data_19367 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the complex formed by the region 2 of E. coli sigmaE and its cognate -10 non template element TGTCAAA ; _BMRB_accession_number 19367 _BMRB_flat_file_name bmr19367.str _Entry_type original _Submission_date 2013-07-16 _Accession_date 2013-07-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the complex formed by the region 2 of E. coli sigmaE and its cognate -10 non template element TGTCAAA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne Sebastien . . 2 Vorholt Julia A. . 3 Allain Frederic H-T . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 560 "13C chemical shifts" 317 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2014-02-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19366 'NMR structure of region 2 of E. coli sigmaE' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for -10 promoter element melting by environmentally induced sigma factors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24531660 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne Sebastien . . 2 Marsh May E. . 3 Capitani Guido . . 4 Vorholt Julia A. . 5 Allain 'Frederic H-T' . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 21 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 269 _Page_last 276 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex formed by the region 2 of E. coli sigmaE and its cognate -10 non template element TGTCAAA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'region 2 of E. coli sigmaE' $entity_1 'non template strand' $entity_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11024.694 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MSEQLTDQVLVERVQKGDQK AFNLLVVRYQHKVASLVSRY VPSGDVPDVVQEAFIKAYRA LDSFRGDSAFYTWLYRIAVN TAKNYLVAQGRRLELV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 GLN 5 LEU 6 THR 7 ASP 8 GLN 9 VAL 10 LEU 11 VAL 12 GLU 13 ARG 14 VAL 15 GLN 16 LYS 17 GLY 18 ASP 19 GLN 20 LYS 21 ALA 22 PHE 23 ASN 24 LEU 25 LEU 26 VAL 27 VAL 28 ARG 29 TYR 30 GLN 31 HIS 32 LYS 33 VAL 34 ALA 35 SER 36 LEU 37 VAL 38 SER 39 ARG 40 TYR 41 VAL 42 PRO 43 SER 44 GLY 45 ASP 46 VAL 47 PRO 48 ASP 49 VAL 50 VAL 51 GLN 52 GLU 53 ALA 54 PHE 55 ILE 56 LYS 57 ALA 58 TYR 59 ARG 60 ALA 61 LEU 62 ASP 63 SER 64 PHE 65 ARG 66 GLY 67 ASP 68 SER 69 ALA 70 PHE 71 TYR 72 THR 73 TRP 74 LEU 75 TYR 76 ARG 77 ILE 78 ALA 79 VAL 80 ASN 81 THR 82 ALA 83 LYS 84 ASN 85 TYR 86 LEU 87 VAL 88 ALA 89 GLN 90 GLY 91 ARG 92 ARG 93 LEU 94 GLU 95 LEU 96 VAL 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 BMRB 19366 entity 100.00 106 100.00 100.00 1.05e-61 PDB 1OR7 "Crystal Structure Of Escherichia Coli Sigmae With The Cytoplasmic Domain Of Its Anti-Sigma Rsea" 95.83 194 100.00 100.00 1.62e-58 PDB 2MAO "Nmr Structure Of Region 2 Of E. Coli Sigmae" 100.00 106 100.00 100.00 1.05e-61 PDB 2MAP "Solution Structure Of The Complex Formed By The Region 2 Of E. Coli Sigmae And Its Cognate -10 Promoter Element Non Template St" 100.00 96 100.00 100.00 1.09e-61 PDB 4LUP "Crystal Structure Of The Complex Formed By Region Of E. Coli Sigmae Bound To Its -10 Element Non Template Strand" 100.00 106 100.00 100.00 1.05e-61 DBJ BAA10920 "RNA polymerase sigma E [Escherichia coli K-12]" 95.83 202 100.00 100.00 2.92e-58 DBJ BAB36862 "RNA polymerase sigma-E factor [Escherichia coli O157:H7 str. Sakai]" 95.83 191 100.00 100.00 1.29e-58 DBJ BAE76749 "RNA polymerase, sigma 24 (sigma E) factor [Escherichia coli str. K12 substr. W3110]" 95.83 191 100.00 100.00 1.29e-58 DBJ BAG78385 "RNA polymerase sigma-E factor [Escherichia coli SE11]" 95.83 191 100.00 100.00 1.29e-58 DBJ BAI26818 "RNA polymerase, sigma 24 factor [Escherichia coli O26:H11 str. 11368]" 95.83 191 100.00 100.00 1.29e-58 EMBL CAD02789 "RNA polymerase sigma-E factor (sigma-24) [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 95.83 191 98.91 100.00 3.69e-58 EMBL CAP77019 "RNA polymerase sigma-E factor [Escherichia coli LF82]" 95.83 191 100.00 100.00 1.29e-58 EMBL CAQ32948 "RNA polymerase, sigma 24 (sigma E) factor, subunit of RNA polymerase sigma 24 [Escherichia coli BL21(DE3)]" 95.83 191 100.00 100.00 1.29e-58 EMBL CAQ88049 "RNA polymerase, sigma 24 (sigma E) factor [Escherichia fergusonii ATCC 35469]" 95.83 191 98.91 98.91 9.79e-58 EMBL CAQ99523 "RNA polymerase, sigma 24 (sigma E) factor [Escherichia coli IAI1]" 95.83 191 100.00 100.00 1.29e-58 GB AAA57186 "sigma factor [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.83 191 98.91 100.00 3.69e-58 GB AAC45314 "RpoE [Escherichia coli str. K-12 substr. W3110]" 95.83 191 100.00 100.00 1.29e-58 GB AAC75626 "RNA polymerase sigma E factor [Escherichia coli str. K-12 substr. MG1655]" 95.83 191 100.00 100.00 1.29e-58 GB AAG57689 "RNA polymerase, sigma-E factor; heat shock and oxidative stress [Escherichia coli O157:H7 str. EDL933]" 95.83 191 100.00 100.00 1.29e-58 GB AAL21534 "sigma E (sigma 24) factor of RNA polymerase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 95.83 191 98.91 100.00 3.69e-58 PIR AI0829 "RNA polymerase sigma-E factor (sigma-24) [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 95.83 191 98.91 100.00 3.69e-58 REF NP_311466 "RNA polymerase sigma factor RpoE [Escherichia coli O157:H7 str. Sakai]" 95.83 191 100.00 100.00 1.29e-58 REF NP_417068 "RNA polymerase sigma E factor [Escherichia coli str. K-12 substr. MG1655]" 95.83 191 100.00 100.00 1.29e-58 REF NP_457116 "RNA polymerase sigma-E factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 95.83 191 98.91 100.00 3.69e-58 REF NP_461575 "ECF RNA polymerase sigma factor RpoE [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 95.83 191 98.91 100.00 3.69e-58 REF NP_708425 "RNA polymerase sigma factor RpoE [Shigella flexneri 2a str. 301]" 95.83 191 100.00 100.00 1.29e-58 SP D0ZSY9 "RecName: Full=ECF RNA polymerase sigma-E factor; AltName: Full=RNA polymerase sigma-E factor" 95.83 191 98.91 100.00 3.69e-58 SP P0A2F0 "RecName: Full=ECF RNA polymerase sigma-E factor; AltName: Full=RNA polymerase sigma-E factor; AltName: Full=Sigma-24" 95.83 191 98.91 100.00 3.69e-58 SP P0A2F1 "RecName: Full=ECF RNA polymerase sigma-E factor; AltName: Full=RNA polymerase sigma-E factor; AltName: Full=Sigma-24" 95.83 191 98.91 100.00 3.69e-58 SP P0AGB6 "RecName: Full=ECF RNA polymerase sigma-E factor; AltName: Full=RNA polymerase sigma-E factor; AltName: Full=Sigma-24" 95.83 191 100.00 100.00 1.29e-58 SP P0AGB7 "RecName: Full=ECF RNA polymerase sigma-E factor; AltName: Full=RNA polymerase sigma-E factor; AltName: Full=Sigma-24" 95.83 191 100.00 100.00 1.29e-58 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_2 _Molecular_mass 11024.694 _Mol_thiol_state . _Details . _Residue_count 7 _Mol_residue_sequence TGTCAAA loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DT 4 DC 5 DA 6 DA 7 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 'E. coli' 562 Bacteria . Escherichia coli . $entity_2 'E. coli' 562 Bacteria . Escherichia coli 'Synthetic oligonucleotide' 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_1 'recombinant technology' . Escherichia coli BL21DE3 pET26BII 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_1 0.8 mM '[U-100% 13C; U-100% 15N]' $entity_2 0.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaPO4 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-100% 13C; U-100% 15N]' $entity_2 0.8 mM 'natural abundance' D2O 100 % 'natural abundance' NaPO4 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'cryo probbed' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'cryo probbed' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'cryo probbed' 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_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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-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_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_NOESY_1H-1H_F1F2F_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY 1H-1H F1F2F' _Sample_label $sample_2 save_ save_2D_NOESY_1H-1H_F2F_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY 1H-1H F2F' _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' 0.07 . M pH 6.5 . 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 water C 13 protons ppm 4.7 internal direct . . . 1.0 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal direct . . . 1.0 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' '2D 1H-13C HSQC aromatic' 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 'region 2 of E. coli sigmaE' _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 4 4 GLN H H 8.500 0.020 1 2 4 4 GLN HA H 4.307 0.020 1 3 4 4 GLN HB2 H 2.013 0.020 2 4 4 4 GLN HB3 H 1.932 0.020 2 5 4 4 GLN HG2 H 2.329 0.020 1 6 4 4 GLN HG3 H 2.329 0.020 1 7 4 4 GLN HE21 H 7.435 0.020 1 8 4 4 GLN HE22 H 6.803 0.020 1 9 4 4 GLN CA C 55.724 0.3 1 10 4 4 GLN CB C 29.297 0.3 1 11 4 4 GLN CG C 33.588 0.3 1 12 4 4 GLN N N 121.848 0.3 1 13 4 4 GLN NE2 N 112.407 0.3 1 14 5 5 LEU H H 8.565 0.020 1 15 5 5 LEU HA H 4.548 0.020 1 16 5 5 LEU HB2 H 1.670 0.020 2 17 5 5 LEU HB3 H 1.319 0.020 2 18 5 5 LEU HG H 1.598 0.020 1 19 5 5 LEU HD1 H 0.823 0.020 1 20 5 5 LEU HD2 H 0.852 0.020 1 21 5 5 LEU CA C 53.785 0.3 1 22 5 5 LEU CB C 41.886 0.3 1 23 5 5 LEU CG C 26.742 0.3 1 24 5 5 LEU CD1 C 23.370 0.3 1 25 5 5 LEU CD2 C 25.601 0.3 1 26 5 5 LEU N N 124.347 0.3 1 27 6 6 THR H H 7.950 0.020 1 28 6 6 THR HA H 4.353 0.020 1 29 6 6 THR HB H 4.790 0.020 1 30 6 6 THR HG2 H 1.381 0.020 1 31 6 6 THR CA C 61.195 0.3 1 32 6 6 THR CB C 70.541 0.3 1 33 6 6 THR CG2 C 22.284 0.3 1 34 6 6 THR N N 114.442 0.3 1 35 7 7 ASP H H 9.008 0.020 1 36 7 7 ASP HA H 4.197 0.020 1 37 7 7 ASP HB2 H 2.958 0.020 2 38 7 7 ASP HB3 H 2.590 0.020 2 39 7 7 ASP CA C 57.820 0.3 1 40 7 7 ASP CB C 39.621 0.3 1 41 7 7 ASP N N 120.959 0.3 1 42 8 8 GLN H H 8.561 0.020 1 43 8 8 GLN HA H 4.012 0.020 1 44 8 8 GLN HB2 H 2.206 0.020 2 45 8 8 GLN HB3 H 2.025 0.020 2 46 8 8 GLN HG2 H 2.540 0.020 1 47 8 8 GLN HG3 H 2.540 0.020 1 48 8 8 GLN HE21 H 6.810 0.020 1 49 8 8 GLN HE22 H 7.693 0.020 1 50 8 8 GLN CA C 59.746 0.3 1 51 8 8 GLN CB C 28.188 0.3 1 52 8 8 GLN CG C 33.882 0.3 1 53 8 8 GLN N N 116.649 0.3 1 54 8 8 GLN NE2 N 111.754 0.3 1 55 9 9 VAL H H 7.450 0.020 1 56 9 9 VAL HA H 3.760 0.020 1 57 9 9 VAL HB H 2.162 0.020 1 58 9 9 VAL HG1 H 1.099 0.020 1 59 9 9 VAL HG2 H 0.956 0.020 1 60 9 9 VAL CA C 66.108 0.3 1 61 9 9 VAL CB C 31.558 0.3 1 62 9 9 VAL CG1 C 21.629 0.3 1 63 9 9 VAL CG2 C 21.343 0.3 1 64 9 9 VAL N N 120.579 0.3 1 65 10 10 LEU H H 7.865 0.020 1 66 10 10 LEU HA H 3.917 0.020 1 67 10 10 LEU HB2 H 2.006 0.020 1 68 10 10 LEU HB3 H 2.006 0.020 1 69 10 10 LEU HG H 1.717 0.020 1 70 10 10 LEU HD1 H 0.891 0.020 1 71 10 10 LEU HD2 H 0.732 0.020 1 72 10 10 LEU CA C 58.415 0.3 1 73 10 10 LEU CB C 41.299 0.3 1 74 10 10 LEU CG C 26.808 0.3 1 75 10 10 LEU CD1 C 23.711 0.3 1 76 10 10 LEU CD2 C 25.168 0.3 1 77 10 10 LEU N N 119.806 0.3 1 78 11 11 VAL H H 8.734 0.020 1 79 11 11 VAL HA H 3.280 0.020 1 80 11 11 VAL HB H 2.192 0.020 1 81 11 11 VAL HG1 H 0.969 0.020 1 82 11 11 VAL HG2 H 0.812 0.020 1 83 11 11 VAL CA C 67.631 0.3 1 84 11 11 VAL CB C 31.723 0.3 1 85 11 11 VAL CG1 C 21.331 0.3 1 86 11 11 VAL CG2 C 24.321 0.3 1 87 11 11 VAL N N 119.041 0.3 1 88 12 12 GLU H H 7.802 0.020 1 89 12 12 GLU HA H 4.110 0.020 1 90 12 12 GLU HB2 H 2.229 0.020 1 91 12 12 GLU HB3 H 2.229 0.020 1 92 12 12 GLU HG2 H 2.472 0.020 2 93 12 12 GLU HG3 H 2.224 0.020 2 94 12 12 GLU CA C 59.514 0.3 1 95 12 12 GLU CB C 28.603 0.3 1 96 12 12 GLU CG C 36.622 0.3 1 97 12 12 GLU N N 119.018 0.3 1 98 13 13 ARG H H 8.107 0.020 1 99 13 13 ARG HA H 4.011 0.020 1 100 13 13 ARG HB2 H 1.751 0.020 2 101 13 13 ARG HB3 H 2.140 0.020 2 102 13 13 ARG HG2 H 2.008 0.020 1 103 13 13 ARG HG3 H 2.008 0.020 1 104 13 13 ARG HD2 H 3.067 0.020 1 105 13 13 ARG HD3 H 3.067 0.020 1 106 13 13 ARG CA C 60.016 0.3 1 107 13 13 ARG CB C 27.737 0.3 1 108 13 13 ARG CG C 29.982 0.3 1 109 13 13 ARG CD C 44.190 0.3 1 110 13 13 ARG N N 117.242 0.3 1 111 14 14 VAL H H 8.435 0.020 1 112 14 14 VAL HA H 3.767 0.020 1 113 14 14 VAL HB H 2.307 0.020 1 114 14 14 VAL HG1 H 1.077 0.020 1 115 14 14 VAL HG2 H 1.319 0.020 1 116 14 14 VAL CA C 66.462 0.3 1 117 14 14 VAL CB C 31.616 0.3 1 118 14 14 VAL CG1 C 23.486 0.3 1 119 14 14 VAL CG2 C 23.907 0.3 1 120 14 14 VAL N N 121.430 0.3 1 121 15 15 GLN H H 8.670 0.020 1 122 15 15 GLN HA H 4.088 0.020 1 123 15 15 GLN HB2 H 2.472 0.020 2 124 15 15 GLN HB3 H 1.999 0.020 2 125 15 15 GLN HG2 H 2.659 0.020 2 126 15 15 GLN HG3 H 2.170 0.020 2 127 15 15 GLN HE21 H 7.467 0.020 1 128 15 15 GLN HE22 H 6.658 0.020 1 129 15 15 GLN CA C 58.628 0.3 1 130 15 15 GLN CB C 27.995 0.3 1 131 15 15 GLN CG C 34.625 0.3 1 132 15 15 GLN N N 120.667 0.3 1 133 15 15 GLN NE2 N 109.523 0.3 1 134 16 16 LYS H H 7.700 0.020 1 135 16 16 LYS HA H 4.374 0.020 1 136 16 16 LYS HB2 H 1.884 0.020 2 137 16 16 LYS HB3 H 2.137 0.020 2 138 16 16 LYS HG2 H 1.677 0.020 2 139 16 16 LYS HG3 H 1.496 0.020 1 140 16 16 LYS HD2 H 1.649 0.020 2 141 16 16 LYS HD3 H 1.687 0.020 2 142 16 16 LYS HE2 H 2.979 0.020 1 143 16 16 LYS HE3 H 2.979 0.020 1 144 16 16 LYS CA C 56.278 0.3 1 145 16 16 LYS CB C 32.299 0.3 1 146 16 16 LYS CG C 25.704 0.3 1 147 16 16 LYS CD C 29.044 0.3 1 148 16 16 LYS CE C 42.432 0.3 1 149 16 16 LYS N N 116.797 0.3 1 150 17 17 GLY H H 7.927 0.020 1 151 17 17 GLY HA2 H 4.478 0.020 2 152 17 17 GLY HA3 H 3.766 0.020 2 153 17 17 GLY CA C 45.608 0.3 1 154 17 17 GLY N N 107.001 0.3 1 155 18 18 ASP H H 8.255 0.020 1 156 18 18 ASP HA H 4.769 0.020 1 157 18 18 ASP HB2 H 2.730 0.020 2 158 18 18 ASP HB3 H 2.457 0.020 2 159 18 18 ASP CA C 52.999 0.3 1 160 18 18 ASP CB C 40.814 0.3 1 161 18 18 ASP N N 121.666 0.3 1 162 19 19 GLN H H 8.392 0.020 1 163 19 19 GLN HA H 4.150 0.020 1 164 19 19 GLN HB2 H 2.245 0.020 2 165 19 19 GLN HB3 H 2.121 0.020 2 166 19 19 GLN HG2 H 2.473 0.020 1 167 19 19 GLN HG3 H 2.473 0.020 1 168 19 19 GLN HE21 H 6.788 0.020 1 169 19 19 GLN HE22 H 7.436 0.020 1 170 19 19 GLN CA C 58.922 0.3 1 171 19 19 GLN CB C 28.759 0.3 1 172 19 19 GLN CG C 33.986 0.3 1 173 19 19 GLN N N 124.874 0.3 1 174 19 19 GLN NE2 N 111.333 0.3 1 175 20 20 LYS H H 8.348 0.020 1 176 20 20 LYS HA H 4.118 0.020 1 177 20 20 LYS HB2 H 1.978 0.020 2 178 20 20 LYS HB3 H 1.862 0.020 2 179 20 20 LYS HG2 H 1.544 0.020 2 180 20 20 LYS HG3 H 1.452 0.020 2 181 20 20 LYS HD2 H 1.692 0.020 1 182 20 20 LYS HD3 H 1.692 0.020 1 183 20 20 LYS HE2 H 2.993 0.020 1 184 20 20 LYS HE3 H 2.993 0.020 1 185 20 20 LYS CA C 58.642 0.3 1 186 20 20 LYS CB C 31.678 0.3 1 187 20 20 LYS CG C 25.329 0.3 1 188 20 20 LYS CD C 28.946 0.3 1 189 20 20 LYS CE C 42.104 0.3 1 190 20 20 LYS N N 119.006 0.3 1 191 21 21 ALA H H 7.500 0.020 1 192 21 21 ALA HA H 4.010 0.020 1 193 21 21 ALA HB H 1.459 0.020 1 194 21 21 ALA CA C 54.485 0.3 1 195 21 21 ALA CB C 18.634 0.3 1 196 21 21 ALA N N 121.687 0.3 1 197 22 22 PHE H H 7.810 0.020 1 198 22 22 PHE HA H 3.994 0.020 1 199 22 22 PHE HB2 H 3.292 0.020 2 200 22 22 PHE HB3 H 3.092 0.020 2 201 22 22 PHE HD1 H 7.164 0.020 1 202 22 22 PHE HD2 H 7.164 0.020 1 203 22 22 PHE HE1 H 7.328 0.020 1 204 22 22 PHE HE2 H 7.328 0.020 1 205 22 22 PHE HZ H 7.734 0.020 1 206 22 22 PHE CA C 61.907 0.3 1 207 22 22 PHE CB C 38.571 0.3 1 208 22 22 PHE CD1 C 132.371 0.3 1 209 22 22 PHE CE1 C 130.968 0.3 1 210 22 22 PHE CZ C 129.826 0.3 1 211 22 22 PHE N N 117.219 0.3 1 212 23 23 ASN H H 7.711 0.020 1 213 23 23 ASN HA H 4.163 0.020 1 214 23 23 ASN HB2 H 2.836 0.020 2 215 23 23 ASN HB3 H 2.722 0.020 2 216 23 23 ASN HD21 H 7.543 0.020 1 217 23 23 ASN HD22 H 6.939 0.020 1 218 23 23 ASN CA C 56.264 0.3 1 219 23 23 ASN CB C 38.131 0.3 1 220 23 23 ASN N N 115.600 0.3 1 221 23 23 ASN ND2 N 111.925 0.3 1 222 24 24 LEU H H 7.344 0.020 1 223 24 24 LEU HA H 3.999 0.020 1 224 24 24 LEU HB2 H 2.019 0.020 2 225 24 24 LEU HB3 H 1.344 0.020 2 226 24 24 LEU HG H 1.690 0.020 1 227 24 24 LEU HD1 H 0.809 0.020 1 228 24 24 LEU HD2 H 0.875 0.020 1 229 24 24 LEU CA C 57.811 0.3 1 230 24 24 LEU CB C 41.367 0.3 1 231 24 24 LEU CG C 27.430 0.3 1 232 24 24 LEU CD1 C 23.120 0.3 1 233 24 24 LEU CD2 C 25.080 0.3 1 234 24 24 LEU N N 117.605 0.3 1 235 25 25 LEU H H 7.036 0.020 1 236 25 25 LEU HA H 3.938 0.020 1 237 25 25 LEU HB2 H 1.733 0.020 2 238 25 25 LEU HB3 H 1.108 0.020 2 239 25 25 LEU HG H 1.489 0.020 1 240 25 25 LEU HD1 H 0.640 0.020 1 241 25 25 LEU HD2 H 0.366 0.020 1 242 25 25 LEU CA C 57.863 0.3 1 243 25 25 LEU CB C 41.479 0.3 1 244 25 25 LEU CG C 26.400 0.3 1 245 25 25 LEU CD1 C 23.352 0.3 1 246 25 25 LEU CD2 C 24.566 0.3 1 247 25 25 LEU N N 120.426 0.3 1 248 26 26 VAL H H 7.369 0.020 1 249 26 26 VAL HA H 2.857 0.020 1 250 26 26 VAL HB H 1.769 0.020 1 251 26 26 VAL HG1 H 0.154 0.020 1 252 26 26 VAL HG2 H 0.164 0.020 1 253 26 26 VAL CA C 65.821 0.3 1 254 26 26 VAL CB C 30.816 0.3 1 255 26 26 VAL CG1 C 20.410 0.3 1 256 26 26 VAL CG2 C 22.132 0.3 1 257 26 26 VAL N N 119.676 0.3 1 258 27 27 VAL H H 7.816 0.020 1 259 27 27 VAL HA H 3.542 0.020 1 260 27 27 VAL HB H 1.959 0.020 1 261 27 27 VAL HG1 H 0.875 0.020 1 262 27 27 VAL HG2 H 0.959 0.020 1 263 27 27 VAL CA C 65.837 0.3 1 264 27 27 VAL CB C 31.728 0.3 1 265 27 27 VAL CG1 C 21.151 0.3 1 266 27 27 VAL CG2 C 22.383 0.3 1 267 27 27 VAL N N 117.098 0.3 1 268 28 28 ARG H H 7.491 0.020 1 269 28 28 ARG HA H 3.838 0.020 1 270 28 28 ARG HB2 H 1.827 0.020 2 271 28 28 ARG HB3 H 1.482 0.020 2 272 28 28 ARG HG2 H 1.322 0.020 2 273 28 28 ARG HG3 H 1.145 0.020 2 274 28 28 ARG HD2 H 3.169 0.020 2 275 28 28 ARG HD3 H 2.809 0.020 2 276 28 28 ARG CA C 59.356 0.3 1 277 28 28 ARG CB C 31.069 0.3 1 278 28 28 ARG CG C 25.986 0.3 1 279 28 28 ARG CD C 44.122 0.3 1 280 28 28 ARG N N 118.592 0.3 1 281 29 29 TYR H H 7.675 0.020 1 282 29 29 TYR HA H 4.945 0.020 1 283 29 29 TYR HB2 H 3.558 0.020 2 284 29 29 TYR HB3 H 2.879 0.020 2 285 29 29 TYR HD1 H 7.186 0.020 1 286 29 29 TYR HD2 H 7.186 0.020 1 287 29 29 TYR HE1 H 6.807 0.020 1 288 29 29 TYR HE2 H 6.807 0.020 1 289 29 29 TYR CA C 60.438 0.3 1 290 29 29 TYR CB C 40.619 0.3 1 291 29 29 TYR CD1 C 132.841 0.3 1 292 29 29 TYR CE1 C 118.165 0.3 1 293 29 29 TYR N N 112.635 0.3 1 294 30 30 GLN H H 9.056 0.020 1 295 30 30 GLN HA H 4.119 0.020 1 296 30 30 GLN HB2 H 2.197 0.020 2 297 30 30 GLN HB3 H 2.044 0.020 2 298 30 30 GLN HG2 H 2.333 0.020 1 299 30 30 GLN HG3 H 2.333 0.020 1 300 30 30 GLN HE21 H 7.200 0.020 1 301 30 30 GLN HE22 H 6.640 0.020 1 302 30 30 GLN CA C 61.409 0.3 1 303 30 30 GLN CB C 26.933 0.3 1 304 30 30 GLN CG C 32.488 0.3 1 305 30 30 GLN N N 123.043 0.3 1 306 30 30 GLN NE2 N 109.627 0.3 1 307 31 31 HIS H H 8.616 0.020 1 308 31 31 HIS HA H 4.435 0.020 1 309 31 31 HIS HB2 H 3.124 0.020 1 310 31 31 HIS HB3 H 3.124 0.020 1 311 31 31 HIS CA C 59.580 0.3 1 312 31 31 HIS CB C 29.396 0.3 1 313 31 31 HIS N N 118.704 0.3 1 314 32 32 LYS H H 7.848 0.020 1 315 32 32 LYS HA H 4.029 0.020 1 316 32 32 LYS HB2 H 2.226 0.020 2 317 32 32 LYS HB3 H 1.985 0.020 2 318 32 32 LYS HG2 H 1.557 0.020 2 319 32 32 LYS HG3 H 1.488 0.020 2 320 32 32 LYS HD2 H 1.556 0.020 2 321 32 32 LYS HD3 H 1.486 0.020 2 322 32 32 LYS HE2 H 2.903 0.020 1 323 32 32 LYS HE3 H 2.903 0.020 1 324 32 32 LYS CA C 59.869 0.3 1 325 32 32 LYS CB C 32.580 0.3 1 326 32 32 LYS CG C 26.127 0.3 1 327 32 32 LYS CD C 29.727 0.3 1 328 32 32 LYS CE C 41.947 0.3 1 329 32 32 LYS N N 122.594 0.3 1 330 33 33 VAL H H 8.653 0.020 1 331 33 33 VAL HA H 3.480 0.020 1 332 33 33 VAL HB H 2.090 0.020 1 333 33 33 VAL HG1 H 0.860 0.020 1 334 33 33 VAL HG2 H 0.593 0.020 1 335 33 33 VAL CA C 66.671 0.3 1 336 33 33 VAL CB C 31.142 0.3 1 337 33 33 VAL CG1 C 24.056 0.3 1 338 33 33 VAL CG2 C 22.323 0.3 1 339 33 33 VAL N N 119.621 0.3 1 340 34 34 ALA H H 8.498 0.020 1 341 34 34 ALA HA H 3.736 0.020 1 342 34 34 ALA HB H 1.421 0.020 1 343 34 34 ALA CA C 55.762 0.3 1 344 34 34 ALA CB C 17.681 0.3 1 345 34 34 ALA N N 122.622 0.3 1 346 35 35 SER H H 7.897 0.020 1 347 35 35 SER HA H 4.040 0.020 1 348 35 35 SER HB2 H 3.862 0.020 2 349 35 35 SER HB3 H 3.912 0.020 2 350 35 35 SER CA C 61.765 0.3 1 351 35 35 SER CB C 62.766 0.3 1 352 35 35 SER N N 113.674 0.3 1 353 36 36 LEU H H 7.494 0.020 1 354 36 36 LEU HA H 3.992 0.020 1 355 36 36 LEU HB2 H 1.685 0.020 2 356 36 36 LEU HB3 H 1.408 0.020 2 357 36 36 LEU HG H 1.055 0.020 1 358 36 36 LEU HD1 H 0.328 0.020 1 359 36 36 LEU HD2 H 0.009 0.020 1 360 36 36 LEU CA C 57.863 0.3 1 361 36 36 LEU CB C 42.718 0.3 1 362 36 36 LEU CG C 26.535 0.3 1 363 36 36 LEU CD1 C 23.483 0.3 1 364 36 36 LEU CD2 C 25.126 0.3 1 365 36 36 LEU N N 123.203 0.3 1 366 37 37 VAL H H 8.530 0.020 1 367 37 37 VAL HA H 3.627 0.020 1 368 37 37 VAL HB H 2.080 0.020 1 369 37 37 VAL HG1 H 0.839 0.020 1 370 37 37 VAL HG2 H 0.795 0.020 1 371 37 37 VAL CA C 65.879 0.3 1 372 37 37 VAL CB C 31.214 0.3 1 373 37 37 VAL CG1 C 22.238 0.3 1 374 37 37 VAL CG2 C 22.574 0.3 1 375 37 37 VAL N N 114.122 0.3 1 376 38 38 SER H H 8.136 0.020 1 377 38 38 SER HA H 4.276 0.020 1 378 38 38 SER HB2 H 3.998 0.020 2 379 38 38 SER HB3 H 4.057 0.020 2 380 38 38 SER CA C 60.898 0.3 1 381 38 38 SER CB C 63.143 0.3 1 382 38 38 SER N N 116.259 0.3 1 383 39 39 ARG H H 7.310 0.020 1 384 39 39 ARG HA H 3.995 0.020 1 385 39 39 ARG HB2 H 1.471 0.020 2 386 39 39 ARG HB3 H 1.349 0.020 2 387 39 39 ARG HG2 H 1.598 0.020 2 388 39 39 ARG HG3 H 1.365 0.020 2 389 39 39 ARG HD2 H 2.975 0.020 1 390 39 39 ARG HD3 H 2.975 0.020 1 391 39 39 ARG CA C 57.640 0.3 1 392 39 39 ARG CB C 29.719 0.3 1 393 39 39 ARG CG C 26.976 0.3 1 394 39 39 ARG CD C 43.622 0.3 1 395 39 39 ARG N N 119.029 0.3 1 396 40 40 TYR H H 7.786 0.020 1 397 40 40 TYR HA H 4.472 0.020 1 398 40 40 TYR HB2 H 3.032 0.020 2 399 40 40 TYR HB3 H 2.676 0.020 2 400 40 40 TYR HD1 H 7.037 0.020 1 401 40 40 TYR HD2 H 7.037 0.020 1 402 40 40 TYR HE1 H 6.563 0.020 1 403 40 40 TYR HE2 H 6.563 0.020 1 404 40 40 TYR CA C 59.298 0.3 1 405 40 40 TYR CB C 42.809 0.3 1 406 40 40 TYR CD1 C 133.203 0.3 1 407 40 40 TYR CE1 C 118.021 0.3 1 408 40 40 TYR N N 114.123 0.3 1 409 41 41 VAL H H 7.388 0.020 1 410 41 41 VAL HA H 4.853 0.020 1 411 41 41 VAL HB H 2.053 0.020 1 412 41 41 VAL HG1 H 0.808 0.020 1 413 41 41 VAL HG2 H 0.633 0.020 1 414 41 41 VAL CA C 57.942 0.3 1 415 41 41 VAL CB C 33.171 0.3 1 416 41 41 VAL CG1 C 21.759 0.3 1 417 41 41 VAL CG2 C 19.720 0.3 1 418 41 41 VAL N N 112.721 0.3 1 419 42 42 PRO HA H 4.415 0.020 1 420 42 42 PRO HB2 H 2.396 0.020 2 421 42 42 PRO HB3 H 1.981 0.020 2 422 42 42 PRO HG2 H 2.124 0.020 1 423 42 42 PRO HG3 H 2.124 0.020 1 424 42 42 PRO HD2 H 3.825 0.020 2 425 42 42 PRO HD3 H 3.629 0.020 2 426 42 42 PRO CA C 62.645 0.3 1 427 42 42 PRO CB C 32.603 0.3 1 428 42 42 PRO CG C 28.043 0.3 1 429 42 42 PRO CD C 51.013 0.3 1 430 43 43 SER H H 8.602 0.020 1 431 43 43 SER HA H 4.009 0.020 1 432 43 43 SER HB2 H 3.905 0.020 2 433 43 43 SER HB3 H 3.866 0.020 2 434 43 43 SER CA C 62.098 0.3 1 435 43 43 SER CB C 62.862 0.3 1 436 43 43 SER N N 116.784 0.3 1 437 44 44 GLY H H 8.812 0.020 1 438 44 44 GLY HA2 H 3.868 0.020 2 439 44 44 GLY HA3 H 3.832 0.020 2 440 44 44 GLY CA C 46.503 0.3 1 441 44 44 GLY N N 107.756 0.3 1 442 45 45 ASP H H 7.764 0.020 1 443 45 45 ASP HA H 4.875 0.020 1 444 45 45 ASP HB2 H 2.662 0.020 2 445 45 45 ASP HB3 H 2.348 0.020 2 446 45 45 ASP CA C 54.770 0.3 1 447 45 45 ASP CB C 42.593 0.3 1 448 45 45 ASP N N 117.822 0.3 1 449 46 46 VAL H H 7.148 0.020 1 450 46 46 VAL HA H 3.233 0.020 1 451 46 46 VAL HB H 2.308 0.020 1 452 46 46 VAL HG1 H 0.808 0.020 1 453 46 46 VAL HG2 H 0.644 0.020 1 454 46 46 VAL CA C 68.546 0.3 1 455 46 46 VAL CB C 29.851 0.3 1 456 46 46 VAL CG1 C 21.392 0.3 1 457 46 46 VAL CG2 C 19.696 0.3 1 458 46 46 VAL N N 119.385 0.3 1 459 47 47 PRO HA H 4.113 0.020 1 460 47 47 PRO HB2 H 1.883 0.020 2 461 47 47 PRO HB3 H 2.101 0.020 2 462 47 47 PRO HG2 H 2.263 0.020 2 463 47 47 PRO HG3 H 1.852 0.020 2 464 47 47 PRO HD2 H 3.686 0.020 2 465 47 47 PRO HD3 H 3.532 0.020 2 466 47 47 PRO CA C 66.527 0.3 1 467 47 47 PRO CB C 28.496 0.3 1 468 47 47 PRO CG C 30.781 0.3 1 469 47 47 PRO CD C 49.382 0.3 1 470 48 48 ASP H H 7.473 0.020 1 471 48 48 ASP HA H 4.384 0.020 1 472 48 48 ASP HB2 H 2.683 0.020 2 473 48 48 ASP HB3 H 2.664 0.020 2 474 48 48 ASP CA C 57.268 0.3 1 475 48 48 ASP CB C 40.657 0.3 1 476 48 48 ASP N N 116.654 0.3 1 477 49 49 VAL H H 7.600 0.020 1 478 49 49 VAL HA H 3.364 0.020 1 479 49 49 VAL HB H 1.758 0.020 1 480 49 49 VAL HG1 H 0.598 0.020 1 481 49 49 VAL HG2 H 0.297 0.020 1 482 49 49 VAL CA C 66.354 0.3 1 483 49 49 VAL CB C 30.961 0.3 1 484 49 49 VAL CG1 C 22.263 0.3 1 485 49 49 VAL CG2 C 22.765 0.3 1 486 49 49 VAL N N 121.848 0.3 1 487 50 50 VAL H H 8.567 0.020 1 488 50 50 VAL HA H 3.176 0.020 1 489 50 50 VAL HB H 2.169 0.020 1 490 50 50 VAL HG1 H 1.096 0.020 1 491 50 50 VAL HG2 H 0.895 0.020 1 492 50 50 VAL CA C 67.270 0.3 1 493 50 50 VAL CB C 31.662 0.3 1 494 50 50 VAL CG1 C 21.691 0.3 1 495 50 50 VAL CG2 C 24.185 0.3 1 496 50 50 VAL N N 119.961 0.3 1 497 51 51 GLN H H 7.802 0.020 1 498 51 51 GLN HA H 4.204 0.020 1 499 51 51 GLN HB2 H 2.230 0.020 1 500 51 51 GLN HB3 H 2.230 0.020 1 501 51 51 GLN HG2 H 2.471 0.020 1 502 51 51 GLN HG3 H 2.471 0.020 1 503 51 51 GLN HE21 H 7.349 0.020 1 504 51 51 GLN HE22 H 6.779 0.020 1 505 51 51 GLN CA C 59.334 0.3 1 506 51 51 GLN CB C 28.717 0.3 1 507 51 51 GLN CG C 33.921 0.3 1 508 51 51 GLN N N 116.203 0.3 1 509 51 51 GLN NE2 N 111.463 0.3 1 510 52 52 GLU H H 7.880 0.020 1 511 52 52 GLU HA H 4.085 0.020 1 512 52 52 GLU HB2 H 2.130 0.020 2 513 52 52 GLU HB3 H 1.996 0.020 2 514 52 52 GLU HG2 H 2.296 0.020 2 515 52 52 GLU HG3 H 2.184 0.020 2 516 52 52 GLU CA C 59.267 0.3 1 517 52 52 GLU CB C 29.178 0.3 1 518 52 52 GLU CG C 35.922 0.3 1 519 52 52 GLU N N 119.616 0.3 1 520 53 53 ALA H H 8.381 0.020 1 521 53 53 ALA HA H 3.713 0.020 1 522 53 53 ALA HB H 0.969 0.020 1 523 53 53 ALA CA C 55.176 0.3 1 524 53 53 ALA CB C 16.573 0.3 1 525 53 53 ALA N N 120.964 0.3 1 526 54 54 PHE H H 7.942 0.020 1 527 54 54 PHE HA H 4.329 0.020 1 528 54 54 PHE HB2 H 3.298 0.020 2 529 54 54 PHE HB3 H 3.156 0.020 2 530 54 54 PHE HD1 H 7.425 0.020 1 531 54 54 PHE HD2 H 7.425 0.020 1 532 54 54 PHE HE1 H 7.059 0.020 1 533 54 54 PHE HE2 H 7.059 0.020 1 534 54 54 PHE HZ H 6.872 0.020 1 535 54 54 PHE CA C 63.496 0.3 1 536 54 54 PHE CB C 39.097 0.3 1 537 54 54 PHE CD1 C 132.240 0.3 1 538 54 54 PHE CE1 C 130.404 0.3 1 539 54 54 PHE CZ C 128.570 0.3 1 540 54 54 PHE N N 113.370 0.3 1 541 55 55 ILE H H 8.373 0.020 1 542 55 55 ILE HA H 3.946 0.020 1 543 55 55 ILE HB H 2.029 0.020 1 544 55 55 ILE HG12 H 1.737 0.020 2 545 55 55 ILE HG13 H 1.247 0.020 2 546 55 55 ILE HG2 H 0.982 0.020 1 547 55 55 ILE HD1 H 0.853 0.020 1 548 55 55 ILE CA C 64.969 0.3 1 549 55 55 ILE CB C 37.589 0.3 1 550 55 55 ILE CG1 C 29.488 0.3 1 551 55 55 ILE CG2 C 17.528 0.3 1 552 55 55 ILE CD1 C 13.101 0.3 1 553 55 55 ILE N N 121.983 0.3 1 554 56 56 LYS H H 8.318 0.020 1 555 56 56 LYS HA H 3.860 0.020 1 556 56 56 LYS HB2 H 1.657 0.020 1 557 56 56 LYS HB3 H 1.657 0.020 1 558 56 56 LYS HG2 H 1.413 0.020 2 559 56 56 LYS HG3 H 1.338 0.020 2 560 56 56 LYS HD2 H 1.658 0.020 1 561 56 56 LYS HD3 H 1.658 0.020 1 562 56 56 LYS HE2 H 3.106 0.020 2 563 56 56 LYS HE3 H 3.036 0.020 2 564 56 56 LYS CA C 59.835 0.3 1 565 56 56 LYS CB C 31.904 0.3 1 566 56 56 LYS CG C 25.813 0.3 1 567 56 56 LYS CD C 28.942 0.3 1 568 56 56 LYS CE C 42.089 0.3 1 569 56 56 LYS N N 120.661 0.3 1 570 57 57 ALA H H 7.937 0.020 1 571 57 57 ALA HA H 3.784 0.020 1 572 57 57 ALA HB H 1.441 0.020 1 573 57 57 ALA CA C 54.552 0.3 1 574 57 57 ALA CB C 18.251 0.3 1 575 57 57 ALA N N 119.884 0.3 1 576 58 58 TYR H H 8.404 0.020 1 577 58 58 TYR HA H 3.549 0.020 1 578 58 58 TYR HB2 H 2.845 0.020 2 579 58 58 TYR HB3 H 2.378 0.020 2 580 58 58 TYR HD1 H 6.318 0.020 1 581 58 58 TYR HD2 H 6.318 0.020 1 582 58 58 TYR HE1 H 6.617 0.020 1 583 58 58 TYR HE2 H 6.617 0.020 1 584 58 58 TYR CA C 61.528 0.3 1 585 58 58 TYR CB C 37.885 0.3 1 586 58 58 TYR CD1 C 132.456 0.3 1 587 58 58 TYR CE1 C 117.926 0.3 1 588 58 58 TYR N N 116.541 0.3 1 589 59 59 ARG H H 8.404 0.020 1 590 59 59 ARG HA H 3.791 0.020 1 591 59 59 ARG HB2 H 1.911 0.020 1 592 59 59 ARG HB3 H 1.911 0.020 1 593 59 59 ARG HG2 H 1.980 0.020 2 594 59 59 ARG HG3 H 1.769 0.020 2 595 59 59 ARG HD2 H 3.172 0.020 1 596 59 59 ARG HD3 H 3.172 0.020 1 597 59 59 ARG CA C 58.500 0.3 1 598 59 59 ARG CB C 30.268 0.3 1 599 59 59 ARG CG C 28.045 0.3 1 600 59 59 ARG CD C 43.722 0.3 1 601 59 59 ARG N N 116.321 0.3 1 602 60 60 ALA H H 7.630 0.020 1 603 60 60 ALA HA H 4.879 0.020 1 604 60 60 ALA HB H 1.666 0.020 1 605 60 60 ALA CA C 51.372 0.3 1 606 60 60 ALA CB C 20.539 0.3 1 607 60 60 ALA N N 118.867 0.3 1 608 61 61 LEU H H 7.598 0.020 1 609 61 61 LEU HA H 4.094 0.020 1 610 61 61 LEU HB2 H 2.137 0.020 2 611 61 61 LEU HB3 H 1.606 0.020 2 612 61 61 LEU HD1 H 1.126 0.020 1 613 61 61 LEU HD2 H 1.052 0.020 1 614 61 61 LEU CA C 58.442 0.3 1 615 61 61 LEU CB C 42.290 0.3 1 616 61 61 LEU CD1 C 25.568 0.3 1 617 61 61 LEU CD2 C 26.603 0.3 1 618 61 61 LEU N N 124.902 0.3 1 619 62 62 ASP H H 8.686 0.020 1 620 62 62 ASP HA H 4.345 0.020 1 621 62 62 ASP HB2 H 2.676 0.020 1 622 62 62 ASP HB3 H 2.676 0.020 1 623 62 62 ASP CA C 56.690 0.3 1 624 62 62 ASP CB C 39.812 0.3 1 625 62 62 ASP N N 117.094 0.3 1 626 63 63 SER H H 7.969 0.020 1 627 63 63 SER HA H 4.554 0.020 1 628 63 63 SER HB2 H 4.143 0.020 2 629 63 63 SER HB3 H 3.994 0.020 2 630 63 63 SER CA C 58.052 0.3 1 631 63 63 SER CB C 64.719 0.3 1 632 63 63 SER N N 112.854 0.3 1 633 64 64 PHE H H 7.383 0.020 1 634 64 64 PHE HA H 4.238 0.020 1 635 64 64 PHE HB2 H 2.642 0.020 2 636 64 64 PHE HB3 H 1.852 0.020 2 637 64 64 PHE HD1 H 6.037 0.020 1 638 64 64 PHE HD2 H 6.037 0.020 1 639 64 64 PHE HE1 H 7.114 0.020 1 640 64 64 PHE HE2 H 7.114 0.020 1 641 64 64 PHE HZ H 7.277 0.020 1 642 64 64 PHE CA C 56.826 0.3 1 643 64 64 PHE CB C 38.210 0.3 1 644 64 64 PHE CD1 C 131.300 0.3 1 645 64 64 PHE CE1 C 131.008 0.3 1 646 64 64 PHE CZ C 128.679 0.3 1 647 64 64 PHE N N 125.623 0.3 1 648 65 65 ARG H H 10.968 0.020 1 649 65 65 ARG HA H 3.861 0.020 1 650 65 65 ARG HB2 H 1.494 0.020 2 651 65 65 ARG HB3 H 1.713 0.020 2 652 65 65 ARG HG2 H 1.830 0.020 2 653 65 65 ARG HG3 H 1.407 0.020 2 654 65 65 ARG HD2 H 3.382 0.020 2 655 65 65 ARG HD3 H 3.006 0.020 2 656 65 65 ARG HE H 7.552 0.020 1 657 65 65 ARG CA C 57.826 0.3 1 658 65 65 ARG CB C 31.054 0.3 1 659 65 65 ARG CG C 29.008 0.3 1 660 65 65 ARG CD C 43.156 0.3 1 661 65 65 ARG N N 133.273 0.3 1 662 65 65 ARG NE N 82.893 0.3 1 663 66 66 GLY H H 5.673 0.020 1 664 66 66 GLY HA2 H 3.172 0.020 2 665 66 66 GLY HA3 H 3.775 0.020 2 666 66 66 GLY CA C 46.309 0.3 1 667 66 66 GLY N N 103.283 0.3 1 668 67 67 ASP H H 7.960 0.020 1 669 67 67 ASP HA H 4.551 0.020 1 670 67 67 ASP HB2 H 2.985 0.020 2 671 67 67 ASP HB3 H 2.256 0.020 2 672 67 67 ASP CA C 55.488 0.3 1 673 67 67 ASP CB C 40.655 0.3 1 674 67 67 ASP N N 120.001 0.3 1 675 68 68 SER H H 7.692 0.020 1 676 68 68 SER HA H 4.633 0.020 1 677 68 68 SER HB2 H 4.704 0.020 2 678 68 68 SER HB3 H 4.237 0.020 2 679 68 68 SER CA C 56.762 0.3 1 680 68 68 SER CB C 67.439 0.3 1 681 68 68 SER N N 110.787 0.3 1 682 69 69 ALA H H 9.726 0.020 1 683 69 69 ALA HA H 4.692 0.020 1 684 69 69 ALA HB H 1.833 0.020 1 685 69 69 ALA CA C 52.674 0.3 1 686 69 69 ALA CB C 18.751 0.3 1 687 69 69 ALA N N 122.464 0.3 1 688 70 70 PHE H H 9.774 0.020 1 689 70 70 PHE HA H 4.085 0.020 1 690 70 70 PHE HB2 H 3.370 0.020 2 691 70 70 PHE HB3 H 3.073 0.020 2 692 70 70 PHE HD1 H 6.823 0.020 1 693 70 70 PHE HD2 H 6.823 0.020 1 694 70 70 PHE HE1 H 7.213 0.020 1 695 70 70 PHE HE2 H 7.213 0.020 1 696 70 70 PHE HZ H 7.067 0.020 1 697 70 70 PHE CA C 62.108 0.3 1 698 70 70 PHE CB C 39.054 0.3 1 699 70 70 PHE CD1 C 132.094 0.3 1 700 70 70 PHE CE1 C 130.873 0.3 1 701 70 70 PHE CZ C 128.162 0.3 1 702 70 70 PHE N N 127.188 0.3 1 703 71 71 TYR H H 9.720 0.020 1 704 71 71 TYR HA H 3.449 0.020 1 705 71 71 TYR HB2 H 3.045 0.020 2 706 71 71 TYR HB3 H 2.832 0.020 2 707 71 71 TYR HD1 H 6.676 0.020 1 708 71 71 TYR HD2 H 6.676 0.020 1 709 71 71 TYR HE1 H 6.487 0.020 1 710 71 71 TYR HE2 H 6.487 0.020 1 711 71 71 TYR CA C 61.684 0.3 1 712 71 71 TYR CB C 37.072 0.3 1 713 71 71 TYR CD1 C 133.766 0.3 1 714 71 71 TYR CE1 C 116.305 0.3 1 715 71 71 TYR N N 117.533 0.3 1 716 72 72 THR H H 6.675 0.020 1 717 72 72 THR HA H 5.436 0.020 1 718 72 72 THR HB H 4.446 0.020 1 719 72 72 THR HG2 H 1.444 0.020 1 720 72 72 THR CA C 63.426 0.3 1 721 72 72 THR CB C 68.762 0.3 1 722 72 72 THR CG2 C 24.175 0.3 1 723 72 72 THR N N 114.574 0.3 1 724 73 73 TRP H H 6.924 0.020 1 725 73 73 TRP HA H 3.956 0.020 1 726 73 73 TRP HB2 H 3.123 0.020 2 727 73 73 TRP HB3 H 2.951 0.020 2 728 73 73 TRP HD1 H 6.927 0.020 1 729 73 73 TRP HE1 H 10.580 0.020 1 730 73 73 TRP HE3 H 6.510 0.020 1 731 73 73 TRP HZ2 H 7.113 0.020 1 732 73 73 TRP HZ3 H 6.653 0.020 1 733 73 73 TRP HH2 H 7.219 0.020 1 734 73 73 TRP CA C 62.112 0.3 1 735 73 73 TRP CB C 28.971 0.3 1 736 73 73 TRP CD1 C 125.259 0.3 1 737 73 73 TRP CE3 C 119.717 0.3 1 738 73 73 TRP CZ2 C 113.566 0.3 1 739 73 73 TRP CZ3 C 121.460 0.3 1 740 73 73 TRP CH2 C 123.901 0.3 1 741 73 73 TRP N N 123.561 0.3 1 742 73 73 TRP NE1 N 128.666 0.3 1 743 74 74 LEU H H 7.903 0.020 1 744 74 74 LEU HA H 2.960 0.020 1 745 74 74 LEU HB2 H 0.250 0.020 2 746 74 74 LEU HB3 H 1.013 0.020 2 747 74 74 LEU HG H 0.796 0.020 1 748 74 74 LEU HD1 H 0.547 0.020 1 749 74 74 LEU HD2 H 0.141 0.020 1 750 74 74 LEU CA C 57.105 0.3 1 751 74 74 LEU CB C 41.503 0.3 1 752 74 74 LEU CG C 26.459 0.3 1 753 74 74 LEU CD1 C 26.543 0.3 1 754 74 74 LEU CD2 C 21.816 0.3 1 755 74 74 LEU N N 118.760 0.3 1 756 75 75 TYR H H 8.717 0.020 1 757 75 75 TYR HA H 2.928 0.020 1 758 75 75 TYR HB2 H 2.734 0.020 2 759 75 75 TYR HB3 H 1.769 0.020 2 760 75 75 TYR HD1 H 5.949 0.020 1 761 75 75 TYR HD2 H 5.949 0.020 1 762 75 75 TYR HE1 H 5.842 0.020 1 763 75 75 TYR HE2 H 5.842 0.020 1 764 75 75 TYR CA C 60.187 0.3 1 765 75 75 TYR CB C 37.987 0.3 1 766 75 75 TYR CD1 C 132.037 0.3 1 767 75 75 TYR CE1 C 115.863 0.3 1 768 75 75 TYR N N 119.616 0.3 1 769 76 76 ARG H H 6.809 0.020 1 770 76 76 ARG HA H 3.634 0.020 1 771 76 76 ARG HB2 H 2.021 0.020 2 772 76 76 ARG HB3 H 1.858 0.020 2 773 76 76 ARG HG2 H 1.395 0.020 1 774 76 76 ARG HG3 H 1.395 0.020 1 775 76 76 ARG HD2 H 3.324 0.020 2 776 76 76 ARG HD3 H 3.253 0.020 2 777 76 76 ARG CA C 56.003 0.3 1 778 76 76 ARG CB C 27.476 0.3 1 779 76 76 ARG CG C 26.736 0.3 1 780 76 76 ARG CD C 40.832 0.3 1 781 76 76 ARG N N 116.789 0.3 1 782 77 77 ILE H H 7.316 0.020 1 783 77 77 ILE HA H 2.853 0.020 1 784 77 77 ILE HB H 1.227 0.020 1 785 77 77 ILE HG12 H -1.130 0.020 2 786 77 77 ILE HG13 H 0.553 0.020 2 787 77 77 ILE HG2 H 0.188 0.020 1 788 77 77 ILE HD1 H -1.241 0.020 1 789 77 77 ILE CA C 65.599 0.3 1 790 77 77 ILE CB C 36.937 0.3 1 791 77 77 ILE CG1 C 27.231 0.3 1 792 77 77 ILE CG2 C 16.285 0.3 1 793 77 77 ILE CD1 C 10.389 0.3 1 794 77 77 ILE N N 117.721 0.3 1 795 78 78 ALA H H 8.788 0.020 1 796 78 78 ALA HA H 3.369 0.020 1 797 78 78 ALA HB H 0.881 0.020 1 798 78 78 ALA CA C 55.876 0.3 1 799 78 78 ALA CB C 17.833 0.3 1 800 78 78 ALA N N 125.528 0.3 1 801 79 79 VAL H H 8.046 0.020 1 802 79 79 VAL HA H 2.819 0.020 1 803 79 79 VAL HB H 1.607 0.020 1 804 79 79 VAL HG1 H 0.473 0.020 1 805 79 79 VAL HG2 H 0.482 0.020 1 806 79 79 VAL CA C 67.174 0.3 1 807 79 79 VAL CB C 31.642 0.3 1 808 79 79 VAL CG1 C 23.197 0.3 1 809 79 79 VAL CG2 C 20.913 0.3 1 810 79 79 VAL N N 117.392 0.3 1 811 80 80 ASN H H 8.146 0.020 1 812 80 80 ASN HA H 4.368 0.020 1 813 80 80 ASN HB2 H 2.932 0.020 2 814 80 80 ASN HB3 H 2.659 0.020 2 815 80 80 ASN HD21 H 7.250 0.020 1 816 80 80 ASN HD22 H 7.590 0.020 1 817 80 80 ASN CA C 55.630 0.3 1 818 80 80 ASN CB C 36.752 0.3 1 819 80 80 ASN N N 117.152 0.3 1 820 80 80 ASN ND2 N 111.301 0.3 1 821 81 81 THR H H 8.320 0.020 1 822 81 81 THR HA H 3.795 0.020 1 823 81 81 THR HB H 3.978 0.020 1 824 81 81 THR HG2 H 1.105 0.020 1 825 81 81 THR CA C 67.441 0.3 1 826 81 81 THR CB C 68.102 0.3 1 827 81 81 THR CG2 C 21.378 0.3 1 828 81 81 THR N N 119.140 0.3 1 829 82 82 ALA H H 8.037 0.020 1 830 82 82 ALA HA H 3.789 0.020 1 831 82 82 ALA HB H 1.272 0.020 1 832 82 82 ALA CA C 55.415 0.3 1 833 82 82 ALA CB C 18.020 0.3 1 834 82 82 ALA N N 124.957 0.3 1 835 83 83 LYS H H 8.314 0.020 1 836 83 83 LYS HA H 3.815 0.020 1 837 83 83 LYS HB2 H 1.771 0.020 2 838 83 83 LYS HB3 H 1.710 0.020 2 839 83 83 LYS HG2 H 1.321 0.020 2 840 83 83 LYS HG3 H 1.156 0.020 2 841 83 83 LYS HD2 H 1.508 0.020 1 842 83 83 LYS HD3 H 1.508 0.020 1 843 83 83 LYS HE2 H 2.840 0.020 2 844 83 83 LYS HE3 H 2.717 0.020 2 845 83 83 LYS CA C 60.160 0.3 1 846 83 83 LYS CB C 32.312 0.3 1 847 83 83 LYS CG C 25.891 0.3 1 848 83 83 LYS CD C 29.635 0.3 1 849 83 83 LYS CE C 41.934 0.3 1 850 83 83 LYS N N 116.190 0.3 1 851 84 84 ASN H H 8.004 0.020 1 852 84 84 ASN HA H 4.486 0.020 1 853 84 84 ASN HB2 H 2.872 0.020 1 854 84 84 ASN HB3 H 2.872 0.020 1 855 84 84 ASN HD21 H 7.724 0.020 1 856 84 84 ASN HD22 H 6.974 0.020 1 857 84 84 ASN CA C 55.213 0.3 1 858 84 84 ASN CB C 38.461 0.3 1 859 84 84 ASN N N 117.083 0.3 1 860 84 84 ASN ND2 N 112.191 0.3 1 861 85 85 TYR H H 7.935 0.020 1 862 85 85 TYR HA H 4.147 0.020 1 863 85 85 TYR HB2 H 3.178 0.020 2 864 85 85 TYR HB3 H 3.135 0.020 2 865 85 85 TYR HD1 H 6.947 0.020 1 866 85 85 TYR HD2 H 6.947 0.020 1 867 85 85 TYR HE1 H 6.684 0.020 1 868 85 85 TYR HE2 H 6.684 0.020 1 869 85 85 TYR CA C 61.408 0.3 1 870 85 85 TYR CB C 38.428 0.3 1 871 85 85 TYR CD1 C 133.358 0.3 1 872 85 85 TYR CE1 C 118.053 0.3 1 873 85 85 TYR N N 122.935 0.3 1 874 86 86 LEU H H 7.810 0.020 1 875 86 86 LEU HA H 3.998 0.020 1 876 86 86 LEU HB2 H 1.958 0.020 2 877 86 86 LEU HB3 H 1.575 0.020 2 878 86 86 LEU HD1 H 1.059 0.020 1 879 86 86 LEU HD2 H 0.955 0.020 1 880 86 86 LEU CA C 57.647 0.3 1 881 86 86 LEU CB C 41.906 0.3 1 882 86 86 LEU CD1 C 25.436 0.3 1 883 86 86 LEU CD2 C 22.409 0.3 1 884 86 86 LEU N N 119.119 0.3 1 885 87 87 VAL H H 7.701 0.020 1 886 87 87 VAL HA H 3.806 0.020 1 887 87 87 VAL HB H 2.134 0.020 1 888 87 87 VAL HG1 H 1.045 0.020 1 889 87 87 VAL HG2 H 0.912 0.020 1 890 87 87 VAL CA C 64.989 0.3 1 891 87 87 VAL CB C 32.126 0.3 1 892 87 87 VAL CG1 C 22.009 0.3 1 893 87 87 VAL CG2 C 21.131 0.3 1 894 87 87 VAL N N 118.991 0.3 1 895 88 88 ALA H H 7.978 0.020 1 896 88 88 ALA HA H 4.088 0.020 1 897 88 88 ALA HB H 1.358 0.020 1 898 88 88 ALA CA C 54.188 0.3 1 899 88 88 ALA CB C 18.460 0.3 1 900 88 88 ALA N N 123.643 0.3 1 901 89 89 GLN H H 7.974 0.020 1 902 89 89 GLN HA H 4.024 0.020 1 903 89 89 GLN HB2 H 1.823 0.020 1 904 89 89 GLN HB3 H 1.823 0.020 1 905 89 89 GLN HG2 H 2.083 0.020 1 906 89 89 GLN HG3 H 2.083 0.020 1 907 89 89 GLN HE21 H 7.067 0.020 1 908 89 89 GLN HE22 H 6.699 0.020 1 909 89 89 GLN CA C 56.818 0.3 1 910 89 89 GLN CB C 28.776 0.3 1 911 89 89 GLN CG C 33.461 0.3 1 912 89 89 GLN N N 116.659 0.3 1 913 89 89 GLN NE2 N 112.196 0.3 1 914 90 90 GLY H H 7.967 0.020 1 915 90 90 GLY HA2 H 3.896 0.020 2 916 90 90 GLY HA3 H 3.866 0.020 2 917 90 90 GLY CA C 45.782 0.3 1 918 90 90 GLY N N 107.464 0.3 1 919 91 91 ARG H H 7.824 0.020 1 920 91 91 ARG HA H 4.299 0.020 1 921 91 91 ARG HB2 H 1.708 0.020 1 922 91 91 ARG HB3 H 1.708 0.020 1 923 91 91 ARG HG2 H 1.602 0.020 2 924 91 91 ARG HG3 H 1.565 0.020 2 925 91 91 ARG HD2 H 3.141 0.020 1 926 91 91 ARG HD3 H 3.141 0.020 1 927 91 91 ARG CA C 56.216 0.3 1 928 91 91 ARG CB C 30.805 0.3 1 929 91 91 ARG CG C 27.079 0.3 1 930 91 91 ARG CD C 43.378 0.3 1 931 91 91 ARG N N 119.736 0.3 1 932 92 92 ARG H H 8.038 0.020 1 933 92 92 ARG HA H 4.270 0.020 1 934 92 92 ARG HB2 H 1.834 0.020 2 935 92 92 ARG HB3 H 1.763 0.020 2 936 92 92 ARG HG2 H 1.603 0.020 1 937 92 92 ARG HG3 H 1.603 0.020 1 938 92 92 ARG HD2 H 3.148 0.020 1 939 92 92 ARG HD3 H 3.148 0.020 1 940 92 92 ARG CA C 56.451 0.3 1 941 92 92 ARG CB C 30.658 0.3 1 942 92 92 ARG CG C 27.305 0.3 1 943 92 92 ARG CD C 43.324 0.3 1 944 92 92 ARG N N 120.592 0.3 1 945 93 93 LEU H H 8.147 0.020 1 946 93 93 LEU HA H 4.258 0.020 1 947 93 93 LEU HB2 H 1.562 0.020 1 948 93 93 LEU HB3 H 1.562 0.020 1 949 93 93 LEU HD1 H 0.882 0.020 1 950 93 93 LEU HD2 H 0.816 0.020 1 951 93 93 LEU CA C 55.463 0.3 1 952 93 93 LEU CB C 42.203 0.3 1 953 93 93 LEU CD1 C 24.990 0.3 1 954 93 93 LEU CD2 C 23.036 0.3 1 955 93 93 LEU N N 122.274 0.3 1 956 94 94 GLU H H 8.241 0.020 1 957 94 94 GLU HA H 4.249 0.020 1 958 94 94 GLU HB2 H 1.917 0.020 2 959 94 94 GLU HB3 H 2.018 0.020 2 960 94 94 GLU HG2 H 2.220 0.020 1 961 94 94 GLU HG3 H 2.220 0.020 1 962 94 94 GLU CA C 56.557 0.3 1 963 94 94 GLU CB C 30.103 0.3 1 964 94 94 GLU CG C 36.153 0.3 1 965 94 94 GLU N N 120.794 0.3 1 966 95 95 LEU H H 8.068 0.020 1 967 95 95 LEU HA H 4.312 0.020 1 968 95 95 LEU HB2 H 1.549 0.020 1 969 95 95 LEU HB3 H 1.549 0.020 1 970 95 95 LEU HD1 H 1.072 0.020 1 971 95 95 LEU HD2 H 0.822 0.020 1 972 95 95 LEU CA C 55.080 0.3 1 973 95 95 LEU CB C 42.130 0.3 1 974 95 95 LEU CD1 C 25.335 0.3 1 975 95 95 LEU CD2 C 23.512 0.3 1 976 95 95 LEU N N 122.290 0.3 1 977 96 96 VAL H H 7.911 0.020 1 978 96 96 VAL CA C 57.418 0.3 1 979 96 96 VAL CB C 31.496 0.3 1 980 96 96 VAL N N 126.592 0.3 1 stop_ save_