data_15475 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the C-terminal domain of the protein YuaF from Bacillus subtilis ; _BMRB_accession_number 15475 _BMRB_flat_file_name bmr15475.str _Entry_type original _Submission_date 2007-09-18 _Accession_date 2007-09-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This BMRB Entry contains chemical shift assignments of residues 97 to 174 from YuaF (Residues 7 to 84 of this entry). In addition, assignments are provided for the first six residues (GSHMLE) that originate from the MBP-fusion construct.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moller Heiko M. . 2 Walker Christina A. . 3 Hinderhofer Markus . . 4 Witte David J. . 5 Boos Winfried . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 428 "13C chemical shifts" 362 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-19 update BMRB 'complete entry citation' 2008-08-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Soluble Domain of the NfeD Protein YuaF from Bacillus subtilis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18696230 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walker Christina A. . 2 Hinderhofer Markus . . 3 Witte David J. . 4 Boos Winfried . . 5 Moeller Heiko M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 42 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 76 _Year 2008 _Details . loop_ _Keyword 'Bacillus subtilis' 'cellular stress' OB-fold reggie/flotillin 'SPFH superfamily' YuaF stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YuaF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YuaF $YuaF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YuaF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YuaF _Molecular_mass 8843.8 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GSHMLESSAEESLAYREDDL RGRLGKVITAVPVDGFGEVV IEGIGGTISKSAVSFDNQQI SYGTTVLVVDINNGVLSVTP HEPI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LEU 6 GLU 7 SER 8 SER 9 ALA 10 GLU 11 GLU 12 SER 13 LEU 14 ALA 15 TYR 16 ARG 17 GLU 18 ASP 19 ASP 20 LEU 21 ARG 22 GLY 23 ARG 24 LEU 25 GLY 26 LYS 27 VAL 28 ILE 29 THR 30 ALA 31 VAL 32 PRO 33 VAL 34 ASP 35 GLY 36 PHE 37 GLY 38 GLU 39 VAL 40 VAL 41 ILE 42 GLU 43 GLY 44 ILE 45 GLY 46 GLY 47 THR 48 ILE 49 SER 50 LYS 51 SER 52 ALA 53 VAL 54 SER 55 PHE 56 ASP 57 ASN 58 GLN 59 GLN 60 ILE 61 SER 62 TYR 63 GLY 64 THR 65 THR 66 VAL 67 LEU 68 VAL 69 VAL 70 ASP 71 ILE 72 ASN 73 ASN 74 GLY 75 VAL 76 LEU 77 SER 78 VAL 79 THR 80 PRO 81 HIS 82 GLU 83 PRO 84 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2K14 "Solution Structure Of The Soluble Domain Of The Nfed Protein Yuaf From Bacillus Subtilis" 100.00 84 100.00 100.00 3.37e-51 DBJ BAI86617 "hypothetical protein BSNT_09552 [Bacillus subtilis subsp. natto BEST195]" 92.86 191 100.00 100.00 9.03e-46 DBJ BAM55168 "membrane integrity integral inner membraneprotein [Bacillus subtilis BEST7613]" 92.86 174 100.00 100.00 4.62e-46 DBJ BAM59181 "membrane integrity integral inner membraneprotein [Bacillus subtilis BEST7003]" 92.86 174 100.00 100.00 4.62e-46 DBJ GAK80134 "putative membreane integrity integral inner membrane protein [Bacillus subtilis Miyagi-4]" 92.86 191 100.00 100.00 9.03e-46 EMBL CAB15080 "putative membrane integrity integral membrane protein [Bacillus subtilis subsp. subtilis str. 168]" 92.86 174 100.00 100.00 4.62e-46 EMBL CCU60134 "putative membrane protein [Bacillus subtilis E1]" 92.86 191 100.00 100.00 9.03e-46 EMBL CEI58332 "membrane protein [Bacillus subtilis]" 92.86 191 100.00 100.00 8.28e-46 EMBL CEJ78754 "membrane protein [Bacillus sp.]" 92.86 191 100.00 100.00 8.28e-46 EMBL CUB18741 "putative membrane protein YuaF [Bacillus subtilis]" 92.86 174 100.00 100.00 5.26e-46 GB ADV93901 "putative membreane integrity integral inner membrane protein [Bacillus subtilis BSn5]" 92.86 191 100.00 100.00 1.05e-45 GB AEP92103 "conserved hypothetical protein [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 92.86 191 100.00 100.00 8.28e-46 GB AFQ58945 "Putative membrane integrity integral membrane protein [Bacillus subtilis QB928]" 92.86 174 100.00 100.00 4.62e-46 GB AGA22830 "Hypothetical protein YuaF [Bacillus subtilis subsp. subtilis str. BSP1]" 92.86 174 100.00 100.00 5.80e-46 GB AGE64696 "hypothetical protein C663_2953 [Bacillus subtilis XF-1]" 92.86 191 100.00 100.00 8.01e-46 REF NP_390980 "hypothetical protein BSU31020 [Bacillus subtilis subsp. subtilis str. 168]" 92.86 174 100.00 100.00 4.62e-46 REF WP_003243808 "membrane protein [Bacillus subtilis]" 92.86 174 100.00 100.00 4.62e-46 REF WP_009968051 "MULTISPECIES: membrane protein [Bacillus]" 92.86 191 100.00 100.00 8.28e-46 REF WP_014477773 "membrane protein [Bacillus subtilis]" 92.86 191 100.00 100.00 8.28e-46 REF WP_014480657 "MULTISPECIES: hypothetical protein [Bacillus subtilis group]" 92.86 191 100.00 100.00 9.03e-46 SP O32077 "RecName: Full=Uncharacterized membrane protein YuaF" 92.86 174 100.00 100.00 4.62e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $YuaF 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 'Marburg 168' yuaF 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 $YuaF 'recombinant technology' . Escherichia coli BL21 pHIHO1421 ; The plasmid pHIHO1421 was constructed by fusing the coding sequence of residues 97-174 of YuaF to the 3'-end of the malE gene containing an additional thrombin cleavage site. The soluble C-terminal domain of YuaF was generated by cleaving of the malE part by digestion with thrombin. ; 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 $YuaF 0.9 mM '[U-13C; U-15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YuaF 0.9 mM '[U-13C; U-15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YuaF 1 mM [U-15N] TRIS 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3.b.20 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 600 _Details 'TXI-H/C/N triple resonance probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'TCI-H/C/N triple resonance cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_(HB)CB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_2 save_ save_(HB)CB(CGCDCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 7.5 . pH pressure 1 . atm temperature 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift referencing was done using the correction values provided by the REFCOR subroutine of the PREDITOR program (Wang and Wishart 2005, JBNMR 31, 143). ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YuaF _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.81 0.02 2 2 1 1 GLY HA3 H 2.89 0.02 2 3 1 1 GLY CA C 45.0 0.3 1 4 2 2 SER HA H 4.81 0.02 1 5 2 2 SER HB2 H 3.62 0.02 2 6 2 2 SER CA C 59.4 0.3 1 7 2 2 SER CB C 64.5 0.3 1 8 3 3 HIS HA H 4.39 0.02 1 9 3 3 HIS HB2 H 2.87 0.02 2 10 3 3 HIS HB3 H 2.84 0.02 2 11 3 3 HIS HD2 H 6.77 0.02 1 12 3 3 HIS HE1 H 7.52 0.02 1 13 3 3 HIS CA C 57.0 0.3 1 14 3 3 HIS CB C 31.3 0.3 1 15 3 3 HIS CD2 C 120.4 0.3 1 16 3 3 HIS CE1 C 139.3 0.3 1 17 4 4 MET H H 8.08 0.02 1 18 4 4 MET HA H 4.19 0.02 1 19 4 4 MET HB2 H 2.24 0.02 2 20 4 4 MET HB3 H 2.18 0.02 2 21 4 4 MET HE H 1.84 0.02 1 22 4 4 MET HG2 H 1.81 0.02 2 23 4 4 MET HG3 H 1.71 0.02 2 24 4 4 MET C C 177.2 0.3 1 25 4 4 MET CA C 55.8 0.3 1 26 4 4 MET CB C 32.3 0.3 1 27 4 4 MET CE C 17.3 0.3 1 28 4 4 MET CG C 33.1 0.3 1 29 4 4 MET N N 120.1 0.3 1 30 5 5 LEU H H 8.15 0.02 1 31 5 5 LEU HA H 4.12 0.02 1 32 5 5 LEU HB2 H 1.31 0.02 1 33 5 5 LEU HD1 H 0.69 0.02 1 34 5 5 LEU HD2 H 0.63 0.02 1 35 5 5 LEU HG H 1.40 0.02 1 36 5 5 LEU C C 178.7 0.3 1 37 5 5 LEU CA C 55.6 0.3 1 38 5 5 LEU CB C 42.6 0.3 1 39 5 5 LEU CD1 C 25.4 0.3 1 40 5 5 LEU CD2 C 23.8 0.3 1 41 5 5 LEU CG C 27.4 0.3 1 42 5 5 LEU N N 121.8 0.3 1 43 6 6 GLU H H 8.29 0.02 1 44 6 6 GLU HA H 4.07 0.02 1 45 6 6 GLU HB2 H 1.82 0.02 2 46 6 6 GLU HB3 H 1.75 0.02 2 47 6 6 GLU HG2 H 2.04 0.02 1 48 6 6 GLU C C 177.8 0.3 1 49 6 6 GLU CA C 57.0 0.3 1 50 6 6 GLU CB C 30.5 0.3 1 51 6 6 GLU CG C 36.8 0.3 1 52 6 6 GLU N N 120.4 0.3 1 53 7 7 SER H H 8.21 0.02 1 54 7 7 SER HA H 4.25 0.02 1 55 7 7 SER HB2 H 3.72 0.02 2 56 7 7 SER HB3 H 3.66 0.02 2 57 7 7 SER C C 175.9 0.3 1 58 7 7 SER CA C 58.7 0.3 1 59 7 7 SER CB C 64.3 0.3 1 60 7 7 SER N N 115.4 0.3 1 61 8 8 SER H H 8.27 0.02 1 62 8 8 SER HA H 4.25 0.02 1 63 8 8 SER HB2 H 3.73 0.02 2 64 8 8 SER HB3 H 3.62 0.02 2 65 8 8 SER C C 175.8 0.3 1 66 8 8 SER CA C 58.7 0.3 1 67 8 8 SER CB C 64.2 0.3 1 68 8 8 SER N N 116.5 0.3 1 69 9 9 ALA H H 8.24 0.02 1 70 9 9 ALA HA H 4.07 0.02 1 71 9 9 ALA HB H 1.18 0.02 1 72 9 9 ALA C C 179.4 0.3 1 73 9 9 ALA CA C 53.4 0.3 1 74 9 9 ALA CB C 19.5 0.3 1 75 9 9 ALA N N 124.6 0.3 1 76 10 10 GLU H H 8.21 0.02 1 77 10 10 GLU HA H 3.95 0.02 1 78 10 10 GLU HB2 H 1.83 0.02 2 79 10 10 GLU HB3 H 1.74 0.02 2 80 10 10 GLU HG2 H 2.04 0.02 1 81 10 10 GLU C C 178.2 0.3 1 82 10 10 GLU CA C 57.5 0.3 1 83 10 10 GLU CB C 30.7 0.3 1 84 10 10 GLU CG C 36.8 0.3 1 85 10 10 GLU N N 118.1 0.3 1 86 11 11 GLU H H 8.19 0.02 1 87 11 11 GLU HA H 4.02 0.02 1 88 11 11 GLU HB2 H 1.84 0.02 2 89 11 11 GLU HB3 H 1.76 0.02 2 90 11 11 GLU HG2 H 2.05 0.02 1 91 11 11 GLU C C 178.0 0.3 1 92 11 11 GLU CA C 57.4 0.3 1 93 11 11 GLU CB C 30.4 0.3 1 94 11 11 GLU CG C 37.3 0.3 1 95 11 11 GLU N N 120.1 0.3 1 96 12 12 SER H H 8.14 0.02 1 97 12 12 SER HA H 4.17 0.02 1 98 12 12 SER HB2 H 3.67 0.02 1 99 12 12 SER C C 176.0 0.3 1 100 12 12 SER CA C 59.3 0.3 1 101 12 12 SER CB C 64.2 0.3 1 102 12 12 SER N N 115.0 0.3 1 103 13 13 LEU H H 8.04 0.02 1 104 13 13 LEU HA H 4.08 0.02 1 105 13 13 LEU HB2 H 1.43 0.02 2 106 13 13 LEU HB3 H 1.37 0.02 2 107 13 13 LEU HD1 H 0.64 0.02 1 108 13 13 LEU HD2 H 0.64 0.02 1 109 13 13 LEU HG H 1.32 0.02 1 110 13 13 LEU C C 178.5 0.3 1 111 13 13 LEU CA C 55.8 0.3 1 112 13 13 LEU CB C 42.7 0.3 1 113 13 13 LEU CD1 C 26.7 0.3 1 114 13 13 LEU CD2 C 23.9 0.3 1 115 13 13 LEU CG C 27.7 0.3 1 116 13 13 LEU N N 122.5 0.3 1 117 14 14 ALA H H 7.95 0.02 1 118 14 14 ALA HA H 4.02 0.02 1 119 14 14 ALA HB H 1.10 0.02 1 120 14 14 ALA C C 178.5 0.3 1 121 14 14 ALA CA C 53.1 0.3 1 122 14 14 ALA CB C 19.5 0.3 1 123 14 14 ALA N N 122.2 0.3 1 124 15 15 TYR H H 7.74 0.02 1 125 15 15 TYR HA H 4.29 0.02 1 126 15 15 TYR HB3 H 2.76 0.02 1 127 15 15 TYR HD1 H 6.81 0.02 1 128 15 15 TYR HE1 H 6.54 0.02 1 129 15 15 TYR C C 176.6 0.3 1 130 15 15 TYR CA C 58.2 0.3 1 131 15 15 TYR CB C 39.2 0.3 1 132 15 15 TYR CD1 C 134.1 0.3 1 133 15 15 TYR CD2 C 134.1 0.3 1 134 15 15 TYR CE1 C 118.8 0.3 1 135 15 15 TYR CE2 C 118.8 0.3 1 136 15 15 TYR N N 117.1 0.3 1 137 16 16 ARG H H 8.05 0.02 1 138 16 16 ARG HA H 4.08 0.02 1 139 16 16 ARG HB2 H 1.62 0.02 2 140 16 16 ARG HB3 H 1.47 0.02 2 141 16 16 ARG HD2 H 2.97 0.02 1 142 16 16 ARG HE H 7.14 0.02 1 143 16 16 ARG HG2 H 1.34 0.02 1 144 16 16 ARG C C 177.6 0.3 1 145 16 16 ARG CA C 55.8 0.3 1 146 16 16 ARG CB C 31.6 0.3 1 147 16 16 ARG CD C 43.7 0.3 1 148 16 16 ARG CG C 27.6 0.3 1 149 16 16 ARG CZ C 160.5 0.3 1 150 16 16 ARG N N 121.9 0.3 1 151 16 16 ARG NE N 81.6 0.3 1 152 17 17 GLU H H 8.35 0.02 1 153 17 17 GLU HA H 3.80 0.02 1 154 17 17 GLU HB2 H 1.79 0.02 2 155 17 17 GLU HB3 H 1.75 0.02 2 156 17 17 GLU HG2 H 1.99 0.02 1 157 17 17 GLU C C 177.9 0.3 1 158 17 17 GLU CA C 58.5 0.3 1 159 17 17 GLU CB C 30.7 0.3 1 160 17 17 GLU CG C 37.3 0.3 1 161 17 17 GLU N N 121.6 0.3 1 162 18 18 ASP H H 8.16 0.02 1 163 18 18 ASP HA H 4.18 0.02 1 164 18 18 ASP HB2 H 2.40 0.02 2 165 18 18 ASP HB3 H 2.32 0.02 2 166 18 18 ASP C C 177.9 0.3 1 167 18 18 ASP CA C 55.9 0.3 1 168 18 18 ASP CB C 41.4 0.3 1 169 18 18 ASP N N 116.6 0.3 1 170 19 19 ASP H H 7.82 0.02 1 171 19 19 ASP HA H 4.32 0.02 1 172 19 19 ASP HB2 H 2.50 0.02 2 173 19 19 ASP HB3 H 2.59 0.02 2 174 19 19 ASP C C 177.9 0.3 1 175 19 19 ASP CA C 55.1 0.3 1 176 19 19 ASP CB C 41.4 0.3 1 177 19 19 ASP N N 118.1 0.3 1 178 20 20 LEU H H 7.72 0.02 1 179 20 20 LEU HA H 3.88 0.02 1 180 20 20 LEU HB2 H 1.47 0.02 1 181 20 20 LEU HB3 H 1.13 0.02 1 182 20 20 LEU HD1 H 0.70 0.02 1 183 20 20 LEU HD2 H 0.53 0.02 1 184 20 20 LEU HG H 1.41 0.02 1 185 20 20 LEU C C 178.3 0.3 1 186 20 20 LEU CA C 55.7 0.3 1 187 20 20 LEU CB C 42.6 0.3 1 188 20 20 LEU CD1 C 25.3 0.3 1 189 20 20 LEU CD2 C 23.6 0.3 1 190 20 20 LEU CG C 27.3 0.3 1 191 20 20 LEU N N 119.0 0.3 1 192 21 21 ARG H H 7.41 0.02 1 193 21 21 ARG HA H 3.28 0.02 1 194 21 21 ARG HB3 H 1.49 0.02 1 195 21 21 ARG HD2 H 3.09 0.02 1 196 21 21 ARG HE H 7.49 0.02 1 197 21 21 ARG HG2 H 1.04 0.02 1 198 21 21 ARG HG3 H 1.47 0.02 1 199 21 21 ARG C C 178.7 0.3 1 200 21 21 ARG CA C 59.2 0.3 1 201 21 21 ARG CB C 29.9 0.3 1 202 21 21 ARG CD C 43.7 0.3 1 203 21 21 ARG CG C 29.2 0.3 1 204 21 21 ARG CZ C 160.8 0.3 1 205 21 21 ARG N N 116.0 0.3 1 206 21 21 ARG NE N 82.3 0.3 1 207 22 22 GLY H H 8.59 0.02 1 208 22 22 GLY HA2 H 3.37 0.02 2 209 22 22 GLY HA3 H 4.01 0.02 2 210 22 22 GLY C C 175.1 0.3 1 211 22 22 GLY CA C 45.6 0.3 1 212 22 22 GLY N N 109.8 0.3 1 213 23 23 ARG H H 7.32 0.02 1 214 23 23 ARG HA H 4.13 0.02 1 215 23 23 ARG HB2 H 1.68 0.02 2 216 23 23 ARG HB3 H 1.79 0.02 2 217 23 23 ARG HD2 H 2.88 0.02 2 218 23 23 ARG HD3 H 3.04 0.02 2 219 23 23 ARG HG2 H 1.42 0.02 1 220 23 23 ARG C C 175.7 0.3 1 221 23 23 ARG CA C 54.8 0.3 1 222 23 23 ARG CB C 30.8 0.3 1 223 23 23 ARG CD C 42.5 0.3 1 224 23 23 ARG CG C 28.2 0.3 1 225 23 23 ARG N N 116.6 0.3 1 226 24 24 LEU H H 7.96 0.02 1 227 24 24 LEU HA H 5.26 0.02 1 228 24 24 LEU HB2 H 1.49 0.02 2 229 24 24 LEU HB3 H 1.02 0.02 2 230 24 24 LEU HD1 H 0.47 0.02 1 231 24 24 LEU HD2 H 0.14 0.02 1 232 24 24 LEU HG H 1.35 0.02 1 233 24 24 LEU C C 179.0 0.3 1 234 24 24 LEU CA C 53.4 0.3 1 235 24 24 LEU CB C 43.9 0.3 1 236 24 24 LEU CD1 C 25.7 0.3 1 237 24 24 LEU CD2 C 23.6 0.3 1 238 24 24 LEU CG C 27.5 0.3 1 239 24 24 LEU N N 116.5 0.3 1 240 25 25 GLY H H 8.76 0.02 1 241 25 25 GLY HA2 H 4.56 0.02 2 242 25 25 GLY HA3 H 3.16 0.02 2 243 25 25 GLY C C 173.0 0.3 1 244 25 25 GLY CA C 45.2 0.3 1 245 25 25 GLY N N 105.1 0.3 1 246 26 26 LYS H H 8.32 0.02 1 247 26 26 LYS HA H 4.95 0.02 1 248 26 26 LYS HB2 H 1.37 0.02 2 249 26 26 LYS HB3 H 1.30 0.02 2 250 26 26 LYS HD2 H 1.28 0.02 1 251 26 26 LYS HE2 H 2.57 0.02 1 252 26 26 LYS HG2 H 0.96 0.02 1 253 26 26 LYS C C 177.3 0.3 1 254 26 26 LYS CA C 54.6 0.3 1 255 26 26 LYS CB C 36.5 0.3 1 256 26 26 LYS CD C 29.5 0.3 1 257 26 26 LYS CE C 42.0 0.3 1 258 26 26 LYS CG C 25.2 0.3 1 259 26 26 LYS N N 117.5 0.3 1 260 27 27 VAL H H 7.99 0.02 1 261 27 27 VAL HA H 3.89 0.02 1 262 27 27 VAL HB H 1.85 0.02 1 263 27 27 VAL HG1 H 0.66 0.02 1 264 27 27 VAL HG2 H 0.66 0.02 1 265 27 27 VAL C C 177.4 0.3 1 266 27 27 VAL CA C 64.2 0.3 1 267 27 27 VAL CB C 32.6 0.3 1 268 27 27 VAL CG1 C 23.6 0.3 1 269 27 27 VAL CG2 C 23.6 0.3 1 270 27 27 VAL N N 122.3 0.3 1 271 28 28 ILE H H 8.40 0.02 1 272 28 28 ILE HA H 4.51 0.02 1 273 28 28 ILE HB H 1.84 0.02 1 274 28 28 ILE HD1 H 0.60 0.02 1 275 28 28 ILE HG13 H 1.20 0.02 1 276 28 28 ILE HG2 H 0.67 0.02 1 277 28 28 ILE C C 176.8 0.3 1 278 28 28 ILE CA C 62.1 0.3 1 279 28 28 ILE CB C 40.0 0.3 1 280 28 28 ILE CD1 C 14.7 0.3 1 281 28 28 ILE CG1 C 28.0 0.3 1 282 28 28 ILE CG2 C 19.2 0.3 1 283 28 28 ILE N N 123.9 0.3 1 284 29 29 THR H H 7.48 0.02 1 285 29 29 THR HA H 4.28 0.02 1 286 29 29 THR HB H 3.78 0.02 1 287 29 29 THR HG2 H 1.20 0.02 1 288 29 29 THR C C 174.0 0.3 1 289 29 29 THR CA C 63.4 0.3 1 290 29 29 THR CB C 71.1 0.3 1 291 29 29 THR CG2 C 23.1 0.3 1 292 29 29 THR N N 119.4 0.3 1 293 30 30 ALA H H 8.86 0.02 1 294 30 30 ALA HA H 3.75 0.02 1 295 30 30 ALA HB H 1.20 0.02 1 296 30 30 ALA C C 176.7 0.3 1 297 30 30 ALA CA C 53.7 0.3 1 298 30 30 ALA CB C 19.1 0.3 1 299 30 30 ALA N N 125.4 0.3 1 300 31 31 VAL H H 8.41 0.02 1 301 31 31 VAL HA H 3.94 0.02 1 302 31 31 VAL HB H 1.83 0.02 1 303 31 31 VAL HG1 H 0.79 0.02 1 304 31 31 VAL HG2 H 0.62 0.02 1 305 31 31 VAL C C 174.9 0.3 1 306 31 31 VAL CA C 59.2 0.3 1 307 31 31 VAL CB C 33.6 0.3 1 308 31 31 VAL CG1 C 22.7 0.3 1 309 31 31 VAL CG2 C 21.1 0.3 1 310 31 31 VAL N N 121.8 0.3 1 311 32 32 PRO HA H 4.52 0.02 1 312 32 32 PRO HB2 H 1.86 0.02 2 313 32 32 PRO HB3 H 1.63 0.02 2 314 32 32 PRO HD2 H 3.98 0.02 2 315 32 32 PRO HD3 H 2.99 0.02 2 316 32 32 PRO HG2 H 1.72 0.02 2 317 32 32 PRO HG3 H 1.25 0.02 2 318 32 32 PRO C C 177.8 0.3 1 319 32 32 PRO CA C 61.8 0.3 1 320 32 32 PRO CB C 32.7 0.3 1 321 32 32 PRO CD C 51.2 0.3 1 322 32 32 PRO CG C 26.7 0.3 1 323 33 33 VAL H H 8.10 0.02 1 324 33 33 VAL HA H 3.12 0.02 1 325 33 33 VAL HB H 1.55 0.02 1 326 33 33 VAL HG1 H 0.79 0.02 1 327 33 33 VAL HG2 H 0.64 0.02 1 328 33 33 VAL C C 178.6 0.3 1 329 33 33 VAL CA C 64.9 0.3 1 330 33 33 VAL CB C 32.1 0.3 1 331 33 33 VAL CG1 C 22.8 0.3 1 332 33 33 VAL CG2 C 21.4 0.3 1 333 33 33 VAL N N 118.6 0.3 1 334 34 34 ASP H H 9.07 0.02 1 335 34 34 ASP HA H 4.17 0.02 1 336 34 34 ASP HB2 H 2.66 0.02 2 337 34 34 ASP HB3 H 2.61 0.02 2 338 34 34 ASP C C 176.1 0.3 1 339 34 34 ASP CA C 55.9 0.3 1 340 34 34 ASP CB C 40.1 0.3 1 341 34 34 ASP N N 120.4 0.3 1 342 35 35 GLY H H 6.89 0.02 1 343 35 35 GLY HA2 H 3.45 0.02 2 344 35 35 GLY HA3 H 3.49 0.02 2 345 35 35 GLY C C 172.3 0.3 1 346 35 35 GLY CA C 45.6 0.3 1 347 35 35 GLY N N 103.3 0.3 1 348 36 36 PHE H H 8.35 0.02 1 349 36 36 PHE HA H 5.24 0.02 1 350 36 36 PHE HB2 H 2.77 0.02 2 351 36 36 PHE HB3 H 3.02 0.02 2 352 36 36 PHE HD1 H 6.99 0.02 1 353 36 36 PHE HE1 H 7.13 0.02 1 354 36 36 PHE HZ H 7.07 0.02 1 355 36 36 PHE C C 178.0 0.3 1 356 36 36 PHE CA C 56.7 0.3 1 357 36 36 PHE CB C 42.8 0.3 1 358 36 36 PHE CD1 C 133.0 0.3 1 359 36 36 PHE CD2 C 133.0 0.3 1 360 36 36 PHE CE1 C 132.1 0.3 1 361 36 36 PHE CE2 C 132.1 0.3 1 362 36 36 PHE CZ C 130.5 0.3 1 363 36 36 PHE N N 115.6 0.3 1 364 37 37 GLY H H 9.11 0.02 1 365 37 37 GLY HA2 H 4.33 0.02 2 366 37 37 GLY HA3 H 3.52 0.02 2 367 37 37 GLY C C 175.2 0.3 1 368 37 37 GLY CA C 44.7 0.3 1 369 37 37 GLY N N 108.3 0.3 1 370 38 38 GLU H H 8.62 0.02 1 371 38 38 GLU HA H 5.16 0.02 1 372 38 38 GLU HB2 H 1.74 0.02 2 373 38 38 GLU HB3 H 1.68 0.02 2 374 38 38 GLU HG2 H 1.94 0.02 2 375 38 38 GLU HG3 H 1.83 0.02 2 376 38 38 GLU C C 176.3 0.3 1 377 38 38 GLU CA C 56.5 0.3 1 378 38 38 GLU CB C 35.4 0.3 1 379 38 38 GLU CG C 37.6 0.3 1 380 38 38 GLU N N 120.6 0.3 1 381 39 39 VAL H H 8.98 0.02 1 382 39 39 VAL HA H 4.77 0.02 1 383 39 39 VAL HB H 1.39 0.02 1 384 39 39 VAL HG1 H 0.47 0.02 1 385 39 39 VAL HG2 H 0.36 0.02 1 386 39 39 VAL C C 174.1 0.3 1 387 39 39 VAL CA C 59.7 0.3 1 388 39 39 VAL CB C 37.4 0.3 1 389 39 39 VAL CG1 C 23.4 0.3 1 390 39 39 VAL CG2 C 21.7 0.3 1 391 39 39 VAL N N 123.1 0.3 1 392 40 40 VAL H H 8.58 0.02 1 393 40 40 VAL HA H 5.10 0.02 1 394 40 40 VAL HB H 1.64 0.02 1 395 40 40 VAL HG1 H 0.72 0.02 1 396 40 40 VAL HG2 H 0.70 0.02 1 397 40 40 VAL C C 176.5 0.3 1 398 40 40 VAL CA C 59.5 0.3 1 399 40 40 VAL CB C 34.9 0.3 1 400 40 40 VAL CG1 C 22.2 0.3 1 401 40 40 VAL CG2 C 21.7 0.3 1 402 40 40 VAL N N 120.0 0.3 1 403 41 41 ILE H H 8.98 0.02 1 404 41 41 ILE HA H 4.16 0.02 1 405 41 41 ILE HB H 1.41 0.02 1 406 41 41 ILE HD1 H 0.40 0.02 1 407 41 41 ILE HG12 H 0.80 0.02 2 408 41 41 ILE HG13 H 1.10 0.02 2 409 41 41 ILE HG2 H 0.60 0.02 1 410 41 41 ILE C C 175.9 0.3 1 411 41 41 ILE CA C 60.2 0.3 1 412 41 41 ILE CB C 41.6 0.3 1 413 41 41 ILE CD1 C 14.9 0.3 1 414 41 41 ILE CG1 C 28.2 0.3 1 415 41 41 ILE CG2 C 17.9 0.3 1 416 41 41 ILE N N 126.6 0.3 1 417 42 42 GLU H H 8.76 0.02 1 418 42 42 GLU HA H 4.30 0.02 1 419 42 42 GLU HB2 H 1.78 0.02 2 420 42 42 GLU HB3 H 1.70 0.02 2 421 42 42 GLU HG2 H 2.03 0.02 2 422 42 42 GLU HG3 H 1.99 0.02 2 423 42 42 GLU C C 177.2 0.3 1 424 42 42 GLU CA C 56.3 0.3 1 425 42 42 GLU CB C 30.6 0.3 1 426 42 42 GLU CG C 36.5 0.3 1 427 42 42 GLU N N 125.2 0.3 1 428 43 43 GLY H H 7.86 0.02 1 429 43 43 GLY HA2 H 4.05 0.02 2 430 43 43 GLY HA3 H 3.72 0.02 2 431 43 43 GLY C C 175.5 0.3 1 432 43 43 GLY CA C 44.9 0.3 1 433 43 43 GLY N N 110.1 0.3 1 434 44 44 ILE H H 8.45 0.02 1 435 44 44 ILE HA H 3.83 0.02 1 436 44 44 ILE HB H 1.61 0.02 1 437 44 44 ILE HD1 H 0.62 0.02 1 438 44 44 ILE HG12 H 1.25 0.02 2 439 44 44 ILE HG13 H 0.96 0.02 2 440 44 44 ILE HG2 H 0.65 0.02 1 441 44 44 ILE C C 178.5 0.3 1 442 44 44 ILE CA C 62.9 0.3 1 443 44 44 ILE CB C 38.2 0.3 1 444 44 44 ILE CD1 C 13.5 0.3 1 445 44 44 ILE CG1 C 28.2 0.3 1 446 44 44 ILE CG2 C 17.8 0.3 1 447 44 44 ILE N N 120.1 0.3 1 448 45 45 GLY H H 8.58 0.02 1 449 45 45 GLY HA2 H 3.93 0.02 2 450 45 45 GLY HA3 H 3.37 0.02 2 451 45 45 GLY C C 175.3 0.3 1 452 45 45 GLY CA C 45.6 0.3 1 453 45 45 GLY N N 110.1 0.3 1 454 46 46 GLY H H 7.38 0.02 1 455 46 46 GLY HA2 H 4.18 0.02 2 456 46 46 GLY HA3 H 3.67 0.02 2 457 46 46 GLY C C 174.2 0.3 1 458 46 46 GLY CA C 44.8 0.3 1 459 46 46 GLY N N 106.5 0.3 1 460 47 47 THR H H 8.21 0.02 1 461 47 47 THR HA H 4.38 0.02 1 462 47 47 THR HB H 3.77 0.02 1 463 47 47 THR HG2 H 0.91 0.02 1 464 47 47 THR C C 175.6 0.3 1 465 47 47 THR CA C 62.9 0.3 1 466 47 47 THR CB C 70.4 0.3 1 467 47 47 THR CG2 C 22.8 0.3 1 468 47 47 THR N N 114.1 0.3 1 469 48 48 ILE H H 8.67 0.02 1 470 48 48 ILE HA H 4.18 0.02 1 471 48 48 ILE HB H 1.53 0.02 1 472 48 48 ILE HD1 H 0.51 0.02 1 473 48 48 ILE HG12 H 1.21 0.02 2 474 48 48 ILE HG13 H 0.79 0.02 2 475 48 48 ILE HG2 H 0.60 0.02 1 476 48 48 ILE C C 175.0 0.3 1 477 48 48 ILE CA C 60.6 0.3 1 478 48 48 ILE CB C 41.8 0.3 1 479 48 48 ILE CD1 C 14.6 0.3 1 480 48 48 ILE CG1 C 27.6 0.3 1 481 48 48 ILE CG2 C 18.2 0.3 1 482 48 48 ILE N N 123.8 0.3 1 483 49 49 SER H H 8.29 0.02 1 484 49 49 SER HA H 5.28 0.02 1 485 49 49 SER HB2 H 3.51 0.02 2 486 49 49 SER HB3 H 3.37 0.02 2 487 49 49 SER C C 175.7 0.3 1 488 49 49 SER CA C 57.0 0.3 1 489 49 49 SER CB C 65.1 0.3 1 490 49 49 SER N N 119.2 0.3 1 491 50 50 LYS H H 8.72 0.02 1 492 50 50 LYS HA H 4.64 0.02 1 493 50 50 LYS HB2 H 1.90 0.02 2 494 50 50 LYS HB3 H 1.28 0.02 2 495 50 50 LYS HD2 H 1.62 0.02 2 496 50 50 LYS HD3 H 1.47 0.02 2 497 50 50 LYS HE2 H 2.75 0.02 2 498 50 50 LYS HE3 H 2.53 0.02 2 499 50 50 LYS HG2 H 1.19 0.02 2 500 50 50 LYS HG3 H 1.02 0.02 2 501 50 50 LYS C C 177.0 0.3 1 502 50 50 LYS CA C 53.9 0.3 1 503 50 50 LYS CB C 38.4 0.3 1 504 50 50 LYS CD C 28.9 0.3 1 505 50 50 LYS CE C 42.2 0.3 1 506 50 50 LYS CG C 25.1 0.3 1 507 50 50 LYS N N 122.1 0.3 1 508 51 51 SER H H 8.51 0.02 1 509 51 51 SER HA H 4.18 0.02 1 510 51 51 SER HB2 H 3.62 0.02 1 511 51 51 SER HB3 H 3.57 0.02 1 512 51 51 SER C C 174.4 0.3 1 513 51 51 SER CA C 59.0 0.3 1 514 51 51 SER CB C 64.5 0.3 1 515 51 51 SER N N 115.7 0.3 1 516 52 52 ALA H H 7.91 0.02 1 517 52 52 ALA HA H 5.59 0.02 1 518 52 52 ALA HB H 0.90 0.02 1 519 52 52 ALA C C 176.3 0.3 1 520 52 52 ALA CA C 50.7 0.3 1 521 52 52 ALA CB C 25.4 0.3 1 522 52 52 ALA N N 122.6 0.3 1 523 53 53 VAL H H 8.96 0.02 1 524 53 53 VAL HA H 4.59 0.02 1 525 53 53 VAL HB H 1.90 0.02 1 526 53 53 VAL HG1 H 0.59 0.02 1 527 53 53 VAL HG2 H 0.61 0.02 1 528 53 53 VAL C C 176.3 0.3 1 529 53 53 VAL CA C 59.0 0.3 1 530 53 53 VAL CB C 35.5 0.3 1 531 53 53 VAL CG1 C 22.7 0.3 1 532 53 53 VAL CG2 C 19.3 0.3 1 533 53 53 VAL N N 111.8 0.3 1 534 54 54 SER H H 8.40 0.02 1 535 54 54 SER HA H 4.78 0.02 1 536 54 54 SER HB2 H 3.62 0.02 2 537 54 54 SER HB3 H 3.58 0.02 2 538 54 54 SER C C 178.8 0.3 1 539 54 54 SER CA C 56.4 0.3 1 540 54 54 SER CB C 64.8 0.3 1 541 54 54 SER N N 114.1 0.3 1 542 55 55 PHE H H 9.39 0.02 1 543 55 55 PHE HA H 3.98 0.02 1 544 55 55 PHE HB2 H 2.77 0.02 2 545 55 55 PHE HB3 H 2.57 0.02 2 546 55 55 PHE HD1 H 6.97 0.02 1 547 55 55 PHE HE1 H 7.14 0.02 1 548 55 55 PHE HZ H 7.07 0.02 1 549 55 55 PHE C C 176.3 0.3 1 550 55 55 PHE CA C 61.3 0.3 1 551 55 55 PHE CB C 40.3 0.3 1 552 55 55 PHE CD1 C 133.0 0.3 1 553 55 55 PHE CD2 C 133.0 0.3 1 554 55 55 PHE CE1 C 132.1 0.3 1 555 55 55 PHE CE2 C 132.1 0.3 1 556 55 55 PHE CZ C 130.5 0.3 1 557 55 55 PHE N N 130.1 0.3 1 558 56 56 ASP H H 7.81 0.02 1 559 56 56 ASP HA H 4.27 0.02 1 560 56 56 ASP HB2 H 2.44 0.02 2 561 56 56 ASP HB3 H 2.36 0.02 2 562 56 56 ASP C C 176.8 0.3 1 563 56 56 ASP CA C 53.0 0.3 1 564 56 56 ASP CB C 41.8 0.3 1 565 56 56 ASP N N 113.3 0.3 1 566 57 57 ASN H H 7.73 0.02 1 567 57 57 ASN HA H 4.20 0.02 1 568 57 57 ASN HB2 H 2.95 0.02 2 569 57 57 ASN HB3 H 2.25 0.02 2 570 57 57 ASN HD21 H 7.05 0.02 1 571 57 57 ASN HD22 H 7.24 0.02 1 572 57 57 ASN C C 174.4 0.3 1 573 57 57 ASN CA C 54.5 0.3 1 574 57 57 ASN CB C 38.4 0.3 1 575 57 57 ASN CG C 179.3 0.3 1 576 57 57 ASN N N 114.6 0.3 1 577 57 57 ASN ND2 N 110.5 0.3 1 578 58 58 GLN H H 7.59 0.02 1 579 58 58 GLN HA H 4.31 0.02 1 580 58 58 GLN HB2 H 1.65 0.02 2 581 58 58 GLN HB3 H 1.54 0.02 2 582 58 58 GLN HE21 H 7.45 0.02 1 583 58 58 GLN HE22 H 6.69 0.02 1 584 58 58 GLN HG2 H 1.95 0.02 1 585 58 58 GLN C C 176.4 0.3 1 586 58 58 GLN CA C 54.5 0.3 1 587 58 58 GLN CB C 31.6 0.3 1 588 58 58 GLN CD C 182.1 0.3 1 589 58 58 GLN CG C 34.3 0.3 1 590 58 58 GLN N N 112.1 0.3 1 591 58 58 GLN NE2 N 111.6 0.3 1 592 59 59 GLN H H 8.25 0.02 1 593 59 59 GLN HA H 4.33 0.02 1 594 59 59 GLN HB2 H 1.91 0.02 2 595 59 59 GLN HB3 H 1.74 0.02 2 596 59 59 GLN HE21 H 6.68 0.02 1 597 59 59 GLN HE22 H 7.17 0.02 1 598 59 59 GLN HG2 H 2.16 0.02 2 599 59 59 GLN HG3 H 2.10 0.02 2 600 59 59 GLN C C 178.1 0.3 1 601 59 59 GLN CA C 56.3 0.3 1 602 59 59 GLN CB C 29.6 0.3 1 603 59 59 GLN CD C 181.5 0.3 1 604 59 59 GLN CG C 34.3 0.3 1 605 59 59 GLN N N 118.6 0.3 1 606 59 59 GLN NE2 N 109.7 0.3 1 607 60 60 ILE H H 8.84 0.02 1 608 60 60 ILE HA H 4.16 0.02 1 609 60 60 ILE HB H 1.32 0.02 1 610 60 60 ILE HD1 H 0.57 0.02 1 611 60 60 ILE HG12 H 1.62 0.02 2 612 60 60 ILE HG13 H 1.58 0.02 2 613 60 60 ILE HG2 H 0.76 0.02 1 614 60 60 ILE C C 176.6 0.3 1 615 60 60 ILE CA C 61.7 0.3 1 616 60 60 ILE CB C 41.1 0.3 1 617 60 60 ILE CD1 C 15.7 0.3 1 618 60 60 ILE CG1 C 26.5 0.3 1 619 60 60 ILE CG2 C 20.3 0.3 1 620 60 60 ILE N N 121.1 0.3 1 621 61 61 SER H H 8.60 0.02 1 622 61 61 SER HA H 4.13 0.02 1 623 61 61 SER HB2 H 3.79 0.02 2 624 61 61 SER HB3 H 3.65 0.02 2 625 61 61 SER C C 176.8 0.3 1 626 61 61 SER CA C 59.4 0.3 1 627 61 61 SER CB C 64.9 0.3 1 628 61 61 SER N N 120.4 0.3 1 629 62 62 TYR H H 8.85 0.02 1 630 62 62 TYR HA H 3.42 0.02 1 631 62 62 TYR HB2 H 2.88 0.02 2 632 62 62 TYR HB3 H 2.60 0.02 2 633 62 62 TYR HD1 H 6.72 0.02 1 634 62 62 TYR HE1 H 6.76 0.02 1 635 62 62 TYR C C 177.1 0.3 1 636 62 62 TYR CA C 61.1 0.3 1 637 62 62 TYR CB C 39.4 0.3 1 638 62 62 TYR CD1 C 134.1 0.3 1 639 62 62 TYR CD2 C 134.1 0.3 1 640 62 62 TYR CE1 C 119.1 0.3 1 641 62 62 TYR CE2 C 119.1 0.3 1 642 62 62 TYR N N 120.5 0.3 1 643 63 63 GLY H H 8.22 0.02 1 644 63 63 GLY HA2 H 3.82 0.02 2 645 63 63 GLY HA3 H 3.62 0.02 2 646 63 63 GLY C C 174.8 0.3 1 647 63 63 GLY CA C 45.4 0.3 1 648 63 63 GLY N N 114.6 0.3 1 649 64 64 THR H H 7.07 0.02 1 650 64 64 THR HA H 3.86 0.02 1 651 64 64 THR HB H 3.60 0.02 1 652 64 64 THR HG2 H 1.11 0.02 1 653 64 64 THR C C 175.2 0.3 1 654 64 64 THR CA C 64.5 0.3 1 655 64 64 THR CB C 70.1 0.3 1 656 64 64 THR CG2 C 21.7 0.3 1 657 64 64 THR N N 116.4 0.3 1 658 65 65 THR H H 8.92 0.02 1 659 65 65 THR HA H 4.78 0.02 1 660 65 65 THR HB H 4.06 0.02 1 661 65 65 THR HG2 H 1.13 0.02 1 662 65 65 THR C C 175.2 0.3 1 663 65 65 THR CA C 63.9 0.3 1 664 65 65 THR CB C 69.0 0.3 1 665 65 65 THR CG2 C 22.8 0.3 1 666 65 65 THR N N 123.6 0.3 1 667 66 66 VAL H H 8.82 0.02 1 668 66 66 VAL HA H 4.88 0.02 1 669 66 66 VAL HB H 1.66 0.02 1 670 66 66 VAL HG1 H 0.41 0.02 1 671 66 66 VAL HG2 H 0.26 0.02 1 672 66 66 VAL C C 173.2 0.3 1 673 66 66 VAL CA C 58.1 0.3 1 674 66 66 VAL CB C 36.8 0.3 1 675 66 66 VAL CG1 C 23.5 0.3 1 676 66 66 VAL CG2 C 18.3 0.3 1 677 66 66 VAL N N 117.1 0.3 1 678 67 67 LEU H H 8.85 0.02 1 679 67 67 LEU HA H 4.59 0.02 1 680 67 67 LEU HB2 H 1.39 0.02 2 681 67 67 LEU HB3 H 0.89 0.02 2 682 67 67 LEU HD1 H 0.45 0.02 1 683 67 67 LEU HD2 H 0.36 0.02 1 684 67 67 LEU HG H 0.88 0.02 1 685 67 67 LEU C C 178.0 0.3 1 686 67 67 LEU CA C 53.1 0.3 1 687 67 67 LEU CB C 46.3 0.3 1 688 67 67 LEU CD1 C 26.3 0.3 1 689 67 67 LEU CD2 C 24.2 0.3 1 690 67 67 LEU CG C 27.6 0.3 1 691 67 67 LEU N N 120.5 0.3 1 692 68 68 VAL H H 8.35 0.02 1 693 68 68 VAL HA H 3.81 0.02 1 694 68 68 VAL HB H 2.29 0.02 1 695 68 68 VAL HG1 H 0.53 0.02 1 696 68 68 VAL HG2 H 0.60 0.02 1 697 68 68 VAL C C 177.3 0.3 1 698 68 68 VAL CA C 63.7 0.3 1 699 68 68 VAL CB C 31.9 0.3 1 700 68 68 VAL CG1 C 24.0 0.3 1 701 68 68 VAL CG2 C 22.0 0.3 1 702 68 68 VAL N N 122.3 0.3 1 703 69 69 VAL H H 8.85 0.02 1 704 69 69 VAL HA H 3.77 0.02 1 705 69 69 VAL HB H 1.49 0.02 1 706 69 69 VAL HG1 H 0.22 0.02 1 707 69 69 VAL HG2 H 0.26 0.02 1 708 69 69 VAL C C 176.6 0.3 1 709 69 69 VAL CA C 63.6 0.3 1 710 69 69 VAL CB C 33.3 0.3 1 711 69 69 VAL CG1 C 21.8 0.3 1 712 69 69 VAL CG2 C 20.9 0.3 1 713 69 69 VAL N N 127.0 0.3 1 714 70 70 ASP H H 7.83 0.02 1 715 70 70 ASP HA H 4.59 0.02 1 716 70 70 ASP HB2 H 2.49 0.02 2 717 70 70 ASP HB3 H 2.33 0.02 2 718 70 70 ASP C C 174.4 0.3 1 719 70 70 ASP CA C 53.4 0.3 1 720 70 70 ASP CB C 44.5 0.3 1 721 70 70 ASP N N 114.8 0.3 1 722 71 71 ILE H H 8.42 0.02 1 723 71 71 ILE HA H 4.48 0.02 1 724 71 71 ILE HB H 1.38 0.02 1 725 71 71 ILE HD1 H 0.58 0.02 1 726 71 71 ILE HG12 H 0.77 0.02 2 727 71 71 ILE HG13 H 1.01 0.02 2 728 71 71 ILE HG2 H 0.50 0.02 1 729 71 71 ILE C C 175.1 0.3 1 730 71 71 ILE CA C 61.5 0.3 1 731 71 71 ILE CB C 41.6 0.3 1 732 71 71 ILE CD1 C 16.2 0.3 1 733 71 71 ILE CG1 C 28.6 0.3 1 734 71 71 ILE CG2 C 17.3 0.3 1 735 71 71 ILE N N 117.5 0.3 1 736 72 72 ASN H H 8.23 0.02 1 737 72 72 ASN HA H 4.74 0.02 1 738 72 72 ASN HB2 H 2.44 0.02 2 739 72 72 ASN HB3 H 2.36 0.02 2 740 72 72 ASN HD21 H 6.61 0.02 1 741 72 72 ASN HD22 H 7.57 0.02 1 742 72 72 ASN C C 176.2 0.3 1 743 72 72 ASN CA C 53.0 0.3 1 744 72 72 ASN CB C 41.8 0.3 1 745 72 72 ASN CG C 178.0 0.3 1 746 72 72 ASN N N 121.4 0.3 1 747 72 72 ASN ND2 N 112.2 0.3 1 748 73 73 ASN HA H 4.16 0.02 1 749 73 73 ASN HB2 H 2.46 0.02 2 750 73 73 ASN HB3 H 2.81 0.02 2 751 73 73 ASN HD21 H 7.49 0.02 1 752 73 73 ASN HD22 H 6.72 0.02 1 753 73 73 ASN CA C 54.5 0.3 1 754 73 73 ASN CB C 37.8 0.3 1 755 73 73 ASN CG C 179.3 0.3 1 756 73 73 ASN ND2 N 111.8 0.3 1 757 74 74 GLY H H 8.38 0.02 1 758 74 74 GLY HA2 H 3.38 0.02 2 759 74 74 GLY HA3 H 3.91 0.02 2 760 74 74 GLY C C 174.3 0.3 1 761 74 74 GLY CA C 45.9 0.3 1 762 74 74 GLY N N 101.5 0.3 1 763 75 75 VAL H H 7.56 0.02 1 764 75 75 VAL HA H 3.86 0.02 1 765 75 75 VAL HB H 1.99 0.02 1 766 75 75 VAL HG1 H 0.75 0.02 1 767 75 75 VAL HG2 H 0.64 0.02 1 768 75 75 VAL C C 178.2 0.3 1 769 75 75 VAL CA C 62.0 0.3 1 770 75 75 VAL CB C 33.5 0.3 1 771 75 75 VAL CG1 C 21.8 0.3 1 772 75 75 VAL CG2 C 21.7 0.3 1 773 75 75 VAL N N 120.0 0.3 1 774 76 76 LEU H H 8.70 0.02 1 775 76 76 LEU HA H 4.34 0.02 1 776 76 76 LEU HB2 H 1.64 0.02 2 777 76 76 LEU HB3 H 1.09 0.02 2 778 76 76 LEU HD1 H 0.50 0.02 1 779 76 76 LEU HD2 H 0.51 0.02 1 780 76 76 LEU HG H 1.63 0.02 1 781 76 76 LEU C C 176.7 0.3 1 782 76 76 LEU CA C 55.3 0.3 1 783 76 76 LEU CB C 43.3 0.3 1 784 76 76 LEU CD1 C 26.5 0.3 1 785 76 76 LEU CD2 C 22.9 0.3 1 786 76 76 LEU CG C 26.9 0.3 1 787 76 76 LEU N N 126.4 0.3 1 788 77 77 SER H H 8.64 0.02 1 789 77 77 SER HA H 5.13 0.02 1 790 77 77 SER HB2 H 3.49 0.02 2 791 77 77 SER HB3 H 3.46 0.02 2 792 77 77 SER C C 177.1 0.3 1 793 77 77 SER CA C 57.4 0.3 1 794 77 77 SER CB C 63.8 0.3 1 795 77 77 SER N N 117.1 0.3 1 796 78 78 VAL H H 8.85 0.02 1 797 78 78 VAL HA H 5.61 0.02 1 798 78 78 VAL HB H 1.79 0.02 1 799 78 78 VAL HG1 H 0.60 0.02 1 800 78 78 VAL HG2 H 0.47 0.02 1 801 78 78 VAL C C 175.5 0.3 1 802 78 78 VAL CA C 58.7 0.3 1 803 78 78 VAL CB C 36.4 0.3 1 804 78 78 VAL CG1 C 22.8 0.3 1 805 78 78 VAL CG2 C 18.2 0.3 1 806 78 78 VAL N N 115.0 0.3 1 807 79 79 THR H H 8.31 0.02 1 808 79 79 THR HA H 5.15 0.02 1 809 79 79 THR HB H 3.70 0.02 1 810 79 79 THR HG2 H 0.94 0.02 1 811 79 79 THR C C 172.2 0.3 1 812 79 79 THR CA C 58.4 0.3 1 813 79 79 THR CB C 73.4 0.3 1 814 79 79 THR CG2 C 20.5 0.3 1 815 79 79 THR N N 114.5 0.3 1 816 80 80 PRO HA H 4.32 0.02 1 817 80 80 PRO HB2 H 2.13 0.02 2 818 80 80 PRO HB3 H 1.74 0.02 2 819 80 80 PRO HD2 H 3.77 0.02 2 820 80 80 PRO HD3 H 3.67 0.02 2 821 80 80 PRO HG2 H 2.08 0.02 2 822 80 80 PRO HG3 H 1.58 0.02 2 823 80 80 PRO C C 176.6 0.3 1 824 80 80 PRO CA C 64.9 0.3 1 825 80 80 PRO CB C 32.7 0.3 1 826 80 80 PRO CD C 52.8 0.3 1 827 80 80 PRO CG C 29.5 0.3 1 828 81 81 HIS H H 8.55 0.02 1 829 81 81 HIS HA H 4.41 0.02 1 830 81 81 HIS HB3 H 2.46 0.02 1 831 81 81 HIS HD2 H 6.77 0.02 1 832 81 81 HIS HE1 H 7.52 0.02 1 833 81 81 HIS C C 174.8 0.3 1 834 81 81 HIS CA C 56.4 0.3 1 835 81 81 HIS CB C 33.7 0.3 1 836 81 81 HIS CD2 C 120.4 0.3 1 837 81 81 HIS CE1 C 139.3 0.3 1 838 81 81 HIS N N 123.9 0.3 1 839 82 82 GLU H H 7.98 0.02 1 840 82 82 GLU HA H 4.37 0.02 1 841 82 82 GLU HB2 H 1.52 0.02 2 842 82 82 GLU HB3 H 1.71 0.02 2 843 82 82 GLU HG2 H 1.91 0.02 1 844 82 82 GLU C C 174.8 0.3 1 845 82 82 GLU CA C 54.0 0.3 1 846 82 82 GLU CB C 30.5 0.3 1 847 82 82 GLU CG C 36.2 0.3 1 848 82 82 GLU N N 124.4 0.3 1 849 83 83 PRO HA H 4.14 0.02 1 850 83 83 PRO HB2 H 1.99 0.02 2 851 83 83 PRO HB3 H 1.73 0.02 2 852 83 83 PRO HD2 H 3.42 0.02 2 853 83 83 PRO HD3 H 3.23 0.02 2 854 83 83 PRO HG2 H 1.80 0.02 2 855 83 83 PRO HG3 H 1.72 0.02 2 856 83 83 PRO C C 177.6 0.3 1 857 83 83 PRO CA C 63.6 0.3 1 858 83 83 PRO CB C 32.5 0.3 1 859 83 83 PRO CD C 51.0 0.3 1 860 83 83 PRO CG C 27.8 0.3 1 861 84 84 ILE H H 7.61 0.02 1 862 84 84 ILE HA H 3.81 0.02 1 863 84 84 ILE HB H 1.60 0.02 1 864 84 84 ILE HD1 H 0.65 0.02 1 865 84 84 ILE HG12 H 1.21 0.02 2 866 84 84 ILE HG13 H 0.94 0.02 2 867 84 84 ILE HG2 H 0.68 0.02 1 868 84 84 ILE C C 182.7 0.3 1 869 84 84 ILE CA C 63.4 0.3 1 870 84 84 ILE CB C 40.0 0.3 1 871 84 84 ILE CD1 C 14.1 0.3 1 872 84 84 ILE CG1 C 27.7 0.3 1 873 84 84 ILE CG2 C 18.5 0.3 1 874 84 84 ILE N N 123.5 0.3 1 stop_ save_