data_6448 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the hypothetical protein ytfP from Escherichia coli. Northeast Structural Genomics target ER111. ; _BMRB_accession_number 6448 _BMRB_flat_file_name bmr6448.str _Entry_type original _Submission_date 2004-12-28 _Accession_date 2004-12-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini J. M. . 2 Huang Y. J. . 3 Swapna G. V.T. . 4 Paranji R. K. . 5 Xiao R. . . 6 Shastry R. . . 7 Acton T. B. . 8 Cort J. R. . 9 Kennedy M. A. . 10 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 671 "13C chemical shifts" 508 "15N chemical shifts" 127 "coupling constants" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-03 update BMRB 'added time domain data' 2006-01-10 update author 'correct one ambiguity code' 2005-10-20 update author 'update the experimental source' 2005-06-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N Resonance Assignments for Escherichia coli ytfP, a Member of the Broadly Conserved UPF0131 Protein Domain Family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini J. M. . 2 Swapna G. V.T. . 3 Huang Y. J. . 4 Rajan P. K. . 5 Xiao R. . . 6 Shastry R. . . 7 Acton T. B. . 8 Cort J. R. . 9 Kennedy M. A. . 10 Montelione G. T. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 197 _Page_last 197 _Year 2005 _Details . loop_ _Keyword ER111 'NMR structure' AUTOSTRUCTURE 'Northeast Structural Genomics Consortium' NESG 'Protein Structure Initiative' PSI 'Structural Genomics' stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'Hypothetical UPF0131 protein ytfP' _Abbreviation_common 'Hypothetical UPF0131 protein ytfP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hypothetical UPF0131 protein ytfP' $ytfP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ytfP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical UPF0131 protein ytfP' _Abbreviation_common 'Hypothetical UPF0131 protein ytfP' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MRIFVYGSLRHKQGNSHWMT NAQLLGDFSIDNYQLYSLGH YPGAVPGNGTVHGEVYRIDN ATLAELDALRTRGGEYARQL IQTPYGSAWMYVYQRPVDGL KLIESGDWLDRDKLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ILE 4 PHE 5 VAL 6 TYR 7 GLY 8 SER 9 LEU 10 ARG 11 HIS 12 LYS 13 GLN 14 GLY 15 ASN 16 SER 17 HIS 18 TRP 19 MET 20 THR 21 ASN 22 ALA 23 GLN 24 LEU 25 LEU 26 GLY 27 ASP 28 PHE 29 SER 30 ILE 31 ASP 32 ASN 33 TYR 34 GLN 35 LEU 36 TYR 37 SER 38 LEU 39 GLY 40 HIS 41 TYR 42 PRO 43 GLY 44 ALA 45 VAL 46 PRO 47 GLY 48 ASN 49 GLY 50 THR 51 VAL 52 HIS 53 GLY 54 GLU 55 VAL 56 TYR 57 ARG 58 ILE 59 ASP 60 ASN 61 ALA 62 THR 63 LEU 64 ALA 65 GLU 66 LEU 67 ASP 68 ALA 69 LEU 70 ARG 71 THR 72 ARG 73 GLY 74 GLY 75 GLU 76 TYR 77 ALA 78 ARG 79 GLN 80 LEU 81 ILE 82 GLN 83 THR 84 PRO 85 TYR 86 GLY 87 SER 88 ALA 89 TRP 90 MET 91 TYR 92 VAL 93 TYR 94 GLN 95 ARG 96 PRO 97 VAL 98 ASP 99 GLY 100 LEU 101 LYS 102 LEU 103 ILE 104 GLU 105 SER 106 GLY 107 ASP 108 TRP 109 LEU 110 ASP 111 ARG 112 ASP 113 LYS 114 LEU 115 GLU 116 HIS 117 HIS 118 HIS 119 HIS 120 HIS 121 HIS 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 PDB 1XHS "Solution Nmr Structure Of Protein Ytfp From Escherichia Coli. Northeast Structural Genomics Consortium Target Er111" 100.00 121 100.00 100.00 3.80e-83 DBJ BAB38623 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 93.39 113 100.00 100.00 8.71e-77 DBJ BAE78223 "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 93.39 113 100.00 100.00 8.71e-77 DBJ BAG80052 "conserved hypothetical protein [Escherichia coli SE11]" 93.39 113 100.00 100.00 8.71e-77 DBJ BAI28527 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 93.39 113 100.00 100.00 8.71e-77 DBJ BAI33701 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 93.39 113 100.00 100.00 8.71e-77 EMBL CAP78743 "UPF0131 protein ytfP [Escherichia coli LF82]" 93.39 113 100.00 100.00 8.71e-77 EMBL CAQ34574 "conserved protein [Escherichia coli BL21(DE3)]" 93.39 113 100.00 100.00 8.71e-77 EMBL CAQ91721 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 93.39 113 100.00 100.00 8.71e-77 EMBL CAR01197 "conserved hypothetical protein [Escherichia coli IAI1]" 93.39 113 100.00 100.00 8.71e-77 EMBL CAR05964 "conserved hypothetical protein [Escherichia coli S88]" 93.39 113 99.12 99.12 1.03e-75 GB AAA97119 "ORF_o113 [Escherichia coli str. K-12 substr. MG1655]" 93.39 113 100.00 100.00 8.71e-77 GB AAC77179 "GGCT-like protein [Escherichia coli str. K-12 substr. MG1655]" 93.39 113 100.00 100.00 8.71e-77 GB AAG59420 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 93.39 113 100.00 100.00 8.71e-77 GB AAN45683 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 93.39 113 100.00 100.00 8.71e-77 GB AAN83741 "Hypothetical protein ytfP [Escherichia coli CFT073]" 93.39 113 100.00 100.00 8.71e-77 REF NP_290854 "hypothetical protein Z5833 [Escherichia coli O157:H7 str. EDL933]" 93.39 113 100.00 100.00 8.71e-77 REF NP_313227 "hypothetical protein ECs5200 [Escherichia coli O157:H7 str. Sakai]" 93.39 113 100.00 100.00 8.71e-77 REF NP_418643 "GGCT-like protein [Escherichia coli str. K-12 substr. MG1655]" 93.39 113 100.00 100.00 8.71e-77 REF NP_709976 "hypothetical protein SF4265 [Shigella flexneri 2a str. 301]" 93.39 113 100.00 100.00 8.71e-77 REF NP_757167 "hypothetical protein c5320 [Escherichia coli CFT073]" 93.39 113 100.00 100.00 8.71e-77 SP P0AE48 "RecName: Full=Gamma-glutamylcyclotransferase family protein YtfP [Escherichia coli K-12]" 93.39 113 100.00 100.00 8.71e-77 SP P0AE49 "RecName: Full=Gamma-glutamylcyclotransferase family protein YtfP [Escherichia coli CFT073]" 93.39 113 100.00 100.00 8.71e-77 SP P0AE50 "RecName: Full=Gamma-glutamylcyclotransferase family protein YtfP [Escherichia coli O157:H7]" 93.39 113 100.00 100.00 8.71e-77 SP P0AE51 "RecName: Full=Gamma-glutamylcyclotransferase family protein YtfP [Shigella flexneri]" 93.39 113 100.00 100.00 8.71e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ytfP '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 _Details $ytfP 'recombinant technology' 'Escherichia coli' Escherichia coli BL21-MGK PET21 'plasmid: ER111-21.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ytfP 1.3 mM '[U-13C; U-15N]' NH4OAC 20 mM . CACL2 5 mM . NaCL 0.1 M . DTT 10 mM . NAN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ytfP 1.3 mM '[U-13C; U-15N]' NH4OAC 20 mM . CACL2 5 mM . NaCL 0.1 M . DTT 10 mM . NAN3 0.02 % . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ytfP 1.1 mM '[U-5% 13C; U-15N]' NH4OAC 20 mM . CACL2 5 mM . NaCL 0.1 M . DTT 10 mM . NAN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_AUTOSTRUCTURE_2.1.0_XPLOR-NIH_2.0.6_CNS _Saveframe_category software _Name 'AUTOSTRUCTURE 2.1.0, XPLOR-NIH 2.0.6, CNS' _Version 1.1 loop_ _Task refinement stop_ _Details 'HUANG, MONTELIONE (AUTOSTRUCTURE), SCHWIETERS, CLORE (XPLOR-NIH), BRUNGER (CNS)' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 2.3 loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.91 loop_ _Task 'structure solution' stop_ _Details . save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.14 loop_ _Task 'structure solution' stop_ _Details . save_ save_HYPER _Saveframe_category software _Name HYPER _Version 3.2 loop_ _Task 'structure solution' stop_ _Details . save_ save_PDBSTAT _Saveframe_category software _Name PDBSTAT _Version 3.27 loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label . save_ save_3D_13C-SEPARATED_NOESY_(aliph)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY (aliph)' _Sample_label . save_ save_4D_13C-SEPARATED_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-SEPARATED NOESY' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HIGH_RESOLUTION_CH-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HIGH RESOLUTION CH-HSQC' _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_HCCH_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _Sample_label . save_ save_3D_13C-SEPARATED_NOESY_(arom)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY (arom)' _Sample_label . save_ save_3D_HNCOCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCACB' _Sample_label . save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_HNCOCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label . save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label . save_ save_HCCONH_15 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_CCONH_16 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HACANH_17 _Saveframe_category NMR_applied_experiment _Experiment_name HACANH _Sample_label . save_ save_HACACONH_18 _Saveframe_category NMR_applied_experiment _Experiment_name HACACONH _Sample_label . save_ save_HBCBcgcdHD_19 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBcgcdHD _Sample_label . save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-SEPARATED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HIGH RESOLUTION CH-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_16 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_17 _Saveframe_category NMR_applied_experiment _Experiment_name HACANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_18 _Saveframe_category NMR_applied_experiment _Experiment_name HACACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_19 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBcgcdHD _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH temperature 293 . K 'ionic strength' 100 . mM pressure 1 . atm 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 . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hypothetical UPF0131 protein ytfP' _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 MET HA H 4.401 0.02 1 2 . 1 MET HB2 H 2.327 0.02 1 3 . 1 MET HB3 H 2.327 0.02 1 4 . 1 MET HG2 H 2.732 0.02 1 5 . 1 MET HG3 H 2.732 0.02 1 6 . 1 MET HE H 2.102 0.02 1 7 . 1 MET C C 171.884 0.15 1 8 . 1 MET CA C 55.182 0.15 1 9 . 1 MET CB C 32.898 0.15 1 10 . 1 MET CG C 31.365 0.15 1 11 . 1 MET CE C 17.025 0.15 1 12 . 2 ARG H H 9.020 0.02 1 13 . 2 ARG HA H 5.832 0.02 1 14 . 2 ARG HB2 H 2.118 0.02 2 15 . 2 ARG HB3 H 1.471 0.02 2 16 . 2 ARG HG2 H 1.410 0.02 2 17 . 2 ARG HG3 H 1.556 0.02 2 18 . 2 ARG HD2 H 3.256 0.02 2 19 . 2 ARG HD3 H 2.334 0.02 2 20 . 2 ARG HE H 7.591 0.02 1 21 . 2 ARG C C 175.031 0.15 1 22 . 2 ARG CA C 54.859 0.15 1 23 . 2 ARG CB C 34.091 0.15 1 24 . 2 ARG CG C 28.665 0.15 1 25 . 2 ARG CD C 43.074 0.15 1 26 . 2 ARG N N 120.528 0.15 1 27 . 2 ARG NE N 83.197 0.15 1 28 . 3 ILE H H 9.442 0.02 1 29 . 3 ILE HA H 5.407 0.02 1 30 . 3 ILE HB H 1.715 0.02 1 31 . 3 ILE HG12 H 1.142 0.02 2 32 . 3 ILE HG13 H 1.746 0.02 2 33 . 3 ILE HG2 H 1.116 0.02 1 34 . 3 ILE HD1 H 0.804 0.02 1 35 . 3 ILE C C 171.762 0.15 1 36 . 3 ILE CA C 58.481 0.15 1 37 . 3 ILE CB C 43.382 0.15 1 38 . 3 ILE CG1 C 27.991 0.15 1 39 . 3 ILE CG2 C 17.102 0.15 1 40 . 3 ILE CD1 C 14.968 0.15 1 41 . 3 ILE N N 118.219 0.15 1 42 . 4 PHE H H 9.506 0.02 1 43 . 4 PHE HA H 5.569 0.02 1 44 . 4 PHE HB2 H 3.018 0.02 2 45 . 4 PHE HB3 H 2.705 0.02 2 46 . 4 PHE HD1 H 7.227 0.02 1 47 . 4 PHE HD2 H 7.227 0.02 1 48 . 4 PHE HE1 H 7.176 0.02 1 49 . 4 PHE HE2 H 7.176 0.02 1 50 . 4 PHE HZ H 7.197 0.02 1 51 . 4 PHE C C 173.110 0.15 1 52 . 4 PHE CA C 55.429 0.15 1 53 . 4 PHE CB C 41.623 0.15 1 54 . 4 PHE CD1 C 130.591 0.15 1 55 . 4 PHE CE1 C 129.907 0.15 1 56 . 4 PHE CD2 C 130.591 0.15 1 57 . 4 PHE CE2 C 129.907 0.15 1 58 . 4 PHE CZ C 127.732 0.15 1 59 . 4 PHE N N 128.986 0.15 1 60 . 5 VAL H H 9.110 0.02 1 61 . 5 VAL HA H 4.497 0.02 1 62 . 5 VAL HB H 2.167 0.02 1 63 . 5 VAL HG1 H 0.764 0.02 1 64 . 5 VAL HG2 H 0.937 0.02 1 65 . 5 VAL C C 174.505 0.15 1 66 . 5 VAL CA C 59.153 0.15 1 67 . 5 VAL CB C 34.092 0.15 1 68 . 5 VAL CG1 C 22.744 0.15 1 69 . 5 VAL CG2 C 19.706 0.15 1 70 . 5 VAL N N 119.916 0.15 1 71 . 6 TYR H H 7.693 0.02 1 72 . 6 TYR HA H 5.033 0.02 1 73 . 6 TYR HB2 H 3.297 0.02 2 74 . 6 TYR HB3 H 2.125 0.02 2 75 . 6 TYR HD1 H 6.729 0.02 1 76 . 6 TYR HD2 H 6.729 0.02 1 77 . 6 TYR C C 175.272 0.15 1 78 . 6 TYR CA C 55.323 0.15 1 79 . 6 TYR CB C 40.120 0.15 1 80 . 6 TYR CD1 C 132.835 0.15 1 81 . 6 TYR CD2 C 132.835 0.15 1 82 . 6 TYR N N 116.954 0.15 1 83 . 7 GLY H H 7.527 0.02 1 84 . 7 GLY HA2 H 4.073 0.02 2 85 . 7 GLY HA3 H 4.096 0.02 2 86 . 7 GLY C C 174.019 0.15 1 87 . 7 GLY CA C 45.035 0.15 1 88 . 7 GLY N N 115.535 0.15 1 89 . 8 SER H H 8.319 0.02 1 90 . 8 SER HA H 4.222 0.02 1 91 . 8 SER HB2 H 3.926 0.02 1 92 . 8 SER HB3 H 3.926 0.02 1 93 . 8 SER C C 174.649 0.15 1 94 . 8 SER CA C 60.794 0.15 1 95 . 8 SER CB C 63.395 0.15 1 96 . 8 SER N N 120.967 0.15 1 97 . 9 LEU H H 7.789 0.02 1 98 . 9 LEU HA H 4.192 0.02 1 99 . 9 LEU HB2 H 1.303 0.02 2 100 . 9 LEU HB3 H 0.922 0.02 2 101 . 9 LEU HG H 1.196 0.02 1 102 . 9 LEU HD1 H 0.159 0.02 1 103 . 9 LEU HD2 H 0.179 0.02 1 104 . 9 LEU C C 177.308 0.15 1 105 . 9 LEU CA C 55.767 0.15 1 106 . 9 LEU CB C 40.479 0.15 1 107 . 9 LEU CG C 26.832 0.15 1 108 . 9 LEU CD1 C 25.147 0.15 1 109 . 9 LEU CD2 C 21.805 0.15 1 110 . 9 LEU N N 120.260 0.15 1 111 . 10 ARG H H 7.679 0.02 1 112 . 10 ARG HA H 4.113 0.02 1 113 . 10 ARG HB2 H 1.659 0.02 2 114 . 10 ARG HB3 H 2.112 0.02 2 115 . 10 ARG HG2 H 1.877 0.02 2 116 . 10 ARG HG3 H 1.473 0.02 2 117 . 10 ARG HD2 H 3.427 0.02 2 118 . 10 ARG HD3 H 3.009 0.02 2 119 . 10 ARG C C 177.210 0.15 1 120 . 10 ARG CA C 57.837 0.15 1 121 . 10 ARG CB C 31.578 0.15 1 122 . 10 ARG CG C 28.292 0.15 1 123 . 10 ARG CD C 44.477 0.15 1 124 . 10 ARG N N 115.407 0.15 1 125 . 12 LYS HA H 4.032 0.02 1 126 . 12 LYS HB2 H 1.918 0.02 2 127 . 12 LYS HB3 H 1.743 0.02 2 128 . 12 LYS HG2 H 1.308 0.02 1 129 . 12 LYS HG3 H 1.308 0.02 1 130 . 12 LYS HD2 H 1.653 0.02 1 131 . 12 LYS HD3 H 1.653 0.02 1 132 . 12 LYS HE2 H 2.994 0.02 1 133 . 12 LYS HE3 H 2.994 0.02 1 134 . 12 LYS C C 174.226 0.15 1 135 . 12 LYS CA C 57.442 0.15 1 136 . 12 LYS CB C 31.799 0.15 1 137 . 12 LYS CD C 29.262 0.15 1 138 . 12 LYS CE C 42.312 0.15 1 139 . 12 LYS CG C 25.514 0.15 1 140 . 13 GLN HA H 4.410 0.02 1 141 . 13 GLN HB2 H 2.145 0.02 1 142 . 13 GLN HB3 H 2.145 0.02 1 143 . 13 GLN HG2 H 2.362 0.02 1 144 . 13 GLN HG3 H 2.362 0.02 1 145 . 13 GLN HE21 H 7.499 0.02 1 146 . 13 GLN HE22 H 6.923 0.02 1 147 . 13 GLN C C 176.209 0.15 1 148 . 13 GLN CA C 55.691 0.15 1 149 . 13 GLN CB C 29.351 0.15 1 150 . 13 GLN CG C 34.062 0.15 1 151 . 13 GLN NE2 N 113.274 0.15 1 152 . 14 GLY H H 8.310 0.02 1 153 . 14 GLY HA2 H 4.012 0.02 2 154 . 14 GLY HA3 H 3.831 0.02 2 155 . 14 GLY C C 173.786 0.15 1 156 . 14 GLY CA C 45.881 0.15 1 157 . 14 GLY N N 108.687 0.15 1 158 . 15 ASN H H 8.236 0.02 1 159 . 15 ASN HA H 4.791 0.02 1 160 . 15 ASN HB2 H 2.780 0.02 1 161 . 15 ASN HB3 H 2.780 0.02 1 162 . 15 ASN HD21 H 6.950 0.02 2 163 . 15 ASN HD22 H 7.550 0.02 2 164 . 15 ASN C C 175.358 0.15 1 165 . 15 ASN CA C 52.877 0.15 1 166 . 15 ASN CB C 38.919 0.15 1 167 . 15 ASN N N 118.592 0.15 1 168 . 15 ASN ND2 N 112.900 0.15 1 169 . 16 SER H H 8.381 0.02 1 170 . 16 SER HA H 4.229 0.02 1 171 . 16 SER HB2 H 3.852 0.02 1 172 . 16 SER HB3 H 3.852 0.02 1 173 . 16 SER C C 175.974 0.15 1 174 . 16 SER CA C 60.221 0.15 1 175 . 16 SER CB C 63.434 0.15 1 176 . 16 SER N N 116.228 0.15 1 177 . 17 HIS H H 8.677 0.02 1 178 . 17 HIS HA H 4.418 0.02 1 179 . 17 HIS HB2 H 3.191 0.02 1 180 . 17 HIS HB3 H 3.191 0.02 1 181 . 17 HIS HD2 H 7.057 0.02 1 182 . 17 HIS C C 176.178 0.15 1 183 . 17 HIS CA C 57.959 0.15 1 184 . 17 HIS CB C 28.349 0.15 1 185 . 17 HIS CD2 C 118.233 0.15 1 186 . 17 HIS N N 121.389 0.15 1 187 . 18 TRP H H 7.997 0.02 1 188 . 18 TRP HA H 4.343 0.02 1 189 . 18 TRP HB2 H 3.109 0.02 1 190 . 18 TRP HB3 H 3.109 0.02 1 191 . 18 TRP HD1 H 6.925 0.02 1 192 . 18 TRP HE1 H 9.497 0.02 1 193 . 18 TRP HE3 H 7.254 0.02 1 194 . 18 TRP HZ2 H 6.664 0.02 1 195 . 18 TRP HZ3 H 6.718 0.02 1 196 . 18 TRP HH2 H 6.668 0.02 1 197 . 18 TRP C C 176.581 0.15 1 198 . 18 TRP CA C 58.973 0.15 1 199 . 18 TRP CB C 29.613 0.15 1 200 . 18 TRP CD1 C 125.465 0.15 1 201 . 18 TRP CE3 C 118.872 0.15 1 202 . 18 TRP CZ2 C 113.014 0.15 1 203 . 18 TRP CZ3 C 119.947 0.15 1 204 . 18 TRP CH2 C 122.461 0.15 1 205 . 18 TRP N N 120.339 0.15 1 206 . 18 TRP NE1 N 128.019 0.15 1 207 . 19 MET H H 7.859 0.02 1 208 . 19 MET HE H 1.665 0.02 1 209 . 19 MET CA C 56.758 0.15 1 210 . 19 MET CB C 32.153 0.15 1 211 . 19 MET CE C 16.511 0.15 1 212 . 19 MET N N 115.203 0.15 1 213 . 20 THR H H 7.769 0.02 1 214 . 20 THR HA H 4.048 0.02 1 215 . 20 THR HB H 4.113 0.02 1 216 . 20 THR HG2 H 1.189 0.02 1 217 . 20 THR C C 175.078 0.15 1 218 . 20 THR CA C 64.681 0.15 1 219 . 20 THR CB C 69.384 0.15 1 220 . 20 THR CG2 C 21.549 0.15 1 221 . 20 THR N N 113.245 0.15 1 222 . 21 ASN H H 8.082 0.02 1 223 . 21 ASN HA H 4.748 0.02 1 224 . 21 ASN HB2 H 2.833 0.02 2 225 . 21 ASN HB3 H 2.577 0.02 2 226 . 21 ASN HD21 H 6.865 0.02 2 227 . 21 ASN HD22 H 7.577 0.02 2 228 . 21 ASN C C 174.287 0.15 1 229 . 21 ASN CA C 53.851 0.15 1 230 . 21 ASN CB C 39.607 0.15 1 231 . 21 ASN N N 118.027 0.15 1 232 . 21 ASN ND2 N 113.713 0.15 1 233 . 22 ALA H H 7.641 0.02 1 234 . 22 ALA HA H 4.652 0.02 1 235 . 22 ALA HB H 0.641 0.02 1 236 . 22 ALA C C 176.805 0.15 1 237 . 22 ALA CA C 51.964 0.15 1 238 . 22 ALA CB C 20.294 0.15 1 239 . 22 ALA N N 123.308 0.15 1 240 . 23 GLN H H 8.540 0.02 1 241 . 23 GLN HA H 4.713 0.02 1 242 . 23 GLN HB2 H 2.009 0.02 1 243 . 23 GLN HB3 H 2.009 0.02 1 244 . 23 GLN HG2 H 2.309 0.02 2 245 . 23 GLN HG3 H 2.223 0.02 2 246 . 23 GLN HE21 H 7.521 0.02 1 247 . 23 GLN HE22 H 6.810 0.02 1 248 . 23 GLN C C 175.041 0.15 1 249 . 23 GLN CA C 54.212 0.15 1 250 . 23 GLN CB C 30.946 0.15 1 251 . 23 GLN CG C 33.352 0.15 1 252 . 23 GLN N N 120.544 0.15 1 253 . 23 GLN NE2 N 112.381 0.15 1 254 . 24 LEU H H 8.995 0.02 1 255 . 24 LEU HA H 3.431 0.02 1 256 . 24 LEU HB2 H 1.682 0.02 2 257 . 24 LEU HB3 H 1.219 0.02 2 258 . 24 LEU HG H 0.948 0.02 1 259 . 24 LEU HD1 H 0.313 0.02 1 260 . 24 LEU HD2 H 0.782 0.02 1 261 . 24 LEU C C 176.279 0.15 1 262 . 24 LEU CA C 56.283 0.15 1 263 . 24 LEU CB C 41.605 0.15 1 264 . 24 LEU CG C 26.916 0.15 1 265 . 24 LEU CD1 C 21.528 0.15 1 266 . 24 LEU CD2 C 25.947 0.15 1 267 . 24 LEU N N 129.402 0.15 1 268 . 25 LEU H H 9.142 0.02 1 269 . 25 LEU HA H 4.335 0.02 1 270 . 25 LEU HB2 H 0.825 0.02 2 271 . 25 LEU HB3 H 0.686 0.02 2 272 . 25 LEU HG H 1.508 0.02 1 273 . 25 LEU HD1 H 0.717 0.02 1 274 . 25 LEU HD2 H 0.709 0.02 1 275 . 25 LEU C C 176.659 0.15 1 276 . 25 LEU CA C 55.143 0.15 1 277 . 25 LEU CB C 40.809 0.15 1 278 . 25 LEU CG C 26.369 0.15 1 279 . 25 LEU CD1 C 26.346 0.15 1 280 . 25 LEU CD2 C 21.669 0.15 1 281 . 25 LEU N N 128.114 0.15 1 282 . 26 GLY H H 6.697 0.02 1 283 . 26 GLY HA2 H 4.502 0.02 2 284 . 26 GLY HA3 H 3.727 0.02 2 285 . 26 GLY C C 171.385 0.15 1 286 . 26 GLY CA C 44.748 0.15 1 287 . 26 GLY N N 102.307 0.15 1 288 . 27 ASP H H 8.676 0.02 1 289 . 27 ASP HA H 5.314 0.02 1 290 . 27 ASP HB2 H 2.917 0.02 2 291 . 27 ASP HB3 H 2.826 0.02 2 292 . 27 ASP C C 176.901 0.15 1 293 . 27 ASP CA C 54.320 0.15 1 294 . 27 ASP CB C 42.776 0.15 1 295 . 27 ASP N N 118.791 0.15 1 296 . 28 PHE H H 8.757 0.02 1 297 . 28 PHE HA H 5.042 0.02 1 298 . 28 PHE HB2 H 3.640 0.02 2 299 . 28 PHE HB3 H 2.591 0.02 2 300 . 28 PHE HD1 H 6.867 0.02 1 301 . 28 PHE HD2 H 6.867 0.02 1 302 . 28 PHE HE1 H 7.188 0.02 1 303 . 28 PHE HE2 H 7.188 0.02 1 304 . 28 PHE HZ H 7.351 0.02 1 305 . 28 PHE C C 171.927 0.15 1 306 . 28 PHE CA C 57.925 0.15 1 307 . 28 PHE CB C 42.791 0.15 1 308 . 28 PHE CD1 C 129.067 0.15 1 309 . 28 PHE CD2 C 129.067 0.15 1 310 . 28 PHE CE2 C 131.227 0.15 1 311 . 28 PHE CE1 C 131.227 0.15 1 312 . 28 PHE CZ C 129.353 0.15 1 313 . 28 PHE N N 119.778 0.15 1 314 . 29 SER H H 7.026 0.02 1 315 . 29 SER HA H 5.241 0.02 1 316 . 29 SER HB2 H 3.277 0.02 1 317 . 29 SER HB3 H 3.277 0.02 1 318 . 29 SER C C 170.616 0.15 1 319 . 29 SER CA C 56.520 0.15 1 320 . 29 SER CB C 64.468 0.15 1 321 . 29 SER N N 122.559 0.15 1 322 . 30 ILE H H 8.588 0.02 1 323 . 30 ILE HA H 4.129 0.02 1 324 . 30 ILE HB H 1.070 0.02 1 325 . 30 ILE HG12 H 1.683 0.02 2 326 . 30 ILE HG13 H 1.448 0.02 2 327 . 30 ILE HG2 H 0.675 0.02 1 328 . 30 ILE HD1 H 0.838 0.02 1 329 . 30 ILE C C 172.957 0.15 1 330 . 30 ILE CA C 58.001 0.15 1 331 . 30 ILE CB C 41.216 0.15 1 332 . 30 ILE CG1 C 28.728 0.15 1 333 . 30 ILE CG2 C 16.560 0.15 1 334 . 30 ILE CD1 C 15.278 0.15 1 335 . 30 ILE N N 122.486 0.15 1 336 . 31 ASP H H 8.118 0.02 1 337 . 31 ASP HA H 5.182 0.02 1 338 . 31 ASP HB2 H 2.688 0.02 2 339 . 31 ASP HB3 H 2.556 0.02 2 340 . 31 ASP C C 175.946 0.15 1 341 . 31 ASP CA C 54.121 0.15 1 342 . 31 ASP CB C 42.400 0.15 1 343 . 31 ASP N N 125.729 0.15 1 344 . 32 ASN H H 8.672 0.02 1 345 . 32 ASN HA H 4.747 0.02 1 346 . 32 ASN HB2 H 3.048 0.02 2 347 . 32 ASN HB3 H 2.878 0.02 2 348 . 32 ASN HD21 H 7.430 0.02 1 349 . 32 ASN HD22 H 6.970 0.02 1 350 . 32 ASN C C 176.347 0.15 1 351 . 32 ASN CA C 55.253 0.15 1 352 . 32 ASN CB C 36.801 0.15 1 353 . 32 ASN N N 113.009 0.15 1 354 . 32 ASN ND2 N 114.749 0.15 1 355 . 33 TYR H H 7.527 0.02 1 356 . 33 TYR HA H 4.921 0.02 1 357 . 33 TYR HB2 H 2.517 0.02 2 358 . 33 TYR HB3 H 2.226 0.02 2 359 . 33 TYR HD1 H 6.744 0.02 1 360 . 33 TYR HD2 H 6.744 0.02 1 361 . 33 TYR HE1 H 6.634 0.02 1 362 . 33 TYR HE2 H 6.634 0.02 1 363 . 33 TYR C C 172.881 0.15 1 364 . 33 TYR CA C 58.199 0.15 1 365 . 33 TYR CB C 43.962 0.15 1 366 . 33 TYR CD1 C 131.393 0.15 1 367 . 33 TYR CD2 C 131.393 0.15 1 368 . 33 TYR CE1 C 116.132 0.15 1 369 . 33 TYR CE2 C 116.132 0.15 1 370 . 33 TYR N N 116.172 0.15 1 371 . 34 GLN H H 9.141 0.02 1 372 . 34 GLN HA H 4.278 0.02 1 373 . 34 GLN HB2 H 1.766 0.02 2 374 . 34 GLN HB3 H 1.602 0.02 2 375 . 34 GLN HG2 H 2.086 0.02 2 376 . 34 GLN HG3 H 1.700 0.02 2 377 . 34 GLN HE21 H 7.552 0.02 2 378 . 34 GLN HE22 H 7.081 0.02 2 379 . 34 GLN C C 174.152 0.15 1 380 . 34 GLN CA C 53.540 0.15 1 381 . 34 GLN CB C 34.123 0.15 1 382 . 34 GLN CG C 34.928 0.15 1 383 . 34 GLN N N 114.103 0.15 1 384 . 34 GLN NE2 N 113.990 0.15 1 385 . 35 LEU H H 8.995 0.02 1 386 . 35 LEU HA H 4.736 0.02 1 387 . 35 LEU HB2 H 2.124 0.02 2 388 . 35 LEU HB3 H 1.261 0.02 2 389 . 35 LEU HG H 1.445 0.02 1 390 . 35 LEU HD1 H 0.819 0.02 1 391 . 35 LEU HD2 H 0.965 0.02 1 392 . 35 LEU C C 173.398 0.15 1 393 . 35 LEU CA C 53.343 0.15 1 394 . 35 LEU CB C 46.038 0.15 1 395 . 35 LEU CG C 26.281 0.15 1 396 . 35 LEU CD1 C 26.313 0.15 1 397 . 35 LEU CD2 C 26.273 0.15 1 398 . 35 LEU N N 122.245 0.15 1 399 . 36 TYR H H 8.770 0.02 1 400 . 36 TYR HA H 5.050 0.02 1 401 . 36 TYR HB2 H 2.608 0.02 2 402 . 36 TYR HB3 H 2.456 0.02 2 403 . 36 TYR HD1 H 6.765 0.02 1 404 . 36 TYR HD2 H 6.765 0.02 1 405 . 36 TYR HE1 H 6.665 0.02 1 406 . 36 TYR HE2 H 6.665 0.02 1 407 . 36 TYR C C 176.240 0.15 1 408 . 36 TYR CA C 56.986 0.15 1 409 . 36 TYR CB C 41.855 0.15 1 410 . 36 TYR CD1 C 131.243 0.15 1 411 . 36 TYR CD2 C 131.243 0.15 1 412 . 36 TYR CE1 C 117.187 0.15 1 413 . 36 TYR CE2 C 117.187 0.15 1 414 . 36 TYR N N 122.858 0.15 1 415 . 37 SER H H 9.142 0.02 1 416 . 37 SER HA H 4.462 0.02 1 417 . 37 SER HB2 H 4.122 0.02 2 418 . 37 SER HB3 H 3.959 0.02 2 419 . 37 SER C C 175.060 0.15 1 420 . 37 SER CA C 57.775 0.15 1 421 . 37 SER CB C 64.584 0.15 1 422 . 37 SER N N 113.113 0.15 1 423 . 38 LEU H H 8.400 0.02 1 424 . 38 LEU HA H 4.571 0.02 1 425 . 38 LEU HB2 H 1.430 0.02 2 426 . 38 LEU HB3 H 0.857 0.02 2 427 . 38 LEU HG H 1.361 0.02 1 428 . 38 LEU HD1 H 0.386 0.02 1 429 . 38 LEU HD2 H 0.423 0.02 1 430 . 38 LEU C C 176.728 0.15 1 431 . 38 LEU CA C 54.751 0.15 1 432 . 38 LEU CB C 39.003 0.15 1 433 . 38 LEU CG C 28.356 0.15 1 434 . 38 LEU CD1 C 24.374 0.15 1 435 . 38 LEU CD2 C 24.411 0.15 1 436 . 38 LEU N N 129.147 0.15 1 437 . 39 GLY H H 8.472 0.02 1 438 . 39 GLY HA2 H 4.492 0.02 2 439 . 39 GLY HA3 H 3.318 0.02 2 440 . 39 GLY C C 174.349 0.15 1 441 . 39 GLY CA C 46.397 0.15 1 442 . 39 GLY N N 110.601 0.15 1 443 . 40 HIS HA H 4.931 0.02 1 444 . 40 HIS HB2 H 3.516 0.02 2 445 . 40 HIS HB3 H 3.261 0.02 2 446 . 40 HIS HD2 H 7.328 0.02 1 447 . 40 HIS C C 173.153 0.15 1 448 . 40 HIS CA C 55.888 0.15 1 449 . 40 HIS CB C 29.707 0.15 1 450 . 40 HIS CD2 C 118.368 0.15 1 451 . 41 TYR H H 7.152 0.02 1 452 . 41 TYR HA H 4.382 0.02 1 453 . 41 TYR HB2 H 2.774 0.02 2 454 . 41 TYR HB3 H 3.050 0.02 2 455 . 41 TYR HD1 H 6.769 0.02 1 456 . 41 TYR HD2 H 6.769 0.02 1 457 . 41 TYR HE1 H 6.942 0.02 1 458 . 41 TYR HE2 H 6.942 0.02 1 459 . 41 TYR C C 172.493 0.15 1 460 . 41 TYR CA C 54.889 0.15 1 461 . 41 TYR CB C 37.587 0.15 1 462 . 41 TYR CD1 C 132.863 0.15 1 463 . 41 TYR CD2 C 132.863 0.15 1 464 . 41 TYR CE1 C 117.212 0.15 1 465 . 41 TYR CE2 C 117.212 0.15 1 466 . 41 TYR N N 114.738 0.15 1 467 . 42 PRO HA H 5.467 0.02 1 468 . 42 PRO HB2 H 1.816 0.02 2 469 . 42 PRO HB3 H 1.679 0.02 2 470 . 42 PRO HG2 H 1.674 0.02 2 471 . 42 PRO HG3 H 1.324 0.02 2 472 . 42 PRO HD2 H 3.373 0.02 2 473 . 42 PRO HD3 H 1.399 0.02 2 474 . 42 PRO C C 177.180 0.15 1 475 . 42 PRO CA C 61.452 0.15 1 476 . 42 PRO CB C 33.656 0.15 1 477 . 42 PRO CG C 26.095 0.15 1 478 . 42 PRO CD C 47.482 0.15 1 479 . 43 GLY H H 9.298 0.02 1 480 . 43 GLY HA2 H 4.911 0.02 2 481 . 43 GLY HA3 H 3.131 0.02 2 482 . 43 GLY C C 169.648 0.15 1 483 . 43 GLY CA C 46.039 0.15 1 484 . 43 GLY N N 107.127 0.15 1 485 . 44 ALA H H 8.000 0.02 1 486 . 44 ALA HA H 5.899 0.02 1 487 . 44 ALA HB H 0.795 0.02 1 488 . 44 ALA C C 176.210 0.15 1 489 . 44 ALA CA C 50.265 0.15 1 490 . 44 ALA CB C 20.365 0.15 1 491 . 44 ALA N N 125.588 0.15 1 492 . 45 VAL H H 9.025 0.02 1 493 . 45 VAL HA H 5.242 0.02 1 494 . 45 VAL HB H 2.361 0.02 1 495 . 45 VAL HG1 H 1.223 0.02 1 496 . 45 VAL HG2 H 1.013 0.02 1 497 . 45 VAL C C 172.392 0.15 1 498 . 45 VAL CA C 58.365 0.15 1 499 . 45 VAL CB C 34.163 0.15 1 500 . 45 VAL CG1 C 23.254 0.15 1 501 . 45 VAL CG2 C 19.682 0.15 1 502 . 45 VAL N N 114.402 0.15 1 503 . 46 PRO HA H 4.219 0.02 1 504 . 46 PRO HB2 H 2.131 0.02 2 505 . 46 PRO HB3 H 1.748 0.02 2 506 . 46 PRO HG2 H 2.172 0.02 2 507 . 46 PRO HG3 H 1.930 0.02 2 508 . 46 PRO HD2 H 3.811 0.02 1 509 . 46 PRO HD3 H 3.811 0.02 1 510 . 46 PRO C C 176.370 0.15 1 511 . 46 PRO CA C 63.063 0.15 1 512 . 46 PRO CB C 31.876 0.15 1 513 . 46 PRO CG C 28.196 0.15 1 514 . 46 PRO CD C 50.750 0.15 1 515 . 47 GLY H H 7.596 0.02 1 516 . 47 GLY HA2 H 3.962 0.02 2 517 . 47 GLY HA3 H 3.719 0.02 2 518 . 47 GLY C C 171.136 0.15 1 519 . 47 GLY CA C 45.473 0.15 1 520 . 47 GLY N N 110.320 0.15 1 521 . 48 ASN H H 8.170 0.02 1 522 . 48 ASN HA H 4.784 0.02 1 523 . 48 ASN HB2 H 2.759 0.02 2 524 . 48 ASN HB3 H 2.611 0.02 2 525 . 48 ASN HD21 H 7.597 0.02 1 526 . 48 ASN HD22 H 6.893 0.02 1 527 . 48 ASN C C 173.916 0.15 1 528 . 48 ASN CA C 53.136 0.15 1 529 . 48 ASN CB C 37.975 0.15 1 530 . 48 ASN N N 117.384 0.15 1 531 . 48 ASN ND2 N 112.620 0.15 1 532 . 49 GLY H H 8.003 0.02 1 533 . 49 GLY HA2 H 4.091 0.02 2 534 . 49 GLY HA3 H 4.075 0.02 2 535 . 49 GLY C C 171.958 0.15 1 536 . 49 GLY CA C 45.374 0.15 1 537 . 49 GLY N N 113.947 0.15 1 538 . 50 THR H H 7.763 0.02 1 539 . 50 THR HA H 5.351 0.02 1 540 . 50 THR HB H 3.723 0.02 1 541 . 50 THR HG2 H 0.881 0.02 1 542 . 50 THR C C 173.740 0.15 1 543 . 50 THR CA C 61.172 0.15 1 544 . 50 THR CB C 72.535 0.15 1 545 . 50 THR CG2 C 21.434 0.15 1 546 . 50 THR N N 113.596 0.15 1 547 . 51 VAL H H 8.545 0.02 1 548 . 51 VAL HA H 4.735 0.02 1 549 . 51 VAL HB H 1.683 0.02 1 550 . 51 VAL HG1 H 0.784 0.02 1 551 . 51 VAL HG2 H 0.683 0.02 1 552 . 51 VAL C C 174.795 0.15 1 553 . 51 VAL CA C 61.417 0.15 1 554 . 51 VAL CB C 34.836 0.15 1 555 . 51 VAL CG1 C 21.931 0.15 1 556 . 51 VAL CG2 C 23.166 0.15 1 557 . 51 VAL N N 123.574 0.15 1 558 . 52 HIS H H 9.135 0.02 1 559 . 52 HIS HA H 5.025 0.02 1 560 . 52 HIS HB2 H 3.316 0.02 2 561 . 52 HIS HB3 H 3.104 0.02 2 562 . 52 HIS HD2 H 7.292 0.02 1 563 . 52 HIS C C 174.067 0.15 1 564 . 52 HIS CA C 55.150 0.15 1 565 . 52 HIS CB C 30.345 0.15 1 566 . 52 HIS CD2 C 118.376 0.15 1 567 . 52 HIS N N 126.661 0.15 1 568 . 53 GLY H H 9.054 0.02 1 569 . 53 GLY HA2 H 4.148 0.02 2 570 . 53 GLY HA3 H 3.787 0.02 2 571 . 53 GLY C C 172.056 0.15 1 572 . 53 GLY CA C 46.348 0.15 1 573 . 53 GLY N N 110.902 0.15 1 574 . 54 GLU H H 8.520 0.02 1 575 . 54 GLU HA H 5.134 0.02 1 576 . 54 GLU HB2 H 1.928 0.02 2 577 . 54 GLU HB3 H 1.819 0.02 2 578 . 54 GLU HG2 H 2.516 0.02 1 579 . 54 GLU HG3 H 2.516 0.02 1 580 . 54 GLU C C 174.191 0.15 1 581 . 54 GLU CA C 55.017 0.15 1 582 . 54 GLU CB C 35.900 0.15 1 583 . 54 GLU CG C 36.926 0.15 1 584 . 54 GLU N N 120.150 0.15 1 585 . 55 VAL H H 9.035 0.02 1 586 . 55 VAL HA H 5.486 0.02 1 587 . 55 VAL HB H 1.694 0.02 1 588 . 55 VAL HG1 H 0.806 0.02 1 589 . 55 VAL HG2 H 1.183 0.02 1 590 . 55 VAL C C 174.558 0.15 1 591 . 55 VAL CA C 60.535 0.15 1 592 . 55 VAL CB C 32.480 0.15 1 593 . 55 VAL CG1 C 21.854 0.15 1 594 . 55 VAL CG2 C 23.245 0.15 1 595 . 55 VAL N N 120.701 0.15 1 596 . 56 TYR H H 9.411 0.02 1 597 . 56 TYR HA H 5.272 0.02 1 598 . 56 TYR HB2 H 2.636 0.02 1 599 . 56 TYR HB3 H 2.636 0.02 1 600 . 56 TYR HD1 H 6.740 0.02 1 601 . 56 TYR HD2 H 6.740 0.02 1 602 . 56 TYR HE2 H 6.733 0.02 1 603 . 56 TYR HE1 H 6.733 0.02 1 604 . 56 TYR C C 175.500 0.15 1 605 . 56 TYR CA C 56.496 0.15 1 606 . 56 TYR CB C 42.860 0.15 1 607 . 56 TYR CD1 C 131.176 0.15 1 608 . 56 TYR CD2 C 131.176 0.15 1 609 . 56 TYR CE1 C 117.776 0.15 1 610 . 56 TYR CE2 C 117.776 0.15 1 611 . 56 TYR N N 124.871 0.15 1 612 . 57 ARG H H 9.450 0.02 1 613 . 57 ARG HA H 5.137 0.02 1 614 . 57 ARG HB2 H 1.920 0.02 2 615 . 57 ARG HB3 H 1.747 0.02 2 616 . 57 ARG HG2 H 1.640 0.02 2 617 . 57 ARG HG3 H 1.832 0.02 2 618 . 57 ARG HD2 H 3.278 0.02 1 619 . 57 ARG HD3 H 3.278 0.02 1 620 . 57 ARG HE H 7.239 0.02 1 621 . 57 ARG C C 175.630 0.15 1 622 . 57 ARG CA C 55.750 0.15 1 623 . 57 ARG CB C 32.000 0.15 1 624 . 57 ARG CG C 27.532 0.15 1 625 . 57 ARG CD C 43.596 0.15 1 626 . 57 ARG N N 122.545 0.15 1 627 . 57 ARG NE N 84.472 0.15 1 628 . 58 ILE H H 8.728 0.02 1 629 . 58 ILE HA H 4.976 0.02 1 630 . 58 ILE HB H 1.871 0.02 1 631 . 58 ILE HG12 H 1.419 0.02 2 632 . 58 ILE HG13 H 0.951 0.02 2 633 . 58 ILE HG2 H 0.851 0.02 1 634 . 58 ILE HD1 H 0.791 0.02 1 635 . 58 ILE C C 173.651 0.15 1 636 . 58 ILE CA C 59.259 0.15 1 637 . 58 ILE CB C 43.513 0.15 1 638 . 58 ILE CG1 C 26.076 0.15 1 639 . 58 ILE CG2 C 19.122 0.15 1 640 . 58 ILE CD1 C 14.963 0.15 1 641 . 58 ILE N N 120.405 0.15 1 642 . 59 ASP H H 8.183 0.02 1 643 . 59 ASP HA H 4.890 0.02 1 644 . 59 ASP HB2 H 3.096 0.02 2 645 . 59 ASP HB3 H 2.770 0.02 2 646 . 59 ASP C C 176.286 0.15 1 647 . 59 ASP CA C 52.307 0.15 1 648 . 59 ASP CB C 42.350 0.15 1 649 . 59 ASP N N 120.186 0.15 1 650 . 60 ASN H H 8.602 0.02 1 651 . 60 ASN HA H 4.274 0.02 1 652 . 60 ASN HB2 H 2.779 0.02 1 653 . 60 ASN HB3 H 2.779 0.02 1 654 . 60 ASN HD21 H 7.706 0.02 1 655 . 60 ASN HD22 H 6.970 0.02 1 656 . 60 ASN C C 177.974 0.15 1 657 . 60 ASN CA C 56.606 0.15 1 658 . 60 ASN CB C 38.108 0.15 1 659 . 60 ASN N N 117.644 0.15 1 660 . 60 ASN ND2 N 112.817 0.15 1 661 . 61 ALA H H 8.456 0.02 1 662 . 61 ALA HA H 4.141 0.02 1 663 . 61 ALA HB H 1.431 0.02 1 664 . 61 ALA C C 180.567 0.15 1 665 . 61 ALA CA C 55.234 0.15 1 666 . 61 ALA CB C 17.872 0.15 1 667 . 61 ALA N N 123.521 0.15 1 668 . 62 THR H H 8.183 0.02 1 669 . 62 THR HA H 3.942 0.02 1 670 . 62 THR HB H 4.227 0.02 1 671 . 62 THR HG2 H 1.239 0.02 1 672 . 62 THR C C 176.085 0.15 1 673 . 62 THR CA C 66.667 0.15 1 674 . 62 THR CB C 67.889 0.15 1 675 . 62 THR CG2 C 21.887 0.15 1 676 . 62 THR N N 117.585 0.15 1 677 . 63 LEU H H 7.679 0.02 1 678 . 63 LEU HA H 3.858 0.02 1 679 . 63 LEU HB2 H 1.854 0.02 2 680 . 63 LEU HB3 H 1.335 0.02 2 681 . 63 LEU HG H 1.394 0.02 1 682 . 63 LEU HD1 H 0.619 0.02 1 683 . 63 LEU HD2 H 0.467 0.02 1 684 . 63 LEU C C 177.479 0.15 1 685 . 63 LEU CA C 58.012 0.15 1 686 . 63 LEU CB C 41.501 0.15 1 687 . 63 LEU CG C 26.466 0.15 1 688 . 63 LEU CD1 C 23.523 0.15 1 689 . 63 LEU CD2 C 25.587 0.15 1 690 . 63 LEU N N 122.585 0.15 1 691 . 64 ALA H H 7.878 0.02 1 692 . 64 ALA HA H 4.048 0.02 1 693 . 64 ALA HB H 1.455 0.02 1 694 . 64 ALA C C 181.190 0.15 1 695 . 64 ALA CA C 55.246 0.15 1 696 . 64 ALA CB C 17.647 0.15 1 697 . 64 ALA N N 119.229 0.15 1 698 . 65 GLU H H 7.663 0.02 1 699 . 65 GLU HA H 4.035 0.02 1 700 . 65 GLU HB2 H 2.127 0.02 2 701 . 65 GLU HB3 H 2.205 0.02 2 702 . 65 GLU HG2 H 2.199 0.02 2 703 . 65 GLU HG3 H 2.407 0.02 2 704 . 65 GLU C C 179.254 0.15 1 705 . 65 GLU CA C 59.212 0.15 1 706 . 65 GLU CB C 29.439 0.15 1 707 . 65 GLU CG C 35.887 0.15 1 708 . 65 GLU N N 120.221 0.15 1 709 . 66 LEU H H 8.100 0.02 1 710 . 66 LEU HA H 3.789 0.02 1 711 . 66 LEU HB2 H 1.963 0.02 2 712 . 66 LEU HB3 H 1.078 0.02 2 713 . 66 LEU HG H 1.579 0.02 1 714 . 66 LEU HD1 H 0.522 0.02 1 715 . 66 LEU HD2 H 0.363 0.02 1 716 . 66 LEU C C 179.487 0.15 1 717 . 66 LEU CA C 57.807 0.15 1 718 . 66 LEU CB C 41.286 0.15 1 719 . 66 LEU CG C 26.577 0.15 1 720 . 66 LEU CD1 C 25.535 0.15 1 721 . 66 LEU CD2 C 22.899 0.15 1 722 . 66 LEU N N 120.990 0.15 1 723 . 67 ASP H H 9.027 0.02 1 724 . 67 ASP HA H 4.278 0.02 1 725 . 67 ASP HB2 H 2.566 0.02 2 726 . 67 ASP HB3 H 2.826 0.02 2 727 . 67 ASP C C 179.959 0.15 1 728 . 67 ASP CA C 57.466 0.15 1 729 . 67 ASP CB C 40.073 0.15 1 730 . 67 ASP N N 120.397 0.15 1 731 . 68 ALA H H 7.783 0.02 1 732 . 68 ALA HA H 4.049 0.02 1 733 . 68 ALA HB H 1.463 0.02 1 734 . 68 ALA C C 179.141 0.15 1 735 . 68 ALA CA C 55.066 0.15 1 736 . 68 ALA CB C 17.637 0.15 1 737 . 68 ALA N N 123.696 0.15 1 738 . 69 LEU H H 7.259 0.02 1 739 . 69 LEU HA H 4.178 0.02 1 740 . 69 LEU HB2 H 1.641 0.02 2 741 . 69 LEU HB3 H 1.480 0.02 2 742 . 69 LEU HG H 1.564 0.02 1 743 . 69 LEU HD1 H 0.752 0.02 1 744 . 69 LEU HD2 H 0.749 0.02 1 745 . 69 LEU C C 179.355 0.15 1 746 . 69 LEU CA C 56.893 0.15 1 747 . 69 LEU CB C 43.354 0.15 1 748 . 69 LEU CG C 26.645 0.15 1 749 . 69 LEU CD1 C 24.482 0.15 1 750 . 69 LEU CD2 C 23.413 0.15 1 751 . 69 LEU N N 116.063 0.15 1 752 . 70 ARG H H 8.331 0.02 1 753 . 70 ARG HA H 4.279 0.02 1 754 . 70 ARG HB2 H 1.192 0.02 2 755 . 70 ARG HB3 H 0.932 0.02 2 756 . 70 ARG HG2 H 0.516 0.02 2 757 . 70 ARG HG3 H 0.909 0.02 2 758 . 70 ARG HD2 H 1.495 0.02 2 759 . 70 ARG HD3 H 1.918 0.02 2 760 . 70 ARG HE H 6.571 0.02 1 761 . 70 ARG C C 177.203 0.15 1 762 . 70 ARG CA C 57.275 0.15 1 763 . 70 ARG CB C 31.955 0.15 1 764 . 70 ARG CG C 26.556 0.15 1 765 . 70 ARG CD C 41.928 0.15 1 766 . 70 ARG N N 115.019 0.15 1 767 . 70 ARG NE N 85.331 0.15 1 768 . 71 THR H H 8.350 0.02 1 769 . 71 THR HA H 4.962 0.02 1 770 . 71 THR HB H 4.623 0.02 1 771 . 71 THR HG2 H 1.368 0.02 1 772 . 71 THR C C 176.591 0.15 1 773 . 71 THR CA C 62.040 0.15 1 774 . 71 THR CB C 70.140 0.15 1 775 . 71 THR CG2 C 21.224 0.15 1 776 . 71 THR N N 105.827 0.15 1 777 . 72 ARG H H 7.213 0.02 1 778 . 72 ARG HA H 4.162 0.02 1 779 . 72 ARG HB2 H 1.890 0.02 2 780 . 72 ARG HB3 H 2.000 0.02 2 781 . 72 ARG HG2 H 1.787 0.02 2 782 . 72 ARG HG3 H 1.637 0.02 2 783 . 72 ARG HD2 H 3.269 0.02 1 784 . 72 ARG HD3 H 3.269 0.02 1 785 . 72 ARG HE H 7.272 0.02 1 786 . 72 ARG C C 178.455 0.15 1 787 . 72 ARG CA C 58.315 0.15 1 788 . 72 ARG CB C 29.727 0.15 1 789 . 72 ARG CG C 26.961 0.15 1 790 . 72 ARG CD C 43.578 0.15 1 791 . 72 ARG N N 124.768 0.15 1 792 . 72 ARG NE N 84.626 0.15 1 793 . 73 GLY H H 9.162 0.02 1 794 . 73 GLY HA2 H 4.035 0.02 2 795 . 73 GLY HA3 H 3.893 0.02 2 796 . 73 GLY C C 175.230 0.15 1 797 . 73 GLY CA C 45.895 0.15 1 798 . 73 GLY N N 113.960 0.15 1 799 . 74 GLY H H 8.264 0.02 1 800 . 74 GLY HA2 H 3.854 0.02 2 801 . 74 GLY HA3 H 4.025 0.02 2 802 . 74 GLY C C 175.139 0.15 1 803 . 74 GLY CA C 45.620 0.15 1 804 . 74 GLY N N 107.626 0.15 1 805 . 75 GLU H H 7.625 0.02 1 806 . 75 GLU HA H 3.366 0.02 1 807 . 75 GLU HB2 H 2.363 0.02 2 808 . 75 GLU HB3 H 1.949 0.02 2 809 . 75 GLU HG2 H 2.281 0.02 2 810 . 75 GLU HG3 H 2.140 0.02 2 811 . 75 GLU C C 174.134 0.15 1 812 . 75 GLU CA C 61.089 0.15 1 813 . 75 GLU CB C 30.151 0.15 1 814 . 75 GLU CG C 37.538 0.15 1 815 . 75 GLU N N 120.513 0.15 1 816 . 76 TYR H H 7.487 0.02 1 817 . 76 TYR HA H 5.387 0.02 1 818 . 76 TYR HB2 H 2.850 0.02 2 819 . 76 TYR HB3 H 2.715 0.02 2 820 . 76 TYR HD1 H 7.349 0.02 1 821 . 76 TYR HD2 H 7.349 0.02 1 822 . 76 TYR HE1 H 7.101 0.02 1 823 . 76 TYR HE2 H 7.101 0.02 1 824 . 76 TYR C C 174.910 0.15 1 825 . 76 TYR CA C 55.727 0.15 1 826 . 76 TYR CB C 42.845 0.15 1 827 . 76 TYR CD1 C 132.552 0.15 1 828 . 76 TYR CD2 C 132.552 0.15 1 829 . 76 TYR CE1 C 116.390 0.15 2 830 . 76 TYR CE2 C 116.39 0.15 2 831 . 76 TYR N N 108.352 0.15 1 832 . 77 ALA H H 8.771 0.02 1 833 . 77 ALA HA H 4.776 0.02 1 834 . 77 ALA HB H 1.401 0.02 1 835 . 77 ALA C C 176.535 0.15 1 836 . 77 ALA CA C 51.136 0.15 1 837 . 77 ALA CB C 22.226 0.15 1 838 . 77 ALA N N 120.360 0.15 1 839 . 78 ARG H H 9.173 0.02 1 840 . 78 ARG HA H 5.191 0.02 1 841 . 78 ARG HB2 H 1.205 0.02 1 842 . 78 ARG HB3 H 1.205 0.02 1 843 . 78 ARG HG2 H 1.079 0.02 1 844 . 78 ARG HG3 H 1.079 0.02 1 845 . 78 ARG HD2 H 2.308 0.02 2 846 . 78 ARG HD3 H 1.944 0.02 2 847 . 78 ARG HE H 8.878 0.02 1 848 . 78 ARG C C 175.293 0.15 1 849 . 78 ARG CA C 55.167 0.15 1 850 . 78 ARG CB C 31.376 0.15 1 851 . 78 ARG CG C 27.937 0.15 1 852 . 78 ARG CD C 41.891 0.15 1 853 . 78 ARG N N 121.199 0.15 1 854 . 78 ARG NE N 83.799 0.15 1 855 . 79 GLN H H 9.234 0.02 1 856 . 79 GLN HA H 5.010 0.02 1 857 . 79 GLN HB2 H 2.176 0.02 2 858 . 79 GLN HB3 H 2.014 0.02 2 859 . 79 GLN HG2 H 2.244 0.02 2 860 . 79 GLN HG3 H 2.399 0.02 2 861 . 79 GLN HE21 H 7.211 0.02 1 862 . 79 GLN HE22 H 7.028 0.02 1 863 . 79 GLN C C 173.831 0.15 1 864 . 79 GLN CA C 54.010 0.15 1 865 . 79 GLN CB C 33.033 0.15 1 866 . 79 GLN CG C 33.204 0.15 1 867 . 79 GLN N N 122.704 0.15 1 868 . 79 GLN NE2 N 111.234 0.15 1 869 . 80 LEU H H 8.807 0.02 1 870 . 80 LEU HA H 4.282 0.02 1 871 . 80 LEU HB2 H 1.322 0.02 2 872 . 80 LEU HB3 H 0.924 0.02 2 873 . 80 LEU HG H 0.718 0.02 1 874 . 80 LEU HD1 H -0.166 0.02 1 875 . 80 LEU HD2 H 0.158 0.02 1 876 . 80 LEU C C 177.164 0.15 1 877 . 80 LEU CA C 54.812 0.15 1 878 . 80 LEU CB C 43.013 0.15 1 879 . 80 LEU CG C 26.225 0.15 1 880 . 80 LEU CD1 C 22.837 0.15 1 881 . 80 LEU CD2 C 24.123 0.15 1 882 . 80 LEU N N 126.586 0.15 1 883 . 81 ILE H H 9.288 0.02 1 884 . 81 ILE HA H 4.691 0.02 1 885 . 81 ILE HB H 1.865 0.02 1 886 . 81 ILE HG12 H 1.103 0.02 2 887 . 81 ILE HG13 H 0.943 0.02 2 888 . 81 ILE HG2 H 0.853 0.02 1 889 . 81 ILE HD1 H 0.502 0.02 1 890 . 81 ILE C C 174.621 0.15 1 891 . 81 ILE CA C 59.221 0.15 1 892 . 81 ILE CB C 42.214 0.15 1 893 . 81 ILE CG1 C 26.090 0.15 1 894 . 81 ILE CG2 C 18.932 0.15 1 895 . 81 ILE CD1 C 15.253 0.15 1 896 . 81 ILE N N 121.244 0.15 1 897 . 82 GLN H H 8.351 0.02 1 898 . 82 GLN HA H 4.306 0.02 1 899 . 82 GLN HB2 H 1.923 0.02 2 900 . 82 GLN HB3 H 1.808 0.02 2 901 . 82 GLN HG2 H 2.280 0.02 1 902 . 82 GLN HG3 H 2.280 0.02 1 903 . 82 GLN HE21 H 7.475 0.02 1 904 . 82 GLN HE22 H 6.726 0.02 1 905 . 82 GLN C C 175.088 0.15 1 906 . 82 GLN CA C 54.880 0.15 1 907 . 82 GLN CB C 29.200 0.15 1 908 . 82 GLN CG C 33.115 0.15 1 909 . 82 GLN N N 119.690 0.15 1 910 . 82 GLN NE2 N 112.195 0.15 1 911 . 83 THR H H 7.024 0.02 1 912 . 83 THR HA H 4.366 0.02 1 913 . 83 THR HB H 3.306 0.02 1 914 . 83 THR HG2 H 0.692 0.02 1 915 . 83 THR C C 174.199 0.15 1 916 . 83 THR CA C 59.358 0.15 1 917 . 83 THR CB C 69.988 0.15 1 918 . 83 THR CG2 C 21.501 0.15 1 919 . 83 THR N N 112.528 0.15 1 920 . 84 PRO HA H 4.144 0.02 1 921 . 84 PRO HB2 H 2.113 0.02 2 922 . 84 PRO HB3 H 0.879 0.02 2 923 . 84 PRO HG2 H 1.550 0.02 2 924 . 84 PRO HG3 H 1.767 0.02 2 925 . 84 PRO HD2 H 2.904 0.02 2 926 . 84 PRO HD3 H 2.523 0.02 2 927 . 84 PRO C C 175.805 0.15 1 928 . 84 PRO CA C 63.921 0.15 1 929 . 84 PRO CB C 31.443 0.15 1 930 . 84 PRO CG C 27.187 0.15 1 931 . 84 PRO CD C 51.098 0.15 1 932 . 85 TYR H H 7.492 0.02 1 933 . 85 TYR HA H 4.427 0.02 1 934 . 85 TYR HB2 H 3.338 0.02 2 935 . 85 TYR HB3 H 2.127 0.02 2 936 . 85 TYR HD1 H 6.852 0.02 1 937 . 85 TYR HD2 H 6.852 0.02 1 938 . 85 TYR HE1 H 6.609 0.02 1 939 . 85 TYR HE2 H 6.609 0.02 1 940 . 85 TYR C C 174.640 0.15 1 941 . 85 TYR CA C 55.812 0.15 1 942 . 85 TYR CB C 38.904 0.15 1 943 . 85 TYR CD1 C 131.016 0.15 1 944 . 85 TYR CD2 C 131.016 0.15 1 945 . 85 TYR CE1 C 116.100 0.15 1 946 . 85 TYR CE2 C 116.100 0.15 1 947 . 85 TYR N N 115.680 0.15 1 948 . 86 GLY H H 7.331 0.02 1 949 . 86 GLY HA2 H 4.435 0.02 2 950 . 86 GLY HA3 H 3.744 0.02 2 951 . 86 GLY C C 174.974 0.15 1 952 . 86 GLY CA C 42.506 0.15 1 953 . 86 GLY N N 106.229 0.15 1 954 . 87 SER H H 8.820 0.02 1 955 . 87 SER HA H 4.609 0.02 1 956 . 87 SER HB2 H 3.792 0.02 2 957 . 87 SER HB3 H 3.558 0.02 2 958 . 87 SER C C 174.483 0.15 1 959 . 87 SER CA C 58.852 0.15 1 960 . 87 SER CB C 63.072 0.15 1 961 . 87 SER N N 118.019 0.15 1 962 . 88 ALA H H 9.138 0.02 1 963 . 88 ALA HA H 4.538 0.02 1 964 . 88 ALA HB H 0.991 0.02 1 965 . 88 ALA C C 174.302 0.15 1 966 . 88 ALA CA C 50.581 0.15 1 967 . 88 ALA CB C 23.550 0.15 1 968 . 88 ALA N N 124.425 0.15 1 969 . 89 TRP H H 8.403 0.02 1 970 . 89 TRP HA H 5.115 0.02 1 971 . 89 TRP HB2 H 2.953 0.02 2 972 . 89 TRP HB3 H 2.751 0.02 2 973 . 89 TRP HD1 H 7.238 0.02 1 974 . 89 TRP HE1 H 10.165 0.02 1 975 . 89 TRP HE3 H 7.178 0.02 1 976 . 89 TRP HZ2 H 7.541 0.02 1 977 . 89 TRP HZ3 H 7.061 0.02 1 978 . 89 TRP HH2 H 7.274 0.02 1 979 . 89 TRP C C 174.880 0.15 1 980 . 89 TRP CA C 56.395 0.15 1 981 . 89 TRP CB C 31.726 0.15 1 982 . 89 TRP CD1 C 126.565 0.15 1 983 . 89 TRP CE3 C 117.719 0.15 1 984 . 89 TRP CZ2 C 114.541 0.15 1 985 . 89 TRP CZ3 C 121.342 0.15 1 986 . 89 TRP CH2 C 123.894 0.15 1 987 . 89 TRP N N 120.427 0.15 1 988 . 89 TRP NE1 N 129.824 0.15 1 989 . 90 MET H H 9.397 0.02 1 990 . 90 MET HA H 4.994 0.02 1 991 . 90 MET HB2 H 2.021 0.02 1 992 . 90 MET HB3 H 2.021 0.02 1 993 . 90 MET HG2 H 2.807 0.02 2 994 . 90 MET HG3 H 2.436 0.02 2 995 . 90 MET HE H 1.184 0.02 1 996 . 90 MET C C 174.956 0.15 1 997 . 90 MET CA C 55.020 0.15 1 998 . 90 MET CB C 37.869 0.15 1 999 . 90 MET CG C 33.150 0.15 1 1000 . 90 MET CE C 17.550 0.15 1 1001 . 90 MET N N 120.487 0.15 1 1002 . 91 TYR H H 9.987 0.02 1 1003 . 91 TYR HA H 4.811 0.02 1 1004 . 91 TYR HB2 H 2.548 0.02 2 1005 . 91 TYR HB3 H 2.732 0.02 2 1006 . 91 TYR HD1 H 6.852 0.02 1 1007 . 91 TYR HD2 H 6.852 0.02 1 1008 . 91 TYR HE1 H 6.509 0.02 1 1009 . 91 TYR HE2 H 6.509 0.02 1 1010 . 91 TYR C C 175.349 0.15 1 1011 . 91 TYR CA C 59.791 0.15 1 1012 . 91 TYR CB C 37.901 0.15 1 1013 . 91 TYR CD1 C 131.016 0.15 1 1014 . 91 TYR CD2 C 131.016 0.15 1 1015 . 91 TYR CE1 C 116.148 0.15 1 1016 . 91 TYR CE2 C 116.148 0.15 1 1017 . 91 TYR N N 125.195 0.15 1 1018 . 92 VAL H H 9.754 0.02 1 1019 . 92 VAL HA H 4.617 0.02 1 1020 . 92 VAL HB H 2.159 0.02 1 1021 . 92 VAL HG1 H 1.409 0.02 1 1022 . 92 VAL HG2 H 1.122 0.02 1 1023 . 92 VAL C C 176.887 0.15 1 1024 . 92 VAL CA C 62.469 0.15 1 1025 . 92 VAL CB C 34.383 0.15 1 1026 . 92 VAL CG1 C 21.656 0.15 1 1027 . 92 VAL CG2 C 22.184 0.15 1 1028 . 92 VAL N N 129.859 0.15 1 1029 . 93 TYR H H 9.691 0.02 1 1030 . 93 TYR HA H 4.226 0.02 1 1031 . 93 TYR HB2 H 2.884 0.02 2 1032 . 93 TYR HB3 H 2.643 0.02 2 1033 . 93 TYR C C 176.075 0.15 1 1034 . 93 TYR CA C 59.813 0.15 1 1035 . 93 TYR CB C 39.142 0.15 1 1036 . 93 TYR N N 133.963 0.15 1 1037 . 94 GLN H H 8.103 0.02 1 1038 . 94 GLN HA H 4.265 0.02 1 1039 . 94 GLN HB2 H 2.280 0.02 2 1040 . 94 GLN HB3 H 1.812 0.02 2 1041 . 94 GLN HG2 H 2.047 0.02 2 1042 . 94 GLN HG3 H 2.327 0.02 2 1043 . 94 GLN HE21 H 6.725 0.02 1 1044 . 94 GLN HE22 H 7.468 0.02 1 1045 . 94 GLN C C 175.549 0.15 1 1046 . 94 GLN CA C 55.158 0.15 1 1047 . 94 GLN CB C 30.824 0.15 1 1048 . 94 GLN CG C 34.373 0.15 1 1049 . 94 GLN N N 121.970 0.15 1 1050 . 94 GLN NE2 N 115.609 0.15 1 1051 . 95 ARG H H 5.404 0.02 1 1052 . 95 ARG HA H 4.545 0.02 1 1053 . 95 ARG HB2 H 1.301 0.02 2 1054 . 95 ARG HB3 H 1.942 0.02 2 1055 . 95 ARG HG2 H 1.286 0.02 2 1056 . 95 ARG HG3 H 1.395 0.02 2 1057 . 95 ARG HD2 H 3.118 0.02 2 1058 . 95 ARG HD3 H 2.979 0.02 2 1059 . 95 ARG HE H 7.361 0.02 1 1060 . 95 ARG CA C 53.891 0.15 1 1061 . 95 ARG CB C 28.943 0.15 1 1062 . 95 ARG CG C 27.178 0.15 1 1063 . 95 ARG CD C 43.425 0.15 1 1064 . 95 ARG N N 117.784 0.15 1 1065 . 95 ARG NE N 84.831 0.15 1 1066 . 96 PRO HA H 4.375 0.02 1 1067 . 96 PRO HB2 H 2.419 0.02 2 1068 . 96 PRO HB3 H 1.863 0.02 2 1069 . 96 PRO HG2 H 1.937 0.02 2 1070 . 96 PRO HG3 H 2.069 0.02 2 1071 . 96 PRO HD2 H 3.519 0.02 2 1072 . 96 PRO HD3 H 3.719 0.02 2 1073 . 96 PRO C C 178.129 0.15 1 1074 . 96 PRO CA C 63.309 0.15 1 1075 . 96 PRO CB C 32.500 0.15 1 1076 . 96 PRO CG C 28.214 0.15 1 1077 . 96 PRO CD C 50.649 0.15 1 1078 . 97 VAL H H 8.216 0.02 1 1079 . 97 VAL HA H 4.278 0.02 1 1080 . 97 VAL HB H 1.307 0.02 1 1081 . 97 VAL HG1 H 0.543 0.02 1 1082 . 97 VAL HG2 H 0.375 0.02 1 1083 . 97 VAL C C 176.166 0.15 1 1084 . 97 VAL CA C 60.116 0.15 1 1085 . 97 VAL CB C 31.361 0.15 1 1086 . 97 VAL CG1 C 21.706 0.15 1 1087 . 97 VAL CG2 C 17.700 0.15 1 1088 . 97 VAL N N 112.213 0.15 1 1089 . 98 ASP H H 7.630 0.02 1 1090 . 98 ASP HA H 4.270 0.02 1 1091 . 98 ASP HB2 H 2.589 0.02 2 1092 . 98 ASP HB3 H 2.469 0.02 2 1093 . 98 ASP C C 177.022 0.15 1 1094 . 98 ASP CA C 55.923 0.15 1 1095 . 98 ASP CB C 40.574 0.15 1 1096 . 98 ASP N N 121.109 0.15 1 1097 . 99 GLY H H 8.836 0.02 1 1098 . 99 GLY HA2 H 4.044 0.02 2 1099 . 99 GLY HA3 H 3.884 0.02 2 1100 . 99 GLY C C 174.380 0.15 1 1101 . 99 GLY CA C 45.542 0.15 1 1102 . 99 GLY N N 111.621 0.15 1 1103 . 100 LEU H H 7.826 0.02 1 1104 . 100 LEU HA H 4.615 0.02 1 1105 . 100 LEU HB2 H 1.583 0.02 2 1106 . 100 LEU HB3 H 1.897 0.02 2 1107 . 100 LEU HG H 1.385 0.02 1 1108 . 100 LEU HD1 H 0.668 0.02 1 1109 . 100 LEU HD2 H 0.848 0.02 1 1110 . 100 LEU C C 176.884 0.15 1 1111 . 100 LEU CA C 53.932 0.15 1 1112 . 100 LEU CB C 42.481 0.15 1 1113 . 100 LEU CG C 26.869 0.15 1 1114 . 100 LEU CD1 C 25.813 0.15 1 1115 . 100 LEU CD2 C 21.527 0.15 1 1116 . 100 LEU N N 120.048 0.15 1 1117 . 101 LYS H H 8.390 0.02 1 1118 . 101 LYS HA H 4.464 0.02 1 1119 . 101 LYS HB2 H 1.882 0.02 1 1120 . 101 LYS HB3 H 1.882 0.02 1 1121 . 101 LYS HG2 H 1.423 0.02 2 1122 . 101 LYS HG3 H 1.504 0.02 2 1123 . 101 LYS HD2 H 1.729 0.02 1 1124 . 101 LYS HD3 H 1.729 0.02 1 1125 . 101 LYS HE2 H 3.037 0.02 1 1126 . 101 LYS HE3 H 3.037 0.02 1 1127 . 101 LYS C C 175.371 0.15 1 1128 . 101 LYS CA C 55.933 0.15 1 1129 . 101 LYS CB C 33.615 0.15 1 1130 . 101 LYS CG C 24.793 0.15 1 1131 . 101 LYS CD C 29.121 0.15 1 1132 . 101 LYS CE C 42.394 0.15 1 1133 . 101 LYS N N 120.865 0.15 1 1134 . 102 LEU HA H 3.703 0.02 1 1135 . 102 LEU HB2 H 1.616 0.02 2 1136 . 102 LEU HB3 H 1.307 0.02 2 1137 . 102 LEU HG H 0.964 0.02 1 1138 . 102 LEU HD1 H 0.349 0.02 1 1139 . 102 LEU HD2 H 0.797 0.02 1 1140 . 102 LEU C C 176.741 0.15 1 1141 . 102 LEU CA C 55.154 0.15 1 1142 . 102 LEU CB C 43.074 0.15 1 1143 . 102 LEU CG C 27.100 0.15 1 1144 . 102 LEU CD1 C 22.673 0.15 1 1145 . 102 LEU CD2 C 26.159 0.15 1 1146 . 103 ILE H H 8.987 0.02 1 1147 . 103 ILE HA H 4.313 0.02 1 1148 . 103 ILE HB H 1.896 0.02 1 1149 . 103 ILE HG12 H 1.549 0.02 2 1150 . 103 ILE HG13 H 1.219 0.02 2 1151 . 103 ILE HG2 H 0.945 0.02 1 1152 . 103 ILE HD1 H 0.989 0.02 1 1153 . 103 ILE C C 176.939 0.15 1 1154 . 103 ILE CA C 59.674 0.15 1 1155 . 103 ILE CB C 35.902 0.15 1 1156 . 103 ILE CG1 C 26.712 0.15 1 1157 . 103 ILE CG2 C 17.931 0.15 1 1158 . 103 ILE CD1 C 13.186 0.15 1 1159 . 103 ILE N N 128.230 0.15 1 1160 . 104 GLU H H 9.139 0.02 1 1161 . 104 GLU HA H 3.788 0.02 1 1162 . 104 GLU HB2 H 2.073 0.02 1 1163 . 104 GLU HB3 H 2.073 0.02 1 1164 . 104 GLU HG2 H 2.330 0.02 1 1165 . 104 GLU HG3 H 2.330 0.02 1 1166 . 104 GLU C C 177.569 0.15 1 1167 . 104 GLU CA C 60.580 0.15 1 1168 . 104 GLU CB C 29.398 0.15 1 1169 . 104 GLU CG C 36.724 0.15 1 1170 . 104 GLU N N 131.007 0.15 1 1171 . 105 SER H H 8.606 0.02 1 1172 . 105 SER HA H 4.280 0.02 1 1173 . 105 SER HB2 H 4.118 0.02 2 1174 . 105 SER HB3 H 3.971 0.02 2 1175 . 105 SER C C 176.511 0.15 1 1176 . 105 SER CA C 59.022 0.15 1 1177 . 105 SER CB C 64.075 0.15 1 1178 . 105 SER N N 112.402 0.15 1 1179 . 106 GLY H H 8.100 0.02 1 1180 . 106 GLY HA2 H 4.933 0.02 2 1181 . 106 GLY HA3 H 3.748 0.02 2 1182 . 106 GLY C C 172.190 0.15 1 1183 . 106 GLY CA C 47.025 0.15 1 1184 . 106 GLY N N 108.107 0.15 1 1185 . 107 ASP H H 7.931 0.02 1 1186 . 107 ASP HA H 5.108 0.02 1 1187 . 107 ASP HB2 H 2.010 0.02 2 1188 . 107 ASP HB3 H 2.965 0.02 2 1189 . 107 ASP C C 175.799 0.15 1 1190 . 107 ASP CA C 51.987 0.15 1 1191 . 107 ASP CB C 43.022 0.15 1 1192 . 107 ASP N N 118.742 0.15 1 1193 . 108 TRP H H 9.845 0.02 1 1194 . 108 TRP HA H 4.460 0.02 1 1195 . 108 TRP HB2 H 3.655 0.02 2 1196 . 108 TRP HB3 H 3.125 0.02 2 1197 . 108 TRP HD1 H 6.816 0.02 1 1198 . 108 TRP HE1 H 10.462 0.02 1 1199 . 108 TRP HE3 H 7.327 0.02 1 1200 . 108 TRP HZ2 H 7.317 0.02 1 1201 . 108 TRP HZ3 H 6.869 0.02 1 1202 . 108 TRP HH2 H 6.977 0.02 1 1203 . 108 TRP C C 175.955 0.15 1 1204 . 108 TRP CA C 58.435 0.15 1 1205 . 108 TRP CB C 32.689 0.15 1 1206 . 108 TRP CD1 C 125.472 0.15 1 1207 . 108 TRP CE3 C 119.715 0.15 1 1208 . 108 TRP CZ2 C 113.628 0.15 1 1209 . 108 TRP CZ3 C 119.939 0.15 1 1210 . 108 TRP CH2 C 123.517 0.15 1 1211 . 108 TRP N N 126.513 0.15 1 1212 . 108 TRP NE1 N 129.261 0.15 1 1213 . 109 LEU H H 8.110 0.02 1 1214 . 109 LEU HA H 4.004 0.02 1 1215 . 109 LEU HB2 H 1.530 0.02 2 1216 . 109 LEU HB3 H 1.650 0.02 2 1217 . 109 LEU HG H 1.553 0.02 1 1218 . 109 LEU HD1 H 0.756 0.02 1 1219 . 109 LEU HD2 H 0.702 0.02 1 1220 . 109 LEU C C 177.107 0.15 1 1221 . 109 LEU CA C 55.359 0.15 1 1222 . 109 LEU CB C 40.499 0.15 1 1223 . 109 LEU CG C 28.062 0.15 1 1224 . 109 LEU CD1 C 25.290 0.15 1 1225 . 109 LEU CD2 C 22.720 0.15 1 1226 . 109 LEU N N 115.205 0.15 1 1227 . 110 ASP H H 7.641 0.02 1 1228 . 110 ASP HA H 4.658 0.02 1 1229 . 110 ASP HB2 H 2.718 0.02 2 1230 . 110 ASP HB3 H 2.407 0.02 2 1231 . 110 ASP C C 176.599 0.15 1 1232 . 110 ASP CA C 53.696 0.15 1 1233 . 110 ASP CB C 40.489 0.15 1 1234 . 110 ASP N N 120.440 0.15 1 1235 . 111 ARG H H 7.834 0.02 1 1236 . 111 ARG HA H 4.090 0.02 1 1237 . 111 ARG HB2 H 1.589 0.02 1 1238 . 111 ARG HB3 H 1.589 0.02 1 1239 . 111 ARG HG2 H 1.253 0.02 2 1240 . 111 ARG HG3 H 1.310 0.02 2 1241 . 111 ARG HD2 H 2.222 0.02 2 1242 . 111 ARG HD3 H 2.566 0.02 2 1243 . 111 ARG HE H 6.722 0.02 1 1244 . 111 ARG C C 176.202 0.15 1 1245 . 111 ARG CA C 57.265 0.15 1 1246 . 111 ARG CB C 30.240 0.15 1 1247 . 111 ARG CG C 26.182 0.15 1 1248 . 111 ARG CD C 43.032 0.15 1 1249 . 111 ARG N N 120.294 0.15 1 1250 . 111 ARG NE N 84.534 0.15 1 1251 . 112 ASP H H 8.356 0.02 1 1252 . 112 ASP HA H 4.634 0.02 1 1253 . 112 ASP HB2 H 2.690 0.02 2 1254 . 112 ASP HB3 H 2.506 0.02 2 1255 . 112 ASP C C 176.290 0.15 1 1256 . 112 ASP CA C 54.592 0.15 1 1257 . 112 ASP CB C 41.110 0.15 1 1258 . 112 ASP N N 119.818 0.15 1 1259 . 113 LYS H H 7.822 0.02 1 1260 . 113 LYS HA H 4.122 0.02 1 1261 . 113 LYS HB2 H 1.769 0.02 1 1262 . 113 LYS HB3 H 1.769 0.02 1 1263 . 113 LYS HG2 H 1.317 0.02 2 1264 . 113 LYS HG3 H 1.394 0.02 2 1265 . 113 LYS HD2 H 1.620 0.02 1 1266 . 113 LYS HD3 H 1.620 0.02 1 1267 . 113 LYS HE2 H 2.930 0.02 1 1268 . 113 LYS HE3 H 2.930 0.02 1 1269 . 113 LYS C C 176.800 0.15 1 1270 . 113 LYS CA C 57.147 0.15 1 1271 . 113 LYS CB C 32.709 0.15 1 1272 . 113 LYS CG C 24.900 0.15 1 1273 . 113 LYS CD C 29.175 0.15 1 1274 . 113 LYS CE C 42.096 0.15 1 1275 . 113 LYS N N 120.849 0.15 1 1276 . 114 LEU H H 8.196 0.02 1 1277 . 114 LEU HA H 4.243 0.02 1 1278 . 114 LEU HB2 H 1.481 0.02 2 1279 . 114 LEU HB3 H 1.592 0.02 2 1280 . 114 LEU HG H 1.546 0.02 1 1281 . 114 LEU HD1 H 0.863 0.02 1 1282 . 114 LEU HD2 H 0.807 0.02 1 1283 . 114 LEU C C 177.367 0.15 1 1284 . 114 LEU CA C 55.358 0.15 1 1285 . 114 LEU CB C 42.170 0.15 1 1286 . 114 LEU CG C 26.987 0.15 1 1287 . 114 LEU CD1 C 24.986 0.15 2 1288 . 114 LEU CD2 C 23.335 0.15 2 1289 . 114 LEU N N 122.057 0.15 1 1290 . 115 GLU H H 8.200 0.02 1 1291 . 115 GLU HA H 4.158 0.02 1 1292 . 115 GLU HB2 H 1.857 0.02 1 1293 . 115 GLU HB3 H 1.857 0.02 1 1294 . 115 GLU HG2 H 2.126 0.02 2 1295 . 115 GLU HG3 H 2.171 0.02 2 1296 . 115 GLU C C 176.279 0.15 1 1297 . 115 GLU CA C 56.446 0.15 1 1298 . 115 GLU CB C 30.223 0.15 1 1299 . 115 GLU CG C 35.954 0.15 1 1300 . 115 GLU N N 120.684 0.15 1 1301 . 116 HIS H H 8.431 0.02 1 1302 . 116 HIS HA H 4.592 0.02 1 1303 . 116 HIS C C 174.506 0.15 1 1304 . 116 HIS CA C 55.503 0.15 1 1305 . 116 HIS CB C 29.139 0.15 1 1306 . 116 HIS N N 119.116 0.15 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Hypothetical UPF0131 protein ytfP' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 ILE H 3 ILE HA 7.1750 . . 1.5 2 3JHNHA 4 PHE H 4 PHE HA 7.7206 . . 1.5 3 3JHNHA 5 VAL H 5 VAL HA 7.8110 . . 1.5 4 3JHNHA 8 SER H 8 SER HA 4.5817 . . 1.5 5 3JHNHA 10 ARG H 10 ARG HA 4.6432 . . 1.5 6 3JHNHA 15 ASN H 15 ASN HA 6.1602 . . 1.5 7 3JHNHA 16 SER H 16 SER HA 4.3327 . . 1.5 8 3JHNHA 17 HIS H 17 HIS HA 3.3590 . . 1.5 9 3JHNHA 22 ALA H 22 ALA HA 5.5436 . . 1.5 10 3JHNHA 25 LEU H 25 LEU HA 7.9249 . . 1.5 11 3JHNHA 27 ASP H 27 ASP HA 5.3234 . . 1.5 12 3JHNHA 28 PHE H 28 PHE HA 5.1577 . . 1.5 13 3JHNHA 29 SER H 29 SER HA 7.5324 . . 1.5 14 3JHNHA 30 ILE H 30 ILE HA 7.7495 . . 1.5 15 3JHNHA 31 ASP H 31 ASP HA 5.7130 . . 1.5 16 3JHNHA 32 ASN H 32 ASN HA 5.9518 . . 1.5 17 3JHNHA 33 TYR H 33 TYR HA 5.8055 . . 1.5 18 3JHNHA 35 LEU H 35 LEU HA 6.9079 . . 1.5 19 3JHNHA 36 TYR H 36 TYR HA 7.8199 . . 1.5 20 3JHNHA 37 SER H 37 SER HA 6.3304 . . 1.5 21 3JHNHA 38 LEU H 38 LEU HA 8.2498 . . 1.5 22 3JHNHA 41 TYR H 41 TYR HA 4.6443 . . 1.5 23 3JHNHA 44 ALA H 44 ALA HA 6.6503 . . 1.5 24 3JHNHA 45 VAL H 45 VAL HA 7.1369 . . 1.5 25 3JHNHA 51 VAL H 51 VAL HA 7.7020 . . 1.5 26 3JHNHA 52 HIS H 52 HIS HA 6.6598 . . 1.5 27 3JHNHA 56 TYR H 56 TYR HA 8.3805 . . 1.5 28 3JHNHA 57 ARG H 57 ARG HA 7.6014 . . 1.5 29 3JHNHA 59 ASP H 59 ASP HA 0.95135 . . 1.5 30 3JHNHA 60 ASN H 60 ASN HA 2.6365 . . 1.5 31 3JHNHA 61 ALA H 61 ALA HA 3.6815 . . 1.5 32 3JHNHA 62 THR H 62 THR HA 1.6025 . . 1.5 33 3JHNHA 63 LEU H 63 LEU HA 3.0938 . . 1.5 34 3JHNHA 64 ALA H 64 ALA HA 3.1794 . . 1.5 35 3JHNHA 65 GLU H 65 GLU HA 4.2086 . . 1.5 36 3JHNHA 66 LEU H 66 LEU HA 4.4245 . . 1.5 37 3JHNHA 68 ALA H 68 ALA HA 3.5144 . . 1.5 38 3JHNHA 69 LEU H 69 LEU HA 5.6352 . . 1.5 39 3JHNHA 70 ARG H 70 ARG HA 5.8440 . . 1.5 40 3JHNHA 71 THR H 71 THR HA 6.7139 . . 1.5 41 3JHNHA 76 TYR H 76 TYR HA 7.6544 . . 1.5 42 3JHNHA 78 ARG H 78 ARG HA 6.1756 . . 1.5 43 3JHNHA 79 GLN H 79 GLN HA 8.1244 . . 1.5 44 3JHNHA 80 LEU H 80 LEU HA 5.1914 . . 1.5 45 3JHNHA 81 ILE H 81 ILE HA 8.3925 . . 1.5 46 3JHNHA 83 THR H 83 THR HA 5.3887 . . 1.5 47 3JHNHA 85 TYR H 85 TYR HA 6.6597 . . 1.5 48 3JHNHA 87 SER H 87 SER HA 2.5943 . . 1.5 49 3JHNHA 88 ALA H 88 ALA HA 6.8793 . . 1.5 50 3JHNHA 90 MET H 90 MET HA 7.3705 . . 1.5 51 3JHNHA 91 TYR H 91 TYR HA 5.6575 . . 1.5 52 3JHNHA 92 VAL H 92 VAL HA 7.4830 . . 1.5 53 3JHNHA 93 TYR H 93 TYR HA 4.1769 . . 1.5 54 3JHNHA 94 GLN H 94 GLN HA 8.3800 . . 1.5 55 3JHNHA 95 ARG H 95 ARG HA 7.2405 . . 1.5 56 3JHNHA 97 VAL H 97 VAL HA 7.4971 . . 1.5 57 3JHNHA 98 ASP H 98 ASP HA 2.2798 . . 1.5 58 3JHNHA 103 ILE H 103 ILE HA 7.5634 . . 1.5 59 3JHNHA 104 GLU H 104 GLU HA 2.8060 . . 1.5 60 3JHNHA 105 SER H 105 SER HA 3.8728 . . 1.5 61 3JHNHA 107 ASP H 107 ASP HA 7.5761 . . 1.5 stop_ save_