-74 DBJ BAI23810 "peptidyl-prolyl cis/trans isomerase [Escherichia coli O26:H11 str. 11368]" 100.00 432 99.15 99.15 9.81e-74 EMBL CAA35634 "unnamed protein product [Escherichia coli]" 100.00 145 100.00 100.00 4.94e-77 EMBL CAD08906 "trigger factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 432 97.44 99.15 1.09e-72 EMBL CAP74970 "Trigger factor [Escherichia coli LF82]" 100.00 432 100.00 100.00 3.11e-74 EMBL CAQ30908 "trigger factor; a molecular chaperone involved in cell division [Escherichia coli BL21(DE3)]" 100.00 432 100.00 100.00 2.95e-74 EMBL CAQ97312 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli IAI1]" 100.00 432 100.00 100.00 2.95e-74 GB AAA62791 "trigger factor [Escherichia coli]" 100.00 432 100.00 100.00 2.92e-74 GB AAB40192 "trigger factor [Escherichia coli]" 100.00 432 100.00 100.00 2.95e-74 GB AAC73539 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" 100.00 432 100.00 100.00 2.95e-74 GB AAG54786 "trigger factor; a molecular chaperone involved in cell division [Escherichia coli O157:H7 str. EDL933]" 100.00 432 100.00 100.00 2.95e-74 GB AAL19402 "peptidyl-prolyl cis/trans isomerase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 432 97.44 99.15 1.09e-72 PIR AB0558 "trigger factor [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 432 97.44 99.15 1.09e-72 REF NP_308517 "trigger factor [Escherichia coli O157:H7 str. Sakai]" 100.00 432 100.00 100.00 2.95e-74 REF NP_414970 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" 100.00 432 100.00 100.00 2.95e-74 REF NP_455044 "trigger factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 432 97.44 99.15 1.09e-72 REF NP_459443 "trigger factor [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 432 97.44 99.15 1.09e-72 REF NP_706330 "trigger factor [Shigella flexneri 2a str. 301]" 100.00 432 100.00 100.00 2.95e-74 SP A1A8A5 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase" 100.00 429 100.00 100.00 3.77e-74 SP A7ZIJ4 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase" 100.00 432 100.00 100.00 3.14e-74 SP A7ZX94 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase" 100.00 432 100.00 100.00 2.95e-74 SP A9MM24 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase" 100.00 432 97.44 99.15 1.25e-72 SP A9MWX9 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase" 100.00 432 97.44 99.15 1.20e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E._coli_TF-RBD 'E. coli' 562 Bacteria . 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 $E._coli_TF-RBD 'recombinant technology' . Escherichia coli . N/A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N_TF-RBD _Saveframe_category sample _Sample_type solution _Details 'TF-RBD 1-117 in 10mM Tris, 200mM (NH4)2.SO4, pH 7.35, 298K' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E._coli_TF-RBD 0.2 mM '[U-98% 13C; U-98% 15N]' Tris 10 uM 'natural abundance' (NH4)2.SO4 200 mM . H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Cryo TXI' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'Cryo TCI' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C_15N_TF-RBD save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C_15N_TF-RBD save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_TF-RBD save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_TF-RBD save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_TF-RBD save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_TF-RBD save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N_TF-RBD save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C_15N_TF-RBD save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C_15N_TF-RBD save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $13C_15N_TF-RBD save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_TF-RBD save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C_15N_TF-RBD save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C_15N_TF-RBD save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $13C_15N_TF-RBD save_ ####################### # Sample conditions # ####################### save_298K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.35 . 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 water C 13 protons ppm 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.755 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $13C_15N_TF-RBD stop_ _Sample_conditions_label $298K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'E. coli TF-RBD, chain 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 HE H 1.998 0.015 1 2 1 1 MET CE C 16.814 0.15 1 3 2 2 GLN HA H 4.623 0.015 1 4 2 2 GLN HB2 H 2.095 0.015 2 5 2 2 GLN HB3 H 1.959 0.015 2 6 2 2 GLN HE21 H 7.450 0.001 2 7 2 2 GLN HE22 H 6.792 . . 8 2 2 GLN HG2 H 2.319 . . 9 2 2 GLN HG3 H 2.064 . . 10 2 2 GLN C C 174.800 0.15 1 11 2 2 GLN CA C 56.020 0.15 1 12 2 2 GLN CB C 30.260 0.15 1 13 2 2 GLN CD C 180.551 0.15 1 14 2 2 GLN CG C 32.998 0.15 1 15 2 2 GLN NE2 N 112.020 0.020 1 16 3 3 VAL H H 8.249 0.002 1 17 3 3 VAL HA H 4.629 0.015 1 18 3 3 VAL HB H 1.913 0.015 1 19 3 3 VAL HG1 H 0.844 0.015 2 20 3 3 VAL HG2 H 0.858 0.015 2 21 3 3 VAL C C 175.282 0.15 1 22 3 3 VAL CA C 61.721 0.035 1 23 3 3 VAL CB C 34.571 0.15 1 24 3 3 VAL CG1 C 21.543 0.15 2 25 3 3 VAL CG2 C 17.303 0.15 2 26 3 3 VAL N N 122.662 0.003 1 27 4 4 SER H H 8.689 0.003 1 28 4 4 SER HA H 4.782 0.006 1 29 4 4 SER HB2 H 3.732 0.015 2 30 4 4 SER HB3 H 3.732 0.015 2 31 4 4 SER C C 172.894 0.15 1 32 4 4 SER CA C 57.294 0.15 1 33 4 4 SER CB C 65.119 0.15 1 34 4 4 SER N N 121.236 0.001 1 35 5 5 VAL H H 8.785 0.003 1 36 5 5 VAL HA H 4.601 0.002 1 37 5 5 VAL HB H 2.001 0.015 1 38 5 5 VAL HG1 H 0.771 0.015 2 39 5 5 VAL HG2 H 1.056 0.015 2 40 5 5 VAL C C 174.984 . . 41 5 5 VAL CA C 62.201 0.022 1 42 5 5 VAL CB C 33.244 0.15 1 43 5 5 VAL CG1 C 20.173 0.15 2 44 5 5 VAL CG2 C 21.484 0.15 2 45 5 5 VAL N N 125.501 0.003 1 46 6 6 GLU H H 8.890 0.002 1 47 6 6 GLU HA H 4.764 0.009 1 48 6 6 GLU HB2 H 1.926 0.015 2 49 6 6 GLU HB3 H 1.926 . . 50 6 6 GLU HG2 H 2.146 . . 51 6 6 GLU HG3 H 2.146 . . 52 6 6 GLU C C 175.236 0.15 1 53 6 6 GLU CA C 54.496 0.15 1 54 6 6 GLU CB C 33.600 0.15 1 55 6 6 GLU CG C 35.908 0.15 1 56 6 6 GLU N N 126.119 0.005 1 57 7 7 THR H H 8.703 0.003 1 58 7 7 THR HA H 4.403 0.006 1 59 7 7 THR HB H 4.024 0.001 1 60 7 7 THR HG2 H 1.067 0.002 1 61 7 7 THR C C 174.531 0.15 1 62 7 7 THR CA C 62.737 0.15 1 63 7 7 THR CB C 69.810 0.085 1 64 7 7 THR CG2 C 21.040 0.073 1 65 7 7 THR N N 118.419 0.001 1 66 8 8 THR H H 7.683 0.003 1 67 8 8 THR HA H 4.271 0.006 1 68 8 8 THR HB H 4.224 0.015 1 69 8 8 THR HG2 H 0.829 0.015 1 70 8 8 THR C C 173.727 0.15 1 71 8 8 THR CA C 60.375 0.15 1 72 8 8 THR CB C 67.244 0.118 1 73 8 8 THR CG2 C 22.149 0.024 1 74 8 8 THR N N 117.522 0.002 1 75 9 9 GLN H H 8.210 0.003 1 76 9 9 GLN HA H 4.367 0.014 1 77 9 9 GLN HB2 H 2.294 0.015 2 78 9 9 GLN HB3 H 1.951 0.015 2 79 9 9 GLN HE21 H 7.467 0.002 2 80 9 9 GLN HE22 H 6.788 0.003 2 81 9 9 GLN HG2 H 2.268 . . 82 9 9 GLN HG3 H 2.268 . . 83 9 9 GLN C C 176.363 0.15 1 84 9 9 GLN CA C 55.016 0.15 1 85 9 9 GLN CB C 30.624 0.071 1 86 9 9 GLN CD C 180.526 0.15 1 87 9 9 GLN CG C 33.524 0.15 1 88 9 9 GLN N N 119.504 0.004 1 89 9 9 GLN NE2 N 112.083 0.028 1 90 10 10 GLY HA2 H 3.892 0.015 2 91 10 10 GLY HA3 H 3.693 0.015 2 92 10 10 GLY C C 175.200 0.15 1 93 10 10 GLY CA C 47.460 0.15 1 94 11 11 LEU H H 8.974 0.002 1 95 11 11 LEU HA H 4.176 0.015 1 96 11 11 LEU HB2 H 2.041 0.015 2 97 11 11 LEU HB3 H 1.584 0.015 2 98 11 11 LEU HD1 H 0.741 0.015 2 99 11 11 LEU HD2 H 0.942 0.015 2 100 11 11 LEU HG H 1.536 0.004 1 101 11 11 LEU C C 175.807 0.15 1 102 11 11 LEU CA C 55.127 0.15 1 103 11 11 LEU CB C 40.240 0.15 1 104 11 11 LEU CD1 C 22.320 0.15 2 105 11 11 LEU CD2 C 25.679 0.15 2 106 11 11 LEU CG C 34.80 . . 107 11 11 LEU N N 129.129 0.005 1 108 12 12 GLY H H 8.512 0.001 1 109 12 12 GLY HA2 H 3.626 0.015 2 110 12 12 GLY HA3 H 4.166 0.024 2 111 12 12 GLY C C 175.547 0.15 1 112 12 12 GLY CA C 46.165 0.15 1 113 12 12 GLY N N 106.896 0.001 1 114 13 13 ARG H H 8.886 0.004 1 115 13 13 ARG HA H 4.938 0.041 1 116 13 13 ARG HB2 H 0.970 0.015 2 117 13 13 ARG HB3 H 0.327 0.015 2 118 13 13 ARG HD2 H 2.570 . . 119 13 13 ARG HD3 H 2.570 . . 120 13 13 ARG HG2 H 1.312 . . 121 13 13 ARG HG3 H 0.926 . . 122 13 13 ARG C C 174.697 0.15 1 123 13 13 ARG CA C 52.651 0.15 1 124 13 13 ARG CB C 34.279 0.15 1 125 13 13 ARG N N 124.448 0.007 1 126 14 14 ARG H H 8.658 0.003 1 127 14 14 ARG HA H 5.181 0.017 1 128 14 14 ARG HB2 H 1.441 0.015 2 129 14 14 ARG HB3 H 1.441 . . 130 14 14 ARG HD2 H 3.033 . . 131 14 14 ARG HD3 H 3.021 . . 132 14 14 ARG HG2 H 1.399 . . 133 14 14 ARG HG3 H 0.857 . . 134 14 14 ARG C C 175.044 0.15 1 135 14 14 ARG CA C 54.858 0.15 1 136 14 14 ARG CB C 33.895 0.15 1 137 14 14 ARG CD C 41.66 . . 138 14 14 ARG CG C 24.80 . . 139 14 14 ARG N N 120.505 0.001 1 140 15 15 VAL H H 9.267 0.002 1 141 15 15 VAL HA H 5.241 0.033 1 142 15 15 VAL HB H 2.114 0.015 1 143 15 15 VAL HG1 H 1.158 0.015 2 144 15 15 VAL HG2 H 1.054 0.015 2 145 15 15 VAL C C 174.211 0.15 1 146 15 15 VAL CA C 59.732 0.009 1 147 15 15 VAL CB C 34.828 0.188 1 148 15 15 VAL CG1 C 22.573 0.15 2 149 15 15 VAL CG2 C 21.443 0.15 2 150 15 15 VAL N N 126.811 0.004 1 151 16 16 THR H H 8.910 0.015 1 152 16 16 THR HA H 4.750 0.063 1 153 16 16 THR HB H 3.758 0.015 1 154 16 16 THR HG2 H 0.925 0.015 1 155 16 16 THR C C 172.956 0.15 1 156 16 16 THR CA C 62.595 0.15 1 157 16 16 THR CB C 70.214 0.021 1 158 16 16 THR CG2 C 21.026 0.019 1 159 16 16 THR N N 125.143 0.005 1 160 17 17 ILE H H 8.648 0.003 1 161 17 17 ILE HA H 4.640 0.008 1 162 17 17 ILE HB H 0.742 0.003 1 163 17 17 ILE HD1 H 0.876 0.015 1 164 17 17 ILE HG12 H 0.833 0.015 2 165 17 17 ILE HG13 H 0.843 0.015 2 166 17 17 ILE HG2 H 0.859 0.015 1 167 17 17 ILE C C 173.283 0.15 1 168 17 17 ILE CA C 60.320 0.006 1 169 17 17 ILE CB C 41.682 0.055 1 170 17 17 ILE CD1 C 13.810 0.15 1 171 17 17 ILE CG2 C 17.773 0.15 1 172 17 17 ILE N N 129.099 0.006 1 173 18 18 THR H H 8.357 0.003 1 174 18 18 THR HA H 5.302 0.015 1 175 18 18 THR HB H 3.783 0.015 1 176 18 18 THR HG2 H 1.067 0.001 1 177 18 18 THR C C 173.962 0.15 1 178 18 18 THR CA C 61.398 0.15 1 179 18 18 THR CB C 70.970 0.032 1 180 18 18 THR CG2 C 22.063 0.15 1 181 18 18 THR N N 121.479 0.011 1 182 19 19 ILE H H 9.915 0.003 1 183 19 19 ILE HA H 4.343 0.009 1 184 19 19 ILE HB H 2.045 0.001 1 185 19 19 ILE HD1 H 0.947 0.015 1 186 19 19 ILE HG12 H 2.276 0.015 2 187 19 19 ILE HG13 H 2.056 0.015 2 188 19 19 ILE HG2 H 1.109 0.015 1 189 19 19 ILE C C 174.576 0.15 1 190 19 19 ILE CA C 60.326 0.246 1 191 19 19 ILE CB C 40.546 0.053 1 192 19 19 ILE CD1 C 14.538 0.15 1 193 19 19 ILE CG1 C 27.339 0.024 1 194 19 19 ILE CG2 C 18.313 0.15 1 195 19 19 ILE N N 128.109 0.011 1 196 20 20 ALA H H 8.656 0.003 1 197 20 20 ALA HA H 4.263 0.014 1 198 20 20 ALA HB H 1.449 0.076 1 199 20 20 ALA C C 179.370 0.15 1 200 20 20 ALA CA C 52.454 0.15 1 201 20 20 ALA CB C 19.414 0.102 1 202 20 20 ALA N N 129.359 0.008 1 203 21 21 ALA H H 9.349 0.004 1 204 21 21 ALA HA H 4.011 0.015 1 205 21 21 ALA HB H 1.335 0.002 1 206 21 21 ALA C C 180.158 0.15 1 207 21 21 ALA CA C 55.882 0.15 1 208 21 21 ALA CB C 18.831 0.149 1 209 21 21 ALA N N 126.376 0.006 1 210 22 22 ASP H H 8.945 0.001 1 211 22 22 ASP HA H 4.311 0.088 1 212 22 22 ASP HB2 H 2.593 0.015 2 213 22 22 ASP HB3 H 2.593 . . 214 22 22 ASP C C 178.720 0.15 1 215 22 22 ASP CA C 57.574 0.15 1 216 22 22 ASP CB C 40.575 0.15 1 217 22 22 ASP N N 114.992 0.004 1 218 23 23 SER H H 7.514 0.001 1 219 23 23 SER HA H 4.210 0.024 1 220 23 23 SER HB2 H 3.927 0.015 2 221 23 23 SER HB3 H 3.927 0.015 2 222 23 23 SER C C 176.591 0.15 1 223 23 23 SER CA C 61.547 0.15 1 224 23 23 SER CB C 62.788 0.15 1 225 23 23 SER N N 116.254 0.001 1 226 24 24 ILE H H 7.334 0.001 1 227 24 24 ILE HA H 3.435 0.008 1 228 24 24 ILE HB H 2.090 0.003 1 229 24 24 ILE HD1 H 0.913 0.015 1 230 24 24 ILE HG12 H 1.724 . . 231 24 24 ILE HG13 H 1.091 . . 232 24 24 ILE HG2 H 0.677 0.015 1 233 24 24 ILE C C 177.176 0.15 1 234 24 24 ILE CA C 65.312 0.136 1 235 24 24 ILE CB C 38.495 0.018 1 236 24 24 ILE CD1 C 15.053 0.15 1 237 24 24 ILE CG2 C 17.039 0.15 1 238 24 24 ILE N N 122.112 0.002 1 239 25 25 GLU H H 8.216 0.002 1 240 25 25 GLU HA H 3.939 0.015 1 241 25 25 GLU HB2 H 2.089 0.015 2 242 25 25 GLU HB3 H 2.089 . . 243 25 25 GLU HG2 H 2.397 . . 244 25 25 GLU HG3 H 2.397 . . 245 25 25 GLU C C 179.684 0.15 1 246 25 25 GLU CA C 59.418 0.15 1 247 25 25 GLU CB C 28.959 0.15 1 248 25 25 GLU N N 117.451 0.002 1 249 26 26 THR H H 8.210 0.003 1 250 26 26 THR HA H 3.918 0.004 1 251 26 26 THR HB H 4.034 0.133 1 252 26 26 THR HG2 H 1.243 0.015 1 253 26 26 THR C C 176.129 . . 254 26 26 THR CA C 66.958 0.15 1 255 26 26 THR CB C 68.888 0.016 1 256 26 26 THR CG2 C 21.561 0.070 1 257 26 26 THR N N 115.087 0.002 1 258 27 27 ALA H H 7.308 0.003 1 259 27 27 ALA HA H 4.181 0.009 1 260 27 27 ALA HB H 1.530 0.016 1 261 27 27 ALA C C 180.221 0.15 1 262 27 27 ALA CA C 55.331 0.15 1 263 27 27 ALA CB C 18.899 0.067 1 264 27 27 ALA N N 125.173 0.001 1 265 28 28 VAL H H 8.600 0.001 1 266 28 28 VAL HA H 3.423 0.012 1 267 28 28 VAL HB H 2.123 0.014 1 268 28 28 VAL HG1 H 0.922 0.015 2 269 28 28 VAL HG2 H 0.882 . . 270 28 28 VAL C C 177.038 0.15 1 271 28 28 VAL CA C 67.122 0.15 1 272 28 28 VAL CB C 31.694 0.008 1 273 28 28 VAL CG1 C 23.876 0.15 2 274 28 28 VAL CG2 C 20.910 0.15 2 275 28 28 VAL N N 119.939 0.006 1 276 29 29 LYS H H 8.102 0.004 1 277 29 29 LYS HA H 3.843 0.008 1 278 29 29 LYS HB2 H 1.907 0.015 2 279 29 29 LYS HB3 H 1.907 . . 280 29 29 LYS HD2 H 1.589 . . 281 29 29 LYS HD3 H 1.589 . . 282 29 29 LYS HE2 H 2.893 . . 283 29 29 LYS HE3 H 2.893 . . 284 29 29 LYS HG2 H 1.410 . . 285 29 29 LYS HG3 H 1.410 . . 286 29 29 LYS C C 178.813 0.15 1 287 29 29 LYS CA C 60.803 0.15 1 288 29 29 LYS CB C 32.048 0.15 1 289 29 29 LYS CE C 42.152 . . 290 29 29 LYS N N 118.843 0.006 1 291 30 30 SER H H 7.876 0.001 1 292 30 30 SER HA H 4.163 0.009 1 293 30 30 SER HB2 H 3.942 0.015 2 294 30 30 SER HB3 H 3.942 0.015 2 295 30 30 SER C C 176.727 0.15 1 296 30 30 SER CA C 61.559 0.15 1 297 30 30 SER CB C 62.879 0.15 1 298 30 30 SER N N 112.427 0.000 1 299 31 31 GLU H H 7.871 0.002 1 300 31 31 GLU HA H 4.424 0.004 1 301 31 31 GLU HB2 H 1.938 0.015 2 302 31 31 GLU HB3 H 1.861 0.015 2 303 31 31 GLU HG2 H 2.128 . . 304 31 31 GLU HG3 H 2.128 . . 305 31 31 GLU C C 179.052 0.15 1 306 31 31 GLU CA C 57.923 0.15 1 307 31 31 GLU CB C 28.732 0.15 1 308 31 31 GLU N N 121.930 0.005 1 309 32 32 LEU H H 8.645 0.002 1 310 32 32 LEU HA H 3.920 0.016 1 311 32 32 LEU HB2 H 2.000 0.015 2 312 32 32 LEU HB3 H 1.341 0.015 2 313 32 32 LEU HD1 H 0.804 0.015 1 314 32 32 LEU HD2 H 0.690 0.015 1 315 32 32 LEU HG H 0.806 0.015 1 316 32 32 LEU C C 178.700 0.15 1 317 32 32 LEU CA C 58.226 0.057 1 318 32 32 LEU CB C 41.535 0.15 1 319 32 32 LEU CD1 C 26.184 0.15 2 320 32 32 LEU CD2 C 23.521 0.15 2 321 32 32 LEU N N 120.958 0.013 1 322 33 33 VAL H H 7.683 0.002 1 323 33 33 VAL HA H 3.494 0.017 1 324 33 33 VAL HB H 2.206 0.015 1 325 33 33 VAL HG1 H 1.065 0.015 2 326 33 33 VAL HG2 H 0.689 0.225 2 327 33 33 VAL C C 177.958 0.15 1 328 33 33 VAL CA C 67.082 0.15 1 329 33 33 VAL CB C 31.571 0.15 1 330 33 33 VAL CG1 C 22.924 0.15 2 331 33 33 VAL CG2 C 21.664 0.787 2 332 33 33 VAL N N 118.838 0.003 1 333 34 34 ASN H H 7.199 0.003 1 334 34 34 ASN HA H 4.394 0.011 1 335 34 34 ASN HB2 H 2.951 0.015 2 336 34 34 ASN HB3 H 2.815 0.015 2 337 34 34 ASN HD21 H 7.641 0.004 2 338 34 34 ASN HD22 H 6.803 0.014 2 339 34 34 ASN C C 178.359 0.15 1 340 34 34 ASN CA C 56.224 0.15 1 341 34 34 ASN CB C 38.025 0.15 1 342 34 34 ASN CG C 175.753 0.15 1 343 34 34 ASN N N 117.998 0.003 1 344 34 34 ASN ND2 N 113.546 0.009 1 345 35 35 VAL H H 8.432 0.001 1 346 35 35 VAL HA H 3.424 0.023 1 347 35 35 VAL HB H 1.937 0.015 1 348 35 35 VAL HG1 H 0.873 0.015 2 349 35 35 VAL HG2 H 0.873 0.015 2 350 35 35 VAL C C 178.007 0.15 1 351 35 35 VAL CA C 66.383 0.15 1 352 35 35 VAL CB C 31.766 0.15 1 353 35 35 VAL CG1 C 23.633 0.15 2 354 35 35 VAL CG2 C 22.833 0.15 2 355 35 35 VAL N N 121.836 0.001 1 356 36 36 ALA H H 8.296 0.002 1 357 36 36 ALA HA H 3.795 0.015 1 358 36 36 ALA HB H 1.502 0.002 1 359 36 36 ALA C C 178.619 0.15 1 360 36 36 ALA CA C 54.771 0.15 1 361 36 36 ALA CB C 18.852 0.050 1 362 36 36 ALA N N 120.146 0.003 1 363 37 37 LYS H H 7.311 0.002 1 364 37 37 LYS HA H 4.145 0.013 1 365 37 37 LYS HB2 H 1.915 0.015 2 366 37 37 LYS HB3 H 1.915 . . 367 37 37 LYS HD2 H 1.889 . . 368 37 37 LYS HD3 H 1.889 . . 369 37 37 LYS HG2 H 1.742 . . 370 37 37 LYS HG3 H 1.742 . . 371 37 37 LYS C C 177.002 0.15 1 372 37 37 LYS CA C 58.440 0.15 1 373 37 37 LYS CB C 33.190 0.15 1 374 37 37 LYS CG C 30.46 . . 375 37 37 LYS N N 114.087 0.004 1 376 38 38 LYS H H 7.558 0.003 1 377 38 38 LYS HA H 4.387 0.003 1 378 38 38 LYS HB2 H 1.809 0.015 2 379 38 38 LYS HB3 H 1.809 . . 380 38 38 LYS HD2 H 1.803 . . 381 38 38 LYS HD3 H 1.803 . . 382 38 38 LYS HG2 H 1.385 0.015 2 383 38 38 LYS HG3 H 1.385 . . 384 38 38 LYS C C 176.648 0.15 1 385 38 38 LYS CA C 56.491 0.15 1 386 38 38 LYS CB C 34.722 0.15 1 387 38 38 LYS CD C 29.438 0.15 1 388 38 38 LYS CG C 24.944 0.15 1 389 38 38 LYS N N 115.242 0.008 1 390 39 39 VAL H H 7.378 0.002 1 391 39 39 VAL HA H 4.135 0.005 1 392 39 39 VAL HB H 2.026 0.008 1 393 39 39 VAL HG1 H 0.910 0.015 2 394 39 39 VAL HG2 H 0.727 0.015 2 395 39 39 VAL C C 174.488 0.15 1 396 39 39 VAL CA C 62.340 0.15 1 397 39 39 VAL CB C 33.134 0.15 1 398 39 39 VAL CG1 C 20.485 0.15 2 399 39 39 VAL CG2 C 21.332 0.15 2 400 39 39 VAL N N 116.377 0.001 1 401 40 40 ARG H H 8.368 0.003 1 402 40 40 ARG HA H 4.559 0.016 1 403 40 40 ARG HB2 H 1.799 0.015 2 404 40 40 ARG HB3 H 1.638 0.015 2 405 40 40 ARG HD2 H 1.702 . . 406 40 40 ARG HD3 H 1.702 . . 407 40 40 ARG HG2 H 1.640 . . 408 40 40 ARG HG3 H 1.468 . . 409 40 40 ARG C C 174.910 0.15 1 410 40 40 ARG CA C 55.459 0.15 1 411 40 40 ARG CB C 31.547 0.15 1 412 40 40 ARG CG C 27.602 0.15 1 413 40 40 ARG N N 124.369 0.004 1 414 41 41 ILE H H 8.039 0.001 1 415 41 41 ILE HA H 4.343 0.006 1 416 41 41 ILE HB H 1.784 0.015 1 417 41 41 ILE HD1 H 0.830 0.015 1 418 41 41 ILE HG12 H 1.524 0.015 2 419 41 41 ILE HG13 H 1.165 0.015 2 420 41 41 ILE HG2 H 1.033 0.015 1 421 41 41 ILE C C 174.600 0.15 1 422 41 41 ILE CA C 60.082 0.15 1 423 41 41 ILE CB C 40.849 0.008 1 424 41 41 ILE CD1 C 13.719 0.15 1 425 41 41 ILE CG1 C 27.454 0.005 1 426 41 41 ILE CG2 C 17.299 0.15 1 427 41 41 ILE N N 124.099 0.001 1 428 42 42 ASP H H 8.572 0.015 1 429 42 42 ASP HA H 4.331 0.015 1 430 42 42 ASP HB2 H 2.652 0.015 2 431 42 42 ASP HB3 H 2.652 . . 432 42 42 ASP C C 175.951 0.15 1 433 42 42 ASP CA C 56.421 0.15 1 434 42 42 ASP CB C 40.627 0.15 1 435 42 42 ASP N N 124.889 0.003 1 436 43 43 GLY H H 8.467 0.005 1 437 43 43 GLY HA2 H 3.951 0.015 2 438 43 43 GLY HA3 H 3.491 0.015 2 439 43 43 GLY C C 173.793 0.15 1 440 43 43 GLY CA C 44.809 0.15 1 441 43 43 GLY N N 110.148 0.011 1 442 44 44 PHE H H 8.085 0.001 1 443 44 44 PHE HA H 4.742 0.003 1 444 44 44 PHE HB2 H 3.035 0.015 2 445 44 44 PHE HB3 H 2.874 0.015 2 446 44 44 PHE HD1 H 7.265 . . 447 44 44 PHE HD2 H 7.265 . . 448 44 44 PHE C C 175.761 0.15 1 449 44 44 PHE CA C 57.394 0.15 1 450 44 44 PHE CB C 42.310 0.15 1 451 44 44 PHE CD1 C 131.9 . . 452 44 44 PHE CD2 C 131.9 . . 453 44 44 PHE N N 118.593 0.004 1 454 45 45 ARG H H 8.721 0.003 1 455 45 45 ARG HA H 4.296 0.015 1 456 45 45 ARG HB2 H 1.947 0.015 2 457 45 45 ARG HB3 H 1.655 0.015 2 458 45 45 ARG HD2 H 3.004 . . 459 45 45 ARG HD3 H 2.883 . . 460 45 45 ARG HG2 H 1.721 . . 461 45 45 ARG HG3 H 1.721 . . 462 45 45 ARG C C 176.455 0.15 1 463 45 45 ARG CA C 55.989 0.15 1 464 45 45 ARG CB C 30.687 0.15 1 465 45 45 ARG CG C 26.991 0.15 1 466 45 45 ARG N N 122.206 0.008 1 467 46 46 LYS H H 8.635 0.005 1 468 46 46 LYS HA H 4.036 0.015 1 469 46 46 LYS HB2 H 1.752 0.015 2 470 46 46 LYS HB3 H 1.721 . . 471 46 46 LYS HE2 H 3.224 . . 472 46 46 LYS HE3 H 3.224 . . 473 46 46 LYS C C 177.697 0.15 1 474 46 46 LYS CA C 58.228 0.15 1 475 46 46 LYS CB C 32.154 0.15 1 476 46 46 LYS N N 122.686 0.002 1 477 47 47 GLY H H 8.907 0.002 1 478 47 47 GLY HA2 H 4.149 0.012 2 479 47 47 GLY HA3 H 4.008 0.015 2 480 47 47 GLY C C 174.852 0.15 1 481 47 47 GLY CA C 45.765 0.15 1 482 47 47 GLY N N 114.125 0.002 1 483 48 48 LYS H H 8.070 0.015 1 484 48 48 LYS HA H 4.567 0.005 1 485 48 48 LYS HB2 H 2.103 0.015 2 486 48 48 LYS HB3 H 1.742 0.015 2 487 48 48 LYS HD2 H 1.484 . . 488 48 48 LYS HD3 H 1.484 . . 489 48 48 LYS HE2 H 2.952 . . 490 48 48 LYS HE3 H 2.659 . . 491 48 48 LYS HG2 H 1.262 . . 492 48 48 LYS HG3 H 1.262 . . 493 48 48 LYS C C 175.977 0.15 1 494 48 48 LYS CA C 54.390 0.15 1 495 48 48 LYS CB C 32.120 0.15 1 496 48 48 LYS CD C 42.21 . . 497 48 48 LYS CG C 24.422 0.15 1 498 48 48 LYS N N 119.304 0.000 1 499 49 49 VAL H H 8.069 0.001 1 500 49 49 VAL HA H 3.281 0.047 1 501 49 49 VAL HB H 1.837 . . 502 49 49 VAL HG1 H 0.823 0.015 2 503 49 49 VAL HG2 H 0.648 0.015 2 504 49 49 VAL C C 173.678 0.15 1 505 49 49 VAL CA C 59.762 0.15 1 506 49 49 VAL CB C 32.239 0.15 1 507 49 49 VAL CG1 C 22.395 0.15 2 508 49 49 VAL CG2 C 21.392 0.15 2 509 49 49 VAL N N 123.694 0.004 1 510 50 50 PRO HA H 4.100 0.015 1 511 50 50 PRO HB2 H 1.596 0.015 2 512 50 50 PRO HB3 H 1.303 0.015 2 513 50 50 PRO HG2 H 3.021 0.015 2 514 50 50 PRO HG3 H 2.924 0.015 2 515 50 50 PRO CA C 57.967 0.15 1 516 50 50 PRO CB C 31.035 0.15 1 517 51 51 MET HA H 4.295 0.015 1 518 51 51 MET HB2 H 2.376 0.015 2 519 51 51 MET HB3 H 1.882 0.015 2 520 51 51 MET HE H 1.938 0.015 1 521 51 51 MET HG2 H 2.599 . . 522 51 51 MET C C 178.200 0.15 1 523 51 51 MET CA C 62.70 . . 524 51 51 MET CB C 32.650 0.15 1 525 51 51 MET CE C 16.118 0.15 1 526 52 52 ASN H H 8.829 0.003 1 527 52 52 ASN HA H 4.377 0.015 1 528 52 52 ASN HB2 H 2.759 0.015 2 529 52 52 ASN HB3 H 2.759 . . 530 52 52 ASN HD21 H 7.621 . . 531 52 52 ASN HD22 H 7.121 0.379 2 532 52 52 ASN C C 177.634 0.15 1 533 52 52 ASN CA C 56.866 0.15 1 534 52 52 ASN CB C 36.510 0.15 1 535 52 52 ASN CG C 176.684 0.15 1 536 52 52 ASN N N 123.452 0.001 1 537 52 52 ASN ND2 N 113.704 0.000 1 538 53 53 ILE H H 7.162 0.003 1 539 53 53 ILE HA H 3.839 0.008 1 540 53 53 ILE HB H 1.823 0.015 1 541 53 53 ILE HD1 H 0.806 0.015 1 542 53 53 ILE HG12 H 0.818 0.015 2 543 53 53 ILE HG13 H 0.818 0.015 2 544 53 53 ILE HG2 H 0.742 0.015 1 545 53 53 ILE C C 177.737 0.15 1 546 53 53 ILE CA C 63.379 0.035 1 547 53 53 ILE CB C 36.955 0.053 1 548 53 53 ILE CD1 C 11.689 0.15 1 549 53 53 ILE CG2 C 16.924 0.15 1 550 53 53 ILE N N 121.581 0.002 1 551 54 54 VAL H H 7.494 0.005 1 552 54 54 VAL HA H 3.470 0.015 1 553 54 54 VAL HB H 2.300 0.015 1 554 54 54 VAL HG1 H 0.903 0.015 2 555 54 54 VAL HG2 H 0.901 0.015 2 556 54 54 VAL C C 177.942 0.15 1 557 54 54 VAL CA C 67.328 0.021 1 558 54 54 VAL CB C 31.351 0.15 1 559 54 54 VAL CG1 C 21.770 0.15 2 560 54 54 VAL CG2 C 21.177 0.15 2 561 54 54 VAL N N 120.799 0.029 1 562 55 55 ALA H H 8.864 0.001 1 563 55 55 ALA HA H 3.888 0.001 1 564 55 55 ALA HB H 1.425 0.008 1 565 55 55 ALA C C 180.416 0.15 1 566 55 55 ALA CA C 55.490 0.15 1 567 55 55 ALA CB C 17.841 0.036 1 568 55 55 ALA N N 120.738 0.002 1 569 56 56 GLN H H 7.666 0.004 1 570 56 56 GLN HA H 4.060 0.008 1 571 56 56 GLN HB2 H 2.208 0.015 2 572 56 56 GLN HB3 H 2.208 . . 573 56 56 GLN HE21 H 7.383 0.015 2 574 56 56 GLN HE22 H 6.774 0.008 2 575 56 56 GLN HG2 H 2.542 . . 576 56 56 GLN HG3 H 2.345 . . 577 56 56 GLN C C 178.102 0.15 1 578 56 56 GLN CA C 59.319 0.15 1 579 56 56 GLN CB C 28.774 0.004 1 580 56 56 GLN CD C 179.982 0.15 1 581 56 56 GLN CG C 33.734 0.15 1 582 56 56 GLN N N 118.538 0.004 1 583 56 56 GLN NE2 N 111.157 0.003 1 584 57 57 ARG H H 7.997 0.015 1 585 57 57 ARG HA H 4.086 0.001 1 586 57 57 ARG HB2 H 1.590 0.015 2 587 57 57 ARG HB3 H 1.305 0.015 2 588 57 57 ARG HD2 H 3.245 . . 589 57 57 ARG HD3 H 2.945 . . 590 57 57 ARG HG2 H 1.530 . . 591 57 57 ARG HG3 H 1.530 . . 592 57 57 ARG C C 177.952 0.15 1 593 57 57 ARG CA C 57.953 0.15 1 594 57 57 ARG CB C 30.973 0.15 1 595 57 57 ARG CD C 42.83 . . 596 57 57 ARG N N 116.604 0.006 1 597 58 58 TYR H H 8.605 0.001 1 598 58 58 TYR HA H 4.702 0.009 1 599 58 58 TYR HB2 H 3.251 0.015 2 600 58 58 TYR HB3 H 2.577 0.015 2 601 58 58 TYR HD1 H 7.183 . . 602 58 58 TYR HD2 H 7.183 . . 603 58 58 TYR C C 175.879 0.15 1 604 58 58 TYR CA C 58.937 0.15 1 605 58 58 TYR CB C 39.483 0.15 1 606 58 58 TYR CD1 C 133.3 . . 607 58 58 TYR CD2 C 133.3 . . 608 58 58 TYR N N 114.171 0.010 1 609 59 59 GLY H H 8.139 0.001 1 610 59 59 GLY HA2 H 4.203 0.005 2 611 59 59 GLY HA3 H 3.564 0.015 2 612 59 59 GLY C C 175.178 0.15 1 613 59 59 GLY CA C 48.730 0.15 1 614 59 59 GLY N N 109.072 0.001 1 615 60 60 ALA H H 8.511 0.015 1 616 60 60 ALA HA H 4.130 0.015 1 617 60 60 ALA HB H 1.418 0.001 1 618 60 60 ALA C C 180.316 0.15 1 619 60 60 ALA CA C 55.570 0.15 1 620 60 60 ALA CB C 17.878 0.15 1 621 60 60 ALA N N 123.010 0.007 1 622 61 61 SER H H 8.053 0.015 1 623 61 61 SER HA H 4.178 0.013 1 624 61 61 SER HB2 H 3.989 0.015 2 625 61 61 SER HB3 H 3.989 0.015 2 626 61 61 SER C C 176.900 0.15 1 627 61 61 SER CA C 61.153 0.15 1 628 61 61 SER CB C 62.631 0.15 1 629 61 61 SER N N 115.237 0.006 1 630 62 62 VAL H H 8.386 0.002 1 631 62 62 VAL HA H 3.868 0.009 1 632 62 62 VAL HB H 2.086 0.015 1 633 62 62 VAL HG1 H 1.071 0.015 2 634 62 62 VAL HG2 H 0.913 0.015 2 635 62 62 VAL C C 177.682 0.15 1 636 62 62 VAL CA C 66.058 0.015 1 637 62 62 VAL CB C 31.531 0.15 1 638 62 62 VAL CG1 C 23.823 0.15 2 639 62 62 VAL CG2 C 22.809 0.15 2 640 62 62 VAL N N 122.508 0.002 1 641 63 63 ARG H H 8.279 0.003 1 642 63 63 ARG HA H 3.589 0.015 1 643 63 63 ARG HB2 H 1.806 0.015 2 644 63 63 ARG HB3 H 1.736 0.015 2 645 63 63 ARG HD2 H 3.609 . . 646 63 63 ARG HD3 H 3.609 . . 647 63 63 ARG HG2 H 1.768 . . 648 63 63 ARG HG3 H 1.276 . . 649 63 63 ARG C C 176.996 0.15 1 650 63 63 ARG CA C 60.754 0.15 1 651 63 63 ARG CB C 29.660 0.15 1 652 63 63 ARG N N 118.575 0.003 1 653 64 64 GLN H H 7.444 0.015 1 654 64 64 GLN HA H 3.765 0.035 1 655 64 64 GLN HB2 H 2.117 0.015 2 656 64 64 GLN HB3 H 2.117 . . 657 64 64 GLN HE21 H 7.494 0.001 2 658 64 64 GLN HE22 H 6.697 0.001 2 659 64 64 GLN HG2 H 2.378 . . 660 64 64 GLN HG3 H 2.105 . . 661 64 64 GLN C C 178.609 0.15 1 662 64 64 GLN CA C 59.246 0.15 1 663 64 64 GLN CB C 28.267 0.075 1 664 64 64 GLN CD C 180.159 0.15 1 665 64 64 GLN CG C 33.613 0.15 1 666 64 64 GLN N N 116.169 0.007 1 667 64 64 GLN NE2 N 111.784 0.021 1 668 65 65 ASP H H 7.847 0.002 1 669 65 65 ASP HA H 4.310 0.006 1 670 65 65 ASP HB2 H 2.838 0.015 2 671 65 65 ASP HB3 H 2.679 0.015 2 672 65 65 ASP C C 179.189 0.15 1 673 65 65 ASP CA C 57.591 0.15 1 674 65 65 ASP CB C 40.241 0.15 1 675 65 65 ASP N N 121.702 0.002 1 676 66 66 VAL H H 8.719 0.003 1 677 66 66 VAL HA H 3.693 0.015 1 678 66 66 VAL HB H 1.984 0.015 1 679 66 66 VAL HG1 H 0.909 0.015 2 680 66 66 VAL C C 177.925 0.15 1 681 66 66 VAL CA C 65.855 0.001 1 682 66 66 VAL CB C 31.450 0.15 1 683 66 66 VAL CG1 C 23.217 0.15 2 684 66 66 VAL CG2 C 22.180 0.15 2 685 66 66 VAL N N 121.633 0.007 1 686 67 67 LEU H H 8.262 0.004 1 687 67 67 LEU HA H 3.598 0.015 1 688 67 67 LEU HB2 H 1.478 0.015 2 689 67 67 LEU HB3 H 0.912 0.006 2 690 67 67 LEU HD1 H 0.027 0.015 2 691 67 67 LEU HD2 H -0.138 0.015 2 692 67 67 LEU HG H 1.183 0.002 1 693 67 67 LEU C C 178.974 0.15 1 694 67 67 LEU CA C 58.357 0.033 1 695 67 67 LEU CB C 41.191 0.15 1 696 67 67 LEU CD1 C 24.061 0.15 2 697 67 67 LEU CD2 C 22.253 0.15 2 698 67 67 LEU CG C 26.407 0.15 1 699 67 67 LEU N N 119.724 0.006 1 700 68 68 GLY H H 7.628 0.004 1 701 68 68 GLY HA2 H 3.482 0.015 2 702 68 68 GLY HA3 H 3.482 . . 703 68 68 GLY C C 176.280 0.15 1 704 68 68 GLY CA C 47.590 0.15 1 705 68 68 GLY N N 104.878 0.009 1 706 69 69 ASP H H 7.707 0.003 1 707 69 69 ASP HA H 4.362 0.008 1 708 69 69 ASP HB2 H 2.704 0.015 2 709 69 69 ASP HB3 H 2.704 . . 710 69 69 ASP C C 178.393 0.15 1 711 69 69 ASP CA C 57.491 0.15 1 712 69 69 ASP CB C 41.592 0.15 1 713 69 69 ASP N N 123.081 0.002 1 714 70 70 LEU H H 8.933 0.002 1 715 70 70 LEU HA H 3.969 0.015 1 716 70 70 LEU HB2 H 1.408 0.283 2 717 70 70 LEU HB3 H 1.202 0.015 2 718 70 70 LEU HD1 H 0.672 0.015 2 719 70 70 LEU HD2 H 0.730 0.015 2 720 70 70 LEU HG H 1.873 0.015 1 721 70 70 LEU C C 181.076 0.15 1 722 70 70 LEU CA C 57.945 0.15 1 723 70 70 LEU CB C 41.830 0.15 1 724 70 70 LEU CD1 C 26.777 0.15 2 725 70 70 LEU CD2 C 22.500 0.15 2 726 70 70 LEU N N 118.539 0.001 1 727 71 71 MET H H 8.710 0.003 1 728 71 71 MET HA H 3.925 0.015 1 729 71 71 MET HB2 H 1.998 . . 730 71 71 MET HB3 H 1.786 . . 731 71 71 MET HE H 1.800 0.015 1 732 71 71 MET HG2 H 2.511 . . 733 71 71 MET HG3 H 2.451 . . 734 71 71 MET C C 180.087 0.15 1 735 71 71 MET CA C 59.011 0.15 1 736 71 71 MET CB C 34.908 0.15 1 737 71 71 MET CE C 16.308 0.15 1 738 71 71 MET N N 120.144 0.004 1 739 72 72 SER H H 7.443 0.001 1 740 72 72 SER HA H 5.029 0.016 1 741 72 72 SER HB2 H 3.960 0.015 2 742 72 72 SER HB3 H 3.960 0.015 2 743 72 72 SER C C 176.500 0.15 1 744 72 72 SER CA C 60.666 0.15 1 745 72 72 SER CB C 62.915 0.15 1 746 72 72 SER N N 115.816 0.008 1 747 73 73 ARG H H 8.631 0.004 1 748 73 73 ARG HA H 3.957 0.028 1 749 73 73 ARG HB2 H 1.849 0.015 2 750 73 73 ARG HB3 H 1.849 . . 751 73 73 ARG HD2 H 3.282 . . 752 73 73 ARG HD3 H 3.037 . . 753 73 73 ARG HG2 H 1.825 . . 754 73 73 ARG HG3 H 1.825 . . 755 73 73 ARG C C 179.077 0.15 1 756 73 73 ARG CA C 59.937 0.15 1 757 73 73 ARG CB C 30.715 0.15 1 758 73 73 ARG CD C 43.65 . . 759 73 73 ARG N N 121.124 0.020 1 760 74 74 ASN H H 8.340 0.002 1 761 74 74 ASN HA H 4.510 0.004 1 762 74 74 ASN HB2 H 2.616 0.015 2 763 74 74 ASN HB3 H 2.607 . . 764 74 74 ASN C C 177.197 0.15 1 765 74 74 ASN CA C 57.157 0.15 1 766 74 74 ASN CB C 39.646 0.15 1 767 74 74 ASN N N 113.857 0.002 1 768 75 75 PHE H H 7.738 0.004 1 769 75 75 PHE HA H 4.390 0.019 1 770 75 75 PHE HB2 H 3.719 . . 771 75 75 PHE HB3 H 3.436 . . 772 75 75 PHE HD1 H 7.116 . . 773 75 75 PHE HD2 H 7.116 . . 774 75 75 PHE HE1 H 6.618 . . 775 75 75 PHE HE2 H 6.618 . . 776 75 75 PHE C C 175.277 0.15 1 777 75 75 PHE CA C 61.158 0.15 1 778 75 75 PHE CB C 39.900 0.15 1 779 75 75 PHE CD1 C 133.4 . . 780 75 75 PHE CD2 C 133.4 . . 781 75 75 PHE CE1 C 118.0 . . 782 75 75 PHE CE2 C 118.0 . . 783 75 75 PHE N N 121.762 0.005 1 784 76 76 ILE H H 8.218 0.001 1 785 76 76 ILE HA H 3.330 0.015 1 786 76 76 ILE HB H 1.948 0.001 1 787 76 76 ILE HD1 H 0.896 0.015 1 788 76 76 ILE HG12 H 0.868 0.015 2 789 76 76 ILE HG13 H 0.891 0.015 2 790 76 76 ILE HG2 H 0.877 0.015 1 791 76 76 ILE C C 177.637 0.15 1 792 76 76 ILE CA C 63.786 0.067 1 793 76 76 ILE CB C 36.946 0.007 1 794 76 76 ILE CD1 C 17.496 0.15 1 795 76 76 ILE CG2 C 17.496 0.15 1 796 76 76 ILE N N 119.891 0.016 1 797 77 77 ASP H H 7.692 0.002 1 798 77 77 ASP HA H 4.300 . . 799 77 77 ASP HB2 H 2.650 0.015 2 800 77 77 ASP HB3 H 2.650 . . 801 77 77 ASP C C 178.336 0.15 1 802 77 77 ASP CA C 57.752 0.15 1 803 77 77 ASP CB C 41.228 0.15 1 804 77 77 ASP N N 116.625 0.006 1 805 78 78 ALA H H 7.513 0.008 1 806 78 78 ALA HA H 4.195 0.046 1 807 78 78 ALA HB H 1.459 0.005 1 808 78 78 ALA C C 179.637 0.15 1 809 78 78 ALA CA C 55.283 0.15 1 810 78 78 ALA CB C 18.658 0.069 1 811 78 78 ALA N N 120.884 0.005 1 812 79 79 ILE H H 7.955 0.015 1 813 79 79 ILE HA H 3.728 0.006 1 814 79 79 ILE HB H 1.946 0.009 1 815 79 79 ILE HD1 H 0.357 0.015 1 816 79 79 ILE HG12 H 1.059 0.015 2 817 79 79 ILE HG13 H 0.851 0.015 2 818 79 79 ILE HG2 H 0.300 0.015 1 819 79 79 ILE C C 178.800 0.15 1 820 79 79 ILE CA C 64.996 0.15 1 821 79 79 ILE CB C 36.317 0.15 1 822 79 79 ILE CD1 C 13.533 0.15 1 823 79 79 ILE CG2 C 19.121 0.15 1 824 79 79 ILE N N 113.318 0.002 1 825 80 80 ILE H H 7.856 0.015 1 826 80 80 ILE HA H 4.270 0.012 1 827 80 80 ILE HB H 1.906 0.015 2 828 80 80 ILE HD1 H 0.781 0.015 1 829 80 80 ILE HG12 H 1.907 0.015 1 830 80 80 ILE HG13 H 1.715 0.015 2 831 80 80 ILE HG2 H 1.100 0.015 1 832 80 80 ILE C C 179.796 0.149 1 833 80 80 ILE CA C 64.547 0.15 1 834 80 80 ILE CB C 37.728 0.15 1 835 80 80 ILE CD1 C 13.340 0.15 1 836 80 80 ILE N N 122.406 0.011 1 837 81 81 LYS H H 7.813 0.002 1 838 81 81 LYS HA H 4.001 0.015 1 839 81 81 LYS HB2 H 1.916 0.015 2 840 81 81 LYS HB3 H 1.916 . . 841 81 81 LYS HG2 H 1.457 . . 842 81 81 LYS HG3 H 1.457 . . 843 81 81 LYS C C 178.402 0.15 1 844 81 81 LYS CA C 59.437 0.15 1 845 81 81 LYS CB C 32.683 0.15 1 846 81 81 LYS N N 121.421 0.051 1 847 82 82 GLU H H 7.986 0.001 1 848 82 82 GLU HA H 4.200 0.015 1 849 82 82 GLU HB2 H 1.645 . . 850 82 82 GLU HB3 H 1.442 . . 851 82 82 GLU HG2 H 2.296 . . 852 82 82 GLU HG3 H 2.100 . . 853 82 82 GLU C C 175.041 0.15 1 854 82 82 GLU CA C 55.934 0.15 1 855 82 82 GLU CB C 30.056 0.15 1 856 82 82 GLU N N 114.735 0.008 1 857 83 83 LYS H H 7.704 0.004 1 858 83 83 LYS HA H 3.891 0.015 1 859 83 83 LYS HB2 H 2.075 0.015 2 860 83 83 LYS HB3 H 1.843 0.015 2 861 83 83 LYS HD2 H 2.286 . . 862 83 83 LYS HD3 H 2.286 . . 863 83 83 LYS HG2 H 1.365 . . 864 83 83 LYS HG3 H 1.365 . . 865 83 83 LYS C C 175.300 0.15 1 866 83 83 LYS CA C 57.240 0.15 1 867 83 83 LYS CB C 28.800 0.15 1 868 83 83 LYS N N 117.038 0.032 1 869 84 84 ILE H H 7.936 0.015 1 870 84 84 ILE HA H 4.182 0.020 1 871 84 84 ILE HB H 1.439 0.002 1 872 84 84 ILE HG12 H 1.654 0.015 2 873 84 84 ILE HG13 H 1.417 0.015 2 874 84 84 ILE HG2 H 0.887 0.015 1 875 84 84 ILE C C 174.024 0.15 1 876 84 84 ILE CA C 60.703 0.179 1 877 84 84 ILE CB C 40.596 0.003 1 878 84 84 ILE CG1 C 27.322 0.027 1 879 84 84 ILE CG2 C 18.063 0.15 1 880 84 84 ILE N N 119.145 0.003 1 881 85 85 ASN H H 8.642 0.002 1 882 85 85 ASN HA H 5.250 0.016 1 883 85 85 ASN HB2 H 2.882 . . 884 85 85 ASN HB3 H 2.653 . . 885 85 85 ASN HD21 H 7.548 0.015 2 886 85 85 ASN HD22 H 6.774 0.004 2 887 85 85 ASN C C 171.942 0.15 1 888 85 85 ASN CA C 49.906 0.15 1 889 85 85 ASN CB C 40.005 0.15 1 890 85 85 ASN N N 124.253 0.004 1 891 85 85 ASN ND2 N 112.659 0.005 1 892 86 86 PRO C C 175.900 0.15 1 893 86 86 PRO CA C 62.960 0.15 1 894 86 86 PRO CB C 32.400 0.15 1 895 87 87 ALA H H 9.201 0.015 1 896 87 87 ALA HA H 4.052 0.015 1 897 87 87 ALA HB H 0.502 0.004 1 898 87 87 ALA C C 177.053 0.15 1 899 87 87 ALA CA C 51.75 0.15 1 900 87 87 ALA CB C 18.741 0.15 1 901 87 87 ALA N N 125.578 0.000 1 902 88 88 GLY H H 7.549 0.002 1 903 88 88 GLY HA2 H 3.976 0.049 2 904 88 88 GLY HA3 H 3.976 0.049 2 905 88 88 GLY C C 172.557 0.15 1 906 88 88 GLY CA C 44.516 0.15 1 907 88 88 GLY N N 107.129 0.002 1 908 89 89 ALA H H 8.409 0.002 1 909 89 89 ALA HA H 3.851 . . 910 89 89 ALA HB H 1.375 0.015 1 911 89 89 ALA C C 176.279 0.15 1 912 89 89 ALA CA C 50.085 0.15 1 913 89 89 ALA CB C 18.405 0.006 1 914 89 89 ALA N N 123.990 0.013 1 915 90 90 PRO HA H 4.677 0.015 1 916 90 90 PRO HB2 H 1.472 0.015 2 917 90 90 PRO HB3 H 1.049 0.015 2 918 90 90 PRO HD2 H 3.124 . . 919 90 90 PRO HD3 H 3.124 . . 920 90 90 PRO HG2 H 1.983 . . 921 90 90 PRO HG3 H 1.777 . . 922 90 90 PRO C C 175.800 0.15 1 923 90 90 PRO CA C 62.360 0.15 1 924 90 90 PRO CB C 32.980 0.15 1 925 91 91 THR H H 8.842 0.003 1 926 91 91 THR HA H 4.484 0.003 1 927 91 91 THR HB H 3.998 0.006 1 928 91 91 THR HG2 H 1.129 0.002 1 929 91 91 THR C C 173.282 0.15 1 930 91 91 THR CA C 62.287 0.15 1 931 91 91 THR CB C 70.625 0.084 1 932 91 91 THR CG2 C 21.146 0.15 1 933 91 91 THR N N 117.722 0.004 1 934 92 92 TYR H H 9.067 0.001 1 935 92 92 TYR HA H 4.599 0.019 1 936 92 92 TYR HB2 H 3.003 0.015 2 937 92 92 TYR HB3 H 2.728 0.015 2 938 92 92 TYR HD1 H 7.057 . . 939 92 92 TYR HD2 H 7.057 . . 940 92 92 TYR HE1 H 6.611 . . 941 92 92 TYR HE2 H 6.611 . . 942 92 92 TYR C C 176.017 0.15 1 943 92 92 TYR CA C 59.422 0.15 1 944 92 92 TYR CB C 39.583 0.15 1 945 92 92 TYR CD1 C 133.2 . . 946 92 92 TYR CD2 C 133.2 . . 947 92 92 TYR CE1 C 117.4 . . 948 92 92 TYR CE2 C 117.4 . . 949 92 92 TYR N N 126.705 0.003 1 950 93 93 VAL H H 9.505 0.001 1 951 93 93 VAL HA H 4.537 0.022 1 952 93 93 VAL HB H 2.155 . . 953 93 93 VAL HG1 H 0.832 0.015 2 954 93 93 VAL HG2 H 0.725 0.015 2 955 93 93 VAL CA C 59.532 0.15 1 956 93 93 VAL CB C 31.375 0.15 1 957 93 93 VAL CG1 C 21.971 0.15 2 958 93 93 VAL CG2 C 19.180 0.15 2 959 93 93 VAL N N 124.629 0.003 1 960 94 94 PRO HA H 4.606 0.015 1 961 94 94 PRO HB2 H 2.471 0.015 1 962 94 94 PRO HB3 H 2.471 . . 963 94 94 PRO HD2 H 3.651 . . 964 94 94 PRO HD3 H 3.527 . . 965 94 94 PRO C C 177.400 0.15 1 966 94 94 PRO CA C 62.360 0.15 1 967 94 94 PRO CB C 33.130 0.15 1 968 95 95 GLY H H 6.822 0.001 1 969 95 95 GLY HA2 H 4.396 0.015 2 970 95 95 GLY HA3 H 3.791 0.015 2 971 95 95 GLY C C 172.506 0.15 1 972 95 95 GLY CA C 44.305 0.15 1 973 95 95 GLY N N 109.042 0.002 1 974 96 96 GLU H H 8.383 0.002 1 975 96 96 GLU HA H 4.385 0.008 1 976 96 96 GLU HB2 H 1.944 0.015 2 977 96 96 GLU HB3 H 1.944 . . 978 96 96 GLU C C 176.315 0.15 1 979 96 96 GLU CA C 56.346 0.15 1 980 96 96 GLU CB C 30.370 0.15 1 981 96 96 GLU CG C 36.245 0.15 1 982 96 96 GLU N N 119.643 0.003 1 983 97 97 TYR H H 8.908 0.001 1 984 97 97 TYR HA H 5.050 0.017 1 985 97 97 TYR HB2 H 2.806 0.015 2 986 97 97 TYR HB3 H 2.806 . . 987 97 97 TYR HD1 H 6.912 . . 988 97 97 TYR HD2 H 6.912 . . 989 97 97 TYR HE1 H 7.242 . . 990 97 97 TYR HE2 H 7.242 . . 991 97 97 TYR C C 174.273 0.15 1 992 97 97 TYR CA C 57.973 0.15 1 993 97 97 TYR CB C 39.002 0.15 1 994 97 97 TYR CD1 C 119.7 . . 995 97 97 TYR CD2 C 119.7 . . 996 97 97 TYR CE1 C 132.1 . . 997 97 97 TYR CE2 C 132.1 . . 998 97 97 TYR N N 127.003 0.000 1 999 98 98 LYS H H 8.347 0.003 1 1000 98 98 LYS HA H 4.098 0.001 1 1001 98 98 LYS HB2 H 1.495 0.015 2 1002 98 98 LYS HB3 H 1.388 0.015 2 1003 98 98 LYS HG2 H 2.246 . . 1004 98 98 LYS HG3 H 1.983 . . 1005 98 98 LYS C C 173.932 0.15 1 1006 98 98 LYS CA C 54.487 0.15 1 1007 98 98 LYS CB C 34.278 0.15 1 1008 98 98 LYS CG C 24.33 . . 1009 98 98 LYS N N 131.046 0.006 1 1010 99 99 LEU H H 7.945 0.001 1 1011 99 99 LEU HA H 3.777 0.034 1 1012 99 99 LEU HB2 H 1.510 0.002 2 1013 99 99 LEU HB3 H 1.512 . . 1014 99 99 LEU HD1 H 0.907 0.023 2 1015 99 99 LEU HD2 H 0.854 0.006 2 1016 99 99 LEU HG H 1.902 0.015 1 1017 99 99 LEU C C 178.011 0.15 1 1018 99 99 LEU CA C 57.049 0.027 1 1019 99 99 LEU CB C 41.754 0.011 1 1020 99 99 LEU CD1 C 24.367 0.15 2 1021 99 99 LEU CD2 C 16.975 0.15 2 1022 99 99 LEU CG C 24.326 0.15 1 1023 99 99 LEU N N 124.596 0.002 1 1024 100 100 GLY H H 8.231 0.004 1 1025 100 100 GLY HA2 H 4.166 0.006 2 1026 100 100 GLY HA3 H 3.675 0.015 2 1027 100 100 GLY C C 173.387 0.15 1 1028 100 100 GLY CA C 45.289 0.15 1 1029 100 100 GLY N N 113.155 0.006 1 1030 101 101 GLU H H 7.853 0.003 1 1031 101 101 GLU HA H 4.721 0.020 1 1032 101 101 GLU HB2 H 2.251 0.015 2 1033 101 101 GLU HB3 H 1.930 0.015 2 1034 101 101 GLU C C 176.400 0.15 1 1035 101 101 GLU CA C 54.589 0.15 1 1036 101 101 GLU CB C 31.802 0.15 1 1037 101 101 GLU CG C 35.643 0.15 1 1038 101 101 GLU N N 119.119 0.007 1 1039 102 102 ASP H H 8.633 0.003 1 1040 102 102 ASP HA H 4.608 0.001 1 1041 102 102 ASP HB2 H 2.562 0.015 2 1042 102 102 ASP HB3 H 2.562 . . 1043 102 102 ASP C C 175.748 0.15 1 1044 102 102 ASP CA C 55.219 0.15 1 1045 102 102 ASP CB C 40.878 0.15 1 1046 102 102 ASP N N 121.891 0.004 1 1047 103 103 PHE H H 8.906 0.002 1 1048 103 103 PHE HA H 5.246 0.013 1 1049 103 103 PHE HB2 H 3.187 0.015 2 1050 103 103 PHE HB3 H 2.915 0.015 2 1051 103 103 PHE HD1 H 7.262 . . 1052 103 103 PHE HD2 H 7.262 . . 1053 103 103 PHE HE1 H 6.770 . . 1054 103 103 PHE HE2 H 6.770 . . 1055 103 103 PHE C C 173.100 0.15 1 1056 103 103 PHE CA C 56.833 0.15 1 1057 103 103 PHE CB C 43.662 0.15 1 1058 103 103 PHE CD1 C 138.7 . . 1059 103 103 PHE CD2 C 138.7 . . 1060 103 103 PHE CE1 C 118.2 . . 1061 103 103 PHE CE2 C 118.2 . . 1062 103 103 PHE N N 123.285 0.004 1 1063 104 104 THR H H 8.406 0.001 1 1064 104 104 THR HA H 5.439 0.025 1 1065 104 104 THR HB H 3.646 0.005 1 1066 104 104 THR HG2 H 0.956 0.001 1 1067 104 104 THR C C 171.746 0.15 1 1068 104 104 THR CA C 61.566 0.15 1 1069 104 104 THR CB C 70.546 0.025 1 1070 104 104 THR CG2 C 21.780 0.061 1 1071 104 104 THR N N 126.243 0.003 1 1072 105 105 TYR H H 8.904 0.002 1 1073 105 105 TYR HA H 4.858 0.016 1 1074 105 105 TYR HB2 H 2.984 0.015 2 1075 105 105 TYR HB3 H 2.801 0.015 2 1076 105 105 TYR HD1 H 6.944 . . 1077 105 105 TYR HD2 H 6.944 . . 1078 105 105 TYR HE1 H 6.621 . . 1079 105 105 TYR HE2 H 6.621 . . 1080 105 105 TYR C C 171.376 0.15 1 1081 105 105 TYR CA C 54.847 0.15 1 1082 105 105 TYR CB C 42.132 0.15 1 1083 105 105 TYR CD1 C 133.1 . . 1084 105 105 TYR CD2 C 133.1 . . 1085 105 105 TYR CE1 C 117.7 . . 1086 105 105 TYR CE2 C 117.7 . . 1087 105 105 TYR N N 122.194 0.004 1 1088 106 106 SER H H 8.130 0.001 1 1089 106 106 SER HA H 5.753 0.006 1 1090 106 106 SER HB2 H 3.664 . . 1091 106 106 SER HB3 H 3.664 . . 1092 106 106 SER C C 172.268 0.15 1 1093 106 106 SER CA C 56.559 0.15 1 1094 106 106 SER CB C 67.211 0.15 1 1095 106 106 SER N N 112.208 0.001 1 1096 107 107 VAL H H 9.037 0.015 1 1097 107 107 VAL HA H 4.663 0.057 1 1098 107 107 VAL HB H 1.519 0.017 1 1099 107 107 VAL HG1 H 0.609 0.015 2 1100 107 107 VAL HG2 H -0.518 0.015 2 1101 107 107 VAL C C 175.266 0.15 1 1102 107 107 VAL CA C 60.708 0.15 1 1103 107 107 VAL CB C 34.524 0.203 1 1104 107 107 VAL CG1 C 22.454 0.15 2 1105 107 107 VAL CG2 C 22.021 0.15 2 1106 107 107 VAL N N 121.772 0.002 1 1107 108 108 GLU H H 8.971 0.001 1 1108 108 108 GLU HA H 5.203 0.003 1 1109 108 108 GLU HB2 H 2.035 0.015 2 1110 108 108 GLU HB3 H 1.806 0.015 2 1111 108 108 GLU HG2 H 2.111 . . 1112 108 108 GLU HG3 H 2.111 . . 1113 108 108 GLU C C 175.213 0.259 1 1114 108 108 GLU CA C 54.809 0.15 1 1115 108 108 GLU CB C 32.238 0.15 1 1116 108 108 GLU N N 125.633 0.004 1 1117 109 109 PHE H H 7.865 0.002 1 1118 109 109 PHE HA H 4.953 0.015 1 1119 109 109 PHE HB2 H 3.097 0.015 2 1120 109 109 PHE HB3 H 3.097 . . 1121 109 109 PHE HD1 H 6.847 . . 1122 109 109 PHE HD2 H 6.847 . . 1123 109 109 PHE C C 171.859 0.15 1 1124 109 109 PHE CA C 56.346 0.15 1 1125 109 109 PHE CB C 38.607 0.15 1 1126 109 109 PHE CD1 C 118.5 . . 1127 109 109 PHE CD2 C 118.5 . . 1128 109 109 PHE N N 117.269 0.003 1 1129 110 110 GLU H H 8.612 0.002 1 1130 110 110 GLU HA H 5.161 0.002 1 1131 110 110 GLU HB2 H 1.910 0.015 2 1132 110 110 GLU HB3 H 1.764 0.015 2 1133 110 110 GLU HG2 H 2.176 . . 1134 110 110 GLU HG3 H 2.176 . . 1135 110 110 GLU C C 176.533 0.15 1 1136 110 110 GLU CA C 54.513 0.15 1 1137 110 110 GLU CB C 32.975 0.15 1 1138 110 110 GLU N N 118.490 0.013 1 1139 111 111 VAL H H 8.113 0.001 1 1140 111 111 VAL HA H 4.774 0.003 1 1141 111 111 VAL HB H 2.552 0.005 1 1142 111 111 VAL HG1 H 0.966 0.015 2 1143 111 111 VAL HG2 H 0.848 0.015 2 1144 111 111 VAL C C 175.645 0.15 1 1145 111 111 VAL CA C 59.960 0.055 1 1146 111 111 VAL CB C 33.885 0.050 1 1147 111 111 VAL CG1 C 23.447 0.15 2 1148 111 111 VAL CG2 C 18.036 0.15 1 1149 111 111 VAL N N 113.925 0.005 1 1150 112 112 TYR H H 8.124 0.002 1 1151 112 112 TYR HA H 4.574 0.015 1 1152 112 112 TYR HB2 H 2.294 0.015 2 1153 112 112 TYR HB3 H 2.736 . . 1154 112 112 TYR HD1 H 7.199 . . 1155 112 112 TYR HD2 H 7.199 . . 1156 112 112 TYR HE1 H 6.822 . . 1157 112 112 TYR HE2 H 6.822 . . 1158 112 112 TYR C C 174.602 0.15 1 1159 112 112 TYR CA C 57.687 0.15 1 1160 112 112 TYR CB C 37.894 0.15 1 1161 112 112 TYR CD1 C 129.7 . . 1162 112 112 TYR CD2 C 129.7 . . 1163 112 112 TYR CE1 C 118.5 . . 1164 112 112 TYR CE2 C 118.5 . . 1165 112 112 TYR N N 118.544 0.011 1 1166 113 113 PRO HA H 4.411 . . 1167 113 113 PRO HB2 H 2.294 0.015 2 1168 113 113 PRO HB3 H 1.949 0.015 2 1169 113 113 PRO C C 176.600 0.15 1 1170 113 113 PRO CA C 63.010 0.15 1 1171 113 113 PRO CB C 31.930 0.15 1 1172 114 114 GLU H H 8.361 0.002 1 1173 114 114 GLU HA H 4.274 0.004 1 1174 114 114 GLU HB2 H 2.023 0.015 2 1175 114 114 GLU HB3 H 1.933 0.015 2 1176 114 114 GLU C C 176.400 0.15 1 1177 114 114 GLU CA C 56.519 0.15 1 1178 114 114 GLU CB C 30.324 0.15 1 1179 114 114 GLU CG C 36.777 0.15 1 1180 114 114 GLU N N 121.276 0.006 1 1181 115 115 VAL H H 8.116 0.001 1 1182 115 115 VAL HA H 4.095 0.001 1 1183 115 115 VAL HB H 2.035 0.015 1 1184 115 115 VAL HG1 H 0.970 0.015 2 1185 115 115 VAL C C 175.530 0.15 1 1186 115 115 VAL CA C 62.242 0.15 1 1187 115 115 VAL CB C 33.039 0.15 1 1188 115 115 VAL CG1 C 20.570 0.15 2 1189 115 115 VAL N N 120.757 0.003 1 1190 116 116 GLU H H 8.387 0.001 1 1191 116 116 GLU HA H 4.303 0.012 1 1192 116 116 GLU HB2 H 2.030 0.015 2 1193 116 116 GLU HB3 H 1.880 0.015 2 1194 116 116 GLU HG2 H 2.287 0.015 2 1195 116 116 GLU C C 175.096 0.15 1 1196 116 116 GLU CA C 56.393 0.15 1 1197 116 116 GLU CB C 30.373 0.15 1 1198 116 116 GLU CG C 36.326 0.15 1 1199 116 116 GLU N N 125.503 0.004 1 1200 117 117 LEU H H 7.909 0.015 1 1201 117 117 LEU HA H 4.149 0.010 1 1202 117 117 LEU HB2 H 1.548 0.015 2 1203 117 117 LEU HB3 H 1.548 0.015 2 1204 117 117 LEU HD1 H 0.874 0.015 2 1205 117 117 LEU HD2 H 0.823 0.015 2 1206 117 117 LEU HG H 1.563 . . 1207 117 117 LEU C C 181.6 . . 1208 117 117 LEU CA C 56.620 0.15 1 1209 117 117 LEU CB C 43.418 0.014 1 1210 117 117 LEU CD1 C 25.267 0.15 2 1211 117 117 LEU CD2 C 23.554 0.15 2 1212 117 117 LEU CG C 27.18 . . 1213 117 117 LEU N N 130.026 0.001 1 stop_ save_