data_19165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain chemical shift assignments of bacterial acid-stress chaperone HdeA at pH 6 ; _BMRB_accession_number 19165 _BMRB_flat_file_name bmr19165.str _Entry_type original _Submission_date 2013-04-15 _Accession_date 2013-04-15 _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 Crowhurst Karin A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "13C chemical shifts" 358 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-12-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR-monitored titration of acid-stress bacterial chaperone HdeA reveals that Asp and Glu charge neutralization produces a loosened dimer structure in preparation for protein unfolding and chaperone activation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24375557 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garrison McKinzie A. . 2 Crowhurst Karin A. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 23 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 167 _Page_last 178 _Year 2014 _Details . loop_ _Keyword chaperone 'chemical shift assignment' 'E. coli' HdeA NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HdeA homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HdeA homodimer, 1' $HdeA 'HdeA homodimer, 2' $HdeA stop_ _System_molecular_weight 19482 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Symmetric homodimer of HdeA at pH 6' save_ ######################## # Monomeric polymers # ######################## save_HdeA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HdeA _Molecular_mass 9741 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'acid-stress bacterial chaperone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; ADAQKAADNKKPVNSWTCED FLAVDESFQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQACTQDKQANFKDKVKG EWDKIKKDM ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ALA 4 GLN 5 LYS 6 ALA 7 ALA 8 ASP 9 ASN 10 LYS 11 LYS 12 PRO 13 VAL 14 ASN 15 SER 16 TRP 17 THR 18 CYS 19 GLU 20 ASP 21 PHE 22 LEU 23 ALA 24 VAL 25 ASP 26 GLU 27 SER 28 PHE 29 GLN 30 PRO 31 THR 32 ALA 33 VAL 34 GLY 35 PHE 36 ALA 37 GLU 38 ALA 39 LEU 40 ASN 41 ASN 42 LYS 43 ASP 44 LYS 45 PRO 46 GLU 47 ASP 48 ALA 49 VAL 50 LEU 51 ASP 52 VAL 53 GLN 54 GLY 55 ILE 56 ALA 57 THR 58 VAL 59 THR 60 PRO 61 ALA 62 ILE 63 VAL 64 GLN 65 ALA 66 CYS 67 THR 68 GLN 69 ASP 70 LYS 71 GLN 72 ALA 73 ASN 74 PHE 75 LYS 76 ASP 77 LYS 78 VAL 79 LYS 80 GLY 81 GLU 82 TRP 83 ASP 84 LYS 85 ILE 86 LYS 87 LYS 88 ASP 89 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 1BG8 "Hdea From Escherichia Coli" 100.00 89 100.00 100.00 9.04e-55 PDB 1DJ8 "Crystal Structure Of E. Coli Periplasmic Protein Hdea" 100.00 89 100.00 100.00 9.04e-55 DBJ BAA01883 "10K-L protein [Escherichia coli]" 100.00 110 100.00 100.00 4.24e-55 DBJ BAB37813 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 110 100.00 100.00 4.24e-55 DBJ BAE77784 "stress response protein acid-resistance protein [Escherichia coli str. K12 substr. W3110]" 100.00 110 100.00 100.00 4.24e-55 DBJ BAG79302 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 110 100.00 100.00 4.24e-55 DBJ BAI27765 "stress response protein acid-resistance protein HdeD [Escherichia coli O26:H11 str. 11368]" 100.00 110 100.00 100.00 4.24e-55 EMBL CAP77965 "Protein hdeA [Escherichia coli LF82]" 100.00 110 97.75 100.00 8.56e-54 EMBL CAQ33828 "acid-resistance protein, possible chaperone, subunit of HdeA dimer, inactive form of acid-resistance protein [Escherichia coli " 100.00 110 100.00 100.00 4.24e-55 EMBL CAR00456 "stress response protein acid-resistance protein [Escherichia coli IAI1]" 100.00 110 100.00 100.00 4.24e-55 EMBL CAR05133 "stress response protein acid-resistance protein [Escherichia coli S88]" 100.00 110 97.75 100.00 8.56e-54 EMBL CAR10321 "stress response protein acid-resistance protein [Escherichia coli ED1a]" 100.00 110 97.75 100.00 8.56e-54 GB AAB18486 "alternate name 10K-L of D11109 [Escherichia coli str. K-12 substr. MG1655]" 100.00 110 100.00 100.00 4.24e-55 GB AAC76535 "stress response protein acid-resistance protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 110 100.00 100.00 4.24e-55 GB AAG58651 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 110 100.00 100.00 4.24e-55 GB AAN44999 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 110 100.00 100.00 4.24e-55 GB AAN82757 "Protein hdeA precursor [Escherichia coli CFT073]" 100.00 110 97.75 100.00 8.56e-54 PRF 1912293A "10K-L protein" 100.00 110 100.00 100.00 4.24e-55 REF NP_312417 "acid-resistance protein [Escherichia coli O157:H7 str. Sakai]" 100.00 110 100.00 100.00 4.24e-55 REF NP_417967 "stress response protein acid-resistance protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 110 100.00 100.00 4.24e-55 REF NP_709292 "acid-resistance protein [Shigella flexneri 2a str. 301]" 100.00 110 100.00 100.00 4.24e-55 REF WP_000756547 "acid stress chaperone HdeA [Escherichia coli]" 100.00 110 98.88 100.00 2.15e-54 REF WP_000756548 "MULTISPECIES: acid-resistance protein HdeA [Enterobacteriaceae]" 100.00 110 97.75 100.00 8.56e-54 SP P0AES9 "RecName: Full=Acid stress chaperone HdeA; AltName: Full=10K-S protein; Flags: Precursor" 100.00 110 100.00 100.00 4.24e-55 SP P0AET0 "RecName: Full=Acid stress chaperone HdeA; Flags: Precursor" 100.00 110 100.00 100.00 4.24e-55 SP P0AET1 "RecName: Full=Acid stress chaperone HdeA; Flags: Precursor" 100.00 110 100.00 100.00 4.24e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HdeA 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HdeA 'recombinant technology' . Escherichia coli BL21(DE3) pET21a 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 $HdeA 1.4 mM '[U-99% 13C; U-99% 15N]' bis-tris 5 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 7.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.2.29 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . http://www.onemoonscientific.com/nmrviewj stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_CCC-TOCSY_(aromatic)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY (aromatic)' _Sample_label $sample_1 save_ save_2D_HbCbCgCdHd_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $sample_1 save_ save_2D_HbCbCgCdCeHe_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.05 . M pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCO' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D CCC-TOCSY (aromatic)' '2D HbCbCgCdHd' '2D HbCbCgCdCeHe' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HdeA homodimer, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HB H 1.5037 0.03 1 2 1 1 ALA C C 173.5473 0.3 1 3 1 1 ALA CA C 51.7949 0.3 1 4 1 1 ALA CB C 19.3296 0.3 1 5 2 2 ASP H H 8.6570 0.03 1 6 2 2 ASP HA H 4.6145 0.03 1 7 2 2 ASP HB2 H 2.7204 0.03 2 8 2 2 ASP HB3 H 2.5501 0.03 2 9 2 2 ASP C C 175.8470 0.3 1 10 2 2 ASP CA C 54.3818 0.3 1 11 2 2 ASP CB C 41.4009 0.3 1 12 2 2 ASP N N 120.9254 0.2 1 13 3 3 ALA H H 8.4704 0.03 1 14 3 3 ALA HA H 4.2608 0.03 1 15 3 3 ALA HB H 1.3723 0.03 1 16 3 3 ALA C C 177.7396 0.3 1 17 3 3 ALA CA C 52.7309 0.3 1 18 3 3 ALA CB C 19.1490 0.3 1 19 3 3 ALA N N 124.9513 0.2 1 20 4 4 GLN H H 8.3873 0.03 1 21 4 4 GLN HA H 4.2546 0.03 1 22 4 4 GLN HB3 H 2.3437 0.03 2 23 4 4 GLN HG2 H 2.0208 0.03 2 24 4 4 GLN HE21 H 6.8412 0.03 2 25 4 4 GLN HE22 H 7.5679 0.03 2 26 4 4 GLN C C 176.0130 0.3 1 27 4 4 GLN CA C 55.9877 0.3 1 28 4 4 GLN CB C 29.4025 0.3 1 29 4 4 GLN CG C 33.9161 0.3 1 30 4 4 GLN CD C 180.5178 0.3 1 31 4 4 GLN N N 119.4570 0.2 1 32 4 4 GLN NE2 N 112.6736 0.2 1 33 5 5 LYS H H 8.2766 0.03 1 34 5 5 LYS HA H 4.2701 0.03 1 35 5 5 LYS HB3 H 1.8055 0.03 2 36 5 5 LYS HG2 H 1.4095 0.03 2 37 5 5 LYS HD2 H 1.6813 0.03 2 38 5 5 LYS HE2 H 2.9774 0.03 2 39 5 5 LYS C C 176.2546 0.3 1 40 5 5 LYS CA C 56.1916 0.3 1 41 5 5 LYS CB C 33.1062 0.3 1 42 5 5 LYS CG C 24.5081 0.3 1 43 5 5 LYS CD C 28.9850 0.3 1 44 5 5 LYS CE C 42.2091 0.3 1 45 5 5 LYS N N 122.8539 0.2 1 46 6 6 ALA H H 8.3228 0.03 1 47 6 6 ALA HA H 4.2460 0.03 1 48 6 6 ALA HB H 1.3486 0.03 1 49 6 6 ALA C C 177.4873 0.3 1 50 6 6 ALA CA C 52.4657 0.3 1 51 6 6 ALA CB C 19.3021 0.3 1 52 6 6 ALA N N 125.7029 0.2 1 53 7 7 ALA H H 8.2610 0.03 1 54 7 7 ALA HA H 4.2084 0.03 1 55 7 7 ALA HB H 1.3254 0.03 1 56 7 7 ALA C C 177.4178 0.3 1 57 7 7 ALA CA C 52.4340 0.3 1 58 7 7 ALA CB C 19.2576 0.3 1 59 7 7 ALA N N 123.1871 0.2 1 60 8 8 ASP H H 8.2230 0.03 1 61 8 8 ASP HA H 4.5477 0.03 1 62 8 8 ASP HB3 H 2.6270 0.03 2 63 8 8 ASP C C 175.8388 0.3 1 64 8 8 ASP CA C 54.1728 0.3 1 65 8 8 ASP CB C 41.2657 0.3 1 66 8 8 ASP N N 119.7815 0.2 1 67 9 9 ASN H H 8.2985 0.03 1 68 9 9 ASN HA H 4.6310 0.03 1 69 9 9 ASN HB2 H 2.8346 0.03 2 70 9 9 ASN HB3 H 2.7825 0.03 2 71 9 9 ASN HD21 H 6.3475 0.03 2 72 9 9 ASN HD22 H 7.2885 0.03 2 73 9 9 ASN C C 175.3615 0.3 1 74 9 9 ASN CA C 53.3774 0.3 1 75 9 9 ASN CB C 38.5193 0.3 1 76 9 9 ASN CG C 176.8274 0.3 1 77 9 9 ASN N N 119.5327 0.2 1 78 9 9 ASN ND2 N 110.7380 0.2 1 79 10 10 LYS H H 8.4405 0.03 1 80 10 10 LYS HA H 4.3797 0.03 1 81 10 10 LYS HB3 H 1.9185 0.03 2 82 10 10 LYS HG2 H 1.6985 0.03 2 83 10 10 LYS HD2 H 1.5054 0.03 2 84 10 10 LYS HE2 H 2.9990 0.03 2 85 10 10 LYS C C 175.6432 0.3 1 86 10 10 LYS CA C 55.7761 0.3 1 87 10 10 LYS CB C 32.5364 0.3 1 88 10 10 LYS CG C 24.8249 0.3 1 89 10 10 LYS CD C 28.8627 0.3 1 90 10 10 LYS CE C 42.2999 0.3 1 91 10 10 LYS N N 122.0470 0.2 1 92 11 11 LYS H H 8.2320 0.03 1 93 11 11 LYS HA H 4.6601 0.03 1 94 11 11 LYS HB3 H 1.8730 0.03 2 95 11 11 LYS HE2 H 2.9384 0.03 2 96 11 11 LYS CA C 54.5130 0.3 1 97 11 11 LYS CB C 33.8084 0.3 1 98 11 11 LYS N N 123.0251 0.2 1 99 12 12 PRO HA H 4.2873 0.03 1 100 12 12 PRO HB3 H 2.2089 0.03 2 101 12 12 PRO HG2 H 1.9244 0.03 2 102 12 12 PRO HD2 H 4.0586 0.03 2 103 12 12 PRO HD3 H 3.6773 0.03 2 104 12 12 PRO C C 177.9578 0.3 1 105 12 12 PRO CA C 63.7318 0.3 1 106 12 12 PRO CB C 32.9579 0.3 1 107 12 12 PRO CG C 28.0479 0.3 1 108 12 12 PRO CD C 51.3496 0.3 1 109 13 13 VAL H H 7.5368 0.03 1 110 13 13 VAL HA H 2.0864 0.03 1 111 13 13 VAL HB H 1.5306 0.03 1 112 13 13 VAL HG1 H 0.5770 0.03 2 113 13 13 VAL HG2 H 0.1705 0.03 2 114 13 13 VAL C C 178.1517 0.3 1 115 13 13 VAL CA C 65.2985 0.3 1 116 13 13 VAL CB C 31.1648 0.3 1 117 13 13 VAL CG1 C 20.3596 0.3 2 118 13 13 VAL CG2 C 23.7380 0.3 2 119 13 13 VAL N N 125.5822 0.2 1 120 14 14 ASN H H 10.1644 0.03 1 121 14 14 ASN HA H 4.5120 0.03 1 122 14 14 ASN HB2 H 2.8537 0.03 2 123 14 14 ASN HB3 H 2.8148 0.03 2 124 14 14 ASN HD21 H 7.1512 0.03 2 125 14 14 ASN HD22 H 7.3133 0.03 2 126 14 14 ASN C C 176.3708 0.3 1 127 14 14 ASN CA C 55.3000 0.3 1 128 14 14 ASN CB C 37.7357 0.3 1 129 14 14 ASN CG C 175.5500 0.3 1 130 14 14 ASN N N 121.7144 0.2 1 131 14 14 ASN ND2 N 108.1201 0.2 1 132 15 15 SER H H 8.3838 0.03 1 133 15 15 SER HA H 4.7898 0.03 1 134 15 15 SER HB2 H 4.1588 0.03 2 135 15 15 SER HB3 H 4.1206 0.03 2 136 15 15 SER C C 174.6575 0.3 1 137 15 15 SER CA C 58.4316 0.3 1 138 15 15 SER CB C 64.8447 0.3 1 139 15 15 SER N N 113.7837 0.2 1 140 16 16 TRP H H 8.2139 0.03 1 141 16 16 TRP HA H 5.1051 0.03 1 142 16 16 TRP HB2 H 3.7517 0.03 2 143 16 16 TRP HB3 H 3.5310 0.03 2 144 16 16 TRP HD1 H 6.7740 0.03 1 145 16 16 TRP HE1 H 9.4493 0.03 1 146 16 16 TRP HE3 H 6.6907 0.03 1 147 16 16 TRP HZ2 H 7.6491 0.03 1 148 16 16 TRP HZ3 H 6.5756 0.03 1 149 16 16 TRP HH2 H 6.9315 0.03 1 150 16 16 TRP C C 179.3377 0.3 1 151 16 16 TRP CA C 57.0292 0.3 1 152 16 16 TRP CB C 30.3454 0.3 1 153 16 16 TRP CD1 C 124.7473 0.3 1 154 16 16 TRP CE3 C 119.3391 0.3 1 155 16 16 TRP CZ2 C 115.0443 0.3 1 156 16 16 TRP CZ3 C 120.2529 0.3 1 157 16 16 TRP CH2 C 124.3109 0.3 1 158 16 16 TRP N N 123.4622 0.2 1 159 16 16 TRP NE1 N 125.9397 0.2 1 160 17 17 THR H H 10.0308 0.03 1 161 17 17 THR HA H 5.2985 0.03 1 162 17 17 THR HB H 4.8671 0.03 1 163 17 17 THR HG2 H 1.3995 0.03 1 164 17 17 THR C C 177.8669 0.3 1 165 17 17 THR CA C 60.3591 0.3 1 166 17 17 THR CB C 72.5702 0.3 1 167 17 17 THR CG2 C 22.1196 0.3 1 168 17 17 THR N N 114.7217 0.2 1 169 18 18 CYS H H 9.4025 0.03 1 170 18 18 CYS HA H 4.5956 0.03 1 171 18 18 CYS HB2 H 3.3530 0.03 2 172 18 18 CYS HB3 H 3.0906 0.03 2 173 18 18 CYS C C 176.1244 0.3 1 174 18 18 CYS CA C 59.6614 0.3 1 175 18 18 CYS CB C 33.4457 0.3 1 176 18 18 CYS N N 121.7052 0.2 1 177 19 19 GLU H H 8.6092 0.03 1 178 19 19 GLU HA H 3.8126 0.03 1 179 19 19 GLU HB3 H 1.9770 0.03 2 180 19 19 GLU HG2 H 2.1760 0.03 2 181 19 19 GLU C C 178.0836 0.3 1 182 19 19 GLU CA C 60.2714 0.3 1 183 19 19 GLU CB C 30.0468 0.3 1 184 19 19 GLU CG C 36.5224 0.3 1 185 19 19 GLU N N 121.3797 0.2 1 186 20 20 ASP H H 7.4422 0.03 1 187 20 20 ASP HA H 3.9149 0.03 1 188 20 20 ASP HB2 H 1.2192 0.03 2 189 20 20 ASP HB3 H 2.7063 0.03 2 190 20 20 ASP C C 178.1742 0.3 1 191 20 20 ASP CA C 57.6969 0.3 1 192 20 20 ASP CB C 40.1820 0.3 1 193 20 20 ASP N N 118.9529 0.2 1 194 21 21 PHE H H 7.2933 0.03 1 195 21 21 PHE HA H 4.0378 0.03 1 196 21 21 PHE HB2 H 3.0663 0.03 2 197 21 21 PHE HB3 H 2.2916 0.03 2 198 21 21 PHE HD1 H 6.8896 0.03 3 199 21 21 PHE C C 176.6078 0.3 1 200 21 21 PHE CA C 59.3727 0.3 1 201 21 21 PHE CB C 39.1307 0.3 1 202 21 21 PHE CD1 C 132.7594 0.3 3 203 21 21 PHE N N 118.8998 0.2 1 204 22 22 LEU H H 8.1153 0.03 1 205 22 22 LEU HA H 3.5096 0.03 1 206 22 22 LEU HB2 H 1.7290 0.03 2 207 22 22 LEU HB3 H 1.4170 0.03 2 208 22 22 LEU HG H 1.9202 0.03 1 209 22 22 LEU HD1 H 0.8776 0.03 2 210 22 22 LEU HD2 H 0.7812 0.03 2 211 22 22 LEU C C 176.6495 0.3 1 212 22 22 LEU CA C 56.0581 0.3 1 213 22 22 LEU CB C 41.0641 0.3 1 214 22 22 LEU CG C 26.6317 0.3 1 215 22 22 LEU CD1 C 22.0709 0.3 2 216 22 22 LEU CD2 C 25.6616 0.3 2 217 22 22 LEU N N 117.2879 0.2 1 218 23 23 ALA H H 6.9173 0.03 1 219 23 23 ALA HA H 4.1311 0.03 1 220 23 23 ALA HB H 1.2972 0.03 1 221 23 23 ALA C C 178.1522 0.3 1 222 23 23 ALA CA C 52.1093 0.3 1 223 23 23 ALA CB C 18.7603 0.3 1 224 23 23 ALA N N 118.5361 0.2 1 225 24 24 VAL H H 7.2358 0.03 1 226 24 24 VAL HA H 3.6326 0.03 1 227 24 24 VAL HB H 2.0737 0.03 1 228 24 24 VAL HG1 H 1.0190 0.03 2 229 24 24 VAL HG2 H 1.0544 0.03 2 230 24 24 VAL C C 175.4094 0.3 1 231 24 24 VAL CA C 62.7093 0.3 1 232 24 24 VAL CB C 31.8575 0.3 1 233 24 24 VAL CG1 C 23.4846 0.3 2 234 24 24 VAL CG2 C 21.5424 0.3 2 235 24 24 VAL N N 121.9283 0.2 1 236 25 25 ASP H H 8.5449 0.03 1 237 25 25 ASP HA H 4.2595 0.03 1 238 25 25 ASP HB2 H 2.7111 0.03 2 239 25 25 ASP HB3 H 2.6871 0.03 2 240 25 25 ASP C C 178.0251 0.3 1 241 25 25 ASP CA C 55.6070 0.3 1 242 25 25 ASP CB C 42.7643 0.3 1 243 25 25 ASP N N 126.2359 0.2 1 244 26 26 GLU H H 8.8786 0.03 1 245 26 26 GLU HA H 3.7460 0.03 1 246 26 26 GLU HB3 H 2.2986 0.03 2 247 26 26 GLU HG2 H 2.0368 0.03 2 248 26 26 GLU C C 179.1779 0.3 1 249 26 26 GLU CA C 60.4979 0.3 1 250 26 26 GLU CB C 29.5899 0.3 1 251 26 26 GLU CG C 36.1462 0.3 1 252 26 26 GLU N N 125.7629 0.2 1 253 27 27 SER H H 8.6813 0.03 1 254 27 27 SER HA H 4.1263 0.03 1 255 27 27 SER HB3 H 3.6848 0.03 2 256 27 27 SER C C 175.6534 0.3 1 257 27 27 SER CA C 61.2253 0.3 1 258 27 27 SER CB C 62.8358 0.3 1 259 27 27 SER N N 113.4195 0.2 1 260 28 28 PHE H H 8.3344 0.03 1 261 28 28 PHE HA H 4.7931 0.03 1 262 28 28 PHE HB2 H 3.3438 0.03 2 263 28 28 PHE HB3 H 2.7826 0.03 2 264 28 28 PHE HD1 H 7.1982 0.03 3 265 28 28 PHE HD2 H 7.1982 0.03 3 266 28 28 PHE HE1 H 7.2825 0.03 3 267 28 28 PHE HE2 H 7.2825 0.03 3 268 28 28 PHE C C 176.1620 0.3 1 269 28 28 PHE CA C 58.2872 0.3 1 270 28 28 PHE CB C 41.1731 0.3 1 271 28 28 PHE CD1 C 131.4469 0.3 3 272 28 28 PHE CD2 C 131.4469 0.3 3 273 28 28 PHE CE1 C 131.1624 0.3 3 274 28 28 PHE CE2 C 131.1624 0.3 3 275 28 28 PHE N N 118.6923 0.2 1 276 29 29 GLN H H 7.7835 0.03 1 277 29 29 GLN HA H 3.8261 0.03 1 278 29 29 GLN HB2 H 2.47413 0.03 2 279 29 29 GLN HB3 H 1.8280 0.03 2 280 29 29 GLN HG2 H 2.7638 0.03 2 281 29 29 GLN HE21 H 6.2402 0.03 2 282 29 29 GLN HE22 H 6.5246 0.03 2 283 29 29 GLN CA C 62.0686 0.3 1 284 29 29 GLN CB C 25.5334 0.3 1 285 29 29 GLN CD C 177.3385 0.3 1 286 29 29 GLN N N 122.9934 0.2 1 287 29 29 GLN NE2 N 107.5337 0.2 1 288 30 30 PRO HA H 4.7207 0.03 1 289 30 30 PRO HB2 H 2.3575 0.03 2 290 30 30 PRO HB3 H 1.9700 0.03 2 291 30 30 PRO HG2 H 2.1792 0.03 2 292 30 30 PRO HD2 H 3.9129 0.03 2 293 30 30 PRO HD3 H 3.8723 0.03 2 294 30 30 PRO C C 178.2555 0.3 1 295 30 30 PRO CA C 65.9303 0.3 1 296 30 30 PRO CB C 30.9038 0.3 1 297 30 30 PRO CG C 28.4780 0.3 1 298 30 30 PRO CD C 50.6064 0.3 1 299 31 31 THR H H 6.9927 0.03 1 300 31 31 THR HA H 4.1892 0.03 1 301 31 31 THR HB H 4.5075 0.03 1 302 31 31 THR HG2 H 1.3912 0.03 1 303 31 31 THR C C 176.1783 0.3 1 304 31 31 THR CA C 67.1012 0.3 1 305 31 31 THR CB C 67.7962 0.3 1 306 31 31 THR CG2 C 23.1313 0.3 1 307 31 31 THR N N 113.1944 0.2 1 308 32 32 ALA H H 8.3590 0.03 1 309 32 32 ALA HA H 4.2162 0.03 1 310 32 32 ALA HB H 1.8803 0.03 1 311 32 32 ALA C C 178.5158 0.3 1 312 32 32 ALA CA C 55.7214 0.3 1 313 32 32 ALA CB C 18.0929 0.3 1 314 32 32 ALA N N 124.7112 0.2 1 315 33 33 VAL H H 8.1286 0.03 1 316 33 33 VAL HA H 3.6227 0.03 1 317 33 33 VAL HB H 2.4789 0.03 1 318 33 33 VAL HG1 H 1.3224 0.03 2 319 33 33 VAL HG2 H 0.9566 0.03 2 320 33 33 VAL C C 177.9266 0.3 1 321 33 33 VAL CA C 67.4936 0.3 1 322 33 33 VAL CB C 31.8646 0.3 1 323 33 33 VAL CG1 C 21.3995 0.3 2 324 33 33 VAL CG2 C 24.3502 0.3 2 325 33 33 VAL N N 118.2627 0.2 1 326 34 34 GLY H H 8.9569 0.03 1 327 34 34 GLY HA2 H 3.8244 0.03 2 328 34 34 GLY HA3 H 3.8244 0.03 2 329 34 34 GLY C C 174.5207 0.3 1 330 34 34 GLY CA C 47.4360 0.3 1 331 34 34 GLY N N 105.2631 0.2 1 332 35 35 PHE H H 8.5480 0.03 1 333 35 35 PHE HA H 3.6869 0.03 1 334 35 35 PHE HB2 H 3.2471 0.03 2 335 35 35 PHE HB3 H 3.0012 0.03 2 336 35 35 PHE HD1 H 6.8448 0.03 3 337 35 35 PHE HE1 H 7.0162 0.03 3 338 35 35 PHE HZ H 6.9355 0.03 1 339 35 35 PHE C C 176.2776 0.3 1 340 35 35 PHE CA C 61.2959 0.3 1 341 35 35 PHE CB C 40.7848 0.3 1 342 35 35 PHE CD1 C 132.5519 0.3 3 343 35 35 PHE CE1 C 131.1246 0.3 3 344 35 35 PHE CZ C 129.6381 0.3 1 345 35 35 PHE N N 122.6202 0.2 1 346 36 36 ALA H H 8.1130 0.03 1 347 36 36 ALA HA H 3.7048 0.03 1 348 36 36 ALA HB H 1.2947 0.03 1 349 36 36 ALA C C 179.2391 0.3 1 350 36 36 ALA CA C 55.3344 0.3 1 351 36 36 ALA CB C 17.9353 0.3 1 352 36 36 ALA N N 118.3871 0.2 1 353 37 37 GLU H H 8.0928 0.03 1 354 37 37 GLU CA C 58.7823 0.3 1 355 37 37 GLU CB C 28.2940 0.3 1 356 37 37 GLU N N 117.5504 0.2 1 357 38 38 ALA HA H 3.2201 0.03 1 358 38 38 ALA HB H 0.4280 0.03 1 359 38 38 ALA C C 179.9270 0.3 1 360 38 38 ALA CA C 55.0549 0.3 1 361 38 38 ALA CB C 18.0612 0.3 1 362 39 39 LEU H H 7.5588 0.03 1 363 39 39 LEU HA H 3.3974 0.03 1 364 39 39 LEU HB3 H 1.2563 0.03 2 365 39 39 LEU HG H 1.5146 0.03 1 366 39 39 LEU HD1 H 0.5108 0.03 2 367 39 39 LEU HD2 H 0.6568 0.03 2 368 39 39 LEU CA C 57.0316 0.3 1 369 39 39 LEU CB C 42.3438 0.3 1 370 39 39 LEU CG C 24.9020 0.3 1 371 39 39 LEU CD1 C 23.9109 0.3 2 372 39 39 LEU CD2 C 25.1402 0.3 2 373 39 39 LEU N N 113.8449 0.2 1 374 40 40 ASN HA H 4.5531 0.03 1 375 40 40 ASN HB3 H 2.6866 0.03 2 376 40 40 ASN HD21 H 6.8327 0.03 2 377 40 40 ASN HD22 H 7.6120 0.03 2 378 40 40 ASN C C 175.3115 0.3 1 379 40 40 ASN CA C 53.8190 0.3 1 380 40 40 ASN CB C 40.0160 0.3 1 381 40 40 ASN CG C 176.9164 0.3 1 382 40 40 ASN ND2 N 114.6377 0.2 1 383 41 41 ASN H H 7.4218 0.03 1 384 41 41 ASN HA H 4.7061 0.03 1 385 41 41 ASN CA C 53.2052 0.3 1 386 41 41 ASN CB C 39.9483 0.3 1 387 41 41 ASN N N 118.3502 0.2 1 388 45 45 PRO HA H 4.0753 0.03 1 389 45 45 PRO HB3 H 1.8870 0.03 2 390 45 45 PRO HG2 H 2.1209 0.03 2 391 45 45 PRO HD2 H 3.7098 0.03 2 392 45 45 PRO HD3 H 3.6693 0.03 2 393 45 45 PRO C C 177.7253 0.3 1 394 45 45 PRO CA C 65.8480 0.3 1 395 45 45 PRO CB C 31.8569 0.3 1 396 45 45 PRO CG C 27.7347 0.3 1 397 45 45 PRO CD C 50.2531 0.3 1 398 46 46 GLU H H 9.3824 0.03 1 399 46 46 GLU HA H 3.9791 0.03 1 400 46 46 GLU HB3 H 1.9468 0.03 2 401 46 46 GLU HG2 H 2.2647 0.03 2 402 46 46 GLU C C 175.7862 0.3 1 403 46 46 GLU CA C 58.4083 0.3 1 404 46 46 GLU CB C 28.5452 0.3 1 405 46 46 GLU CG C 36.0270 0.3 1 406 46 46 GLU N N 114.7326 0.2 1 407 47 47 ASP H H 7.3896 0.03 1 408 47 47 ASP HA H 4.8288 0.03 1 409 47 47 ASP HB2 H 2.8152 0.03 2 410 47 47 ASP HB3 H 2.4674 0.03 2 411 47 47 ASP C C 176.5783 0.3 1 412 47 47 ASP CA C 53.7398 0.3 1 413 47 47 ASP CB C 42.9949 0.3 1 414 47 47 ASP N N 116.2354 0.2 1 415 48 48 ALA H H 7.0030 0.03 1 416 48 48 ALA HA H 4.1994 0.03 1 417 48 48 ALA HB H 1.4421 0.03 1 418 48 48 ALA C C 176.7007 0.3 1 419 48 48 ALA CA C 54.0561 0.3 1 420 48 48 ALA CB C 20.5815 0.3 1 421 48 48 ALA N N 122.5753 0.2 1 422 49 49 VAL H H 8.6790 0.03 1 423 49 49 VAL HA H 4.0852 0.03 1 424 49 49 VAL HB H 1.9815 0.03 1 425 49 49 VAL HG1 H 0.8340 0.03 2 426 49 49 VAL HG2 H 1.4366 0.03 2 427 49 49 VAL C C 174.1066 0.3 1 428 49 49 VAL CA C 61.0526 0.3 1 429 49 49 VAL CB C 34.7966 0.3 1 430 49 49 VAL CG1 C 20.8367 0.3 2 431 49 49 VAL N N 123.6189 0.2 1 432 50 50 LEU H H 8.6734 0.03 1 433 50 50 LEU HA H 3.6745 0.03 1 434 50 50 LEU HB3 H 1.4446 0.03 2 435 50 50 LEU HG H 0.6606 0.03 1 436 50 50 LEU HD1 H 0.2903 0.03 2 437 50 50 LEU HD2 H -0.0532 0.03 2 438 50 50 LEU C C 174.1539 0.3 1 439 50 50 LEU CA C 53.5351 0.3 1 440 50 50 LEU CB C 41.9920 0.3 1 441 50 50 LEU CG C 26.6814 0.3 1 442 50 50 LEU CD1 C 23.0654 0.3 2 443 50 50 LEU CD2 C 23.0654 0.3 2 444 50 50 LEU N N 128.0443 0.2 1 445 51 51 ASP H H 9.0773 0.03 1 446 51 51 ASP HA H 4.8438 0.03 1 447 51 51 ASP HB2 H 3.2886 0.03 2 448 51 51 ASP HB3 H 2.4972 0.03 2 449 51 51 ASP C C 175.8122 0.3 1 450 51 51 ASP CA C 51.4796 0.3 1 451 51 51 ASP CB C 40.2374 0.3 1 452 51 51 ASP N N 129.8635 0.2 1 453 52 52 VAL H H 8.1576 0.03 1 454 52 52 VAL HA H 3.3021 0.03 1 455 52 52 VAL HB H 1.6532 0.03 1 456 52 52 VAL HG1 H 0.4273 0.03 2 457 52 52 VAL HG2 H 0.8694 0.03 2 458 52 52 VAL C C 177.1841 0.3 1 459 52 52 VAL CA C 66.7144 0.3 1 460 52 52 VAL CB C 31.1499 0.3 1 461 52 52 VAL CG1 C 21.0362 0.3 2 462 52 52 VAL N N 122.2248 0.2 1 463 53 53 GLN H H 8.2431 0.03 1 464 53 53 GLN HA H 3.9565 0.03 1 465 53 53 GLN HB3 H 2.0526 0.03 2 466 53 53 GLN HG2 H 2.3630 0.03 2 467 53 53 GLN HE21 H 6.8528 0.03 2 468 53 53 GLN HE22 H 7.5200 0.03 2 469 53 53 GLN C C 179.3917 0.3 1 470 53 53 GLN CA C 58.7121 0.3 1 471 53 53 GLN CB C 27.8294 0.3 1 472 53 53 GLN CG C 34.0597 0.3 1 473 53 53 GLN CD C 180.0957 0.3 1 474 53 53 GLN N N 119.0818 0.2 1 475 53 53 GLN NE2 N 112.5113 0.2 1 476 54 54 GLY H H 8.3564 0.03 1 477 54 54 GLY HA2 H 3.6102 0.03 2 478 54 54 GLY HA3 H 3.6102 0.03 2 479 54 54 GLY C C 175.4965 0.3 1 480 54 54 GLY CA C 47.8675 0.3 1 481 54 54 GLY N N 110.8186 0.2 1 482 55 55 ILE H H 8.4117 0.03 1 483 55 55 ILE HA H 3.7327 0.03 1 484 55 55 ILE HB H 2.0587 0.03 1 485 55 55 ILE HG12 H 1.1844 0.03 2 486 55 55 ILE HG2 H 1.0802 0.03 1 487 55 55 ILE HD1 H 0.8567 0.03 1 488 55 55 ILE C C 179.2979 0.3 1 489 55 55 ILE CA C 65.4744 0.3 1 490 55 55 ILE CB C 37.8675 0.3 1 491 55 55 ILE CG1 C 29.8064 0.3 1 492 55 55 ILE CG2 C 18.5573 0.3 1 493 55 55 ILE CD1 C 13.6680 0.3 1 494 55 55 ILE N N 122.4633 0.2 1 495 56 56 ALA H H 8.5941 0.03 1 496 56 56 ALA HA H 4.2644 0.03 1 497 56 56 ALA HB H 1.5457 0.03 1 498 56 56 ALA C C 179.9425 0.3 1 499 56 56 ALA CA C 55.2261 0.3 1 500 56 56 ALA CB C 18.4792 0.3 1 501 56 56 ALA N N 124.1962 0.2 1 502 57 57 THR H H 8.0432 0.03 1 503 57 57 THR HA H 4.0500 0.03 1 504 57 57 THR HB H 4.2309 0.03 1 505 57 57 THR HG2 H 1.2117 0.03 1 506 57 57 THR C C 176.2493 0.3 1 507 57 57 THR CA C 65.9829 0.3 1 508 57 57 THR CB C 69.2279 0.3 1 509 57 57 THR CG2 C 21.5615 0.3 1 510 57 57 THR N N 113.4477 0.2 1 511 58 58 VAL H H 8.6274 0.03 1 512 58 58 VAL HA H 4.0937 0.03 1 513 58 58 VAL HB H 1.9307 0.03 1 514 58 58 VAL HG1 H 0.8321 0.03 2 515 58 58 VAL C C 177.4669 0.3 1 516 58 58 VAL CA C 63.9155 0.3 1 517 58 58 VAL CB C 32.2733 0.3 1 518 58 58 VAL CG1 C 21.7275 0.3 2 519 58 58 VAL N N 118.3355 0.2 1 520 59 59 THR H H 8.0457 0.03 1 521 59 59 THR HA H 4.0920 0.03 1 522 59 59 THR CA C 71.7902 0.3 1 523 59 59 THR CB C 66.1384 0.3 1 524 59 59 THR N N 118.6749 0.2 1 525 60 60 PRO HA H 4.4085 0.03 1 526 60 60 PRO HB2 H 2.3931 0.03 2 527 60 60 PRO HB3 H 1.9378 0.03 2 528 60 60 PRO HG2 H 2.1318 0.03 2 529 60 60 PRO HD2 H 3.9119 0.03 2 530 60 60 PRO HD3 H 3.5907 0.03 2 531 60 60 PRO C C 179.3810 0.3 1 532 60 60 PRO CA C 65.9699 0.3 1 533 60 60 PRO CB C 30.8580 0.3 1 534 60 60 PRO CG C 28.1473 0.3 1 535 60 60 PRO CD C 50.6320 0.3 1 536 61 61 ALA H H 6.8312 0.03 1 537 61 61 ALA HA H 4.2819 0.03 1 538 61 61 ALA HB H 1.6277 0.03 1 539 61 61 ALA C C 180.9663 0.3 1 540 61 61 ALA CA C 54.9255 0.3 1 541 61 61 ALA CB C 18.1115 0.3 1 542 61 61 ALA N N 120.4976 0.2 1 543 62 62 ILE H H 8.5373 0.03 1 544 62 62 ILE HA H 3.7286 0.03 1 545 62 62 ILE HB H 2.0255 0.03 1 546 62 62 ILE HG12 H 0.7805 0.03 2 547 62 62 ILE HG13 H 1.7575 0.03 2 548 62 62 ILE HG2 H 0.8065 0.03 1 549 62 62 ILE HD1 H 0.8994 0.03 1 550 62 62 ILE C C 178.0574 0.3 1 551 62 62 ILE CA C 64.9010 0.3 1 552 62 62 ILE CB C 37.9067 0.3 1 553 62 62 ILE CG1 C 30.3734 0.3 1 554 62 62 ILE CG2 C 18.7864 0.3 1 555 62 62 ILE CD1 C 17.9304 0.3 1 556 62 62 ILE N N 122.1764 0.2 1 557 63 63 VAL H H 8.8084 0.03 1 558 63 63 VAL HA H 3.7024 0.03 1 559 63 63 VAL HB H 2.3339 0.03 1 560 63 63 VAL HG1 H 0.9214 0.03 2 561 63 63 VAL HG2 H 1.1438 0.03 2 562 63 63 VAL C C 179.2871 0.3 1 563 63 63 VAL CA C 68.2853 0.3 1 564 63 63 VAL CB C 31.7813 0.3 1 565 63 63 VAL CG1 C 20.7226 0.3 2 566 63 63 VAL CG2 C 22.9695 0.3 2 567 63 63 VAL N N 122.5053 0.2 1 568 64 64 GLN H H 8.0419 0.03 1 569 64 64 GLN HA H 4.0979 0.03 1 570 64 64 GLN HB3 H 2.1888 0.03 2 571 64 64 GLN HG2 H 2.4583 0.03 2 572 64 64 GLN HE21 H 6.8514 0.03 2 573 64 64 GLN HE22 H 7.5038 0.03 2 574 64 64 GLN C C 178.6068 0.3 1 575 64 64 GLN CA C 59.4823 0.3 1 576 64 64 GLN CB C 28.2637 0.3 1 577 64 64 GLN CG C 33.6757 0.3 1 578 64 64 GLN CD C 179.8321 0.3 1 579 64 64 GLN N N 119.7698 0.2 1 580 64 64 GLN NE2 N 111.8584 0.2 1 581 65 65 ALA H H 8.4992 0.03 1 582 65 65 ALA HA H 4.1749 0.03 1 583 65 65 ALA HB H 1.5370 0.03 1 584 65 65 ALA C C 181.8314 0.3 1 585 65 65 ALA CA C 55.1930 0.3 1 586 65 65 ALA CB C 18.6700 0.3 1 587 65 65 ALA N N 122.4103 0.2 1 588 66 66 CYS H H 9.1902 0.03 1 589 66 66 CYS HA H 4.9970 0.03 1 590 66 66 CYS HB2 H 3.5536 0.03 2 591 66 66 CYS HB3 H 3.1085 0.03 2 592 66 66 CYS C C 176.5886 0.3 1 593 66 66 CYS CA C 52.3578 0.3 1 594 66 66 CYS CB C 31.1684 0.3 1 595 66 66 CYS N N 114.6484 0.2 1 596 67 67 THR H H 8.2740 0.03 1 597 67 67 THR HA H 3.8008 0.03 1 598 67 67 THR HB H 4.4146 0.03 1 599 67 67 THR HG2 H 1.2958 0.03 1 600 67 67 THR C C 175.1970 0.3 1 601 67 67 THR CA C 66.8860 0.3 1 602 67 67 THR CB C 69.1014 0.3 1 603 67 67 THR CG2 C 21.2164 0.3 1 604 67 67 THR N N 116.3138 0.2 1 605 68 68 GLN H H 7.1917 0.03 1 606 68 68 GLN HA H 4.2806 0.03 1 607 68 68 GLN HB3 H 2.0341 0.03 2 608 68 68 GLN HG2 H 2.2819 0.03 2 609 68 68 GLN HG3 H 2.4966 0.03 2 610 68 68 GLN HE21 H 6.8682 0.03 2 611 68 68 GLN HE22 H 7.4261 0.03 2 612 68 68 GLN C C 175.4087 0.3 1 613 68 68 GLN CA C 56.3470 0.3 1 614 68 68 GLN CB C 29.3396 0.3 1 615 68 68 GLN CG C 33.8594 0.3 1 616 68 68 GLN CD C 180.2627 0.3 1 617 68 68 GLN N N 116.9520 0.2 1 618 68 68 GLN NE2 N 111.9131 0.2 1 619 69 69 ASP H H 7.2836 0.03 1 620 69 69 ASP HA H 4.9006 0.03 1 621 69 69 ASP HB2 H 2.8507 0.03 2 622 69 69 ASP HB3 H 2.4516 0.03 2 623 69 69 ASP C C 175.0774 0.3 1 624 69 69 ASP CA C 52.5158 0.3 1 625 69 69 ASP CB C 40.7416 0.3 1 626 69 69 ASP N N 120.5856 0.2 1 627 70 70 LYS H H 8.3646 0.03 1 628 70 70 LYS HA H 4.0501 0.03 1 629 70 70 LYS HB3 H 1.7676 0.03 2 630 70 70 LYS HG2 H 1.4050 0.03 2 631 70 70 LYS HD2 H 1.6400 0.03 2 632 70 70 LYS HE2 H 3.0199 0.03 2 633 70 70 LYS C C 177.4753 0.3 1 634 70 70 LYS CA C 60.3369 0.3 1 635 70 70 LYS CB C 33.4804 0.3 1 636 70 70 LYS CG C 26.6851 0.3 1 637 70 70 LYS CD C 29.5345 0.3 1 638 70 70 LYS CE C 42.3642 0.3 1 639 70 70 LYS N N 120.8481 0.2 1 640 71 71 GLN H H 8.2655 0.03 1 641 71 71 GLN HA H 4.5104 0.03 1 642 71 71 GLN HB3 H 2.0412 0.03 2 643 71 71 GLN HG2 H 2.4226 0.03 2 644 71 71 GLN HE21 H 6.8681 0.03 2 645 71 71 GLN HE22 H 7.6014 0.03 2 646 71 71 GLN C C 176.1237 0.3 1 647 71 71 GLN CA C 55.3888 0.3 1 648 71 71 GLN CB C 28.3611 0.3 1 649 71 71 GLN CG C 34.4131 0.3 1 650 71 71 GLN CD C 180.5863 0.3 1 651 71 71 GLN N N 112.8424 0.2 1 652 71 71 GLN NE2 N 113.2261 0.2 1 653 72 72 ALA H H 7.3317 0.03 1 654 72 72 ALA HA H 4.1949 0.03 1 655 72 72 ALA HB H 1.5607 0.03 1 656 72 72 ALA C C 176.4967 0.3 1 657 72 72 ALA CA C 51.8836 0.3 1 658 72 72 ALA CB C 20.1411 0.3 1 659 72 72 ALA N N 121.7242 0.2 1 660 73 73 ASN H H 8.7860 0.03 1 661 73 73 ASN HA H 4.7152 0.03 1 662 73 73 ASN HB2 H 2.9228 0.03 2 663 73 73 ASN HB3 H 2.7094 0.03 2 664 73 73 ASN HD21 H 6.7415 0.03 2 665 73 73 ASN HD22 H 7.9206 0.03 2 666 73 73 ASN C C 175.5914 0.3 1 667 73 73 ASN CA C 55.1042 0.3 1 668 73 73 ASN CB C 39.6296 0.3 1 669 73 73 ASN CG C 175.1350 0.3 1 670 73 73 ASN N N 118.9456 0.2 1 671 73 73 ASN ND2 N 112.0128 0.2 1 672 74 74 PHE H H 8.4994 0.03 1 673 74 74 PHE HA H 4.2732 0.03 1 674 74 74 PHE HB3 H 3.1063 0.03 2 675 74 74 PHE HD1 H 6.8646 0.03 3 676 74 74 PHE HE1 H 7.0277 0.03 3 677 74 74 PHE HZ H 6.4553 0.03 1 678 74 74 PHE C C 176.0849 0.3 1 679 74 74 PHE CA C 60.3325 0.3 1 680 74 74 PHE CB C 39.1036 0.3 1 681 74 74 PHE CD1 C 131.5152 0.3 3 682 74 74 PHE CE1 C 128.3411 0.3 3 683 74 74 PHE CZ C 129.2216 0.3 1 684 74 74 PHE N N 128.4020 0.2 1 685 75 75 LYS H H 9.6686 0.03 1 686 75 75 LYS HA H 3.2682 0.03 1 687 75 75 LYS HB3 H 1.8508 0.03 2 688 75 75 LYS HG2 H 1.7552 0.03 2 689 75 75 LYS HD2 H 1.5256 0.03 2 690 75 75 LYS HD3 H 1.3342 0.03 2 691 75 75 LYS HE2 H 2.9026 0.03 2 692 75 75 LYS C C 178.8360 0.3 1 693 75 75 LYS CA C 59.4065 0.3 1 694 75 75 LYS CB C 30.1223 0.3 1 695 75 75 LYS CG C 23.6092 0.3 1 696 75 75 LYS CD C 28.7071 0.3 1 697 75 75 LYS CE C 42.2445 0.3 1 698 75 75 LYS N N 121.3949 0.2 1 699 76 76 ASP H H 8.3454 0.03 1 700 76 76 ASP HA H 4.4495 0.03 1 701 76 76 ASP HB2 H 2.8466 0.03 2 702 76 76 ASP HB3 H 2.6777 0.03 2 703 76 76 ASP C C 179.7372 0.3 1 704 76 76 ASP CA C 57.2607 0.3 1 705 76 76 ASP CB C 40.0362 0.3 1 706 76 76 ASP N N 121.4813 0.2 1 707 77 77 LYS H H 7.6840 0.03 1 708 77 77 LYS HA H 4.1771 0.03 1 709 77 77 LYS HB3 H 2.0914 0.03 2 710 77 77 LYS HD2 H 1.6235 0.03 2 711 77 77 LYS HE2 H 2.8495 0.03 2 712 77 77 LYS C C 179.1158 0.3 1 713 77 77 LYS CA C 57.4186 0.3 1 714 77 77 LYS CB C 31.2585 0.3 1 715 77 77 LYS CG C 24.3138 0.3 1 716 77 77 LYS CD C 28.0171 0.3 1 717 77 77 LYS N N 122.2378 0.2 1 718 78 78 VAL H H 8.1401 0.03 1 719 78 78 VAL HA H 3.2885 0.03 1 720 78 78 VAL HB H 1.7681 0.03 1 721 78 78 VAL HG1 H 0.1104 0.03 2 722 78 78 VAL HG2 H 0.7342 0.03 2 723 78 78 VAL C C 177.0056 0.3 1 724 78 78 VAL CA C 66.2683 0.3 1 725 78 78 VAL CB C 31.4655 0.3 1 726 78 78 VAL CG1 C 20.7690 0.3 2 727 78 78 VAL CG2 C 23.2911 0.3 2 728 78 78 VAL N N 119.6591 0.2 1 729 79 79 LYS H H 7.5694 0.03 1 730 79 79 LYS HA H 3.9914 0.03 1 731 79 79 LYS HB3 H 1.8758 0.03 2 732 79 79 LYS HG2 H 1.4264 0.03 2 733 79 79 LYS HD2 H 1.6540 0.03 2 734 79 79 LYS HE2 H 2.9630 0.03 2 735 79 79 LYS C C 178.7606 0.3 1 736 79 79 LYS CA C 59.5266 0.3 1 737 79 79 LYS CB C 32.3700 0.3 1 738 79 79 LYS CG C 24.6681 0.3 1 739 79 79 LYS CD C 28.8951 0.3 1 740 79 79 LYS CE C 42.2971 0.3 1 741 79 79 LYS N N 118.2574 0.2 1 742 80 80 GLY H H 7.8688 0.03 1 743 80 80 GLY HA2 H 3.9640 0.03 2 744 80 80 GLY HA3 H 3.9016 0.03 2 745 80 80 GLY C C 176.9582 0.3 1 746 80 80 GLY CA C 47.0392 0.3 1 747 80 80 GLY N N 103.3759 0.2 1 748 81 81 GLU H H 7.9372 0.03 1 749 81 81 GLU HA H 4.1843 0.03 1 750 81 81 GLU HB3 H 2.3817 0.03 2 751 81 81 GLU HG2 H 1.9667 0.03 2 752 81 81 GLU C C 179.4472 0.3 1 753 81 81 GLU CA C 57.8914 0.3 1 754 81 81 GLU CB C 28.7442 0.3 1 755 81 81 GLU CG C 36.3065 0.3 1 756 81 81 GLU N N 118.6243 0.2 1 757 82 82 TRP H H 8.7585 0.03 1 758 82 82 TRP HA H 4.1858 0.03 1 759 82 82 TRP HB3 H 3.3118 0.03 2 760 82 82 TRP HD1 H 7.2284 0.03 1 761 82 82 TRP HE1 H 9.8469 0.03 1 762 82 82 TRP HE3 H 7.2952 0.03 1 763 82 82 TRP HZ2 H 7.4010 0.03 1 764 82 82 TRP HZ3 H 6.7650 0.03 1 765 82 82 TRP HH2 H 7.1701 0.03 1 766 82 82 TRP C C 178.7562 0.3 1 767 82 82 TRP CA C 60.5802 0.3 1 768 82 82 TRP CB C 28.9028 0.3 1 769 82 82 TRP CD1 C 127.5977 0.3 1 770 82 82 TRP CE3 C 119.6702 0.3 1 771 82 82 TRP CZ2 C 114.3238 0.3 1 772 82 82 TRP CZ3 C 120.7918 0.3 1 773 82 82 TRP CH2 C 123.5478 0.3 1 774 82 82 TRP N N 123.0544 0.2 1 775 82 82 TRP NE1 N 128.3248 0.2 1 776 83 83 ASP H H 8.3307 0.03 1 777 83 83 ASP HA H 4.4073 0.03 1 778 83 83 ASP HB2 H 2.8010 0.03 2 779 83 83 ASP HB3 H 2.6269 0.03 2 780 83 83 ASP C C 178.2782 0.3 1 781 83 83 ASP CA C 56.9528 0.3 1 782 83 83 ASP CB C 40.3294 0.3 1 783 83 83 ASP N N 117.0940 0.2 1 784 84 84 LYS H H 7.1621 0.03 1 785 84 84 LYS HA H 4.0583 0.03 1 786 84 84 LYS HB3 H 1.9165 0.03 2 787 84 84 LYS HG2 H 1.3872 0.03 2 788 84 84 LYS HD2 H 1.7014 0.03 2 789 84 84 LYS HE2 H 2.8941 0.03 2 790 84 84 LYS C C 178.2250 0.3 1 791 84 84 LYS CA C 58.7067 0.3 1 792 84 84 LYS CB C 33.1259 0.3 1 793 84 84 LYS CG C 25.3308 0.3 1 794 84 84 LYS CD C 29.6415 0.3 1 795 84 84 LYS CE C 42.1491 0.3 1 796 84 84 LYS N N 116.5865 0.2 1 797 85 85 ILE H H 7.2745 0.03 1 798 85 85 ILE HA H 4.1493 0.03 1 799 85 85 ILE HB H 1.8660 0.03 1 800 85 85 ILE HG12 H 1.2376 0.03 2 801 85 85 ILE HG13 H 1.1311 0.03 2 802 85 85 ILE HG2 H 0.7646 0.03 1 803 85 85 ILE HD1 H 0.4613 0.03 1 804 85 85 ILE C C 176.9533 0.3 1 805 85 85 ILE CA C 62.0762 0.3 1 806 85 85 ILE CB C 38.3225 0.3 1 807 85 85 ILE CG1 C 27.4178 0.3 1 808 85 85 ILE CG2 C 17.7687 0.3 1 809 85 85 ILE CD1 C 13.4059 0.3 1 810 85 85 ILE N N 114.8176 0.2 1 811 86 86 LYS H H 7.7954 0.03 1 812 86 86 LYS HA H 4.1874 0.03 1 813 86 86 LYS HB3 H 1.7372 0.03 2 814 86 86 LYS HG2 H 1.3263 0.03 2 815 86 86 LYS HD2 H 1.5752 0.03 2 816 86 86 LYS HE2 H 2.8128 0.03 2 817 86 86 LYS C C 176.5854 0.3 1 818 86 86 LYS CA C 56.4780 0.3 1 819 86 86 LYS CB C 32.4391 0.3 1 820 86 86 LYS CG C 24.3284 0.3 1 821 86 86 LYS CD C 28.8487 0.3 1 822 86 86 LYS CE C 42.1513 0.3 1 823 86 86 LYS N N 122.5463 0.2 1 824 87 87 LYS H H 7.9643 0.03 1 825 87 87 LYS HA H 4.2930 0.03 1 826 87 87 LYS HB3 H 1.8102 0.03 2 827 87 87 LYS HG2 H 1.4114 0.03 2 828 87 87 LYS HD2 H 1.6428 0.03 2 829 87 87 LYS HE2 H 2.9614 0.03 2 830 87 87 LYS C C 176.1753 0.3 1 831 87 87 LYS CA C 56.5221 0.3 1 832 87 87 LYS CB C 33.0376 0.3 1 833 87 87 LYS CG C 24.3764 0.3 1 834 87 87 LYS CD C 28.9372 0.3 1 835 87 87 LYS CE C 42.2458 0.3 1 836 87 87 LYS N N 121.4015 0.2 1 837 88 88 ASP H H 8.2146 0.03 1 838 88 88 ASP HA H 4.6295 0.03 1 839 88 88 ASP HB2 H 2.7578 0.03 2 840 88 88 ASP HB3 H 2.5733 0.03 2 841 88 88 ASP C C 175.0786 0.3 1 842 88 88 ASP CA C 54.5054 0.3 1 843 88 88 ASP CB C 40.9974 0.3 1 844 88 88 ASP N N 120.9453 0.2 1 845 89 89 MET H H 7.7506 0.03 1 846 89 89 MET HA H 4.2332 0.03 1 847 89 89 MET HB2 H 2.0774 0.03 2 848 89 89 MET HB3 H 1.9347 0.03 2 849 89 89 MET HG2 H 2.5192 0.03 2 850 89 89 MET HG3 H 2.4804 0.03 2 851 89 89 MET CA C 57.2007 0.3 1 852 89 89 MET CB C 34.0181 0.3 1 853 89 89 MET CG C 32.3230 0.3 1 854 89 89 MET N N 124.9108 0.2 1 stop_ save_