data_5792 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H, 15N and 13C resonances of E. coli frataxin orthologue, CyaY ; _BMRB_accession_number 5792 _BMRB_flat_file_name bmr5792.str _Entry_type original _Submission_date 2003-05-06 _Accession_date 2003-05-06 _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 Nair Margie . . 2 Adinolfi Salvatore . . 3 Kelly Geoff . . 4 Frenkiel Thomas . . 5 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 587 "13C chemical shifts" 434 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-24 update author 'corrections of shifts' 2003-10-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignment of the 1H, 15N and 13C resonances of E. coli frataxin orthologue, CyaY ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22874492 _PubMed_ID 14512742 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nair Margie . . 2 Adinolfi Salvatore . . 3 Kelly Geoff . . 4 Frenkiel Thomas A. . 5 Pastore Annalisa . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 27 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 403 _Page_last 404 _Year 2003 _Details . loop_ _Keyword 'Friedrich ataxia' frataxin CyaY 'Escherichia coli' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; THE PROGRAM XEASY FOR COMPUTER-SUPPORTED NMR SPECTRAL-ANALYSIS OF BIOLOGICAL MACROMOLECULES Bartels C, XIA TH, BILLETER M, GUNTERT P, WUTHRICH K Journal OF BIOMOLECULAR NMR 6 (1): 1-10 JUL 1995. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ save_ref-2 _Saveframe_category citation _Citation_full ; NMRPipe: a multidimensional spectral processing system based on UNIX pipes. Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. J Biomol NMR 1995 Nov;6(3):277-93. ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _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 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ ################################## # Molecular system description # ################################## save_system_CyaY _Saveframe_category molecular_system _Mol_system_name CyaY _Abbreviation_common CyaY _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CyaY monomer' $CyaY_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CyaY_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Escherichia coli CyaY' _Abbreviation_common CyaY _Molecular_mass 12415 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GAMGNDSEFHRLADQLWLTI EERLDDWDGDSDIDCEINGG VLTITFENGSKIIINRQEPL HQVWLATKQGGYHFDLKGDE WICDRSGETFWDLLEQAATQ QAGETVSFR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 1 MET 4 -1 GLY 5 2 ASN 6 3 ASP 7 4 SER 8 5 GLU 9 6 PHE 10 7 HIS 11 8 ARG 12 9 LEU 13 10 ALA 14 11 ASP 15 12 GLN 16 13 LEU 17 14 TRP 18 15 LEU 19 16 THR 20 17 ILE 21 18 GLU 22 19 GLU 23 20 ARG 24 21 LEU 25 22 ASP 26 23 ASP 27 24 TRP 28 25 ASP 29 26 GLY 30 27 ASP 31 28 SER 32 29 ASP 33 30 ILE 34 31 ASP 35 32 CYS 36 33 GLU 37 34 ILE 38 35 ASN 39 36 GLY 40 37 GLY 41 38 VAL 42 39 LEU 43 40 THR 44 41 ILE 45 42 THR 46 43 PHE 47 44 GLU 48 45 ASN 49 46 GLY 50 47 SER 51 48 LYS 52 49 ILE 53 50 ILE 54 51 ILE 55 52 ASN 56 53 ARG 57 54 GLN 58 55 GLU 59 56 PRO 60 57 LEU 61 58 HIS 62 59 GLN 63 60 VAL 64 61 TRP 65 62 LEU 66 63 ALA 67 64 THR 68 65 LYS 69 66 GLN 70 67 GLY 71 68 GLY 72 69 TYR 73 70 HIS 74 71 PHE 75 72 ASP 76 73 LEU 77 74 LYS 78 75 GLY 79 76 ASP 80 77 GLU 81 78 TRP 82 79 ILE 83 80 CYS 84 81 ASP 85 82 ARG 86 83 SER 87 84 GLY 88 85 GLU 89 86 THR 90 87 PHE 91 88 TRP 92 89 ASP 93 90 LEU 94 91 LEU 95 92 GLU 96 93 GLN 97 94 ALA 98 95 ALA 99 96 THR 100 97 GLN 101 98 GLN 102 99 ALA 103 100 GLY 104 101 GLU 105 102 THR 106 103 VAL 107 104 SER 108 105 PHE 109 106 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15237 CyaYD31K 100.00 108 98.17 98.17 2.11e-69 BMRB 15244 CyaYE19K,D22K 100.00 108 97.25 98.17 5.82e-69 PDB 1EW4 "Crystal Structure Of Escherichia Coli Cyay Protein Reveals A Novel Fold For The Frataxin Family" 96.33 106 100.00 100.00 1.90e-69 PDB 1SOY "Solution Structure Of The Bacterial Frataxin Orthologue, Cyay" 100.00 108 99.08 99.08 4.95e-70 PDB 2EFF "Crystal Structure Analysis Of The Complex Between Cyay And Co(Ii)" 96.33 106 100.00 100.00 1.90e-69 PDB 2P1X "Crystal Structure Analysis Of The Complex Between Cyay And Eu(Iii)" 96.33 106 100.00 100.00 1.90e-69 DBJ BAB38160 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 96.33 106 99.05 99.05 4.54e-68 DBJ BAE77494 "frataxin, iron-binding and oxidizing protein [Escherichia coli str. K-12 substr. W3110]" 96.33 106 100.00 100.00 1.90e-69 DBJ BAG79612 "conserved hypothetical protein [Escherichia coli SE11]" 96.33 106 100.00 100.00 1.90e-69 DBJ BAI27941 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O26:H11 str. 11368]" 96.33 106 100.00 100.00 1.90e-69 DBJ BAI33064 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O103:H2 str. 12009]" 96.33 106 100.00 100.00 1.90e-69 EMBL CAA47281 "cyaY [Escherichia coli K-12]" 96.33 106 100.00 100.00 1.90e-69 EMBL CAP78250 "Protein cyaY [Escherichia coli LF82]" 96.33 106 99.05 99.05 1.49e-68 EMBL CAQ34148 "frataxin, iron-binding and oxidizing protein [Escherichia coli BL21(DE3)]" 96.33 106 99.05 100.00 3.00e-69 EMBL CAQ91159 "frataxin, iron-binding and oxidizing protein [Escherichia fergusonii ATCC 35469]" 96.33 106 99.05 99.05 1.32e-68 EMBL CAR00776 "frataxin, iron-binding and oxidizing protein [Escherichia coli IAI1]" 96.33 106 100.00 100.00 1.90e-69 GB AAA67603 "f106 [Escherichia coli str. K-12 substr. MG1655]" 96.33 106 100.00 100.00 1.90e-69 GB AAC76810 "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " 96.33 106 100.00 100.00 1.90e-69 GB AAG58999 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 96.33 106 99.05 99.05 4.54e-68 GB AAN45316 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 96.33 106 99.05 99.05 4.54e-68 GB AAN83159 "CyaY protein [Escherichia coli CFT073]" 96.33 106 98.10 98.10 1.68e-67 REF NP_290435 "frataxin-like protein [Escherichia coli O157:H7 str. EDL933]" 96.33 106 99.05 99.05 4.54e-68 REF NP_312764 "frataxin-like protein [Escherichia coli O157:H7 str. Sakai]" 96.33 106 99.05 99.05 4.54e-68 REF NP_418251 "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " 96.33 106 100.00 100.00 1.90e-69 REF NP_709609 "frataxin-like protein [Shigella flexneri 2a str. 301]" 96.33 106 99.05 99.05 4.54e-68 REF NP_756585 "frataxin-like protein [Escherichia coli CFT073]" 96.33 106 98.10 98.10 1.68e-67 SP A1AHX3 "RecName: Full=Protein CyaY [Escherichia coli APEC O1]" 96.33 106 99.05 99.05 1.49e-68 SP A7ZU09 "RecName: Full=Protein CyaY [Escherichia coli E24377A]" 96.33 106 100.00 100.00 1.90e-69 SP A8A6R1 "RecName: Full=Protein CyaY [Escherichia coli HS]" 96.33 106 99.05 99.05 1.92e-68 SP B1IW97 "RecName: Full=Protein CyaY [Escherichia coli ATCC 8739]" 96.33 106 100.00 100.00 1.90e-69 SP B1LLX7 "RecName: Full=Protein CyaY [Escherichia coli SMS-3-5]" 96.33 106 99.05 100.00 3.00e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CyaY_monomer 'E. coli' 562 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 $CyaY_monomer 'recombinant technology' 'E. coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CyaY_monomer . mM 1 2 [U-15N] stop_ save_ save_13C_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CyaY_monomer . mM 1 2 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task 'peak assignment' stop_ _Details . _Citation_label $ref-1 save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'spectral processing' stop_ _Details . _Citation_label $ref-2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H-15N_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-1H-13C_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C TOCSY-HSQC' _Sample_label . save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_HNC0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNC0' _Sample_label . save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_1H-1H-13C_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C HCCH-TOCSY' _Sample_label . save_ save_1H-1H-13C_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C NOESY-HSQC' _Sample_label . save_ save_HCC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_set-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_CSR1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $15N_sample $13C_sample stop_ _Sample_conditions_label $condition_set-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CyaY monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 ALA CA C 53.0 0.05 1 2 . 2 ALA CB C 19.4 0.05 1 3 . 2 ALA C C 178.0 0.05 1 4 . 3 MET N N 119.3 0.05 1 5 . 3 MET H H 8.65 0.02 1 6 . 3 MET CA C 55.7 0.05 1 7 . 3 MET CB C 32.6 0.05 1 8 . 3 MET CG C 31.1 0.05 1 9 . 3 MET C C 176.8 0.05 1 10 . 4 GLY N N 109.5 0.05 1 11 . 4 GLY H H 8.39 0.02 1 12 . 4 GLY CA C 45.2 0.05 1 13 . 4 GLY HA2 H 3.96 0.02 1 14 . 4 GLY HA3 H 3.96 0.02 1 15 . 6 ASP CA C 56.2 0.05 1 16 . 6 ASP CB C 40.9 0.05 1 17 . 6 ASP C C 176.6 0.05 1 18 . 7 SER N N 115.6 0.05 1 19 . 7 SER H H 8.29 0.02 1 20 . 7 SER CA C 60.5 0.05 1 21 . 7 SER HA H 4.36 0.02 1 22 . 7 SER CB C 63.2 0.05 1 23 . 7 SER HB2 H 4.01 0.02 1 24 . 7 SER HB3 H 4.01 0.02 1 25 . 7 SER C C 176.5 0.05 1 26 . 8 GLU N N 124.2 0.05 1 27 . 8 GLU H H 8.33 0.02 1 28 . 8 GLU CA C 58.7 0.05 1 29 . 8 GLU HA H 4.25 0.02 1 30 . 8 GLU CB C 29.4 0.05 1 31 . 8 GLU HB2 H 2.01 0.02 1 32 . 8 GLU HB3 H 2.01 0.02 1 33 . 8 GLU CG C 36.0 0.05 1 34 . 8 GLU HG2 H 2.27 0.02 1 35 . 8 GLU HG3 H 2.27 0.02 1 36 . 8 GLU C C 177.4 0.05 1 37 . 9 PHE N N 119.2 0.05 1 38 . 9 PHE H H 7.86 0.02 1 39 . 9 PHE CA C 61.1 0.05 1 40 . 9 PHE HA H 4.19 0.02 1 41 . 9 PHE CB C 38.5 0.05 1 42 . 9 PHE HB2 H 2.69 0.02 1 43 . 9 PHE HB3 H 2.69 0.02 1 44 . 9 PHE HD1 H 6.78 0.02 1 45 . 9 PHE HD2 H 6.78 0.02 1 46 . 9 PHE HE1 H 6.82 0.02 1 47 . 9 PHE HE2 H 6.82 0.02 1 48 . 9 PHE CD1 C 128.2 0.05 1 49 . 9 PHE CE1 C 130.8 0.05 1 50 . 9 PHE CZ C 132.9 0.05 1 51 . 9 PHE HZ H 7.28 0.02 1 52 . 9 PHE C C 176.0 0.05 1 53 . 10 HIS N N 116.6 0.05 1 54 . 10 HIS H H 7.91 0.02 1 55 . 10 HIS CA C 60.1 0.05 1 56 . 10 HIS HA H 3.66 0.02 1 57 . 10 HIS CB C 30.2 0.05 1 58 . 10 HIS HB2 H 2.94 0.02 1 59 . 10 HIS HB3 H 2.94 0.02 1 60 . 10 HIS CD2 C 118.6 0.05 1 61 . 10 HIS CE1 C 138.1 0.05 1 62 . 10 HIS HD2 H 7.04 0.02 1 63 . 10 HIS HE1 H 7.71 0.02 1 64 . 10 HIS C C 177.4 0.05 1 65 . 11 ARG N N 120.1 0.05 1 66 . 11 ARG H H 8.04 0.02 1 67 . 11 ARG CA C 59.6 0.05 1 68 . 11 ARG HA H 3.97 0.02 1 69 . 11 ARG CB C 30.4 0.05 1 70 . 11 ARG HB2 H 1.73 0.02 2 71 . 11 ARG HB3 H 1.91 0.02 2 72 . 11 ARG CG C 27.4 0.05 1 73 . 11 ARG HG2 H 1.51 0.02 1 74 . 11 ARG HG3 H 1.51 0.02 1 75 . 11 ARG CD C 43.2 0.05 1 76 . 11 ARG HD2 H 3.30 0.02 1 77 . 11 ARG HD3 H 3.30 0.02 1 78 . 11 ARG C C 179.8 0.05 1 79 . 12 LEU N N 120.3 0.05 1 80 . 12 LEU H H 8.24 0.02 1 81 . 12 LEU CA C 57.7 0.05 1 82 . 12 LEU HA H 4.18 0.02 1 83 . 12 LEU CB C 41.7 0.05 1 84 . 12 LEU HB2 H 1.57 0.02 2 85 . 12 LEU HB3 H 1.93 0.02 2 86 . 12 LEU CG C 25.2 0.05 1 87 . 12 LEU HG H 1.74 0.02 1 88 . 12 LEU HD1 H 0.81 0.02 2 89 . 12 LEU HD2 H 0.72 0.02 2 90 . 12 LEU CD1 C 22.1 0.05 1 91 . 12 LEU CD2 C 22.3 0.05 1 92 . 12 LEU C C 180.9 0.05 1 93 . 13 ALA N N 125.0 0.05 1 94 . 13 ALA H H 8.73 0.02 1 95 . 13 ALA CA C 55.2 0.05 1 96 . 13 ALA HA H 3.62 0.02 1 97 . 13 ALA HB H 0.30 0.02 1 98 . 13 ALA CB C 14.7 0.05 1 99 . 13 ALA C C 179.0 0.05 1 100 . 14 ASP N N 119.2 0.05 1 101 . 14 ASP H H 8.54 0.02 1 102 . 14 ASP CA C 57.7 0.05 1 103 . 14 ASP HA H 3.99 0.02 1 104 . 14 ASP CB C 39.4 0.05 1 105 . 14 ASP HB2 H 2.51 0.02 2 106 . 14 ASP HB3 H 2.94 0.02 2 107 . 14 ASP C C 178.7 0.05 1 108 . 15 GLN N N 118.6 0.05 1 109 . 15 GLN H H 7.45 0.02 1 110 . 15 GLN CA C 58.9 0.05 1 111 . 15 GLN HA H 4.15 0.02 1 112 . 15 GLN CB C 28.4 0.05 1 113 . 15 GLN HB2 H 2.30 0.02 1 114 . 15 GLN HB3 H 2.30 0.02 1 115 . 15 GLN CG C 33.9 0.05 1 116 . 15 GLN HG2 H 2.62 0.02 2 117 . 15 GLN HG3 H 2.47 0.02 2 118 . 15 GLN NE2 N 111.8 0.05 1 119 . 15 GLN HE21 H 7.48 0.02 2 120 . 15 GLN HE22 H 6.89 0.02 2 121 . 15 GLN C C 178.7 0.05 1 122 . 16 LEU N N 121.2 0.05 1 123 . 16 LEU H H 7.53 0.02 1 124 . 16 LEU HA H 4.24 0.02 1 125 . 16 LEU CB C 41.7 0.05 1 126 . 16 LEU HB2 H 1.30 0.02 2 127 . 16 LEU HB3 H 1.91 0.02 2 128 . 16 LEU CG C 26.7 0.05 1 129 . 16 LEU HG H 1.54 0.02 1 130 . 16 LEU HD1 H -0.15 0.02 2 131 . 16 LEU HD2 H -0.66 0.02 2 132 . 16 LEU CD1 C 22.2 0.05 1 133 . 16 LEU CD2 C 22.4 0.05 1 134 . 16 LEU C C 178.0 0.05 1 135 . 17 TRP N N 121.9 0.05 1 136 . 17 TRP H H 8.38 0.02 1 137 . 17 TRP CA C 60.2 0.05 1 138 . 17 TRP HA H 3.89 0.02 1 139 . 17 TRP CB C 31.7 0.05 1 140 . 17 TRP HB2 H 3.33 0.02 1 141 . 17 TRP HB3 H 3.33 0.02 1 142 . 17 TRP CD1 C 127.5 0.05 1 143 . 17 TRP CE3 C 120.5 0.05 1 144 . 17 TRP NE1 N 126.3 0.05 1 145 . 17 TRP HD1 H 7.21 0.02 1 146 . 17 TRP HE3 H 7.63 0.02 1 147 . 17 TRP CZ3 C 121.3 0.05 1 148 . 17 TRP CZ2 C 115.0 0.05 1 149 . 17 TRP HE1 H 9.32 0.02 1 150 . 17 TRP HZ3 H 7.45 0.02 1 151 . 17 TRP CH2 C 125.5 0.05 1 152 . 17 TRP HZ2 H 6.44 0.02 1 153 . 17 TRP HH2 H 6.71 0.02 1 154 . 17 TRP C C 178.3 0.05 1 155 . 18 LEU N N 117.3 0.05 1 156 . 18 LEU H H 8.20 0.02 1 157 . 18 LEU CA C 58.0 0.05 1 158 . 18 LEU HA H 4.25 0.02 1 159 . 18 LEU CB C 42.2 0.05 1 160 . 18 LEU HB2 H 1.80 0.02 2 161 . 18 LEU HB3 H 1.31 0.02 2 162 . 18 LEU CG C 27.0 0.05 1 163 . 18 LEU HG H 1.74 0.02 1 164 . 18 LEU HD1 H 0.92 0.02 2 165 . 18 LEU HD2 H 0.34 0.02 2 166 . 18 LEU CD1 C 24.1 0.05 1 167 . 18 LEU CD2 C 24.5 0.05 1 168 . 18 LEU C C 179.3 0.05 1 169 . 19 THR N N 116.3 0.05 1 170 . 19 THR H H 8.10 0.02 1 171 . 19 THR CA C 67.1 0.05 1 172 . 19 THR HA H 4.04 0.02 1 173 . 19 THR CB C 69.0 0.05 1 174 . 19 THR HB H 4.58 0.02 1 175 . 19 THR HG2 H 1.18 0.02 1 176 . 19 THR CG2 C 21.8 0.05 1 177 . 19 THR C C 176.9 0.05 1 178 . 20 ILE N N 121.7 0.05 1 179 . 20 ILE H H 8.09 0.02 1 180 . 20 ILE CA C 66.1 0.05 1 181 . 20 ILE HA H 3.73 0.02 1 182 . 20 ILE CB C 38.0 0.05 1 183 . 20 ILE HB H 1.67 0.02 1 184 . 20 ILE HG2 H 0.69 0.02 1 185 . 20 ILE CG2 C 17.6 0.05 1 186 . 20 ILE HD1 H 0.34 0.02 1 187 . 20 ILE CD1 C 14.2 0.05 1 188 . 20 ILE C C 176.7 0.05 1 189 . 21 GLU N N 119.1 0.05 1 190 . 21 GLU H H 8.29 0.02 1 191 . 21 GLU CA C 60.1 0.05 1 192 . 21 GLU HA H 3.86 0.02 1 193 . 21 GLU CB C 30.2 0.05 1 194 . 21 GLU HB2 H 1.96 0.02 2 195 . 21 GLU HB3 H 2.17 0.02 2 196 . 21 GLU CG C 36.0 0.05 1 197 . 21 GLU HG2 H 2.14 0.02 1 198 . 21 GLU HG3 H 2.14 0.02 1 199 . 21 GLU C C 179.0 0.05 1 200 . 22 GLU N N 117.3 0.05 1 201 . 22 GLU H H 8.56 0.02 1 202 . 22 GLU CA C 59.6 0.05 1 203 . 22 GLU HA H 4.07 0.02 1 204 . 22 GLU CB C 29.7 0.05 1 205 . 22 GLU HB2 H 1.76 0.02 1 206 . 22 GLU HB3 H 1.76 0.02 1 207 . 22 GLU CG C 36.9 0.05 1 208 . 22 GLU HG2 H 2.15 0.02 1 209 . 22 GLU HG3 H 2.15 0.02 1 210 . 22 GLU C C 179.6 0.05 1 211 . 23 ARG N N 118.1 0.05 1 212 . 23 ARG H H 8.00 0.02 1 213 . 23 ARG CA C 57.9 0.05 1 214 . 23 ARG HA H 4.36 0.02 1 215 . 23 ARG CB C 29.5 0.05 1 216 . 23 ARG HB2 H 2.23 0.02 2 217 . 23 ARG HB3 H 2.04 0.02 2 218 . 23 ARG CG C 27.0 0.05 1 219 . 23 ARG HG2 H 1.55 0.02 2 220 . 23 ARG HG3 H 1.83 0.02 2 221 . 23 ARG CD C 42.5 0.05 1 222 . 23 ARG HD2 H 3.71 0.02 1 223 . 23 ARG HD3 H 3.71 0.02 1 224 . 23 ARG C C 178.4 0.05 1 225 . 24 LEU N N 116.5 0.05 1 226 . 24 LEU H H 8.20 0.02 1 227 . 24 LEU CA C 56.3 0.05 1 228 . 24 LEU HA H 4.43 0.02 1 229 . 24 LEU CB C 40.3 0.05 1 230 . 24 LEU HB2 H 1.90 0.02 1 231 . 24 LEU HB3 H 1.90 0.02 1 232 . 24 LEU CG C 26.5 0.05 1 233 . 24 LEU HG H 1.59 0.02 1 234 . 24 LEU HD1 H 0.68 0.02 2 235 . 24 LEU CD1 C 21.6 0.05 1 236 . 24 LEU C C 178.9 0.05 1 237 . 25 ASP N N 122.8 0.05 1 238 . 25 ASP H H 8.25 0.02 1 239 . 25 ASP CA C 56.9 0.05 1 240 . 25 ASP HA H 4.59 0.02 1 241 . 25 ASP CB C 41.0 0.05 1 242 . 25 ASP HB2 H 2.67 0.02 2 243 . 25 ASP HB3 H 2.92 0.02 2 244 . 25 ASP C C 177.0 0.05 1 245 . 26 ASP N N 118.3 0.05 1 246 . 26 ASP H H 7.54 0.02 1 247 . 26 ASP CA C 53.3 0.05 1 248 . 26 ASP HA H 4.83 0.02 1 249 . 26 ASP CB C 41.2 0.05 1 250 . 26 ASP HB2 H 2.53 0.02 2 251 . 26 ASP HB3 H 2.86 0.02 2 252 . 26 ASP C C 175.8 0.05 1 253 . 27 TRP N N 121.5 0.05 1 254 . 27 TRP H H 7.50 0.02 1 255 . 27 TRP CA C 58.9 0.05 1 256 . 27 TRP HA H 4.53 0.02 1 257 . 27 TRP CB C 30.3 0.05 1 258 . 27 TRP HB2 H 3.30 0.02 2 259 . 27 TRP HB3 H 3.48 0.02 2 260 . 27 TRP CD1 C 128.3 0.05 1 261 . 27 TRP CE3 C 121.9 0.05 1 262 . 27 TRP NE1 N 129.6 0.05 1 263 . 27 TRP HD1 H 7.58 0.02 1 264 . 27 TRP HE3 H 7.21 0.02 1 265 . 27 TRP CZ2 C 113.1 0.05 1 266 . 27 TRP HE1 H 10.32 0.02 1 267 . 27 TRP CH2 C 123.8 0.05 1 268 . 27 TRP HZ2 H 6.68 0.02 1 269 . 27 TRP HH2 H 6.88 0.02 1 270 . 27 TRP C C 176.2 0.05 1 271 . 28 ASP N N 127.1 0.05 1 272 . 28 ASP H H 7.76 0.02 1 273 . 28 ASP CA C 52.5 0.05 1 274 . 28 ASP HA H 4.55 0.02 1 275 . 28 ASP HB2 H 2.57 0.02 2 276 . 28 ASP HB3 H 2.40 0.02 2 277 . 29 GLY CA C 44.2 0.05 1 278 . 29 GLY HA2 H 3.29 0.02 2 279 . 29 GLY HA3 H 3.86 0.02 2 280 . 29 GLY C C 173.3 0.05 1 281 . 30 ASP N N 122.4 0.05 1 282 . 30 ASP H H 10.11 0.02 1 283 . 30 ASP CA C 56.2 0.05 1 284 . 30 ASP HA H 4.51 0.02 1 285 . 30 ASP CB C 41.9 0.05 1 286 . 30 ASP HB2 H 2.58 0.02 2 287 . 30 ASP HB3 H 2.60 0.02 2 288 . 30 ASP C C 177.0 0.05 1 289 . 31 SER N N 117.9 0.05 1 290 . 31 SER H H 9.22 0.02 1 291 . 31 SER CA C 57.6 0.05 1 292 . 31 SER HA H 4.73 0.02 1 293 . 31 SER CB C 65.9 0.05 1 294 . 31 SER HB2 H 3.97 0.02 1 295 . 31 SER HB3 H 3.97 0.02 1 296 . 31 SER C C 173.6 0.05 1 297 . 32 ASP N N 122.3 0.05 1 298 . 32 ASP H H 9.01 0.02 1 299 . 32 ASP CA C 54.6 0.05 1 300 . 32 ASP HA H 4.92 0.02 1 301 . 32 ASP CB C 41.7 0.05 1 302 . 32 ASP HB2 H 2.40 0.02 2 303 . 32 ASP HB3 H 2.58 0.02 2 304 . 32 ASP C C 176.2 0.05 1 305 . 33 ILE N N 123.6 0.05 1 306 . 33 ILE H H 7.93 0.02 1 307 . 33 ILE CA C 61.5 0.05 1 308 . 33 ILE HA H 4.04 0.02 1 309 . 33 ILE CB C 41.2 0.05 1 310 . 33 ILE HB H 0.81 0.02 1 311 . 33 ILE HG2 H 0.59 0.02 1 312 . 33 ILE CG2 C 18.3 0.05 1 313 . 33 ILE CG1 C 27.2 0.05 1 314 . 33 ILE HD1 H 0.03 0.02 1 315 . 33 ILE CD1 C 13.3 0.05 1 316 . 33 ILE C C 173.9 0.05 1 317 . 34 ASP N N 125.9 0.05 1 318 . 34 ASP H H 8.22 0.02 1 319 . 34 ASP CA C 52.8 0.05 1 320 . 34 ASP HA H 4.93 0.02 1 321 . 34 ASP CB C 44.9 0.05 1 322 . 34 ASP HB2 H 2.48 0.02 1 323 . 34 ASP HB3 H 2.48 0.02 1 324 . 34 ASP C C 174.1 0.05 1 325 . 35 CYS N N 122.4 0.05 1 326 . 35 CYS H H 8.67 0.02 1 327 . 35 CYS CA C 57.2 0.05 1 328 . 35 CYS HA H 5.02 0.02 1 329 . 35 CYS CB C 29.2 0.05 1 330 . 35 CYS HB2 H 2.30 0.02 2 331 . 35 CYS HB3 H 2.87 0.02 2 332 . 35 CYS C C 172.5 0.05 1 333 . 36 GLU N N 128.6 0.05 1 334 . 36 GLU H H 8.79 0.02 1 335 . 36 GLU CA C 55.2 0.05 1 336 . 36 GLU HA H 4.68 0.02 1 337 . 36 GLU CB C 33.4 0.05 1 338 . 36 GLU HB2 H 1.93 0.02 1 339 . 36 GLU HB3 H 1.93 0.02 1 340 . 36 GLU CG C 36.5 0.05 1 341 . 36 GLU HG2 H 2.20 0.02 1 342 . 36 GLU HG3 H 2.20 0.02 1 343 . 36 GLU C C 174.4 0.05 1 344 . 37 ILE N N 126.9 0.05 1 345 . 37 ILE H H 8.91 0.02 1 346 . 37 ILE CA C 60.9 0.05 1 347 . 37 ILE HA H 4.67 0.02 1 348 . 37 ILE CB C 39.3 0.05 1 349 . 37 ILE HB H 1.75 0.02 1 350 . 37 ILE HG2 H 0.96 0.02 1 351 . 37 ILE CG2 C 18.2 0.05 1 352 . 37 ILE CG1 C 28.9 0.05 1 353 . 37 ILE HG12 H 1.41 0.02 2 354 . 37 ILE HD1 H 0.76 0.02 1 355 . 37 ILE CD1 C 14.1 0.05 1 356 . 37 ILE C C 175.4 0.05 1 357 . 38 ASN N N 125.8 0.05 1 358 . 38 ASN H H 8.69 0.02 1 359 . 38 ASN CA C 52.1 0.05 1 360 . 38 ASN HA H 5.02 0.02 1 361 . 38 ASN HB2 H 2.62 0.02 2 362 . 38 ASN HB3 H 2.80 0.02 2 363 . 38 ASN ND2 N 112.8 0.05 1 364 . 38 ASN HD21 H 7.61 0.02 2 365 . 38 ASN HD22 H 6.96 0.02 2 366 . 39 GLY CA C 47.6 0.05 1 367 . 39 GLY C C 175.4 0.05 1 368 . 40 GLY N N 111.1 0.05 1 369 . 40 GLY H H 8.77 0.02 1 370 . 40 GLY CA C 45.7 0.05 1 371 . 40 GLY HA2 H 4.05 0.02 2 372 . 40 GLY HA3 H 3.82 0.02 2 373 . 40 GLY C C 173.3 0.05 1 374 . 41 VAL N N 123.2 0.05 1 375 . 41 VAL H H 7.92 0.02 1 376 . 41 VAL CA C 62.3 0.05 1 377 . 41 VAL HA H 4.74 0.02 1 378 . 41 VAL CB C 33.9 0.05 1 379 . 41 VAL HB H 2.23 0.02 1 380 . 41 VAL HG1 H 0.90 0.02 2 381 . 41 VAL HG2 H 1.04 0.02 2 382 . 41 VAL CG1 C 21.2 0.05 1 383 . 41 VAL C C 174.2 0.05 1 384 . 42 LEU N N 133.8 0.05 1 385 . 42 LEU H H 9.03 0.02 1 386 . 42 LEU CA C 54.9 0.05 1 387 . 42 LEU HA H 4.74 0.02 1 388 . 42 LEU CB C 43.9 0.05 1 389 . 42 LEU HB2 H 0.39 0.02 2 390 . 42 LEU HB3 H 0.81 0.02 2 391 . 42 LEU CG C 27.1 0.05 1 392 . 42 LEU HG H 1.02 0.02 1 393 . 42 LEU HD1 H -0.03 0.02 2 394 . 42 LEU HD2 H 0.01 0.02 2 395 . 42 LEU CD1 C 24.3 0.05 1 396 . 42 LEU CD2 C 24.8 0.05 1 397 . 42 LEU C C 174.7 0.05 1 398 . 43 THR N N 122.2 0.05 1 399 . 43 THR H H 9.07 0.02 1 400 . 43 THR CA C 62.1 0.05 1 401 . 43 THR HA H 5.02 0.02 1 402 . 43 THR CB C 70.6 0.05 1 403 . 43 THR HB H 3.94 0.02 1 404 . 43 THR HG2 H 1.02 0.02 1 405 . 43 THR CG2 C 21.2 0.05 1 406 . 43 THR C C 173.9 0.05 1 407 . 44 ILE N N 131.5 0.05 1 408 . 44 ILE H H 9.67 0.02 1 409 . 44 ILE CA C 60.0 0.05 1 410 . 44 ILE HA H 4.66 0.02 1 411 . 44 ILE CB C 39.7 0.05 1 412 . 44 ILE HB H 1.54 0.02 1 413 . 44 ILE HG2 H 0.57 0.02 1 414 . 44 ILE CG2 C 18.7 0.05 1 415 . 44 ILE HG12 H 1.01 0.02 2 416 . 44 ILE HG13 H 1.40 0.02 2 417 . 44 ILE HD1 H 0.05 0.02 1 418 . 44 ILE CD1 C 13.4 0.05 1 419 . 44 ILE C C 174.8 0.05 1 420 . 45 THR N N 122.2 0.05 1 421 . 45 THR H H 8.64 0.02 1 422 . 45 THR CA C 62.0 0.05 1 423 . 45 THR HA H 4.85 0.02 1 424 . 45 THR CB C 69.9 0.05 1 425 . 45 THR HB H 3.81 0.02 1 426 . 45 THR HG2 H 1.21 0.02 1 427 . 45 THR CG2 C 20.8 0.05 1 428 . 45 THR C C 173.7 0.05 1 429 . 46 PHE N N 126.1 0.05 1 430 . 46 PHE H H 8.54 0.02 1 431 . 46 PHE CA C 58.0 0.05 1 432 . 46 PHE HA H 4.56 0.02 1 433 . 46 PHE CB C 39.9 0.05 1 434 . 46 PHE HB2 H 2.78 0.02 2 435 . 46 PHE HB3 H 3.46 0.02 2 436 . 46 PHE HD1 H 7.28 0.02 1 437 . 46 PHE HD2 H 7.28 0.02 1 438 . 46 PHE HE1 H 6.93 0.02 1 439 . 46 PHE HE2 H 6.93 0.02 1 440 . 46 PHE CD1 C 131.7 0.05 1 441 . 46 PHE CE1 C 129.4 0.05 1 442 . 46 PHE CZ C 125.2 0.05 1 443 . 46 PHE HZ H 7.07 0.02 1 444 . 46 PHE C C 177.5 0.05 1 445 . 47 GLU N N 125.1 0.05 1 446 . 47 GLU H H 9.20 0.02 1 447 . 47 GLU CA C 59.9 0.05 1 448 . 47 GLU HA H 4.05 0.02 1 449 . 47 GLU CB C 30.2 0.05 1 450 . 47 GLU HB2 H 2.17 0.02 2 451 . 47 GLU HB3 H 2.47 0.02 2 452 . 47 GLU CG C 36.9 0.05 1 453 . 47 GLU HG2 H 2.45 0.02 2 454 . 47 GLU HG3 H 2.52 0.02 2 455 . 47 GLU C C 177.4 0.05 1 456 . 48 ASN N N 113.8 0.05 1 457 . 48 ASN H H 8.37 0.02 1 458 . 48 ASN CA C 52.7 0.05 1 459 . 48 ASN HA H 4.59 0.02 1 460 . 48 ASN CB C 37.0 0.05 1 461 . 48 ASN HB2 H 2.95 0.02 2 462 . 48 ASN HB3 H 3.42 0.02 2 463 . 48 ASN ND2 N 112.5 0.05 1 464 . 48 ASN HD21 H 7.73 0.02 2 465 . 48 ASN HD22 H 6.70 0.02 2 466 . 48 ASN C C 176.5 0.05 1 467 . 49 GLY N N 109.8 0.05 1 468 . 49 GLY H H 8.61 0.02 1 469 . 49 GLY CA C 45.1 0.05 1 470 . 49 GLY HA2 H 4.37 0.02 2 471 . 49 GLY HA3 H 3.67 0.02 2 472 . 49 GLY C C 174.5 0.05 1 473 . 50 SER N N 117.2 0.05 1 474 . 50 SER H H 8.25 0.02 1 475 . 50 SER CA C 59.0 0.05 1 476 . 50 SER HA H 4.47 0.02 1 477 . 50 SER CB C 64.6 0.05 1 478 . 50 SER HB2 H 4.00 0.02 1 479 . 50 SER HB3 H 4.00 0.02 1 480 . 50 SER C C 172.7 0.05 1 481 . 51 LYS N N 115.7 0.05 1 482 . 51 LYS H H 8.44 0.02 1 483 . 51 LYS CA C 55.1 0.05 1 484 . 51 LYS HA H 5.99 0.02 1 485 . 51 LYS CB C 38.0 0.05 1 486 . 51 LYS HB2 H 1.58 0.02 1 487 . 51 LYS HB3 H 1.58 0.02 1 488 . 51 LYS CG C 25.1 0.05 1 489 . 51 LYS HG2 H 1.39 0.02 1 490 . 51 LYS HG3 H 1.39 0.02 1 491 . 51 LYS CD C 29.5 0.05 1 492 . 51 LYS HD2 H 1.53 0.02 1 493 . 51 LYS HD3 H 1.53 0.02 1 494 . 51 LYS CE C 42.2 0.05 1 495 . 51 LYS HE2 H 2.92 0.02 1 496 . 51 LYS HE3 H 2.92 0.02 1 497 . 51 LYS C C 178.2 0.05 1 498 . 52 ILE N N 123.6 0.05 1 499 . 52 ILE H H 9.31 0.02 1 500 . 52 ILE CA C 61.4 0.05 1 501 . 52 ILE HA H 4.81 0.02 1 502 . 52 ILE CB C 42.4 0.05 1 503 . 52 ILE HB H 1.53 0.02 1 504 . 52 ILE HG2 H 0.72 0.02 1 505 . 52 ILE CG2 C 17.3 0.05 1 506 . 52 ILE CG1 C 29.0 0.05 1 507 . 52 ILE HG12 H 1.04 0.02 2 508 . 52 ILE HG13 H 1.40 0.02 2 509 . 52 ILE HD1 H 0.05 0.02 1 510 . 52 ILE CD1 C 14.2 0.05 1 511 . 52 ILE C C 173.8 0.05 1 512 . 53 ILE N N 127.1 0.05 1 513 . 53 ILE H H 8.70 0.02 1 514 . 53 ILE CA C 60.5 0.05 1 515 . 53 ILE HA H 5.00 0.02 1 516 . 53 ILE CB C 41.2 0.05 1 517 . 53 ILE HB H 1.74 0.02 1 518 . 53 ILE HG2 H 0.78 0.02 1 519 . 53 ILE CG2 C 18.3 0.05 1 520 . 53 ILE CG1 C 28.2 0.05 1 521 . 53 ILE HD1 H 0.57 0.02 1 522 . 53 ILE CD1 C 13.7 0.05 1 523 . 53 ILE C C 175.3 0.05 1 524 . 54 ILE N N 130.5 0.05 1 525 . 54 ILE H H 9.69 0.02 1 526 . 54 ILE CA C 59.8 0.05 1 527 . 54 ILE HA H 5.32 0.02 1 528 . 54 ILE CB C 38.7 0.05 1 529 . 54 ILE HB H 1.42 0.02 1 530 . 54 ILE HG2 H 0.71 0.02 1 531 . 54 ILE CG2 C 18.9 0.05 1 532 . 54 ILE CG1 C 27.4 0.05 1 533 . 54 ILE HG12 H 1.24 0.02 2 534 . 54 ILE HG13 H 0.84 0.02 2 535 . 54 ILE HD1 H 0.41 0.02 1 536 . 54 ILE CD1 C 14.7 0.05 1 537 . 54 ILE C C 174.1 0.05 1 538 . 55 ASN N N 122.6 0.05 1 539 . 55 ASN H H 9.41 0.02 1 540 . 55 ASN CA C 51.8 0.05 1 541 . 55 ASN HA H 5.78 0.02 1 542 . 55 ASN CB C 42.4 0.05 1 543 . 55 ASN HB2 H 2.72 0.02 2 544 . 55 ASN HB3 H 2.94 0.02 2 545 . 55 ASN ND2 N 110.9 0.05 1 546 . 55 ASN HD21 H 7.21 0.02 2 547 . 55 ASN HD22 H 6.42 0.02 2 548 . 55 ASN C C 174.4 0.05 1 549 . 56 ARG N N 120.0 0.05 1 550 . 56 ARG H H 9.02 0.02 1 551 . 56 ARG CA C 56.1 0.05 1 552 . 56 ARG HA H 4.66 0.02 1 553 . 56 ARG CB C 31.9 0.05 1 554 . 56 ARG HB2 H 1.96 0.02 2 555 . 56 ARG HB3 H 1.61 0.02 2 556 . 56 ARG CG C 28.5 0.05 1 557 . 56 ARG HG2 H 1.65 0.02 1 558 . 56 ARG HG3 H 1.65 0.02 1 559 . 56 ARG CD C 43.9 0.05 1 560 . 56 ARG C C 174.7 0.05 1 561 . 57 GLN N N 124.4 0.05 1 562 . 57 GLN H H 8.76 0.02 1 563 . 57 GLN CA C 52.4 0.05 1 564 . 57 GLN HA H 4.50 0.02 1 565 . 57 GLN CB C 27.3 0.05 1 566 . 57 GLN HB2 H 0.96 0.02 2 567 . 57 GLN HB3 H 1.47 0.02 2 568 . 57 GLN CG C 29.9 0.05 1 569 . 57 GLN HG2 H 0.22 0.02 2 570 . 57 GLN HG3 H 1.13 0.02 2 571 . 57 GLN NE2 N 109.2 0.05 1 572 . 57 GLN HE21 H 6.19 0.02 2 573 . 57 GLN HE22 H 5.36 0.02 2 574 . 57 GLN C C 175.9 0.05 1 575 . 58 GLU N N 125.5 0.05 1 576 . 58 GLU H H 9.00 0.02 1 577 . 58 GLU CA C 61.8 0.05 1 578 . 58 GLU HA H 3.37 0.02 1 579 . 58 GLU HB2 H 2.06 0.02 1 580 . 58 GLU HB3 H 2.06 0.02 1 581 . 58 GLU HG2 H 2.11 0.02 1 582 . 58 GLU HG3 H 2.11 0.02 1 583 . 59 PRO CD C 50.7 0.05 1 584 . 59 PRO CA C 65.4 0.05 1 585 . 59 PRO CB C 31.2 0.05 1 586 . 59 PRO HB2 H 2.54 0.02 1 587 . 59 PRO HB3 H 2.54 0.02 1 588 . 59 PRO CG C 28.2 0.05 1 589 . 59 PRO HG2 H 1.90 0.02 1 590 . 59 PRO HG3 H 1.90 0.02 1 591 . 59 PRO HD2 H 3.68 0.02 1 592 . 59 PRO HD3 H 3.68 0.02 1 593 . 59 PRO C C 176.6 0.05 1 594 . 60 LEU N N 111.3 0.05 1 595 . 60 LEU H H 6.53 0.02 1 596 . 60 LEU CA C 52.9 0.05 1 597 . 60 LEU HA H 4.30 0.02 1 598 . 60 LEU CB C 42.9 0.05 1 599 . 60 LEU HB2 H 1.63 0.02 1 600 . 60 LEU HB3 H 1.63 0.02 1 601 . 60 LEU CG C 25.9 0.05 1 602 . 60 LEU HG H 1.41 0.02 1 603 . 60 LEU HD1 H 0.85 0.02 2 604 . 60 LEU HD2 H 0.76 0.02 2 605 . 60 LEU CD1 C 21.2 0.05 1 606 . 60 LEU CD2 C 21.7 0.05 1 607 . 60 LEU C C 176.0 0.05 1 608 . 61 HIS N N 115.4 0.05 1 609 . 61 HIS H H 7.76 0.02 1 610 . 61 HIS CA C 56.1 0.05 1 611 . 61 HIS HA H 2.54 0.02 1 612 . 61 HIS CB C 27.4 0.05 1 613 . 61 HIS HB2 H 3.32 0.02 1 614 . 61 HIS HB3 H 3.32 0.02 1 615 . 61 HIS CD2 C 117.7 0.05 1 616 . 61 HIS CE1 C 135.0 0.05 1 617 . 61 HIS HD2 H 6.83 0.02 1 618 . 61 HIS HE1 H 7.65 0.02 1 619 . 61 HIS C C 173.5 0.05 1 620 . 62 GLN N N 111.0 0.05 1 621 . 62 GLN H H 7.15 0.02 1 622 . 62 GLN CA C 54.2 0.05 1 623 . 62 GLN HA H 6.05 0.02 1 624 . 62 GLN CB C 35.7 0.05 1 625 . 62 GLN HB2 H 1.91 0.02 2 626 . 62 GLN HB3 H 2.11 0.02 2 627 . 62 GLN CG C 33.9 0.05 1 628 . 62 GLN HG2 H 2.68 0.02 1 629 . 62 GLN HG3 H 2.68 0.02 1 630 . 62 GLN NE2 N 114.0 0.05 1 631 . 62 GLN HE21 H 8.55 0.02 2 632 . 62 GLN HE22 H 6.78 0.02 2 633 . 62 GLN C C 176.1 0.05 1 634 . 63 VAL N N 119.0 0.05 1 635 . 63 VAL H H 8.20 0.02 1 636 . 63 VAL CA C 61.5 0.05 1 637 . 63 VAL HA H 4.72 0.02 1 638 . 63 VAL CB C 34.6 0.05 1 639 . 63 VAL HB H 1.31 0.02 1 640 . 63 VAL HG1 H -0.01 0.02 2 641 . 63 VAL HG2 H 0.53 0.02 2 642 . 63 VAL CG2 C 20.6 0.05 1 643 . 63 VAL C C 174.8 0.05 1 644 . 64 TRP N N 129.8 0.05 1 645 . 64 TRP H H 9.65 0.02 1 646 . 64 TRP CA C 55.1 0.05 1 647 . 64 TRP HA H 6.08 0.02 1 648 . 64 TRP CB C 31.3 0.05 1 649 . 64 TRP HB2 H 3.60 0.02 1 650 . 64 TRP HB3 H 3.60 0.02 1 651 . 64 TRP CD1 C 121.0 0.05 1 652 . 64 TRP CE3 C 123.9 0.05 1 653 . 64 TRP NE1 N 129.6 0.05 1 654 . 64 TRP HD1 H 6.86 0.02 1 655 . 64 TRP HE3 H 6.93 0.02 1 656 . 64 TRP CZ3 C 120.1 0.05 1 657 . 64 TRP CZ2 C 115.4 0.05 1 658 . 64 TRP HE1 H 10.31 0.02 1 659 . 64 TRP HZ3 H 7.35 0.02 1 660 . 64 TRP HZ2 H 7.57 0.02 1 661 . 64 TRP C C 173.7 0.05 1 662 . 65 LEU N N 124.1 0.05 1 663 . 65 LEU H H 9.54 0.02 1 664 . 65 LEU CA C 53.6 0.05 1 665 . 65 LEU HA H 5.28 0.02 1 666 . 65 LEU CB C 48.9 0.05 1 667 . 65 LEU HB2 H 2.44 0.02 1 668 . 65 LEU HB3 H 2.44 0.02 1 669 . 65 LEU CG C 26.2 0.05 1 670 . 65 LEU HG H 1.58 0.02 1 671 . 65 LEU HD1 H 0.56 0.02 2 672 . 65 LEU HD2 H 0.67 0.02 2 673 . 65 LEU CD1 C 24.7 0.05 1 674 . 65 LEU CD2 C 25.2 0.05 1 675 . 65 LEU C C 174.2 0.05 1 676 . 66 ALA N N 131.8 0.05 1 677 . 66 ALA H H 9.71 0.02 1 678 . 66 ALA CA C 51.9 0.05 1 679 . 66 ALA HA H 5.26 0.02 1 680 . 66 ALA HB H 1.55 0.02 1 681 . 66 ALA CB C 20.3 0.05 1 682 . 66 ALA C C 176.2 0.05 1 683 . 67 THR N N 113.8 0.05 1 684 . 67 THR H H 8.45 0.02 1 685 . 67 THR CA C 59.1 0.05 1 686 . 67 THR HA H 5.14 0.02 1 687 . 67 THR CB C 71.7 0.05 1 688 . 67 THR HB H 4.75 0.02 1 689 . 67 THR HG2 H 1.16 0.02 1 690 . 67 THR CG2 C 20.2 0.05 1 691 . 67 THR C C 174.7 0.05 1 692 . 68 LYS N N 120.5 0.05 1 693 . 68 LYS H H 8.66 0.02 1 694 . 68 LYS CA C 59.1 0.05 1 695 . 68 LYS HA H 4.16 0.02 1 696 . 68 LYS CB C 32.0 0.05 1 697 . 68 LYS HB2 H 1.74 0.02 1 698 . 68 LYS HB3 H 1.74 0.02 1 699 . 68 LYS CG C 24.5 0.05 1 700 . 68 LYS HG2 H 1.49 0.02 1 701 . 68 LYS HG3 H 1.49 0.02 1 702 . 68 LYS CD C 29.3 0.05 1 703 . 68 LYS HD2 H 1.71 0.02 1 704 . 68 LYS HD3 H 1.71 0.02 1 705 . 68 LYS CE C 42.3 0.05 1 706 . 68 LYS C C 177.5 0.05 1 707 . 69 GLN N N 114.6 0.05 1 708 . 69 GLN H H 8.03 0.02 1 709 . 69 GLN CA C 55.8 0.05 1 710 . 69 GLN HA H 4.39 0.02 1 711 . 69 GLN CB C 29.6 0.05 1 712 . 69 GLN HB2 H 2.18 0.02 2 713 . 69 GLN HB3 H 2.07 0.02 2 714 . 69 GLN CG C 34.0 0.05 1 715 . 69 GLN HG2 H 2.37 0.02 2 716 . 69 GLN HG3 H 2.41 0.02 2 717 . 69 GLN NE2 N 111.3 0.05 1 718 . 69 GLN HE21 H 7.39 0.02 2 719 . 69 GLN HE22 H 6.74 0.02 2 720 . 69 GLN C C 175.6 0.05 1 721 . 70 GLY N N 107.8 0.05 1 722 . 70 GLY H H 7.39 0.02 1 723 . 70 GLY CA C 45.0 0.05 1 724 . 70 GLY HA2 H 4.08 0.02 2 725 . 70 GLY HA3 H 3.77 0.02 2 726 . 70 GLY C C 171.9 0.05 1 727 . 71 GLY N N 108.0 0.05 1 728 . 71 GLY H H 7.85 0.02 1 729 . 71 GLY CA C 44.1 0.05 1 730 . 71 GLY HA2 H 5.09 0.02 2 731 . 71 GLY HA3 H 3.47 0.02 2 732 . 71 GLY C C 172.5 0.05 1 733 . 72 TYR N N 119.0 0.05 1 734 . 72 TYR H H 8.86 0.02 1 735 . 72 TYR CA C 56.8 0.05 1 736 . 72 TYR HA H 4.25 0.02 1 737 . 72 TYR CB C 43.4 0.05 1 738 . 72 TYR HB2 H 2.66 0.02 1 739 . 72 TYR HB3 H 2.66 0.02 1 740 . 72 TYR HD1 H 7.13 0.02 1 741 . 72 TYR HD2 H 7.13 0.02 1 742 . 72 TYR HE1 H 6.59 0.02 1 743 . 72 TYR HE2 H 6.59 0.02 1 744 . 72 TYR CD1 C 134.3 0.05 1 745 . 72 TYR CE1 C 118.1 0.05 1 746 . 72 TYR C C 173.6 0.05 1 747 . 73 HIS N N 124.9 0.05 1 748 . 73 HIS H H 9.82 0.02 1 749 . 73 HIS CA C 52.2 0.05 1 750 . 73 HIS HA H 5.15 0.02 1 751 . 73 HIS CB C 30.0 0.05 1 752 . 73 HIS HB2 H 2.71 0.02 2 753 . 73 HIS HB3 H 3.28 0.02 2 754 . 73 HIS CD2 C 121.5 0.05 1 755 . 73 HIS CE1 C 137.1 0.05 1 756 . 73 HIS HD2 H 7.54 0.02 1 757 . 73 HIS HE1 H 8.10 0.02 1 758 . 73 HIS C C 172.7 0.05 1 759 . 74 PHE N N 119.3 0.05 1 760 . 74 PHE H H 9.48 0.02 1 761 . 74 PHE CA C 58.2 0.05 1 762 . 74 PHE HA H 5.19 0.02 1 763 . 74 PHE CB C 42.2 0.05 1 764 . 74 PHE HB2 H 3.44 0.02 2 765 . 74 PHE HB3 H 3.23 0.02 2 766 . 74 PHE HD1 H 7.40 0.02 1 767 . 74 PHE HD2 H 7.40 0.02 1 768 . 74 PHE HE1 H 7.30 0.02 1 769 . 74 PHE HE2 H 7.30 0.02 1 770 . 74 PHE CD1 C 131.8 0.05 1 771 . 74 PHE CE1 C 131.7 0.05 1 772 . 74 PHE CZ C 127.3 0.05 1 773 . 74 PHE HZ H 6.78 0.02 1 774 . 74 PHE C C 175.7 0.05 1 775 . 75 ASP N N 119.9 0.05 1 776 . 75 ASP H H 8.71 0.02 1 777 . 75 ASP CA C 53.7 0.05 1 778 . 75 ASP HA H 5.45 0.02 1 779 . 75 ASP CB C 38.9 0.05 1 780 . 75 ASP HB2 H 2.62 0.02 2 781 . 75 ASP HB3 H 2.78 0.02 2 782 . 75 ASP C C 175.7 0.05 1 783 . 76 LEU N N 121.6 0.05 1 784 . 76 LEU H H 8.65 0.02 1 785 . 76 LEU CA C 55.3 0.05 1 786 . 76 LEU HA H 3.94 0.02 1 787 . 76 LEU CB C 31.7 0.05 1 788 . 76 LEU HB2 H 1.05 0.02 2 789 . 76 LEU HB3 H 1.63 0.02 2 790 . 76 LEU CG C 30.2 0.05 1 791 . 76 LEU HG H 1.43 0.02 1 792 . 76 LEU HD1 H 0.85 0.02 2 793 . 76 LEU HD2 H 0.90 0.02 2 794 . 76 LEU CD1 C 24.8 0.05 1 795 . 76 LEU C C 175.7 0.05 1 796 . 77 LYS N N 129.7 0.05 1 797 . 77 LYS H H 8.76 0.02 1 798 . 77 LYS CA C 54.9 0.05 1 799 . 77 LYS HA H 4.50 0.02 1 800 . 77 LYS CB C 33.3 0.05 1 801 . 77 LYS HB2 H 1.63 0.02 1 802 . 77 LYS HB3 H 1.63 0.02 1 803 . 77 LYS CG C 24.2 0.05 1 804 . 77 LYS HG2 H 1.25 0.02 2 805 . 77 LYS HG3 H 1.45 0.02 2 806 . 77 LYS CD C 28.9 0.05 1 807 . 77 LYS HD2 H 1.61 0.02 1 808 . 77 LYS HD3 H 1.61 0.02 1 809 . 77 LYS CE C 42.3 0.05 1 810 . 77 LYS HE2 H 2.95 0.02 1 811 . 77 LYS HE3 H 2.95 0.02 1 812 . 77 LYS C C 176.2 0.05 1 813 . 78 GLY N N 116.8 0.05 1 814 . 78 GLY H H 8.74 0.02 1 815 . 78 GLY CA C 47.8 0.05 1 816 . 78 GLY HA2 H 3.93 0.02 2 817 . 78 GLY HA3 H 3.54 0.02 2 818 . 78 GLY C C 173.7 0.05 1 819 . 79 ASP N N 124.0 0.05 1 820 . 79 ASP H H 8.51 0.02 1 821 . 79 ASP CA C 54.0 0.05 1 822 . 79 ASP HA H 4.54 0.02 1 823 . 79 ASP CB C 40.9 0.05 1 824 . 79 ASP HB2 H 2.74 0.02 1 825 . 79 ASP HB3 H 2.74 0.02 1 826 . 79 ASP C C 174.9 0.05 1 827 . 80 GLU N N 118.7 0.05 1 828 . 80 GLU H H 7.61 0.02 1 829 . 80 GLU CA C 54.6 0.05 1 830 . 80 GLU HA H 4.76 0.02 1 831 . 80 GLU CB C 34.0 0.05 1 832 . 80 GLU HB2 H 2.02 0.02 1 833 . 80 GLU HB3 H 2.02 0.02 1 834 . 80 GLU CG C 36.3 0.05 1 835 . 80 GLU HG2 H 2.14 0.02 1 836 . 80 GLU HG3 H 2.14 0.02 1 837 . 80 GLU C C 173.6 0.05 1 838 . 81 TRP N N 122.8 0.05 1 839 . 81 TRP H H 8.80 0.02 1 840 . 81 TRP CA C 55.6 0.05 1 841 . 81 TRP HA H 5.33 0.02 1 842 . 81 TRP CB C 30.6 0.05 1 843 . 81 TRP HB2 H 2.75 0.02 2 844 . 81 TRP HB3 H 2.89 0.02 2 845 . 81 TRP CD1 C 127.5 0.05 1 846 . 81 TRP CE3 C 123.3 0.05 1 847 . 81 TRP NE1 N 127.9 0.05 1 848 . 81 TRP HD1 H 7.03 0.02 1 849 . 81 TRP HE3 H 7.59 0.02 1 850 . 81 TRP CZ3 C 120.5 0.05 1 851 . 81 TRP CZ2 C 114.6 0.05 1 852 . 81 TRP HE1 H 9.66 0.02 1 853 . 81 TRP HZ3 H 6.71 0.02 1 854 . 81 TRP CH2 C 124.9 0.05 1 855 . 81 TRP HZ2 H 7.42 0.02 1 856 . 81 TRP HH2 H 6.68 0.02 1 857 . 81 TRP C C 176.3 0.05 1 858 . 82 ILE N N 124.4 0.05 1 859 . 82 ILE H H 9.38 0.02 1 860 . 82 ILE CA C 58.3 0.05 1 861 . 82 ILE HA H 4.95 0.02 1 862 . 82 ILE CB C 40.7 0.05 1 863 . 82 ILE HB H 1.91 0.02 1 864 . 82 ILE HG2 H 0.91 0.02 1 865 . 82 ILE CG2 C 17.0 0.05 1 866 . 82 ILE CG1 C 26.8 0.05 1 867 . 82 ILE HG13 H 1.42 0.02 2 868 . 82 ILE C C 176.2 0.05 1 869 . 83 CYS N N 134.4 0.05 1 870 . 83 CYS H H 9.45 0.02 1 871 . 83 CYS CA C 60.2 0.05 1 872 . 83 CYS HA H 3.84 0.02 1 873 . 83 CYS CB C 29.1 0.05 1 874 . 83 CYS HB2 H 2.60 0.02 2 875 . 83 CYS HB3 H 2.83 0.02 2 876 . 83 CYS C C 177.8 0.05 1 877 . 84 ASP N N 131.4 0.05 1 878 . 84 ASP H H 9.00 0.02 1 879 . 84 ASP CA C 55.4 0.05 1 880 . 84 ASP HA H 4.44 0.02 1 881 . 84 ASP CB C 39.9 0.05 1 882 . 84 ASP HB2 H 2.71 0.02 2 883 . 84 ASP HB3 H 3.14 0.02 2 884 . 84 ASP C C 175.9 0.05 1 885 . 85 ARG N N 123.7 0.05 1 886 . 85 ARG H H 9.47 0.02 1 887 . 85 ARG CA C 57.1 0.05 1 888 . 85 ARG HA H 4.69 0.02 1 889 . 85 ARG HB2 H 1.74 0.02 1 890 . 85 ARG HB3 H 1.74 0.02 1 891 . 85 ARG HG2 H 1.58 0.02 1 892 . 85 ARG HG3 H 1.58 0.02 1 893 . 86 SER CA C 59.2 0.05 1 894 . 86 SER CB C 67.2 0.05 1 895 . 86 SER C C 176.3 0.05 1 896 . 87 GLY N N 111.8 0.05 1 897 . 87 GLY H H 8.02 0.02 1 898 . 87 GLY CA C 46.1 0.05 1 899 . 87 GLY HA2 H 4.21 0.02 2 900 . 87 GLY HA3 H 3.86 0.02 2 901 . 87 GLY C C 173.5 0.05 1 902 . 88 GLU N N 119.6 0.05 1 903 . 88 GLU H H 7.80 0.02 1 904 . 88 GLU CA C 56.4 0.05 1 905 . 88 GLU HA H 4.48 0.02 1 906 . 88 GLU CB C 31.0 0.05 1 907 . 88 GLU HB2 H 1.87 0.02 2 908 . 88 GLU HB3 H 2.25 0.02 2 909 . 88 GLU CG C 36.6 0.05 1 910 . 88 GLU HG2 H 1.91 0.02 2 911 . 88 GLU HG3 H 2.17 0.02 2 912 . 88 GLU C C 176.1 0.05 1 913 . 89 THR N N 111.7 0.05 1 914 . 89 THR H H 9.32 0.02 1 915 . 89 THR CA C 61.4 0.05 1 916 . 89 THR HA H 5.24 0.02 1 917 . 89 THR CB C 71.7 0.05 1 918 . 89 THR HB H 4.80 0.02 1 919 . 89 THR HG2 H 1.48 0.02 1 920 . 89 THR C C 175.5 0.05 1 921 . 90 PHE N N 120.5 0.05 1 922 . 90 PHE H H 8.28 0.02 1 923 . 90 PHE CA C 61.4 0.05 1 924 . 90 PHE HA H 4.16 0.02 1 925 . 90 PHE CB C 40.4 0.05 1 926 . 90 PHE HB2 H 2.71 0.02 1 927 . 90 PHE HB3 H 2.71 0.02 1 928 . 90 PHE HD1 H 7.26 0.02 1 929 . 90 PHE HD2 H 7.26 0.02 1 930 . 90 PHE HE1 H 6.93 0.02 1 931 . 90 PHE HE2 H 6.93 0.02 1 932 . 90 PHE CD1 C 132.7 0.05 1 933 . 90 PHE CE1 C 130.3 0.05 1 934 . 90 PHE CZ C 122.3 0.05 1 935 . 90 PHE HZ H 7.05 0.02 1 936 . 90 PHE C C 175.7 0.05 1 937 . 91 TRP N N 114.9 0.05 1 938 . 91 TRP H H 7.28 0.02 1 939 . 91 TRP CA C 59.4 0.05 1 940 . 91 TRP HA H 4.20 0.02 1 941 . 91 TRP CB C 29.2 0.05 1 942 . 91 TRP HB2 H 3.29 0.02 2 943 . 91 TRP HB3 H 3.06 0.02 2 944 . 91 TRP CD1 C 128.3 0.05 1 945 . 91 TRP CE3 C 121.9 0.05 1 946 . 91 TRP NE1 N 128.9 0.05 1 947 . 91 TRP HD1 H 7.69 0.02 1 948 . 91 TRP HE3 H 7.37 0.02 1 949 . 91 TRP HE1 H 10.45 0.02 1 950 . 91 TRP C C 178.2 0.05 1 951 . 92 ASP N N 117.4 0.05 1 952 . 92 ASP H H 7.57 0.02 1 953 . 92 ASP CA C 57.8 0.05 1 954 . 92 ASP HA H 4.41 0.02 1 955 . 92 ASP CB C 39.7 0.05 1 956 . 92 ASP HB2 H 2.71 0.02 2 957 . 92 ASP HB3 H 2.89 0.02 2 958 . 92 ASP C C 179.1 0.05 1 959 . 93 LEU N N 120.1 0.05 1 960 . 93 LEU H H 7.74 0.02 1 961 . 93 LEU CA C 57.8 0.05 1 962 . 93 LEU HA H 3.94 0.02 1 963 . 93 LEU CB C 41.6 0.05 1 964 . 93 LEU HB2 H 0.65 0.02 2 965 . 93 LEU HB3 H 1.47 0.02 2 966 . 93 LEU CG C 25.9 0.05 1 967 . 93 LEU HG H 1.36 0.02 1 968 . 93 LEU HD1 H 0.40 0.02 2 969 . 93 LEU HD2 H 0.46 0.02 2 970 . 93 LEU CD1 C 21.7 0.05 1 971 . 93 LEU CD2 C 22.0 0.05 1 972 . 93 LEU C C 179.6 0.05 1 973 . 94 LEU N N 120.6 0.05 1 974 . 94 LEU H H 8.68 0.02 1 975 . 94 LEU CA C 58.3 0.05 1 976 . 94 LEU HA H 3.75 0.02 1 977 . 94 LEU CB C 40.4 0.05 1 978 . 94 LEU HB2 H 1.28 0.02 1 979 . 94 LEU HB3 H 1.28 0.02 1 980 . 94 LEU CG C 27.1 0.05 1 981 . 94 LEU HG H 0.62 0.02 1 982 . 94 LEU HD1 H 0.16 0.02 2 983 . 94 LEU HD2 H 0.29 0.02 2 984 . 94 LEU CD1 C 22.6 0.05 1 985 . 94 LEU CD2 C 23.3 0.05 1 986 . 94 LEU C C 178.4 0.05 1 987 . 95 GLU N N 117.3 0.05 1 988 . 95 GLU H H 8.49 0.02 1 989 . 95 GLU CA C 60.5 0.05 1 990 . 95 GLU HA H 4.01 0.02 1 991 . 95 GLU CB C 29.3 0.05 1 992 . 95 GLU HB2 H 2.19 0.02 1 993 . 95 GLU HB3 H 2.19 0.02 1 994 . 95 GLU CG C 40.1 0.05 1 995 . 95 GLU HG2 H 2.42 0.02 1 996 . 95 GLU HG3 H 2.42 0.02 1 997 . 95 GLU C C 180.2 0.05 1 998 . 96 GLN N N 120.4 0.05 1 999 . 96 GLN H H 8.04 0.02 1 1000 . 96 GLN CA C 59.5 0.05 1 1001 . 96 GLN HA H 4.12 0.02 1 1002 . 96 GLN CB C 30.4 0.05 1 1003 . 96 GLN HB2 H 1.94 0.02 2 1004 . 96 GLN HB3 H 2.18 0.02 2 1005 . 96 GLN CG C 34.1 0.05 1 1006 . 96 GLN HG2 H 2.32 0.02 2 1007 . 96 GLN HG3 H 2.50 0.02 2 1008 . 96 GLN NE2 N 111.3 0.05 1 1009 . 96 GLN HE21 H 7.42 0.02 2 1010 . 96 GLN HE22 H 6.89 0.02 2 1011 . 96 GLN C C 178.4 0.05 1 1012 . 97 ALA N N 122.2 0.05 1 1013 . 97 ALA H H 8.17 0.02 1 1014 . 97 ALA CA C 55.0 0.05 1 1015 . 97 ALA HA H 4.21 0.02 1 1016 . 97 ALA HB H 1.53 0.02 1 1017 . 97 ALA CB C 19.0 0.05 1 1018 . 97 ALA C C 179.3 0.05 1 1019 . 98 ALA N N 119.7 0.05 1 1020 . 98 ALA H H 9.28 0.02 1 1021 . 98 ALA CA C 54.8 0.05 1 1022 . 98 ALA HA H 3.83 0.02 1 1023 . 98 ALA HB H 1.48 0.02 1 1024 . 98 ALA CB C 17.4 0.05 1 1025 . 98 ALA C C 178.3 0.05 1 1026 . 99 THR N N 115.6 0.05 1 1027 . 99 THR H H 8.21 0.02 1 1028 . 99 THR CA C 65.5 0.05 1 1029 . 99 THR HA H 4.72 0.02 1 1030 . 99 THR CB C 69.6 0.05 1 1031 . 99 THR HB H 4.41 0.02 1 1032 . 99 THR HG2 H 1.10 0.02 1 1033 . 99 THR CG2 C 20.2 0.05 1 1034 . 99 THR C C 177.5 0.05 1 1035 . 100 GLN N N 121.0 0.05 1 1036 . 100 GLN H H 7.70 0.02 1 1037 . 100 GLN CA C 59.0 0.05 1 1038 . 100 GLN HA H 3.88 0.02 1 1039 . 100 GLN CB C 28.3 0.05 1 1040 . 100 GLN HB2 H 2.13 0.02 1 1041 . 100 GLN HB3 H 2.13 0.02 1 1042 . 100 GLN CG C 33.9 0.05 1 1043 . 100 GLN HG2 H 2.40 0.02 2 1044 . 100 GLN HG3 H 2.44 0.02 2 1045 . 100 GLN NE2 N 110.7 0.05 1 1046 . 100 GLN HE21 H 7.39 0.02 2 1047 . 100 GLN HE22 H 6.80 0.02 2 1048 . 100 GLN C C 178.6 0.05 1 1049 . 101 GLN N N 116.5 0.05 1 1050 . 101 GLN H H 7.93 0.02 1 1051 . 101 GLN CA C 58.7 0.05 1 1052 . 101 GLN HA H 3.84 0.02 1 1053 . 101 GLN CB C 27.7 0.05 1 1054 . 101 GLN HB2 H 1.99 0.02 1 1055 . 101 GLN HB3 H 1.99 0.02 1 1056 . 101 GLN CG C 36.7 0.05 1 1057 . 101 GLN HG2 H 2.39 0.02 2 1058 . 101 GLN HG3 H 2.42 0.02 2 1059 . 101 GLN NE2 N 107.2 0.05 1 1060 . 101 GLN HE21 H 7.09 0.02 2 1061 . 101 GLN HE22 H 6.55 0.02 2 1062 . 101 GLN C C 176.5 0.05 1 1063 . 102 ALA N N 118.9 0.05 1 1064 . 102 ALA H H 8.39 0.02 1 1065 . 102 ALA CA C 53.3 0.05 1 1066 . 102 ALA HA H 4.35 0.02 1 1067 . 102 ALA HB H 1.56 0.02 1 1068 . 102 ALA CB C 19.6 0.05 1 1069 . 102 ALA C C 178.9 0.05 1 1070 . 103 GLY N N 103.9 0.05 1 1071 . 103 GLY H H 7.58 0.02 1 1072 . 103 GLY CA C 45.6 0.05 1 1073 . 103 GLY HA2 H 4.06 0.02 2 1074 . 103 GLY HA3 H 3.73 0.02 2 1075 . 103 GLY C C 173.1 0.05 1 1076 . 104 GLU N N 115.1 0.05 1 1077 . 104 GLU H H 7.72 0.02 1 1078 . 104 GLU CA C 53.9 0.05 1 1079 . 104 GLU HA H 4.68 0.02 1 1080 . 104 GLU CB C 32.3 0.05 1 1081 . 104 GLU HB2 H 2.07 0.02 1 1082 . 104 GLU HB3 H 2.07 0.02 1 1083 . 104 GLU CG C 35.2 0.05 1 1084 . 104 GLU HG2 H 2.11 0.02 1 1085 . 104 GLU HG3 H 2.11 0.02 1 1086 . 104 GLU C C 173.1 0.05 1 1087 . 105 THR N N 115.0 0.05 1 1088 . 105 THR H H 8.42 0.02 1 1089 . 105 THR CA C 65.2 0.05 1 1090 . 105 THR HA H 3.92 0.02 1 1091 . 105 THR CB C 69.4 0.05 1 1092 . 105 THR HB H 3.88 0.02 1 1093 . 105 THR HG2 H 1.10 0.02 1 1094 . 105 THR CG2 C 21.4 0.05 1 1095 . 105 THR C C 174.6 0.05 1 1096 . 106 VAL N N 130.4 0.05 1 1097 . 106 VAL H H 8.34 0.02 1 1098 . 106 VAL CA C 61.9 0.05 1 1099 . 106 VAL HA H 4.04 0.02 1 1100 . 106 VAL CB C 32.9 0.05 1 1101 . 106 VAL HB H 1.76 0.02 1 1102 . 106 VAL HG1 H 0.10 0.02 2 1103 . 106 VAL HG2 H 0.60 0.02 2 1104 . 106 VAL CG1 C 20.1 0.05 1 1105 . 106 VAL C C 173.7 0.05 1 1106 . 107 SER N N 118.2 0.05 1 1107 . 107 SER H H 7.76 0.02 1 1108 . 107 SER CA C 56.0 0.05 1 1109 . 107 SER HA H 4.53 0.02 1 1110 . 107 SER CB C 65.0 0.05 1 1111 . 107 SER HB2 H 3.62 0.02 1 1112 . 107 SER HB3 H 3.62 0.02 1 1113 . 107 SER C C 174.4 0.05 1 1114 . 108 PHE N N 124.1 0.05 1 1115 . 108 PHE H H 9.68 0.02 1 1116 . 108 PHE CA C 58.4 0.05 1 1117 . 108 PHE HA H 4.45 0.02 1 1118 . 108 PHE CB C 41.7 0.05 1 1119 . 108 PHE HB2 H 2.54 0.02 2 1120 . 108 PHE HB3 H 2.66 0.02 2 1121 . 108 PHE HD1 H 7.30 0.02 1 1122 . 108 PHE HD2 H 7.30 0.02 1 1123 . 108 PHE HE1 H 7.06 0.02 1 1124 . 108 PHE HE2 H 7.06 0.02 1 1125 . 108 PHE CD1 C 131.3 0.05 1 1126 . 108 PHE CE1 C 130.3 0.05 1 1127 . 108 PHE CZ C 132.1 0.05 1 1128 . 108 PHE HZ H 6.74 0.02 1 1129 . 108 PHE C C 173.8 0.05 1 1130 . 109 ARG N N 125.3 0.05 1 1131 . 109 ARG H H 7.54 0.02 1 1132 . 109 ARG CA C 57.2 0.05 1 1133 . 109 ARG HA H 4.00 0.02 1 1134 . 109 ARG HB2 H 1.59 0.02 2 1135 . 109 ARG HB3 H 1.76 0.02 2 1136 . 109 ARG HG2 H 1.36 0.02 2 1137 . 109 ARG HG3 H 1.17 0.02 2 stop_ save_