data_16424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of BamE, a component of the outer membrane protein assembly machinery in Escherichia coli ; _BMRB_accession_number 16424 _BMRB_flat_file_name bmr16424.str _Entry_type original _Submission_date 2009-07-24 _Accession_date 2009-07-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Complete solution structure of E. coli BamE (also known as SmpA)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knowles Timothy J. . 2 Sridhar Pooja . . 3 Rajesh Sandya . . 4 Manoli Eleni . . 5 Henderson Ian R. . 6 Overduin Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 349 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-05 update BMRB 'Update entry citation' 2010-06-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Secondary structure and 1H, 13C and 15N resonance assignments of BamE, a component of the outer membrane protein assembly machinery in Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20526702 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knowles Timothy J. . 2 Sridhar Pooja . . 3 Rajesh Sandya . . 4 Manoli Eleni . . 5 Overduin Michael . . 6 Henderson Ian R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 181 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BamE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BamE $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BamE _Molecular_mass 11446.752 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; SSTLERVVYRPDINQGNYLT ANDVSKIRVGMTQQQVAYAL GTPLMSDPFGTNTWFYVFRQ QPGHEGVTQQTLTLTFNSSG VLTNIDNKPALSGNLEHHHH HH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 SER 2 21 SER 3 22 THR 4 23 LEU 5 24 GLU 6 25 ARG 7 26 VAL 8 27 VAL 9 28 TYR 10 29 ARG 11 30 PRO 12 31 ASP 13 32 ILE 14 33 ASN 15 34 GLN 16 35 GLY 17 36 ASN 18 37 TYR 19 38 LEU 20 39 THR 21 40 ALA 22 41 ASN 23 42 ASP 24 43 VAL 25 44 SER 26 45 LYS 27 46 ILE 28 47 ARG 29 48 VAL 30 49 GLY 31 50 MET 32 51 THR 33 52 GLN 34 53 GLN 35 54 GLN 36 55 VAL 37 56 ALA 38 57 TYR 39 58 ALA 40 59 LEU 41 60 GLY 42 61 THR 43 62 PRO 44 63 LEU 45 64 MET 46 65 SER 47 66 ASP 48 67 PRO 49 68 PHE 50 69 GLY 51 70 THR 52 71 ASN 53 72 THR 54 73 TRP 55 74 PHE 56 75 TYR 57 76 VAL 58 77 PHE 59 78 ARG 60 79 GLN 61 80 GLN 62 81 PRO 63 82 GLY 64 83 HIS 65 84 GLU 66 85 GLY 67 86 VAL 68 87 THR 69 88 GLN 70 89 GLN 71 90 THR 72 91 LEU 73 92 THR 74 93 LEU 75 94 THR 76 95 PHE 77 96 ASN 78 97 SER 79 98 SER 80 99 GLY 81 100 VAL 82 101 LEU 83 102 THR 84 103 ASN 85 104 ILE 86 105 ASP 87 106 ASN 88 107 LYS 89 108 PRO 90 109 ALA 91 110 LEU 92 111 SER 93 112 GLY 94 113 ASN 95 114 LEU 96 115 GLU 97 116 HIS 98 117 HIS 99 118 HIS 100 119 HIS 101 120 HIS 102 121 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16926 E._coli_lipoprotein 91.18 97 100.00 100.00 8.39e-61 PDB 2KM7 "Solution Structure Of Bame, A Component Of The Outer Membrane Protein Assembly Machinery In Escherichia Coli" 100.00 102 100.00 100.00 1.88e-68 PDB 2KXX "Nmr Structure Of Escherichia Coli Bame, A Lipoprotein Component Of The Beta-Barrel Assembly Machinery Complex" 91.18 97 100.00 100.00 8.39e-61 PDB 2YH9 "Crystal Structure Of The Dimeric Bame From E. Coli" 86.27 88 97.73 97.73 3.69e-55 DBJ BAA16502 "small membrane lipoprotein [Escherichia coli str. K12 substr. W3110]" 92.16 113 98.94 98.94 8.21e-62 DBJ BAG78424 "small protein A [Escherichia coli SE11]" 92.16 113 98.94 98.94 8.21e-62 DBJ BAI26856 "small membrane lipoprotein SmpA [Escherichia coli O26:H11 str. 11368]" 92.16 113 98.94 98.94 8.21e-62 DBJ BAI31942 "small membrane lipoprotein SmpA [Escherichia coli O103:H2 str. 12009]" 92.16 113 98.94 98.94 8.21e-62 DBJ BAI37148 "small membrane lipoprotein SmpA [Escherichia coli O111:H- str. 11128]" 92.16 113 98.94 98.94 8.21e-62 EMBL CAH23267 "small membrane protein A [Enterobacteria phage CP-1639]" 92.16 113 98.94 98.94 8.21e-62 EMBL CAP77059 "Small protein A [Escherichia coli LF82]" 92.16 113 98.94 98.94 8.21e-62 EMBL CAQ32986 "smpA, subunit of Outer Membrane Protein Assembly Complex [Escherichia coli BL21(DE3)]" 92.16 113 98.94 98.94 8.21e-62 EMBL CAQ88015 "small membrane lipoprotein [Escherichia fergusonii ATCC 35469]" 92.16 113 98.94 98.94 8.21e-62 EMBL CAQ99565 "small membrane lipoprotein [Escherichia coli IAI1]" 92.16 113 98.94 98.94 8.21e-62 GB AAA79787 "ORF_o113 [Escherichia coli str. K-12 substr. MG1655]" 92.16 113 98.94 98.94 8.21e-62 GB AAC75666 "lipoprotein component of BamABCDE OM biogenesis complex [Escherichia coli str. K-12 substr. MG1655]" 92.16 113 98.94 98.94 8.21e-62 GB AAN44171 "small membrane protein A [Shigella flexneri 2a str. 301]" 92.16 113 98.94 98.94 8.21e-62 GB AAN81589 "Small protein A [Escherichia coli CFT073]" 92.16 113 98.94 98.94 8.21e-62 GB AAZ89390 "small membrane protein A [Shigella sonnei Ss046]" 92.16 99 98.94 98.94 3.85e-61 REF NP_417107 "lipoprotein component of BamABCDE OM biogenesis complex [Escherichia coli str. K-12 substr. MG1655]" 92.16 113 98.94 98.94 8.21e-62 REF NP_708464 "small membrane protein A [Shigella flexneri 2a str. 301]" 92.16 113 98.94 98.94 8.21e-62 REF WP_001203434 "outer membrane biogenesis protein BamE [Escherichia albertii]" 92.16 114 97.87 98.94 9.24e-62 REF WP_001203436 "outer membrane protein assembly factor BamE [Escherichia coli]" 92.16 113 97.87 97.87 2.85e-61 REF WP_001203437 "MULTISPECIES: outer membrane protein assembly factor BamE [Proteobacteria]" 92.16 113 98.94 98.94 8.21e-62 SP P0A937 "RecName: Full=Outer membrane protein assembly factor BamE; Flags: Precursor" 92.16 113 98.94 98.94 8.21e-62 SP P0A938 "RecName: Full=Outer membrane protein assembly factor BamE; Flags: Precursor" 92.16 113 98.94 98.94 8.21e-62 SP P0A939 "RecName: Full=Outer membrane protein assembly factor BamE; Flags: Precursor" 92.16 113 98.94 98.94 8.21e-62 SP Q32CX2 "RecName: Full=Outer membrane protein assembly factor BamE; Flags: Precursor" 92.16 113 98.94 98.94 8.21e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'E. coli' 562 Eubacteria . Escherichia coli SmpA 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 $entity 'chemical synthesis' 'E. coli' Escherichia coli BL21(DE3) pET24b 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 $entity 2.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_Best_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Best HNCA' _Sample_label $sample_1 save_ save_3D_Best_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Best HN(CO)CA' _Sample_label $sample_1 save_ save_3D_Best_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Best CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_Best_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Best HNCACB' _Sample_label $sample_1 save_ save_3D_Best_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Best HNCO' _Sample_label $sample_1 save_ save_3D_Best_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Best HN(CA)CO' _Sample_label $sample_1 save_ save_2D_Best_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Best 1H-15N HSQC' _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_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 303 . 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 . other . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . other . 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 Best 1H-15N HSQC' '3D 1H-13C NOESY' 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 BamE _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 22 3 THR H H 8.108 0.006 1 2 22 3 THR C C 174.539 0.166 1 3 22 3 THR CA C 62.302 0.166 1 4 22 3 THR CB C 69.379 0.166 1 5 22 3 THR N N 120.915 0.116 1 6 23 4 LEU H H 8.184 0.006 1 7 23 4 LEU C C 177.311 0.166 1 8 23 4 LEU CA C 55.422 0.166 1 9 23 4 LEU CB C 42.183 0.166 1 10 23 4 LEU N N 124.096 0.116 1 11 24 5 GLU H H 8.271 0.006 1 12 24 5 GLU CA C 56.790 0.166 1 13 24 5 GLU CB C 30.258 0.166 1 14 24 5 GLU N N 119.325 0.116 1 15 28 9 TYR HA H 4.574 0.006 1 16 28 9 TYR HB2 H 3.009 0.006 2 17 28 9 TYR HB3 H 2.864 0.006 2 18 28 9 TYR C C 174.721 0.166 1 19 28 9 TYR CA C 58.177 0.166 1 20 28 9 TYR CB C 38.837 0.166 1 21 29 10 ARG H H 8.129 0.006 1 22 29 10 ARG HA H 4.502 0.006 1 23 29 10 ARG HB2 H 1.735 0.006 2 24 29 10 ARG HB3 H 1.587 0.006 2 25 29 10 ARG HD2 H 3.116 0.006 2 26 29 10 ARG HD3 H 3.117 0.006 2 27 29 10 ARG HG2 H 1.535 0.006 2 28 29 10 ARG HG3 H 1.479 0.006 2 29 29 10 ARG C C 173.252 0.166 1 30 29 10 ARG CA C 53.023 0.166 1 31 29 10 ARG CB C 30.901 0.166 1 32 29 10 ARG CD C 43.281 0.166 1 33 29 10 ARG CG C 26.613 0.166 1 34 29 10 ARG N N 126.486 0.116 1 35 30 11 PRO HA H 4.248 0.006 1 36 30 11 PRO HB2 H 2.207 0.006 2 37 30 11 PRO HB3 H 1.890 0.006 2 38 30 11 PRO HD2 H 3.546 0.006 2 39 30 11 PRO HD3 H 3.319 0.006 2 40 30 11 PRO HG2 H 1.917 0.006 2 41 30 11 PRO HG3 H 1.917 0.006 2 42 30 11 PRO C C 176.269 0.166 1 43 30 11 PRO CA C 63.201 0.166 1 44 30 11 PRO CB C 32.029 0.166 1 45 30 11 PRO CD C 50.515 0.166 1 46 30 11 PRO CG C 27.036 0.166 1 47 31 12 ASP H H 8.408 0.006 1 48 31 12 ASP HA H 4.537 0.006 1 49 31 12 ASP HB2 H 2.681 0.006 2 50 31 12 ASP HB3 H 2.619 0.006 2 51 31 12 ASP C C 176.434 0.166 1 52 31 12 ASP CA C 54.183 0.166 1 53 31 12 ASP CB C 40.934 0.166 1 54 31 12 ASP N N 119.202 0.116 1 55 32 13 ILE H H 7.882 0.006 1 56 32 13 ILE HA H 4.157 0.006 1 57 32 13 ILE HB H 1.866 0.006 1 58 32 13 ILE HD1 H 0.807 0.006 1 59 32 13 ILE HG12 H 1.369 0.006 2 60 32 13 ILE HG13 H 1.134 0.006 2 61 32 13 ILE HG2 H 0.866 0.006 1 62 32 13 ILE C C 175.983 0.166 1 63 32 13 ILE CA C 61.524 0.166 1 64 32 13 ILE CB C 38.784 0.166 1 65 32 13 ILE CD1 C 13.323 0.166 1 66 32 13 ILE CG1 C 27.103 0.166 1 67 32 13 ILE CG2 C 17.490 0.166 1 68 32 13 ILE N N 120.125 0.116 1 69 33 14 ASN H H 8.447 0.006 1 70 33 14 ASN HA H 4.679 0.006 1 71 33 14 ASN HB2 H 2.783 0.006 2 72 33 14 ASN HB3 H 2.704 0.006 2 73 33 14 ASN C C 175.100 0.166 1 74 33 14 ASN CA C 53.587 0.166 1 75 33 14 ASN CB C 38.834 0.166 1 76 33 14 ASN N N 121.419 0.116 1 77 34 15 GLN H H 8.228 0.006 1 78 34 15 GLN HA H 4.313 0.006 1 79 34 15 GLN HB2 H 2.142 0.006 2 80 34 15 GLN HB3 H 1.982 0.006 2 81 34 15 GLN HG2 H 2.339 0.006 2 82 34 15 GLN HG3 H 2.337 0.006 2 83 34 15 GLN C C 176.231 0.166 1 84 34 15 GLN CA C 56.204 0.166 1 85 34 15 GLN CB C 29.484 0.166 1 86 34 15 GLN CG C 33.832 0.166 1 87 34 15 GLN N N 120.107 0.116 1 88 35 16 GLY H H 8.324 0.006 1 89 35 16 GLY HA2 H 4.084 0.006 2 90 35 16 GLY HA3 H 3.804 0.006 2 91 35 16 GLY C C 173.482 0.166 1 92 35 16 GLY CA C 45.428 0.166 1 93 35 16 GLY N N 108.821 0.116 1 94 36 17 ASN H H 8.177 0.006 1 95 36 17 ASN C C 174.480 0.166 1 96 36 17 ASN CA C 53.098 0.166 1 97 36 17 ASN CB C 38.904 0.166 1 98 36 17 ASN N N 118.509 0.116 1 99 37 18 TYR H H 7.910 0.006 1 100 37 18 TYR HA H 4.837 0.006 1 101 37 18 TYR HB2 H 3.058 0.006 2 102 37 18 TYR HB3 H 2.900 0.006 2 103 37 18 TYR C C 175.402 0.166 1 104 37 18 TYR CA C 57.000 0.166 1 105 37 18 TYR CB C 39.610 0.166 1 106 37 18 TYR N N 119.256 0.116 1 107 38 19 LEU H H 8.600 0.006 1 108 38 19 LEU HA H 4.702 0.006 1 109 38 19 LEU HB2 H 1.702 0.006 2 110 38 19 LEU HB3 H 1.490 0.006 2 111 38 19 LEU HD1 H 0.785 0.006 2 112 38 19 LEU HD2 H 0.785 0.006 2 113 38 19 LEU HG H 0.614 0.006 1 114 38 19 LEU C C 177.042 0.166 1 115 38 19 LEU CA C 54.415 0.166 1 116 38 19 LEU CB C 44.277 0.166 1 117 38 19 LEU CD1 C 23.348 0.166 2 118 38 19 LEU CD2 C 23.361 0.166 2 119 38 19 LEU CG C 26.608 0.166 1 120 38 19 LEU N N 122.229 0.116 1 121 39 20 THR H H 9.202 0.006 1 122 39 20 THR HA H 5.149 0.006 1 123 39 20 THR HB H 4.597 0.006 1 124 39 20 THR HG2 H 1.325 0.006 1 125 39 20 THR C C 176.296 0.166 1 126 39 20 THR CA C 60.163 0.166 1 127 39 20 THR CB C 72.448 0.166 1 128 39 20 THR CG2 C 21.754 0.166 1 129 39 20 THR N N 111.947 0.116 1 130 40 21 ALA H H 8.661 0.006 1 131 40 21 ALA HA H 3.915 0.006 1 132 40 21 ALA HB H 1.504 0.006 1 133 40 21 ALA C C 179.722 0.166 1 134 40 21 ALA CA C 55.253 0.166 1 135 40 21 ALA CB C 18.576 0.166 1 136 40 21 ALA N N 123.305 0.116 1 137 41 22 ASN HA H 4.430 0.006 1 138 41 22 ASN HB2 H 2.701 0.006 2 139 41 22 ASN HB3 H 2.701 0.006 2 140 41 22 ASN HD21 H 7.690 0.006 2 141 41 22 ASN HD22 H 6.983 0.006 2 142 41 22 ASN C C 177.397 0.166 1 143 41 22 ASN CA C 55.758 0.166 1 144 41 22 ASN CB C 38.460 0.166 1 145 41 22 ASN ND2 N 112.809 0.116 1 146 42 23 ASP H H 7.749 0.006 1 147 42 23 ASP HA H 4.336 0.006 1 148 42 23 ASP HB2 H 2.884 0.006 2 149 42 23 ASP HB3 H 2.571 0.006 2 150 42 23 ASP C C 177.531 0.166 1 151 42 23 ASP CA C 57.534 0.166 1 152 42 23 ASP CB C 41.952 0.166 1 153 42 23 ASP N N 119.118 0.116 1 154 43 24 VAL H H 7.275 0.006 1 155 43 24 VAL HA H 3.431 0.006 1 156 43 24 VAL HB H 1.906 0.006 1 157 43 24 VAL HG1 H 0.710 0.006 2 158 43 24 VAL HG2 H 0.538 0.006 2 159 43 24 VAL C C 177.059 0.166 1 160 43 24 VAL CA C 65.303 0.166 1 161 43 24 VAL CB C 31.327 0.166 1 162 43 24 VAL CG1 C 21.503 0.166 2 163 43 24 VAL CG2 C 22.148 0.166 2 164 43 24 VAL N N 115.363 0.116 1 165 44 25 SER H H 7.604 0.006 1 166 44 25 SER HA H 4.276 0.006 1 167 44 25 SER HB2 H 3.993 0.006 2 168 44 25 SER HB3 H 3.991 0.006 2 169 44 25 SER C C 174.619 0.166 1 170 44 25 SER CA C 60.341 0.166 1 171 44 25 SER CB C 62.964 0.166 1 172 44 25 SER N N 114.083 0.116 1 173 45 26 LYS H H 7.364 0.006 1 174 45 26 LYS HA H 4.139 0.006 1 175 45 26 LYS HB2 H 1.954 0.006 2 176 45 26 LYS HB3 H 1.819 0.006 2 177 45 26 LYS HD2 H 1.711 0.006 2 178 45 26 LYS HD3 H 1.711 0.006 2 179 45 26 LYS HE2 H 2.991 0.006 2 180 45 26 LYS HE3 H 2.991 0.006 2 181 45 26 LYS HG2 H 1.600 0.006 2 182 45 26 LYS HG3 H 1.422 0.006 2 183 45 26 LYS C C 176.608 0.166 1 184 45 26 LYS CA C 57.378 0.166 1 185 45 26 LYS CB C 33.552 0.166 1 186 45 26 LYS CD C 29.489 0.166 1 187 45 26 LYS CE C 42.343 0.166 1 188 45 26 LYS CG C 25.730 0.166 1 189 45 26 LYS N N 118.868 0.116 1 190 46 27 ILE H H 7.221 0.006 1 191 46 27 ILE HA H 4.604 0.006 1 192 46 27 ILE HB H 1.800 0.006 1 193 46 27 ILE HD1 H 0.730 0.006 1 194 46 27 ILE HG12 H 1.404 0.006 2 195 46 27 ILE HG13 H 1.352 0.006 2 196 46 27 ILE HG2 H 0.795 0.006 1 197 46 27 ILE C C 174.112 0.166 1 198 46 27 ILE CA C 59.075 0.166 1 199 46 27 ILE CB C 39.714 0.166 1 200 46 27 ILE CD1 C 14.226 0.166 1 201 46 27 ILE CG1 C 25.864 0.166 1 202 46 27 ILE CG2 C 19.034 0.166 1 203 46 27 ILE N N 111.290 0.116 1 204 47 28 ARG H H 7.532 0.006 1 205 47 28 ARG HA H 4.569 0.006 1 206 47 28 ARG HB2 H 1.844 0.006 2 207 47 28 ARG HB3 H 1.609 0.006 2 208 47 28 ARG HD2 H 3.150 0.006 2 209 47 28 ARG HD3 H 3.150 0.006 2 210 47 28 ARG HG2 H 1.541 0.006 2 211 47 28 ARG HG3 H 1.500 0.006 2 212 47 28 ARG C C 174.921 0.166 1 213 47 28 ARG CA C 53.910 0.166 1 214 47 28 ARG CB C 33.616 0.166 1 215 47 28 ARG CD C 43.302 0.166 1 216 47 28 ARG CG C 26.094 0.166 1 217 47 28 ARG N N 118.925 0.116 1 218 48 29 VAL H H 8.493 0.006 1 219 48 29 VAL HA H 3.338 0.006 1 220 48 29 VAL HB H 1.968 0.006 1 221 48 29 VAL HG1 H 0.895 0.006 2 222 48 29 VAL HG2 H 0.853 0.006 2 223 48 29 VAL C C 176.516 0.166 1 224 48 29 VAL CA C 64.897 0.166 1 225 48 29 VAL CB C 31.648 0.166 1 226 48 29 VAL CG1 C 20.966 0.166 2 227 48 29 VAL CG2 C 20.976 0.166 2 228 48 29 VAL N N 120.009 0.116 1 229 49 30 GLY H H 8.781 0.006 1 230 49 30 GLY HA2 H 4.562 0.006 2 231 49 30 GLY HA3 H 3.408 0.006 2 232 49 30 GLY C C 174.896 0.166 1 233 49 30 GLY CA C 44.578 0.166 1 234 49 30 GLY N N 113.290 0.116 1 235 50 31 MET H H 7.442 0.006 1 236 50 31 MET HA H 4.615 0.006 1 237 50 31 MET HB2 H 2.381 0.006 2 238 50 31 MET HB3 H 1.891 0.006 2 239 50 31 MET HG2 H 2.932 0.006 2 240 50 31 MET HG3 H 2.555 0.006 2 241 50 31 MET C C 175.670 0.166 1 242 50 31 MET CA C 56.904 0.166 1 243 50 31 MET CB C 35.886 0.166 1 244 50 31 MET CG C 34.023 0.166 1 245 50 31 MET N N 119.329 0.116 1 246 51 32 THR H H 8.816 0.006 1 247 51 32 THR HA H 5.157 0.006 1 248 51 32 THR HB H 4.855 0.006 1 249 51 32 THR HG2 H 1.322 0.006 1 250 51 32 THR C C 176.940 0.166 1 251 51 32 THR CA C 60.691 0.166 1 252 51 32 THR CB C 71.587 0.166 1 253 51 32 THR CG2 C 22.029 0.166 1 254 51 32 THR N N 110.640 0.116 1 255 52 33 GLN H H 8.384 0.006 1 256 52 33 GLN HA H 3.240 0.006 1 257 52 33 GLN HB2 H 1.842 0.006 2 258 52 33 GLN HB3 H 1.735 0.006 2 259 52 33 GLN HG2 H 1.150 0.006 2 260 52 33 GLN HG3 H 1.149 0.006 2 261 52 33 GLN C C 177.871 0.166 1 262 52 33 GLN CA C 60.082 0.166 1 263 52 33 GLN CB C 28.938 0.166 1 264 52 33 GLN CG C 33.848 0.166 1 265 52 33 GLN N N 119.027 0.116 1 266 53 34 GLN H H 8.568 0.006 1 267 53 34 GLN HA H 4.089 0.006 1 268 53 34 GLN HB2 H 2.118 0.006 2 269 53 34 GLN HB3 H 1.988 0.006 2 270 53 34 GLN HE21 H 7.135 0.006 2 271 53 34 GLN HE22 H 6.834 0.006 2 272 53 34 GLN HG2 H 2.396 0.006 2 273 53 34 GLN HG3 H 2.294 0.006 2 274 53 34 GLN C C 178.617 0.166 1 275 53 34 GLN CA C 60.348 0.166 1 276 53 34 GLN CB C 28.222 0.166 1 277 53 34 GLN CG C 34.409 0.166 1 278 53 34 GLN N N 117.059 0.116 1 279 53 34 GLN NE2 N 111.995 0.116 1 280 54 35 GLN H H 7.821 0.006 1 281 54 35 GLN HA H 4.133 0.006 1 282 54 35 GLN HB2 H 2.583 0.006 2 283 54 35 GLN HB3 H 2.106 0.006 2 284 54 35 GLN HE21 H 7.627 0.006 2 285 54 35 GLN HE22 H 6.881 0.006 2 286 54 35 GLN HG2 H 2.536 0.006 2 287 54 35 GLN HG3 H 2.533 0.006 2 288 54 35 GLN C C 179.992 0.166 1 289 54 35 GLN CA C 59.266 0.166 1 290 54 35 GLN CB C 29.089 0.166 1 291 54 35 GLN CG C 35.021 0.166 1 292 54 35 GLN N N 119.082 0.116 1 293 54 35 GLN NE2 N 110.663 0.116 1 294 55 36 VAL H H 8.759 0.006 1 295 55 36 VAL HA H 3.628 0.006 1 296 55 36 VAL HB H 2.451 0.006 1 297 55 36 VAL HG1 H 1.306 0.006 2 298 55 36 VAL HG2 H 1.191 0.006 2 299 55 36 VAL C C 177.222 0.166 1 300 55 36 VAL CA C 67.508 0.166 1 301 55 36 VAL CB C 31.519 0.166 1 302 55 36 VAL CG1 C 22.966 0.166 2 303 55 36 VAL CG2 C 24.300 0.166 2 304 55 36 VAL N N 121.732 0.116 1 305 56 37 ALA H H 8.930 0.006 1 306 56 37 ALA HA H 4.204 0.006 1 307 56 37 ALA HB H 1.702 0.006 1 308 56 37 ALA C C 180.914 0.166 1 309 56 37 ALA CA C 54.524 0.166 1 310 56 37 ALA CB C 18.294 0.166 1 311 56 37 ALA N N 121.803 0.116 1 312 57 38 TYR H H 8.132 0.006 1 313 57 38 TYR HA H 4.332 0.006 1 314 57 38 TYR HB2 H 3.232 0.006 2 315 57 38 TYR HB3 H 3.150 0.006 2 316 57 38 TYR C C 176.969 0.166 1 317 57 38 TYR CA C 60.630 0.166 1 318 57 38 TYR CB C 38.046 0.166 1 319 57 38 TYR N N 118.252 0.116 1 320 58 39 ALA H H 7.612 0.006 1 321 58 39 ALA HA H 4.203 0.006 1 322 58 39 ALA HB H 1.471 0.006 1 323 58 39 ALA C C 178.829 0.166 1 324 58 39 ALA CA C 54.671 0.166 1 325 58 39 ALA CB C 19.624 0.166 1 326 58 39 ALA N N 119.933 0.116 1 327 59 40 LEU H H 8.610 0.006 1 328 59 40 LEU HA H 4.359 0.006 1 329 59 40 LEU HB2 H 1.739 0.006 2 330 59 40 LEU HB3 H 1.276 0.006 2 331 59 40 LEU HD1 H 0.487 0.006 2 332 59 40 LEU HD2 H 0.249 0.006 2 333 59 40 LEU HG H 1.512 0.006 1 334 59 40 LEU C C 178.111 0.166 1 335 59 40 LEU CA C 54.815 0.166 1 336 59 40 LEU CB C 43.125 0.166 1 337 59 40 LEU CD1 C 22.394 0.166 2 338 59 40 LEU CD2 C 25.194 0.166 2 339 59 40 LEU CG C 26.333 0.166 1 340 59 40 LEU N N 113.201 0.116 1 341 60 41 GLY H H 7.688 0.006 1 342 60 41 GLY HA2 H 4.428 0.006 2 343 60 41 GLY HA3 H 3.951 0.006 2 344 60 41 GLY C C 173.750 0.166 1 345 60 41 GLY CA C 44.286 0.166 1 346 60 41 GLY N N 108.002 0.116 1 347 61 42 THR H H 8.343 0.006 1 348 61 42 THR HA H 3.945 0.006 1 349 61 42 THR HB H 3.810 0.006 1 350 61 42 THR HG2 H 1.080 0.006 1 351 61 42 THR C C 172.798 0.166 1 352 61 42 THR CA C 60.563 0.166 1 353 61 42 THR CB C 68.391 0.166 1 354 61 42 THR CG2 C 22.519 0.166 1 355 61 42 THR N N 114.111 0.116 1 356 62 43 PRO HA H 3.922 0.006 1 357 62 43 PRO HB2 H 1.310 0.006 2 358 62 43 PRO HB3 H 1.208 0.006 2 359 62 43 PRO HD2 H 2.722 0.006 2 360 62 43 PRO HD3 H 2.163 0.006 2 361 62 43 PRO HG2 H 0.631 0.006 2 362 62 43 PRO HG3 H 0.361 0.006 2 363 62 43 PRO C C 175.892 0.166 1 364 62 43 PRO CA C 62.117 0.166 1 365 62 43 PRO CB C 31.809 0.166 1 366 62 43 PRO CD C 49.163 0.166 1 367 62 43 PRO CG C 26.425 0.166 1 368 63 44 LEU H H 8.352 0.006 1 369 63 44 LEU HA H 4.185 0.006 1 370 63 44 LEU HB2 H 1.533 0.006 2 371 63 44 LEU HB3 H 1.533 0.006 2 372 63 44 LEU HD1 H 0.867 0.006 2 373 63 44 LEU HD2 H 0.797 0.006 2 374 63 44 LEU HG H 1.536 0.006 1 375 63 44 LEU C C 177.479 0.166 1 376 63 44 LEU CA C 54.739 0.166 1 377 63 44 LEU CB C 39.743 0.166 1 378 63 44 LEU CD1 C 24.792 0.166 2 379 63 44 LEU CD2 C 23.881 0.166 2 380 63 44 LEU CG C 26.747 0.166 1 381 63 44 LEU N N 122.431 0.116 1 382 64 45 MET HA H 4.541 0.006 1 383 64 45 MET HB2 H 2.055 0.006 2 384 64 45 MET HB3 H 1.738 0.006 2 385 64 45 MET HG2 H 2.131 0.006 2 386 64 45 MET HG3 H 1.973 0.006 2 387 64 45 MET CA C 54.331 0.166 1 388 64 45 MET CB C 35.863 0.166 1 389 64 45 MET CG C 30.316 0.166 1 390 65 46 SER HA H 4.406 0.006 1 391 65 46 SER HB2 H 3.869 0.006 2 392 65 46 SER HB3 H 3.820 0.006 2 393 65 46 SER C C 174.316 0.166 1 394 65 46 SER CA C 59.352 0.166 1 395 65 46 SER CB C 64.028 0.166 1 396 66 47 ASP H H 8.600 0.006 1 397 66 47 ASP HA H 4.755 0.006 1 398 66 47 ASP HB2 H 2.834 0.006 2 399 66 47 ASP HB3 H 2.456 0.006 2 400 66 47 ASP C C 174.666 0.166 1 401 66 47 ASP CA C 53.134 0.166 1 402 66 47 ASP CB C 40.883 0.166 1 403 66 47 ASP N N 119.046 0.116 1 404 67 48 PRO HA H 4.080 0.006 1 405 67 48 PRO HB2 H 1.281 0.006 2 406 67 48 PRO HB3 H 0.945 0.006 2 407 67 48 PRO HD2 H 3.788 0.006 2 408 67 48 PRO HD3 H 3.490 0.006 2 409 67 48 PRO HG2 H 1.648 0.006 2 410 67 48 PRO HG3 H 1.614 0.006 2 411 67 48 PRO C C 178.175 0.166 1 412 67 48 PRO CA C 65.015 0.166 1 413 67 48 PRO CB C 31.034 0.166 1 414 67 48 PRO CD C 50.118 0.166 1 415 67 48 PRO CG C 26.922 0.166 1 416 68 49 PHE H H 8.365 0.006 1 417 68 49 PHE HA H 4.685 0.006 1 418 68 49 PHE HB2 H 3.401 0.006 2 419 68 49 PHE HB3 H 3.020 0.006 2 420 68 49 PHE C C 175.637 0.166 1 421 68 49 PHE CA C 59.683 0.166 1 422 68 49 PHE CB C 37.029 0.166 1 423 68 49 PHE N N 114.338 0.116 1 424 69 50 GLY H H 7.883 0.006 1 425 69 50 GLY HA2 H 4.373 0.006 2 426 69 50 GLY HA3 H 3.855 0.006 2 427 69 50 GLY C C 173.810 0.166 1 428 69 50 GLY CA C 45.137 0.166 1 429 69 50 GLY N N 108.067 0.116 1 430 70 51 THR H H 7.519 0.006 1 431 70 51 THR C C 172.679 0.166 1 432 70 51 THR CA C 60.573 0.166 1 433 70 51 THR CB C 69.912 0.166 1 434 70 51 THR N N 114.676 0.116 1 435 71 52 ASN H H 8.359 0.006 1 436 71 52 ASN HA H 4.691 0.006 1 437 71 52 ASN HB2 H 3.110 0.006 2 438 71 52 ASN HB3 H 3.109 0.006 2 439 71 52 ASN HD21 H 7.294 0.006 2 440 71 52 ASN HD22 H 6.806 0.006 2 441 71 52 ASN C C 174.376 0.166 1 442 71 52 ASN CA C 53.949 0.166 1 443 71 52 ASN CB C 38.981 0.166 1 444 71 52 ASN N N 120.528 0.116 1 445 71 52 ASN ND2 N 110.853 0.116 1 446 72 53 THR H H 7.419 0.006 1 447 72 53 THR HA H 5.502 0.006 1 448 72 53 THR HB H 3.871 0.006 1 449 72 53 THR HG2 H 0.888 0.006 1 450 72 53 THR C C 173.505 0.166 1 451 72 53 THR CA C 61.607 0.166 1 452 72 53 THR CB C 71.072 0.166 1 453 72 53 THR CG2 C 21.550 0.166 1 454 72 53 THR N N 114.706 0.116 1 455 73 54 TRP H H 9.329 0.006 1 456 73 54 TRP HA H 5.166 0.006 1 457 73 54 TRP HB2 H 3.371 0.006 2 458 73 54 TRP HB3 H 3.022 0.006 2 459 73 54 TRP HE1 H 10.347 0.006 1 460 73 54 TRP C C 173.884 0.166 1 461 73 54 TRP CA C 53.689 0.166 1 462 73 54 TRP CB C 34.398 0.166 1 463 73 54 TRP N N 126.321 0.116 1 464 73 54 TRP NE1 N 129.962 0.116 1 465 74 55 PHE HA H 5.796 0.006 1 466 74 55 PHE HB2 H 2.904 0.006 2 467 74 55 PHE HB3 H 2.760 0.006 2 468 74 55 PHE C C 174.242 0.166 1 469 74 55 PHE CA C 56.131 0.166 1 470 74 55 PHE CB C 42.231 0.166 1 471 75 56 TYR H H 9.014 0.006 1 472 75 56 TYR HA H 4.705 0.006 1 473 75 56 TYR HB2 H 2.866 0.006 2 474 75 56 TYR HB3 H 2.567 0.006 2 475 75 56 TYR C C 174.355 0.166 1 476 75 56 TYR CA C 56.889 0.166 1 477 75 56 TYR CB C 43.309 0.166 1 478 75 56 TYR N N 120.011 0.116 1 479 76 57 VAL H H 8.618 0.006 1 480 76 57 VAL HA H 4.760 0.006 1 481 76 57 VAL HB H 1.943 0.006 1 482 76 57 VAL HG1 H 0.889 0.006 2 483 76 57 VAL HG2 H 0.887 0.006 2 484 76 57 VAL C C 175.129 0.166 1 485 76 57 VAL CA C 61.383 0.166 1 486 76 57 VAL CB C 33.876 0.166 1 487 76 57 VAL CG1 C 21.392 0.166 2 488 76 57 VAL CG2 C 21.392 0.166 2 489 76 57 VAL N N 119.811 0.116 1 490 77 58 PHE H H 8.659 0.006 1 491 77 58 PHE HA H 5.128 0.006 1 492 77 58 PHE HB2 H 2.825 0.006 2 493 77 58 PHE HB3 H 2.692 0.006 2 494 77 58 PHE C C 174.212 0.166 1 495 77 58 PHE CA C 55.945 0.166 1 496 77 58 PHE CB C 41.787 0.166 1 497 77 58 PHE N N 123.046 0.116 1 498 78 59 ARG H H 8.694 0.006 1 499 78 59 ARG HA H 4.587 0.006 1 500 78 59 ARG HB2 H 1.761 0.006 2 501 78 59 ARG HB3 H 1.629 0.006 2 502 78 59 ARG HD2 H 2.944 0.006 2 503 78 59 ARG HD3 H 2.829 0.006 2 504 78 59 ARG HG2 H 1.556 0.006 2 505 78 59 ARG HG3 H 1.514 0.006 2 506 78 59 ARG C C 175.814 0.166 1 507 78 59 ARG CA C 55.420 0.166 1 508 78 59 ARG CB C 32.052 0.166 1 509 78 59 ARG CD C 43.137 0.166 1 510 78 59 ARG CG C 27.287 0.166 1 511 78 59 ARG N N 121.219 0.116 1 512 79 60 GLN H H 8.560 0.006 1 513 79 60 GLN HA H 4.399 0.006 1 514 79 60 GLN HB2 H 2.048 0.006 2 515 79 60 GLN HB3 H 1.929 0.006 2 516 79 60 GLN HE21 H 7.397 0.006 2 517 79 60 GLN HE22 H 6.859 0.006 2 518 79 60 GLN HG2 H 2.342 0.006 2 519 79 60 GLN HG3 H 2.267 0.006 2 520 79 60 GLN C C 175.482 0.166 1 521 79 60 GLN CA C 55.844 0.166 1 522 79 60 GLN CB C 30.387 0.166 1 523 79 60 GLN CG C 33.594 0.166 1 524 79 60 GLN N N 122.160 0.116 1 525 79 60 GLN NE2 N 111.128 0.116 1 526 80 61 GLN H H 8.509 0.006 1 527 80 61 GLN HA H 4.606 0.006 1 528 80 61 GLN HB2 H 2.072 0.006 2 529 80 61 GLN HB3 H 1.852 0.006 2 530 80 61 GLN HE21 H 7.533 0.006 2 531 80 61 GLN HE22 H 6.865 0.006 2 532 80 61 GLN HG2 H 2.363 0.006 2 533 80 61 GLN HG3 H 2.363 0.006 2 534 80 61 GLN C C 173.713 0.166 1 535 80 61 GLN CA C 53.893 0.166 1 536 80 61 GLN CB C 28.936 0.166 1 537 80 61 GLN CG C 33.506 0.166 1 538 80 61 GLN N N 121.186 0.116 1 539 80 61 GLN NE2 N 111.406 0.116 1 540 81 62 PRO HA H 4.380 0.006 1 541 81 62 PRO HB2 H 2.252 0.006 2 542 81 62 PRO HB3 H 1.916 0.006 2 543 81 62 PRO HD2 H 3.810 0.006 2 544 81 62 PRO HD3 H 3.691 0.006 2 545 81 62 PRO HG2 H 2.092 0.006 2 546 81 62 PRO HG3 H 1.980 0.006 2 547 81 62 PRO C C 177.427 0.166 1 548 81 62 PRO CA C 63.812 0.166 1 549 81 62 PRO CB C 31.954 0.166 1 550 81 62 PRO CD C 50.620 0.166 1 551 81 62 PRO CG C 27.585 0.166 1 552 82 63 GLY H H 8.551 0.006 1 553 82 63 GLY CA C 45.269 0.166 1 554 82 63 GLY N N 110.489 0.116 1 555 83 64 HIS HA H 4.590 0.006 1 556 83 64 HIS HB2 H 3.173 0.006 2 557 83 64 HIS HB3 H 3.020 0.006 2 558 83 64 HIS C C 175.540 0.166 1 559 83 64 HIS CA C 56.466 0.166 1 560 83 64 HIS CB C 30.791 0.166 1 561 84 65 GLU H H 8.572 0.006 1 562 84 65 GLU HA H 4.232 0.006 1 563 84 65 GLU HB2 H 2.034 0.006 2 564 84 65 GLU HB3 H 1.905 0.006 2 565 84 65 GLU HG2 H 2.212 0.006 2 566 84 65 GLU HG3 H 2.166 0.006 2 567 84 65 GLU C C 176.787 0.166 1 568 84 65 GLU CA C 57.139 0.166 1 569 84 65 GLU CB C 29.900 0.166 1 570 84 65 GLU CG C 36.212 0.166 1 571 84 65 GLU N N 121.287 0.116 1 572 85 66 GLY H H 8.359 0.006 1 573 85 66 GLY C C 174.033 0.166 1 574 85 66 GLY CA C 45.371 0.166 1 575 85 66 GLY N N 109.244 0.116 1 576 86 67 VAL H H 7.954 0.006 1 577 86 67 VAL HA H 4.206 0.006 1 578 86 67 VAL HB H 2.098 0.006 1 579 86 67 VAL HG1 H 0.919 0.006 2 580 86 67 VAL HG2 H 0.915 0.006 2 581 86 67 VAL C C 176.464 0.166 1 582 86 67 VAL CA C 62.461 0.166 1 583 86 67 VAL CB C 32.699 0.166 1 584 86 67 VAL CG1 C 21.272 0.166 2 585 86 67 VAL CG2 C 20.535 0.166 2 586 86 67 VAL N N 118.724 0.116 1 587 87 68 THR H H 8.232 0.006 1 588 87 68 THR HA H 5.134 0.006 1 589 87 68 THR HB H 4.019 0.006 1 590 87 68 THR HG2 H 1.040 0.006 1 591 87 68 THR C C 174.107 0.166 1 592 87 68 THR CA C 62.189 0.166 1 593 87 68 THR CB C 69.936 0.166 1 594 87 68 THR CG2 C 21.374 0.166 1 595 87 68 THR N N 117.554 0.116 1 596 88 69 GLN H H 8.308 0.006 1 597 88 69 GLN HA H 4.652 0.006 1 598 88 69 GLN HB2 H 1.979 0.006 2 599 88 69 GLN HB3 H 1.886 0.006 2 600 88 69 GLN HE21 H 7.380 0.006 2 601 88 69 GLN HE22 H 6.792 0.006 2 602 88 69 GLN HG2 H 2.250 0.006 2 603 88 69 GLN HG3 H 2.181 0.006 2 604 88 69 GLN C C 174.632 0.166 1 605 88 69 GLN CA C 55.561 0.166 1 606 88 69 GLN CB C 30.614 0.166 1 607 88 69 GLN CG C 34.332 0.166 1 608 88 69 GLN N N 122.095 0.116 1 609 88 69 GLN NE2 N 110.887 0.116 1 610 89 70 GLN H H 8.673 0.006 1 611 89 70 GLN HA H 4.576 0.006 1 612 89 70 GLN HB2 H 1.744 0.006 2 613 89 70 GLN HB3 H 1.219 0.006 2 614 89 70 GLN HE21 H 7.263 0.006 2 615 89 70 GLN HE22 H 6.623 0.006 2 616 89 70 GLN HG2 H 2.082 0.006 2 617 89 70 GLN HG3 H 2.008 0.006 2 618 89 70 GLN C C 174.513 0.166 1 619 89 70 GLN CA C 54.804 0.166 1 620 89 70 GLN CB C 31.433 0.166 1 621 89 70 GLN CG C 33.757 0.166 1 622 89 70 GLN N N 122.814 0.116 1 623 89 70 GLN NE2 N 110.153 0.116 1 624 90 71 THR H H 8.694 0.006 1 625 90 71 THR HA H 5.006 0.006 1 626 90 71 THR HB H 4.083 0.006 1 627 90 71 THR HG2 H 1.218 0.006 1 628 90 71 THR C C 173.240 0.166 1 629 90 71 THR CA C 61.215 0.166 1 630 90 71 THR CB C 71.194 0.166 1 631 90 71 THR CG2 C 21.861 0.166 1 632 90 71 THR N N 115.570 0.116 1 633 91 72 LEU H H 9.268 0.006 1 634 91 72 LEU HA H 5.137 0.006 1 635 91 72 LEU HB2 H 1.924 0.006 2 636 91 72 LEU HB3 H 1.373 0.006 2 637 91 72 LEU HD1 H 0.807 0.006 2 638 91 72 LEU HD2 H 0.812 0.006 2 639 91 72 LEU HG H 0.631 0.006 1 640 91 72 LEU C C 175.001 0.166 1 641 91 72 LEU CA C 53.672 0.166 1 642 91 72 LEU CB C 46.010 0.166 1 643 91 72 LEU CD1 C 24.257 0.166 2 644 91 72 LEU CD2 C 24.263 0.166 2 645 91 72 LEU CG C 26.296 0.166 1 646 91 72 LEU N N 128.052 0.116 1 647 92 73 THR H H 9.015 0.006 1 648 92 73 THR HA H 4.315 0.006 1 649 92 73 THR HB H 4.195 0.006 1 650 92 73 THR C C 174.409 0.166 1 651 92 73 THR CA C 62.269 0.166 1 652 92 73 THR CB C 69.741 0.166 1 653 92 73 THR N N 122.002 0.116 1 654 93 74 LEU H H 9.616 0.006 1 655 93 74 LEU HA H 4.867 0.006 1 656 93 74 LEU HB2 H 1.896 0.006 2 657 93 74 LEU HB3 H 1.042 0.006 2 658 93 74 LEU HD1 H 1.135 0.006 2 659 93 74 LEU HD2 H 0.864 0.006 2 660 93 74 LEU HG H 1.734 0.006 1 661 93 74 LEU C C 174.415 0.166 1 662 93 74 LEU CA C 53.081 0.166 1 663 93 74 LEU CB C 43.233 0.166 1 664 93 74 LEU CD1 C 28.117 0.166 2 665 93 74 LEU CD2 C 25.354 0.166 2 666 93 74 LEU CG C 27.568 0.166 1 667 93 74 LEU N N 130.386 0.116 1 668 94 75 THR H H 8.063 0.006 1 669 94 75 THR HA H 4.491 0.006 1 670 94 75 THR HB H 4.183 0.006 1 671 94 75 THR HG2 H 1.189 0.006 1 672 94 75 THR C C 172.019 0.166 1 673 94 75 THR CA C 62.263 0.166 1 674 94 75 THR CB C 70.211 0.166 1 675 94 75 THR CG2 C 21.444 0.166 1 676 94 75 THR N N 118.118 0.116 1 677 95 76 PHE H H 9.188 0.006 1 678 95 76 PHE HA H 5.208 0.006 1 679 95 76 PHE HB2 H 2.697 0.006 2 680 95 76 PHE HB3 H 2.614 0.006 2 681 95 76 PHE C C 175.517 0.166 1 682 95 76 PHE CA C 55.639 0.166 1 683 95 76 PHE CB C 41.603 0.166 1 684 95 76 PHE N N 124.702 0.116 1 685 96 77 ASN H H 8.826 0.006 1 686 96 77 ASN HA H 4.813 0.006 1 687 96 77 ASN HB2 H 3.653 0.006 2 688 96 77 ASN HB3 H 2.992 0.006 2 689 96 77 ASN C C 177.628 0.166 1 690 96 77 ASN CA C 51.104 0.166 1 691 96 77 ASN CB C 38.698 0.166 1 692 96 77 ASN N N 118.446 0.116 1 693 97 78 SER HA H 4.255 0.006 1 694 97 78 SER HB2 H 4.081 0.006 2 695 97 78 SER HB3 H 3.977 0.006 2 696 97 78 SER C C 175.641 0.166 1 697 97 78 SER CA C 61.026 0.166 1 698 97 78 SER CB C 62.543 0.166 1 699 98 79 SER H H 7.730 0.006 1 700 98 79 SER HA H 4.663 0.006 1 701 98 79 SER HB2 H 4.067 0.006 2 702 98 79 SER HB3 H 3.885 0.006 2 703 98 79 SER C C 174.073 0.166 1 704 98 79 SER CA C 58.489 0.166 1 705 98 79 SER CB C 63.504 0.166 1 706 98 79 SER N N 116.755 0.116 1 707 99 80 GLY H H 8.336 0.006 1 708 99 80 GLY C C 172.846 0.166 1 709 99 80 GLY CA C 45.815 0.166 1 710 99 80 GLY N N 109.210 0.116 1 711 100 81 VAL H H 7.697 0.006 1 712 100 81 VAL HA H 4.250 0.006 1 713 100 81 VAL HB H 1.860 0.006 1 714 100 81 VAL HG1 H 0.781 0.006 2 715 100 81 VAL HG2 H 0.781 0.006 2 716 100 81 VAL C C 175.889 0.166 1 717 100 81 VAL CA C 61.959 0.166 1 718 100 81 VAL CB C 32.901 0.166 1 719 100 81 VAL CG1 C 21.505 0.166 2 720 100 81 VAL CG2 C 21.505 0.166 2 721 100 81 VAL N N 119.797 0.116 1 722 101 82 LEU H H 9.460 0.006 1 723 101 82 LEU HA H 3.748 0.006 1 724 101 82 LEU HB2 H 1.917 0.006 2 725 101 82 LEU HB3 H 1.168 0.006 2 726 101 82 LEU HD1 H 0.972 0.006 2 727 101 82 LEU HD2 H 0.203 0.006 2 728 101 82 LEU HG H 0.591 0.006 1 729 101 82 LEU C C 176.960 0.166 1 730 101 82 LEU CA C 55.854 0.166 1 731 101 82 LEU CB C 42.466 0.166 1 732 101 82 LEU CD1 C 26.765 0.166 2 733 101 82 LEU CD2 C 24.171 0.166 2 734 101 82 LEU CG C 26.373 0.166 1 735 101 82 LEU N N 129.131 0.116 1 736 102 83 THR H H 9.319 0.006 1 737 102 83 THR HA H 4.340 0.006 1 738 102 83 THR HB H 4.179 0.006 1 739 102 83 THR HG2 H 1.194 0.006 1 740 102 83 THR C C 174.822 0.166 1 741 102 83 THR CA C 62.250 0.166 1 742 102 83 THR CB C 70.057 0.166 1 743 102 83 THR CG2 C 21.976 0.166 1 744 102 83 THR N N 119.633 0.116 1 745 103 84 ASN H H 7.354 0.006 1 746 103 84 ASN HA H 4.826 0.006 1 747 103 84 ASN HB2 H 2.500 0.006 2 748 103 84 ASN HB3 H 2.498 0.006 2 749 103 84 ASN HD21 H 7.706 0.006 2 750 103 84 ASN HD22 H 6.920 0.006 2 751 103 84 ASN C C 171.677 0.166 1 752 103 84 ASN CA C 54.387 0.166 1 753 103 84 ASN CB C 42.568 0.166 1 754 103 84 ASN N N 118.111 0.116 1 755 103 84 ASN ND2 N 113.609 0.116 1 756 104 85 ILE H H 8.482 0.006 1 757 104 85 ILE HA H 4.181 0.006 1 758 104 85 ILE HB H 1.588 0.006 1 759 104 85 ILE HD1 H 0.694 0.006 1 760 104 85 ILE HG12 H 1.258 0.006 2 761 104 85 ILE HG13 H 0.651 0.006 2 762 104 85 ILE HG2 H 0.690 0.006 1 763 104 85 ILE C C 173.989 0.166 1 764 104 85 ILE CA C 61.103 0.166 1 765 104 85 ILE CB C 40.512 0.166 1 766 104 85 ILE CD1 C 14.191 0.166 1 767 104 85 ILE CG1 C 27.431 0.166 1 768 104 85 ILE CG2 C 17.558 0.166 1 769 104 85 ILE N N 124.331 0.116 1 770 105 86 ASP H H 8.577 0.006 1 771 105 86 ASP HA H 5.071 0.006 1 772 105 86 ASP HB2 H 2.747 0.006 2 773 105 86 ASP HB3 H 2.473 0.006 2 774 105 86 ASP C C 174.490 0.166 1 775 105 86 ASP CA C 53.336 0.166 1 776 105 86 ASP CB C 44.171 0.166 1 777 105 86 ASP N N 126.541 0.116 1 778 106 87 ASN H H 8.705 0.006 1 779 106 87 ASN HA H 5.416 0.006 1 780 106 87 ASN HB2 H 2.808 0.006 2 781 106 87 ASN HB3 H 2.630 0.006 2 782 106 87 ASN C C 174.246 0.166 1 783 106 87 ASN CA C 52.413 0.166 1 784 106 87 ASN CB C 39.905 0.166 1 785 106 87 ASN N N 123.558 0.116 1 786 107 88 LYS H H 8.399 0.006 1 787 107 88 LYS HA H 4.785 0.006 1 788 107 88 LYS HB2 H 1.845 0.006 2 789 107 88 LYS HB3 H 1.739 0.006 2 790 107 88 LYS HD2 H 1.745 0.006 2 791 107 88 LYS HD3 H 1.685 0.006 2 792 107 88 LYS HE2 H 3.010 0.006 2 793 107 88 LYS HE3 H 3.010 0.006 2 794 107 88 LYS HG2 H 1.427 0.006 2 795 107 88 LYS HG3 H 1.427 0.006 2 796 107 88 LYS C C 173.862 0.166 1 797 107 88 LYS CA C 54.070 0.166 1 798 107 88 LYS CB C 34.023 0.166 1 799 107 88 LYS CD C 29.024 0.166 1 800 107 88 LYS CE C 42.179 0.166 1 801 107 88 LYS CG C 24.399 0.166 1 802 107 88 LYS N N 122.554 0.116 1 803 108 89 PRO HA H 4.483 0.006 1 804 108 89 PRO HB2 H 2.282 0.006 2 805 108 89 PRO HB3 H 1.872 0.006 2 806 108 89 PRO HD2 H 3.810 0.006 2 807 108 89 PRO HD3 H 3.641 0.006 2 808 108 89 PRO HG2 H 2.036 0.006 2 809 108 89 PRO HG3 H 1.978 0.006 2 810 108 89 PRO C C 176.418 0.166 1 811 108 89 PRO CA C 63.051 0.166 1 812 108 89 PRO CB C 32.173 0.166 1 813 108 89 PRO CD C 50.813 0.166 1 814 108 89 PRO CG C 27.588 0.166 1 815 109 90 ALA H H 8.374 0.006 1 816 109 90 ALA HA H 4.326 0.006 1 817 109 90 ALA HB H 1.274 0.006 1 818 109 90 ALA C C 177.327 0.166 1 819 109 90 ALA CA C 52.153 0.166 1 820 109 90 ALA CB C 19.509 0.166 1 821 109 90 ALA N N 124.917 0.116 1 822 110 91 LEU H H 8.249 0.006 1 823 110 91 LEU HA H 4.366 0.006 1 824 110 91 LEU HB2 H 1.604 0.006 2 825 110 91 LEU HB3 H 1.603 0.006 2 826 110 91 LEU HD1 H 0.870 0.006 2 827 110 91 LEU HD2 H 0.823 0.006 2 828 110 91 LEU HG H 1.594 0.006 1 829 110 91 LEU C C 177.362 0.166 1 830 110 91 LEU CA C 54.948 0.166 1 831 110 91 LEU CB C 42.363 0.166 1 832 110 91 LEU CD1 C 24.955 0.166 2 833 110 91 LEU CD2 C 23.427 0.166 2 834 110 91 LEU CG C 26.838 0.166 1 835 110 91 LEU N N 121.686 0.116 1 836 111 92 SER H H 8.256 0.006 1 837 111 92 SER HA H 4.408 0.006 1 838 111 92 SER HB2 H 3.868 0.006 2 839 111 92 SER HB3 H 3.820 0.006 2 840 111 92 SER C C 174.939 0.166 1 841 111 92 SER CA C 58.454 0.166 1 842 111 92 SER CB C 63.950 0.166 1 843 111 92 SER N N 116.238 0.116 1 844 112 93 GLY H H 8.402 0.006 1 845 112 93 GLY C C 173.830 0.166 1 846 112 93 GLY CA C 45.451 0.166 1 847 112 93 GLY N N 110.467 0.116 1 848 113 94 ASN H H 8.290 0.006 1 849 113 94 ASN HA H 4.731 0.006 1 850 113 94 ASN HB2 H 2.834 0.006 2 851 113 94 ASN HB3 H 2.656 0.006 2 852 113 94 ASN C C 175.279 0.166 1 853 113 94 ASN CA C 53.253 0.166 1 854 113 94 ASN CB C 38.810 0.166 1 855 113 94 ASN N N 118.540 0.116 1 856 114 95 LEU H H 8.222 0.006 1 857 114 95 LEU HA H 4.254 0.006 1 858 114 95 LEU HB2 H 1.578 0.006 2 859 114 95 LEU HB3 H 1.501 0.006 2 860 114 95 LEU HD1 H 0.865 0.006 2 861 114 95 LEU HD2 H 0.786 0.006 2 862 114 95 LEU HG H 1.566 0.006 1 863 114 95 LEU C C 177.337 0.166 1 864 114 95 LEU CA C 55.412 0.166 1 865 114 95 LEU CB C 42.184 0.166 1 866 114 95 LEU CD1 C 25.039 0.166 2 867 114 95 LEU CD2 C 23.324 0.166 2 868 114 95 LEU CG C 26.838 0.166 1 869 114 95 LEU N N 122.232 0.116 1 870 115 96 GLU H H 8.274 0.006 1 871 115 96 GLU HA H 4.145 0.006 1 872 115 96 GLU HB2 H 1.893 0.006 2 873 115 96 GLU HB3 H 1.833 0.006 2 874 115 96 GLU HG2 H 2.173 0.006 2 875 115 96 GLU HG3 H 2.105 0.006 2 876 115 96 GLU C C 176.266 0.166 1 877 115 96 GLU CA C 56.802 0.166 1 878 115 96 GLU CB C 30.232 0.166 1 879 115 96 GLU CG C 36.221 0.166 1 880 115 96 GLU N N 120.680 0.116 1 stop_ save_