data_34172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the complex formed by an engineered region 2 of sigmaE in complex with GTAAAA ; _BMRB_accession_number 34172 _BMRB_flat_file_name bmr34172.str _Entry_type original _Submission_date 2017-08-15 _Accession_date 2017-08-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne S. . . 2 Vorholt J. A. . 3 Allain F. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 623 "13C chemical shifts" 405 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-25 original BMRB . stop_ _Original_release_date 2017-08-17 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineered promoter selectivity of an ECF sigma factor ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne S. . . 2 Vorholt J. A. . 3 Allain F. H. . 4 Campagne S. . . 5 Marsh M. E. . 6 Capitani G. . . 7 Vorholt J. A. . 8 Allain F. H. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category 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 S. . . 2 Marsh M. E. . 3 Capitani G. . . 4 Vorholt J. A. . 5 Allain F. H. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full . _Journal_volume 21 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 269 _Page_last 276 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ECF RNA polymerase sigma-E factor,ECF RNA polymerase sigma factor SigW,ECF RNA polymerase sigma-E factor/DNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 10990.592 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MSEQLTDQVLVERVQKGDQK AFNLLVVRYQHKVASLVSRY VPSGDVPDVVQEAFIKAYRA LDSFDINRKFSTWLYRIAVN TAKNYLVAQGRRLEL ; 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 ASP 66 ILE 67 ASN 68 ARG 69 LYS 70 PHE 71 SER 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 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_2 _Molecular_mass 1761.288 _Mol_thiol_state 'not present' _Details . _Residue_count 6 _Mol_residue_sequence ; XTAAAA ; loop_ _Residue_seq_code _Residue_label 1 GNG 2 DT 3 DA 4 DA 5 DA 6 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_GNG _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 2'-DEOXY-GUANOSINE _BMRB_code GNG _PDB_code GNG _Standard_residue_derivative . _Molecular_mass 267.241 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N2 N2 N . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? H5' H5' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN3 HN3 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? H3' H3' H . 0 . ? H1 H1 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O5' C5' ? ? SING O5' H5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N9 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? DOUB C5 C4 ? ? SING C5 C6 ? ? SING C4 N3 ? ? SING N3 C2 ? ? SING N3 HN3 ? ? DOUB C2 N1 ? ? SING C2 N2 ? ? SING N1 C6 ? ? DOUB C6 O6 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING C2' C3' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' H1 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'E. coli' 83333 Bacteria . . . K12 'rpoE, sigE, b2573, JW2557' $entity_1 'Bacillus subtilis' 224308 Bacteria . . . 168 'sigW, ybbL, BSU01730' $entity_2 . 32630 . . . . . . 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' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-99% 13C; U-99% 15N] Engineered region2 of sigmaE from E. coli in which the loop L3 was replaced by the loop L3 of Bacillus subtilis sigmaW, 1 mM DNA (5'-D(*GP*TP*AP*AP*AP*A)-3'), 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-99% 13C; U-99% 15N] Engineered region2 of sigmaE from E. coli in which the loop L3 was replaced by the loop L3 of Bacillus subtilis sigmaW, 1 mM DNA (5'-D(*GP*TP*AP*AP*AP*A)-3'), 10 mM sodium phosphate, 50 mM sodium chloride, 100% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_f2f_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY f2f' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_f1ff2f_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY f1ff2f' _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' 60 . mM pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY f2f' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY f1ff2f' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 GLN H H 8.481 0.050 . 2 4 4 GLN HA H 4.304 0.050 . 3 4 4 GLN HB2 H 1.934 0.050 . 4 4 4 GLN HB3 H 2.018 0.050 . 5 4 4 GLN HG2 H 2.334 0.050 . 6 4 4 GLN HG3 H 2.334 0.050 . 7 4 4 GLN HE21 H 7.441 0.050 . 8 4 4 GLN HE22 H 6.810 0.050 . 9 4 4 GLN CA C 55.621 0.050 . 10 4 4 GLN CB C 29.244 0.050 . 11 4 4 GLN CG C 33.648 0.050 . 12 4 4 GLN N N 121.538 0.050 . 13 4 4 GLN NE2 N 112.398 0.050 . 14 5 5 LEU H H 8.504 0.050 . 15 5 5 LEU HA H 4.540 0.050 . 16 5 5 LEU HB2 H 1.326 0.050 . 17 5 5 LEU HB3 H 1.655 0.050 . 18 5 5 LEU HG H 1.590 0.050 . 19 5 5 LEU HD1 H 0.818 0.050 . 20 5 5 LEU HD2 H 0.851 0.050 . 21 5 5 LEU C C 177.316 0.050 . 22 5 5 LEU CA C 53.758 0.050 . 23 5 5 LEU CB C 41.699 0.050 . 24 5 5 LEU CG C 26.793 0.050 . 25 5 5 LEU CD1 C 23.342 0.050 . 26 5 5 LEU CD2 C 25.390 0.050 . 27 5 5 LEU N N 124.130 0.050 . 28 6 6 THR H H 7.923 0.050 . 29 6 6 THR HA H 4.329 0.050 . 30 6 6 THR HB H 4.761 0.050 . 31 6 6 THR HG2 H 1.372 0.050 . 32 6 6 THR C C 174.693 0.050 . 33 6 6 THR CA C 61.177 0.050 . 34 6 6 THR CB C 70.504 0.050 . 35 6 6 THR CG2 C 22.238 0.050 . 36 6 6 THR N N 114.512 0.050 . 37 7 7 ASP H H 8.975 0.050 . 38 7 7 ASP HA H 4.095 0.050 . 39 7 7 ASP HB2 H 2.353 0.050 . 40 7 7 ASP HB3 H 2.788 0.050 . 41 7 7 ASP C C 177.463 0.050 . 42 7 7 ASP CA C 57.678 0.050 . 43 7 7 ASP CB C 39.561 0.050 . 44 7 7 ASP N N 120.629 0.050 . 45 8 8 GLN H H 8.437 0.050 . 46 8 8 GLN HA H 3.811 0.050 . 47 8 8 GLN HB2 H 2.030 0.050 . 48 8 8 GLN HB3 H 2.234 0.050 . 49 8 8 GLN HG2 H 2.488 0.050 . 50 8 8 GLN HG3 H 2.613 0.050 . 51 8 8 GLN HE21 H 7.623 0.050 . 52 8 8 GLN HE22 H 6.893 0.050 . 53 8 8 GLN C C 177.693 0.050 . 54 8 8 GLN CA C 60.325 0.050 . 55 8 8 GLN CB C 28.323 0.050 . 56 8 8 GLN CG C 34.441 0.050 . 57 8 8 GLN N N 116.233 0.050 . 58 8 8 GLN NE2 N 111.855 0.050 . 59 9 9 VAL H H 7.415 0.050 . 60 9 9 VAL HA H 3.750 0.050 . 61 9 9 VAL HB H 2.124 0.050 . 62 9 9 VAL HG1 H 1.076 0.050 . 63 9 9 VAL HG2 H 0.943 0.050 . 64 9 9 VAL C C 178.676 0.050 . 65 9 9 VAL CA C 66.079 0.050 . 66 9 9 VAL CB C 31.446 0.050 . 67 9 9 VAL CG1 C 23.416 0.050 . 68 9 9 VAL CG2 C 21.345 0.050 . 69 9 9 VAL N N 119.862 0.050 . 70 10 10 LEU H H 7.704 0.050 . 71 10 10 LEU HA H 3.913 0.050 . 72 10 10 LEU HB2 H 1.128 0.050 . 73 10 10 LEU HB3 H 1.979 0.050 . 74 10 10 LEU HG H 1.699 0.050 . 75 10 10 LEU HD1 H 0.873 0.050 . 76 10 10 LEU HD2 H 0.729 0.050 . 77 10 10 LEU C C 178.463 0.050 . 78 10 10 LEU CA C 57.867 0.050 . 79 10 10 LEU CB C 41.101 0.050 . 80 10 10 LEU CG C 26.858 0.050 . 81 10 10 LEU CD1 C 25.075 0.050 . 82 10 10 LEU CD2 C 24.975 0.050 . 83 10 10 LEU N N 119.318 0.050 . 84 11 11 VAL H H 8.674 0.050 . 85 11 11 VAL HA H 3.170 0.050 . 86 11 11 VAL HB H 1.993 0.050 . 87 11 11 VAL HG1 H 0.788 0.050 . 88 11 11 VAL HG2 H 0.437 0.050 . 89 11 11 VAL C C 177.611 0.050 . 90 11 11 VAL CA C 67.602 0.050 . 91 11 11 VAL CB C 31.257 0.050 . 92 11 11 VAL CG1 C 21.999 0.050 . 93 11 11 VAL CG2 C 23.835 0.050 . 94 11 11 VAL N N 118.970 0.050 . 95 12 12 GLU H H 8.018 0.050 . 96 12 12 GLU HA H 4.002 0.050 . 97 12 12 GLU HB2 H 2.129 0.050 . 98 12 12 GLU HB3 H 2.153 0.050 . 99 12 12 GLU HG2 H 2.166 0.050 . 100 12 12 GLU HG3 H 2.451 0.050 . 101 12 12 GLU C C 178.938 0.050 . 102 12 12 GLU CA C 59.902 0.050 . 103 12 12 GLU CB C 29.482 0.050 . 104 12 12 GLU CG C 36.945 0.050 . 105 12 12 GLU N N 119.504 0.050 . 106 13 13 ARG H H 7.895 0.050 . 107 13 13 ARG HA H 4.002 0.050 . 108 13 13 ARG HB2 H 1.730 0.050 . 109 13 13 ARG HB3 H 2.124 0.050 . 110 13 13 ARG HG2 H 1.995 0.050 . 111 13 13 ARG HG3 H 1.994 0.050 . 112 13 13 ARG HD2 H 3.060 0.050 . 113 13 13 ARG HD3 H 3.070 0.050 . 114 13 13 ARG C C 179.627 0.050 . 115 13 13 ARG CA C 59.912 0.050 . 116 13 13 ARG CB C 27.589 0.050 . 117 13 13 ARG CG C 28.036 0.050 . 118 13 13 ARG CD C 44.157 0.050 . 119 13 13 ARG N N 116.933 0.050 . 120 14 14 VAL H H 8.371 0.050 . 121 14 14 VAL HA H 3.734 0.050 . 122 14 14 VAL HB H 2.300 0.050 . 123 14 14 VAL HG1 H 1.279 0.050 . 124 14 14 VAL HG2 H 1.015 0.050 . 125 14 14 VAL C C 180.660 0.050 . 126 14 14 VAL CA C 66.413 0.050 . 127 14 14 VAL CB C 31.447 0.050 . 128 14 14 VAL CG1 C 23.826 0.050 . 129 14 14 VAL CG2 C 23.332 0.050 . 130 14 14 VAL N N 121.763 0.050 . 131 15 15 GLN H H 8.654 0.050 . 132 15 15 GLN HA H 4.043 0.050 . 133 15 15 GLN HB2 H 2.003 0.050 . 134 15 15 GLN HB3 H 2.395 0.050 . 135 15 15 GLN HG2 H 2.182 0.050 . 136 15 15 GLN HG3 H 2.602 0.050 . 137 15 15 GLN HE21 H 7.287 0.050 . 138 15 15 GLN HE22 H 6.466 0.050 . 139 15 15 GLN C C 178.053 0.050 . 140 15 15 GLN CA C 58.712 0.050 . 141 15 15 GLN CB C 28.180 0.050 . 142 15 15 GLN CG C 34.466 0.050 . 143 15 15 GLN N N 120.400 0.050 . 144 15 15 GLN NE2 N 108.461 0.050 . 145 16 16 LYS H H 7.617 0.050 . 146 16 16 LYS HA H 4.363 0.050 . 147 16 16 LYS HB2 H 1.872 0.050 . 148 16 16 LYS HB3 H 2.130 0.050 . 149 16 16 LYS HG2 H 1.493 0.050 . 150 16 16 LYS HG3 H 1.661 0.050 . 151 16 16 LYS HD2 H 1.632 0.050 . 152 16 16 LYS HD3 H 1.677 0.050 . 153 16 16 LYS HE2 H 2.967 0.050 . 154 16 16 LYS HE3 H 2.967 0.050 . 155 16 16 LYS C C 176.726 0.050 . 156 16 16 LYS CA C 56.452 0.050 . 157 16 16 LYS CB C 32.354 0.050 . 158 16 16 LYS CG C 25.555 0.050 . 159 16 16 LYS CD C 29.037 0.050 . 160 16 16 LYS CE C 42.295 0.050 . 161 16 16 LYS N N 116.916 0.050 . 162 17 17 GLY H H 7.924 0.050 . 163 17 17 GLY HA2 H 4.455 0.050 . 164 17 17 GLY HA3 H 3.746 0.050 . 165 17 17 GLY C C 174.283 0.050 . 166 17 17 GLY CA C 45.449 0.050 . 167 17 17 GLY N N 107.035 0.050 . 168 18 18 ASP H H 8.185 0.050 . 169 18 18 ASP HA H 4.731 0.050 . 170 18 18 ASP HB2 H 2.456 0.050 . 171 18 18 ASP HB3 H 2.718 0.050 . 172 18 18 ASP C C 175.988 0.050 . 173 18 18 ASP CA C 53.264 0.050 . 174 18 18 ASP CB C 40.904 0.050 . 175 18 18 ASP N N 121.418 0.050 . 176 19 19 GLN H H 8.448 0.050 . 177 19 19 GLN HA H 4.135 0.050 . 178 19 19 GLN HB2 H 2.095 0.050 . 179 19 19 GLN HB3 H 2.230 0.050 . 180 19 19 GLN HG2 H 2.466 0.050 . 181 19 19 GLN HG3 H 2.466 0.050 . 182 19 19 GLN HE21 H 6.732 0.050 . 183 19 19 GLN HE22 H 7.336 0.050 . 184 19 19 GLN C C 178.791 0.050 . 185 19 19 GLN CA C 58.771 0.050 . 186 19 19 GLN CB C 28.593 0.050 . 187 19 19 GLN CG C 33.914 0.050 . 188 19 19 GLN N N 125.071 0.050 . 189 19 19 GLN NE2 N 111.511 0.050 . 190 20 20 LYS H H 8.324 0.050 . 191 20 20 LYS HA H 4.135 0.050 . 192 20 20 LYS HB2 H 1.864 0.050 . 193 20 20 LYS HB3 H 1.988 0.050 . 194 20 20 LYS HG2 H 1.445 0.050 . 195 20 20 LYS HG3 H 1.538 0.050 . 196 20 20 LYS HD2 H 1.694 0.050 . 197 20 20 LYS HD3 H 1.694 0.050 . 198 20 20 LYS HE2 H 2.987 0.050 . 199 20 20 LYS HE3 H 2.987 0.050 . 200 20 20 LYS C C 179.234 0.050 . 201 20 20 LYS CA C 58.715 0.050 . 202 20 20 LYS CB C 31.580 0.050 . 203 20 20 LYS CG C 25.288 0.050 . 204 20 20 LYS CD C 28.979 0.050 . 205 20 20 LYS CE C 42.091 0.050 . 206 20 20 LYS N N 119.292 0.050 . 207 21 21 ALA H H 7.486 0.050 . 208 21 21 ALA HA H 3.993 0.050 . 209 21 21 ALA HB H 1.458 0.050 . 210 21 21 ALA C C 178.430 0.050 . 211 21 21 ALA CA C 54.499 0.050 . 212 21 21 ALA CB C 18.759 0.050 . 213 21 21 ALA N N 121.611 0.050 . 214 22 22 PHE H H 7.755 0.050 . 215 22 22 PHE HA H 4.033 0.050 . 216 22 22 PHE HB2 H 3.127 0.050 . 217 22 22 PHE HB3 H 3.268 0.050 . 218 22 22 PHE HD1 H 7.161 0.050 . 219 22 22 PHE HD2 H 7.161 0.050 . 220 22 22 PHE HE1 H 7.289 0.050 . 221 22 22 PHE HE2 H 7.289 0.050 . 222 22 22 PHE HZ H 7.704 0.050 . 223 22 22 PHE C C 176.906 0.050 . 224 22 22 PHE CA C 61.871 0.050 . 225 22 22 PHE CB C 38.304 0.050 . 226 22 22 PHE CD1 C 132.236 0.050 . 227 22 22 PHE CE1 C 130.904 0.050 . 228 22 22 PHE CZ C 129.729 0.050 . 229 22 22 PHE N N 117.482 0.050 . 230 23 23 ASN H H 7.729 0.050 . 231 23 23 ASN HA H 4.164 0.050 . 232 23 23 ASN HB2 H 2.747 0.050 . 233 23 23 ASN HB3 H 2.863 0.050 . 234 23 23 ASN HD21 H 7.551 0.050 . 235 23 23 ASN HD22 H 6.940 0.050 . 236 23 23 ASN C C 177.135 0.050 . 237 23 23 ASN CA C 56.400 0.050 . 238 23 23 ASN CB C 38.043 0.050 . 239 23 23 ASN N N 115.807 0.050 . 240 23 23 ASN ND2 N 111.820 0.050 . 241 24 24 LEU H H 7.388 0.050 . 242 24 24 LEU HA H 4.016 0.050 . 243 24 24 LEU HB2 H 1.362 0.050 . 244 24 24 LEU HB3 H 2.013 0.050 . 245 24 24 LEU HG H 1.712 0.050 . 246 24 24 LEU HD1 H 0.871 0.050 . 247 24 24 LEU HD2 H 0.818 0.050 . 248 24 24 LEU C C 179.824 0.050 . 249 24 24 LEU CA C 57.595 0.050 . 250 24 24 LEU CB C 41.375 0.050 . 251 24 24 LEU CG C 27.427 0.050 . 252 24 24 LEU CD1 C 25.176 0.050 . 253 24 24 LEU CD2 C 23.031 0.050 . 254 24 24 LEU N N 117.872 0.050 . 255 25 25 LEU H H 7.102 0.050 . 256 25 25 LEU HA H 3.969 0.050 . 257 25 25 LEU HB2 H 1.128 0.050 . 258 25 25 LEU HB3 H 1.807 0.050 . 259 25 25 LEU HG H 1.500 0.050 . 260 25 25 LEU HD1 H 0.584 0.050 . 261 25 25 LEU HD2 H 0.421 0.050 . 262 25 25 LEU C C 178.201 0.050 . 263 25 25 LEU CA C 57.814 0.050 . 264 25 25 LEU CB C 41.507 0.050 . 265 25 25 LEU CG C 26.436 0.050 . 266 25 25 LEU CD1 C 23.197 0.050 . 267 25 25 LEU CD2 C 24.720 0.050 . 268 25 25 LEU N N 120.677 0.050 . 269 26 26 VAL H H 7.533 0.050 . 270 26 26 VAL HA H 2.878 0.050 . 271 26 26 VAL HB H 1.772 0.050 . 272 26 26 VAL HG1 H 0.140 0.050 . 273 26 26 VAL HG2 H 0.061 0.050 . 274 26 26 VAL C C 178.168 0.050 . 275 26 26 VAL CA C 65.844 0.050 . 276 26 26 VAL CB C 30.653 0.050 . 277 26 26 VAL CG1 C 20.281 0.050 . 278 26 26 VAL CG2 C 21.900 0.050 . 279 26 26 VAL N N 119.758 0.050 . 280 27 27 VAL H H 7.810 0.050 . 281 27 27 VAL HA H 3.568 0.050 . 282 27 27 VAL HB H 1.993 0.050 . 283 27 27 VAL HG1 H 0.982 0.050 . 284 27 27 VAL HG2 H 0.904 0.050 . 285 27 27 VAL C C 178.693 0.050 . 286 27 27 VAL CA C 65.993 0.050 . 287 27 27 VAL CB C 31.573 0.050 . 288 27 27 VAL CG1 C 22.423 0.050 . 289 27 27 VAL CG2 C 21.118 0.050 . 290 27 27 VAL N N 117.206 0.050 . 291 28 28 ARG H H 7.569 0.050 . 292 28 28 ARG HA H 3.931 0.050 . 293 28 28 ARG HB2 H 1.721 0.050 . 294 28 28 ARG HB3 H 1.969 0.050 . 295 28 28 ARG HG2 H 0.922 0.050 . 296 28 28 ARG HG3 H 1.497 0.050 . 297 28 28 ARG HD2 H 2.904 0.050 . 298 28 28 ARG HD3 H 3.227 0.050 . 299 28 28 ARG C C 178.135 0.050 . 300 28 28 ARG CA C 59.082 0.050 . 301 28 28 ARG CB C 31.086 0.050 . 302 28 28 ARG CG C 26.374 0.050 . 303 28 28 ARG CD C 44.196 0.050 . 304 28 28 ARG N N 118.508 0.050 . 305 29 29 TYR H H 7.828 0.050 . 306 29 29 TYR HA H 4.765 0.050 . 307 29 29 TYR HB2 H 2.870 0.050 . 308 29 29 TYR HB3 H 3.432 0.050 . 309 29 29 TYR HD1 H 7.420 0.050 . 310 29 29 TYR HD2 H 7.420 0.050 . 311 29 29 TYR HE1 H 6.966 0.050 . 312 29 29 TYR HE2 H 6.966 0.050 . 313 29 29 TYR C C 177.398 0.050 . 314 29 29 TYR CA C 61.413 0.050 . 315 29 29 TYR CB C 41.365 0.050 . 316 29 29 TYR CD1 C 132.921 0.050 . 317 29 29 TYR CE1 C 118.096 0.050 . 318 29 29 TYR N N 113.038 0.050 . 319 30 30 GLN H H 9.097 0.050 . 320 30 30 GLN HA H 4.141 0.050 . 321 30 30 GLN HB2 H 2.100 0.050 . 322 30 30 GLN HB3 H 2.230 0.050 . 323 30 30 GLN HG2 H 1.966 0.050 . 324 30 30 GLN HG3 H 2.383 0.050 . 325 30 30 GLN HE21 H 7.211 0.050 . 326 30 30 GLN HE22 H 6.675 0.050 . 327 30 30 GLN CA C 61.588 0.050 . 328 30 30 GLN CB C 26.894 0.050 . 329 30 30 GLN CG C 32.369 0.050 . 330 30 30 GLN N N 122.908 0.050 . 331 30 30 GLN NE2 N 109.563 0.050 . 332 31 31 HIS H H 8.461 0.050 . 333 31 31 HIS HA H 4.470 0.050 . 334 31 31 HIS HB2 H 3.125 0.050 . 335 31 31 HIS HB3 H 3.125 0.050 . 336 31 31 HIS HD2 H 7.075 0.050 . 337 31 31 HIS HE1 H 7.789 0.050 . 338 31 31 HIS CA C 59.527 0.050 . 339 31 31 HIS CB C 29.564 0.050 . 340 31 31 HIS CD2 C 119.445 0.050 . 341 31 31 HIS CE1 C 138.781 0.050 . 342 31 31 HIS N N 122.044 0.050 . 343 32 32 LYS H H 7.805 0.050 . 344 32 32 LYS HA H 4.088 0.050 . 345 32 32 LYS HB2 H 2.138 0.050 . 346 32 32 LYS HB3 H 2.138 0.050 . 347 32 32 LYS HG2 H 1.508 0.050 . 348 32 32 LYS HG3 H 1.508 0.050 . 349 32 32 LYS HD2 H 1.821 0.050 . 350 32 32 LYS HD3 H 1.821 0.050 . 351 32 32 LYS HE2 H 3.104 0.050 . 352 32 32 LYS HE3 H 3.104 0.050 . 353 32 32 LYS C C 179.889 0.050 . 354 32 32 LYS CA C 59.013 0.050 . 355 32 32 LYS CB C 32.749 0.050 . 356 32 32 LYS CG C 25.723 0.050 . 357 32 32 LYS CD C 29.187 0.050 . 358 32 32 LYS CE C 42.084 0.050 . 359 32 32 LYS N N 122.398 0.050 . 360 33 33 VAL H H 8.788 0.050 . 361 33 33 VAL HA H 3.455 0.050 . 362 33 33 VAL HB H 2.172 0.050 . 363 33 33 VAL HG1 H 0.941 0.050 . 364 33 33 VAL HG2 H 0.685 0.050 . 365 33 33 VAL C C 177.152 0.050 . 366 33 33 VAL CA C 67.203 0.050 . 367 33 33 VAL CB C 31.148 0.050 . 368 33 33 VAL CG1 C 24.106 0.050 . 369 33 33 VAL CG2 C 22.242 0.050 . 370 33 33 VAL N N 119.483 0.050 . 371 34 34 ALA H H 8.462 0.050 . 372 34 34 ALA HA H 3.760 0.050 . 373 34 34 ALA HB H 1.458 0.050 . 374 34 34 ALA C C 179.578 0.050 . 375 34 34 ALA CA C 55.749 0.050 . 376 34 34 ALA CB C 17.694 0.050 . 377 34 34 ALA N N 122.046 0.050 . 378 35 35 SER H H 7.924 0.050 . 379 35 35 SER HA H 4.063 0.050 . 380 35 35 SER HB2 H 3.884 0.050 . 381 35 35 SER HB3 H 3.933 0.050 . 382 35 35 SER C C 176.889 0.050 . 383 35 35 SER CA C 61.970 0.050 . 384 35 35 SER CB C 62.792 0.050 . 385 35 35 SER N N 113.499 0.050 . 386 36 36 LEU H H 7.528 0.050 . 387 36 36 LEU HA H 4.053 0.050 . 388 36 36 LEU HB2 H 1.568 0.050 . 389 36 36 LEU HB3 H 1.568 0.050 . 390 36 36 LEU HG H 1.393 0.050 . 391 36 36 LEU HD1 H 0.554 0.050 . 392 36 36 LEU HD2 H 0.623 0.050 . 393 36 36 LEU C C 179.037 0.050 . 394 36 36 LEU CA C 57.867 0.050 . 395 36 36 LEU CB C 42.512 0.050 . 396 36 36 LEU CG C 26.775 0.050 . 397 36 36 LEU CD1 C 24.266 0.050 . 398 36 36 LEU CD2 C 24.894 0.050 . 399 36 36 LEU N N 122.398 0.050 . 400 37 37 VAL H H 8.559 0.050 . 401 37 37 VAL HA H 3.737 0.050 . 402 37 37 VAL HB H 2.143 0.050 . 403 37 37 VAL HG1 H 0.921 0.050 . 404 37 37 VAL HG2 H 0.875 0.050 . 405 37 37 VAL C C 178.348 0.050 . 406 37 37 VAL CA C 66.079 0.050 . 407 37 37 VAL CB C 31.599 0.050 . 408 37 37 VAL CG1 C 22.153 0.050 . 409 37 37 VAL CG2 C 22.473 0.050 . 410 37 37 VAL N N 114.293 0.050 . 411 38 38 SER H H 8.213 0.050 . 412 38 38 SER HA H 4.288 0.050 . 413 38 38 SER HB2 H 4.031 0.050 . 414 38 38 SER HB3 H 4.088 0.050 . 415 38 38 SER C C 174.201 0.050 . 416 38 38 SER CA C 60.884 0.050 . 417 38 38 SER CB C 63.126 0.050 . 418 38 38 SER N N 115.937 0.050 . 419 39 39 ARG H H 7.266 0.050 . 420 39 39 ARG HA H 4.016 0.050 . 421 39 39 ARG HB2 H 1.377 0.050 . 422 39 39 ARG HB3 H 1.505 0.050 . 423 39 39 ARG HG2 H 1.365 0.050 . 424 39 39 ARG HG3 H 1.598 0.050 . 425 39 39 ARG HD2 H 3.003 0.050 . 426 39 39 ARG HD3 H 3.003 0.050 . 427 39 39 ARG C C 176.414 0.050 . 428 39 39 ARG CA C 57.595 0.050 . 429 39 39 ARG CB C 29.699 0.050 . 430 39 39 ARG CG C 27.039 0.050 . 431 39 39 ARG CD C 43.375 0.050 . 432 39 39 ARG N N 119.002 0.050 . 433 40 40 TYR H H 7.799 0.050 . 434 40 40 TYR HA H 4.510 0.050 . 435 40 40 TYR HB2 H 2.700 0.050 . 436 40 40 TYR HB3 H 3.110 0.050 . 437 40 40 TYR HD1 H 7.105 0.050 . 438 40 40 TYR HD2 H 7.105 0.050 . 439 40 40 TYR HE1 H 6.682 0.050 . 440 40 40 TYR HE2 H 6.682 0.050 . 441 40 40 TYR C C 174.693 0.050 . 442 40 40 TYR CA C 59.307 0.050 . 443 40 40 TYR CB C 42.530 0.050 . 444 40 40 TYR CD1 C 133.182 0.050 . 445 40 40 TYR CE1 C 118.155 0.050 . 446 40 40 TYR N N 113.926 0.050 . 447 41 41 VAL H H 7.360 0.050 . 448 41 41 VAL HA H 4.878 0.050 . 449 41 41 VAL HB H 2.061 0.050 . 450 41 41 VAL HG1 H 0.835 0.050 . 451 41 41 VAL HG2 H 0.679 0.050 . 452 41 41 VAL CA C 57.955 0.050 . 453 41 41 VAL CB C 33.219 0.050 . 454 41 41 VAL CG1 C 21.627 0.050 . 455 41 41 VAL CG2 C 19.833 0.050 . 456 41 41 VAL N N 112.803 0.050 . 457 42 42 PRO HA H 4.423 0.050 . 458 42 42 PRO HB2 H 2.397 0.050 . 459 42 42 PRO HB3 H 1.998 0.050 . 460 42 42 PRO HG2 H 1.979 0.050 . 461 42 42 PRO HG3 H 2.123 0.050 . 462 42 42 PRO HD2 H 3.861 0.050 . 463 42 42 PRO HD3 H 3.861 0.050 . 464 42 42 PRO CA C 62.643 0.050 . 465 42 42 PRO CB C 32.450 0.050 . 466 42 42 PRO CG C 28.031 0.050 . 467 42 42 PRO CD C 51.075 0.050 . 468 43 43 SER H H 8.642 0.050 . 469 43 43 SER HA H 4.034 0.050 . 470 43 43 SER HB2 H 3.924 0.050 . 471 43 43 SER HB3 H 3.884 0.050 . 472 43 43 SER C C 177.529 0.050 . 473 43 43 SER CA C 61.970 0.050 . 474 43 43 SER CB C 62.903 0.050 . 475 43 43 SER N N 116.906 0.050 . 476 44 44 GLY H H 8.833 0.050 . 477 44 44 GLY HA2 H 3.914 0.050 . 478 44 44 GLY HA3 H 3.854 0.050 . 479 44 44 GLY C C 174.513 0.050 . 480 44 44 GLY CA C 46.425 0.050 . 481 44 44 GLY N N 107.749 0.050 . 482 45 45 ASP H H 7.783 0.050 . 483 45 45 ASP HA H 4.904 0.050 . 484 45 45 ASP HB2 H 2.374 0.050 . 485 45 45 ASP HB3 H 2.685 0.050 . 486 45 45 ASP C C 175.545 0.050 . 487 45 45 ASP CA C 54.747 0.050 . 488 45 45 ASP CB C 42.512 0.050 . 489 45 45 ASP N N 117.730 0.050 . 490 46 46 VAL H H 7.193 0.050 . 491 46 46 VAL HA H 3.267 0.050 . 492 46 46 VAL HB H 2.331 0.050 . 493 46 46 VAL HG1 H 0.917 0.050 . 494 46 46 VAL HG2 H 0.831 0.050 . 495 46 46 VAL CA C 68.663 0.050 . 496 46 46 VAL CB C 29.761 0.050 . 497 46 46 VAL CG1 C 25.061 0.050 . 498 46 46 VAL CG2 C 21.420 0.050 . 499 46 46 VAL N N 119.485 0.050 . 500 47 47 PRO HA H 4.145 0.050 . 501 47 47 PRO HB2 H 1.877 0.050 . 502 47 47 PRO HB3 H 2.284 0.050 . 503 47 47 PRO HG2 H 1.901 0.050 . 504 47 47 PRO HG3 H 1.901 0.050 . 505 47 47 PRO HD2 H 3.541 0.050 . 506 47 47 PRO HD3 H 3.705 0.050 . 507 47 47 PRO CA C 66.571 0.050 . 508 47 47 PRO CB C 30.692 0.050 . 509 47 47 PRO CG C 28.434 0.050 . 510 47 47 PRO CD C 49.375 0.050 . 511 48 48 ASP H H 7.500 0.050 . 512 48 48 ASP HA H 4.414 0.050 . 513 48 48 ASP HB2 H 2.674 0.050 . 514 48 48 ASP HB3 H 2.715 0.050 . 515 48 48 ASP C C 178.627 0.050 . 516 48 48 ASP CA C 57.330 0.050 . 517 48 48 ASP CB C 40.627 0.050 . 518 48 48 ASP N N 116.818 0.050 . 519 49 49 VAL H H 7.718 0.050 . 520 49 49 VAL HA H 3.385 0.050 . 521 49 49 VAL HB H 1.789 0.050 . 522 49 49 VAL HG1 H 0.647 0.050 . 523 49 49 VAL HG2 H 0.319 0.050 . 524 49 49 VAL C C 177.430 0.050 . 525 49 49 VAL CA C 66.296 0.050 . 526 49 49 VAL CB C 30.800 0.050 . 527 49 49 VAL CG1 C 22.249 0.050 . 528 49 49 VAL CG2 C 22.793 0.050 . 529 49 49 VAL N N 121.823 0.050 . 530 50 50 VAL H H 8.684 0.050 . 531 50 50 VAL HA H 3.233 0.050 . 532 50 50 VAL HB H 2.227 0.050 . 533 50 50 VAL HG1 H 1.125 0.050 . 534 50 50 VAL HG2 H 0.880 0.050 . 535 50 50 VAL C C 177.266 0.050 . 536 50 50 VAL CA C 67.314 0.050 . 537 50 50 VAL CB C 31.639 0.050 . 538 50 50 VAL CG1 C 21.622 0.050 . 539 50 50 VAL CG2 C 22.462 0.050 . 540 50 50 VAL N N 120.436 0.050 . 541 51 51 GLN H H 7.776 0.050 . 542 51 51 GLN HA H 4.234 0.050 . 543 51 51 GLN HB2 H 2.254 0.050 . 544 51 51 GLN HB3 H 2.254 0.050 . 545 51 51 GLN HG2 H 2.488 0.050 . 546 51 51 GLN HG3 H 2.488 0.050 . 547 51 51 GLN HE21 H 7.450 0.050 . 548 51 51 GLN HE22 H 6.804 0.050 . 549 51 51 GLN C C 178.643 0.050 . 550 51 51 GLN CA C 59.301 0.050 . 551 51 51 GLN CB C 28.463 0.050 . 552 51 51 GLN CG C 33.946 0.050 . 553 51 51 GLN N N 116.444 0.050 . 554 51 51 GLN NE2 N 111.336 0.050 . 555 52 52 GLU H H 7.944 0.050 . 556 52 52 GLU HA H 4.086 0.050 . 557 52 52 GLU HB2 H 2.021 0.050 . 558 52 52 GLU HB3 H 2.144 0.050 . 559 52 52 GLU HG2 H 2.216 0.050 . 560 52 52 GLU HG3 H 2.216 0.050 . 561 52 52 GLU C C 178.168 0.050 . 562 52 52 GLU CA C 59.346 0.050 . 563 52 52 GLU CB C 29.142 0.050 . 564 52 52 GLU CG C 35.987 0.050 . 565 52 52 GLU N N 119.501 0.050 . 566 53 53 ALA H H 8.623 0.050 . 567 53 53 ALA HA H 3.877 0.050 . 568 53 53 ALA HB H 1.110 0.050 . 569 53 53 ALA C C 179.070 0.050 . 570 53 53 ALA CA C 55.079 0.050 . 571 53 53 ALA CB C 16.898 0.050 . 572 53 53 ALA N N 121.653 0.050 . 573 54 54 PHE H H 8.006 0.050 . 574 54 54 PHE HA H 4.391 0.050 . 575 54 54 PHE HB2 H 3.178 0.050 . 576 54 54 PHE HB3 H 3.307 0.050 . 577 54 54 PHE HD1 H 7.403 0.050 . 578 54 54 PHE HD2 H 7.403 0.050 . 579 54 54 PHE HE1 H 7.059 0.050 . 580 54 54 PHE HE2 H 7.059 0.050 . 581 54 54 PHE HZ H 6.881 0.050 . 582 54 54 PHE C C 178.627 0.050 . 583 54 54 PHE CA C 63.405 0.050 . 584 54 54 PHE CB C 38.908 0.050 . 585 54 54 PHE CD1 C 132.310 0.050 . 586 54 54 PHE CE1 C 130.454 0.050 . 587 54 54 PHE CZ C 128.487 0.050 . 588 54 54 PHE N N 114.022 0.050 . 589 55 55 ILE H H 8.231 0.050 . 590 55 55 ILE HA H 3.938 0.050 . 591 55 55 ILE HB H 2.046 0.050 . 592 55 55 ILE HG12 H 1.216 0.050 . 593 55 55 ILE HG13 H 1.767 0.050 . 594 55 55 ILE HG2 H 0.961 0.050 . 595 55 55 ILE HD1 H 0.851 0.050 . 596 55 55 ILE C C 178.430 0.050 . 597 55 55 ILE CA C 64.965 0.050 . 598 55 55 ILE CB C 37.585 0.050 . 599 55 55 ILE CG1 C 29.305 0.050 . 600 55 55 ILE CG2 C 17.276 0.050 . 601 55 55 ILE CD1 C 12.997 0.050 . 602 55 55 ILE N N 122.122 0.050 . 603 56 56 LYS H H 8.424 0.050 . 604 56 56 LYS HA H 3.878 0.050 . 605 56 56 LYS HB2 H 1.621 0.050 . 606 56 56 LYS HB3 H 1.819 0.050 . 607 56 56 LYS HG2 H 1.396 0.050 . 608 56 56 LYS HG3 H 1.589 0.050 . 609 56 56 LYS HD2 H 1.585 0.050 . 610 56 56 LYS HD3 H 1.634 0.050 . 611 56 56 LYS HE2 H 2.944 0.050 . 612 56 56 LYS HE3 H 2.944 0.050 . 613 56 56 LYS C C 179.758 0.050 . 614 56 56 LYS CA C 59.405 0.050 . 615 56 56 LYS CB C 31.624 0.050 . 616 56 56 LYS CG C 25.605 0.050 . 617 56 56 LYS CD C 28.840 0.050 . 618 56 56 LYS CE C 42.171 0.050 . 619 56 56 LYS N N 120.478 0.050 . 620 57 57 ALA H H 8.382 0.050 . 621 57 57 ALA HA H 3.940 0.050 . 622 57 57 ALA HB H 1.521 0.050 . 623 57 57 ALA C C 178.332 0.050 . 624 57 57 ALA CA C 54.856 0.050 . 625 57 57 ALA CB C 18.139 0.050 . 626 57 57 ALA N N 121.005 0.050 . 627 58 58 TYR H H 8.444 0.050 . 628 58 58 TYR HA H 3.613 0.050 . 629 58 58 TYR HB2 H 2.595 0.050 . 630 58 58 TYR HB3 H 2.972 0.050 . 631 58 58 TYR HD1 H 6.211 0.050 . 632 58 58 TYR HD2 H 6.211 0.050 . 633 58 58 TYR HE1 H 6.555 0.050 . 634 58 58 TYR HE2 H 6.555 0.050 . 635 58 58 TYR C C 178.512 0.050 . 636 58 58 TYR CA C 61.723 0.050 . 637 58 58 TYR CB C 37.844 0.050 . 638 58 58 TYR CD1 C 132.358 0.050 . 639 58 58 TYR CE1 C 117.909 0.050 . 640 58 58 TYR N N 117.133 0.050 . 641 59 59 ARG H H 8.167 0.050 . 642 59 59 ARG HA H 3.893 0.050 . 643 59 59 ARG HB2 H 1.888 0.050 . 644 59 59 ARG HB3 H 1.949 0.050 . 645 59 59 ARG HG2 H 1.781 0.050 . 646 59 59 ARG HG3 H 1.990 0.050 . 647 59 59 ARG HD2 H 3.178 0.050 . 648 59 59 ARG HD3 H 3.143 0.050 . 649 59 59 ARG C C 177.332 0.050 . 650 59 59 ARG CA C 58.290 0.050 . 651 59 59 ARG CB C 30.173 0.050 . 652 59 59 ARG CG C 27.891 0.050 . 653 59 59 ARG CD C 43.290 0.050 . 654 59 59 ARG N N 116.158 0.050 . 655 60 60 ALA H H 7.805 0.050 . 656 60 60 ALA HA H 4.766 0.050 . 657 60 60 ALA HB H 1.622 0.050 . 658 60 60 ALA C C 178.955 0.050 . 659 60 60 ALA CA C 51.725 0.050 . 660 60 60 ALA CB C 19.388 0.050 . 661 60 60 ALA N N 119.795 0.050 . 662 61 61 LEU H H 7.567 0.050 . 663 61 61 LEU HA H 4.061 0.050 . 664 61 61 LEU HB2 H 1.515 0.050 . 665 61 61 LEU HB3 H 1.964 0.050 . 666 61 61 LEU HG H 2.118 0.050 . 667 61 61 LEU HD1 H 0.891 0.050 . 668 61 61 LEU HD2 H 0.817 0.050 . 669 61 61 LEU C C 178.398 0.050 . 670 61 61 LEU CA C 57.842 0.050 . 671 61 61 LEU CB C 42.217 0.050 . 672 61 61 LEU CG C 26.767 0.050 . 673 61 61 LEU CD1 C 25.375 0.050 . 674 61 61 LEU CD2 C 25.631 0.050 . 675 61 61 LEU N N 122.839 0.050 . 676 62 62 ASP H H 8.392 0.050 . 677 62 62 ASP HA H 4.341 0.050 . 678 62 62 ASP HB2 H 2.668 0.050 . 679 62 62 ASP HB3 H 2.668 0.050 . 680 62 62 ASP C C 176.906 0.050 . 681 62 62 ASP CA C 56.599 0.050 . 682 62 62 ASP CB C 39.806 0.050 . 683 62 62 ASP N N 117.611 0.050 . 684 63 63 SER H H 8.034 0.050 . 685 63 63 SER HA H 4.557 0.050 . 686 63 63 SER HB2 H 3.939 0.050 . 687 63 63 SER HB3 H 4.173 0.050 . 688 63 63 SER C C 173.890 0.050 . 689 63 63 SER CA C 57.879 0.050 . 690 63 63 SER CB C 64.461 0.050 . 691 63 63 SER N N 112.725 0.050 . 692 64 64 PHE H H 7.396 0.050 . 693 64 64 PHE HA H 3.865 0.050 . 694 64 64 PHE HB2 H 1.951 0.050 . 695 64 64 PHE HB3 H 2.510 0.050 . 696 64 64 PHE HD1 H 5.913 0.050 . 697 64 64 PHE HD2 H 5.913 0.050 . 698 64 64 PHE HE1 H 6.828 0.050 . 699 64 64 PHE HE2 H 6.828 0.050 . 700 64 64 PHE HZ H 6.865 0.050 . 701 64 64 PHE C C 173.332 0.050 . 702 64 64 PHE CA C 58.001 0.050 . 703 64 64 PHE CB C 39.529 0.050 . 704 64 64 PHE CD1 C 131.064 0.050 . 705 64 64 PHE CE1 C 130.667 0.050 . 706 64 64 PHE CZ C 127.804 0.050 . 707 64 64 PHE N N 125.171 0.050 . 708 65 65 ASP H H 7.497 0.050 . 709 65 65 ASP HA H 4.258 0.050 . 710 65 65 ASP HB2 H 2.336 0.050 . 711 65 65 ASP HB3 H 2.336 0.050 . 712 65 65 ASP C C 174.611 0.050 . 713 65 65 ASP CA C 52.462 0.050 . 714 65 65 ASP CB C 41.097 0.050 . 715 65 65 ASP N N 108.123 0.050 . 716 66 66 ILE H H 7.543 0.050 . 717 66 66 ILE HA H 3.868 0.050 . 718 66 66 ILE HB H 1.972 0.050 . 719 66 66 ILE HG12 H 1.341 0.050 . 720 66 66 ILE HG13 H 1.341 0.050 . 721 66 66 ILE HG2 H 0.942 0.050 . 722 66 66 ILE HD1 H 0.908 0.050 . 723 66 66 ILE C C 175.676 0.050 . 724 66 66 ILE CA C 62.235 0.050 . 725 66 66 ILE CB C 38.710 0.050 . 726 66 66 ILE CG1 C 27.287 0.050 . 727 66 66 ILE CG2 C 18.356 0.050 . 728 66 66 ILE CD1 C 14.303 0.050 . 729 66 66 ILE N N 119.873 0.050 . 730 67 67 ASN H H 8.134 0.050 . 731 67 67 ASN HA H 4.555 0.050 . 732 67 67 ASN HB2 H 2.624 0.050 . 733 67 67 ASN HB3 H 2.686 0.050 . 734 67 67 ASN HD21 H 7.949 0.050 . 735 67 67 ASN HD22 H 6.846 0.050 . 736 67 67 ASN C C 175.726 0.050 . 737 67 67 ASN CA C 54.307 0.050 . 738 67 67 ASN CB C 38.875 0.050 . 739 67 67 ASN N N 117.940 0.050 . 740 67 67 ASN ND2 N 115.619 0.050 . 741 68 68 ARG H H 8.030 0.050 . 742 68 68 ARG HA H 4.431 0.050 . 743 68 68 ARG HB2 H 1.958 0.050 . 744 68 68 ARG HB3 H 1.701 0.050 . 745 68 68 ARG HG2 H 1.387 0.050 . 746 68 68 ARG HG3 H 1.387 0.050 . 747 68 68 ARG HD2 H 3.012 0.050 . 748 68 68 ARG HD3 H 3.012 0.050 . 749 68 68 ARG C C 174.726 0.050 . 750 68 68 ARG CA C 54.571 0.050 . 751 68 68 ARG CB C 31.163 0.050 . 752 68 68 ARG CG C 27.217 0.050 . 753 68 68 ARG CD C 43.253 0.050 . 754 68 68 ARG N N 120.970 0.050 . 755 69 69 LYS H H 8.160 0.050 . 756 69 69 LYS HA H 4.451 0.050 . 757 69 69 LYS HB2 H 1.885 0.050 . 758 69 69 LYS HB3 H 1.959 0.050 . 759 69 69 LYS HG2 H 1.588 0.050 . 760 69 69 LYS HG3 H 1.588 0.050 . 761 69 69 LYS HD2 H 1.609 0.050 . 762 69 69 LYS HD3 H 1.609 0.050 . 763 69 69 LYS HE2 H 2.990 0.050 . 764 69 69 LYS HE3 H 2.990 0.050 . 765 69 69 LYS C C 177.578 0.050 . 766 69 69 LYS CA C 57.109 0.050 . 767 69 69 LYS CB C 32.995 0.050 . 768 69 69 LYS CG C 27.083 0.050 . 769 69 69 LYS CD C 28.957 0.050 . 770 69 69 LYS CE C 43.144 0.050 . 771 69 69 LYS N N 119.283 0.050 . 772 70 70 PHE H H 9.034 0.050 . 773 70 70 PHE HA H 4.126 0.050 . 774 70 70 PHE HB2 H 2.973 0.050 . 775 70 70 PHE HB3 H 3.002 0.050 . 776 70 70 PHE HD1 H 6.325 0.050 . 777 70 70 PHE HD2 H 6.325 0.050 . 778 70 70 PHE HE1 H 6.834 0.050 . 779 70 70 PHE HE2 H 6.834 0.050 . 780 70 70 PHE HZ H 6.938 0.050 . 781 70 70 PHE C C 176.152 0.050 . 782 70 70 PHE CA C 61.646 0.050 . 783 70 70 PHE CB C 38.847 0.050 . 784 70 70 PHE CD1 C 131.638 0.050 . 785 70 70 PHE CE1 C 131.038 0.050 . 786 70 70 PHE CZ C 129.711 0.050 . 787 70 70 PHE N N 129.332 0.050 . 788 71 71 SER H H 8.731 0.050 . 789 71 71 SER HA H 3.463 0.050 . 790 71 71 SER HB2 H 2.715 0.050 . 791 71 71 SER HB3 H 4.164 0.050 . 792 71 71 SER C C 174.431 0.050 . 793 71 71 SER CA C 60.515 0.050 . 794 71 71 SER CB C 60.806 0.050 . 795 71 71 SER N N 114.459 0.050 . 796 72 72 THR H H 6.719 0.050 . 797 72 72 THR HA H 3.643 0.050 . 798 72 72 THR HB H 4.116 0.050 . 799 72 72 THR HG2 H 1.326 0.050 . 800 72 72 THR C C 175.840 0.050 . 801 72 72 THR CA C 65.725 0.050 . 802 72 72 THR CB C 68.741 0.050 . 803 72 72 THR CG2 C 22.868 0.050 . 804 72 72 THR N N 113.391 0.050 . 805 73 73 TRP H H 7.078 0.050 . 806 73 73 TRP HA H 3.979 0.050 . 807 73 73 TRP HB2 H 3.212 0.050 . 808 73 73 TRP HB3 H 3.297 0.050 . 809 73 73 TRP HD1 H 7.341 0.050 . 810 73 73 TRP HE1 H 10.191 0.050 . 811 73 73 TRP HE3 H 6.594 0.050 . 812 73 73 TRP HZ2 H 7.185 0.050 . 813 73 73 TRP HZ3 H 6.602 0.050 . 814 73 73 TRP HH2 H 7.398 0.050 . 815 73 73 TRP C C 177.365 0.050 . 816 73 73 TRP CA C 61.674 0.050 . 817 73 73 TRP CB C 29.241 0.050 . 818 73 73 TRP CD1 C 124.537 0.050 . 819 73 73 TRP CE3 C 120.320 0.050 . 820 73 73 TRP CZ2 C 114.170 0.050 . 821 73 73 TRP CZ3 C 121.567 0.050 . 822 73 73 TRP CH2 C 124.517 0.050 . 823 73 73 TRP N N 123.710 0.050 . 824 73 73 TRP NE1 N 128.928 0.050 . 825 74 74 LEU H H 8.180 0.050 . 826 74 74 LEU HA H 3.160 0.050 . 827 74 74 LEU HB2 H 0.230 0.050 . 828 74 74 LEU HB3 H 1.016 0.050 . 829 74 74 LEU HG H 0.819 0.050 . 830 74 74 LEU HD1 H 0.296 0.050 . 831 74 74 LEU HD2 H 0.340 0.050 . 832 74 74 LEU C C 178.627 0.050 . 833 74 74 LEU CA C 57.125 0.050 . 834 74 74 LEU CB C 40.465 0.050 . 835 74 74 LEU CG C 26.941 0.050 . 836 74 74 LEU CD1 C 21.683 0.050 . 837 74 74 LEU CD2 C 26.396 0.050 . 838 74 74 LEU N N 120.433 0.050 . 839 75 75 TYR H H 8.515 0.050 . 840 75 75 TYR HA H 4.053 0.050 . 841 75 75 TYR HB2 H 2.908 0.050 . 842 75 75 TYR HB3 H 2.926 0.050 . 843 75 75 TYR HD1 H 6.539 0.050 . 844 75 75 TYR HD2 H 6.539 0.050 . 845 75 75 TYR HE1 H 6.598 0.050 . 846 75 75 TYR HE2 H 6.598 0.050 . 847 75 75 TYR C C 178.201 0.050 . 848 75 75 TYR CA C 57.768 0.050 . 849 75 75 TYR CB C 35.694 0.050 . 850 75 75 TYR CD1 C 131.049 0.050 . 851 75 75 TYR CE1 C 116.966 0.050 . 852 75 75 TYR N N 117.723 0.050 . 853 76 76 ARG H H 7.539 0.050 . 854 76 76 ARG HA H 3.901 0.050 . 855 76 76 ARG HB2 H 1.816 0.050 . 856 76 76 ARG HB3 H 1.816 0.050 . 857 76 76 ARG HG2 H 1.765 0.050 . 858 76 76 ARG HG3 H 1.765 0.050 . 859 76 76 ARG HD2 H 3.154 0.050 . 860 76 76 ARG HD3 H 3.154 0.050 . 861 76 76 ARG C C 178.807 0.050 . 862 76 76 ARG CA C 59.188 0.050 . 863 76 76 ARG CB C 29.093 0.050 . 864 76 76 ARG CG C 29.230 0.050 . 865 76 76 ARG CD C 42.953 0.050 . 866 76 76 ARG N N 119.272 0.050 . 867 77 77 ILE H H 7.221 0.050 . 868 77 77 ILE HA H 3.338 0.050 . 869 77 77 ILE HB H 1.461 0.050 . 870 77 77 ILE HG12 H 0.139 0.050 . 871 77 77 ILE HG13 H 0.755 0.050 . 872 77 77 ILE HG2 H 0.444 0.050 . 873 77 77 ILE HD1 H -0.610 0.050 . 874 77 77 ILE C C 179.906 0.050 . 875 77 77 ILE CA C 64.948 0.050 . 876 77 77 ILE CB C 37.206 0.050 . 877 77 77 ILE CG1 C 28.445 0.050 . 878 77 77 ILE CG2 C 16.805 0.050 . 879 77 77 ILE CD1 C 10.958 0.050 . 880 77 77 ILE N N 120.209 0.050 . 881 78 78 ALA H H 8.727 0.050 . 882 78 78 ALA HA H 3.619 0.050 . 883 78 78 ALA HB H 1.233 0.050 . 884 78 78 ALA C C 178.184 0.050 . 885 78 78 ALA CA C 55.761 0.050 . 886 78 78 ALA CB C 18.388 0.050 . 887 78 78 ALA N N 125.224 0.050 . 888 79 79 VAL H H 8.276 0.050 . 889 79 79 VAL HA H 3.121 0.050 . 890 79 79 VAL HB H 1.893 0.050 . 891 79 79 VAL HG1 H 0.952 0.050 . 892 79 79 VAL HG2 H 0.642 0.050 . 893 79 79 VAL C C 177.365 0.050 . 894 79 79 VAL CA C 67.292 0.050 . 895 79 79 VAL CB C 31.530 0.050 . 896 79 79 VAL CG1 C 23.387 0.050 . 897 79 79 VAL CG2 C 20.784 0.050 . 898 79 79 VAL N N 118.082 0.050 . 899 80 80 ASN H H 8.047 0.050 . 900 80 80 ASN HA H 4.222 0.050 . 901 80 80 ASN HB2 H 2.641 0.050 . 902 80 80 ASN HB3 H 2.753 0.050 . 903 80 80 ASN HD21 H 7.422 0.050 . 904 80 80 ASN HD22 H 6.857 0.050 . 905 80 80 ASN C C 177.873 0.050 . 906 80 80 ASN CA C 56.400 0.050 . 907 80 80 ASN CB C 37.913 0.050 . 908 80 80 ASN N N 118.195 0.050 . 909 80 80 ASN ND2 N 111.780 0.050 . 910 81 81 THR H H 8.265 0.050 . 911 81 81 THR HA H 3.797 0.050 . 912 81 81 THR HB H 4.134 0.050 . 913 81 81 THR HG2 H 1.133 0.050 . 914 81 81 THR C C 176.168 0.050 . 915 81 81 THR CA C 67.138 0.050 . 916 81 81 THR CB C 68.565 0.050 . 917 81 81 THR CG2 C 21.186 0.050 . 918 81 81 THR N N 117.377 0.050 . 919 82 82 ALA H H 8.126 0.050 . 920 82 82 ALA HA H 3.834 0.050 . 921 82 82 ALA HB H 1.371 0.050 . 922 82 82 ALA C C 178.152 0.050 . 923 82 82 ALA CA C 55.313 0.050 . 924 82 82 ALA CB C 18.254 0.050 . 925 82 82 ALA N N 124.902 0.050 . 926 83 83 LYS H H 8.296 0.050 . 927 83 83 LYS HA H 3.811 0.050 . 928 83 83 LYS HB2 H 1.678 0.050 . 929 83 83 LYS HB3 H 1.744 0.050 . 930 83 83 LYS HG2 H 1.108 0.050 . 931 83 83 LYS HG3 H 1.277 0.050 . 932 83 83 LYS HD2 H 1.486 0.050 . 933 83 83 LYS HD3 H 1.486 0.050 . 934 83 83 LYS HE2 H 2.678 0.050 . 935 83 83 LYS HE3 H 2.801 0.050 . 936 83 83 LYS C C 178.807 0.050 . 937 83 83 LYS CA C 59.996 0.050 . 938 83 83 LYS CB C 32.112 0.050 . 939 83 83 LYS CG C 25.900 0.050 . 940 83 83 LYS CD C 29.595 0.050 . 941 83 83 LYS CE C 41.924 0.050 . 942 83 83 LYS N N 115.894 0.050 . 943 84 84 ASN H H 7.795 0.050 . 944 84 84 ASN HA H 4.511 0.050 . 945 84 84 ASN HB2 H 2.800 0.050 . 946 84 84 ASN HB3 H 2.800 0.050 . 947 84 84 ASN HD21 H 7.543 0.050 . 948 84 84 ASN HD22 H 6.847 0.050 . 949 84 84 ASN C C 176.840 0.050 . 950 84 84 ASN CA C 55.241 0.050 . 951 84 84 ASN CB C 38.646 0.050 . 952 84 84 ASN N N 116.601 0.050 . 953 84 84 ASN ND2 N 112.677 0.050 . 954 85 85 TYR H H 7.942 0.050 . 955 85 85 TYR HA H 4.166 0.050 . 956 85 85 TYR HB2 H 3.124 0.050 . 957 85 85 TYR HB3 H 3.199 0.050 . 958 85 85 TYR HD1 H 6.964 0.050 . 959 85 85 TYR HD2 H 6.964 0.050 . 960 85 85 TYR HE1 H 6.687 0.050 . 961 85 85 TYR HE2 H 6.687 0.050 . 962 85 85 TYR C C 177.135 0.050 . 963 85 85 TYR CA C 61.529 0.050 . 964 85 85 TYR CB C 38.265 0.050 . 965 85 85 TYR CD1 C 133.396 0.050 . 966 85 85 TYR CE1 C 118.071 0.050 . 967 85 85 TYR N N 122.909 0.050 . 968 86 86 LEU H H 7.803 0.050 . 969 86 86 LEU HA H 4.009 0.050 . 970 86 86 LEU HB2 H 1.554 0.050 . 971 86 86 LEU HB3 H 1.944 0.050 . 972 86 86 LEU HG H 1.910 0.050 . 973 86 86 LEU HD1 H 1.077 0.050 . 974 86 86 LEU HD2 H 1.044 0.050 . 975 86 86 LEU C C 179.152 0.050 . 976 86 86 LEU CA C 57.536 0.050 . 977 86 86 LEU CB C 41.879 0.050 . 978 86 86 LEU CG C 26.832 0.050 . 979 86 86 LEU CD1 C 25.506 0.050 . 980 86 86 LEU CD2 C 23.084 0.050 . 981 86 86 LEU N N 119.197 0.050 . 982 87 87 VAL H H 7.687 0.050 . 983 87 87 VAL HA H 3.806 0.050 . 984 87 87 VAL HB H 2.123 0.050 . 985 87 87 VAL HG1 H 1.036 0.050 . 986 87 87 VAL HG2 H 0.904 0.050 . 987 87 87 VAL C C 178.217 0.050 . 988 87 87 VAL CA C 64.965 0.050 . 989 87 87 VAL CB C 31.852 0.050 . 990 87 87 VAL CG1 C 21.924 0.050 . 991 87 87 VAL CG2 C 21.050 0.050 . 992 87 87 VAL N N 118.947 0.050 . 993 88 88 ALA H H 7.994 0.050 . 994 88 88 ALA HA H 4.100 0.050 . 995 88 88 ALA HB H 1.370 0.050 . 996 88 88 ALA C C 179.102 0.050 . 997 88 88 ALA CA C 53.975 0.050 . 998 88 88 ALA CB C 18.464 0.050 . 999 88 88 ALA N N 123.718 0.050 . 1000 89 89 GLN H H 7.930 0.050 . 1001 89 89 GLN HA H 4.063 0.050 . 1002 89 89 GLN HB2 H 1.821 0.050 . 1003 89 89 GLN HB3 H 1.821 0.050 . 1004 89 89 GLN HG2 H 2.086 0.050 . 1005 89 89 GLN HG3 H 2.086 0.050 . 1006 89 89 GLN HE21 H 7.052 0.050 . 1007 89 89 GLN HE22 H 6.705 0.050 . 1008 89 89 GLN C C 177.234 0.050 . 1009 89 89 GLN CA C 56.566 0.050 . 1010 89 89 GLN CB C 28.821 0.050 . 1011 89 89 GLN CG C 33.416 0.050 . 1012 89 89 GLN N N 116.381 0.050 . 1013 89 89 GLN NE2 N 112.146 0.050 . 1014 90 90 GLY H H 7.993 0.050 . 1015 90 90 GLY HA2 H 3.921 0.050 . 1016 90 90 GLY HA3 H 3.851 0.050 . 1017 90 90 GLY C C 174.791 0.050 . 1018 90 90 GLY CA C 45.982 0.050 . 1019 90 90 GLY N N 107.538 0.050 . 1020 91 91 ARG H H 7.847 0.050 . 1021 91 91 ARG HA H 4.292 0.050 . 1022 91 91 ARG HB2 H 1.863 0.050 . 1023 91 91 ARG HB3 H 1.863 0.050 . 1024 91 91 ARG HG2 H 1.606 0.050 . 1025 91 91 ARG HG3 H 1.606 0.050 . 1026 91 91 ARG HD2 H 3.148 0.050 . 1027 91 91 ARG HD3 H 3.148 0.050 . 1028 91 91 ARG C C 176.496 0.050 . 1029 91 91 ARG CA C 56.511 0.050 . 1030 91 91 ARG CB C 30.601 0.050 . 1031 91 91 ARG CG C 27.111 0.050 . 1032 91 91 ARG CD C 43.282 0.050 . 1033 91 91 ARG N N 119.636 0.050 . 1034 92 92 ARG H H 8.056 0.050 . 1035 92 92 ARG HA H 4.297 0.050 . 1036 92 92 ARG HB2 H 1.752 0.050 . 1037 92 92 ARG HB3 H 1.835 0.050 . 1038 92 92 ARG HG2 H 1.594 0.050 . 1039 92 92 ARG HG3 H 1.594 0.050 . 1040 92 92 ARG HD2 H 3.157 0.050 . 1041 92 92 ARG HD3 H 3.157 0.050 . 1042 92 92 ARG C C 176.496 0.050 . 1043 92 92 ARG CA C 56.455 0.050 . 1044 92 92 ARG CB C 30.661 0.050 . 1045 92 92 ARG CG C 27.065 0.050 . 1046 92 92 ARG CD C 43.238 0.050 . 1047 92 92 ARG N N 120.512 0.050 . 1048 93 93 LEU H H 8.073 0.050 . 1049 93 93 LEU HA H 4.267 0.050 . 1050 93 93 LEU HB2 H 1.542 0.050 . 1051 93 93 LEU HB3 H 1.618 0.050 . 1052 93 93 LEU HD1 H 0.866 0.050 . 1053 93 93 LEU HD2 H 0.825 0.050 . 1054 93 93 LEU C C 177.201 0.050 . 1055 93 93 LEU CA C 55.454 0.050 . 1056 93 93 LEU CB C 42.220 0.050 . 1057 93 93 LEU CD1 C 24.937 0.050 . 1058 93 93 LEU N N 122.323 0.050 . 1059 94 94 GLU H H 8.250 0.050 . 1060 94 94 GLU HA H 4.246 0.050 . 1061 94 94 GLU HB2 H 1.916 0.050 . 1062 94 94 GLU HB3 H 2.006 0.050 . 1063 94 94 GLU HG2 H 2.199 0.050 . 1064 94 94 GLU HG3 H 2.240 0.050 . 1065 94 94 GLU C C 176.086 0.050 . 1066 94 94 GLU CA C 56.400 0.050 . 1067 94 94 GLU CB C 30.211 0.050 . 1068 94 94 GLU CG C 36.174 0.050 . 1069 94 94 GLU N N 120.961 0.050 . 1070 95 95 LEU H H 7.884 0.050 . 1071 95 95 LEU HA H 4.306 0.050 . 1072 95 95 LEU HB2 H 1.550 0.050 . 1073 95 95 LEU HB3 H 1.604 0.050 . 1074 95 95 LEU HD1 H 0.877 0.050 . 1075 95 95 LEU HD2 H 0.854 0.050 . 1076 95 95 LEU CA C 55.288 0.050 . 1077 95 95 LEU CB C 42.242 0.050 . 1078 95 95 LEU N N 121.548 0.050 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY f2f' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY f1ff2f' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 96 1 GNG H1' H 6.048 0.050 . 2 96 1 GNG H2'1 H 2.605 0.050 . 3 96 1 GNG H2'2 H 2.585 0.050 . 4 96 1 GNG H3' H 4.808 0.050 . 5 96 1 GNG H4' H 4.185 0.050 . 6 96 1 GNG H5'1 H 3.740 0.050 . 7 96 1 GNG H5'2 H 3.727 0.050 . 8 96 1 GNG H8 H 7.802 0.050 . 9 97 2 DT H1' H 5.911 0.050 . 10 97 2 DT H2' H 2.090 0.050 . 11 97 2 DT H2'' H 1.767 0.050 . 12 97 2 DT H3' H 4.710 0.050 . 13 97 2 DT H4' H 4.097 0.050 . 14 97 2 DT H5' H 3.986 0.050 . 15 97 2 DT H5'' H 3.953 0.050 . 16 97 2 DT H6 H 7.265 0.050 . 17 97 2 DT H71 H 1.642 0.050 . 18 97 2 DT H72 H 1.642 0.050 . 19 97 2 DT H73 H 1.642 0.050 . 20 98 3 DA H1' H 5.857 0.050 . 21 98 3 DA H2 H 7.771 0.050 . 22 98 3 DA H2' H 2.536 0.050 . 23 98 3 DA H2'' H 2.442 0.050 . 24 98 3 DA H3' H 4.875 0.050 . 25 98 3 DA H4' H 4.237 0.050 . 26 98 3 DA H5' H 3.992 0.050 . 27 98 3 DA H5'' H 3.901 0.050 . 28 98 3 DA H8 H 8.099 0.050 . 29 99 4 DA H1' H 5.725 0.050 . 30 99 4 DA H2' H 2.487 0.050 . 31 99 4 DA H2'' H 2.371 0.050 . 32 99 4 DA H3' H 4.899 0.050 . 33 99 4 DA H4' H 4.262 0.050 . 34 99 4 DA H5' H 4.061 0.050 . 35 99 4 DA H5'' H 4.045 0.050 . 36 99 4 DA H8 H 8.021 0.050 . 37 100 5 DA H1' H 5.833 0.050 . 38 100 5 DA H2' H 2.499 0.050 . 39 100 5 DA H2'' H 2.378 0.050 . 40 100 5 DA H3' H 4.902 0.050 . 41 100 5 DA H4' H 4.268 0.050 . 42 100 5 DA H5' H 4.058 0.050 . 43 100 5 DA H5'' H 4.044 0.050 . 44 100 5 DA H8 H 8.002 0.050 . 45 101 6 DA H1' H 6.152 0.050 . 46 101 6 DA H2' H 2.579 0.050 . 47 101 6 DA H2'' H 2.392 0.050 . 48 101 6 DA H3' H 4.679 0.050 . 49 101 6 DA H4' H 4.258 0.050 . 50 101 6 DA H5' H 4.153 0.050 . 51 101 6 DA H5'' H 4.079 0.050 . 52 101 6 DA H8 H 8.160 0.050 . stop_ save_