data_15406 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of E.coli PapI ; _BMRB_accession_number 15406 _BMRB_flat_file_name bmr15406.str _Entry_type original _Submission_date 2007-07-26 _Accession_date 2007-07-26 _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 Kawamura T. . . 2 Zhou H. . . 3 Le L. U.K. . 4 Dahlquist F. W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 335 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-26 original author . stop_ _Original_release_date 2008-06-26 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of E.coli PapI, a key regulator of the pap pili phase variation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17109885 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kawamura T. . . 2 Le L. U.K. . 3 Zhou H. . . 4 Dahlquist F. W. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 365 _Journal_issue 4 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1130 _Page_last 1142 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PapI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PapI monomer' $P_fimbrial_regulatory_protein_KS71A 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_P_fimbrial_regulatory_protein_KS71A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P_fimbrial_regulatory_protein_KS71A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MKNEILEFLNRHNGGKTAEI AEALAVTDYQARYYLLLLEK AGMVQRSPLRRGMATYWFLK GEKQAGQSCSSTTLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ASN 4 GLU 5 ILE 6 LEU 7 GLU 8 PHE 9 LEU 10 ASN 11 ARG 12 HIS 13 ASN 14 GLY 15 GLY 16 LYS 17 THR 18 ALA 19 GLU 20 ILE 21 ALA 22 GLU 23 ALA 24 LEU 25 ALA 26 VAL 27 THR 28 ASP 29 TYR 30 GLN 31 ALA 32 ARG 33 TYR 34 TYR 35 LEU 36 LEU 37 LEU 38 LEU 39 GLU 40 LYS 41 ALA 42 GLY 43 MET 44 VAL 45 GLN 46 ARG 47 SER 48 PRO 49 LEU 50 ARG 51 ARG 52 GLY 53 MET 54 ALA 55 THR 56 TYR 57 TRP 58 PHE 59 LEU 60 LYS 61 GLY 62 GLU 63 LYS 64 GLN 65 ALA 66 GLY 67 GLN 68 SER 69 CYS 70 SER 71 SER 72 THR 73 THR 74 LEU 75 GLU 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS 81 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2HTJ "Nmr Structure Of E.Coli Papi" 100.00 81 100.00 100.00 4.40e-52 EMBL CAA32630 "Pap(17)I 10kDa protein [Escherichia coli]" 90.12 77 98.63 100.00 2.83e-45 EMBL CAA32633 "Pap(21)I 10kDa protein [Escherichia coli]" 90.12 77 100.00 100.00 6.65e-46 EMBL CAR04501 "pap operon regulatory protein PapI [Escherichia coli S88]" 90.12 77 97.26 98.63 2.34e-44 EMBL CAR14504 "pap operon regulatory protein PapI [Escherichia coli UMN026]" 90.12 77 98.63 100.00 2.83e-45 EMBL CAR20684 "pap operon regulatory protein PapI [Escherichia coli IAI39]" 90.12 77 97.26 98.63 2.34e-44 GB AAA24048 "fimbrial regulatory protein [Escherichia coli]" 90.12 77 100.00 100.00 6.65e-46 GB AAA92572 "fimbrial regulatory protein [Escherichia coli]" 90.12 77 100.00 100.00 6.65e-46 GB AAC95391 "fimbrial regulatory protein FooI [Escherichia coli]" 90.12 77 100.00 100.00 6.65e-46 GB AAL67419 "PapI [Escherichia coli]" 90.12 77 100.00 100.00 6.65e-46 GB AAN82041 "PapI protein [Escherichia coli CFT073]" 90.12 77 98.63 100.00 2.83e-45 REF WP_000006206 "Major pilus subunit operon regulatory protein [Escherichia coli]" 90.12 77 98.63 100.00 2.83e-45 REF WP_000006207 "MULTISPECIES: Major pilus subunit operon regulatory protein [Bacteria]" 90.12 77 97.26 98.63 2.34e-44 REF WP_000006208 "P fimbrial regulatory protein KS71A [Escherichia coli]" 90.12 77 100.00 100.00 6.65e-46 REF WP_020232424 "Major pilus subunit operon regulatory protein [Escherichia coli]" 90.12 77 97.26 97.26 4.02e-44 REF WP_032199237 "pilus assembly protein, partial [Escherichia coli]" 70.37 61 98.25 100.00 1.93e-32 SP P62584 "RecName: Full=P fimbrial regulatory protein KS71A" 90.12 77 100.00 100.00 6.65e-46 SP P62585 "RecName: Full=P fimbrial regulatory protein KS71A" 90.12 77 100.00 100.00 6.65e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $P_fimbrial_regulatory_protein_KS71A 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $P_fimbrial_regulatory_protein_KS71A 'recombinant technology' . Escherichia coli BL21(DE3) pET28b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM potassium phosphate pH6.0, 150mM potassium chloride, 5mM b-mercaptoethanol, 100uM EDTA, 8% D2O, 0.02% sodium azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $P_fimbrial_regulatory_protein_KS71A 400 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM none 'potassium chloride' 150 mM none beta-mercaptoethanol 5 mM none EDTA 100 uM none D2O 8 %v/v '[U-99% 2H]' 'sodium azide' 0.02 %w/v none stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50mM potassium phosphate pD6.0, 150mM potassium chloride, 2mM DTT, D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $P_fimbrial_regulatory_protein_KS71A 400 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM none 'potassium chloride' 150 mM none DTT 2 mM none D2O 99 % '[U-99% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 400uM PapI in 50mM potassium phosphate pH 6.0, 150mM potassium chloride, 100uM EDTA, 5mM Bme, D2O, azide ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $P_fimbrial_regulatory_protein_KS71A 400 uM '[U-99% 15N]' 'potassium phosphate' 50 mM none 'potassium chloride' 150 mM none EDTA 100 uM none beta-mercaptoethanol 5 mM none D2O 8 %v/v none 'sodium azide' 0.02 %w/v none stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ansig4opengl _Saveframe_category software _Name ansig4opengl _Version 1.0.4 loop_ _Vendor _Address _Electronic_address 'Per Kraulis' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Frank Delaglio' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_4D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C-separated_NOESY _Sample_label $sample_2 save_ save_4D_13C/15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C/15N-separated_NOESY _Sample_label $sample_1 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_3 save_ save_3D_15N-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_CCC-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citations $citations 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 '3D HNCACB' '3D CCC-TOCSY' '3D HCCH-TOCSY' 4D_13C/15N-separated_NOESY stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PapI monomer' _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 2 2 LYS HA H 3.712 0.02 1 2 2 2 LYS HB2 H 1.786 0.02 2 3 2 2 LYS HB3 H 1.924 0.02 2 4 2 2 LYS HD2 H 1.765 0.02 2 5 2 2 LYS HD3 H 1.765 0.02 2 6 2 2 LYS HE2 H 2.946 0.02 2 7 2 2 LYS HE3 H 3.011 0.02 2 8 2 2 LYS HG2 H 1.304 0.02 2 9 2 2 LYS HG3 H 1.642 0.02 2 10 2 2 LYS C C 177.26 0.1 1 11 2 2 LYS CA C 60.59 0.1 1 12 2 2 LYS CB C 32.69 0.118 1 13 2 2 LYS CD C 29.55 0.1 1 14 2 2 LYS CE C 41.86 0.1 1 15 2 2 LYS CG C 26.03 0.162 1 16 3 3 ASN H H 8.868 0.02 1 17 3 3 ASN HA H 4.353 0.02 1 18 3 3 ASN HB2 H 2.710 0.02 2 19 3 3 ASN HB3 H 2.710 0.02 2 20 3 3 ASN C C 177.65 0.1 1 21 3 3 ASN CA C 56.14 0.122 1 22 3 3 ASN CB C 37.66 0.1 1 23 3 3 ASN N N 117.06 0.1 1 24 4 4 GLU H H 9.411 0.02 1 25 4 4 GLU HA H 4.011 0.02 1 26 4 4 GLU HB2 H 1.887 0.02 2 27 4 4 GLU HB3 H 2.105 0.02 2 28 4 4 GLU HG2 H 2.282 0.02 2 29 4 4 GLU HG3 H 2.557 0.02 2 30 4 4 GLU C C 180.05 0.1 1 31 4 4 GLU CA C 60.74 0.1 1 32 4 4 GLU CB C 28.65 0.119 1 33 4 4 GLU CG C 37.55 0.145 1 34 4 4 GLU N N 122.16 0.1 1 35 5 5 ILE H H 7.992 0.02 1 36 5 5 ILE HA H 3.464 0.02 1 37 5 5 ILE HB H 1.780 0.02 1 38 5 5 ILE HD1 H 0.610 0.02 2 39 5 5 ILE HG12 H 0.513 0.02 2 40 5 5 ILE HG13 H 1.783 0.02 2 41 5 5 ILE HG2 H 0.605 0.02 2 42 5 5 ILE C C 177.26 0.1 1 43 5 5 ILE CA C 66.06 0.115 1 44 5 5 ILE CB C 37.64 0.1 1 45 5 5 ILE CD1 C 14.82 0.157 1 46 5 5 ILE CG1 C 30.62 0.120 1 47 5 5 ILE CG2 C 18.01 0.123 1 48 5 5 ILE N N 121.53 0.1 1 49 6 6 LEU H H 7.948 0.02 1 50 6 6 LEU HA H 3.929 0.02 1 51 6 6 LEU HB2 H 1.498 0.02 2 52 6 6 LEU HB3 H 1.975 0.02 2 53 6 6 LEU HD1 H 0.783 0.02 2 54 6 6 LEU HD2 H 0.921 0.02 2 55 6 6 LEU HG H 1.853 0.02 1 56 6 6 LEU C C 179.64 0.1 1 57 6 6 LEU CA C 58.46 0.101 1 58 6 6 LEU CB C 40.64 0.118 1 59 6 6 LEU CD1 C 23.35 0.115 1 60 6 6 LEU CD2 C 25.64 0.1 1 61 6 6 LEU CG C 26.73 0.1 1 62 6 6 LEU N N 119.35 0.1 1 63 7 7 GLU H H 8.348 0.02 1 64 7 7 GLU HA H 4.154 0.02 1 65 7 7 GLU HB2 H 2.113 0.02 2 66 7 7 GLU HB3 H 2.113 0.02 2 67 7 7 GLU HG2 H 2.328 0.02 2 68 7 7 GLU HG3 H 2.384 0.02 2 69 7 7 GLU C C 178.95 0.1 1 70 7 7 GLU CA C 59.55 0.112 1 71 7 7 GLU CB C 29.28 0.1 1 72 7 7 GLU CG C 36.11 0.1 1 73 7 7 GLU N N 119.39 0.1 1 74 8 8 PHE H H 7.941 0.02 1 75 8 8 PHE HA H 4.167 0.02 1 76 8 8 PHE HB2 H 3.168 0.02 2 77 8 8 PHE HB3 H 3.337 0.02 2 78 8 8 PHE HD1 H 6.989 0.02 2 79 8 8 PHE HD2 H 6.989 0.02 2 80 8 8 PHE HE1 H 6.920 0.02 2 81 8 8 PHE HE2 H 6.920 0.02 2 82 8 8 PHE HZ H 6.722 0.02 1 83 8 8 PHE C C 179.06 0.1 1 84 8 8 PHE CA C 62.63 0.1 1 85 8 8 PHE CB C 38.73 0.128 1 86 8 8 PHE CD1 C 131.24 0.120 2 87 8 8 PHE CD2 C 131.24 0.120 2 88 8 8 PHE CE1 C 131.52 0.1 2 89 8 8 PHE CE2 C 131.52 0.1 2 90 8 8 PHE CZ C 129.41 0.1 1 91 8 8 PHE N N 120.69 0.1 1 92 9 9 LEU H H 8.585 0.02 1 93 9 9 LEU HA H 4.147 0.02 1 94 9 9 LEU HB2 H 1.623 0.02 2 95 9 9 LEU HB3 H 2.040 0.02 2 96 9 9 LEU HD1 H 0.717 0.02 2 97 9 9 LEU HD2 H 0.963 0.02 2 98 9 9 LEU HG H 2.045 0.02 1 99 9 9 LEU C C 177.80 0.1 1 100 9 9 LEU CA C 57.07 0.115 1 101 9 9 LEU CB C 41.90 0.1 1 102 9 9 LEU CD1 C 27.26 0.150 1 103 9 9 LEU CD2 C 22.56 0.127 1 104 9 9 LEU CG C 26.90 0.152 1 105 9 9 LEU N N 118.61 0.1 1 106 10 10 ASN H H 8.128 0.02 1 107 10 10 ASN HA H 4.625 0.02 1 108 10 10 ASN HB2 H 2.876 0.02 2 109 10 10 ASN HB3 H 2.955 0.02 2 110 10 10 ASN C C 176.65 0.1 1 111 10 10 ASN CA C 55.53 0.107 1 112 10 10 ASN CB C 39.98 0.122 1 113 10 10 ASN N N 117.33 0.106 1 114 11 11 ARG H H 7.683 0.02 1 115 11 11 ARG HA H 4.189 0.02 1 116 11 11 ARG HB2 H 1.626 0.02 2 117 11 11 ARG HB3 H 1.626 0.02 2 118 11 11 ARG HD2 H 3.131 0.02 2 119 11 11 ARG HD3 H 3.131 0.02 2 120 11 11 ARG HG2 H 1.538 0.02 2 121 11 11 ARG HG3 H 1.614 0.02 2 122 11 11 ARG C C 175.94 0.1 1 123 11 11 ARG CA C 56.90 0.101 1 124 11 11 ARG CB C 31.04 0.111 1 125 11 11 ARG CD C 43.13 0.1 1 126 11 11 ARG CG C 27.41 0.102 1 127 11 11 ARG N N 116.75 0.1 1 128 12 12 HIS H H 7.811 0.02 1 129 12 12 HIS HA H 4.583 0.02 1 130 12 12 HIS HB2 H 2.309 0.02 2 131 12 12 HIS HB3 H 3.186 0.02 2 132 12 12 HIS C C 173.33 0.1 1 133 12 12 HIS CA C 54.97 0.112 1 134 12 12 HIS CB C 30.12 0.1 1 135 12 12 HIS N N 116.19 0.1 1 136 13 13 ASN H H 8.337 0.02 1 137 13 13 ASN HA H 4.681 0.02 1 138 13 13 ASN HB2 H 2.740 0.02 2 139 13 13 ASN HB3 H 2.972 0.02 2 140 13 13 ASN C C 176.55 0.1 1 141 13 13 ASN CA C 55.42 0.1 1 142 13 13 ASN CB C 39.69 0.1 1 143 13 13 ASN N N 120.66 0.1 1 144 14 14 GLY H H 8.130 0.02 1 145 14 14 GLY HA2 H 4.018 0.02 2 146 14 14 GLY HA3 H 4.213 0.02 2 147 14 14 GLY C C 173.06 0.1 1 148 14 14 GLY CA C 45.49 0.1 1 149 14 14 GLY N N 127.42 0.1 1 150 15 15 GLY H H 8.261 0.02 1 151 15 15 GLY HA2 H 3.732 0.02 2 152 15 15 GLY HA3 H 4.574 0.02 2 153 15 15 GLY C C 172.21 0.1 1 154 15 15 GLY CA C 45.99 0.1 1 155 15 15 GLY N N 122.52 0.1 1 156 16 16 LYS H H 9.110 0.02 1 157 16 16 LYS HA H 5.319 0.02 1 158 16 16 LYS HB2 H 1.654 0.02 2 159 16 16 LYS HB3 H 2.120 0.02 2 160 16 16 LYS HD2 H 1.658 0.02 2 161 16 16 LYS HD3 H 1.748 0.02 2 162 16 16 LYS HE2 H 3.014 0.02 2 163 16 16 LYS HE3 H 3.014 0.02 2 164 16 16 LYS HG2 H 1.352 0.02 2 165 16 16 LYS HG3 H 1.479 0.02 2 166 16 16 LYS C C 178.65 0.1 1 167 16 16 LYS CA C 55.52 0.105 1 168 16 16 LYS CB C 34.03 0.171 1 169 16 16 LYS CD C 29.81 0.122 1 170 16 16 LYS CE C 41.91 0.108 1 171 16 16 LYS CG C 25.72 0.1 1 172 16 16 LYS N N 121.93 0.109 1 173 17 17 THR H H 8.927 0.02 1 174 17 17 THR HA H 3.495 0.02 1 175 17 17 THR HB H 4.354 0.02 1 176 17 17 THR HG2 H 1.162 0.02 2 177 17 17 THR C C 175.95 0.1 1 178 17 17 THR CA C 67.78 0.182 1 179 17 17 THR CB C 67.99 0.1 1 180 17 17 THR CG2 C 23.77 0.121 1 181 17 17 THR N N 119.37 0.1 1 182 18 18 ALA H H 8.937 0.02 1 183 18 18 ALA HA H 4.144 0.02 1 184 18 18 ALA HB H 1.481 0.02 1 185 18 18 ALA C C 180.41 0.1 1 186 18 18 ALA CA C 55.23 0.172 1 187 18 18 ALA CB C 19.31 0.137 1 188 18 18 ALA N N 119.11 0.1 1 189 19 19 GLU H H 6.920 0.02 1 190 19 19 GLU HA H 4.127 0.02 1 191 19 19 GLU HB2 H 2.097 0.02 2 192 19 19 GLU HB3 H 2.388 0.02 2 193 19 19 GLU HG2 H 2.388 0.02 2 194 19 19 GLU HG3 H 2.388 0.02 2 195 19 19 GLU C C 178.94 0.1 1 196 19 19 GLU CA C 58.20 0.1 1 197 19 19 GLU CB C 30.51 0.119 1 198 19 19 GLU CG C 36.94 0.100 1 199 19 19 GLU N N 116.67 0.1 1 200 20 20 ILE H H 7.551 0.02 1 201 20 20 ILE HA H 2.563 0.02 1 202 20 20 ILE HB H 1.564 0.02 1 203 20 20 ILE HD1 H 0.584 0.02 2 204 20 20 ILE HG12 H 0.333 0.02 2 205 20 20 ILE HG13 H 1.327 0.02 2 206 20 20 ILE HG2 H 0.457 0.02 2 207 20 20 ILE C C 176.51 0.1 1 208 20 20 ILE CA C 64.50 0.109 1 209 20 20 ILE CB C 38.17 0.148 1 210 20 20 ILE CD1 C 15.13 0.153 1 211 20 20 ILE CG1 C 29.70 0.118 1 212 20 20 ILE CG2 C 17.72 0.130 1 213 20 20 ILE N N 122.16 0.1 1 214 21 21 ALA H H 8.183 0.02 1 215 21 21 ALA HA H 3.602 0.02 1 216 21 21 ALA HB H 1.313 0.02 1 217 21 21 ALA C C 179.32 0.1 1 218 21 21 ALA CA C 55.35 0.118 1 219 21 21 ALA CB C 17.78 0.161 1 220 21 21 ALA N N 120.26 0.1 1 221 22 22 GLU H H 7.677 0.02 1 222 22 22 GLU HA H 4.046 0.02 1 223 22 22 GLU HB2 H 2.029 0.02 2 224 22 22 GLU HB3 H 2.143 0.02 2 225 22 22 GLU HG2 H 2.268 0.02 2 226 22 22 GLU HG3 H 2.410 0.02 2 227 22 22 GLU C C 179.59 0.1 1 228 22 22 GLU CA C 59.05 0.1 1 229 22 22 GLU CB C 29.66 0.1 1 230 22 22 GLU CG C 36.36 0.145 1 231 22 22 GLU N N 115.70 0.109 1 232 23 23 ALA H H 7.551 0.02 1 233 23 23 ALA HA H 4.104 0.02 1 234 23 23 ALA HB H 1.318 0.02 1 235 23 23 ALA C C 179.28 0.1 1 236 23 23 ALA CA C 54.82 0.1 1 237 23 23 ALA CB C 18.74 0.151 1 238 23 23 ALA N N 121.52 0.1 1 239 24 24 LEU H H 7.575 0.02 1 240 24 24 LEU HA H 4.189 0.02 1 241 24 24 LEU HB2 H 1.500 0.02 2 242 24 24 LEU HB3 H 1.701 0.02 2 243 24 24 LEU HD1 H 0.637 0.02 2 244 24 24 LEU HD2 H 0.701 0.02 2 245 24 24 LEU HG H 1.697 0.02 1 246 24 24 LEU C C 175.41 0.1 1 247 24 24 LEU CA C 54.80 0.116 1 248 24 24 LEU CB C 42.69 0.119 1 249 24 24 LEU CD1 C 24.89 0.114 1 250 24 24 LEU CD2 C 24.08 0.155 1 251 24 24 LEU CG C 28.49 0.158 1 252 24 24 LEU N N 117.05 0.1 1 253 25 25 ALA H H 7.934 0.02 1 254 25 25 ALA HA H 4.089 0.02 1 255 25 25 ALA HB H 1.438 0.02 1 256 25 25 ALA C C 176.62 0.1 1 257 25 25 ALA CA C 52.98 0.1 1 258 25 25 ALA CB C 16.71 0.174 1 259 25 25 ALA N N 122.08 0.1 1 260 26 26 VAL H H 8.014 0.02 1 261 26 26 VAL HA H 4.923 0.02 1 262 26 26 VAL HB H 2.477 0.02 1 263 26 26 VAL HG1 H 0.770 0.02 2 264 26 26 VAL HG2 H 0.909 0.02 2 265 26 26 VAL C C 175.49 0.1 1 266 26 26 VAL CA C 58.55 0.101 1 267 26 26 VAL CB C 34.97 0.1 1 268 26 26 VAL CG1 C 18.51 0.137 1 269 26 26 VAL CG2 C 21.64 0.116 1 270 26 26 VAL N N 110.00 0.1 1 271 27 27 THR H H 8.041 0.02 1 272 27 27 THR HA H 4.444 0.02 1 273 27 27 THR HB H 4.617 0.02 1 274 27 27 THR HG2 H 1.344 0.02 2 275 27 27 THR C C 175.90 0.1 1 276 27 27 THR CA C 60.82 0.130 1 277 27 27 THR CB C 71.35 0.1 1 278 27 27 THR CG2 C 22.05 0.148 1 279 27 27 THR N N 127.24 0.1 1 280 28 28 ASP H H 8.794 0.02 1 281 28 28 ASP HA H 3.950 0.02 1 282 28 28 ASP HB2 H 2.622 0.02 2 283 28 28 ASP HB3 H 2.622 0.02 2 284 28 28 ASP C C 177.89 0.1 1 285 28 28 ASP CA C 57.98 0.1 1 286 28 28 ASP CB C 39.71 0.1 1 287 28 28 ASP N N 121.54 0.1 1 288 29 29 TYR H H 8.037 0.02 1 289 29 29 TYR HA H 4.107 0.02 1 290 29 29 TYR HB2 H 2.964 0.072 2 291 29 29 TYR HB3 H 3.155 0.02 2 292 29 29 TYR HD1 H 7.098 0.02 2 293 29 29 TYR HD2 H 7.098 0.02 2 294 29 29 TYR HE1 H 6.841 0.02 2 295 29 29 TYR HE2 H 6.841 0.02 2 296 29 29 TYR C C 178.05 0.1 1 297 29 29 TYR CA C 60.96 0.1 1 298 29 29 TYR CB C 38.11 0.1 1 299 29 29 TYR CD1 C 133.59 0.140 2 300 29 29 TYR CD2 C 133.59 0.140 2 301 29 29 TYR CE1 C 118.10 0.1 2 302 29 29 TYR CE2 C 118.10 0.1 2 303 29 29 TYR N N 116.93 0.1 1 304 30 30 GLN H H 7.667 0.02 1 305 30 30 GLN HA H 3.972 0.02 1 306 30 30 GLN HB2 H 1.941 0.02 2 307 30 30 GLN HB3 H 2.264 0.02 2 308 30 30 GLN HG2 H 2.440 0.02 2 309 30 30 GLN HG3 H 2.440 0.02 2 310 30 30 GLN C C 177.85 0.1 1 311 30 30 GLN CA C 58.68 0.109 1 312 30 30 GLN CB C 29.20 0.150 1 313 30 30 GLN CG C 34.77 0.1 1 314 30 30 GLN N N 120.87 0.1 1 315 31 31 ALA H H 8.216 0.02 1 316 31 31 ALA HA H 3.819 0.02 1 317 31 31 ALA HB H 1.157 0.02 1 318 31 31 ALA C C 178.35 0.1 1 319 31 31 ALA CA C 55.72 0.1 1 320 31 31 ALA CB C 17.37 0.1 1 321 31 31 ALA N N 119.61 0.1 1 322 32 32 ARG H H 8.452 0.02 1 323 32 32 ARG HA H 3.567 0.02 1 324 32 32 ARG HB2 H 1.881 0.02 2 325 32 32 ARG HB3 H 1.881 0.02 2 326 32 32 ARG HD2 H 3.382 0.02 2 327 32 32 ARG HD3 H 3.382 0.02 2 328 32 32 ARG HG2 H 1.657 0.02 2 329 32 32 ARG HG3 H 1.727 0.02 2 330 32 32 ARG C C 176.52 0.1 1 331 32 32 ARG CA C 60.11 0.1 1 332 32 32 ARG CB C 30.26 0.115 1 333 32 32 ARG CD C 43.51 0.110 1 334 32 32 ARG CG C 28.74 0.1 1 335 32 32 ARG N N 116.54 0.100 1 336 33 33 TYR H H 7.795 0.02 1 337 33 33 TYR HA H 3.862 0.02 1 338 33 33 TYR HB2 H 2.805 0.02 2 339 33 33 TYR HB3 H 2.937 0.02 2 340 33 33 TYR HD1 H 6.447 0.02 2 341 33 33 TYR HD2 H 6.447 0.02 2 342 33 33 TYR HE1 H 6.561 0.02 2 343 33 33 TYR HE2 H 6.561 0.02 2 344 33 33 TYR C C 177.81 0.1 1 345 33 33 TYR CA C 61.50 0.145 1 346 33 33 TYR CB C 37.86 0.1 1 347 33 33 TYR CD1 C 133.14 0.1 2 348 33 33 TYR CD2 C 133.14 0.1 2 349 33 33 TYR CE1 C 117.55 0.1 2 350 33 33 TYR CE2 C 117.55 0.1 2 351 33 33 TYR N N 118.31 0.1 1 352 34 34 TYR H H 7.462 0.02 1 353 34 34 TYR HA H 3.930 0.02 1 354 34 34 TYR HB2 H 2.701 0.02 2 355 34 34 TYR HB3 H 2.701 0.02 2 356 34 34 TYR HD1 H 7.200 0.02 2 357 34 34 TYR HD2 H 7.200 0.02 2 358 34 34 TYR HE1 H 6.957 0.02 2 359 34 34 TYR HE2 H 6.957 0.02 2 360 34 34 TYR C C 178.46 0.1 1 361 34 34 TYR CA C 61.95 0.109 1 362 34 34 TYR CB C 39.29 0.1 1 363 34 34 TYR CD1 C 133.14 0.114 2 364 34 34 TYR CD2 C 133.14 0.114 2 365 34 34 TYR CE1 C 118.42 0.1 2 366 34 34 TYR CE2 C 118.42 0.1 2 367 34 34 TYR N N 115.81 0.1 1 368 35 35 LEU H H 8.448 0.02 1 369 35 35 LEU HA H 3.419 0.02 1 370 35 35 LEU HB2 H -0.787 0.02 2 371 35 35 LEU HB3 H 0.947 0.02 2 372 35 35 LEU HD1 H -0.337 0.02 2 373 35 35 LEU HD2 H 0.086 0.02 2 374 35 35 LEU HG H 1.099 0.02 1 375 35 35 LEU C C 178.21 0.1 1 376 35 35 LEU CA C 58.84 0.127 1 377 35 35 LEU CB C 39.23 0.163 1 378 35 35 LEU CD1 C 23.82 0.165 1 379 35 35 LEU CD2 C 22.68 0.127 1 380 35 35 LEU CG C 27.25 0.1 1 381 35 35 LEU N N 123.01 0.104 1 382 36 36 LEU H H 8.314 0.02 1 383 36 36 LEU HA H 4.139 0.02 1 384 36 36 LEU HB2 H 1.392 0.02 2 385 36 36 LEU HB3 H 1.852 0.02 2 386 36 36 LEU HD1 H 0.916 0.02 2 387 36 36 LEU HD2 H 1.066 0.02 2 388 36 36 LEU HG H 1.882 0.02 1 389 36 36 LEU C C 181.24 0.1 1 390 36 36 LEU CA C 57.90 0.136 1 391 36 36 LEU CB C 41.29 0.143 1 392 36 36 LEU CD1 C 25.86 0.116 1 393 36 36 LEU CD2 C 23.46 0.1 1 394 36 36 LEU CG C 27.30 0.1 1 395 36 36 LEU N N 118.62 0.1 1 396 37 37 LEU H H 7.234 0.02 1 397 37 37 LEU HA H 4.002 0.02 1 398 37 37 LEU HB2 H 1.445 0.02 2 399 37 37 LEU HB3 H 1.833 0.02 2 400 37 37 LEU HD1 H 0.642 0.02 2 401 37 37 LEU HD2 H 0.719 0.022 2 402 37 37 LEU HG H 1.482 0.02 1 403 37 37 LEU C C 180.92 0.1 1 404 37 37 LEU CA C 58.22 0.118 1 405 37 37 LEU CB C 41.76 0.106 1 406 37 37 LEU CD1 C 25.76 0.149 1 407 37 37 LEU CD2 C 22.92 0.106 1 408 37 37 LEU CG C 26.32 0.126 1 409 37 37 LEU N N 120.67 0.1 1 410 38 38 LEU H H 8.294 0.02 1 411 38 38 LEU HA H 4.085 0.02 1 412 38 38 LEU HB2 H 1.243 0.02 2 413 38 38 LEU HB3 H 2.047 0.02 2 414 38 38 LEU HD1 H 0.792 0.02 2 415 38 38 LEU HD2 H 0.903 0.02 2 416 38 38 LEU HG H 1.887 0.02 1 417 38 38 LEU C C 179.09 0.1 1 418 38 38 LEU CA C 57.56 0.1 1 419 38 38 LEU CB C 42.83 0.137 1 420 38 38 LEU CD1 C 25.96 0.127 1 421 38 38 LEU CD2 C 23.53 0.166 1 422 38 38 LEU CG C 27.26 0.139 1 423 38 38 LEU N N 121.71 0.1 1 424 39 39 GLU H H 8.987 0.02 1 425 39 39 GLU HA H 4.447 0.02 1 426 39 39 GLU HB2 H 2.179 0.02 2 427 39 39 GLU HB3 H 2.567 0.02 2 428 39 39 GLU HG2 H 2.300 0.02 2 429 39 39 GLU HG3 H 2.488 0.02 2 430 39 39 GLU C C 181.10 0.1 1 431 39 39 GLU CA C 59.06 0.100 1 432 39 39 GLU CB C 30.45 0.124 1 433 39 39 GLU CG C 36.42 0.185 1 434 39 39 GLU N N 125.50 0.105 1 435 40 40 LYS H H 8.242 0.02 1 436 40 40 LYS HA H 4.169 0.02 1 437 40 40 LYS HB2 H 2.011 0.02 2 438 40 40 LYS HB3 H 2.011 0.02 2 439 40 40 LYS HD2 H 1.717 0.02 2 440 40 40 LYS HD3 H 1.717 0.02 2 441 40 40 LYS HE2 H 3.014 0.02 2 442 40 40 LYS HE3 H 3.014 0.02 2 443 40 40 LYS HG2 H 1.577 0.02 2 444 40 40 LYS HG3 H 1.693 0.02 2 445 40 40 LYS C C 178.12 0.1 1 446 40 40 LYS CA C 59.24 0.1 1 447 40 40 LYS CB C 32.25 0.1 1 448 40 40 LYS CD C 29.35 0.1 1 449 40 40 LYS CE C 42.03 0.101 1 450 40 40 LYS CG C 25.33 0.145 1 451 40 40 LYS N N 123.51 0.104 1 452 41 41 ALA H H 7.540 0.02 1 453 41 41 ALA HA H 4.436 0.02 1 454 41 41 ALA HB H 1.591 0.02 1 455 41 41 ALA C C 177.48 0.1 1 456 41 41 ALA CA C 52.30 0.1 1 457 41 41 ALA CB C 19.41 0.177 1 458 41 41 ALA N N 118.10 0.1 1 459 42 42 GLY H H 7.965 0.02 1 460 42 42 GLY HA2 H 4.025 0.02 2 461 42 42 GLY HA3 H 4.224 0.02 2 462 42 42 GLY CA C 45.94 0.1 1 463 42 42 GLY N N 125.01 0.1 1 464 43 43 MET H H 8.186 0.02 1 465 43 43 MET HA H 4.694 0.02 1 466 43 43 MET HB2 H 1.933 0.02 2 467 43 43 MET HB3 H 2.213 0.02 2 468 43 43 MET HG2 H 2.512 0.02 2 469 43 43 MET HG3 H 2.603 0.02 2 470 43 43 MET C C 176.88 0.1 1 471 43 43 MET CA C 56.43 0.1 1 472 43 43 MET CB C 34.91 0.102 1 473 43 43 MET CG C 32.89 0.131 1 474 43 43 MET N N 114.39 0.1 1 475 44 44 VAL H H 7.080 0.02 1 476 44 44 VAL HA H 5.078 0.02 1 477 44 44 VAL HB H 2.054 0.02 1 478 44 44 VAL HG1 H 0.742 0.02 2 479 44 44 VAL HG2 H 0.841 0.02 2 480 44 44 VAL C C 173.01 0.1 1 481 44 44 VAL CA C 58.55 0.122 1 482 44 44 VAL CB C 36.29 0.1 1 483 44 44 VAL CG1 C 21.04 0.1 1 484 44 44 VAL CG2 C 23.00 0.157 1 485 44 44 VAL N N 110.99 0.1 1 486 45 45 GLN H H 9.318 0.02 1 487 45 45 GLN HA H 4.974 0.02 1 488 45 45 GLN HB2 H 1.662 0.02 2 489 45 45 GLN HB3 H 1.773 0.02 2 490 45 45 GLN HG2 H 1.956 0.02 2 491 45 45 GLN HG3 H 2.114 0.02 2 492 45 45 GLN C C 172.75 0.1 1 493 45 45 GLN CA C 53.61 0.1 1 494 45 45 GLN CB C 33.17 0.103 1 495 45 45 GLN CG C 36.13 0.1 1 496 45 45 GLN N N 121.06 0.1 1 497 46 46 ARG H H 8.414 0.02 1 498 46 46 ARG HA H 4.999 0.02 1 499 46 46 ARG HB2 H 1.076 0.02 2 500 46 46 ARG HB3 H 1.076 0.02 2 501 46 46 ARG HD2 H 2.269 0.02 2 502 46 46 ARG HD3 H 2.759 0.02 2 503 46 46 ARG HE H 8.056 0.02 1 504 46 46 ARG HG2 H 0.874 0.02 2 505 46 46 ARG HG3 H 0.929 0.02 2 506 46 46 ARG C C 177.25 0.1 1 507 46 46 ARG CA C 53.62 0.125 1 508 46 46 ARG CB C 32.82 0.131 1 509 46 46 ARG CD C 43.66 0.118 1 510 46 46 ARG CG C 25.50 0.1 1 511 46 46 ARG N N 119.31 0.1 1 512 46 46 ARG NE N 123.40 0.1 1 513 47 47 SER H H 8.793 0.02 1 514 47 47 SER HA H 4.758 0.02 1 515 47 47 SER HB2 H 4.035 0.02 2 516 47 47 SER HB3 H 4.176 0.02 2 517 47 47 SER CA C 56.59 0.125 1 518 47 47 SER CB C 63.06 0.115 1 519 47 47 SER N N 118.47 0.1 1 520 48 48 PRO HA H 4.453 0.02 1 521 48 48 PRO HB2 H 1.872 0.02 2 522 48 48 PRO HB3 H 2.307 0.02 2 523 48 48 PRO HD2 H 3.752 0.02 2 524 48 48 PRO HD3 H 3.858 0.02 2 525 48 48 PRO HG2 H 2.042 0.02 2 526 48 48 PRO HG3 H 2.042 0.02 2 527 48 48 PRO C C 176.73 0.1 1 528 48 48 PRO CA C 63.25 0.1 1 529 48 48 PRO CB C 32.03 0.1 1 530 48 48 PRO CD C 50.73 0.1 1 531 48 48 PRO CG C 27.64 0.1 1 532 49 49 LEU H H 8.164 0.02 1 533 49 49 LEU HA H 4.271 0.02 1 534 49 49 LEU HB2 H 1.589 0.02 2 535 49 49 LEU HB3 H 1.589 0.02 2 536 49 49 LEU HD1 H 0.850 0.02 2 537 49 49 LEU HD2 H 0.900 0.02 2 538 49 49 LEU HG H 1.536 0.02 1 539 49 49 LEU C C 177.15 0.1 1 540 49 49 LEU CA C 55.51 0.102 1 541 49 49 LEU CB C 42.18 0.1 1 542 49 49 LEU CD1 C 24.21 0.1 1 543 49 49 LEU CD2 C 24.75 0.110 1 544 49 49 LEU CG C 27.27 0.1 1 545 49 49 LEU N N 122.89 0.1 1 546 50 50 ARG H H 8.387 0.02 1 547 50 50 ARG HA H 4.448 0.02 1 548 50 50 ARG HB2 H 1.715 0.02 2 549 50 50 ARG HB3 H 1.802 0.02 2 550 50 50 ARG HD2 H 3.199 0.02 2 551 50 50 ARG HD3 H 3.199 0.02 2 552 50 50 ARG HG2 H 1.630 0.02 2 553 50 50 ARG HG3 H 1.630 0.02 2 554 50 50 ARG C C 175.83 0.1 1 555 50 50 ARG CA C 55.40 0.117 1 556 50 50 ARG CB C 31.94 0.131 1 557 50 50 ARG CD C 43.44 0.1 1 558 50 50 ARG CG C 27.19 0.1 1 559 50 50 ARG N N 124.67 0.144 1 560 51 51 ARG H H 8.531 0.02 1 561 51 51 ARG HA H 4.204 0.02 1 562 51 51 ARG HB2 H 1.818 0.02 2 563 51 51 ARG HB3 H 1.818 0.02 2 564 51 51 ARG HD2 H 3.203 0.02 2 565 51 51 ARG HD3 H 3.203 0.02 2 566 51 51 ARG HG2 H 1.600 0.02 2 567 51 51 ARG HG3 H 1.682 0.02 2 568 51 51 ARG C C 177.24 0.1 1 569 51 51 ARG CA C 57.11 0.101 1 570 51 51 ARG CB C 30.21 0.1 1 571 51 51 ARG CD C 43.45 0.109 1 572 51 51 ARG CG C 27.15 0.1 1 573 51 51 ARG N N 123.27 0.1 1 574 52 52 GLY H H 8.772 0.023 1 575 52 52 GLY HA2 H 3.815 0.02 2 576 52 52 GLY HA3 H 4.146 0.02 2 577 52 52 GLY C C 174.41 0.1 1 578 52 52 GLY CA C 45.80 0.1 1 579 52 52 GLY N N 112.45 0.1 1 580 53 53 MET H H 8.138 0.02 1 581 53 53 MET HA H 4.699 0.02 1 582 53 53 MET HB2 H 2.062 0.02 2 583 53 53 MET HB3 H 2.193 0.039 2 584 53 53 MET HG2 H 2.562 0.023 2 585 53 53 MET HG3 H 2.626 0.02 2 586 53 53 MET C C 175.73 0.1 1 587 53 53 MET CA C 54.76 0.135 1 588 53 53 MET CB C 33.66 0.119 1 589 53 53 MET CG C 32.49 0.1 1 590 53 53 MET N N 119.18 0.1 1 591 54 54 ALA H H 8.281 0.021 1 592 54 54 ALA HA H 4.494 0.02 1 593 54 54 ALA HB H 1.470 0.02 1 594 54 54 ALA C C 176.74 0.1 1 595 54 54 ALA CA C 52.01 0.1 1 596 54 54 ALA CB C 20.03 0.164 1 597 54 54 ALA N N 124.56 0.116 1 598 55 55 THR H H 8.370 0.02 1 599 55 55 THR HA H 3.995 0.02 1 600 55 55 THR HB H 3.940 0.02 1 601 55 55 THR HG2 H 0.441 0.02 2 602 55 55 THR C C 172.37 0.1 1 603 55 55 THR CA C 63.71 0.1 1 604 55 55 THR CB C 69.64 0.121 1 605 55 55 THR CG2 C 22.10 0.140 1 606 55 55 THR N N 118.04 0.1 1 607 56 56 TYR H H 8.361 0.02 1 608 56 56 TYR HA H 4.632 0.02 1 609 56 56 TYR HB2 H 2.750 0.02 2 610 56 56 TYR HB3 H 2.750 0.02 2 611 56 56 TYR HD1 H 6.993 0.02 2 612 56 56 TYR HD2 H 6.993 0.02 2 613 56 56 TYR HE1 H 6.813 0.02 2 614 56 56 TYR HE2 H 6.813 0.02 2 615 56 56 TYR C C 173.05 0.1 1 616 56 56 TYR CA C 57.30 0.107 1 617 56 56 TYR CB C 41.82 0.105 1 618 56 56 TYR CD1 C 133.23 0.1 2 619 56 56 TYR CD2 C 133.23 0.1 2 620 56 56 TYR CE1 C 118.04 0.1 2 621 56 56 TYR CE2 C 118.04 0.1 2 622 56 56 TYR N N 126.94 0.1 1 623 57 57 TRP H H 8.517 0.02 1 624 57 57 TRP HA H 5.133 0.02 1 625 57 57 TRP HB2 H 2.878 0.02 2 626 57 57 TRP HB3 H 2.878 0.02 2 627 57 57 TRP HD1 H 7.132 0.02 2 628 57 57 TRP HE1 H 10.134 0.02 2 629 57 57 TRP HE3 H 7.093 0.02 2 630 57 57 TRP HH2 H 6.873 0.02 2 631 57 57 TRP HZ2 H 7.206 0.02 2 632 57 57 TRP HZ3 H 6.632 0.02 2 633 57 57 TRP C C 174.94 0.1 1 634 57 57 TRP CA C 55.27 0.123 1 635 57 57 TRP CB C 31.65 0.100 1 636 57 57 TRP CD1 C 127.83 0.1 1 637 57 57 TRP CE3 C 119.97 0.1 1 638 57 57 TRP CH2 C 123.42 0.1 1 639 57 57 TRP CZ2 C 113.94 0.1 1 640 57 57 TRP CZ3 C 121.50 0.1 1 641 57 57 TRP N N 124.52 0.1 1 642 57 57 TRP NE1 N 112.12 0.1 1 643 58 58 PHE H H 8.864 0.02 1 644 58 58 PHE HA H 5.184 0.02 1 645 58 58 PHE HB2 H 2.955 0.02 2 646 58 58 PHE HB3 H 3.384 0.02 2 647 58 58 PHE HD1 H 7.187 0.02 2 648 58 58 PHE HD2 H 7.187 0.02 2 649 58 58 PHE HE1 H 7.171 0.02 2 650 58 58 PHE HE2 H 7.171 0.02 2 651 58 58 PHE HZ H 7.140 0.02 1 652 58 58 PHE C C 175.35 0.1 1 653 58 58 PHE CA C 55.80 0.115 1 654 58 58 PHE CB C 42.00 0.120 1 655 58 58 PHE CD1 C 133.07 0.1 2 656 58 58 PHE CD2 C 133.07 0.1 2 657 58 58 PHE CE1 C 131.08 0.143 2 658 58 58 PHE CE2 C 131.08 0.143 2 659 58 58 PHE CZ C 129.49 0.1 1 660 58 58 PHE N N 114.65 0.107 1 661 59 59 LEU H H 9.161 0.02 1 662 59 59 LEU HA H 4.419 0.02 1 663 59 59 LEU HB2 H 1.683 0.02 2 664 59 59 LEU HB3 H 1.746 0.02 2 665 59 59 LEU HD1 H 1.000 0.02 2 666 59 59 LEU HD2 H 1.006 0.02 2 667 59 59 LEU HG H 1.753 0.02 1 668 59 59 LEU C C 177.03 0.1 1 669 59 59 LEU CA C 55.81 0.1 1 670 59 59 LEU CB C 42.66 0.1 1 671 59 59 LEU CD1 C 24.76 0.145 1 672 59 59 LEU CD2 C 25.43 0.134 1 673 59 59 LEU CG C 27.19 0.1 1 674 59 59 LEU N N 121.01 0.1 1 675 60 60 LYS H H 7.732 0.02 1 676 60 60 LYS HA H 4.323 0.02 1 677 60 60 LYS HB2 H 1.246 0.02 2 678 60 60 LYS HB3 H 1.759 0.02 2 679 60 60 LYS HD2 H 1.606 0.02 2 680 60 60 LYS HD3 H 1.606 0.02 2 681 60 60 LYS HE2 H 3.003 0.02 2 682 60 60 LYS HE3 H 3.003 0.02 2 683 60 60 LYS HG2 H 1.382 0.02 2 684 60 60 LYS HG3 H 1.382 0.02 2 685 60 60 LYS C C 176.12 0.1 1 686 60 60 LYS CA C 56.57 0.1 1 687 60 60 LYS CB C 33.72 0.107 1 688 60 60 LYS CD C 29.28 0.1 1 689 60 60 LYS CE C 42.10 0.116 1 690 60 60 LYS CG C 25.11 0.1 1 691 60 60 LYS N N 123.88 0.1 1 692 61 61 GLY H H 8.452 0.02 1 693 61 61 GLY HA2 H 4.052 0.02 2 694 61 61 GLY HA3 H 4.052 0.02 2 695 61 61 GLY C C 173.75 0.1 1 696 61 61 GLY CA C 45.11 0.1 1 697 61 61 GLY N N 112.10 0.1 1 698 62 62 GLU H H 8.402 0.02 1 699 62 62 GLU HA H 4.341 0.02 1 700 62 62 GLU HB2 H 1.991 0.036 2 701 62 62 GLU HB3 H 2.087 0.02 2 702 62 62 GLU HG2 H 2.316 0.02 2 703 62 62 GLU HG3 H 2.316 0.02 2 704 62 62 GLU C C 176.74 0.1 1 705 62 62 GLU CA C 56.45 0.119 1 706 62 62 GLU CB C 30.59 0.133 1 707 62 62 GLU CG C 36.23 0.106 1 708 62 62 GLU N N 120.79 0.1 1 709 63 63 LYS H H 8.478 0.02 1 710 63 63 LYS HA H 4.316 0.02 1 711 63 63 LYS HB2 H 1.793 0.02 2 712 63 63 LYS HB3 H 1.849 0.02 2 713 63 63 LYS HD2 H 1.715 0.02 2 714 63 63 LYS HD3 H 1.715 0.02 2 715 63 63 LYS HE2 H 3.036 0.02 2 716 63 63 LYS HE3 H 3.036 0.02 2 717 63 63 LYS HG2 H 1.432 0.02 2 718 63 63 LYS HG3 H 1.480 0.02 2 719 63 63 LYS C C 176.67 0.1 1 720 63 63 LYS CA C 56.45 0.112 1 721 63 63 LYS CB C 32.97 0.106 1 722 63 63 LYS CD C 29.21 0.1 1 723 63 63 LYS CE C 42.27 0.1 1 724 63 63 LYS CG C 25.01 0.1 1 725 63 63 LYS N N 122.45 0.1 1 726 64 64 GLN H H 8.437 0.02 1 727 64 64 GLN HA H 4.325 0.02 1 728 64 64 GLN HB2 H 1.978 0.02 2 729 64 64 GLN HB3 H 2.123 0.02 2 730 64 64 GLN HG2 H 2.378 0.02 2 731 64 64 GLN HG3 H 2.378 0.02 2 732 64 64 GLN C C 175.79 0.1 1 733 64 64 GLN CA C 55.76 0.1 1 734 64 64 GLN CB C 29.57 0.101 1 735 64 64 GLN CG C 33.87 0.1 1 736 64 64 GLN N N 121.65 0.1 1 737 65 65 ALA H H 8.395 0.02 1 738 65 65 ALA HA H 4.326 0.02 1 739 65 65 ALA HB H 1.417 0.02 1 740 65 65 ALA C C 178.28 0.1 1 741 65 65 ALA CA C 52.77 0.103 1 742 65 65 ALA CB C 19.41 0.162 1 743 65 65 ALA N N 125.68 0.1 1 744 66 66 GLY H H 8.413 0.02 1 745 66 66 GLY HA2 H 3.972 0.02 2 746 66 66 GLY HA3 H 3.972 0.02 2 747 66 66 GLY C C 174.30 0.1 1 748 66 66 GLY CA C 45.46 0.1 1 749 66 66 GLY N N 126.82 0.104 1 750 67 67 GLN H H 8.223 0.02 1 751 67 67 GLN HA H 4.402 0.02 1 752 67 67 GLN HB2 H 2.015 0.02 2 753 67 67 GLN HB3 H 2.164 0.02 2 754 67 67 GLN HG2 H 2.375 0.02 2 755 67 67 GLN HG3 H 2.375 0.02 2 756 67 67 GLN C C 176.25 0.1 1 757 67 67 GLN CA C 55.79 0.1 1 758 67 67 GLN CB C 29.68 0.1 1 759 67 67 GLN CG C 33.88 0.1 1 760 67 67 GLN N N 119.72 0.1 1 761 68 68 SER H H 8.468 0.02 1 762 68 68 SER HA H 4.509 0.02 1 763 68 68 SER HB2 H 3.914 0.02 2 764 68 68 SER HB3 H 3.914 0.02 2 765 68 68 SER C C 174.59 0.1 1 766 68 68 SER CA C 58.49 0.1 1 767 68 68 SER CB C 63.78 0.1 1 768 68 68 SER N N 117.14 0.1 1 769 69 69 CYS H H 8.440 0.02 1 770 69 69 CYS HA H 4.609 0.02 1 771 69 69 CYS HB2 H 2.978 0.02 2 772 69 69 CYS HB3 H 2.978 0.02 2 773 69 69 CYS C C 174.63 0.1 1 774 69 69 CYS CA C 58.49 0.1 1 775 69 69 CYS CB C 28.22 0.1 1 776 69 69 CYS N N 120.93 0.1 1 777 70 70 SER H H 8.452 0.02 1 778 70 70 SER HA H 4.536 0.02 1 779 70 70 SER HB2 H 3.928 0.02 2 780 70 70 SER HB3 H 3.928 0.02 2 781 70 70 SER C C 174.70 0.1 1 782 70 70 SER CA C 58.54 0.1 1 783 70 70 SER CB C 63.86 0.1 1 784 70 70 SER N N 118.22 0.1 1 785 71 71 SER H H 8.397 0.02 1 786 71 71 SER HA H 4.550 0.02 1 787 71 71 SER HB2 H 3.912 0.02 2 788 71 71 SER HB3 H 3.964 0.02 2 789 71 71 SER C C 174.99 0.1 1 790 71 71 SER CA C 58.64 0.1 1 791 71 71 SER CB C 63.77 0.1 1 792 71 71 SER N N 117.92 0.1 1 793 72 72 THR H H 8.230 0.02 1 794 72 72 THR HA H 4.426 0.02 1 795 72 72 THR HB H 4.287 0.02 1 796 72 72 THR HG2 H 1.223 0.02 2 797 72 72 THR C C 174.92 0.1 1 798 72 72 THR CA C 62.18 0.1 1 799 72 72 THR CB C 69.62 0.118 1 800 72 72 THR CG2 C 21.63 0.1 1 801 72 72 THR N N 115.79 0.1 1 802 73 73 THR H H 8.115 0.02 1 803 73 73 THR HA H 4.334 0.02 1 804 73 73 THR HB H 4.235 0.02 1 805 73 73 THR HG2 H 1.210 0.02 2 806 73 73 THR C C 174.52 0.1 1 807 73 73 THR CA C 62.16 0.1 1 808 73 73 THR CB C 69.66 0.1 1 809 73 73 THR CG2 C 21.75 0.130 1 810 73 73 THR N N 116.60 0.1 1 811 74 74 LEU H H 8.175 0.02 1 812 74 74 LEU HA H 4.312 0.02 1 813 74 74 LEU HB2 H 1.539 0.02 2 814 74 74 LEU HB3 H 1.608 0.02 2 815 74 74 LEU HD1 H 0.857 0.02 2 816 74 74 LEU HD2 H 0.918 0.02 2 817 74 74 LEU HG H 1.593 0.02 1 818 74 74 LEU C C 177.18 0.1 1 819 74 74 LEU CA C 55.36 0.1 1 820 74 74 LEU CB C 42.38 0.1 1 821 74 74 LEU CD1 C 23.57 0.1 1 822 74 74 LEU CD2 C 24.98 0.1 1 823 74 74 LEU CG C 27.06 0.110 1 824 74 74 LEU N N 124.30 0.1 1 825 75 75 GLU H H 8.225 0.02 1 826 75 75 GLU HA H 4.199 0.02 1 827 75 75 GLU HB2 H 1.898 0.02 2 828 75 75 GLU HB3 H 1.898 0.02 2 829 75 75 GLU HG2 H 2.170 0.02 2 830 75 75 GLU HG3 H 2.207 0.02 2 831 75 75 GLU C C 176.19 0.1 1 832 75 75 GLU CA C 56.53 0.1 1 833 75 75 GLU CB C 30.38 0.1 1 834 75 75 GLU CG C 36.12 0.1 1 835 75 75 GLU N N 121.22 0.1 1 836 76 76 HIS H H 8.390 0.02 1 837 76 76 HIS HA H 4.653 0.02 1 838 76 76 HIS HB2 H 3.204 0.02 2 839 76 76 HIS HB3 H 3.204 0.02 2 840 76 76 HIS C C 173.75 0.1 1 841 76 76 HIS CA C 55.61 0.1 1 842 76 76 HIS CB C 29.62 0.1 1 843 76 76 HIS N N 119.51 0.1 1 844 77 77 HIS H H 8.308 0.02 1 845 77 77 HIS HA H 4.468 0.02 1 846 77 77 HIS CA C 57.19 0.1 1 847 77 77 HIS CB C 29.93 0.1 1 848 77 77 HIS N N 125.39 0.1 1 stop_ save_