data_25914 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of RNF126 N-terminal zinc finger domain in complex with BAG6 Ubiquitin-like domain ; _BMRB_accession_number 25914 _BMRB_flat_file_name bmr25914.str _Entry_type original _Submission_date 2015-12-01 _Accession_date 2015-12-01 _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 Martinez-Lumbreras Santiago . . 2 Krysztofinska Ewelina M. . 3 Thapaliya Arjun . . 4 Isaacson Rivka L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 718 "13C chemical shifts" 548 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25913 'RNF126 N-terminal zinc finger domain' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional insights into the E3 ligase, RNF126 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27193484 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krysztofinska Ewelina M. . 2 Martinez-Lumbreras Santiago . . 3 Thapaliya Arjun . . 4 Evans Nicola J. . 5 High Stephen . . 6 Isaacson Rivka L. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26433 _Page_last 26433 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNF126 N-terminal zinc finger domain in complex with BAG6 Ubiquitin-like domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4705.417 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GSMAEASPHPGRYFCHCCSV EIVPRLPDYICPRCESGFIE EL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 ALA 5 3 GLU 6 4 ALA 7 5 SER 8 6 PRO 9 7 HIS 10 8 PRO 11 9 GLY 12 10 ARG 13 11 TYR 14 12 PHE 15 13 CYS 16 14 HIS 17 15 CYS 18 16 CYS 19 17 SER 20 18 VAL 21 19 GLU 22 20 ILE 23 21 VAL 24 22 PRO 25 23 ARG 26 24 LEU 27 25 PRO 28 26 ASP 29 27 TYR 30 28 ILE 31 29 CYS 32 30 PRO 33 31 ARG 34 32 CYS 35 33 GLU 36 34 SER 37 35 GLY 38 36 PHE 39 37 ILE 40 38 GLU 41 39 GLU 42 40 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11276.897 _Mol_thiol_state 'not present' _Details . _Residue_count 100 _Mol_residue_sequence ; MAHHHHHHVDDDDKMLEVLV KTLDSQTRTFIVGAQMNVKE FKEHIAASVSIPSEKQRLIY QGRVLQDDKKLQEYNVGGKV IHLVERAPPQTHLPSGASSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 ALA 3 4 HIS 4 5 HIS 5 6 HIS 6 7 HIS 7 8 HIS 8 9 HIS 9 10 VAL 10 11 ASP 11 12 ASP 12 13 ASP 13 14 ASP 14 15 LYS 15 16 MET 16 17 LEU 17 18 GLU 18 19 VAL 19 20 LEU 20 21 VAL 21 22 LYS 22 23 THR 23 24 LEU 24 25 ASP 25 26 SER 26 27 GLN 27 28 THR 28 29 ARG 29 30 THR 30 31 PHE 31 32 ILE 32 33 VAL 33 34 GLY 34 35 ALA 35 36 GLN 36 37 MET 37 38 ASN 38 39 VAL 39 40 LYS 40 41 GLU 41 42 PHE 42 43 LYS 43 44 GLU 44 45 HIS 45 46 ILE 46 47 ALA 47 48 ALA 48 49 SER 49 50 VAL 50 51 SER 51 52 ILE 52 53 PRO 53 54 SER 54 55 GLU 55 56 LYS 56 57 GLN 57 58 ARG 58 59 LEU 59 60 ILE 60 61 TYR 61 62 GLN 62 63 GLY 63 64 ARG 64 65 VAL 65 66 LEU 66 67 GLN 67 68 ASP 68 69 ASP 69 70 LYS 70 71 LYS 71 72 LEU 72 73 GLN 73 74 GLU 74 75 TYR 75 76 ASN 76 77 VAL 77 78 GLY 78 79 GLY 79 80 LYS 80 81 VAL 81 82 ILE 82 83 HIS 83 84 LEU 84 85 VAL 85 86 GLU 86 87 ARG 87 88 ALA 88 89 PRO 89 90 PRO 90 91 GLN 91 92 THR 92 93 HIS 93 94 LEU 94 95 PRO 95 96 SER 96 97 GLY 97 98 ALA 98 99 SER 99 100 SER 100 101 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 human 9606 Eukaryota Metazoa Homo sapiens RNF126 $entity_2 human 9606 Eukaryota Metazoa Homo sapiens BAG6 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' PET28 $entity_2 'recombinant technology' . Escherichia coli 'BL21 (DE3)' PET46 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_1 600 uM '[U-99% 13C; U-99% 15N]' $entity_2 800 uM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM 'natural abundance' DSS 10 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_1 600 uM '[U-99% 13C; U-99% 15N]' $entity_2 800 uM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM 'natural abundance' DSS 10 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 600 uM 'natural abundance' $entity_2 400 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM 'natural abundance' DSS 10 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 600 uM 'natural abundance' $entity_2 400 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM 'natural abundance' DSS 10 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 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_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_12C14N_filtered_13C_edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 12C14N filtered 13C edited NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_12C14N_filtered_13C_edited_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 12C14N filtered 13C edited NOESY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 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' 0.12 . 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 'DSS as internal reference' 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 1 GLY HA3 H 4.012 0.000 2 2 -1 1 GLY CA C 43.501 0.000 1 3 0 2 SER HA H 4.634 0.000 1 4 0 2 SER HB2 H 4.012 0.000 2 5 0 2 SER HB3 H 3.979 0.000 2 6 0 2 SER C C 174.736 0.007 1 7 0 2 SER CA C 58.487 0.062 1 8 0 2 SER CB C 64.077 0.062 1 9 1 3 MET H H 8.610 0.045 1 10 1 3 MET HA H 4.615 0.000 1 11 1 3 MET HB2 H 2.226 0.000 2 12 1 3 MET HB3 H 2.136 0.000 2 13 1 3 MET HG2 H 2.740 0.000 2 14 1 3 MET HG3 H 2.678 0.000 2 15 1 3 MET HE H 2.209 0.000 1 16 1 3 MET C C 176.160 0.006 1 17 1 3 MET CA C 55.819 0.044 1 18 1 3 MET CB C 32.881 0.056 1 19 1 3 MET CG C 32.329 0.027 1 20 1 3 MET CE C 17.176 0.000 1 21 1 3 MET N N 123.111 0.018 1 22 2 4 ALA H H 8.361 0.045 1 23 2 4 ALA HA H 4.415 0.005 1 24 2 4 ALA HB H 1.514 0.015 1 25 2 4 ALA C C 177.793 0.014 1 26 2 4 ALA CA C 52.835 0.047 1 27 2 4 ALA CB C 19.350 0.059 1 28 2 4 ALA N N 125.727 0.036 1 29 3 5 GLU H H 8.301 0.036 1 30 3 5 GLU HA H 4.368 0.001 1 31 3 5 GLU HB2 H 2.185 0.000 2 32 3 5 GLU HB3 H 2.041 0.000 2 33 3 5 GLU HG2 H 2.391 0.003 2 34 3 5 GLU C C 176.197 0.019 1 35 3 5 GLU CA C 56.407 0.134 1 36 3 5 GLU CB C 30.586 0.039 1 37 3 5 GLU CG C 36.573 0.000 1 38 3 5 GLU N N 120.728 0.019 1 39 4 6 ALA H H 8.311 0.045 1 40 4 6 ALA HA H 4.461 0.000 1 41 4 6 ALA HB H 1.504 0.000 1 42 4 6 ALA C C 177.520 0.006 1 43 4 6 ALA CA C 52.439 0.111 1 44 4 6 ALA CB C 19.551 0.076 1 45 4 6 ALA N N 125.711 0.021 1 46 5 7 SER H H 8.285 0.044 1 47 5 7 SER HA H 4.848 0.007 1 48 5 7 SER HB2 H 3.956 0.003 2 49 5 7 SER HB3 H 3.923 0.001 2 50 5 7 SER C C 172.647 0.000 1 51 5 7 SER CA C 56.392 0.085 1 52 5 7 SER CB C 63.475 0.082 1 53 5 7 SER N N 117.113 0.030 1 54 6 8 PRO HA H 4.534 0.011 1 55 6 8 PRO HB2 H 2.368 0.011 2 56 6 8 PRO HB3 H 1.894 0.022 2 57 6 8 PRO HG2 H 2.092 0.003 2 58 6 8 PRO HD2 H 3.906 0.014 2 59 6 8 PRO HD3 H 3.809 0.011 2 60 6 8 PRO C C 176.521 0.000 1 61 6 8 PRO CA C 63.367 0.110 1 62 6 8 PRO CB C 32.279 0.085 1 63 6 8 PRO CG C 27.625 0.002 1 64 6 8 PRO CD C 50.846 0.119 1 65 7 9 HIS H H 8.523 0.037 1 66 7 9 HIS HA H 5.088 0.004 1 67 7 9 HIS HB2 H 3.303 0.026 2 68 7 9 HIS HB3 H 3.250 0.007 2 69 7 9 HIS HD2 H 7.389 0.000 1 70 7 9 HIS C C 172.565 0.000 1 71 7 9 HIS CA C 53.536 0.073 1 72 7 9 HIS CB C 29.265 0.157 1 73 7 9 HIS N N 120.118 0.047 1 74 8 10 PRO HA H 4.627 0.008 1 75 8 10 PRO HB2 H 2.431 0.002 2 76 8 10 PRO HB3 H 2.135 0.006 2 77 8 10 PRO HG2 H 2.132 0.005 2 78 8 10 PRO HD2 H 3.813 0.009 2 79 8 10 PRO HD3 H 3.699 0.010 2 80 8 10 PRO C C 177.434 0.028 1 81 8 10 PRO CA C 63.535 0.097 1 82 8 10 PRO CB C 32.395 0.071 1 83 8 10 PRO CG C 27.436 0.136 1 84 8 10 PRO CD C 50.744 0.165 1 85 9 11 GLY H H 8.652 0.046 1 86 9 11 GLY HA2 H 4.156 0.007 2 87 9 11 GLY HA3 H 4.072 0.020 2 88 9 11 GLY C C 172.999 0.002 1 89 9 11 GLY CA C 45.270 0.053 1 90 9 11 GLY N N 110.202 0.046 1 91 10 12 ARG H H 8.320 0.040 1 92 10 12 ARG HA H 4.951 0.007 1 93 10 12 ARG HB2 H 1.960 0.005 2 94 10 12 ARG HB3 H 1.803 0.006 2 95 10 12 ARG HG2 H 1.803 0.005 2 96 10 12 ARG HG3 H 1.742 0.003 2 97 10 12 ARG HD2 H 3.334 0.009 2 98 10 12 ARG HD3 H 3.248 0.010 2 99 10 12 ARG HE H 7.600 0.000 1 100 10 12 ARG C C 175.187 0.046 1 101 10 12 ARG CA C 55.524 0.116 1 102 10 12 ARG CB C 33.121 0.123 1 103 10 12 ARG CG C 27.333 0.127 1 104 10 12 ARG CD C 43.768 0.007 1 105 10 12 ARG N N 120.708 0.103 1 106 10 12 ARG NE N 85.305 0.000 1 107 11 13 TYR H H 8.662 0.002 1 108 11 13 TYR HA H 5.420 0.013 1 109 11 13 TYR HB2 H 3.099 0.018 2 110 11 13 TYR HB3 H 2.610 0.014 2 111 11 13 TYR HD1 H 7.019 0.010 3 112 11 13 TYR HD2 H 7.019 0.010 3 113 11 13 TYR HE1 H 6.936 0.013 3 114 11 13 TYR HE2 H 6.936 0.013 3 115 11 13 TYR C C 173.769 0.000 1 116 11 13 TYR CA C 56.744 0.122 1 117 11 13 TYR CB C 43.133 0.080 1 118 11 13 TYR CD1 C 132.724 0.079 3 119 11 13 TYR CD2 C 132.724 0.079 3 120 11 13 TYR CE1 C 118.202 0.142 3 121 11 13 TYR CE2 C 118.202 0.142 3 122 11 13 TYR N N 120.662 0.053 1 123 12 14 PHE H H 9.458 0.005 1 124 12 14 PHE HA H 4.932 0.022 1 125 12 14 PHE HB2 H 2.969 0.009 2 126 12 14 PHE HB3 H 2.684 0.008 2 127 12 14 PHE HD1 H 6.459 0.010 3 128 12 14 PHE HD2 H 6.459 0.010 3 129 12 14 PHE HE1 H 7.031 0.012 3 130 12 14 PHE HE2 H 7.031 0.012 3 131 12 14 PHE HZ H 7.184 0.014 1 132 12 14 PHE C C 173.732 0.000 1 133 12 14 PHE CA C 56.909 0.082 1 134 12 14 PHE CB C 44.139 0.099 1 135 12 14 PHE CD1 C 131.185 0.042 3 136 12 14 PHE CD2 C 131.185 0.042 3 137 12 14 PHE CE1 C 131.280 0.026 3 138 12 14 PHE CE2 C 131.280 0.026 3 139 12 14 PHE CZ C 130.040 0.038 1 140 12 14 PHE N N 121.892 0.104 1 141 13 15 CYS H H 7.847 0.008 1 142 13 15 CYS HA H 4.932 0.019 1 143 13 15 CYS HB2 H 2.860 0.009 2 144 13 15 CYS HB3 H 2.765 0.014 2 145 13 15 CYS C C 176.293 0.000 1 146 13 15 CYS CA C 57.571 0.091 1 147 13 15 CYS CB C 31.319 0.138 1 148 13 15 CYS N N 127.548 0.073 1 149 14 16 HIS H H 9.230 0.027 1 150 14 16 HIS HA H 4.370 0.008 1 151 14 16 HIS HB2 H 3.407 0.016 2 152 14 16 HIS HB3 H 3.300 0.008 2 153 14 16 HIS HD2 H 7.053 0.022 1 154 14 16 HIS C C 176.544 0.007 1 155 14 16 HIS CA C 59.643 0.101 1 156 14 16 HIS CB C 33.200 0.052 1 157 14 16 HIS CD2 C 116.631 0.033 1 158 14 16 HIS N N 126.180 0.074 1 159 15 17 CYS H H 8.998 0.007 1 160 15 17 CYS HA H 4.338 0.021 1 161 15 17 CYS HB2 H 3.444 0.007 2 162 15 17 CYS HB3 H 3.075 0.017 2 163 15 17 CYS C C 176.772 0.000 1 164 15 17 CYS CA C 61.739 0.030 1 165 15 17 CYS CB C 28.384 0.083 1 166 15 17 CYS N N 123.256 0.109 1 167 16 18 CYS H H 9.696 0.002 1 168 16 18 CYS HA H 4.028 0.025 1 169 16 18 CYS HB2 H 3.013 0.017 2 170 16 18 CYS HB3 H 2.695 0.009 2 171 16 18 CYS C C 175.419 0.000 1 172 16 18 CYS CA C 62.136 0.089 1 173 16 18 CYS CB C 31.117 0.100 1 174 16 18 CYS N N 124.783 0.064 1 175 17 19 SER H H 8.038 0.007 1 176 17 19 SER HA H 3.846 0.011 1 177 17 19 SER HB2 H 4.340 0.003 2 178 17 19 SER HB3 H 3.991 0.012 2 179 17 19 SER C C 173.950 0.000 1 180 17 19 SER CA C 58.872 0.160 1 181 17 19 SER CB C 61.833 0.129 1 182 17 19 SER N N 114.378 0.154 1 183 18 20 VAL H H 6.545 0.035 1 184 18 20 VAL HA H 4.695 0.014 1 185 18 20 VAL HB H 2.223 0.004 1 186 18 20 VAL HG1 H 0.911 0.008 2 187 18 20 VAL HG2 H 0.774 0.026 2 188 18 20 VAL C C 173.907 0.033 1 189 18 20 VAL CA C 58.941 0.099 1 190 18 20 VAL CB C 36.829 0.068 1 191 18 20 VAL CG1 C 21.749 0.118 2 192 18 20 VAL CG2 C 19.044 0.101 2 193 18 20 VAL N N 111.467 0.163 1 194 19 21 GLU H H 8.336 0.036 1 195 19 21 GLU HA H 5.301 0.018 1 196 19 21 GLU HB2 H 2.178 0.009 2 197 19 21 GLU HB3 H 2.126 0.004 2 198 19 21 GLU HG2 H 2.740 0.009 2 199 19 21 GLU HG3 H 2.402 0.012 2 200 19 21 GLU C C 176.576 0.070 1 201 19 21 GLU CA C 56.506 0.082 1 202 19 21 GLU CB C 30.540 0.146 1 203 19 21 GLU CG C 36.960 0.118 1 204 19 21 GLU N N 122.406 0.202 1 205 20 22 ILE H H 8.611 0.018 1 206 20 22 ILE HA H 4.852 0.019 1 207 20 22 ILE HB H 1.873 0.015 1 208 20 22 ILE HG12 H 1.528 0.011 2 209 20 22 ILE HG13 H 1.369 0.015 2 210 20 22 ILE HG2 H 1.150 0.013 1 211 20 22 ILE HD1 H 0.865 0.019 1 212 20 22 ILE C C 175.365 0.000 1 213 20 22 ILE CA C 58.848 0.143 1 214 20 22 ILE CB C 44.635 0.086 1 215 20 22 ILE CG1 C 26.934 0.095 1 216 20 22 ILE CG2 C 21.163 0.063 1 217 20 22 ILE CD1 C 15.371 0.092 1 218 20 22 ILE N N 117.814 0.180 1 219 21 23 VAL H H 8.163 0.042 1 220 21 23 VAL HA H 4.720 0.017 1 221 21 23 VAL HB H 2.113 0.016 1 222 21 23 VAL HG1 H 1.140 0.006 2 223 21 23 VAL HG2 H 1.087 0.015 2 224 21 23 VAL C C 174.800 0.000 1 225 21 23 VAL CA C 59.430 0.090 1 226 21 23 VAL CB C 32.452 0.002 1 227 21 23 VAL CG1 C 21.072 0.161 2 228 21 23 VAL CG2 C 21.064 0.109 2 229 21 23 VAL N N 124.372 0.034 1 230 22 24 PRO HA H 4.326 0.020 1 231 22 24 PRO HB2 H 1.340 0.023 2 232 22 24 PRO HB3 H 1.193 0.014 2 233 22 24 PRO HG2 H 1.163 0.012 2 234 22 24 PRO HG3 H 0.629 0.022 2 235 22 24 PRO HD2 H 3.692 0.009 2 236 22 24 PRO HD3 H 3.457 0.013 2 237 22 24 PRO C C 175.375 0.000 1 238 22 24 PRO CA C 62.349 0.092 1 239 22 24 PRO CB C 32.405 0.090 1 240 22 24 PRO CG C 25.648 0.080 1 241 22 24 PRO CD C 51.036 0.130 1 242 23 25 ARG H H 8.559 0.026 1 243 23 25 ARG HA H 4.423 0.008 1 244 23 25 ARG HB2 H 1.817 0.019 2 245 23 25 ARG HB3 H 1.644 0.021 2 246 23 25 ARG HG2 H 1.652 0.015 2 247 23 25 ARG HD2 H 3.245 0.016 2 248 23 25 ARG HD3 H 3.157 0.007 2 249 23 25 ARG HE H 7.303 0.000 1 250 23 25 ARG C C 175.517 0.034 1 251 23 25 ARG CA C 55.929 0.044 1 252 23 25 ARG CB C 30.470 0.145 1 253 23 25 ARG CG C 27.312 0.039 1 254 23 25 ARG CD C 44.003 0.154 1 255 23 25 ARG N N 119.474 0.068 1 256 23 25 ARG NE N 84.394 0.000 1 257 24 26 LEU H H 8.417 0.031 1 258 24 26 LEU HA H 4.215 0.021 1 259 24 26 LEU HB2 H 1.539 0.013 2 260 24 26 LEU HB3 H 1.330 0.005 2 261 24 26 LEU HG H 1.210 0.009 1 262 24 26 LEU HD1 H 0.709 0.012 2 263 24 26 LEU HD2 H 0.111 0.012 2 264 24 26 LEU C C 175.538 0.000 1 265 24 26 LEU CA C 52.858 0.097 1 266 24 26 LEU CB C 41.471 0.081 1 267 24 26 LEU CG C 27.245 0.131 1 268 24 26 LEU CD1 C 24.706 0.131 2 269 24 26 LEU CD2 C 22.079 0.096 2 270 24 26 LEU N N 127.793 0.057 1 271 25 27 PRO HA H 4.266 0.006 1 272 25 27 PRO HB2 H 2.463 0.008 2 273 25 27 PRO HB3 H 2.314 0.007 2 274 25 27 PRO HG2 H 2.050 0.005 2 275 25 27 PRO HG3 H 1.764 0.006 2 276 25 27 PRO HD2 H 3.608 0.011 2 277 25 27 PRO HD3 H 3.517 0.009 2 278 25 27 PRO C C 175.656 0.000 1 279 25 27 PRO CA C 63.683 0.096 1 280 25 27 PRO CB C 34.226 0.124 1 281 25 27 PRO CG C 24.458 0.110 1 282 25 27 PRO CD C 50.345 0.089 1 283 26 28 ASP H H 8.620 0.029 1 284 26 28 ASP HA H 4.533 0.010 1 285 26 28 ASP HB2 H 2.698 0.013 2 286 26 28 ASP HB3 H 2.425 0.009 2 287 26 28 ASP C C 176.117 0.008 1 288 26 28 ASP CA C 56.318 0.105 1 289 26 28 ASP CB C 40.804 0.114 1 290 26 28 ASP N N 121.550 0.083 1 291 27 29 TYR H H 8.368 0.024 1 292 27 29 TYR HA H 3.341 0.015 1 293 27 29 TYR HB2 H 3.267 0.005 2 294 27 29 TYR HB3 H 2.736 0.007 2 295 27 29 TYR HD1 H 6.761 0.011 3 296 27 29 TYR HD2 H 6.761 0.011 3 297 27 29 TYR HE1 H 6.802 0.007 3 298 27 29 TYR HE2 H 6.802 0.007 3 299 27 29 TYR C C 173.721 0.013 1 300 27 29 TYR CA C 60.614 0.100 1 301 27 29 TYR CB C 34.602 0.095 1 302 27 29 TYR CD1 C 132.404 0.165 3 303 27 29 TYR CD2 C 132.404 0.165 3 304 27 29 TYR CE1 C 118.677 0.075 3 305 27 29 TYR CE2 C 118.677 0.075 3 306 27 29 TYR N N 114.752 0.069 1 307 28 30 ILE H H 6.980 0.010 1 308 28 30 ILE HA H 4.699 0.013 1 309 28 30 ILE HB H 1.477 0.012 1 310 28 30 ILE HG12 H 1.258 0.015 2 311 28 30 ILE HG13 H 0.999 0.023 2 312 28 30 ILE HG2 H 0.696 0.018 1 313 28 30 ILE HD1 H 0.744 0.013 1 314 28 30 ILE C C 174.763 0.000 1 315 28 30 ILE CA C 57.332 0.161 1 316 28 30 ILE CB C 41.965 0.080 1 317 28 30 ILE CG1 C 26.521 0.126 1 318 28 30 ILE CG2 C 17.284 0.144 1 319 28 30 ILE CD1 C 11.732 0.120 1 320 28 30 ILE N N 114.886 0.137 1 321 29 31 CYS H H 8.652 0.037 1 322 29 31 CYS HA H 4.577 0.010 1 323 29 31 CYS HB2 H 3.562 0.022 2 324 29 31 CYS HB3 H 2.817 0.007 2 325 29 31 CYS C C 175.581 0.000 1 326 29 31 CYS CA C 55.941 0.106 1 327 29 31 CYS CB C 32.907 0.105 1 328 29 31 CYS N N 128.629 0.127 1 329 30 32 PRO HA H 4.491 0.007 1 330 30 32 PRO HB2 H 2.214 0.008 2 331 30 32 PRO HG2 H 2.401 0.014 2 332 30 32 PRO HG3 H 2.129 0.015 2 333 30 32 PRO HD2 H 4.247 0.018 2 334 30 32 PRO HD3 H 4.004 0.018 2 335 30 32 PRO C C 176.593 0.000 1 336 30 32 PRO CA C 64.074 0.112 1 337 30 32 PRO CB C 32.409 0.140 1 338 30 32 PRO CG C 27.116 0.130 1 339 30 32 PRO CD C 51.428 0.058 1 340 31 33 ARG H H 9.638 0.023 1 341 31 33 ARG HA H 4.415 0.005 1 342 31 33 ARG HB2 H 2.264 0.019 2 343 31 33 ARG HB3 H 2.043 0.009 2 344 31 33 ARG HG2 H 1.683 0.016 2 345 31 33 ARG HG3 H 1.450 0.000 2 346 31 33 ARG HD2 H 3.287 0.012 2 347 31 33 ARG HD3 H 3.165 0.006 2 348 31 33 ARG HE H 7.264 0.000 1 349 31 33 ARG C C 177.409 0.031 1 350 31 33 ARG CA C 58.509 0.132 1 351 31 33 ARG CB C 31.642 0.133 1 352 31 33 ARG CG C 27.664 0.031 1 353 31 33 ARG N N 124.318 0.106 1 354 31 33 ARG NE N 85.477 0.000 1 355 32 34 CYS H H 8.313 0.039 1 356 32 34 CYS HA H 4.852 0.019 1 357 32 34 CYS HB2 H 3.372 0.017 2 358 32 34 CYS HB3 H 2.799 0.022 2 359 32 34 CYS C C 176.332 0.040 1 360 32 34 CYS CA C 58.567 0.199 1 361 32 34 CYS CB C 32.641 0.131 1 362 32 34 CYS N N 118.584 0.115 1 363 33 35 GLU H H 8.006 0.008 1 364 33 35 GLU HA H 4.253 0.017 1 365 33 35 GLU HB2 H 2.343 0.025 2 366 33 35 GLU HB3 H 2.297 0.004 2 367 33 35 GLU HG2 H 2.222 0.012 2 368 33 35 GLU HG3 H 2.093 0.005 2 369 33 35 GLU C C 174.816 0.000 1 370 33 35 GLU CA C 57.889 0.223 1 371 33 35 GLU CB C 26.776 0.169 1 372 33 35 GLU CG C 36.884 0.170 1 373 33 35 GLU N N 119.064 0.122 1 374 34 36 SER H H 8.596 0.005 1 375 34 36 SER HA H 5.094 0.018 1 376 34 36 SER HB2 H 4.561 0.009 2 377 34 36 SER HB3 H 4.310 0.007 2 378 34 36 SER C C 174.178 0.000 1 379 34 36 SER CA C 58.007 0.100 1 380 34 36 SER CB C 66.113 0.096 1 381 34 36 SER N N 117.186 0.029 1 382 35 37 GLY H H 8.626 0.041 1 383 35 37 GLY HA2 H 4.815 0.008 2 384 35 37 GLY HA3 H 3.379 0.011 2 385 35 37 GLY C C 176.050 0.000 1 386 35 37 GLY CA C 44.802 0.122 1 387 35 37 GLY N N 107.077 0.093 1 388 36 38 PHE H H 8.276 0.005 1 389 36 38 PHE HA H 4.141 0.014 1 390 36 38 PHE HB2 H 3.432 0.010 2 391 36 38 PHE HB3 H 3.248 0.012 2 392 36 38 PHE HD1 H 7.407 0.017 3 393 36 38 PHE HD2 H 7.407 0.017 3 394 36 38 PHE HE1 H 7.716 0.023 3 395 36 38 PHE HE2 H 7.716 0.023 3 396 36 38 PHE HZ H 7.305 0.015 1 397 36 38 PHE C C 174.679 0.000 1 398 36 38 PHE CA C 57.258 0.055 1 399 36 38 PHE CB C 37.714 0.132 1 400 36 38 PHE CD1 C 133.012 0.039 3 401 36 38 PHE CD2 C 133.012 0.039 3 402 36 38 PHE CE1 C 132.154 0.019 3 403 36 38 PHE CE2 C 132.154 0.019 3 404 36 38 PHE CZ C 130.418 0.000 1 405 36 38 PHE N N 123.617 0.007 1 406 37 39 ILE H H 7.726 0.018 1 407 37 39 ILE HA H 5.912 0.013 1 408 37 39 ILE HB H 1.758 0.013 1 409 37 39 ILE HG12 H 1.440 0.012 2 410 37 39 ILE HG13 H 1.000 0.008 2 411 37 39 ILE HG2 H 0.890 0.010 1 412 37 39 ILE HD1 H 0.545 0.023 1 413 37 39 ILE C C 174.123 0.000 1 414 37 39 ILE CA C 57.928 0.122 1 415 37 39 ILE CB C 41.343 0.137 1 416 37 39 ILE CG1 C 26.169 0.107 1 417 37 39 ILE CG2 C 18.401 0.093 1 418 37 39 ILE CD1 C 15.088 0.088 1 419 37 39 ILE N N 115.140 0.094 1 420 38 40 GLU H H 9.056 0.011 1 421 38 40 GLU HA H 5.002 0.026 1 422 38 40 GLU HB2 H 2.279 0.013 2 423 38 40 GLU HB3 H 2.096 0.029 2 424 38 40 GLU HG2 H 2.411 0.024 2 425 38 40 GLU C C 174.103 0.000 1 426 38 40 GLU CA C 54.517 0.105 1 427 38 40 GLU CB C 35.512 0.164 1 428 38 40 GLU CG C 36.049 0.099 1 429 38 40 GLU N N 121.115 0.147 1 430 39 41 GLU H H 9.279 0.036 1 431 39 41 GLU HA H 3.749 0.022 1 432 39 41 GLU HB2 H 2.031 0.007 2 433 39 41 GLU HB3 H 1.824 0.009 2 434 39 41 GLU HG2 H 2.538 0.028 2 435 39 41 GLU HG3 H 2.022 0.005 2 436 39 41 GLU C C 175.154 0.017 1 437 39 41 GLU CA C 56.707 0.129 1 438 39 41 GLU CB C 30.099 0.077 1 439 39 41 GLU CG C 35.852 0.064 1 440 39 41 GLU N N 128.638 0.121 1 441 40 42 LEU H H 8.119 0.004 1 442 40 42 LEU HA H 4.298 0.006 1 443 40 42 LEU HB2 H 1.544 0.013 2 444 40 42 LEU HG H 1.590 0.009 1 445 40 42 LEU HD1 H 0.859 0.006 2 446 40 42 LEU HD2 H 0.823 0.013 2 447 40 42 LEU CA C 56.082 0.123 1 448 40 42 LEU CB C 43.386 0.189 1 449 40 42 LEU CG C 27.370 0.086 1 450 40 42 LEU CD1 C 25.934 0.087 2 451 40 42 LEU CD2 C 23.167 0.117 2 452 40 42 LEU N N 132.328 0.189 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 9 8 HIS HA H 4.129 0.000 1 2 9 8 HIS HB2 H 3.410 0.000 2 3 9 8 HIS HB3 H 3.364 0.000 2 4 9 8 HIS CA C 56.877 0.000 1 5 9 8 HIS CB C 29.594 0.000 1 6 10 9 VAL HA H 4.212 0.014 1 7 10 9 VAL HB H 2.166 0.005 1 8 10 9 VAL HG1 H 1.026 0.005 2 9 10 9 VAL HG2 H 1.011 0.003 2 10 10 9 VAL C C 175.728 0.000 1 11 10 9 VAL CA C 62.260 0.003 1 12 10 9 VAL CB C 32.894 0.055 1 13 10 9 VAL CG1 C 20.994 0.067 2 14 10 9 VAL CG2 C 20.297 0.187 2 15 11 10 ASP H H 8.605 0.004 1 16 11 10 ASP HA H 4.713 0.011 1 17 11 10 ASP HB2 H 2.828 0.002 2 18 11 10 ASP HB3 H 2.749 0.002 2 19 11 10 ASP CA C 54.703 0.008 1 20 11 10 ASP CB C 41.091 0.069 1 21 11 10 ASP N N 123.846 0.121 1 22 12 11 ASP H H 8.370 0.002 1 23 12 11 ASP N N 120.850 0.062 1 24 13 12 ASP H H 8.365 0.000 1 25 13 12 ASP N N 120.809 0.000 1 26 14 13 ASP H H 8.360 0.004 1 27 14 13 ASP HA H 4.696 0.000 1 28 14 13 ASP HB2 H 2.821 0.014 2 29 14 13 ASP C C 176.240 0.000 1 30 14 13 ASP CA C 54.385 0.000 1 31 14 13 ASP CB C 40.905 0.000 1 32 14 13 ASP N N 120.710 0.032 1 33 15 14 LYS H H 8.155 0.004 1 34 15 14 LYS HA H 4.420 0.009 1 35 15 14 LYS HB2 H 1.977 0.011 2 36 15 14 LYS HG2 H 1.611 0.003 2 37 15 14 LYS HG3 H 1.545 0.002 2 38 15 14 LYS HD2 H 1.793 0.008 2 39 15 14 LYS HE2 H 3.122 0.008 2 40 15 14 LYS C C 176.316 0.000 1 41 15 14 LYS CA C 56.410 0.000 1 42 15 14 LYS CB C 32.975 0.000 1 43 15 14 LYS CG C 24.959 0.053 1 44 15 14 LYS CD C 28.917 0.000 1 45 15 14 LYS CE C 42.129 0.000 1 46 15 14 LYS N N 121.124 0.099 1 47 16 15 MET H H 8.390 0.007 1 48 16 15 MET HA H 4.909 0.032 1 49 16 15 MET HB2 H 1.769 0.011 2 50 16 15 MET C C 175.563 0.000 1 51 16 15 MET CA C 54.210 0.017 1 52 16 15 MET CB C 34.222 0.016 1 53 16 15 MET N N 121.114 0.118 1 54 17 16 LEU H H 9.614 0.005 1 55 17 16 LEU HA H 4.650 0.007 1 56 17 16 LEU HB2 H 1.532 0.008 2 57 17 16 LEU HB3 H 1.357 0.012 2 58 17 16 LEU HG H 1.525 0.006 1 59 17 16 LEU HD1 H 0.815 0.012 2 60 17 16 LEU HD2 H 0.800 0.010 2 61 17 16 LEU C C 174.238 0.000 1 62 17 16 LEU CA C 53.736 0.022 1 63 17 16 LEU CB C 45.552 0.025 1 64 17 16 LEU CG C 26.866 0.030 1 65 17 16 LEU CD1 C 24.532 0.037 2 66 17 16 LEU CD2 C 25.829 0.006 2 67 17 16 LEU N N 123.370 0.074 1 68 18 17 GLU H H 8.590 0.008 1 69 18 17 GLU HA H 5.191 0.014 1 70 18 17 GLU HB2 H 2.111 0.012 2 71 18 17 GLU HB3 H 1.923 0.003 2 72 18 17 GLU HG2 H 2.171 0.003 2 73 18 17 GLU HG3 H 2.047 0.014 2 74 18 17 GLU C C 175.085 0.000 1 75 18 17 GLU CA C 54.895 0.039 1 76 18 17 GLU CB C 31.217 0.050 1 77 18 17 GLU CG C 36.655 0.064 1 78 18 17 GLU N N 124.839 0.094 1 79 19 18 VAL H H 9.342 0.007 1 80 19 18 VAL HA H 4.659 0.009 1 81 19 18 VAL HB H 2.040 0.008 1 82 19 18 VAL HG1 H 0.810 0.011 2 83 19 18 VAL HG2 H 0.725 0.004 2 84 19 18 VAL C C 173.635 0.000 1 85 19 18 VAL CA C 61.479 0.008 1 86 19 18 VAL CB C 35.346 0.062 1 87 19 18 VAL CG1 C 22.160 0.032 2 88 19 18 VAL CG2 C 21.401 0.029 2 89 19 18 VAL N N 126.101 0.076 1 90 20 19 LEU H H 8.344 0.009 1 91 20 19 LEU HA H 5.599 0.008 1 92 20 19 LEU HB2 H 1.810 0.004 2 93 20 19 LEU HB3 H 1.436 0.018 2 94 20 19 LEU HG H 1.810 0.014 1 95 20 19 LEU HD1 H 0.841 0.014 2 96 20 19 LEU HD2 H 0.840 0.015 2 97 20 19 LEU C C 176.015 0.000 1 98 20 19 LEU CA C 55.043 0.065 1 99 20 19 LEU CB C 43.547 0.069 1 100 20 19 LEU CG C 29.487 0.103 1 101 20 19 LEU CD1 C 26.620 0.025 2 102 20 19 LEU CD2 C 24.502 0.062 2 103 20 19 LEU N N 128.633 0.090 1 104 21 20 VAL H H 9.470 0.006 1 105 21 20 VAL HA H 5.224 0.010 1 106 21 20 VAL HB H 2.179 0.016 1 107 21 20 VAL HG1 H 1.280 0.013 2 108 21 20 VAL HG2 H 1.004 0.011 2 109 21 20 VAL C C 175.544 0.000 1 110 21 20 VAL CA C 60.633 0.049 1 111 21 20 VAL CB C 35.890 0.042 1 112 21 20 VAL CG1 C 22.427 0.051 2 113 21 20 VAL CG2 C 22.454 0.107 2 114 21 20 VAL N N 121.043 0.073 1 115 22 21 LYS H H 9.163 0.007 1 116 22 21 LYS HA H 5.714 0.009 1 117 22 21 LYS HB2 H 1.530 0.011 2 118 22 21 LYS HB3 H 1.284 0.019 2 119 22 21 LYS HG2 H 1.774 0.016 2 120 22 21 LYS HG3 H 1.556 0.016 2 121 22 21 LYS HD2 H 1.800 0.000 2 122 22 21 LYS HE2 H 3.182 0.038 2 123 22 21 LYS C C 174.818 0.000 1 124 22 21 LYS CA C 54.971 0.028 1 125 22 21 LYS CB C 36.170 0.042 1 126 22 21 LYS CG C 25.990 0.045 1 127 22 21 LYS CD C 29.242 0.000 1 128 22 21 LYS CE C 42.115 0.000 1 129 22 21 LYS N N 133.267 0.103 1 130 23 22 THR H H 8.576 0.004 1 131 23 22 THR HA H 5.451 0.010 1 132 23 22 THR HB H 4.798 0.015 1 133 23 22 THR HG2 H 1.440 0.018 1 134 23 22 THR C C 178.014 0.000 1 135 23 22 THR CA C 59.709 0.050 1 136 23 22 THR CB C 71.023 0.011 1 137 23 22 THR CG2 C 24.265 0.043 1 138 23 22 THR N N 114.914 0.097 1 139 24 23 LEU H H 9.816 0.003 1 140 24 23 LEU HA H 3.725 0.008 1 141 24 23 LEU HB2 H 1.813 0.012 2 142 24 23 LEU HB3 H 1.515 0.018 2 143 24 23 LEU HG H 1.331 0.010 1 144 24 23 LEU HD1 H 0.960 0.016 2 145 24 23 LEU HD2 H 0.123 0.006 2 146 24 23 LEU C C 177.144 0.000 1 147 24 23 LEU CA C 57.736 0.049 1 148 24 23 LEU CB C 41.950 0.033 1 149 24 23 LEU CG C 27.961 0.094 1 150 24 23 LEU CD1 C 25.891 0.065 2 151 24 23 LEU CD2 C 23.147 0.029 2 152 24 23 LEU N N 123.319 0.085 1 153 25 24 ASP H H 8.136 0.008 1 154 25 24 ASP HA H 4.619 0.011 1 155 25 24 ASP HB2 H 3.233 0.015 2 156 25 24 ASP HB3 H 2.831 0.016 2 157 25 24 ASP C C 176.563 0.000 1 158 25 24 ASP CA C 54.045 0.005 1 159 25 24 ASP CB C 39.392 0.005 1 160 25 24 ASP N N 119.703 0.115 1 161 26 25 SER H H 8.843 0.005 1 162 26 25 SER HA H 4.283 0.008 1 163 26 25 SER HB2 H 4.363 0.006 2 164 26 25 SER HB3 H 4.358 0.000 2 165 26 25 SER C C 174.098 0.000 1 166 26 25 SER CA C 61.175 0.000 1 167 26 25 SER CB C 61.969 0.000 1 168 26 25 SER N N 112.211 0.081 1 169 27 26 GLN H H 7.947 0.004 1 170 27 26 GLN HA H 4.574 0.005 1 171 27 26 GLN HB2 H 2.155 0.010 2 172 27 26 GLN HB3 H 2.084 0.003 2 173 27 26 GLN HG2 H 2.402 0.007 2 174 27 26 GLN HG3 H 2.248 0.003 2 175 27 26 GLN HE21 H 6.965 0.005 1 176 27 26 GLN HE22 H 7.702 0.010 1 177 27 26 GLN C C 175.257 0.000 1 178 27 26 GLN CA C 56.361 0.008 1 179 27 26 GLN CB C 30.018 0.004 1 180 27 26 GLN CG C 34.687 0.015 1 181 27 26 GLN N N 121.456 0.086 1 182 27 26 GLN NE2 N 113.226 0.020 1 183 28 27 THR H H 8.620 0.007 1 184 28 27 THR HA H 5.179 0.007 1 185 28 27 THR HB H 4.018 0.006 1 186 28 27 THR HG2 H 1.191 0.007 1 187 28 27 THR C C 174.184 0.000 1 188 28 27 THR CA C 62.155 0.010 1 189 28 27 THR CB C 69.829 0.020 1 190 28 27 THR CG2 C 22.086 0.095 1 191 28 27 THR N N 118.286 0.080 1 192 29 28 ARG H H 8.963 0.010 1 193 29 28 ARG HA H 4.664 0.019 1 194 29 28 ARG HB2 H 1.583 0.022 2 195 29 28 ARG HB3 H 1.445 0.007 2 196 29 28 ARG HG2 H 1.771 0.006 2 197 29 28 ARG HG3 H 1.645 0.004 2 198 29 28 ARG HD2 H 3.226 0.004 2 199 29 28 ARG HD3 H 3.074 0.007 2 200 29 28 ARG HE H 7.428 0.001 1 201 29 28 ARG C C 174.185 0.000 1 202 29 28 ARG CA C 54.807 0.002 1 203 29 28 ARG CB C 34.833 0.083 1 204 29 28 ARG CG C 29.287 0.006 1 205 29 28 ARG CD C 43.807 0.054 1 206 29 28 ARG N N 127.963 0.075 1 207 29 28 ARG NE N 86.268 0.052 1 208 30 29 THR H H 8.382 0.006 1 209 30 29 THR HA H 4.899 0.025 1 210 30 29 THR HB H 3.893 0.004 1 211 30 29 THR HG2 H 1.193 0.006 1 212 30 29 THR C C 173.422 0.000 1 213 30 29 THR CA C 62.446 0.000 1 214 30 29 THR CB C 69.796 0.038 1 215 30 29 THR CG2 C 21.733 0.015 1 216 30 29 THR N N 118.295 0.079 1 217 31 30 PHE H H 9.469 0.007 1 218 31 30 PHE HA H 4.966 0.008 1 219 31 30 PHE HB2 H 3.329 0.013 2 220 31 30 PHE HB3 H 3.047 0.011 2 221 31 30 PHE HD1 H 7.479 0.010 3 222 31 30 PHE HD2 H 7.479 0.010 3 223 31 30 PHE HE1 H 7.207 0.012 3 224 31 30 PHE HE2 H 7.207 0.012 3 225 31 30 PHE C C 173.263 0.000 1 226 31 30 PHE CA C 57.442 0.063 1 227 31 30 PHE CB C 42.789 0.087 1 228 31 30 PHE CD1 C 133.063 0.064 3 229 31 30 PHE CD2 C 133.063 0.064 3 230 31 30 PHE CE1 C 130.853 0.065 3 231 31 30 PHE CE2 C 130.853 0.065 3 232 31 30 PHE N N 126.111 0.075 1 233 32 31 ILE H H 8.557 0.006 1 234 32 31 ILE HA H 5.361 0.013 1 235 32 31 ILE HB H 1.970 0.013 1 236 32 31 ILE HG12 H 1.644 0.013 2 237 32 31 ILE HG13 H 1.228 0.012 2 238 32 31 ILE HG2 H 0.959 0.013 1 239 32 31 ILE HD1 H 0.957 0.005 1 240 32 31 ILE C C 176.850 0.000 1 241 32 31 ILE CA C 60.333 0.034 1 242 32 31 ILE CB C 38.074 0.026 1 243 32 31 ILE CG1 C 27.653 0.091 1 244 32 31 ILE CG2 C 18.018 0.022 1 245 32 31 ILE CD1 C 12.737 0.034 1 246 32 31 ILE N N 124.468 0.067 1 247 33 32 VAL H H 9.167 0.008 1 248 33 32 VAL HA H 4.887 0.010 1 249 33 32 VAL HB H 2.474 0.008 1 250 33 32 VAL HG1 H 0.812 0.008 2 251 33 32 VAL HG2 H 0.786 0.007 2 252 33 32 VAL C C 174.670 0.000 1 253 33 32 VAL CA C 58.611 0.006 1 254 33 32 VAL CB C 36.950 0.015 1 255 33 32 VAL CG1 C 22.157 0.032 2 256 33 32 VAL CG2 C 17.601 0.066 2 257 33 32 VAL N N 121.419 0.076 1 258 34 33 GLY H H 8.456 0.009 1 259 34 33 GLY HA2 H 4.480 0.010 2 260 34 33 GLY HA3 H 3.926 0.008 2 261 34 33 GLY C C 174.530 0.000 1 262 34 33 GLY CA C 46.206 0.032 1 263 34 33 GLY N N 109.031 0.096 1 264 35 34 ALA H H 8.332 0.015 1 265 35 34 ALA HA H 4.040 0.015 1 266 35 34 ALA HB H 1.437 0.014 1 267 35 34 ALA C C 178.565 0.000 1 268 35 34 ALA CA C 54.292 0.056 1 269 35 34 ALA CB C 18.726 0.065 1 270 35 34 ALA N N 122.698 0.109 1 271 36 35 GLN H H 8.647 0.009 1 272 36 35 GLN HA H 4.499 0.010 1 273 36 35 GLN HB2 H 2.437 0.005 2 274 36 35 GLN HB3 H 2.080 0.004 2 275 36 35 GLN HG2 H 2.554 0.004 2 276 36 35 GLN HE21 H 7.710 0.002 1 277 36 35 GLN HE22 H 6.997 0.009 1 278 36 35 GLN CA C 54.936 0.000 1 279 36 35 GLN CB C 27.838 0.133 1 280 36 35 GLN CG C 32.933 0.006 1 281 36 35 GLN N N 114.556 0.079 1 282 36 35 GLN NE2 N 113.539 0.087 1 283 37 36 MET H H 7.616 0.002 1 284 37 36 MET HA H 4.260 0.008 1 285 37 36 MET HB2 H 2.351 0.010 2 286 37 36 MET HB3 H 2.065 0.014 2 287 37 36 MET HG2 H 3.202 0.006 2 288 37 36 MET HG3 H 2.745 0.013 2 289 37 36 MET C C 176.654 0.000 1 290 37 36 MET CA C 57.937 0.068 1 291 37 36 MET CB C 34.491 0.022 1 292 37 36 MET CG C 32.863 0.116 1 293 37 36 MET N N 121.924 0.030 1 294 38 37 ASN H H 9.061 0.008 1 295 38 37 ASN HA H 5.485 0.009 1 296 38 37 ASN HB2 H 3.227 0.008 2 297 38 37 ASN HB3 H 2.790 0.013 2 298 38 37 ASN HD21 H 6.880 0.008 1 299 38 37 ASN HD22 H 7.558 0.037 1 300 38 37 ASN C C 175.642 0.000 1 301 38 37 ASN CA C 51.503 0.017 1 302 38 37 ASN CB C 39.127 0.079 1 303 38 37 ASN N N 124.709 0.084 1 304 38 37 ASN ND2 N 110.983 0.054 1 305 39 38 VAL H H 8.607 0.005 1 306 39 38 VAL HA H 3.585 0.010 1 307 39 38 VAL HB H 2.745 0.013 1 308 39 38 VAL HG1 H 1.116 0.009 2 309 39 38 VAL HG2 H 0.961 0.004 2 310 39 38 VAL C C 177.013 0.000 1 311 39 38 VAL CA C 67.622 0.047 1 312 39 38 VAL CB C 31.624 0.075 1 313 39 38 VAL CG1 C 24.600 0.042 2 314 39 38 VAL CG2 C 21.338 0.039 2 315 39 38 VAL N N 120.901 0.096 1 316 40 39 LYS H H 8.551 0.004 1 317 40 39 LYS HA H 3.983 0.009 1 318 40 39 LYS HB2 H 2.092 0.009 2 319 40 39 LYS HB3 H 1.864 0.003 2 320 40 39 LYS HG2 H 1.534 0.010 2 321 40 39 LYS HG3 H 1.527 0.006 2 322 40 39 LYS HD2 H 1.826 0.024 2 323 40 39 LYS HE2 H 3.151 0.022 2 324 40 39 LYS HE3 H 3.165 0.001 2 325 40 39 LYS C C 178.701 0.000 1 326 40 39 LYS CA C 60.423 0.031 1 327 40 39 LYS CB C 32.921 0.022 1 328 40 39 LYS CG C 24.859 0.000 1 329 40 39 LYS CD C 28.972 0.000 1 330 40 39 LYS CE C 41.943 0.000 1 331 40 39 LYS N N 122.820 0.059 1 332 41 40 GLU H H 8.628 0.004 1 333 41 40 GLU HA H 4.161 0.010 1 334 41 40 GLU HB2 H 2.537 0.013 2 335 41 40 GLU HB3 H 2.093 0.016 2 336 41 40 GLU HG2 H 2.709 0.025 2 337 41 40 GLU HG3 H 2.471 0.004 2 338 41 40 GLU C C 180.059 0.000 1 339 41 40 GLU CA C 58.820 0.000 1 340 41 40 GLU CB C 30.345 0.064 1 341 41 40 GLU CG C 37.001 0.032 1 342 41 40 GLU N N 118.731 0.082 1 343 42 41 PHE H H 8.865 0.004 1 344 42 41 PHE HA H 4.559 0.019 1 345 42 41 PHE HB2 H 3.381 0.015 2 346 42 41 PHE HB3 H 3.118 0.011 2 347 42 41 PHE HD1 H 7.188 0.014 3 348 42 41 PHE HD2 H 7.188 0.014 3 349 42 41 PHE HE1 H 6.942 0.012 3 350 42 41 PHE HE2 H 6.942 0.012 3 351 42 41 PHE C C 176.769 0.000 1 352 42 41 PHE CA C 62.047 0.051 1 353 42 41 PHE CB C 39.502 0.098 1 354 42 41 PHE CD1 C 131.553 0.124 3 355 42 41 PHE CD2 C 131.553 0.124 3 356 42 41 PHE CE1 C 129.940 0.090 3 357 42 41 PHE CE2 C 129.940 0.090 3 358 42 41 PHE N N 124.971 0.079 1 359 43 42 LYS H H 8.702 0.003 1 360 43 42 LYS HA H 4.305 0.015 1 361 43 42 LYS HB2 H 2.176 0.017 2 362 43 42 LYS HB3 H 1.467 0.014 2 363 43 42 LYS HG2 H 1.780 0.011 2 364 43 42 LYS HG3 H 1.554 0.003 2 365 43 42 LYS HD2 H 1.792 0.000 2 366 43 42 LYS HE2 H 3.220 0.010 2 367 43 42 LYS HE3 H 3.209 0.002 2 368 43 42 LYS C C 180.310 0.000 1 369 43 42 LYS CA C 59.041 0.000 1 370 43 42 LYS CB C 34.620 0.113 1 371 43 42 LYS CG C 25.735 0.012 1 372 43 42 LYS CD C 29.052 0.000 1 373 43 42 LYS CE C 42.641 0.000 1 374 43 42 LYS N N 120.501 0.063 1 375 44 43 GLU H H 7.946 0.012 1 376 44 43 GLU HA H 4.049 0.006 1 377 44 43 GLU HB2 H 2.309 0.007 2 378 44 43 GLU HB3 H 2.166 0.014 2 379 44 43 GLU HG2 H 2.476 0.009 2 380 44 43 GLU C C 178.704 0.000 1 381 44 43 GLU CA C 59.092 0.031 1 382 44 43 GLU CB C 29.220 0.012 1 383 44 43 GLU CG C 33.330 0.060 1 384 44 43 GLU N N 117.153 0.107 1 385 45 44 HIS H H 8.500 0.007 1 386 45 44 HIS HA H 4.335 0.034 1 387 45 44 HIS HB2 H 3.441 0.005 2 388 45 44 HIS HB3 H 3.295 0.006 2 389 45 44 HIS C C 177.365 0.044 1 390 45 44 HIS CA C 59.316 0.010 1 391 45 44 HIS CB C 29.761 0.112 1 392 45 44 HIS N N 120.583 0.166 1 393 46 45 ILE H H 7.835 0.004 1 394 46 45 ILE HA H 3.837 0.014 1 395 46 45 ILE HB H 1.390 0.012 1 396 46 45 ILE HG12 H 1.346 0.022 2 397 46 45 ILE HG13 H 0.915 0.016 2 398 46 45 ILE HG2 H -0.867 0.007 1 399 46 45 ILE HD1 H 0.468 0.009 1 400 46 45 ILE C C 177.359 0.000 1 401 46 45 ILE CA C 61.931 0.023 1 402 46 45 ILE CB C 39.134 0.027 1 403 46 45 ILE CG1 C 25.298 0.133 1 404 46 45 ILE CG2 C 14.911 0.039 1 405 46 45 ILE CD1 C 14.084 0.029 1 406 46 45 ILE N N 110.388 0.096 1 407 47 46 ALA H H 7.284 0.005 1 408 47 46 ALA HA H 3.967 0.005 1 409 47 46 ALA HB H 1.561 0.005 1 410 47 46 ALA C C 179.772 0.000 1 411 47 46 ALA CA C 55.937 0.038 1 412 47 46 ALA CB C 19.055 0.037 1 413 47 46 ALA N N 125.090 0.076 1 414 48 47 ALA H H 8.828 0.003 1 415 48 47 ALA HA H 4.230 0.003 1 416 48 47 ALA HB H 1.527 0.006 1 417 48 47 ALA C C 180.003 0.000 1 418 48 47 ALA CA C 54.607 0.002 1 419 48 47 ALA CB C 17.862 0.009 1 420 48 47 ALA N N 119.382 0.088 1 421 49 48 SER H H 8.142 0.006 1 422 49 48 SER HA H 4.497 0.006 1 423 49 48 SER HB2 H 4.275 0.008 2 424 49 48 SER HB3 H 4.107 0.010 2 425 49 48 SER C C 176.117 0.000 1 426 49 48 SER CA C 61.570 0.037 1 427 49 48 SER CB C 63.693 0.025 1 428 49 48 SER N N 114.771 0.106 1 429 50 49 VAL H H 7.876 0.007 1 430 50 49 VAL HA H 4.455 0.016 1 431 50 49 VAL HB H 2.434 0.007 1 432 50 49 VAL HG1 H 0.953 0.008 2 433 50 49 VAL HG2 H 0.907 0.009 2 434 50 49 VAL C C 174.754 0.000 1 435 50 49 VAL CA C 60.950 0.041 1 436 50 49 VAL CB C 31.823 0.081 1 437 50 49 VAL CG1 C 21.179 0.079 2 438 50 49 VAL CG2 C 18.839 0.033 2 439 50 49 VAL N N 110.370 0.022 1 440 51 50 SER H H 7.819 0.005 1 441 51 50 SER HA H 3.998 0.008 1 442 51 50 SER HB2 H 4.229 0.004 2 443 51 50 SER HB3 H 4.120 0.003 2 444 51 50 SER C C 173.759 0.000 1 445 51 50 SER CA C 58.943 0.002 1 446 51 50 SER CB C 61.210 0.009 1 447 51 50 SER N N 114.274 0.092 1 448 52 51 ILE H H 7.151 0.004 1 449 52 51 ILE HA H 4.683 0.011 1 450 52 51 ILE HB H 1.483 0.016 1 451 52 51 ILE HG12 H 1.756 0.018 2 452 52 51 ILE HG2 H 0.984 0.016 1 453 52 51 ILE HD1 H 0.810 0.007 1 454 52 51 ILE CA C 58.149 0.077 1 455 52 51 ILE CB C 42.802 0.018 1 456 52 51 ILE CG1 C 26.766 0.010 1 457 52 51 ILE CG2 C 17.620 0.013 1 458 52 51 ILE CD1 C 13.774 0.013 1 459 52 51 ILE N N 119.394 0.096 1 460 53 52 PRO HA H 4.482 0.010 1 461 53 52 PRO HB2 H 2.560 0.007 2 462 53 52 PRO HB3 H 1.996 0.004 2 463 53 52 PRO HG2 H 2.089 0.016 2 464 53 52 PRO HD2 H 3.891 0.008 2 465 53 52 PRO HD3 H 3.738 0.006 2 466 53 52 PRO C C 178.720 0.000 1 467 53 52 PRO CA C 62.738 0.070 1 468 53 52 PRO CB C 32.688 0.041 1 469 53 52 PRO CG C 27.620 0.024 1 470 53 52 PRO CD C 51.281 0.058 1 471 54 53 SER H H 9.235 0.005 1 472 54 53 SER HA H 3.954 0.004 1 473 54 53 SER HB2 H 3.894 0.082 2 474 54 53 SER HB3 H 3.699 0.004 2 475 54 53 SER C C 176.885 0.000 1 476 54 53 SER CA C 62.210 0.000 1 477 54 53 SER CB C 61.769 0.046 1 478 54 53 SER N N 120.433 0.093 1 479 55 54 GLU H H 9.459 0.007 1 480 55 54 GLU HA H 4.341 0.006 1 481 55 54 GLU HB2 H 2.181 0.007 2 482 55 54 GLU HG2 H 2.460 0.004 2 483 55 54 GLU HG3 H 2.317 0.003 2 484 55 54 GLU C C 176.708 0.000 1 485 55 54 GLU CA C 58.843 0.003 1 486 55 54 GLU CB C 28.420 0.051 1 487 55 54 GLU CG C 35.948 0.058 1 488 55 54 GLU N N 120.030 0.078 1 489 56 55 LYS H H 8.038 0.004 1 490 56 55 LYS HA H 4.556 0.006 1 491 56 55 LYS HB2 H 2.191 0.015 2 492 56 55 LYS HB3 H 1.766 0.007 2 493 56 55 LYS HG2 H 1.564 0.008 2 494 56 55 LYS HD2 H 1.797 0.001 2 495 56 55 LYS HE2 H 3.137 0.007 2 496 56 55 LYS C C 175.670 0.000 1 497 56 55 LYS CA C 55.352 0.000 1 498 56 55 LYS CB C 33.522 0.006 1 499 56 55 LYS CD C 28.593 0.000 1 500 56 55 LYS CE C 41.959 0.000 1 501 56 55 LYS N N 118.892 0.077 1 502 57 56 GLN H H 7.043 0.004 1 503 57 56 GLN HA H 3.843 0.015 1 504 57 56 GLN HB2 H 2.004 0.007 2 505 57 56 GLN HB3 H 1.844 0.022 2 506 57 56 GLN HG2 H 1.526 0.009 2 507 57 56 GLN HE21 H 6.811 0.006 1 508 57 56 GLN HE22 H 6.198 0.009 1 509 57 56 GLN C C 176.187 0.000 1 510 57 56 GLN CA C 57.584 0.047 1 511 57 56 GLN CB C 30.744 0.003 1 512 57 56 GLN N N 118.128 0.081 1 513 57 56 GLN NE2 N 102.878 0.039 1 514 58 57 ARG H H 8.429 0.009 1 515 58 57 ARG C C 173.735 0.000 1 516 58 57 ARG N N 124.692 0.081 1 517 59 58 LEU H H 8.479 0.008 1 518 59 58 LEU HA H 5.284 0.009 1 519 59 58 LEU HB2 H 1.799 0.014 2 520 59 58 LEU HB3 H 1.354 0.007 2 521 59 58 LEU HG H 1.777 0.008 1 522 59 58 LEU HD1 H 1.157 0.013 2 523 59 58 LEU HD2 H 1.059 0.020 2 524 59 58 LEU C C 175.632 0.000 1 525 59 58 LEU CA C 53.181 0.074 1 526 59 58 LEU CB C 44.071 0.024 1 527 59 58 LEU CG C 26.833 0.043 1 528 59 58 LEU CD1 C 27.800 0.026 2 529 59 58 LEU CD2 C 23.994 0.064 2 530 59 58 LEU N N 125.760 0.091 1 531 60 59 ILE H H 9.601 0.006 1 532 60 59 ILE HA H 5.153 0.007 1 533 60 59 ILE HB H 1.826 0.005 1 534 60 59 ILE HG12 H 0.962 0.011 2 535 60 59 ILE HG13 H 1.730 0.005 2 536 60 59 ILE HG2 H 1.061 0.011 1 537 60 59 ILE HD1 H 0.875 0.008 1 538 60 59 ILE C C 175.779 0.000 1 539 60 59 ILE CA C 60.117 0.031 1 540 60 59 ILE CB C 41.965 0.000 1 541 60 59 ILE CG1 C 27.483 0.004 1 542 60 59 ILE CG2 C 18.427 0.089 1 543 60 59 ILE CD1 C 14.705 0.054 1 544 60 59 ILE N N 122.437 0.108 1 545 61 60 TYR H H 9.169 0.006 1 546 61 60 TYR HA H 5.329 0.011 1 547 61 60 TYR HB2 H 3.014 0.017 2 548 61 60 TYR HB3 H 2.773 0.007 2 549 61 60 TYR HD1 H 7.378 0.011 3 550 61 60 TYR HD2 H 7.378 0.011 3 551 61 60 TYR HE1 H 7.038 0.017 3 552 61 60 TYR HE2 H 7.038 0.017 3 553 61 60 TYR C C 174.995 0.000 1 554 61 60 TYR CA C 57.382 0.071 1 555 61 60 TYR CB C 42.442 0.092 1 556 61 60 TYR CD1 C 133.209 0.077 3 557 61 60 TYR CD2 C 133.209 0.077 3 558 61 60 TYR CE1 C 118.771 0.090 3 559 61 60 TYR CE2 C 118.771 0.090 3 560 61 60 TYR N N 126.843 0.107 1 561 62 61 GLN H H 9.341 0.010 1 562 62 61 GLN HA H 2.806 0.012 1 563 62 61 GLN HB2 H 1.653 0.007 2 564 62 61 GLN HB3 H 1.321 0.005 2 565 62 61 GLN HG2 H 1.489 0.007 2 566 62 61 GLN HG3 H 1.014 0.005 2 567 62 61 GLN HE21 H 7.441 0.002 1 568 62 61 GLN HE22 H 6.973 0.003 1 569 62 61 GLN C C 174.939 0.000 1 570 62 61 GLN CA C 56.384 0.024 1 571 62 61 GLN CB C 25.630 0.032 1 572 62 61 GLN CG C 33.438 0.029 1 573 62 61 GLN N N 128.563 0.087 1 574 62 61 GLN NE2 N 112.039 0.030 1 575 63 62 GLY H H 8.995 0.005 1 576 63 62 GLY HA2 H 4.153 0.017 2 577 63 62 GLY HA3 H 4.217 0.011 2 578 63 62 GLY C C 172.418 0.000 1 579 63 62 GLY CA C 45.323 0.040 1 580 63 62 GLY N N 103.566 0.099 1 581 64 63 ARG H H 7.847 0.008 1 582 64 63 ARG HA H 4.922 0.005 1 583 64 63 ARG HB2 H 2.048 0.008 2 584 64 63 ARG HG2 H 1.849 0.018 2 585 64 63 ARG HD2 H 3.467 0.003 2 586 64 63 ARG HE H 7.546 0.001 1 587 64 63 ARG C C 174.746 0.000 1 588 64 63 ARG CA C 54.491 0.054 1 589 64 63 ARG CB C 32.427 0.019 1 590 64 63 ARG CG C 26.985 0.044 1 591 64 63 ARG CD C 43.675 0.028 1 592 64 63 ARG N N 120.572 0.086 1 593 64 63 ARG NE N 86.272 0.035 1 594 65 64 VAL H H 8.702 0.005 1 595 65 64 VAL HA H 4.679 0.018 1 596 65 64 VAL HB H 2.025 0.011 1 597 65 64 VAL HG1 H 1.040 0.015 2 598 65 64 VAL HG2 H 1.018 0.004 2 599 65 64 VAL C C 177.743 0.000 1 600 65 64 VAL CA C 61.692 0.005 1 601 65 64 VAL CB C 31.949 0.020 1 602 65 64 VAL CG1 C 21.283 0.014 2 603 65 64 VAL CG2 C 21.627 0.029 2 604 65 64 VAL N N 123.867 0.222 1 605 66 65 LEU H H 9.028 0.009 1 606 66 65 LEU HA H 3.968 0.007 1 607 66 65 LEU HB2 H 1.519 0.009 2 608 66 65 LEU HB3 H 1.291 0.006 2 609 66 65 LEU HG H 0.963 0.008 1 610 66 65 LEU HD1 H 0.600 0.009 2 611 66 65 LEU HD2 H 0.094 0.010 2 612 66 65 LEU C C 176.617 0.000 1 613 66 65 LEU CA C 55.992 0.015 1 614 66 65 LEU CB C 41.152 0.077 1 615 66 65 LEU CG C 27.100 0.106 1 616 66 65 LEU CD1 C 24.981 0.012 2 617 66 65 LEU CD2 C 21.832 0.049 2 618 66 65 LEU N N 130.237 0.089 1 619 67 66 GLN H H 8.345 0.006 1 620 67 66 GLN HA H 4.527 0.023 1 621 67 66 GLN HB2 H 2.113 0.052 2 622 67 66 GLN HG2 H 2.666 0.006 2 623 67 66 GLN HG3 H 2.438 0.014 2 624 67 66 GLN HE21 H 7.148 0.003 1 625 67 66 GLN HE22 H 7.949 0.004 1 626 67 66 GLN C C 176.502 0.000 1 627 67 66 GLN CA C 55.478 0.000 1 628 67 66 GLN CB C 30.666 0.001 1 629 67 66 GLN CG C 36.335 0.040 1 630 67 66 GLN N N 122.661 0.070 1 631 67 66 GLN NE2 N 115.100 0.034 1 632 68 67 ASP H H 8.343 0.006 1 633 68 67 ASP HA H 4.502 0.010 1 634 68 67 ASP HB2 H 2.786 0.009 2 635 68 67 ASP HB3 H 2.702 0.008 2 636 68 67 ASP CA C 57.584 0.105 1 637 68 67 ASP CB C 42.307 0.091 1 638 68 67 ASP N N 121.950 0.113 1 639 69 68 ASP H H 8.595 0.006 1 640 69 68 ASP HA H 4.718 0.004 1 641 69 68 ASP HB2 H 2.958 0.006 2 642 69 68 ASP HB3 H 2.789 0.008 2 643 69 68 ASP C C 176.490 0.065 1 644 69 68 ASP CA C 53.595 0.002 1 645 69 68 ASP CB C 40.162 0.015 1 646 69 68 ASP N N 113.735 0.159 1 647 70 69 LYS H H 7.844 0.008 1 648 70 69 LYS HA H 4.584 0.026 1 649 70 69 LYS HB2 H 2.718 0.000 2 650 70 69 LYS HG2 H 2.430 0.006 2 651 70 69 LYS HG3 H 2.177 0.004 2 652 70 69 LYS C C 176.221 0.000 1 653 70 69 LYS CA C 55.151 0.000 1 654 70 69 LYS N N 121.271 0.087 1 655 71 70 LYS H H 9.090 0.007 1 656 71 70 LYS HA H 4.539 0.001 1 657 71 70 LYS CA C 55.663 0.000 1 658 71 70 LYS N N 120.185 0.224 1 659 72 71 LEU H H 8.451 0.004 1 660 72 71 LEU HA H 3.947 0.010 1 661 72 71 LEU HB2 H 1.742 0.011 2 662 72 71 LEU HB3 H 1.071 0.012 2 663 72 71 LEU HG H 1.426 0.009 1 664 72 71 LEU HD1 H 0.450 0.017 2 665 72 71 LEU HD2 H 0.284 0.006 2 666 72 71 LEU C C 180.350 0.067 1 667 72 71 LEU CA C 58.722 0.025 1 668 72 71 LEU CB C 41.673 0.044 1 669 72 71 LEU CG C 26.815 0.030 1 670 72 71 LEU CD1 C 25.960 0.018 2 671 72 71 LEU CD2 C 22.336 0.011 2 672 72 71 LEU N N 123.354 0.037 1 673 73 72 GLN H H 9.121 0.006 1 674 73 72 GLN HA H 4.195 0.008 1 675 73 72 GLN HB2 H 2.269 0.011 2 676 73 72 GLN HB3 H 2.081 0.012 2 677 73 72 GLN HG2 H 2.480 0.017 2 678 73 72 GLN HE21 H 7.500 0.003 1 679 73 72 GLN HE22 H 6.944 0.004 1 680 73 72 GLN C C 178.403 0.000 1 681 73 72 GLN CA C 58.161 0.039 1 682 73 72 GLN CB C 28.758 0.027 1 683 73 72 GLN CG C 33.331 0.026 1 684 73 72 GLN N N 115.569 0.073 1 685 73 72 GLN NE2 N 111.573 0.040 1 686 74 73 GLU H H 7.669 0.007 1 687 74 73 GLU HA H 4.129 0.012 1 688 74 73 GLU HB2 H 2.127 0.007 2 689 74 73 GLU HB3 H 1.956 0.002 2 690 74 73 GLU HG2 H 2.279 0.003 2 691 74 73 GLU C C 177.512 0.000 1 692 74 73 GLU CA C 58.712 0.009 1 693 74 73 GLU CB C 29.256 0.042 1 694 74 73 GLU CG C 37.889 0.051 1 695 74 73 GLU N N 118.810 0.120 1 696 75 74 TYR H H 7.613 0.008 1 697 75 74 TYR HA H 4.616 0.006 1 698 75 74 TYR HB2 H 3.267 0.006 2 699 75 74 TYR HB3 H 2.725 0.012 2 700 75 74 TYR HD1 H 7.275 0.010 3 701 75 74 TYR HD2 H 7.275 0.010 3 702 75 74 TYR HE1 H 6.956 0.007 3 703 75 74 TYR HE2 H 6.956 0.007 3 704 75 74 TYR C C 175.332 0.018 1 705 75 74 TYR CA C 58.846 0.059 1 706 75 74 TYR CB C 40.045 0.123 1 707 75 74 TYR CD1 C 133.038 0.094 3 708 75 74 TYR CD2 C 133.038 0.094 3 709 75 74 TYR CE1 C 118.642 0.048 3 710 75 74 TYR CE2 C 118.642 0.048 3 711 75 74 TYR N N 115.648 0.074 1 712 76 75 ASN H H 7.978 0.005 1 713 76 75 ASN HA H 4.643 0.003 1 714 76 75 ASN HB2 H 3.364 0.014 2 715 76 75 ASN HB3 H 2.877 0.010 2 716 76 75 ASN HD21 H 7.001 0.003 1 717 76 75 ASN HD22 H 7.730 0.002 1 718 76 75 ASN C C 175.681 0.000 1 719 76 75 ASN CA C 53.945 0.008 1 720 76 75 ASN CB C 36.780 0.018 1 721 76 75 ASN N N 116.221 0.109 1 722 76 75 ASN ND2 N 112.738 0.041 1 723 77 76 VAL H H 6.936 0.004 1 724 77 76 VAL HA H 3.813 0.015 1 725 77 76 VAL HB H 2.196 0.009 1 726 77 76 VAL HG1 H 0.526 0.008 2 727 77 76 VAL HG2 H 0.129 0.013 2 728 77 76 VAL CA C 61.227 0.054 1 729 77 76 VAL CB C 31.254 0.109 1 730 77 76 VAL CG1 C 18.905 0.030 2 731 77 76 VAL CG2 C 21.098 0.035 2 732 77 76 VAL N N 107.265 0.075 1 733 78 77 GLY H H 8.622 0.003 1 734 78 77 GLY HA2 H 3.946 0.005 2 735 78 77 GLY HA3 H 3.782 0.004 2 736 78 77 GLY C C 176.218 0.000 1 737 78 77 GLY CA C 47.594 0.023 1 738 78 77 GLY N N 109.894 0.050 1 739 79 78 GLY H H 10.087 0.004 1 740 79 78 GLY HA2 H 4.225 0.007 2 741 79 78 GLY HA3 H 3.847 0.011 2 742 79 78 GLY C C 174.057 0.000 1 743 79 78 GLY CA C 45.779 0.074 1 744 79 78 GLY N N 117.012 0.088 1 745 80 79 LYS H H 8.408 0.005 1 746 80 79 LYS C C 173.677 0.000 1 747 80 79 LYS N N 120.701 0.100 1 748 81 80 VAL H H 7.944 0.006 1 749 81 80 VAL HA H 4.584 0.012 1 750 81 80 VAL HB H 2.073 0.018 1 751 81 80 VAL HG1 H 1.065 0.006 2 752 81 80 VAL HG2 H 0.509 0.007 2 753 81 80 VAL C C 176.251 0.000 1 754 81 80 VAL CA C 61.578 0.078 1 755 81 80 VAL CB C 32.919 0.083 1 756 81 80 VAL CG1 C 22.024 0.091 2 757 81 80 VAL CG2 C 22.223 0.038 2 758 81 80 VAL N N 117.509 0.096 1 759 82 81 ILE H H 9.435 0.004 1 760 82 81 ILE HA H 4.701 0.011 1 761 82 81 ILE HB H 1.996 0.013 1 762 82 81 ILE HG12 H 1.644 0.016 2 763 82 81 ILE HG13 H 1.032 0.019 2 764 82 81 ILE HG2 H 1.003 0.013 1 765 82 81 ILE HD1 H 0.661 0.009 1 766 82 81 ILE C C 174.844 0.000 1 767 82 81 ILE CA C 60.457 0.124 1 768 82 81 ILE CB C 39.950 0.024 1 769 82 81 ILE CG1 C 27.050 0.116 1 770 82 81 ILE CG2 C 19.160 0.061 1 771 82 81 ILE CD1 C 14.200 0.056 1 772 82 81 ILE N N 127.460 0.081 1 773 83 82 HIS H H 9.155 0.007 1 774 83 82 HIS HA H 4.937 0.014 1 775 83 82 HIS HB2 H 2.950 0.006 2 776 83 82 HIS HB3 H 2.950 0.010 2 777 83 82 HIS CA C 57.613 0.000 1 778 83 82 HIS CB C 30.122 0.000 1 779 83 82 HIS N N 125.124 0.105 1 780 84 83 LEU H H 9.005 0.001 1 781 84 83 LEU HA H 5.550 0.014 1 782 84 83 LEU HB2 H 1.905 0.017 2 783 84 83 LEU HB3 H 1.280 0.006 2 784 84 83 LEU HG H 1.464 0.010 1 785 84 83 LEU HD1 H 0.965 0.005 2 786 84 83 LEU HD2 H 0.827 0.010 2 787 84 83 LEU C C 175.125 0.000 1 788 84 83 LEU CA C 54.401 0.019 1 789 84 83 LEU CB C 44.047 0.025 1 790 84 83 LEU CG C 27.602 0.000 1 791 84 83 LEU CD1 C 24.509 0.015 2 792 84 83 LEU CD2 C 26.744 0.000 2 793 84 83 LEU N N 126.745 0.036 1 794 85 84 VAL H H 9.049 0.006 1 795 85 84 VAL HA H 4.844 0.008 1 796 85 84 VAL HB H 2.422 0.008 1 797 85 84 VAL HG1 H 0.932 0.012 2 798 85 84 VAL HG2 H 0.573 0.012 2 799 85 84 VAL C C 173.753 0.000 1 800 85 84 VAL CA C 58.989 0.020 1 801 85 84 VAL CB C 34.724 0.027 1 802 85 84 VAL CG1 C 22.413 0.026 2 803 85 84 VAL CG2 C 18.998 0.008 2 804 85 84 VAL N N 119.812 0.088 1 805 86 85 GLU H H 8.743 0.003 1 806 86 85 GLU HA H 5.213 0.008 1 807 86 85 GLU HB2 H 2.162 0.006 2 808 86 85 GLU HB3 H 2.073 0.006 2 809 86 85 GLU HG2 H 2.303 0.005 2 810 86 85 GLU HG3 H 2.184 0.006 2 811 86 85 GLU C C 175.647 0.000 1 812 86 85 GLU CA C 55.423 0.034 1 813 86 85 GLU CB C 32.464 0.091 1 814 86 85 GLU CG C 37.116 0.072 1 815 86 85 GLU N N 116.803 0.085 1 816 87 86 ARG H H 7.696 0.006 1 817 87 86 ARG HA H 4.727 0.017 1 818 87 86 ARG HB2 H 2.060 0.006 2 819 87 86 ARG HB3 H 1.965 0.011 2 820 87 86 ARG HG2 H 1.851 0.004 2 821 87 86 ARG HG3 H 1.758 0.006 2 822 87 86 ARG HD2 H 3.366 0.006 2 823 87 86 ARG CA C 55.231 0.001 1 824 87 86 ARG CB C 32.972 0.026 1 825 87 86 ARG CG C 26.697 0.037 1 826 87 86 ARG CD C 43.646 0.056 1 827 87 86 ARG N N 118.904 0.093 1 828 88 87 ALA H H 8.477 0.002 1 829 88 87 ALA HA H 4.643 0.007 1 830 88 87 ALA HB H 1.444 0.005 1 831 88 87 ALA CA C 49.964 0.027 1 832 88 87 ALA CB C 17.670 0.049 1 833 88 87 ALA N N 124.250 0.034 1 834 89 88 PRO HA H 3.893 0.004 1 835 89 88 PRO HB2 H 1.379 0.007 2 836 89 88 PRO HB3 H 1.157 0.011 2 837 89 88 PRO HG2 H 1.603 0.022 2 838 89 88 PRO HG3 H 1.945 0.014 2 839 89 88 PRO HD2 H 4.107 0.007 2 840 89 88 PRO HD3 H 3.593 0.009 2 841 89 88 PRO CA C 61.666 0.007 1 842 89 88 PRO CB C 30.021 0.062 1 843 89 88 PRO CG C 27.719 0.092 1 844 89 88 PRO CD C 50.221 0.042 1 845 90 89 PRO HA H 4.377 0.007 1 846 90 89 PRO HB2 H 2.274 0.003 2 847 90 89 PRO HB3 H 1.922 0.019 2 848 90 89 PRO HG2 H 1.972 0.013 2 849 90 89 PRO HD2 H 3.264 0.006 2 850 90 89 PRO HD3 H 2.654 0.006 2 851 90 89 PRO C C 176.486 0.000 1 852 90 89 PRO CA C 62.922 0.027 1 853 90 89 PRO CB C 31.853 0.058 1 854 90 89 PRO CG C 27.076 0.002 1 855 90 89 PRO CD C 50.340 0.034 1 856 91 90 GLN H H 8.507 0.006 1 857 91 90 GLN HA H 4.376 0.012 1 858 91 90 GLN HB2 H 2.140 0.006 2 859 91 90 GLN HB3 H 2.025 0.002 2 860 91 90 GLN HG2 H 2.422 0.002 2 861 91 90 GLN HG3 H 2.416 0.000 2 862 91 90 GLN HE21 H 7.704 0.006 1 863 91 90 GLN HE22 H 6.971 0.003 1 864 91 90 GLN C C 176.294 0.000 1 865 91 90 GLN CA C 55.671 0.016 1 866 91 90 GLN CB C 29.420 0.022 1 867 91 90 GLN CG C 33.807 0.000 1 868 91 90 GLN N N 120.569 0.101 1 869 91 90 GLN NE2 N 113.339 0.024 1 870 92 91 THR H H 8.152 0.005 1 871 92 91 THR HA H 4.355 0.010 1 872 92 91 THR HB H 4.236 0.009 1 873 92 91 THR HG2 H 1.241 0.011 1 874 92 91 THR C C 174.180 0.000 1 875 92 91 THR CA C 61.834 0.036 1 876 92 91 THR CB C 69.776 0.003 1 877 92 91 THR CG2 C 21.592 0.003 1 878 92 91 THR N N 115.580 0.087 1 879 93 92 HIS H H 8.585 0.009 1 880 93 92 HIS HA H 4.833 0.022 1 881 93 92 HIS HB2 H 3.337 0.006 2 882 93 92 HIS HB3 H 3.235 0.005 2 883 93 92 HIS C C 174.156 0.000 1 884 93 92 HIS CA C 55.174 0.008 1 885 93 92 HIS CB C 29.577 0.048 1 886 93 92 HIS N N 121.621 0.105 1 887 94 93 LEU H H 8.502 0.008 1 888 94 93 LEU HA H 4.720 0.004 1 889 94 93 LEU HB2 H 1.707 0.002 2 890 94 93 LEU HB3 H 1.667 0.013 2 891 94 93 LEU HG H 1.638 0.000 1 892 94 93 LEU HD1 H 1.024 0.003 2 893 94 93 LEU HD2 H 1.003 0.001 2 894 94 93 LEU CA C 53.144 0.000 1 895 94 93 LEU CB C 41.651 0.029 1 896 94 93 LEU CG C 27.190 0.000 1 897 94 93 LEU CD1 C 25.270 0.045 2 898 94 93 LEU CD2 C 23.260 0.000 2 899 94 93 LEU N N 125.808 0.100 1 900 95 94 PRO HA H 4.586 0.005 1 901 95 94 PRO HB2 H 2.446 0.010 2 902 95 94 PRO HB3 H 2.069 0.012 2 903 95 94 PRO HG2 H 2.166 0.003 2 904 95 94 PRO HD2 H 3.951 0.007 2 905 95 94 PRO HD3 H 3.773 0.008 2 906 95 94 PRO C C 177.107 0.000 1 907 95 94 PRO CA C 63.318 0.014 1 908 95 94 PRO CB C 32.093 0.024 1 909 95 94 PRO CG C 27.499 0.001 1 910 95 94 PRO CD C 50.630 0.046 1 911 96 95 SER H H 8.558 0.004 1 912 96 95 SER HA H 4.614 0.016 1 913 96 95 SER HB2 H 4.037 0.003 2 914 96 95 SER HB3 H 3.992 0.002 2 915 96 95 SER CA C 58.368 0.112 1 916 96 95 SER CB C 63.924 0.021 1 917 96 95 SER N N 116.686 0.104 1 918 97 96 GLY H H 8.578 0.007 1 919 97 96 GLY HA2 H 4.106 0.001 2 920 97 96 GLY HA3 H 4.107 0.000 2 921 97 96 GLY C C 173.960 0.006 1 922 97 96 GLY CA C 45.223 0.000 1 923 97 96 GLY N N 112.056 0.287 1 924 98 97 ALA H H 8.276 0.007 1 925 98 97 ALA HA H 4.517 0.007 1 926 98 97 ALA HB H 1.533 0.013 1 927 98 97 ALA C C 177.977 0.000 1 928 98 97 ALA CA C 52.407 0.009 1 929 98 97 ALA CB C 19.443 0.009 1 930 98 97 ALA N N 124.456 0.103 1 931 99 98 SER H H 8.513 0.006 1 932 99 98 SER HA H 4.537 0.004 1 933 99 98 SER HB2 H 4.039 0.005 2 934 99 98 SER HB3 H 3.989 0.000 2 935 99 98 SER C C 174.668 0.000 1 936 99 98 SER CA C 58.458 0.016 1 937 99 98 SER CB C 63.745 0.017 1 938 99 98 SER N N 116.029 0.120 1 939 100 99 SER H H 8.471 0.008 1 940 100 99 SER HA H 4.629 0.001 1 941 100 99 SER HB2 H 4.039 0.000 2 942 100 99 SER HB3 H 3.988 0.000 2 943 100 99 SER C C 173.979 0.000 1 944 100 99 SER CA C 58.611 0.000 1 945 100 99 SER CB C 64.052 0.018 1 946 100 99 SER N N 118.633 0.128 1 947 101 100 GLY H H 8.173 0.005 1 948 101 100 GLY HA2 H 3.888 0.017 2 949 101 100 GLY CA C 46.137 0.000 1 950 101 100 GLY N N 117.693 0.125 1 stop_ save_