data_50167 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DnaJB1 J-domain+G/F rich region ; _BMRB_accession_number 50167 _BMRB_flat_file_name bmr50167.str _Entry_type original _Submission_date 2020-01-26 _Accession_date 2020-01-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and side chains assignment of DnaJB1 J-domain plus the G/F rich region' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rosenzweig Rina . . 2 Abayev-Avraham Meital . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 414 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-17 update author 'update entry citation' 2020-11-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 50168 'J-domain region of DnaJA2' 50169 'DnaJB1 J-domain' stop_ _Original_release_date 2020-01-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Hsp40s employ class-specific regulation to drive Hsp70 functional diversity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33177718 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Faust Ofrah . . 2 Abayev-Avraham Meital . . 3 Wentink Anne . . 4 Maurer Michael . . 5 Nillegoda Nadinath B. . 6 London Nir . . 7 Bukau Bernd . . 8 Rosenzweig Rina . . stop_ _Journal_abbreviation Nature _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'Hsp40, Hsp70, DnaJB1, Chaperone' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'DnaJB1 J-domain+G/F rich region' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DnaJB1 J-domain+G/F rich region' $entity_1_B1GF stop_ _System_molecular_weight 12169 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1_B1GF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common B1GF _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GKDYYQTLGLARGASDEEIK RAYRRQALRYHPDKNKEPGA EEKFKEIAEAYDVLSDPRKR EIFDRYGEEGLKGSGPSGGS GGGANGTSFSYTFHGDPHAM FAEFFGGRN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 LYS 3 4 ASP 4 5 TYR 5 6 TYR 6 7 GLN 7 8 THR 8 9 LEU 9 10 GLY 10 11 LEU 11 12 ALA 12 13 ARG 13 14 GLY 14 15 ALA 15 16 SER 16 17 ASP 17 18 GLU 18 19 GLU 19 20 ILE 20 21 LYS 21 22 ARG 22 23 ALA 23 24 TYR 24 25 ARG 25 26 ARG 26 27 GLN 27 28 ALA 28 29 LEU 29 30 ARG 30 31 TYR 31 32 HIS 32 33 PRO 33 34 ASP 34 35 LYS 35 36 ASN 36 37 LYS 37 38 GLU 38 39 PRO 39 40 GLY 40 41 ALA 41 42 GLU 42 43 GLU 43 44 LYS 44 45 PHE 45 46 LYS 46 47 GLU 47 48 ILE 48 49 ALA 49 50 GLU 50 51 ALA 51 52 TYR 52 53 ASP 53 54 VAL 54 55 LEU 55 56 SER 56 57 ASP 57 58 PRO 58 59 ARG 59 60 LYS 60 61 ARG 61 62 GLU 62 63 ILE 63 64 PHE 64 65 ASP 65 66 ARG 66 67 TYR 67 68 GLY 68 69 GLU 69 70 GLU 70 71 GLY 71 72 LEU 72 73 LYS 73 74 GLY 74 75 SER 75 76 GLY 76 77 PRO 77 78 SER 78 79 GLY 79 80 GLY 80 81 SER 81 82 GLY 82 83 GLY 83 84 GLY 84 85 ALA 85 86 ASN 86 87 GLY 87 88 THR 88 89 SER 89 90 PHE 90 91 SER 91 92 TYR 92 93 THR 93 94 PHE 94 95 HIS 95 96 GLY 96 97 ASP 97 98 PRO 98 99 HIS 99 100 ALA 100 101 MET 101 102 PHE 102 103 ALA 103 104 GLU 104 105 PHE 105 106 PHE 106 107 GLY 107 108 GLY 108 109 ARG 109 110 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1_B1GF 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1_B1GF 'recombinant technology' . . . . plasmid pPET29b 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_B1GF 4 mM '[U-15N; U-13C]' HEPES 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1_B1GF 4 mM [U-15N;U-13C] HEPES 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 99.9 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 4.0.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_18.8T _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '800 MHz Bruker spectrometer equipped with triple resonance single (z) gradient cryoprobe' save_ save_NMR_spectrometer_2_14.1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '600 MHz Bruker spectrometer' save_ save_NMR_spectrometer_3_23.5T _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 1000 _Details '1GHz Bruker spectrometer equipped with triple resonance single (z) gradient cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_HMQC_Methyl_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HMQC_Methyl' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '4mM 15N, 13C-DnaJB1GF, in 50mM HEPES buffer pH 7.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Backbone and side chains resonances assignment' 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 carbons' ppm 2.7 internal direct . . . 1 DSS H 1 'methyl protons' ppm 0.08 internal direct . . . 1 na N 15 nitrogen ppm 0 external indirect . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_B1GF_BMRB _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HCACO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D H(CCO)NH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'DnaJB1 J-domain+G/F rich region' _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 1 GLY HA2 H 4.002 0.000 1 2 2 1 GLY C C 173.831 0.000 1 3 2 1 GLY CA C 44.801 0.000 1 4 3 2 LYS H H 8.484 0.022 1 5 3 2 LYS HA H 3.808 0.000 1 6 3 2 LYS HB2 H 1.375 0.000 2 7 3 2 LYS HB3 H 1.462 0.000 2 8 3 2 LYS HD2 H 1.26 0.000 1 9 3 2 LYS HE2 H 2.845 0.000 1 10 3 2 LYS C C 175.842 0.000 1 11 3 2 LYS CA C 57.339 0.000 1 12 3 2 LYS CB C 33.332 0.000 1 13 3 2 LYS CG C 25.576 0.000 1 14 3 2 LYS CD C 29.639 0.000 1 15 3 2 LYS N N 121.912 0.713 1 16 4 3 ASP H H 8.318 0.026 1 17 4 3 ASP HA H 4.771 0.000 1 18 4 3 ASP HB2 H 2.486 0.000 2 19 4 3 ASP HB3 H 2.859 0.000 2 20 4 3 ASP C C 176.575 0.000 1 21 4 3 ASP CA C 52.662 0.000 1 22 4 3 ASP CB C 41.528 0.000 1 23 4 3 ASP N N 120.611 0.742 1 24 5 4 TYR H H 5.769 0.026 1 25 5 4 TYR HA H 4.018 0.000 1 26 5 4 TYR HB2 H 2.542 0.000 1 27 5 4 TYR HD1 H 5.647 0.000 1 28 5 4 TYR HD2 H 5.647 0.000 1 29 5 4 TYR HE1 H 6.349 0.000 1 30 5 4 TYR HE2 H 6.349 0.000 1 31 5 4 TYR C C 177.21 0.000 1 32 5 4 TYR CA C 59.884 0.000 1 33 5 4 TYR CB C 38.463 0.000 1 34 5 4 TYR CD1 C 131.154 0.000 1 35 5 4 TYR CD2 C 131.154 0.000 1 36 5 4 TYR CE1 C 118.707 0.000 1 37 5 4 TYR CE2 C 118.707 0.000 1 38 5 4 TYR N N 121.547 0.885 1 39 6 5 TYR H H 7.701 0.031 1 40 6 5 TYR HA H 3.694 0.000 1 41 6 5 TYR HB2 H 2.839 0.000 2 42 6 5 TYR HB3 H 3.046 0.000 2 43 6 5 TYR HD1 H 7.036 0.000 1 44 6 5 TYR HD2 H 7.036 0.000 1 45 6 5 TYR HE1 H 6.88 0.000 1 46 6 5 TYR HE2 H 6.88 0.000 1 47 6 5 TYR C C 178.813 0.000 1 48 6 5 TYR CA C 62.838 0.000 1 49 6 5 TYR CB C 36.169 0.000 1 50 6 5 TYR CD1 C 130.851 0.000 1 51 6 5 TYR CD2 C 130.851 0.000 1 52 6 5 TYR CE1 C 118.168 0.000 1 53 6 5 TYR CE2 C 118.168 0.000 1 54 6 5 TYR N N 114.367 0.502 1 55 7 6 GLN H H 7.738 0.017 1 56 7 6 GLN HA H 4.061 0.000 1 57 7 6 GLN HB2 H 2.058 0.000 1 58 7 6 GLN HG2 H 2.494 0.105 2 59 7 6 GLN HG3 H 2.258 0.000 2 60 7 6 GLN C C 180.346 0.000 1 61 7 6 GLN N N 123.923 0.000 1 62 8 7 THR H H 8.175 0.030 1 63 8 7 THR HA H 4.708 0.000 1 64 8 7 THR HB H 3.675 0.000 1 65 8 7 THR HG2 H 1.014 0.000 1 66 8 7 THR C C 179.01 0.000 1 67 8 7 THR CA C 66.732 0.000 1 68 8 7 THR CB C 68.322 0.000 1 69 8 7 THR CG2 C 22.915 0.000 1 70 8 7 THR N N 117.889 0.177 1 71 9 8 LEU H H 6.924 0.028 1 72 9 8 LEU HA H 4.208 0.000 1 73 9 8 LEU HB2 H 1.568 0.000 1 74 9 8 LEU HG H 1.464 0.000 1 75 9 8 LEU HD1 H 0.838 0.000 2 76 9 8 LEU HD2 H 0.754 0.000 2 77 9 8 LEU C C 175.229 0.000 1 78 9 8 LEU CA C 54.533 0.000 1 79 9 8 LEU CB C 42.108 0.000 1 80 9 8 LEU CD1 C 23.094 0.000 2 81 9 8 LEU CD2 C 25.94 0.000 2 82 9 8 LEU N N 115.792 0.602 1 83 10 9 GLY H H 7.916 0.026 1 84 10 9 GLY HA2 H 3.816 0.000 1 85 10 9 GLY C C 174.483 0.000 1 86 10 9 GLY CA C 46.298 0.000 1 87 10 9 GLY N N 109.459 0.479 1 88 11 10 LEU H H 8.064 0.025 1 89 11 10 LEU HA H 4.528 0.000 1 90 11 10 LEU HB2 H 1.643 0.000 1 91 11 10 LEU HG H 1.328 0.000 1 92 11 10 LEU HD1 H 0.85 0.000 2 93 11 10 LEU HD2 H 0.805 0.000 2 94 11 10 LEU C C 175.473 0.000 1 95 11 10 LEU CA C 53.057 0.000 1 96 11 10 LEU CB C 47.045 0.000 1 97 11 10 LEU CD1 C 23.242 0.000 2 98 11 10 LEU CD2 C 28.576 0.000 2 99 11 10 LEU N N 119.539 0.441 1 100 12 11 ALA H H 8.093 0.020 1 101 12 11 ALA HA H 4.306 0.000 1 102 12 11 ALA HB H 1.207 0.004 1 103 12 11 ALA C C 176.788 0.000 1 104 12 11 ALA CA C 50.299 0.000 1 105 12 11 ALA CB C 20.264 0.000 1 106 12 11 ALA N N 122.506 0.405 1 107 13 12 ARG H H 7.898 0.024 1 108 13 12 ARG HA H 4.542 0.000 1 109 13 12 ARG HB2 H 1.315 0.000 1 110 13 12 ARG HG2 H 0.955 0.000 1 111 13 12 ARG HD2 H 2.597 0.000 2 112 13 12 ARG HD3 H 2.709 0.000 2 113 13 12 ARG C C 177.271 0.000 1 114 13 12 ARG CA C 57.639 0.000 1 115 13 12 ARG CB C 29.15 0.000 1 116 13 12 ARG N N 117.867 0.515 1 117 14 13 GLY H H 7.774 0.023 1 118 14 13 GLY HA2 H 3.749 0.000 1 119 14 13 GLY C C 174.436 0.000 1 120 14 13 GLY CA C 44.462 0.000 1 121 14 13 GLY N N 107.945 0.599 1 122 15 14 ALA H H 7.063 0.023 1 123 15 14 ALA HA H 4.34 0.093 1 124 15 14 ALA HB H 1.579 0.000 1 125 15 14 ALA C C 177.065 0.000 1 126 15 14 ALA CA C 52.694 0.000 1 127 15 14 ALA CB C 20.666 0.000 1 128 15 14 ALA N N 122.217 0.707 1 129 16 15 SER H H 8.927 0.019 1 130 16 15 SER HA H 4.691 0.084 1 131 16 15 SER HB2 H 4.135 0.111 1 132 16 15 SER C C 174.694 0.000 1 133 16 15 SER CA C 57.093 0.000 1 134 16 15 SER CB C 65.63 0.213 1 135 16 15 SER N N 119.55 1.325 1 136 17 16 ASP H H 8.751 0.018 1 137 17 16 ASP HA H 4.24 0.000 1 138 17 16 ASP HB2 H 2.588 0.000 1 139 17 16 ASP C C 178.952 0.000 1 140 17 16 ASP CA C 58.309 0.000 1 141 17 16 ASP CB C 40.953 0.000 1 142 17 16 ASP N N 120.408 0.837 1 143 18 17 GLU H H 8.559 0.019 1 144 18 17 GLU HA H 4.008 0.000 1 145 18 17 GLU HB2 H 1.983 0.101 2 146 18 17 GLU HB3 H 2.009 0.000 2 147 18 17 GLU HG2 H 2.251 0.000 1 148 18 17 GLU C C 178.938 0.000 1 149 18 17 GLU CA C 59.502 0.000 1 150 18 17 GLU CB C 29.315 0.000 1 151 18 17 GLU CG C 36.058 0.000 1 152 18 17 GLU N N 119.498 0.524 1 153 19 18 GLU H H 7.84 0.019 1 154 19 18 GLU HB2 H 1.932 0.000 1 155 19 18 GLU HG2 H 2.21 0.000 2 156 19 18 GLU HG3 H 2.355 0.000 2 157 19 18 GLU C C 179.814 0.000 1 158 19 18 GLU CA C 59.435 0.000 1 159 19 18 GLU CB C 29.596 0.000 1 160 19 18 GLU CG C 37.279 0.000 1 161 19 18 GLU N N 120.634 0.580 1 162 20 19 ILE H H 8.362 0.015 1 163 20 19 ILE HA H 3.596 0.000 1 164 20 19 ILE HB H 1.939 0.000 1 165 20 19 ILE HG12 H 1.659 0.000 1 166 20 19 ILE HG2 H 0.674 0.000 1 167 20 19 ILE HD1 H 0.669 0.000 1 168 20 19 ILE C C 177.149 0.000 1 169 20 19 ILE CA C 66.255 0.000 1 170 20 19 ILE CB C 38.111 0.000 1 171 20 19 ILE CG2 C 17.342 0.000 1 172 20 19 ILE CD1 C 14.13 0.000 1 173 20 19 ILE N N 122.131 0.516 1 174 21 20 LYS H H 7.789 0.026 1 175 21 20 LYS HA H 4.012 0.000 1 176 21 20 LYS HB2 H 2.006 0.000 1 177 21 20 LYS HD2 H 1.681 0.000 1 178 21 20 LYS HE2 H 2.891 0.000 1 179 21 20 LYS C C 178.529 0.000 1 180 21 20 LYS CA C 61.019 0.000 1 181 21 20 LYS CB C 32.747 0.000 1 182 21 20 LYS N N 119.473 0.538 1 183 22 21 ARG H H 8.089 0.019 1 184 22 21 ARG HA H 3.9 0.000 1 185 22 21 ARG HB2 H 1.829 0.000 1 186 22 21 ARG HG2 H 1.558 0.000 1 187 22 21 ARG HD2 H 3.098 0.000 2 188 22 21 ARG HD3 H 3.173 0.000 2 189 22 21 ARG C C 178.925 0.000 1 190 22 21 ARG CA C 59.744 0.000 1 191 22 21 ARG CB C 30.576 0.000 1 192 22 21 ARG CG C 28.167 0.000 1 193 22 21 ARG CD C 43.794 0.000 1 194 22 21 ARG N N 117.803 0.584 1 195 23 22 ALA H H 8.3 0.013 1 196 23 22 ALA HA H 4.152 0.000 1 197 23 22 ALA HB H 1.692 0.000 1 198 23 22 ALA C C 179.309 0.000 1 199 23 22 ALA CA C 55.236 0.000 1 200 23 22 ALA CB C 19.504 0.000 1 201 23 22 ALA N N 123.594 1.178 1 202 24 23 TYR H H 8.34 0.022 1 203 24 23 TYR HA H 3.793 0.000 1 204 24 23 TYR HB2 H 2.396 0.000 2 205 24 23 TYR HB3 H 2.554 0.000 2 206 24 23 TYR HD1 H 5.784 0.000 1 207 24 23 TYR HD2 H 5.784 0.000 1 208 24 23 TYR HE1 H 5.826 0.000 1 209 24 23 TYR HE2 H 5.826 0.000 1 210 24 23 TYR C C 175.636 0.000 1 211 24 23 TYR CA C 61.168 0.000 1 212 24 23 TYR CB C 38.408 0.000 1 213 24 23 TYR CD1 C 132.19 0.000 1 214 24 23 TYR CD2 C 132.19 0.000 1 215 24 23 TYR CE1 C 116.292 0.000 1 216 24 23 TYR CE2 C 116.292 0.000 1 217 24 23 TYR N N 118.899 0.791 1 218 25 24 ARG H H 7.712 0.022 1 219 25 24 ARG HA H 3.908 0.000 1 220 25 24 ARG HB2 H 1.67 0.000 2 221 25 24 ARG HB3 H 1.767 0.000 2 222 25 24 ARG HG2 H 1.32 0.000 1 223 25 24 ARG HD2 H 2.996 0.000 2 224 25 24 ARG HD3 H 3.171 0.000 2 225 25 24 ARG C C 177.416 0.000 1 226 25 24 ARG CA C 59.939 0.000 1 227 25 24 ARG CB C 29.997 0.000 1 228 25 24 ARG N N 117.152 0.527 1 229 26 25 ARG H H 7.653 0.020 1 230 26 25 ARG HA H 3.933 0.000 1 231 26 25 ARG HB2 H 2.088 0.000 2 232 26 25 ARG HB3 H 1.878 0.000 2 233 26 25 ARG HG2 H 1.673 0.000 2 234 26 25 ARG HG3 H 1.561 0.000 2 235 26 25 ARG HD2 H 3.36 0.000 2 236 26 25 ARG HD3 H 3.162 0.000 2 237 26 25 ARG C C 175.994 0.000 1 238 26 25 ARG CA C 56.189 0.000 1 239 26 25 ARG CB C 30.888 0.000 1 240 26 25 ARG CG C 27.505 0.000 1 241 26 25 ARG CD C 43.984 0.000 1 242 26 25 ARG N N 114.735 0.420 1 243 27 26 GLN H H 8.409 0.000 1 244 27 26 GLN HA H 4.328 0.000 1 245 27 26 GLN HB2 H 1.99 0.000 2 246 27 26 GLN HB3 H 2.126 0.000 2 247 27 26 GLN HG2 H 2.583 0.000 2 248 27 26 GLN HG3 H 2.285 0.000 2 249 27 26 GLN C C 177.809 0.000 1 250 27 26 GLN CA C 57.808 0.000 1 251 27 26 GLN CB C 29.085 0.000 1 252 27 26 GLN CG C 34.037 0.000 1 253 27 26 GLN N N 118.22 0.563 1 254 28 27 ALA H H 9.237 0.018 1 255 28 27 ALA HA H 3.866 0.000 1 256 28 27 ALA HB H 1.01 0.000 1 257 28 27 ALA C C 179.573 0.000 1 258 28 27 ALA CA C 55.875 0.000 1 259 28 27 ALA CB C 17.689 0.021 1 260 28 27 ALA N N 122.772 1.184 1 261 29 28 LEU H H 7.412 0.023 1 262 29 28 LEU HA H 4.069 0.099 1 263 29 28 LEU HB2 H 1.761 0.000 2 264 29 28 LEU HB3 H 1.673 0.000 2 265 29 28 LEU HG H 1.425 0.000 1 266 29 28 LEU HD1 H 0.854 0.083 2 267 29 28 LEU HD2 H 0.777 0.000 2 268 29 28 LEU C C 179.285 0.000 1 269 29 28 LEU CA C 57.998 0.000 1 270 29 28 LEU CB C 42.31 0.000 1 271 29 28 LEU CG C 27.18 0.000 1 272 29 28 LEU CD1 C 24.926 0.000 2 273 29 28 LEU CD2 C 23.805 0.000 2 274 29 28 LEU N N 113.613 0.510 1 275 30 29 ARG H H 7.167 0.031 1 276 30 29 ARG HA H 3.749 0.000 1 277 30 29 ARG HB2 H 1.651 0.000 1 278 30 29 ARG HG2 H 1.188 0.000 1 279 30 29 ARG HD2 H 2.871 0.000 1 280 30 29 ARG C C 177.649 0.000 1 281 30 29 ARG CA C 58.539 0.000 1 282 30 29 ARG CB C 30.252 0.000 1 283 30 29 ARG CG C 26.542 0.000 1 284 30 29 ARG CD C 43.725 0.000 1 285 30 29 ARG N N 116.646 0.000 1 286 31 30 TYR H H 7.537 0.036 1 287 31 30 TYR HB2 H 2.406 0.084 1 288 31 30 TYR HD1 H 7.128 0.000 1 289 31 30 TYR HD2 H 7.128 0.000 1 290 31 30 TYR HE1 H 6.708 0.000 1 291 31 30 TYR HE2 H 6.708 0.000 1 292 31 30 TYR C C 172.014 0.000 1 293 31 30 TYR CA C 57.806 0.000 1 294 31 30 TYR CB C 38.343 0.000 1 295 31 30 TYR CD1 C 133.571 0.000 1 296 31 30 TYR CD2 C 133.571 0.000 1 297 31 30 TYR CE1 C 117.493 0.000 1 298 31 30 TYR CE2 C 117.493 0.000 1 299 31 30 TYR N N 113.699 0.674 1 300 32 31 HIS H H 7.033 0.016 1 301 32 31 HIS HD1 H 5.006 0.000 1 302 32 31 HIS C C 175.967 0.000 1 303 32 31 HIS CA C 55.932 0.000 1 304 32 31 HIS CB C 30.509 0.000 1 305 32 31 HIS CD2 C 116.662 0.000 1 306 32 31 HIS N N 122.667 0.537 1 307 33 32 PRO CA C 64.464 0.000 1 308 33 32 PRO CB C 31.715 0.000 1 309 34 33 ASP H H 10.316 0.018 1 310 34 33 ASP HA H 4.372 0.000 1 311 34 33 ASP HB2 H 2.682 0.000 2 312 34 33 ASP HB3 H 2.508 0.000 2 313 34 33 ASP C C 177.21 0.000 1 314 34 33 ASP CA C 56.378 0.000 1 315 34 33 ASP CB C 40.331 0.149 1 316 34 33 ASP N N 120.306 0.000 1 317 35 34 LYS H H 7.83 0.022 1 318 35 34 LYS HA H 4.287 0.000 1 319 35 34 LYS HB2 H 1.674 0.000 2 320 35 34 LYS HB3 H 1.78 0.000 2 321 35 34 LYS HG2 H 1.153 0.000 2 322 35 34 LYS HG3 H 1.217 0.000 2 323 35 34 LYS HD2 H 1.476 0.000 1 324 35 34 LYS HE2 H 2.646 0.000 2 325 35 34 LYS HE3 H 2.773 0.000 2 326 35 34 LYS C C 175.711 0.000 1 327 35 34 LYS CA C 55.569 0.000 1 328 35 34 LYS CB C 34.32 0.000 1 329 35 34 LYS CG C 24.706 0.000 1 330 35 34 LYS CD C 28.273 0.000 1 331 35 34 LYS CE C 42.059 0.000 1 332 35 34 LYS N N 116.859 0.491 1 333 36 35 ASN H H 8.16 0.025 1 334 36 35 ASN HA H 4.584 0.000 1 335 36 35 ASN HB2 H 2.517 0.122 2 336 36 35 ASN HB3 H 2.604 0.000 2 337 36 35 ASN C C 173.81 0.000 1 338 36 35 ASN CA C 52.608 0.000 1 339 36 35 ASN CB C 38.883 0.000 1 340 36 35 ASN N N 119.974 0.467 1 341 37 36 LYS H H 8.542 0.027 1 342 37 36 LYS HA H 4.371 0.000 1 343 37 36 LYS HB2 H 2.005 0.000 1 344 37 36 LYS HG2 H 1.393 0.109 1 345 37 36 LYS HD2 H 1.514 0.000 1 346 37 36 LYS HE2 H 2.887 0.104 2 347 37 36 LYS HE3 H 2.844 0.000 2 348 37 36 LYS C C 177.334 0.000 1 349 37 36 LYS CA C 53.898 0.000 1 350 37 36 LYS CB C 31.4 0.000 1 351 37 36 LYS CG C 24.595 0.000 1 352 37 36 LYS CD C 28.345 0.000 1 353 37 36 LYS CE C 42.595 0.000 1 354 37 36 LYS N N 122.204 0.502 1 355 38 37 GLU H H 8.449 0.018 1 356 38 37 GLU C C 175.203 0.000 1 357 38 37 GLU CA C 55.372 0.000 1 358 38 37 GLU CB C 28.452 0.000 1 359 38 37 GLU N N 123.015 0.459 1 360 40 39 GLY H H 8.968 0.000 1 361 40 39 GLY HA2 H 3.928 0.000 2 362 40 39 GLY HA3 H 4.083 0.000 2 363 40 39 GLY C C 175.98 0.000 1 364 40 39 GLY CA C 45.582 0.000 1 365 40 39 GLY N N 112.013 0.000 1 366 41 40 ALA H H 7.861 0.025 1 367 41 40 ALA HA H 3.98 0.000 1 368 41 40 ALA HB H 1.453 0.000 1 369 41 40 ALA C C 178.897 0.000 1 370 41 40 ALA CA C 56.423 0.000 1 371 41 40 ALA CB C 18.065 0.000 1 372 41 40 ALA N N 124.822 0.433 1 373 42 41 GLU H H 8.643 0.022 1 374 42 41 GLU HA H 3.977 0.000 1 375 42 41 GLU HB2 H 2 0.000 1 376 42 41 GLU HG2 H 2.219 0.000 2 377 42 41 GLU HG3 H 2.306 0.000 2 378 42 41 GLU C C 179.42 0.000 1 379 42 41 GLU CA C 60.101 0.000 1 380 42 41 GLU CB C 28.923 0.000 1 381 42 41 GLU CG C 36.512 0.000 1 382 42 41 GLU N N 117.321 0.542 1 383 43 42 GLU H H 8.201 0.003 1 384 43 42 GLU HA H 3.988 0.000 1 385 43 42 GLU HB2 H 1.947 0.000 2 386 43 42 GLU HB3 H 2 0.000 2 387 43 42 GLU HG2 H 2.175 0.000 2 388 43 42 GLU HG3 H 2.297 0.000 2 389 43 42 GLU C C 179.153 0.000 1 390 43 42 GLU CA C 59.814 0.000 1 391 43 42 GLU CB C 28.861 0.000 1 392 43 42 GLU CG C 36.642 0.000 1 393 43 42 GLU N N 120.885 0.462 1 394 44 43 LYS H H 7.737 0.018 1 395 44 43 LYS HA H 3.781 0.000 1 396 44 43 LYS HB2 H 1.441 0.000 1 397 44 43 LYS HG2 H 0.906 0.000 2 398 44 43 LYS HG3 H 0.672 0.000 2 399 44 43 LYS HD2 H 1.108 0.000 1 400 44 43 LYS HE2 H 2.529 0.000 1 401 44 43 LYS C C 178.5 0.000 1 402 44 43 LYS CA C 58.399 0.000 1 403 44 43 LYS CB C 31.112 0.000 1 404 44 43 LYS CG C 24.355 0.000 1 405 44 43 LYS CD C 28.166 0.000 1 406 44 43 LYS CE C 42.029 0.000 1 407 44 43 LYS N N 120.749 0.558 1 408 45 44 PHE H H 8.883 0.019 1 409 45 44 PHE HA H 3.913 0.000 1 410 45 44 PHE HB2 H 3.108 0.000 2 411 45 44 PHE HB3 H 3.334 0.000 2 412 45 44 PHE HD1 H 7.028 0.000 1 413 45 44 PHE HD2 H 7.028 0.000 1 414 45 44 PHE HE1 H 6.567 0.000 1 415 45 44 PHE HE2 H 6.567 0.000 1 416 45 44 PHE C C 178.499 0.000 1 417 45 44 PHE CA C 62.631 0.000 1 418 45 44 PHE CB C 39.022 0.000 1 419 45 44 PHE CD1 C 133.287 0.000 1 420 45 44 PHE CD2 C 133.287 0.000 1 421 45 44 PHE CE1 C 130.099 0.000 1 422 45 44 PHE CE2 C 130.099 0.000 1 423 45 44 PHE N N 120.055 0.566 1 424 46 45 LYS H H 7.903 0.022 1 425 46 45 LYS HA H 3.749 0.000 1 426 46 45 LYS HB2 H 2.258 0.000 1 427 46 45 LYS HG2 H 1.539 0.000 2 428 46 45 LYS HG3 H 1.741 0.000 2 429 46 45 LYS HD2 H 2.017 0.000 1 430 46 45 LYS HE2 H 2.988 0.000 1 431 46 45 LYS C C 177.815 0.000 1 432 46 45 LYS CA C 60.574 0.000 1 433 46 45 LYS CB C 32.1 0.000 1 434 46 45 LYS N N 119.393 0.574 1 435 47 46 GLU H H 8 0.031 1 436 47 46 GLU HA H 3.897 0.000 1 437 47 46 GLU HB2 H 1.953 0.000 2 438 47 46 GLU HB3 H 2.071 0.000 2 439 47 46 GLU HG2 H 2.339 0.000 2 440 47 46 GLU HG3 H 2.235 0.000 2 441 47 46 GLU C C 180.179 0.000 1 442 47 46 GLU CA C 59.198 0.000 1 443 47 46 GLU CB C 29.092 0.000 1 444 47 46 GLU CG C 36.338 0.000 1 445 47 46 GLU N N 120.554 0.490 1 446 48 47 ILE H H 8.326 0.028 1 447 48 47 ILE HB H 1.953 0.000 1 448 48 47 ILE HG12 H 1.449 0.000 2 449 48 47 ILE HG13 H 1.562 0.000 2 450 48 47 ILE HG2 H 0.804 0.000 1 451 48 47 ILE HD1 H 0.732 0.000 1 452 48 47 ILE C C 176.018 0.000 1 453 48 47 ILE CA C 64.875 0.000 1 454 48 47 ILE CB C 38.443 0.000 1 455 48 47 ILE CG2 C 21.063 0.000 1 456 48 47 ILE CD1 C 16.18 0.000 1 457 48 47 ILE N N 121.514 0.538 1 458 49 48 ALA H H 6.92 0.020 1 459 49 48 ALA HA H 3.868 0.000 1 460 49 48 ALA HB H 1.488 0.000 1 461 49 48 ALA C C 178.285 0.000 1 462 49 48 ALA CA C 55.126 0.000 1 463 49 48 ALA CB C 18.563 0.042 1 464 49 48 ALA N N 121.793 0.544 1 465 50 49 GLU H H 7.361 0.016 1 466 50 49 GLU HB2 H 1.768 0.000 1 467 50 49 GLU HG2 H 2.666 0.000 1 468 50 49 GLU C C 176.129 0.000 1 469 50 49 GLU CA C 59.074 0.000 1 470 50 49 GLU CB C 28.937 0.000 1 471 50 49 GLU CG C 36.25 0.000 1 472 50 49 GLU N N 119.098 0.516 1 473 51 50 ALA H H 7.66 0.020 1 474 51 50 ALA HA H 3.066 0.000 1 475 51 50 ALA HB H 1.393 0.101 1 476 51 50 ALA C C 178.538 0.000 1 477 51 50 ALA CA C 54.664 0.000 1 478 51 50 ALA CB C 18.492 0.049 1 479 51 50 ALA N N 118.047 0.539 1 480 52 51 TYR H H 7.838 0.026 1 481 52 51 TYR HA H 3.498 0.000 1 482 52 51 TYR HB2 H 2.194 0.000 2 483 52 51 TYR HB3 H 2.403 0.000 2 484 52 51 TYR HD1 H 6.168 0.000 1 485 52 51 TYR HD2 H 6.168 0.000 1 486 52 51 TYR HE1 H 6.236 0.000 1 487 52 51 TYR HE2 H 6.236 0.000 1 488 52 51 TYR C C 177.306 0.000 1 489 52 51 TYR CA C 61.415 0.000 1 490 52 51 TYR CB C 39.683 0.000 1 491 52 51 TYR CD1 C 131.694 0.000 1 492 52 51 TYR CD2 C 131.694 0.000 1 493 52 51 TYR CE1 C 117.405 0.000 1 494 52 51 TYR CE2 C 117.405 0.000 1 495 52 51 TYR N N 115.867 0.061 1 496 53 52 ASP H H 8.33 0.027 1 497 53 52 ASP HA H 3.684 0.000 1 498 53 52 ASP HB2 H 2.531 0.000 2 499 53 52 ASP HB3 H 2.715 0.000 2 500 53 52 ASP C C 176.751 0.000 1 501 53 52 ASP CA C 58.075 0.000 1 502 53 52 ASP CB C 42.874 0.000 1 503 53 52 ASP N N 122.91 0.449 1 504 54 53 VAL H H 7.24 0.022 1 505 54 53 VAL HG1 H 0.099 0.002 2 506 54 53 VAL HG2 H 0.164 0.000 2 507 54 53 VAL C C 176.205 0.000 1 508 54 53 VAL CA C 66.359 0.000 1 509 54 53 VAL CB C 31.553 0.000 1 510 54 53 VAL CG1 C 20.696 0.000 2 511 54 53 VAL CG2 C 22.555 0.000 2 512 54 53 VAL N N 114.153 0.574 1 513 55 54 LEU H H 7.499 0.020 1 514 55 54 LEU HA H 3.427 0.000 1 515 55 54 LEU HB2 H 1.214 0.000 1 516 55 54 LEU HG H 0.913 0.000 1 517 55 54 LEU HD1 H 0.154 0.000 2 518 55 54 LEU HD2 H -0.048 0.000 2 519 55 54 LEU C C 177.416 0.000 1 520 55 54 LEU CA C 56.753 0.000 1 521 55 54 LEU CB C 41.549 0.000 1 522 55 54 LEU CD1 C 22.013 0.070 2 523 55 54 LEU CD2 C 25.125 0.000 2 524 55 54 LEU N N 110.874 0.551 1 525 56 55 SER H H 7.771 0.023 1 526 56 55 SER HA H 3.828 0.000 1 527 56 55 SER HB2 H 3.529 0.111 1 528 56 55 SER C C 173.523 0.000 1 529 56 55 SER CA C 59.26 0.000 1 530 56 55 SER CB C 63.475 0.000 1 531 56 55 SER N N 109.424 0.394 1 532 57 56 ASP H H 6.915 0.000 1 533 57 56 ASP HA H 5.035 0.000 1 534 57 56 ASP HB2 H 2.639 0.000 1 535 57 56 ASP C C 173.752 0.000 1 536 57 56 ASP CA C 49.702 0.000 1 537 57 56 ASP CB C 42.826 0.000 1 538 57 56 ASP N N 125.154 0.000 1 539 58 57 PRO C C 176.024 0.000 1 540 58 57 PRO CA C 65.176 0.000 1 541 58 57 PRO CB C 32.454 0.000 1 542 59 58 ARG H H 7.754 0.014 1 543 59 58 ARG HA H 4.011 0.000 1 544 59 58 ARG HB2 H 2.208 0.000 2 545 59 58 ARG HB3 H 1.973 0.000 2 546 59 58 ARG HG2 H 1.536 0.000 2 547 59 58 ARG HG3 H 1.822 0.000 2 548 59 58 ARG HD2 H 3.131 0.000 2 549 59 58 ARG HD3 H 3.068 0.000 2 550 59 58 ARG C C 178.985 0.000 1 551 59 58 ARG CA C 58.954 0.000 1 552 59 58 ARG CB C 30.02 0.000 1 553 59 58 ARG CG C 26.815 0.000 1 554 59 58 ARG CD C 42.934 0.000 1 555 59 58 ARG N N 116.081 0.546 1 556 60 59 LYS H H 7.144 0.029 1 557 60 59 LYS HA H 3.705 0.000 1 558 60 59 LYS HB2 H 1.53 0.000 1 559 60 59 LYS HG2 H 1.01 0.000 1 560 60 59 LYS HD2 H 1.228 0.000 1 561 60 59 LYS HE2 H 2.246 0.000 1 562 60 59 LYS C C 177.886 0.000 1 563 60 59 LYS CA C 60.249 0.000 1 564 60 59 LYS CB C 32.887 0.000 1 565 60 59 LYS CG C 26.063 0.000 1 566 60 59 LYS CD C 30.821 0.000 1 567 60 59 LYS N N 118.643 0.615 1 568 61 60 ARG H H 9.016 0.018 1 569 61 60 ARG HA H 3.432 0.000 1 570 61 60 ARG HB2 H 1.904 0.000 1 571 61 60 ARG HG2 H 1.546 0.000 2 572 61 60 ARG HG3 H 1.69 0.000 2 573 61 60 ARG HD2 H 3.064 0.000 1 574 61 60 ARG C C 177.393 0.000 1 575 61 60 ARG CA C 60.747 0.000 1 576 61 60 ARG CB C 29.769 0.000 1 577 61 60 ARG CG C 26.803 0.000 1 578 61 60 ARG CD C 43.53 0.000 1 579 61 60 ARG N N 121.048 0.582 1 580 62 61 GLU H H 7.603 0.026 1 581 62 61 GLU HA H 4.028 0.000 1 582 62 61 GLU HB2 H 1.979 0.000 2 583 62 61 GLU HB3 H 2.049 0.000 2 584 62 61 GLU HG2 H 2.29 0.000 2 585 62 61 GLU HG3 H 2.199 0.000 2 586 62 61 GLU C C 178.866 0.000 1 587 62 61 GLU CA C 59.544 0.000 1 588 62 61 GLU CB C 29.082 0.000 1 589 62 61 GLU CG C 36 0.000 1 590 62 61 GLU N N 116.869 0.530 1 591 63 62 ILE H H 7.363 0.030 1 592 63 62 ILE HB H 1.809 0.019 1 593 63 62 ILE HG12 H 1.106 0.000 1 594 63 62 ILE HG2 H 0.847 0.000 1 595 63 62 ILE HD1 H 0.619 0.000 1 596 63 62 ILE C C 177.903 0.000 1 597 63 62 ILE CA C 65.007 0.000 1 598 63 62 ILE CB C 37.96 0.000 1 599 63 62 ILE CG2 C 17.683 0.000 1 600 63 62 ILE CD1 C 12.518 0.000 1 601 63 62 ILE N N 119.363 1.111 1 602 64 63 PHE H H 8.694 0.032 1 603 64 63 PHE HA H 3.933 0.000 1 604 64 63 PHE HB2 H 2.944 0.000 1 605 64 63 PHE HD1 H 7.127 0.000 1 606 64 63 PHE HD2 H 7.127 0.000 1 607 64 63 PHE HE1 H 7.476 0.000 1 608 64 63 PHE HE2 H 7.476 0.000 1 609 64 63 PHE C C 178.38 0.000 1 610 64 63 PHE CA C 61.762 0.000 1 611 64 63 PHE CB C 39.296 0.000 1 612 64 63 PHE CD1 C 131.56 0.000 1 613 64 63 PHE CD2 C 131.56 0.000 1 614 64 63 PHE CE1 C 132.569 0.000 1 615 64 63 PHE CE2 C 132.569 0.000 1 616 64 63 PHE N N 121.334 0.550 1 617 65 64 ASP H H 9.54 0.020 1 618 65 64 ASP HA H 4.117 0.000 1 619 65 64 ASP HB2 H 2.413 0.000 2 620 65 64 ASP HB3 H 2.681 0.000 2 621 65 64 ASP C C 178.58 0.000 1 622 65 64 ASP CA C 57.264 0.000 1 623 65 64 ASP CB C 39.893 0.000 1 624 65 64 ASP N N 122.429 0.716 1 625 66 65 ARG H H 7.331 0.029 1 626 66 65 ARG HA H 3.902 0.000 1 627 66 65 ARG HB2 H 1.166 0.000 2 628 66 65 ARG HB3 H 1.273 0.000 2 629 66 65 ARG HG2 H 0.799 0.000 2 630 66 65 ARG HG3 H 0.892 0.000 2 631 66 65 ARG HD2 H 2.814 0.000 1 632 66 65 ARG C C 177.696 0.023 1 633 66 65 ARG CA C 57.819 0.000 1 634 66 65 ARG CB C 31.313 0.000 1 635 66 65 ARG CG C 26.939 0.000 1 636 66 65 ARG CD C 43.482 0.000 1 637 66 65 ARG N N 116.634 0.559 1 638 67 66 TYR H H 8.589 0.017 1 639 67 66 TYR HA H 4.743 0.000 1 640 67 66 TYR HB2 H 3.321 0.000 2 641 67 66 TYR HB3 H 3.194 0.000 2 642 67 66 TYR HD1 H 7.163 0.000 1 643 67 66 TYR HD2 H 7.163 0.000 1 644 67 66 TYR HE1 H 6.727 0.000 1 645 67 66 TYR HE2 H 6.727 0.000 1 646 67 66 TYR C C 176.887 0.000 1 647 67 66 TYR CA C 57.526 0.000 1 648 67 66 TYR CB C 41.544 0.000 1 649 67 66 TYR CD1 C 133.416 0.000 1 650 67 66 TYR CD2 C 133.416 0.000 1 651 67 66 TYR CE1 C 117.842 0.000 1 652 67 66 TYR CE2 C 117.842 0.000 1 653 67 66 TYR N N 115.557 0.673 1 654 68 67 GLY H H 7.797 0.000 1 655 68 67 GLY HA2 H 4.045 0.000 1 656 68 67 GLY C C 173.611 0.000 1 657 68 67 GLY CA C 44.902 0.000 1 658 68 67 GLY N N 108.581 0.000 1 659 69 68 GLU H H 9.203 0.027 1 660 69 68 GLU HA H 4.023 0.000 1 661 69 68 GLU HB2 H 2.173 0.003 1 662 69 68 GLU HG2 H 2.346 0.000 2 663 69 68 GLU HG3 H 2.46 0.000 2 664 69 68 GLU C C 178.7 0.000 1 665 69 68 GLU CA C 60.054 0.000 1 666 69 68 GLU CB C 30.038 0.000 1 667 69 68 GLU CG C 35.587 0.000 1 668 69 68 GLU N N 122.22 0.609 1 669 70 69 GLU H H 9.215 0.016 1 670 70 69 GLU HA H 3.99 0.000 1 671 70 69 GLU HB2 H 2.105 0.108 2 672 70 69 GLU HB3 H 1.918 0.000 2 673 70 69 GLU HG2 H 2.214 0.000 2 674 70 69 GLU HG3 H 2.339 0.100 2 675 70 69 GLU C C 179.294 0.000 1 676 70 69 GLU CA C 59.438 0.000 1 677 70 69 GLU CB C 29.289 0.000 1 678 70 69 GLU CG C 36.134 0.000 1 679 70 69 GLU N N 117.365 0.709 1 680 71 70 GLY H H 7.426 0.000 1 681 71 70 GLY HA2 H 3.455 0.000 1 682 71 70 GLY CA C 46.481 0.000 1 683 71 70 GLY N N 105.806 1.053 1 684 72 71 LEU H H 7.718 0.020 1 685 72 71 LEU HA H 4.212 0.000 1 686 72 71 LEU HB2 H 2.011 0.000 2 687 72 71 LEU HB3 H 1.757 0.000 2 688 72 71 LEU HG H 1.641 0.015 1 689 72 71 LEU HD1 H 0.88 0.000 2 690 72 71 LEU HD2 H 0.925 0.000 2 691 72 71 LEU C C 177.57 0.000 1 692 72 71 LEU CA C 59.237 0.000 1 693 72 71 LEU CB C 43.366 0.000 1 694 72 71 LEU CG C 26.978 0.000 1 695 72 71 LEU CD1 C 26.459 0.000 2 696 72 71 LEU CD2 C 25.243 0.000 2 697 72 71 LEU N N 121.353 0.597 1 698 73 72 LYS H H 7.955 0.016 1 699 73 72 LYS HA H 4.537 0.000 1 700 73 72 LYS HB2 H 2.244 0.000 1 701 73 72 LYS HG2 H 1.63 0.000 2 702 73 72 LYS HG3 H 1.797 0.000 2 703 73 72 LYS HD2 H 1.982 0.000 1 704 73 72 LYS HE2 H 2.857 0.000 1 705 73 72 LYS C C 177.638 0.000 1 706 73 72 LYS CA C 57.031 0.000 1 707 73 72 LYS CB C 33.427 0.000 1 708 73 72 LYS CG C 26.55 0.000 1 709 73 72 LYS CD C 29.606 0.000 1 710 73 72 LYS CE C 42.56 0.000 1 711 73 72 LYS N N 115.263 0.726 1 712 74 73 GLY H H 7.782 0.017 1 713 74 73 GLY HA2 H 3.95 0.000 1 714 74 73 GLY C C 174.068 0.000 1 715 74 73 GLY CA C 45.718 0.000 1 716 74 73 GLY N N 108.668 0.592 1 717 75 74 SER H H 8.226 0.020 1 718 75 74 SER HA H 4.422 0.000 1 719 75 74 SER HB2 H 3.727 0.000 1 720 75 74 SER C C 174.628 0.000 1 721 75 74 SER CA C 58.084 0.000 1 722 75 74 SER CB C 64.177 0.000 1 723 75 74 SER N N 114.846 0.497 1 724 76 75 GLY H H 8.194 0.000 1 725 76 75 GLY C C 171.998 0.000 1 726 76 75 GLY CA C 44.622 0.000 1 727 76 75 GLY N N 110.518 0.000 1 728 78 77 SER H H 8.496 0.000 1 729 78 77 SER HA H 3.872 0.000 1 730 78 77 SER CA C 58.21 0.000 1 731 78 77 SER CB C 64.022 0.000 1 732 78 77 SER N N 119.57 0.140 1 733 79 78 GLY CA C 44.744 0.000 1 734 81 80 SER CA C 58.711 0.000 1 735 81 80 SER CB C 63.947 0.000 1 736 82 81 GLY C C 174.735 0.000 1 737 82 81 GLY CA C 45.325 0.000 1 738 83 82 GLY CA C 45.928 0.000 1 739 84 83 GLY C C 173.584 0.000 1 740 84 83 GLY CA C 45.102 0.000 1 741 85 84 ALA HB H 1.291 0.000 1 742 85 84 ALA C C 176.548 0.000 1 743 85 84 ALA CA C 52.159 0.000 1 744 85 84 ALA CB C 19.185 0.126 1 745 86 85 ASN H H 7.96 0.017 1 746 86 85 ASN C C 176.36 0.000 1 747 86 85 ASN CA C 54.935 0.000 1 748 86 85 ASN CB C 40.999 0.000 1 749 86 85 ASN N N 123.557 0.408 1 750 87 86 GLY H H 8.214 0.014 1 751 87 86 GLY HA2 H 4.695 0.000 1 752 87 86 GLY C C 174.669 0.000 1 753 87 86 GLY CA C 45.533 0.000 1 754 87 86 GLY N N 114.339 0.528 1 755 88 87 THR HG2 H 1.072 0.000 1 756 88 87 THR CA C 60.275 0.000 1 757 88 87 THR CB C 70.063 0.000 1 758 88 87 THR CG2 C 21.344 0.000 1 759 89 88 SER H H 7.961 0.016 1 760 89 88 SER C C 173.806 0.000 1 761 89 88 SER CA C 58.219 0.000 1 762 89 88 SER CB C 64.805 0.000 1 763 89 88 SER N N 123.581 0.415 1 764 90 89 PHE H H 8.216 0.027 1 765 90 89 PHE HA H 4.47 0.000 1 766 90 89 PHE HB2 H 2.936 0.000 2 767 90 89 PHE HB3 H 3.062 0.000 2 768 90 89 PHE HD1 H 7.189 0.000 1 769 90 89 PHE HD2 H 7.189 0.000 1 770 90 89 PHE HE1 H 7.16 0.000 1 771 90 89 PHE HE2 H 7.16 0.000 1 772 90 89 PHE C C 174.854 0.000 1 773 90 89 PHE CA C 58.219 0.000 1 774 90 89 PHE CB C 39.877 0.250 1 775 90 89 PHE CD1 C 132.075 0.000 1 776 90 89 PHE CD2 C 132.075 0.000 1 777 90 89 PHE CE1 C 129.346 0.000 1 778 90 89 PHE CE2 C 129.346 0.000 1 779 90 89 PHE N N 123.01 0.703 1 780 91 90 SER H H 8.016 0.028 1 781 91 90 SER HA H 4.226 0.000 1 782 91 90 SER HB2 H 3.58 0.000 2 783 91 90 SER HB3 H 3.717 0.093 2 784 91 90 SER C C 173.456 0.000 1 785 91 90 SER CA C 57.69 0.000 1 786 91 90 SER CB C 63.65 0.079 1 787 91 90 SER N N 117.069 0.683 1 788 92 91 TYR H H 8.312 0.022 1 789 92 91 TYR HA H 4.426 0.000 1 790 92 91 TYR HB2 H 2.948 0.000 2 791 92 91 TYR HB3 H 2.523 0.000 2 792 92 91 TYR HD1 H 6.816 0.000 1 793 92 91 TYR HD2 H 6.816 0.000 1 794 92 91 TYR HE1 H 6.566 0.000 1 795 92 91 TYR HE2 H 6.566 0.000 1 796 92 91 TYR C C 174.802 0.000 1 797 92 91 TYR CA C 59.057 0.074 1 798 92 91 TYR CB C 40.408 0.007 1 799 92 91 TYR CD1 C 132.458 0.000 1 800 92 91 TYR CD2 C 132.458 0.000 1 801 92 91 TYR CE1 C 118.103 0.000 1 802 92 91 TYR CE2 C 118.103 0.000 1 803 92 91 TYR N N 124.255 0.643 1 804 93 92 THR H H 7.222 0.017 1 805 93 92 THR HA H 3.747 0.090 1 806 93 92 THR HB H 3.597 0.088 1 807 93 92 THR HG2 H 0.876 0.095 1 808 93 92 THR C C 171.624 0.000 1 809 93 92 THR CA C 61.14 0.000 1 810 93 92 THR CB C 71.234 0.129 1 811 93 92 THR CG2 C 20.986 0.013 1 812 93 92 THR N N 122.123 0.549 1 813 94 93 PHE H H 8.448 0.018 1 814 94 93 PHE HD1 H 7.308 0.000 1 815 94 93 PHE HD2 H 7.308 0.000 1 816 94 93 PHE HE1 H 6.998 0.000 1 817 94 93 PHE HE2 H 6.998 0.000 1 818 94 93 PHE C C 175.185 0.000 1 819 94 93 PHE CA C 57.644 0.000 1 820 94 93 PHE CB C 38.452 0.000 1 821 94 93 PHE CD1 C 133.224 0.000 1 822 94 93 PHE CD2 C 133.224 0.000 1 823 94 93 PHE CE1 C 132.141 0.000 1 824 94 93 PHE CE2 C 132.141 0.000 1 825 94 93 PHE N N 125.544 0.575 1 826 95 94 HIS HD1 H 6.964 0.000 1 827 95 94 HIS CD2 C 120.276 0.000 1 828 95 94 HIS CE1 C 137.651 0.000 1 829 96 95 GLY H H 7.921 0.025 1 830 96 95 GLY HA2 H 3.802 0.000 1 831 96 95 GLY C C 174.489 0.000 1 832 96 95 GLY CA C 45.991 0.000 1 833 96 95 GLY N N 110.145 1.303 1 834 98 97 PRO C C 179.107 0.000 1 835 98 97 PRO CA C 64.917 0.000 1 836 98 97 PRO CB C 33.102 0.000 1 837 99 98 HIS H H 8.296 0.033 1 838 99 98 HIS HA H 4.35 0.000 1 839 99 98 HIS HB2 H 3.146 0.000 2 840 99 98 HIS HB3 H 3.302 0.000 2 841 99 98 HIS HD1 H 7.05 0.000 1 842 99 98 HIS C C 175.809 0.000 1 843 99 98 HIS CA C 61.124 0.000 1 844 99 98 HIS CB C 30.185 0.000 1 845 99 98 HIS CD2 C 118.524 0.000 1 846 99 98 HIS CE1 C 138.842 0.000 1 847 99 98 HIS N N 119.43 0.621 1 848 100 99 ALA H H 7.824 0.016 1 849 100 99 ALA HA H 4.259 0.000 1 850 100 99 ALA HB H 1.502 0.000 1 851 100 99 ALA C C 180.845 0.000 1 852 100 99 ALA CA C 55.209 0.171 1 853 100 99 ALA CB C 18.092 0.000 1 854 100 99 ALA N N 127.117 1.126 1 855 101 100 MET H H 8.377 0.025 1 856 101 100 MET HA H 3.976 0.000 1 857 101 100 MET HB2 H 2.349 0.000 1 858 101 100 MET HG2 H 2.62 0.000 1 859 101 100 MET HE H 1.935 0.000 1 860 101 100 MET C C 177.602 0.000 1 861 101 100 MET CA C 59.39 0.031 1 862 101 100 MET CB C 33.837 0.016 1 863 101 100 MET CG C 31.51 0.000 1 864 101 100 MET CE C 15.585 0.000 1 865 101 100 MET N N 118.502 0.593 1 866 102 101 PHE H H 7.644 0.027 1 867 102 101 PHE HA H 4.391 0.000 1 868 102 101 PHE HB2 H 3.382 0.000 2 869 102 101 PHE HB3 H 3.481 0.000 2 870 102 101 PHE HD1 H 7.233 0.000 1 871 102 101 PHE HD2 H 7.233 0.000 1 872 102 101 PHE HE1 H 6.871 0.000 1 873 102 101 PHE HE2 H 6.871 0.000 1 874 102 101 PHE C C 177.194 0.000 1 875 102 101 PHE CA C 61.775 0.000 1 876 102 101 PHE CB C 39.696 0.000 1 877 102 101 PHE CD1 C 132.122 0.000 1 878 102 101 PHE CD2 C 132.122 0.000 1 879 102 101 PHE CE1 C 131.406 0.000 1 880 102 101 PHE CE2 C 131.406 0.000 1 881 102 101 PHE N N 119.93 0.500 1 882 103 102 ALA H H 7.83 0.026 1 883 103 102 ALA HA H 4.242 0.110 1 884 103 102 ALA HB H 1.635 0.088 1 885 103 102 ALA C C 180.733 0.077 1 886 103 102 ALA CA C 54.907 0.000 1 887 103 102 ALA CB C 18.065 0.009 1 888 103 102 ALA N N 121.035 1.072 1 889 104 103 GLU H H 8.034 0.018 1 890 104 103 GLU HA H 3.898 0.000 1 891 104 103 GLU HB2 H 1.98 0.000 2 892 104 103 GLU HB3 H 2.126 0.000 2 893 104 103 GLU HG2 H 2.304 0.000 2 894 104 103 GLU HG3 H 2.186 0.000 2 895 104 103 GLU C C 178.487 0.000 1 896 104 103 GLU CA C 59.059 0.000 1 897 104 103 GLU CB C 29.357 0.000 1 898 104 103 GLU CG C 35.852 0.000 1 899 104 103 GLU N N 120.144 0.000 1 900 105 104 PHE H H 8.026 0.028 1 901 105 104 PHE HA H 4.094 0.000 1 902 105 104 PHE HB2 H 2.601 0.000 2 903 105 104 PHE HB3 H 2.708 0.000 2 904 105 104 PHE HD1 H 6.727 0.000 1 905 105 104 PHE HD2 H 6.727 0.000 1 906 105 104 PHE HE1 H 6.961 0.000 1 907 105 104 PHE HE2 H 6.961 0.000 1 908 105 104 PHE C C 177.523 0.000 1 909 105 104 PHE CA C 60.621 0.000 1 910 105 104 PHE CB C 39.448 0.000 1 911 105 104 PHE CD1 C 132.015 0.000 1 912 105 104 PHE CD2 C 132.015 0.000 1 913 105 104 PHE CE1 C 130.674 0.000 1 914 105 104 PHE CE2 C 130.674 0.000 1 915 105 104 PHE N N 118.751 0.618 1 916 106 105 PHE H H 8.296 0.016 1 917 106 105 PHE HA H 4.539 0.000 1 918 106 105 PHE HB2 H 2.244 0.000 2 919 106 105 PHE HB3 H 2.848 0.000 2 920 106 105 PHE HD1 H 6.844 0.000 1 921 106 105 PHE HD2 H 6.844 0.000 1 922 106 105 PHE HE1 H 6.844 0.000 1 923 106 105 PHE HE2 H 6.844 0.000 1 924 106 105 PHE C C 176.785 0.000 1 925 106 105 PHE CA C 58.898 0.000 1 926 106 105 PHE CB C 39.316 0.000 1 927 106 105 PHE CD1 C 131.975 0.000 1 928 106 105 PHE CD2 C 131.975 0.000 1 929 106 105 PHE CE1 C 131.027 0.000 1 930 106 105 PHE CE2 C 131.027 0.000 1 931 106 105 PHE N N 116.715 0.597 1 932 107 106 GLY H H 7.786 0.027 1 933 107 106 GLY HA2 H 3.946 0.000 1 934 107 106 GLY C C 174.571 0.000 1 935 107 106 GLY CA C 45.949 0.000 1 936 107 106 GLY N N 109.159 0.811 1 937 108 107 GLY H H 8.042 0.015 1 938 108 107 GLY HA2 H 4.713 0.000 1 939 108 107 GLY C C 174.014 0.000 1 940 108 107 GLY CA C 45.551 0.057 1 941 108 107 GLY N N 108.469 0.665 1 942 109 108 ARG H H 8.107 0.021 1 943 109 108 ARG HA H 4.279 0.000 1 944 109 108 ARG HB2 H 1.781 0.000 1 945 109 108 ARG HG2 H 1.617 0.000 2 946 109 108 ARG HG3 H 1.504 0.000 2 947 109 108 ARG HD2 H 3.058 0.000 1 948 109 108 ARG C C 175.247 0.000 1 949 109 108 ARG CA C 55.798 0.000 1 950 109 108 ARG CB C 30.599 0.000 1 951 109 108 ARG CG C 27.038 0.000 1 952 109 108 ARG CD C 43.494 0.000 1 953 109 108 ARG N N 120.501 0.467 1 954 110 109 ASN H H 7.968 0.024 1 955 110 109 ASN C C 179.382 0.000 1 956 110 109 ASN CA C 55.097 0.000 1 957 110 109 ASN CB C 40.409 0.000 1 958 110 109 ASN N N 125.116 0.504 1 stop_ save_