data_15989 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the R2R3 DNA binding domain of Myb1 protein from protozoan parasite Trichomonas vaginalis ; _BMRB_accession_number 15989 _BMRB_flat_file_name bmr15989.str _Entry_type original _Submission_date 2008-10-16 _Accession_date 2008-10-16 _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 Lou Yuan-Chao . . 2 Wei Shu-Yi . . 3 Rajasekaran M. . . 4 Chou Chun-Chi . . 5 Hsu Hong-Ming . . 6 Tai Jung-Hsiang . . 7 Chen Chinpan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 705 "13C chemical shifts" 493 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2010-04-15 update BMRB 'add related PDB ID' 2009-05-05 update BMRB 'complete entry citation' 2009-04-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structural analysis of DNA recognition by a novel Myb1 DNA-binding domain in the protozoan parasite Trichomonas vaginalis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19246540 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lou Yuan-Chao . . 2 Wei Shu-Yi . . 3 Rajasekaran M. . . 4 Chou Chun-Chi . . 5 Hsu Hong-Ming . . 6 Tai Jung-Hsiang . . 7 Chen Chinpan . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 37 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2381 _Page_last 2394 _Year 2009 _Details . loop_ _Keyword HADDOCK Myb NMR 'R2R3 DNA binding domain' 'Trichomonas vaginalis' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Myb1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'R2R3 DNA binding domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'R2R3 DNA binding domain' _Molecular_mass 13218.344 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; KVKFTEEEDLKLQQLVMRYG AKDWIRISQLMITRNPRQCR ERWNNYINPALRTDPWSPEE DMLLDQKYAEYGPKWNKISK FLKNRSDNNIRNRWMMIARH RAKHQKS ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 VAL 3 LYS 4 PHE 5 THR 6 GLU 7 GLU 8 GLU 9 ASP 10 LEU 11 LYS 12 LEU 13 GLN 14 GLN 15 LEU 16 VAL 17 MET 18 ARG 19 TYR 20 GLY 21 ALA 22 LYS 23 ASP 24 TRP 25 ILE 26 ARG 27 ILE 28 SER 29 GLN 30 LEU 31 MET 32 ILE 33 THR 34 ARG 35 ASN 36 PRO 37 ARG 38 GLN 39 CYS 40 ARG 41 GLU 42 ARG 43 TRP 44 ASN 45 ASN 46 TYR 47 ILE 48 ASN 49 PRO 50 ALA 51 LEU 52 ARG 53 THR 54 ASP 55 PRO 56 TRP 57 SER 58 PRO 59 GLU 60 GLU 61 ASP 62 MET 63 LEU 64 LEU 65 ASP 66 GLN 67 LYS 68 TYR 69 ALA 70 GLU 71 TYR 72 GLY 73 PRO 74 LYS 75 TRP 76 ASN 77 LYS 78 ILE 79 SER 80 LYS 81 PHE 82 LEU 83 LYS 84 ASN 85 ARG 86 SER 87 ASP 88 ASN 89 ASN 90 ILE 91 ARG 92 ASN 93 ARG 94 TRP 95 MET 96 MET 97 ILE 98 ALA 99 ARG 100 HIS 101 ARG 102 ALA 103 LYS 104 HIS 105 GLN 106 LYS 107 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2K9N "Solution Nmr Structure Of The R2r3 Dna Binding Domain Of Myb1 Protein From Protozoan Parasite Trichomonas Vaginalis" 100.00 107 100.00 100.00 3.12e-72 PDB 2KDZ "Structure Of The R2r3 Dna Binding Domain Of Myb1 Protein From Protozoan Parasite Trichomonas Vaginalis In Complex With Mre-1MRE" 100.00 107 100.00 100.00 3.12e-72 GB AAX51243 "MYB24 [Trichomonas vaginalis]" 100.00 206 100.00 100.00 2.88e-72 GB EAY03723 "Myb-like DNA-binding domain containing protein [Trichomonas vaginalis G3]" 100.00 206 100.00 100.00 2.88e-72 REF XP_001315946 "Myb-like DNA-binding domain containing protein [Trichomonas vaginalis G3]" 100.00 206 100.00 100.00 2.88e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Trichomonas vaginalis' 5722 Eukaryota . Trichomonas vaginalis 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 'recombinant technology' . Escherichia coli BL21(DE3) pET29b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HxNOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HxNOE' _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' 0.17 . M 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRViewJ $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D C(CO)NH' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'R2R3 DNA binding domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LYS HA H 4.38 0.01 1 2 1 1 LYS HB2 H 1.769 0.01 2 3 1 1 LYS HB3 H 1.8 0.01 2 4 1 1 LYS HD2 H 1.685 0.01 2 5 1 1 LYS HD3 H 1.685 0.01 2 6 1 1 LYS HE2 H 2.965 0.01 2 7 1 1 LYS HE3 H 2.965 0.01 2 8 1 1 LYS HG2 H 1.381 0.01 2 9 1 1 LYS HG3 H 1.458 0.01 2 10 1 1 LYS C C 176.026 0.1 1 11 1 1 LYS CA C 56.4 0.1 1 12 1 1 LYS CB C 32.844 0.1 1 13 1 1 LYS CD C 28.939 0.1 1 14 1 1 LYS CE C 42.045 0.1 1 15 1 1 LYS CG C 24.712 0.1 1 16 2 2 VAL H H 8.319 0.01 1 17 2 2 VAL HA H 4.096 0.01 1 18 2 2 VAL HB H 2.01 0.01 1 19 2 2 VAL HG1 H 0.919 0.01 2 20 2 2 VAL HG2 H 0.919 0.01 2 21 2 2 VAL C C 176.167 0.1 1 22 2 2 VAL CA C 67.781 0.1 1 23 2 2 VAL CB C 32.484 0.1 1 24 2 2 VAL CG1 C 20.959 0.1 2 25 2 2 VAL CG2 C 20.959 0.1 2 26 2 2 VAL N N 122.596 0.1 1 27 3 3 LYS H H 8.47 0.01 1 28 3 3 LYS HA H 4.327 0.01 1 29 3 3 LYS HB2 H 1.737 0.01 2 30 3 3 LYS HB3 H 1.791 0.01 2 31 3 3 LYS HD2 H 1.66 0.01 2 32 3 3 LYS HD3 H 1.66 0.01 2 33 3 3 LYS HE2 H 2.965 0.01 2 34 3 3 LYS HE3 H 2.965 0.01 2 35 3 3 LYS HG2 H 1.429 0.01 2 36 3 3 LYS HG3 H 1.429 0.01 2 37 3 3 LYS C C 176.713 0.1 1 38 3 3 LYS CA C 56.391 0.1 1 39 3 3 LYS CB C 32.723 0.1 1 40 3 3 LYS CD C 29.17 0.1 1 41 3 3 LYS CE C 42.041 0.1 1 42 3 3 LYS CG C 24.487 0.1 1 43 3 3 LYS N N 127.359 0.1 1 44 4 4 PHE H H 8.471 0.01 1 45 4 4 PHE HA H 4.491 0.01 1 46 4 4 PHE HB2 H 2.96 0.01 2 47 4 4 PHE HB3 H 2.96 0.01 2 48 4 4 PHE HD1 H 7.216 0.01 3 49 4 4 PHE HD2 H 7.216 0.01 3 50 4 4 PHE HE1 H 7.09 0.01 3 51 4 4 PHE HE2 H 7.09 0.01 3 52 4 4 PHE HZ H 6.818 0.01 1 53 4 4 PHE C C 177.923 0.1 1 54 4 4 PHE CA C 57.566 0.1 1 55 4 4 PHE CB C 39.751 0.1 1 56 4 4 PHE CD1 C 132.31 0.1 3 57 4 4 PHE CD2 C 132.31 0.1 3 58 4 4 PHE CE1 C 130.64 0.1 3 59 4 4 PHE CE2 C 130.64 0.1 3 60 4 4 PHE CZ C 128.51 0.1 1 61 4 4 PHE N N 125.57 0.1 1 62 5 5 THR H H 8.88 0.01 1 63 5 5 THR HA H 4.49 0.01 1 64 5 5 THR HB H 4.769 0.01 1 65 5 5 THR HG2 H 1.277 0.01 1 66 5 5 THR C C 175.297 0.1 1 67 5 5 THR CA C 60.14 0.1 1 68 5 5 THR CB C 70.922 0.1 1 69 5 5 THR CG2 C 21.89 0.1 1 70 5 5 THR N N 114.601 0.1 1 71 6 6 GLU H H 9.00 0.01 1 72 6 6 GLU HA H 4.142 0.01 1 73 6 6 GLU HB2 H 2.066 0.01 2 74 6 6 GLU HB3 H 1.963 0.01 2 75 6 6 GLU HG2 H 2.116 0.01 2 76 6 6 GLU HG3 H 2.247 0.01 2 77 6 6 GLU C C 179.326 0.1 1 78 6 6 GLU CA C 59.675 0.1 1 79 6 6 GLU CB C 29.203 0.1 1 80 6 6 GLU CG C 36.428 0.1 1 81 6 6 GLU N N 121.577 0.1 1 82 7 7 GLU H H 8.658 0.01 1 83 7 7 GLU HA H 4.026 0.01 1 84 7 7 GLU HB2 H 2.13 0.01 2 85 7 7 GLU HB3 H 2.024 0.01 2 86 7 7 GLU HG2 H 2.345 0.01 2 87 7 7 GLU HG3 H 2.345 0.01 2 88 7 7 GLU C C 179.616 0.1 1 89 7 7 GLU CA C 59.683 0.1 1 90 7 7 GLU CB C 28.972 0.1 1 91 7 7 GLU CG C 36.647 0.1 1 92 7 7 GLU N N 118.231 0.1 1 93 8 8 GLU H H 7.93 0.01 1 94 8 8 GLU HA H 3.955 0.01 1 95 8 8 GLU HB2 H 1.821 0.01 2 96 8 8 GLU HB3 H 2.45 0.01 2 97 8 8 GLU HG2 H 2.421 0.01 2 98 8 8 GLU HG3 H 1.936 0.01 2 99 8 8 GLU C C 178.395 0.1 1 100 8 8 GLU CA C 59.672 0.1 1 101 8 8 GLU CB C 31.318 0.1 1 102 8 8 GLU CG C 38.059 0.1 1 103 8 8 GLU N N 121.169 0.1 1 104 9 9 ASP H H 8.507 0.01 1 105 9 9 ASP HA H 4.677 0.01 1 106 9 9 ASP HB2 H 2.525 0.01 2 107 9 9 ASP HB3 H 2.857 0.01 2 108 9 9 ASP C C 179.329 0.1 1 109 9 9 ASP CA C 57.562 0.1 1 110 9 9 ASP CB C 40.217 0.1 1 111 9 9 ASP N N 121.164 0.1 1 112 10 10 LEU H H 8.042 0.01 1 113 10 10 LEU HA H 4.143 0.01 1 114 10 10 LEU HB2 H 1.732 0.01 2 115 10 10 LEU HB3 H 1.732 0.01 2 116 10 10 LEU HD1 H 0.93 0.01 2 117 10 10 LEU HD2 H 0.93 0.01 2 118 10 10 LEU HG H 1.735 0.01 1 119 10 10 LEU C C 179.329 0.1 1 120 10 10 LEU CA C 57.796 0.1 1 121 10 10 LEU CB C 41.392 0.1 1 122 10 10 LEU CD1 C 24.027 0.1 2 123 10 10 LEU CD2 C 24.027 0.1 2 124 10 10 LEU CG C 27.041 0.1 1 125 10 10 LEU N N 120.628 0.1 1 126 11 11 LYS H H 8.04 0.01 1 127 11 11 LYS HA H 4.049 0.01 1 128 11 11 LYS HB2 H 1.964 0.01 2 129 11 11 LYS HB3 H 1.964 0.01 2 130 11 11 LYS HD2 H 2.28 0.01 2 131 11 11 LYS HD3 H 2.113 0.01 2 132 11 11 LYS HE2 H 3.053 0.01 2 133 11 11 LYS HE3 H 3.053 0.01 2 134 11 11 LYS HG2 H 1.578 0.01 2 135 11 11 LYS HG3 H 1.578 0.01 2 136 11 11 LYS C C 178.345 0.1 1 137 11 11 LYS CA C 59.199 0.1 1 138 11 11 LYS CB C 32.488 0.1 1 139 11 11 LYS CD C 29.619 0.1 1 140 11 11 LYS CE C 42.051 0.1 1 141 11 11 LYS CG C 25.173 0.1 1 142 11 11 LYS N N 121.016 0.1 1 143 12 12 LEU H H 8.865 0.01 1 144 12 12 LEU HA H 4.258 0.01 1 145 12 12 LEU HB2 H 2.379 0.01 2 146 12 12 LEU HB3 H 1.879 0.01 2 147 12 12 LEU HD1 H 1.218 0.01 2 148 12 12 LEU HD2 H 1.27 0.01 2 149 12 12 LEU HG H 1.87 0.01 1 150 12 12 LEU C C 178.298 0.1 1 151 12 12 LEU CA C 58.5 0.1 1 152 12 12 LEU CB C 41.389 0.1 1 153 12 12 LEU CD1 C 24.705 0.1 2 154 12 12 LEU CG C 27.292 0.1 1 155 12 12 LEU N N 120.138 0.1 1 156 13 13 GLN H H 8.4 0.01 1 157 13 13 GLN HA H 4.097 0.01 1 158 13 13 GLN HB2 H 1.993 0.01 2 159 13 13 GLN HB3 H 2.028 0.01 2 160 13 13 GLN HE21 H 7.243 0.01 2 161 13 13 GLN HE22 H 6.869 0.01 2 162 13 13 GLN HG2 H 2.11 0.01 2 163 13 13 GLN HG3 H 2.11 0.01 2 164 13 13 GLN C C 178.254 0.1 1 165 13 13 GLN CA C 59.693 0.1 1 166 13 13 GLN CB C 28.733 0.1 1 167 13 13 GLN CG C 34.096 0.1 1 168 13 13 GLN N N 117.136 0.1 1 169 13 13 GLN NE2 N 110.4 0.1 1 170 14 14 GLN H H 8.175 0.01 1 171 14 14 GLN HA H 3.98 0.01 1 172 14 14 GLN HB2 H 2.36 0.01 2 173 14 14 GLN HB3 H 2.131 0.01 2 174 14 14 GLN HE21 H 7.4 0.01 2 175 14 14 GLN HE22 H 6.712 0.01 2 176 14 14 GLN HG2 H 2.63 0.01 2 177 14 14 GLN HG3 H 2.41 0.01 2 178 14 14 GLN C C 179.518 0.1 1 179 14 14 GLN CA C 58.745 0.1 1 180 14 14 GLN CB C 28.034 0.1 1 181 14 14 GLN CG C 33.85 0.1 1 182 14 14 GLN N N 117.947 0.1 1 183 14 14 GLN NE2 N 111.1 0.1 1 184 15 15 LEU H H 8.721 0.01 1 185 15 15 LEU HA H 4.143 0.01 1 186 15 15 LEU HB2 H 2.208 0.01 2 187 15 15 LEU HB3 H 1.331 0.01 2 188 15 15 LEU HD1 H 0.903 0.01 2 189 15 15 LEU HD2 H 0.903 0.01 2 190 15 15 LEU HG H 1.735 0.01 1 191 15 15 LEU C C 178.956 0.1 1 192 15 15 LEU CA C 57.562 0.1 1 193 15 15 LEU CB C 42.801 0.1 1 194 15 15 LEU CD1 C 23.771 0.1 2 195 15 15 LEU CD2 C 23.771 0.1 2 196 15 15 LEU CG C 27.281 0.1 1 197 15 15 LEU N N 120.641 0.1 1 198 16 16 VAL H H 8.603 0.01 1 199 16 16 VAL HA H 3.23 0.01 1 200 16 16 VAL HB H 1.31 0.01 1 201 16 16 VAL HG1 H 0.462 0.01 2 202 16 16 VAL HG2 H -0.424 0.01 2 203 16 16 VAL C C 179.988 0.1 1 204 16 16 VAL CA C 65.733 0.1 1 205 16 16 VAL CB C 30.609 0.1 1 206 16 16 VAL CG1 C 22.894 0.1 2 207 16 16 VAL CG2 C 20.494 0.1 2 208 16 16 VAL N N 120.873 0.1 1 209 17 17 MET H H 8.058 0.01 1 210 17 17 MET HA H 4.05 0.01 1 211 17 17 MET HB2 H 2.167 0.01 2 212 17 17 MET HB3 H 1.99 0.01 2 213 17 17 MET HG2 H 2.673 0.01 2 214 17 17 MET HG3 H 2.819 0.01 2 215 17 17 MET C C 177.501 0.1 1 216 17 17 MET CA C 58.27 0.1 1 217 17 17 MET CB C 31.784 0.1 1 218 17 17 MET CG C 32.438 0.1 1 219 17 17 MET N N 119.24 0.1 1 220 18 18 ARG H H 7.406 0.01 1 221 18 18 ARG HA H 3.957 0.01 1 222 18 18 ARG HB2 H 1.285 0.01 2 223 18 18 ARG HB3 H 1.54 0.01 2 224 18 18 ARG HD2 H 2.841 0.01 2 225 18 18 ARG HD3 H 2.841 0.01 2 226 18 18 ARG HG2 H 0.6331 0.01 2 227 18 18 ARG HG3 H 0.95 0.01 2 228 18 18 ARG C C 177.691 0.1 1 229 18 18 ARG CA C 58.301 0.1 1 230 18 18 ARG CB C 30.842 0.1 1 231 18 18 ARG CD C 42.998 0.1 1 232 18 18 ARG CG C 26.35 0.1 1 233 18 18 ARG N N 117.487 0.1 1 234 19 19 TYR H H 8.571 0.01 1 235 19 19 TYR HA H 4.49 0.01 1 236 19 19 TYR HB2 H 2.54 0.01 2 237 19 19 TYR HB3 H 3.133 0.01 2 238 19 19 TYR HD1 H 7.135 0.01 3 239 19 19 TYR HD2 H 7.135 0.01 3 240 19 19 TYR HE1 H 6.69 0.01 3 241 19 19 TYR HE2 H 6.69 0.01 3 242 19 19 TYR C C 176.706 0.1 1 243 19 19 TYR CA C 58.739 0.1 1 244 19 19 TYR CB C 39.044 0.1 1 245 19 19 TYR CD1 C 132.84 0.1 3 246 19 19 TYR CD2 C 132.84 0.1 3 247 19 19 TYR CE1 C 118.52 0.1 3 248 19 19 TYR CE2 C 118.52 0.1 3 249 19 19 TYR N N 115.284 0.1 1 250 20 20 GLY H H 8.148 0.01 1 251 20 20 GLY HA2 H 3.609 0.01 2 252 20 20 GLY HA3 H 4.137 0.01 2 253 20 20 GLY C C 171.784 0.1 1 254 20 20 GLY CA C 43.972 0.1 1 255 20 20 GLY N N 110.83 0.1 1 256 21 21 ALA H H 7.886 0.01 1 257 21 21 ALA HA H 3.40 0.01 1 258 21 21 ALA HB H 1.016 0.01 1 259 21 21 ALA C C 176.002 0.1 1 260 21 21 ALA CA C 49.825 0.1 1 261 21 21 ALA CB C 17.96 0.1 1 262 21 21 ALA N N 119.337 0.1 1 263 22 22 LYS H H 7.424 0.01 1 264 22 22 LYS HA H 4.258 0.01 1 265 22 22 LYS HB2 H 1.541 0.01 2 266 22 22 LYS HB3 H 1.78 0.01 2 267 22 22 LYS HD2 H 1.65 0.01 2 268 22 22 LYS HD3 H 1.65 0.01 2 269 22 22 LYS HE2 H 2.972 0.01 2 270 22 22 LYS HE3 H 2.972 0.01 2 271 22 22 LYS HG2 H 1.252 0.01 2 272 22 22 LYS HG3 H 1.252 0.01 2 273 22 22 LYS C C 175.769 0.1 1 274 22 22 LYS CA C 55.921 0.1 1 275 22 22 LYS CB C 33.371 0.1 1 276 22 22 LYS CD C 28.923 0.1 1 277 22 22 LYS CE C 42.053 0.1 1 278 22 22 LYS CG C 24.688 0.1 1 279 22 22 LYS N N 115.793 0.1 1 280 23 23 ASP H H 7.724 0.1 1 281 23 23 ASP HA H 4.7 0.1 1 282 23 23 ASP HB2 H 2.239 0.1 2 283 23 23 ASP HB3 H 2.674 0.1 2 284 23 23 ASP C C 176.142 0.1 1 285 23 23 ASP CA C 51.704 0.1 1 286 23 23 ASP CB C 39.514 0.1 1 287 23 23 ASP N N 119.398 0.1 1 288 24 24 TRP H H 8.035 0.1 1 289 24 24 TRP HA H 4.258 0.1 1 290 24 24 TRP HB2 H 3.074 0.1 2 291 24 24 TRP HB3 H 3.55 0.1 2 292 24 24 TRP HD1 H 7.37 0.1 1 293 24 24 TRP HE1 H 9.855 0.1 1 294 24 24 TRP HE3 H 7.18 0.1 1 295 24 24 TRP HH2 H 6.65 0.1 1 296 24 24 TRP HZ2 H 7.37 0.1 1 297 24 24 TRP HZ3 H 6.58 0.1 1 298 24 24 TRP C C 178.252 0.1 1 299 24 24 TRP CA C 58.736 0.1 1 300 24 24 TRP CB C 28.97 0.1 1 301 24 24 TRP CD1 C 127.76 0.1 1 302 24 24 TRP CE3 C 124.81 0.1 1 303 24 24 TRP CH2 C 124.96 0.1 1 304 24 24 TRP CZ2 C 114.89 0.1 1 305 24 24 TRP CZ3 C 121.54 0.1 1 306 24 24 TRP N N 123.13 0.1 1 307 24 24 TRP NE1 N 129.22 0.1 1 308 25 25 ILE H H 8.092 0.1 1 309 25 25 ILE HA H 3.724 0.1 1 310 25 25 ILE HB H 2.053 0.1 1 311 25 25 ILE HD1 H 0.916 0.1 1 312 25 25 ILE HG12 H 1.669 0.1 2 313 25 25 ILE HG13 H 1.220 0.1 2 314 25 25 ILE HG2 H 0.846 0.1 1 315 25 25 ILE C C 177.806 0.1 1 316 25 25 ILE CA C 65.06 0.1 1 317 25 25 ILE CB C 36.234 0.1 1 318 25 25 ILE CD1 C 12.518 0.1 1 319 25 25 ILE CG1 C 29.912 0.1 1 320 25 25 ILE CG2 C 16.983 0.1 1 321 25 25 ILE N N 121.518 0.1 1 322 26 26 ARG H H 7.503 0.1 1 323 26 26 ARG HA H 3.864 0.1 1 324 26 26 ARG HB2 H 1.427 0.1 2 325 26 26 ARG HB3 H 1.651 0.1 2 326 26 26 ARG HD2 H 2.763 0.1 2 327 26 26 ARG HD3 H 2.813 0.1 2 328 26 26 ARG HG2 H 1.26 0.1 2 329 26 26 ARG HG3 H 1.132 0.1 2 330 26 26 ARG C C 178.303 0.1 1 331 26 26 ARG CA C 58.267 0.1 1 332 26 26 ARG CB C 29.68 0.1 1 333 26 26 ARG CD C 42.976 0.1 1 334 26 26 ARG CG C 25.875 0.1 1 335 26 26 ARG N N 122.119 0.1 1 336 27 27 ILE H H 7.34 0.1 1 337 27 27 ILE HA H 3.45 0.1 1 338 27 27 ILE HB H 1.914 0.1 1 339 27 27 ILE HD1 H 0.3873 0.1 1 340 27 27 ILE HG12 H 1.172 0.1 2 341 27 27 ILE HG13 H 1.122 0.1 2 342 27 27 ILE HG2 H 1.003 0.1 1 343 27 27 ILE C C 177.689 0.1 1 344 27 27 ILE CA C 63.893 0.1 1 345 27 27 ILE CB C 36.474 0.1 1 346 27 27 ILE CD1 C 10.875 0.1 1 347 27 27 ILE CG1 C 28.213 0.1 1 348 27 27 ILE CG2 C 17.425 0.1 1 349 27 27 ILE N N 115.446 0.1 1 350 28 28 SER H H 8.203 0.1 1 351 28 28 SER HA H 4.144 0.1 1 352 28 28 SER HB2 H 3.982 0.1 2 353 28 28 SER HB3 H 3.982 0.1 2 354 28 28 SER C C 177.22 0.1 1 355 28 28 SER CA C 61.085 0.1 1 356 28 28 SER CB C 63.421 0.1 1 357 28 28 SER N N 113.324 0.1 1 358 29 29 GLN H H 8.177 0.01 1 359 29 29 GLN HA H 4.003 0.01 1 360 29 29 GLN HB2 H 2.03 0.01 2 361 29 29 GLN HB3 H 2.311 0.01 2 362 29 29 GLN HE21 H 7.446 0.01 2 363 29 29 GLN HE22 H 6.857 0.01 2 364 29 29 GLN HG2 H 2.36 0.01 2 365 29 29 GLN HG3 H 2.635 0.01 2 366 29 29 GLN C C 178.91 0.1 1 367 29 29 GLN CA C 58.503 0.1 1 368 29 29 GLN CB C 27.796 0.1 1 369 29 29 GLN CG C 34.073 0.1 1 370 29 29 GLN N N 120.561 0.1 1 371 29 29 GLN NE2 N 111.4 0.1 1 372 30 30 LEU H H 7.494 0.01 1 373 30 30 LEU HA H 4.258 0.01 1 374 30 30 LEU HB2 H 1.48 0.01 2 375 30 30 LEU HB3 H 1.887 0.01 2 376 30 30 LEU HD1 H 0.802 0.01 2 377 30 30 LEU HD2 H 0.592 0.01 2 378 30 30 LEU HG H 1.668 0.01 1 379 30 30 LEU C C 178.956 0.1 1 380 30 30 LEU CA C 55.675 0.1 1 381 30 30 LEU CB C 42.559 0.1 1 382 30 30 LEU CD1 C 22.364 0.1 2 383 30 30 LEU CD2 C 26.4 0.1 2 384 30 30 LEU CG C 26.813 0.1 1 385 30 30 LEU N N 118.106 0.1 1 386 31 31 MET H H 8.399 0.1 1 387 31 31 MET HA H 4.329 0.1 1 388 31 31 MET HB2 H 1.945 0.1 2 389 31 31 MET HB3 H 2.388 0.1 2 390 31 31 MET HG2 H 2.847 0.1 2 391 31 31 MET HG3 H 2.643 0.1 2 392 31 31 MET C C 179.515 0.1 1 393 31 31 MET CA C 55.921 0.1 1 394 31 31 MET CB C 31.31 0.1 1 395 31 31 MET CG C 33.136 0.1 1 396 31 31 MET N N 120.008 0.1 1 397 32 32 ILE H H 8.177 0.1 1 398 32 32 ILE HA H 3.423 0.1 1 399 32 32 ILE HB H 2.599 0.1 1 400 32 32 ILE HD1 H 0.868 0.1 1 401 32 32 ILE HG12 H 1.571 0.1 2 402 32 32 ILE HG13 H 1.026 0.1 2 403 32 32 ILE HG2 H 1.01 0.1 1 404 32 32 ILE C C 179.473 0.1 1 405 32 32 ILE CA C 67.639 0.1 1 406 32 32 ILE CB C 35.767 0.1 1 407 32 32 ILE CD1 C 12.987 0.1 1 408 32 32 ILE CG1 C 28.217 0.1 1 409 32 32 ILE CG2 C 17.903 0.1 1 410 32 32 ILE N N 114.338 0.1 1 411 33 33 THR H H 8.957 0.1 1 412 33 33 THR HA H 4.143 0.1 1 413 33 33 THR HB H 4.422 0.1 1 414 33 33 THR HG2 H 1.193 0.1 1 415 33 33 THR C C 174.361 0.1 1 416 33 33 THR CA C 62.251 0.1 1 417 33 33 THR CB C 68.581 0.1 1 418 33 33 THR CG2 C 22.826 0.1 1 419 33 33 THR N N 110.164 0.1 1 420 34 34 ARG H H 6.509 0.1 1 421 34 34 ARG HA H 4.862 0.1 1 422 34 34 ARG HB2 H 1.403 0.1 2 423 34 34 ARG HB3 H 1.649 0.1 2 424 34 34 ARG HD2 H 3.438 0.1 2 425 34 34 ARG HD3 H 3.438 0.1 2 426 34 34 ARG HG2 H 1.292 0.1 2 427 34 34 ARG HG3 H 0.8935 0.1 2 428 34 34 ARG C C 174.922 0.1 1 429 34 34 ARG CA C 51.939 0.1 1 430 34 34 ARG CB C 36.061 0.1 1 431 34 34 ARG CD C 42.274 0.1 1 432 34 34 ARG CG C 24.004 0.1 1 433 34 34 ARG N N 116.058 0.1 1 434 35 35 ASN H H 8.733 0.1 1 435 35 35 ASN HA H 4.81 0.1 1 436 35 35 ASN HB2 H 3.434 0.1 2 437 35 35 ASN HB3 H 2.814 0.1 2 438 35 35 ASN HD21 H 7.56 0.1 2 439 35 35 ASN HD22 H 6.95 0.1 2 440 35 35 ASN C C 173.986 0.1 1 441 35 35 ASN CA C 52.107 0.1 1 442 35 35 ASN CB C 36.636 0.1 1 443 35 35 ASN N N 122.84 0.1 1 444 35 35 ASN ND2 N 111.9 0.1 1 445 36 36 PRO HA H 4.197 0.1 1 446 36 36 PRO HB2 H 2.155 0.1 2 447 36 36 PRO HB3 H 2.08 0.1 2 448 36 36 PRO HD2 H 3.93 0.1 2 449 36 36 PRO HD3 H 3.93 0.1 2 450 36 36 PRO HG2 H 2.314 0.1 2 451 36 36 PRO HG3 H 2.058 0.1 2 452 36 36 PRO C C 178.019 0.1 1 453 36 36 PRO CA C 67.412 0.1 1 454 36 36 PRO CB C 32.018 0.1 1 455 36 36 PRO CD C 50.724 0.1 1 456 36 36 PRO CG C 27.025 0.1 1 457 37 37 ARG H H 7.804 0.1 1 458 37 37 ARG HA H 3.749 0.1 1 459 37 37 ARG HB2 H 1.82 0.1 2 460 37 37 ARG HB3 H 1.82 0.1 2 461 37 37 ARG HD2 H 3.161 0.1 2 462 37 37 ARG HD3 H 3.161 0.1 2 463 37 37 ARG HG2 H 1.571 0.1 2 464 37 37 ARG HG3 H 1.482 0.1 2 465 37 37 ARG C C 178.3 0.1 1 466 37 37 ARG CA C 59.202 0.1 1 467 37 37 ARG CB C 29.435 0.1 1 468 37 37 ARG CD C 43.23 0.1 1 469 37 37 ARG CG C 27.051 0.1 1 470 37 37 ARG N N 117.759 0.1 1 471 38 38 GLN H H 8.682 0.01 1 472 38 38 GLN HA H 4.043 0.01 1 473 38 38 GLN HB2 H 1.983 0.01 2 474 38 38 GLN HB3 H 2.417 0.01 2 475 38 38 GLN HE21 H 7.70 0.01 2 476 38 38 GLN HE22 H 7.136 0.01 2 477 38 38 GLN HG2 H 2.603 0.01 2 478 38 38 GLN HG3 H 2.527 0.01 2 479 38 38 GLN C C 180.078 0.1 1 480 38 38 GLN CA C 58.506 0.1 1 481 38 38 GLN CB C 29.431 0.1 1 482 38 38 GLN CG C 34.545 0.1 1 483 38 38 GLN N N 117.504 0.1 1 484 38 38 GLN NE2 N 112.6 0.1 1 485 39 39 CYS H H 8.095 0.1 1 486 39 39 CYS HA H 4.059 0.1 1 487 39 39 CYS HB2 H 2.784 0.1 2 488 39 39 CYS HB3 H 3.332 0.1 2 489 39 39 CYS C C 173.893 0.1 1 490 39 39 CYS CA C 64.592 0.1 1 491 39 39 CYS CB C 27.328 0.1 1 492 39 39 CYS N N 116.291 0.1 1 493 40 40 ARG H H 7.589 0.1 1 494 40 40 ARG HA H 1.821 0.1 1 495 40 40 ARG HB2 H 0.065 0.1 2 496 40 40 ARG HB3 H 1.149 0.1 2 497 40 40 ARG HD2 H 3.035 0.1 2 498 40 40 ARG HD3 H 2.777 0.1 2 499 40 40 ARG HG2 H 0.793 0.1 2 500 40 40 ARG HG3 H 1.035 0.1 2 501 40 40 ARG C C 178.204 0.1 1 502 40 40 ARG CA C 58.264 0.1 1 503 40 40 ARG CB C 29.44 0.1 1 504 40 40 ARG CD C 43.463 0.1 1 505 40 40 ARG CG C 26.815 0.1 1 506 40 40 ARG N N 121.272 0.1 1 507 41 41 GLU H H 8.352 0.01 1 508 41 41 GLU HA H 3.817 0.01 1 509 41 41 GLU HB2 H 1.924 0.01 2 510 41 41 GLU HB3 H 1.924 0.01 2 511 41 41 GLU HG2 H 2.162 0.01 2 512 41 41 GLU HG3 H 2.378 0.01 2 513 41 41 GLU C C 178.718 0.1 1 514 41 41 GLU CA C 58.971 0.1 1 515 41 41 GLU CB C 28.972 0.1 1 516 41 41 GLU CG C 36.847 0.1 1 517 41 41 GLU N N 117.034 0.1 1 518 42 42 ARG H H 7.755 0.1 1 519 42 42 ARG HA H 3.931 0.1 1 520 42 42 ARG HB2 H 1.603 0.1 2 521 42 42 ARG HB3 H 1.717 0.1 2 522 42 42 ARG HD2 H 3.068 0.1 2 523 42 42 ARG HD3 H 3.055 0.1 2 524 42 42 ARG HG2 H 1.495 0.1 2 525 42 42 ARG HG3 H 1.457 0.1 2 526 42 42 ARG C C 179.333 0.1 1 527 42 42 ARG CA C 57.261 0.1 1 528 42 42 ARG CB C 29.61 0.1 1 529 42 42 ARG CD C 43.212 0.1 1 530 42 42 ARG CG C 27.24 0.1 1 531 42 42 ARG N N 119.603 0.1 1 532 43 43 TRP H H 8.199 0.1 1 533 43 43 TRP HA H 4.292 0.1 1 534 43 43 TRP HB2 H 3.014 0.1 2 535 43 43 TRP HB3 H 3.014 0.1 2 536 43 43 TRP HE1 H 10.547 0.1 1 537 43 43 TRP C C 176.705 0.1 1 538 43 43 TRP CA C 57.006 0.1 1 539 43 43 TRP CB C 29.62 0.1 1 540 43 43 TRP N N 119.355 0.1 1 541 43 43 TRP NE1 N 130.31 0.1 1 542 44 44 ASN H H 8.478 0.1 1 543 44 44 ASN HA H 4.177 0.1 1 544 44 44 ASN HB2 H 2.644 0.1 2 545 44 44 ASN HB3 H 2.73 0.1 2 546 44 44 ASN HD21 H 7.54 0.1 2 547 44 44 ASN HD22 H 7.063 0.1 2 548 44 44 ASN C C 176.986 0.1 1 549 44 44 ASN CA C 55.457 0.1 1 550 44 44 ASN CB C 38.347 0.1 1 551 44 44 ASN N N 113.53 0.1 1 552 44 44 ASN ND2 N 112 0.1 1 553 45 45 ASN H H 8.06 0.1 1 554 45 45 ASN HA H 4.63 0.1 1 555 45 45 ASN HB2 H 2.774 0.1 2 556 45 45 ASN HB3 H 2.774 0.1 2 557 45 45 ASN HD21 H 7.48 0.1 2 558 45 45 ASN HD22 H 6.953 0.1 2 559 45 45 ASN C C 175.347 0.1 1 560 45 45 ASN CA C 53.35 0.1 1 561 45 45 ASN CB C 39.047 0.1 1 562 45 45 ASN N N 112.54 0.1 1 563 45 45 ASN ND2 N 112.7 0.1 1 564 46 46 TYR H H 7.443 0.1 1 565 46 46 TYR HA H 4.447 0.1 1 566 46 46 TYR HB2 H 2.82 0.1 2 567 46 46 TYR HB3 H 2.82 0.1 2 568 46 46 TYR HD1 H 6.895 0.1 3 569 46 46 TYR HD2 H 6.895 0.1 3 570 46 46 TYR HE1 H 6.70 0.1 3 571 46 46 TYR HE2 H 6.70 0.1 3 572 46 46 TYR C C 175.439 0.1 1 573 46 46 TYR CA C 60.074 0.1 1 574 46 46 TYR CB C 40.383 0.1 1 575 46 46 TYR CD1 C 133.36 0.1 3 576 46 46 TYR CD2 C 133.36 0.1 3 577 46 46 TYR CE1 C 118.83 0.1 3 578 46 46 TYR CE2 C 118.83 0.1 3 579 46 46 TYR N N 117.403 0.1 1 580 47 47 ILE HA H 3.786 0.1 1 581 47 47 ILE HB H 1.76 0.1 1 582 47 47 ILE HD1 H 0.959 0.1 1 583 47 47 ILE HG12 H 1.452 0.1 2 584 47 47 ILE HG13 H 1.151 0.1 2 585 47 47 ILE HG2 H 0.840 0.1 1 586 47 47 ILE C C 175.44 0.1 1 587 47 47 ILE CA C 62.24 0.1 1 588 47 47 ILE CB C 38.67 0.1 1 589 47 47 ILE CD1 C 13.21 0.1 1 590 47 47 ILE CG1 C 27.76 0.1 1 591 47 47 ILE CG2 C 18.32 0.1 1 592 48 48 ASN H H 7.922 0.1 1 593 48 48 ASN HA H 3.795 0.1 1 594 48 48 ASN HD21 H 7.414 0.1 2 595 48 48 ASN HD22 H 6.94 0.1 2 596 48 48 ASN C C 174.64 0.1 1 597 48 48 ASN N N 119.99 0.1 1 598 48 48 ASN ND2 N 112.2 0.1 1 599 49 49 PRO HA H 4.166 0.1 1 600 49 49 PRO HB2 H 2.167 0.1 2 601 49 49 PRO HB3 H 1.784 0.1 2 602 49 49 PRO HD2 H 3.505 0.1 2 603 49 49 PRO HD3 H 3.505 0.1 2 604 49 49 PRO HG2 H 1.876 0.1 2 605 49 49 PRO HG3 H 1.876 0.1 2 606 49 49 PRO C C 177.408 0.1 1 607 49 49 PRO CA C 64.124 0.1 1 608 49 49 PRO CB C 31.313 0.1 1 609 49 49 PRO CD C 50.721 0.1 1 610 49 49 PRO CG C 26.813 0.1 1 611 50 50 ALA H H 7.595 0.1 1 612 50 50 ALA HA H 4.128 0.1 1 613 50 50 ALA HB H 1.264 0.1 1 614 50 50 ALA C C 178.251 0.1 1 615 50 50 ALA CA C 52.642 0.1 1 616 50 50 ALA CB C 18.422 0.1 1 617 50 50 ALA N N 120.036 0.1 1 618 51 51 LEU H H 7.586 0.01 1 619 51 51 LEU HA H 4.119 0.01 1 620 51 51 LEU HB2 H 1.39 0.01 2 621 51 51 LEU HB3 H 1.624 0.01 2 622 51 51 LEU HD1 H 0.73 0.01 2 623 51 51 LEU HD2 H 0.75 0.01 2 624 51 51 LEU HG H 1.498 0.01 1 625 51 51 LEU C C 177.686 0.1 1 626 51 51 LEU CA C 55.219 0.1 1 627 51 51 LEU CB C 41.883 0.1 1 628 51 51 LEU CD1 C 22.837 0.1 2 629 51 51 LEU CD2 C 24.95 0.1 2 630 51 51 LEU CG C 26.5 0.1 1 631 51 51 LEU N N 118.197 0.1 1 632 52 52 ARG H H 8.013 0.1 1 633 52 52 ARG HA H 4.334 0.1 1 634 52 52 ARG HB2 H 1.68 0.1 2 635 52 52 ARG HB3 H 1.88 0.1 2 636 52 52 ARG HD2 H 2.991 0.1 2 637 52 52 ARG HD3 H 2.991 0.1 2 638 52 52 ARG HG2 H 1.633 0.1 2 639 52 52 ARG HG3 H 1.53 0.1 2 640 52 52 ARG C C 176.658 0.1 1 641 52 52 ARG CA C 55.923 0.1 1 642 52 52 ARG CB C 31.086 0.1 1 643 52 52 ARG CD C 43.21 0.1 1 644 52 52 ARG CG C 27.273 0.1 1 645 52 52 ARG N N 119.899 0.1 1 646 53 53 THR H H 8.187 0.1 1 647 53 53 THR HA H 4.345 0.1 1 648 53 53 THR HB H 4.263 0.1 1 649 53 53 THR HG2 H 1.137 0.1 1 650 53 53 THR C C 173.892 0.1 1 651 53 53 THR CA C 60.611 0.1 1 652 53 53 THR CB C 69.514 0.1 1 653 53 53 THR CG2 C 21.426 0.1 1 654 53 53 THR N N 113.907 0.1 1 655 54 54 ASP H H 8.43 0.1 1 656 54 54 ASP HA H 4.81 0.1 1 657 54 54 ASP HB2 H 2.684 0.1 2 658 54 54 ASP HB3 H 2.471 0.1 2 659 54 54 ASP C C 174.082 0.1 1 660 54 54 ASP CA C 52.578 0.1 1 661 54 54 ASP CB C 39.685 0.1 1 662 54 54 ASP N N 123.174 0.1 1 663 55 55 PRO HA H 4.561 0.1 1 664 55 55 PRO HB2 H 1.867 0.1 2 665 55 55 PRO HB3 H 2.344 0.1 2 666 55 55 PRO HD2 H 3.815 0.1 2 667 55 55 PRO HD3 H 3.669 0.1 2 668 55 55 PRO HG2 H 2.015 0.1 2 669 55 55 PRO HG3 H 2.015 0.1 2 670 55 55 PRO C C 177.127 0.1 1 671 55 55 PRO CA C 62.958 0.1 1 672 55 55 PRO CB C 32.013 0.1 1 673 55 55 PRO CD C 50.715 0.1 1 674 55 55 PRO CG C 27.483 0.1 1 675 56 56 TRP H H 8.721 0.1 1 676 56 56 TRP HA H 4.351 0.1 1 677 56 56 TRP HB2 H 3.223 0.1 2 678 56 56 TRP HB3 H 2.842 0.1 2 679 56 56 TRP HD1 H 7.3 0.1 1 680 56 56 TRP HE1 H 10.124 0.1 1 681 56 56 TRP HE3 H 7.64 0.1 1 682 56 56 TRP HH2 H 6.986 0.1 1 683 56 56 TRP HZ2 H 7.156 0.1 1 684 56 56 TRP HZ3 H 7.033 0.1 1 685 56 56 TRP C C 177.127 0.1 1 686 56 56 TRP CA C 57.796 0.1 1 687 56 56 TRP CB C 28.732 0.1 1 688 56 56 TRP CD1 C 126.03 0.1 1 689 56 56 TRP CE3 C 123.32 0.1 1 690 56 56 TRP CH2 C 123.96 0.1 1 691 56 56 TRP CZ2 C 113.51 0.1 1 692 56 56 TRP CZ3 C 121.68 0.1 1 693 56 56 TRP N N 124.713 0.1 1 694 56 56 TRP NE1 N 129.67 0.1 1 695 57 57 SER H H 9.085 0.1 1 696 57 57 SER HA H 4.957 0.1 1 697 57 57 SER HB2 H 4.46 0.1 2 698 57 57 SER HB3 H 4.05 0.1 2 699 57 57 SER C C 173.562 0.1 1 700 57 57 SER CA C 55.852 0.1 1 701 57 57 SER CB C 63.824 0.1 1 702 57 57 SER N N 122.041 0.1 1 703 58 58 PRO HA H 4.444 0.1 1 704 58 58 PRO HB2 H 1.937 0.1 2 705 58 58 PRO HB3 H 2.434 0.1 2 706 58 58 PRO HD2 H 3.93 0.1 2 707 58 58 PRO HD3 H 3.917 0.1 2 708 58 58 PRO HG2 H 2.232 0.1 2 709 58 58 PRO HG3 H 2.077 0.1 2 710 58 58 PRO C C 179.777 0.1 1 711 58 58 PRO CA C 65.071 0.1 1 712 58 58 PRO CB C 31.546 0.1 1 713 58 58 PRO CD C 50.255 0.1 1 714 58 58 PRO CG C 27.977 0.1 1 715 59 59 GLU H H 8.788 0.01 1 716 59 59 GLU HA H 4.088 0.01 1 717 59 59 GLU HB2 H 1.995 0.01 2 718 59 59 GLU HB3 H 2.08 0.01 2 719 59 59 GLU HG2 H 2.465 0.01 2 720 59 59 GLU HG3 H 2.287 0.01 2 721 59 59 GLU C C 179.656 0.1 1 722 59 59 GLU CA C 60.373 0.1 1 723 59 59 GLU CB C 28.505 0.1 1 724 59 59 GLU CG C 36.914 0.1 1 725 59 59 GLU N N 117.546 0.1 1 726 60 60 GLU H H 7.977 0.01 1 727 60 60 GLU HA H 4.015 0.01 1 728 60 60 GLU HB2 H 2.262 0.01 2 729 60 60 GLU HB3 H 2.549 0.01 2 730 60 60 GLU HG2 H 2.411 0.01 2 731 60 60 GLU HG3 H 1.94 0.01 2 732 60 60 GLU C C 178.44 0.1 1 733 60 60 GLU CA C 59.913 0.1 1 734 60 60 GLU CB C 31.541 0.1 1 735 60 60 GLU CG C 38.532 0.1 1 736 60 60 GLU N N 122.264 0.1 1 737 61 61 ASP H H 8.267 0.1 1 738 61 61 ASP HA H 4.654 0.1 1 739 61 61 ASP HB2 H 2.564 0.1 2 740 61 61 ASP HB3 H 2.783 0.1 2 741 61 61 ASP C C 179.469 0.1 1 742 61 61 ASP CA C 57.562 0.1 1 743 61 61 ASP CB C 39.987 0.1 1 744 61 61 ASP N N 120.543 0.1 1 745 62 62 MET H H 8.139 0.1 1 746 62 62 MET HA H 4.284 0.1 1 747 62 62 MET HB2 H 2.188 0.1 2 748 62 62 MET HB3 H 2.188 0.1 2 749 62 62 MET HG2 H 2.604 0.1 2 750 62 62 MET HG3 H 2.738 0.1 2 751 62 62 MET C C 178.811 0.1 1 752 62 62 MET CA C 58.505 0.1 1 753 62 62 MET CB C 32.251 0.1 1 754 62 62 MET CG C 31.765 0.1 1 755 62 62 MET N N 119.343 0.1 1 756 63 63 LEU H H 7.959 0.01 1 757 63 63 LEU HA H 4.212 0.01 1 758 63 63 LEU HB2 H 1.857 0.01 2 759 63 63 LEU HB3 H 1.857 0.01 2 760 63 63 LEU HD1 H 1.026 0.01 2 761 63 63 LEU HD2 H 1.026 0.01 2 762 63 63 LEU HG H 1.705 0.01 1 763 63 63 LEU C C 177.642 0.1 1 764 63 63 LEU CA C 57.562 0.1 1 765 63 63 LEU CB C 42.096 0.1 1 766 63 63 LEU CD1 C 24.938 0.1 2 767 63 63 LEU CD2 C 24.938 0.1 2 768 63 63 LEU CG C 27.28 0.1 1 769 63 63 LEU N N 122.676 0.1 1 770 64 64 LEU H H 8.784 0.01 1 771 64 64 LEU HA H 4.119 0.01 1 772 64 64 LEU HB2 H 1.96 0.01 2 773 64 64 LEU HB3 H 2.507 0.01 2 774 64 64 LEU HD1 H 0.99 0.01 2 775 64 64 LEU HD2 H 0.99 0.01 2 776 64 64 LEU HG H 1.47 0.01 1 777 64 64 LEU C C 177.515 0.1 1 778 64 64 LEU CA C 58.738 0.1 1 779 64 64 LEU CB C 41.395 0.1 1 780 64 64 LEU CD1 C 26.112 0.1 2 781 64 64 LEU CD2 C 26.112 0.1 2 782 64 64 LEU CG C 27.992 0.1 1 783 64 64 LEU N N 120.877 0.1 1 784 65 65 ASP H H 8.085 0.1 1 785 65 65 ASP HA H 4.63 0.1 1 786 65 65 ASP HB2 H 2.915 0.1 2 787 65 65 ASP HB3 H 2.915 0.1 2 788 65 65 ASP C C 179.391 0.1 1 789 65 65 ASP CA C 57.566 0.1 1 790 65 65 ASP CB C 41.626 0.1 1 791 65 65 ASP N N 118.583 0.1 1 792 66 66 GLN H H 8.336 0.01 1 793 66 66 GLN HA H 4.05 0.01 1 794 66 66 GLN HB2 H 2.1 0.01 2 795 66 66 GLN HB3 H 2.296 0.01 2 796 66 66 GLN HE21 H 7.47 0.01 2 797 66 66 GLN HE22 H 6.733 0.01 2 798 66 66 GLN HG2 H 2.43 0.01 2 799 66 66 GLN HG3 H 2.677 0.01 2 800 66 66 GLN C C 179.565 0.1 1 801 66 66 GLN CA C 58.739 0.1 1 802 66 66 GLN CB C 28.502 0.1 1 803 66 66 GLN CG C 33.846 0.1 1 804 66 66 GLN N N 118.725 0.1 1 805 66 66 GLN NE2 N 111 0.1 1 806 67 67 LYS H H 9.126 0.01 1 807 67 67 LYS HA H 4.142 0.01 1 808 67 67 LYS HB2 H 1.728 0.01 2 809 67 67 LYS HB3 H 2.152 0.01 2 810 67 67 LYS HD2 H 1.735 0.01 2 811 67 67 LYS HD3 H 1.735 0.01 2 812 67 67 LYS HE2 H 2.93 0.01 2 813 67 67 LYS HE3 H 2.93 0.01 2 814 67 67 LYS HG2 H 1.42 0.01 2 815 67 67 LYS HG3 H 1.284 0.01 2 816 67 67 LYS C C 178.671 0.1 1 817 67 67 LYS CA C 56.156 0.1 1 818 67 67 LYS CB C 31.55 0.1 1 819 67 67 LYS CD C 27.284 0.1 1 820 67 67 LYS CE C 41.584 0.1 1 821 67 67 LYS CG C 24.006 0.1 1 822 67 67 LYS N N 117.22 0.1 1 823 68 68 TYR H H 9.361 0.1 1 824 68 68 TYR HA H 3.819 0.1 1 825 68 68 TYR HB2 H 2.567 0.1 2 826 68 68 TYR HB3 H 2.567 0.1 2 827 68 68 TYR HD1 H 6.267 0.1 3 828 68 68 TYR HD2 H 6.267 0.1 3 829 68 68 TYR HE1 H 6.058 0.1 3 830 68 68 TYR HE2 H 6.058 0.1 3 831 68 68 TYR C C 179.235 0.1 1 832 68 68 TYR CA C 61.547 0.1 1 833 68 68 TYR CB C 37.881 0.1 1 834 68 68 TYR CD1 C 133.06 0.1 3 835 68 68 TYR CD2 C 133.06 0.1 3 836 68 68 TYR CE1 C 117.19 0.1 3 837 68 68 TYR CE2 C 117.19 0.1 3 838 68 68 TYR N N 123.884 0.1 1 839 69 69 ALA H H 7.81 0.1 1 840 69 69 ALA HA H 3.98 0.1 1 841 69 69 ALA HB H 1.521 0.1 1 842 69 69 ALA C C 178.673 0.1 1 843 69 69 ALA CA C 54.755 0.1 1 844 69 69 ALA CB C 17.253 0.1 1 845 69 69 ALA N N 121.733 0.1 1 846 70 70 GLU H H 7.091 0.01 1 847 70 70 GLU HA H 3.848 0.01 1 848 70 70 GLU HB2 H 1.357 0.01 2 849 70 70 GLU HB3 H 1.607 0.01 2 850 70 70 GLU HG2 H 1.436 0.01 2 851 70 70 GLU HG3 H 1.969 0.01 2 852 70 70 GLU C C 178.018 0.1 1 853 70 70 GLU CA C 58.566 0.1 1 854 70 70 GLU CB C 30.609 0.1 1 855 70 70 GLU CG C 35.03 0.1 1 856 70 70 GLU N N 115.85 0.1 1 857 71 71 TYR H H 8.27 0.1 1 858 71 71 TYR HA H 4.537 0.1 1 859 71 71 TYR HB2 H 2.656 0.1 2 860 71 71 TYR HB3 H 2.885 0.1 2 861 71 71 TYR HD1 H 7.043 0.1 3 862 71 71 TYR HD2 H 7.043 0.1 3 863 71 71 TYR HE1 H 6.67 0.1 3 864 71 71 TYR HE2 H 6.67 0.1 3 865 71 71 TYR C C 177.174 0.1 1 866 71 71 TYR CA C 57.796 0.1 1 867 71 71 TYR CB C 40.219 0.1 1 868 71 71 TYR CD1 C 132.46 0.1 3 869 71 71 TYR CD2 C 132.46 0.1 3 870 71 71 TYR CE1 C 118.14 0.1 3 871 71 71 TYR CE2 C 118.14 0.1 3 872 71 71 TYR N N 114.509 0.1 1 873 72 72 GLY H H 8.417 0.1 1 874 72 72 GLY HA2 H 3.72 0.1 2 875 72 72 GLY HA3 H 2.255 0.1 2 876 72 72 GLY C C 172.111 0.1 1 877 72 72 GLY CA C 43.439 0.1 1 878 72 72 GLY N N 111.509 0.1 1 879 73 73 PRO HA H 2.587 0.1 1 880 73 73 PRO HB2 H 1.565 0.1 2 881 73 73 PRO HB3 H 2.093 0.1 2 882 73 73 PRO HD2 H 3.41 0.1 2 883 73 73 PRO HD3 H 2.914 0.1 2 884 73 73 PRO HG2 H 1.926 0.1 2 885 73 73 PRO HG3 H 1.527 0.1 2 886 73 73 PRO C C 175.393 0.1 1 887 73 73 PRO CA C 62.018 0.1 1 888 73 73 PRO CB C 28.033 0.1 1 889 73 73 PRO CD C 48.851 0.1 1 890 73 73 PRO CG C 26.823 0.1 1 891 74 74 LYS H H 8.065 0.01 1 892 74 74 LYS HA H 4.259 0.01 1 893 74 74 LYS HB2 H 1.264 0.01 2 894 74 74 LYS HB3 H 1.581 0.01 2 895 74 74 LYS HD2 H 1.634 0.01 2 896 74 74 LYS HD3 H 1.634 0.01 2 897 74 74 LYS HE2 H 2.913 0.01 2 898 74 74 LYS HE3 H 2.913 0.01 2 899 74 74 LYS HG2 H 1.078 0.01 2 900 74 74 LYS HG3 H 1.078 0.01 2 901 74 74 LYS C C 177.22 0.1 1 902 74 74 LYS CA C 52.641 0.1 1 903 74 74 LYS CB C 30.145 0.1 1 904 74 74 LYS CD C 29.155 0.1 1 905 74 74 LYS CE C 42.061 0.1 1 906 74 74 LYS CG C 24.244 0.1 1 907 74 74 LYS N N 125.996 0.1 1 908 75 75 TRP H H 6.735 0.1 1 909 75 75 TRP HA H 4.305 0.1 1 910 75 75 TRP HB2 H 3.075 0.1 2 911 75 75 TRP HB3 H 3.55 0.1 2 912 75 75 TRP HD1 H 7.46 0.1 1 913 75 75 TRP HE1 H 10.51 0.1 1 914 75 75 TRP HE3 H 7.38 0.1 1 915 75 75 TRP HH2 H 6.845 0.1 1 916 75 75 TRP HZ2 H 7.41 0.1 1 917 75 75 TRP HZ3 H 6.728 0.1 1 918 75 75 TRP C C 177.174 0.1 1 919 75 75 TRP CA C 58.969 0.1 1 920 75 75 TRP CB C 29.668 0.1 1 921 75 75 TRP CD1 C 129.03 0.1 1 922 75 75 TRP CE3 C 121.68 0.1 1 923 75 75 TRP CH2 C 125.41 0.1 1 924 75 75 TRP CZ2 C 115.23 0.1 1 925 75 75 TRP CZ3 C 120.08 0.1 1 926 75 75 TRP N N 122.056 0.1 1 927 75 75 TRP NE1 N 130.463 0.1 1 928 76 76 ASN H H 8.732 0.1 1 929 76 76 ASN HA H 4.606 0.1 1 930 76 76 ASN HB2 H 2.773 0.1 2 931 76 76 ASN HB3 H 3.004 0.1 2 932 76 76 ASN HD21 H 8.207 0.1 2 933 76 76 ASN HD22 H 6.915 0.1 2 934 76 76 ASN C C 177.83 0.1 1 935 76 76 ASN CA C 55.925 0.1 1 936 76 76 ASN CB C 37.876 0.1 1 937 76 76 ASN N N 114.266 0.1 1 938 76 76 ASN ND2 N 114 0.1 1 939 77 77 LYS H H 7.401 0.01 1 940 77 77 LYS HA H 3.979 0.01 1 941 77 77 LYS HB2 H 1.139 0.01 2 942 77 77 LYS HB3 H 1.495 0.01 2 943 77 77 LYS HD2 H 1.666 0.01 2 944 77 77 LYS HD3 H 1.666 0.01 2 945 77 77 LYS HE2 H 2.848 0.01 2 946 77 77 LYS HE3 H 2.848 0.01 2 947 77 77 LYS HG2 H 1.032 0.01 2 948 77 77 LYS HG3 H 1.161 0.01 2 949 77 77 LYS C C 178.859 0.1 1 950 77 77 LYS CA C 57.8 0.1 1 951 77 77 LYS CB C 31.545 0.1 1 952 77 77 LYS CD C 28.693 0.1 1 953 77 77 LYS CE C 41.583 0.1 1 954 77 77 LYS CG C 24.712 0.1 1 955 77 77 LYS N N 120.857 0.1 1 956 78 78 ILE H H 7.754 0.1 1 957 78 78 ILE HA H 3.679 0.1 1 958 78 78 ILE HB H 2.053 0.1 1 959 78 78 ILE HD1 H 0.890 0.1 1 960 78 78 ILE HG12 H 1.851 0.1 2 961 78 78 ILE HG13 H 1.856 0.1 2 962 78 78 ILE HG2 H 1.177 0.1 1 963 78 78 ILE C C 178.202 0.1 1 964 78 78 ILE CA C 65.997 0.1 1 965 78 78 ILE CB C 38.343 0.1 1 966 78 78 ILE CD1 C 12.995 0.1 1 967 78 78 ILE CG1 C 20.213 0.1 1 968 78 78 ILE CG2 C 17.918 0.1 1 969 78 78 ILE N N 118.29 0.1 1 970 79 79 SER H H 8.386 0.1 1 971 79 79 SER HA H 4.049 0.1 1 972 79 79 SER HB2 H 4.158 0.1 2 973 79 79 SER HB3 H 4.158 0.1 2 974 79 79 SER C C 175.627 0.1 1 975 79 79 SER CA C 61.084 0.1 1 976 79 79 SER CB C 62.72 0.1 1 977 79 79 SER N N 114.363 0.1 1 978 80 80 LYS H H 7.017 0.01 1 979 80 80 LYS HA H 4.005 0.01 1 980 80 80 LYS HB2 H 1.489 0.01 2 981 80 80 LYS HB3 H 1.489 0.01 2 982 80 80 LYS HD2 H 1.501 0.01 2 983 80 80 LYS HD3 H 1.501 0.01 2 984 80 80 LYS HE2 H 2.845 0.01 2 985 80 80 LYS HE3 H 2.965 0.01 2 986 80 80 LYS HG2 H 1.305 0.01 2 987 80 80 LYS HG3 H 1.305 0.01 2 988 80 80 LYS C C 177.361 0.1 1 989 80 80 LYS CA C 57.098 0.1 1 990 80 80 LYS CB C 31.083 0.1 1 991 80 80 LYS CD C 27.988 0.1 1 992 80 80 LYS CE C 42.055 0.1 1 993 80 80 LYS CG C 24.239 0.1 1 994 80 80 LYS N N 118.534 0.1 1 995 81 81 PHE H H 7.932 0.01 1 996 81 81 PHE HA H 4.467 0.01 1 997 81 81 PHE HB2 H 2.958 0.01 2 998 81 81 PHE HB3 H 3.453 0.01 2 999 81 81 PHE HD1 H 7.542 0.01 3 1000 81 81 PHE HD2 H 7.542 0.01 3 1001 81 81 PHE HE1 H 7.441 0.01 3 1002 81 81 PHE HE2 H 7.441 0.01 3 1003 81 81 PHE C C 174.969 0.1 1 1004 81 81 PHE CA C 58.5 0.1 1 1005 81 81 PHE CB C 39.516 0.1 1 1006 81 81 PHE CD1 C 132.78 0.1 3 1007 81 81 PHE CD2 C 132.78 0.1 3 1008 81 81 PHE CE1 C 129.71 0.1 3 1009 81 81 PHE CE2 C 129.71 0.1 3 1010 81 81 PHE N N 114.88 0.1 1 1011 82 82 LEU H H 7.487 0.01 1 1012 82 82 LEU HA H 4.666 0.01 1 1013 82 82 LEU HB2 H 1.574 0.01 2 1014 82 82 LEU HB3 H 1.574 0.01 2 1015 82 82 LEU HD1 H 1.09 0.01 2 1016 82 82 LEU HD2 H 1.143 0.01 2 1017 82 82 LEU HG H 1.753 0.01 1 1018 82 82 LEU C C 175.107 0.1 1 1019 82 82 LEU CA C 52.875 0.1 1 1020 82 82 LEU CB C 42.802 0.1 1 1021 82 82 LEU CD1 C 24.697 0.1 2 1022 82 82 LEU CD2 C 26.77 0.1 2 1023 82 82 LEU CG C 27.063 0.1 1 1024 82 82 LEU N N 122.945 0.1 1 1025 83 83 LYS H H 8.256 0.01 1 1026 83 83 LYS HA H 4.12 0.01 1 1027 83 83 LYS HB2 H 1.676 0.01 2 1028 83 83 LYS HB3 H 1.676 0.01 2 1029 83 83 LYS HD2 H 1.61 0.01 2 1030 83 83 LYS HD3 H 1.61 0.01 2 1031 83 83 LYS HE2 H 2.93 0.01 2 1032 83 83 LYS HE3 H 2.93 0.01 2 1033 83 83 LYS HG2 H 1.40 0.01 2 1034 83 83 LYS HG3 H 1.311 0.01 2 1035 83 83 LYS C C 176.236 0.1 1 1036 83 83 LYS CA C 56.63 0.1 1 1037 83 83 LYS CB C 31.786 0.1 1 1038 83 83 LYS CD C 28.917 0.1 1 1039 83 83 LYS CE C 42.045 0.1 1 1040 83 83 LYS CG C 24.564 0.1 1 1041 83 83 LYS N N 118.856 0.1 1 1042 84 84 ASN H H 8.684 0.1 1 1043 84 84 ASN HA H 4.304 0.1 1 1044 84 84 ASN HB2 H 2.727 0.1 2 1045 84 84 ASN HB3 H 2.929 0.1 2 1046 84 84 ASN HD21 H 7.586 0.1 2 1047 84 84 ASN HD22 H 6.86 0.1 2 1048 84 84 ASN C C 173.846 0.1 1 1049 84 84 ASN CA C 53.816 0.1 1 1050 84 84 ASN CB C 37.176 0.1 1 1051 84 84 ASN N N 116.099 0.1 1 1052 84 84 ASN ND2 N 113.4 0.1 1 1053 85 85 ARG H H 7.665 0.1 1 1054 85 85 ARG HA H 4.675 0.1 1 1055 85 85 ARG HB2 H 1.741 0.1 2 1056 85 85 ARG HB3 H 1.679 0.1 2 1057 85 85 ARG HE H 9.18 0.1 1 1058 85 85 ARG HG2 H 1.356 0.1 2 1059 85 85 ARG HG3 H 1.356 0.1 2 1060 85 85 ARG C C 175.529 0.1 1 1061 85 85 ARG CA C 53.112 0.1 1 1062 85 85 ARG CB C 31.783 0.1 1 1063 85 85 ARG CD C 42.976 0.1 1 1064 85 85 ARG CG C 25.64 0.1 1 1065 85 85 ARG N N 116.162 0.1 1 1066 85 85 ARG NE N 86.232 0.1 1 1067 86 86 SER H H 8.864 0.1 1 1068 86 86 SER HA H 4.488 0.1 1 1069 86 86 SER HB2 H 4.356 0.1 2 1070 86 86 SER HB3 H 4.01 0.1 2 1071 86 86 SER C C 174.407 0.1 1 1072 86 86 SER CA C 57.093 0.1 1 1073 86 86 SER CB C 64.84 0.1 1 1074 86 86 SER N N 119.204 0.1 1 1075 87 87 ASP H H 8.784 0.1 1 1076 87 87 ASP HA H 4.095 0.1 1 1077 87 87 ASP HB2 H 2.672 0.1 2 1078 87 87 ASP HB3 H 2.672 0.1 2 1079 87 87 ASP C C 178.111 0.1 1 1080 87 87 ASP CA C 57.801 0.1 1 1081 87 87 ASP CB C 39.056 0.1 1 1082 87 87 ASP N N 121.415 0.1 1 1083 88 88 ASN H H 8.491 0.1 1 1084 88 88 ASN HA H 4.166 0.1 1 1085 88 88 ASN HB2 H 2.642 0.1 2 1086 88 88 ASN HB3 H 2.642 0.1 2 1087 88 88 ASN HD21 H 7.618 0.1 2 1088 88 88 ASN HD22 H 7.003 0.1 2 1089 88 88 ASN C C 176.842 0.1 1 1090 88 88 ASN CA C 55.458 0.1 1 1091 88 88 ASN CB C 38.103 0.1 1 1092 88 88 ASN N N 115.811 0.1 1 1093 88 88 ASN ND2 N 113.5 0.1 1 1094 89 89 ASN H H 7.959 0.1 1 1095 89 89 ASN HA H 4.422 0.1 1 1096 89 89 ASN HB2 H 3.099 0.1 2 1097 89 89 ASN HB3 H 3.099 0.1 2 1098 89 89 ASN HD21 H 7.753 0.1 2 1099 89 89 ASN HD22 H 7.257 0.1 2 1100 89 89 ASN C C 178.159 0.1 1 1101 89 89 ASN CA C 56.632 0.1 1 1102 89 89 ASN CB C 39.749 0.1 1 1103 89 89 ASN N N 120.679 0.1 1 1104 89 89 ASN ND2 N 111.6 0.1 1 1105 90 90 ILE H H 8.373 0.1 1 1106 90 90 ILE HA H 3.84 0.1 1 1107 90 90 ILE HB H 2.03 0.1 1 1108 90 90 ILE HD1 H 0.987 0.1 1 1109 90 90 ILE HG12 H 2.160 0.1 2 1110 90 90 ILE HG13 H 1.193 0.1 2 1111 90 90 ILE HG2 H 1.339 0.1 1 1112 90 90 ILE C C 176.191 0.1 1 1113 90 90 ILE CA C 65.298 0.1 1 1114 90 90 ILE CB C 38.109 0.1 1 1115 90 90 ILE CD1 C 15.105 0.1 1 1116 90 90 ILE CG1 C 29.172 0.1 1 1117 90 90 ILE CG2 C 19.798 0.1 1 1118 90 90 ILE N N 120.84 0.1 1 1119 91 91 ARG H H 7.749 0.1 1 1120 91 91 ARG HA H 2.077 0.1 1 1121 91 91 ARG HB2 H 0.089 0.1 2 1122 91 91 ARG HB3 H 1.205 0.1 2 1123 91 91 ARG HD2 H 2.894 0.1 2 1124 91 91 ARG HD3 H 3.045 0.1 2 1125 91 91 ARG HG2 H 0.973 0.1 2 1126 91 91 ARG HG3 H 1.059 0.1 2 1127 91 91 ARG C C 178.063 0.1 1 1128 91 91 ARG CA C 58.5 0.1 1 1129 91 91 ARG CB C 28.969 0.1 1 1130 91 91 ARG CD C 43.465 0.1 1 1131 91 91 ARG CG C 26.581 0.1 1 1132 91 91 ARG N N 120.23 0.1 1 1133 92 92 ASN H H 7.959 0.1 1 1134 92 92 ASN HA H 4.167 0.1 1 1135 92 92 ASN HB2 H 2.692 0.1 2 1136 92 92 ASN HB3 H 2.644 0.1 2 1137 92 92 ASN HD21 H 7.564 0.1 2 1138 92 92 ASN HD22 H 6.81 0.1 2 1139 92 92 ASN C C 177.689 0.1 1 1140 92 92 ASN CA C 55.64 0.1 1 1141 92 92 ASN CB C 37.644 0.1 1 1142 92 92 ASN N N 115.405 0.1 1 1143 92 92 ASN ND2 N 112.4 0.1 1 1144 93 93 ARG H H 7.872 0.1 1 1145 93 93 ARG HA H 3.61 0.1 1 1146 93 93 ARG HB2 H 1.358 0.1 2 1147 93 93 ARG HB3 H 0.778 0.1 2 1148 93 93 ARG HD2 H 2.468 0.1 2 1149 93 93 ARG HD3 H 1.003 0.1 2 1150 93 93 ARG HE H 8.472 0.1 1 1151 93 93 ARG HG2 H 0.475 0.1 2 1152 93 93 ARG HG3 H -0.57 0.1 2 1153 93 93 ARG C C 177.737 0.1 1 1154 93 93 ARG CA C 57.263 0.1 1 1155 93 93 ARG CB C 29.141 0.1 1 1156 93 93 ARG CD C 42.759 0.1 1 1157 93 93 ARG CG C 22.839 0.1 1 1158 93 93 ARG N N 122.36 0.1 1 1159 93 93 ARG NE N 87.046 0.1 1 1160 94 94 TRP H H 8.411 0.1 1 1161 94 94 TRP HA H 3.818 0.1 1 1162 94 94 TRP HB2 H 3.154 0.1 2 1163 94 94 TRP HB3 H 3.310 0.1 2 1164 94 94 TRP HE1 H 9.43 0.1 1 1165 94 94 TRP N N 119.51 0.1 1 1166 94 94 TRP NE1 N 128.96 0.1 1 1167 95 95 MET HA H 3.725 0.1 1 1168 95 95 MET HB2 H 2.02 0.1 2 1169 95 95 MET HB3 H 2.02 0.1 2 1170 95 95 MET C C 178.58 0.1 1 1171 95 95 MET CA C 57.807 0.1 1 1172 95 95 MET CB C 32.023 0.1 1 1173 96 96 MET H H 7.58 0.1 1 1174 96 96 MET HA H 3.98 0.1 1 1175 96 96 MET HB2 H 2.03 0.1 2 1176 96 96 MET HB3 H 2.03 0.1 2 1177 96 96 MET HG2 H 2.522 0.1 2 1178 96 96 MET HG3 H 2.357 0.1 2 1179 96 96 MET C C 178.344 0.1 1 1180 96 96 MET CA C 58.033 0.1 1 1181 96 96 MET CB C 31.783 0.1 1 1182 96 96 MET CG C 31.271 0.1 1 1183 96 96 MET N N 118.34 0.1 1 1184 97 97 ILE H H 7.884 0.1 1 1185 97 97 ILE HA H 3.583 0.1 1 1186 97 97 ILE HB H 1.496 0.1 1 1187 97 97 ILE HD1 H 0.627 0.1 1 1188 97 97 ILE HG12 H 1.190 0.1 2 1189 97 97 ILE HG13 H 0.884 0.1 2 1190 97 97 ILE HG2 H 0.530 0.1 1 1191 97 97 ILE C C 178.154 0.1 1 1192 97 97 ILE CA C 63.656 0.1 1 1193 97 97 ILE CB C 37.637 0.1 1 1194 97 97 ILE CD1 C 12.989 0.1 1 1195 97 97 ILE CG1 C 27.505 0.1 1 1196 97 97 ILE CG2 C 16.621 0.1 1 1197 97 97 ILE N N 120.158 0.1 1 1198 98 98 ALA H H 8.064 0.1 1 1199 98 98 ALA HA H 3.515 0.1 1 1200 98 98 ALA HB H 0.605 0.1 1 1201 98 98 ALA C C 180.224 0.1 1 1202 98 98 ALA CA C 54.283 0.1 1 1203 98 98 ALA CB C 17.251 0.1 1 1204 98 98 ALA N N 123.446 0.1 1 1205 99 99 ARG H H 7.623 0.1 1 1206 99 99 ARG HA H 3.934 0.1 1 1207 99 99 ARG HB2 H 1.658 0.1 2 1208 99 99 ARG HB3 H 1.61 0.1 2 1209 99 99 ARG HD2 H 3.062 0.1 2 1210 99 99 ARG HD3 H 3.062 0.1 2 1211 99 99 ARG HG2 H 1.462 0.1 2 1212 99 99 ARG HG3 H 1.49 0.1 2 1213 99 99 ARG C C 177.923 0.1 1 1214 99 99 ARG CA C 57.968 0.1 1 1215 99 99 ARG CB C 29.606 0.1 1 1216 99 99 ARG CD C 43.437 0.1 1 1217 99 99 ARG CG C 27.048 0.1 1 1218 99 99 ARG N N 117.538 0.1 1 1219 100 100 HIS H H 7.797 0.1 1 1220 100 100 HIS HA H 4.409 0.1 1 1221 100 100 HIS HB2 H 3.134 0.1 2 1222 100 100 HIS HB3 H 3.134 0.1 2 1223 100 100 HIS HD2 H 7.12 0.1 1 1224 100 100 HIS HE1 H 8.33 0.1 1 1225 100 100 HIS C C 176.575 0.1 1 1226 100 100 HIS CA C 57.109 0.1 1 1227 100 100 HIS CB C 29.204 0.1 1 1228 100 100 HIS CD2 C 119.98 0.1 1 1229 100 100 HIS CE1 C 137.41 0.1 1 1230 100 100 HIS N N 118.311 0.1 1 1231 101 101 ARG H H 8.057 0.1 1 1232 101 101 ARG HA H 4.062 0.1 1 1233 101 101 ARG HB2 H 1.762 0.1 2 1234 101 101 ARG HB3 H 1.762 0.1 2 1235 101 101 ARG HD2 H 3.08 0.1 2 1236 101 101 ARG HD3 H 2.998 0.1 2 1237 101 101 ARG HG2 H 1.68 0.1 2 1238 101 101 ARG HG3 H 1.68 0.1 2 1239 101 101 ARG C C 177.22 0.1 1 1240 101 101 ARG CA C 57.556 0.1 1 1241 101 101 ARG CB C 30.157 0.1 1 1242 101 101 ARG CD C 43.447 0.1 1 1243 101 101 ARG CG C 27.518 0.1 1 1244 101 101 ARG N N 119.935 0.1 1 1245 102 102 ALA H H 7.917 0.1 1 1246 102 102 ALA HA H 4.167 0.1 1 1247 102 102 ALA HB H 1.367 0.1 1 1248 102 102 ALA C C 178.532 0.1 1 1249 102 102 ALA CA C 53.103 0.1 1 1250 102 102 ALA CB C 18.447 0.1 1 1251 102 102 ALA N N 122.678 0.1 1 1252 103 103 LYS H H 7.884 0.01 1 1253 103 103 LYS HA H 4.121 0.01 1 1254 103 103 LYS HB2 H 1.708 0.01 2 1255 103 103 LYS HB3 H 1.708 0.01 2 1256 103 103 LYS HD2 H 1.614 0.01 2 1257 103 103 LYS HD3 H 1.614 0.01 2 1258 103 103 LYS HE2 H 2.93 0.01 2 1259 103 103 LYS HE3 H 2.93 0.01 2 1260 103 103 LYS HG2 H 1.393 0.01 2 1261 103 103 LYS HG3 H 1.307 0.01 2 1262 103 103 LYS C C 177.08 0.1 1 1263 103 103 LYS CA C 56.856 0.1 1 1264 103 103 LYS CB C 32.48 0.1 1 1265 103 103 LYS CD C 28.94 0.1 1 1266 103 103 LYS CE C 41.931 0.1 1 1267 103 103 LYS CG C 24.681 0.1 1 1268 103 103 LYS N N 118.773 0.1 1 1269 104 104 HIS H H 8.118 0.1 1 1270 104 104 HIS HA H 4.56 0.1 1 1271 104 104 HIS HB2 H 3.2 0.1 2 1272 104 104 HIS HB3 H 3.023 0.1 2 1273 104 104 HIS HD2 H 6.985 0.1 1 1274 104 104 HIS HE1 H 8.045 0.1 1 1275 104 104 HIS C C 175.204 0.1 1 1276 104 104 HIS CA C 55.932 0.1 1 1277 104 104 HIS CB C 29.448 0.1 1 1278 104 104 HIS CD2 C 120.23 0.1 1 1279 104 104 HIS CE1 C 137.92 0.1 1 1280 104 104 HIS N N 118.685 0.1 1 1281 105 105 GLN H H 8.233 0.01 1 1282 105 105 GLN HA H 4.218 0.01 1 1283 105 105 GLN HB2 H 2.025 0.01 2 1284 105 105 GLN HB3 H 2.025 0.01 2 1285 105 105 GLN HE21 H 7.542 0.01 2 1286 105 105 GLN HE22 H 6.86 0.01 2 1287 105 105 GLN HG2 H 2.32 0.01 2 1288 105 105 GLN HG3 H 2.32 0.01 2 1289 105 105 GLN C C 176.172 0.1 1 1290 105 105 GLN CA C 56.13 0.1 1 1291 105 105 GLN CB C 28.976 0.1 1 1292 105 105 GLN CG C 33.616 0.1 1 1293 105 105 GLN N N 121.104 0.1 1 1294 105 105 GLN NE2 N 112.5 0.1 1 1295 106 106 LYS H H 8.346 0.01 1 1296 106 106 LYS HA H 4.239 0.01 1 1297 106 106 LYS HB2 H 1.782 0.01 2 1298 106 106 LYS HB3 H 1.782 0.01 2 1299 106 106 LYS HD2 H 1.66 0.01 2 1300 106 106 LYS HD3 H 1.66 0.01 2 1301 106 106 LYS HE2 H 2.965 0.01 2 1302 106 106 LYS HE3 H 2.965 0.01 2 1303 106 106 LYS HG2 H 1.435 0.01 2 1304 106 106 LYS HG3 H 1.435 0.01 2 1305 106 106 LYS C C 177.022 0.1 1 1306 106 106 LYS CA C 56.647 0.1 1 1307 106 106 LYS CB C 32.481 0.1 1 1308 106 106 LYS CD C 28.88 0.1 1 1309 106 106 LYS CE C 41.84 0.1 1 1310 106 106 LYS CG C 24.69 0.1 1 1311 106 106 LYS N N 122.274 0.1 1 1312 107 107 SER H H 8.243 0.1 1 1313 107 107 SER HA H 4.365 0.1 1 1314 107 107 SER HB2 H 3.851 0.1 2 1315 107 107 SER HB3 H 3.851 0.1 2 1316 107 107 SER C C 174.735 0.1 1 1317 107 107 SER CA C 58.487 0.1 1 1318 107 107 SER CB C 63.421 0.1 1 1319 107 107 SER N N 116.562 0.1 1 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRViewJ stop_ loop_ _Experiment_label '2D 1H-15N HxNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'R2R3 DNA binding domain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 VAL 0.13946 0.01073 3 LYS 0.53584 0.02760 4 PHE 0.57812 0.00010 5 THR 0.73029 0.00093 6 GLU 0.72191 0.00953 7 GLU 0.70987 0.00945 8 GLU 0.74669 0.00664 9 ASP 0.73424 0.01457 10 LEU 0.71389 0.00921 11 LYS 0.71977 0.01768 12 LEU 0.75148 0.01077 13 GLN 0.72246 0.02432 14 GLN 0.76763 0.01869 15 LEU 0.75451 0.00718 16 VAL 0.71529 0.00624 17 MET 0.77398 0.03033 18 ARG 0.74252 0.00654 19 TYR 0.72901 0.00514 20 GLY 0.74228 0.00043 21 ALA 0.69242 0.03857 22 LYS 0.59638 0.00888 24 TRP 0.65553 0.00693 26 ARG 0.75682 0.00229 27 ILE 0.72995 0.01801 28 SER 0.76450 0.02192 30 LEU 0.76026 0.00667 31 MET 0.66968 0.00749 32 ILE 0.64982 0.00685 33 THR 0.65753 0.00092 34 ARG 0.75307 0.02167 35 ASN 0.76055 0.02866 37 ARG 0.78076 0.01144 38 GLN 0.74507 0.00151 39 CYS 0.77376 0.00355 40 ARG 0.73939 0.00652 41 GLU 0.71875 0.03510 42 ARG 0.59016 0.02928 44 ASN 0.75101 0.02216 45 ASN 0.76050 0.00123 46 TYR 0.76446 0.02724 48 ASN 0.66095 0.02198 50 ALA 0.64964 0.01280 51 LEU 0.61437 0.01254 52 ARG 0.54428 0.01039 53 THR 0.57090 0.02255 54 ASP 0.50826 0.04409 56 TRP 0.66011 0.00163 57 SER 0.74899 0.01112 59 GLU 0.76790 0.00918 60 GLU 0.77556 0.04997 61 ASP 0.78834 0.03078 62 MET 0.75973 0.02466 63 LEU 0.72197 0.02501 64 LEU 0.77177 0.00408 65 ASP 0.70290 0.00721 66 GLN 0.72281 0.00050 67 LYS 0.79464 0.04813 68 TYR 0.75735 0.01327 69 ALA 0.77661 0.01871 70 GLU 0.72742 0.00194 71 TYR 0.73312 0.01282 72 GLY 0.71743 0.01840 74 LYS 0.71973 0.00421 75 TRP 0.73687 0.02471 76 ASN 0.77376 0.01027 77 LYS 0.69558 0.00545 78 ILE 0.72742 0.01121 79 SER 0.74778 0.00240 80 LYS 0.70502 0.00053 81 PHE 0.73699 0.02677 82 LEU 0.68104 0.00882 84 ASN 0.62204 0.01117 85 ARG 0.70250 0.01277 86 SER 0.77459 0.05946 87 ASP 0.75093 0.01624 88 ASN 0.77451 0.01909 90 ILE 0.75816 0.00844 91 ARG 0.76278 0.01295 92 ASN 0.75869 0.01960 93 ARG 0.75805 0.00038 94 TRP 0.79140 0.02731 96 MET 0.74664 0.01846 97 ILE 0.73606 0.00807 98 ALA 0.70779 0.01851 99 ARG 0.69356 0.01853 100 HIS 0.69160 0.00087 102 ALA 0.56048 0.01954 103 LYS 0.51644 0.07748 104 HIS 0.48573 0.03692 105 GLN 0.21705 0.05670 106 LYS 0.12609 0.00765 107 SER 0.08008 0.00906 stop_ save_