data_17456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C chemical shift assignment of the THAP domain 1-81 from the cell growth suppressor human THAP11 protein ; _BMRB_accession_number 17456 _BMRB_flat_file_name bmr17456.str _Entry_type original _Submission_date 2011-02-11 _Accession_date 2011-02-11 _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 Durand Jade . . 2 Milon Alain . . 3 Gervais Virginie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 460 "13C chemical shifts" 342 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2012-09-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_NMR_assignments_of_the_THAP_domain_from_human_THAP11 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR studies of a new family of DNA binding proteins: the THAP proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23306615 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gervais Virginie . . 2 Campagne Sebastien . . 3 Durand Jade . . 4 Muller Isabelle . . 5 Milon Alain . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 56 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3 _Page_last 15 _Year 2013 _Details . loop_ _Keyword 'human THAP11' 'NMR structure' 'THAP zinc finger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'THAP domain of human THAP11' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'THAP domain of human THAP11' $THAP_domain 'ZINC ION' $ZN stop_ _System_molecular_weight 9112 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_THAP_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common THAP_domain _Molecular_mass . _Mol_thiol_state 'other bound and free' loop_ _Biological_function 'cell growth suppressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSPGFTCCVPGCYNNSHRDK ALHFYTFPKDAELRRLWLKN VSRAGVSGCFSTFQPTTGHR LCSVHFQGGRKTYTVRVPTI F ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 PRO 4 4 GLY 5 5 PHE 6 6 THR 7 7 CYS 8 8 CYS 9 9 VAL 10 10 PRO 11 11 GLY 12 12 CYS 13 13 TYR 14 14 ASN 15 15 ASN 16 16 SER 17 17 HIS 18 18 ARG 19 19 ASP 20 20 LYS 21 21 ALA 22 22 LEU 23 23 HIS 24 24 PHE 25 25 TYR 26 26 THR 27 27 PHE 28 28 PRO 29 29 LYS 30 30 ASP 31 31 ALA 32 32 GLU 33 33 LEU 34 34 ARG 35 35 ARG 36 36 LEU 37 37 TRP 38 38 LEU 39 39 LYS 40 40 ASN 41 41 VAL 42 42 SER 43 43 ARG 44 44 ALA 45 45 GLY 46 46 VAL 47 47 SER 48 48 GLY 49 49 CYS 50 50 PHE 51 51 SER 52 52 THR 53 53 PHE 54 54 GLN 55 55 PRO 56 56 THR 57 57 THR 58 58 GLY 59 59 HIS 60 60 ARG 61 61 LEU 62 62 CYS 63 63 SER 64 64 VAL 65 65 HIS 66 66 PHE 67 67 GLN 68 68 GLY 69 69 GLY 70 70 ARG 71 71 LYS 72 72 THR 73 73 TYR 74 74 THR 75 75 VAL 76 76 ARG 77 77 VAL 78 78 PRO 79 79 THR 80 80 ILE 81 81 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LAU "Solution Structure Of The Thap-Zinc Finger Domain 1-81 From The Cell Growth Suppressor Human Thap11 Protein" 100.00 81 100.00 100.00 3.34e-52 DBJ BAA95063 "unnamed protein product [Mus musculus]" 97.53 305 100.00 100.00 2.97e-55 DBJ BAE38498 "unnamed protein product [Mus musculus]" 97.53 305 100.00 100.00 2.97e-55 DBJ BAE41810 "unnamed protein product [Mus musculus]" 97.53 305 100.00 100.00 2.97e-55 DBJ BAF82056 "unnamed protein product [Homo sapiens]" 97.53 314 100.00 100.00 2.24e-55 GB AAH12182 "THAP domain containing 11 [Homo sapiens]" 97.53 313 100.00 100.00 2.38e-55 GB AAI38967 "THAP domain containing 11 [Mus musculus]" 97.53 305 100.00 100.00 2.97e-55 GB AAI38988 "THAP domain containing 11 [Mus musculus]" 97.53 305 100.00 100.00 2.97e-55 GB AAI42470 "THAP11 protein [Bos taurus]" 97.53 303 100.00 100.00 1.11e-54 GB ABM83526 "THAP domain containing 11 [synthetic construct]" 97.53 313 100.00 100.00 2.38e-55 REF NP_001098464 "THAP domain-containing protein 11 [Bos taurus]" 97.53 303 100.00 100.00 1.11e-54 REF NP_001100892 "THAP domain-containing protein 11 [Rattus norvegicus]" 97.53 308 100.00 100.00 2.18e-55 REF NP_001233111 "THAP domain-containing protein 11 [Sus scrofa]" 97.53 309 100.00 100.00 3.36e-54 REF NP_065190 "THAP domain-containing protein 11 [Homo sapiens]" 97.53 314 100.00 100.00 2.24e-55 REF NP_067488 "THAP domain-containing protein 11 [Mus musculus]" 97.53 305 100.00 100.00 2.97e-55 SP A5PKF5 "RecName: Full=THAP domain-containing protein 11 [Bos taurus]" 97.53 303 100.00 100.00 1.11e-54 SP Q96EK4 "RecName: Full=THAP domain-containing protein 11" 97.53 314 100.00 100.00 2.24e-55 SP Q9JJD0 "RecName: Full=THAP domain-containing protein 11; AltName: Full=Ronin" 97.53 305 100.00 100.00 2.97e-55 TPG DAA20120 "TPA: THAP domain containing 11 [Bos taurus]" 97.53 303 100.00 100.00 1.11e-54 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 11 13:48:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $THAP_domain human 9606 Eukaryota Metazoa Homo sapiens 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 $THAP_domain 'recombinant technology' 'Escherichia coli' Escherichia coli . pGEX-4T2 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 $THAP_domain 0,5 mM '[U-99% 13C; U-99% 15N]' Tris-HCl 50 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $THAP_domain 0,7 mM 'natural abundance' Tris-HCl 50 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $THAP_domain 0,7 mM '[U-99% 15N]' Tris-HCl 50 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' processing 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 950 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHB_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D H(CCO)NH' '3D C(CO)NH' '3D HNHB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'THAP domain of human THAP11' _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 3 3 PRO HA H 4.296 0.020 1 2 3 3 PRO HB2 H 2.086 0.020 2 3 3 3 PRO HB3 H 1.652 0.020 2 4 3 3 PRO HG2 H 1.866 0.020 2 5 3 3 PRO HG3 H 1.800 0.020 2 6 3 3 PRO HD2 H 3.706 0.020 2 7 3 3 PRO HD3 H 3.574 0.020 2 8 3 3 PRO C C 171.755 0.3 1 9 3 3 PRO CA C 58.255 0.3 1 10 3 3 PRO CB C 27.018 0.3 1 11 3 3 PRO CG C 22.113 0.3 1 12 3 3 PRO CD C 45.685 0.3 1 13 4 4 GLY H H 7.870 0.020 1 14 4 4 GLY HA2 H 3.349 0.020 2 15 4 4 GLY HA3 H 3.219 0.020 2 16 4 4 GLY C C 167.958 0.3 1 17 4 4 GLY CA C 39.345 0.3 1 18 4 4 GLY N N 103.564 0.3 1 19 5 5 PHE H H 8.096 0.020 1 20 5 5 PHE HA H 4.868 0.020 1 21 5 5 PHE HB2 H 2.653 0.020 1 22 5 5 PHE HB3 H 1.728 0.020 1 23 5 5 PHE HD1 H 7.045 0.020 3 24 5 5 PHE HD2 H 7.045 0.020 3 25 5 5 PHE HE1 H 7.287 0.020 3 26 5 5 PHE HE2 H 7.287 0.020 3 27 5 5 PHE HZ H 7.147 0.020 1 28 5 5 PHE CA C 50.469 0.3 1 29 5 5 PHE CB C 36.478 0.3 1 30 5 5 PHE CD1 C 126.580 0.3 3 31 5 5 PHE CD2 C 126.580 0.3 3 32 5 5 PHE CE1 C 126.876 0.3 3 33 5 5 PHE CE2 C 126.876 0.3 3 34 5 5 PHE CZ C 124.256 0.3 1 35 5 5 PHE N N 115.076 0.3 1 36 6 6 THR H H 8.640 0.020 1 37 6 6 THR HA H 4.818 0.020 1 38 6 6 THR HB H 4.134 0.020 1 39 6 6 THR HG2 H 1.327 0.020 1 40 6 6 THR CA C 55.957 0.3 1 41 6 6 THR CB C 65.891 0.3 1 42 6 6 THR CG2 C 16.260 0.3 1 43 6 6 THR N N 112.643 0.3 1 44 7 7 CYS H H 9.060 0.020 1 45 7 7 CYS HA H 4.604 0.020 1 46 7 7 CYS HB2 H 3.188 0.020 1 47 7 7 CYS HB3 H 2.932 0.020 1 48 7 7 CYS CA C 56.099 0.3 1 49 7 7 CYS CB C 25.726 0.3 1 50 8 8 CYS H H 8.992 0.020 1 51 8 8 CYS HA H 4.850 0.020 1 52 8 8 CYS HB2 H 3.502 0.020 1 53 8 8 CYS HB3 H 3.179 0.020 1 54 8 8 CYS C C 169.640 0.3 1 55 8 8 CYS CA C 53.178 0.3 1 56 8 8 CYS CB C 23.953 0.3 1 57 9 9 VAL H H 8.979 0.020 1 58 9 9 VAL HA H 3.675 0.020 1 59 9 9 VAL HB H 2.331 0.020 1 60 9 9 VAL HG1 H 0.589 0.020 1 61 9 9 VAL HG2 H 0.802 0.020 1 62 9 9 VAL CA C 57.360 0.3 1 63 9 9 VAL CB C 26.932 0.3 1 64 9 9 VAL CG1 C 19.749 0.3 1 65 9 9 VAL CG2 C 15.781 0.3 1 66 9 9 VAL N N 125.631 0.3 1 67 10 10 PRO HA H 4.141 0.020 1 68 10 10 PRO HB2 H 2.132 0.020 1 69 10 10 PRO HB3 H 1.691 0.020 1 70 10 10 PRO HG2 H 1.881 0.020 2 71 10 10 PRO HG3 H 1.783 0.020 2 72 10 10 PRO HD2 H 3.810 0.020 2 73 10 10 PRO HD3 H 3.203 0.020 2 74 10 10 PRO CA C 59.074 0.3 1 75 10 10 PRO CB C 26.608 0.3 1 76 10 10 PRO CG C 22.464 0.3 1 77 10 10 PRO CD C 46.181 0.3 1 78 11 11 GLY H H 8.536 0.020 1 79 11 11 GLY HA2 H 4.120 0.020 2 80 11 11 GLY HA3 H 3.428 0.020 2 81 11 11 GLY C C 170.116 0.3 1 82 11 11 GLY CA C 40.181 0.3 1 83 11 11 GLY N N 106.531 0.3 1 84 12 12 CYS H H 8.389 0.020 1 85 12 12 CYS HA H 4.534 0.020 1 86 12 12 CYS HB2 H 2.987 0.020 2 87 12 12 CYS HB3 H 2.949 0.020 2 88 12 12 CYS CA C 52.311 0.3 1 89 12 12 CYS CB C 29.794 0.3 1 90 12 12 CYS N N 117.673 0.3 1 91 13 13 TYR H H 8.600 0.020 1 92 13 13 TYR HA H 4.209 0.020 1 93 13 13 TYR HB2 H 1.596 0.020 1 94 13 13 TYR HB3 H 1.442 0.020 1 95 13 13 TYR CA C 51.393 0.3 1 96 13 13 TYR CB C 38.140 0.3 1 97 13 13 TYR N N 126.755 0.3 1 98 14 14 ASN H H 8.569 0.020 1 99 14 14 ASN HA H 5.012 0.020 1 100 14 14 ASN HB2 H 2.621 0.020 1 101 14 14 ASN HB3 H 3.239 0.020 1 102 14 14 ASN HD21 H 8.318 0.020 1 103 14 14 ASN HD22 H 6.946 0.020 1 104 14 14 ASN C C 170.449 0.3 1 105 14 14 ASN CA C 49.288 0.3 1 106 14 14 ASN CB C 32.887 0.3 1 107 14 14 ASN N N 119.707 0.3 1 108 14 14 ASN ND2 N 114.592 0.3 1 109 15 15 ASN H H 9.678 0.020 1 110 15 15 ASN HA H 5.530 0.020 1 111 15 15 ASN HB2 H 2.725 0.020 1 112 15 15 ASN HB3 H 2.960 0.020 1 113 15 15 ASN HD21 H 7.556 0.020 1 114 15 15 ASN HD22 H 7.029 0.020 1 115 15 15 ASN C C 170.150 0.3 1 116 15 15 ASN CA C 48.018 0.3 1 117 15 15 ASN CB C 38.462 0.3 1 118 15 15 ASN N N 115.089 0.3 1 119 15 15 ASN ND2 N 111.830 0.3 1 120 16 16 SER H H 8.590 0.020 1 121 16 16 SER HA H 3.903 0.020 1 122 16 16 SER HB2 H 2.928 0.020 1 123 16 16 SER HB3 H 2.947 0.020 1 124 16 16 SER C C 169.950 0.3 1 125 16 16 SER CA C 55.927 0.3 1 126 16 16 SER CB C 57.851 0.3 1 127 16 16 SER N N 114.015 0.3 1 128 17 17 HIS H H 8.063 0.020 1 129 17 17 HIS HA H 4.469 0.020 1 130 17 17 HIS HB2 H 3.072 0.020 1 131 17 17 HIS HB3 H 2.990 0.020 1 132 17 17 HIS HD2 H 6.829 0.020 1 133 17 17 HIS HE1 H 7.655 0.020 1 134 17 17 HIS C C 171.412 0.3 1 135 17 17 HIS CA C 53.275 0.3 1 136 17 17 HIS CB C 25.804 0.3 1 137 17 17 HIS CD2 C 113.970 0.3 1 138 17 17 HIS CE1 C 133.855 0.3 1 139 17 17 HIS N N 117.910 0.3 1 140 18 18 ARG H H 7.985 0.020 1 141 18 18 ARG HA H 4.141 0.020 1 142 18 18 ARG HB2 H 1.904 0.020 2 143 18 18 ARG HB3 H 1.877 0.020 2 144 18 18 ARG HG2 H 1.572 0.020 2 145 18 18 ARG HG3 H 1.516 0.020 2 146 18 18 ARG HD2 H 3.343 0.020 2 147 18 18 ARG HD3 H 3.315 0.020 2 148 18 18 ARG C C 172.021 0.3 1 149 18 18 ARG CA C 52.834 0.3 1 150 18 18 ARG CB C 27.660 0.3 1 151 18 18 ARG CG C 22.563 0.3 1 152 18 18 ARG CD C 38.692 0.3 1 153 18 18 ARG N N 114.946 0.3 1 154 19 19 ASP H H 8.542 0.020 1 155 19 19 ASP HA H 4.969 0.020 1 156 19 19 ASP HB2 H 2.518 0.020 1 157 19 19 ASP HB3 H 2.953 0.020 1 158 19 19 ASP C C 171.351 0.3 1 159 19 19 ASP CA C 48.420 0.3 1 160 19 19 ASP CB C 36.012 0.3 1 161 19 19 ASP N N 116.589 0.3 1 162 20 20 LYS H H 7.647 0.020 1 163 20 20 LYS HA H 4.092 0.020 1 164 20 20 LYS HB2 H 1.888 0.020 1 165 20 20 LYS HB3 H 1.779 0.020 1 166 20 20 LYS HG2 H 1.476 0.020 2 167 20 20 LYS HG3 H 1.424 0.020 2 168 20 20 LYS HD2 H 1.706 0.020 2 169 20 20 LYS HD3 H 1.655 0.020 2 170 20 20 LYS HE2 H 2.963 0.020 2 171 20 20 LYS HE3 H 3.031 0.020 2 172 20 20 LYS C C 172.287 0.3 1 173 20 20 LYS CA C 54.257 0.3 1 174 20 20 LYS CB C 27.688 0.3 1 175 20 20 LYS CG C 20.007 0.3 1 176 20 20 LYS CD C 23.991 0.3 1 177 20 20 LYS CE C 37.151 0.3 1 178 20 20 LYS N N 115.022 0.3 1 179 21 21 ALA H H 8.464 0.020 1 180 21 21 ALA HA H 4.348 0.020 1 181 21 21 ALA HB H 1.343 0.020 1 182 21 21 ALA C C 173.371 0.3 1 183 21 21 ALA CA C 47.090 0.3 1 184 21 21 ALA CB C 14.073 0.3 1 185 21 21 ALA N N 115.281 0.3 1 186 22 22 LEU H H 7.066 0.020 1 187 22 22 LEU HA H 3.976 0.020 1 188 22 22 LEU HB2 H 1.009 0.020 1 189 22 22 LEU HB3 H 1.732 0.020 1 190 22 22 LEU HG H 1.516 0.020 1 191 22 22 LEU HD1 H 0.637 0.020 1 192 22 22 LEU HD2 H 0.845 0.020 1 193 22 22 LEU C C 170.947 0.3 1 194 22 22 LEU CA C 49.122 0.3 1 195 22 22 LEU CB C 37.963 0.3 1 196 22 22 LEU CG C 22.119 0.3 1 197 22 22 LEU CD1 C 17.027 0.3 1 198 22 22 LEU CD2 C 22.156 0.3 1 199 22 22 LEU N N 113.217 0.3 1 200 23 23 HIS H H 7.902 0.020 1 201 23 23 HIS HA H 4.736 0.020 1 202 23 23 HIS HB2 H 2.378 0.020 1 203 23 23 HIS HB3 H 2.507 0.020 1 204 23 23 HIS HE1 H 7.774 0.020 1 205 23 23 HIS C C 168.323 0.3 1 206 23 23 HIS CA C 49.093 0.3 1 207 23 23 HIS CB C 27.962 0.3 1 208 23 23 HIS CE1 C 134.088 0.3 1 209 23 23 HIS N N 114.791 0.3 1 210 24 24 PHE H H 8.373 0.020 1 211 24 24 PHE HA H 4.398 0.020 1 212 24 24 PHE HB2 H 2.678 0.020 2 213 24 24 PHE HB3 H 2.202 0.020 2 214 24 24 PHE HD1 H 6.844 0.020 3 215 24 24 PHE HD2 H 6.844 0.020 3 216 24 24 PHE HE1 H 7.069 0.020 3 217 24 24 PHE HE2 H 7.069 0.020 3 218 24 24 PHE HZ H 6.750 0.020 1 219 24 24 PHE C C 170.283 0.3 1 220 24 24 PHE CA C 52.101 0.3 1 221 24 24 PHE CB C 36.348 0.3 1 222 24 24 PHE CD1 C 125.915 0.3 3 223 24 24 PHE CD2 C 125.915 0.3 3 224 24 24 PHE CE1 C 126.843 0.3 3 225 24 24 PHE CE2 C 126.843 0.3 3 226 24 24 PHE CZ C 123.676 0.3 1 227 24 24 PHE N N 114.253 0.3 1 228 25 25 TYR H H 9.066 0.020 1 229 25 25 TYR HA H 5.091 0.020 1 230 25 25 TYR HB2 H 3.568 0.020 1 231 25 25 TYR HB3 H 2.909 0.020 1 232 25 25 TYR HD1 H 7.025 0.020 3 233 25 25 TYR HD2 H 7.025 0.020 3 234 25 25 TYR HE1 H 6.243 0.020 3 235 25 25 TYR HE2 H 6.243 0.020 3 236 25 25 TYR C C 172.065 0.3 1 237 25 25 TYR CA C 51.810 0.3 1 238 25 25 TYR CB C 36.149 0.3 1 239 25 25 TYR CD1 C 128.275 0.3 3 240 25 25 TYR CD2 C 128.275 0.3 3 241 25 25 TYR CE1 C 113.432 0.3 3 242 25 25 TYR CE2 C 113.432 0.3 3 243 25 25 TYR N N 120.694 0.3 1 244 26 26 THR H H 8.321 0.020 1 245 26 26 THR HA H 4.739 0.020 1 246 26 26 THR HB H 4.527 0.020 1 247 26 26 THR HG2 H 1.273 0.020 1 248 26 26 THR C C 169.718 0.3 1 249 26 26 THR CA C 55.832 0.3 1 250 26 26 THR CB C 65.109 0.3 1 251 26 26 THR CG2 C 17.183 0.3 1 252 26 26 THR N N 108.139 0.3 1 253 27 27 PHE H H 9.151 0.020 1 254 27 27 PHE HA H 4.023 0.020 1 255 27 27 PHE HB2 H 2.405 0.020 1 256 27 27 PHE HB3 H 3.088 0.020 1 257 27 27 PHE HD1 H 7.427 0.020 3 258 27 27 PHE HD2 H 7.427 0.020 3 259 27 27 PHE HE1 H 7.408 0.020 3 260 27 27 PHE HE2 H 7.408 0.020 3 261 27 27 PHE HZ H 7.274 0.020 1 262 27 27 PHE CA C 52.275 0.3 1 263 27 27 PHE CB C 33.071 0.3 1 264 27 27 PHE CD1 C 126.532 0.3 3 265 27 27 PHE CD2 C 126.532 0.3 3 266 27 27 PHE CE1 C 127.506 0.3 3 267 27 27 PHE CE2 C 127.506 0.3 3 268 27 27 PHE CZ C 125.267 0.3 1 269 27 27 PHE N N 116.042 0.3 1 270 28 28 PRO HA H 4.086 0.020 1 271 28 28 PRO HB2 H 2.207 0.020 2 272 28 28 PRO HB3 H 1.520 0.020 2 273 28 28 PRO HG2 H 0.887 0.020 2 274 28 28 PRO HG3 H 0.650 0.020 2 275 28 28 PRO HD2 H 2.128 0.020 2 276 28 28 PRO HD3 H 1.295 0.020 2 277 28 28 PRO CA C 57.639 0.3 1 278 28 28 PRO CB C 27.566 0.3 1 279 28 28 PRO CG C 22.070 0.3 1 280 28 28 PRO CD C 44.595 0.3 1 281 29 29 LYS HA H 4.039 0.020 1 282 29 29 LYS HB2 H 1.790 0.020 2 283 29 29 LYS HB3 H 1.718 0.020 2 284 29 29 LYS HG2 H 1.472 0.020 2 285 29 29 LYS HG3 H 1.436 0.020 2 286 29 29 LYS C C 172.663 0.3 1 287 29 29 LYS CA C 52.734 0.3 1 288 29 29 LYS CB C 27.820 0.3 1 289 29 29 LYS CG C 20.213 0.3 1 290 29 29 LYS CD C 23.909 0.3 1 291 29 29 LYS CE C 37.096 0.3 1 292 30 30 ASP H H 7.568 0.020 1 293 30 30 ASP HA H 4.346 0.020 1 294 30 30 ASP HB2 H 2.659 0.020 1 295 30 30 ASP HB3 H 2.525 0.020 1 296 30 30 ASP C C 171.246 0.3 1 297 30 30 ASP CA C 49.645 0.3 1 298 30 30 ASP CB C 37.966 0.3 1 299 30 30 ASP N N 116.236 0.3 1 300 31 31 ALA H H 8.763 0.020 1 301 31 31 ALA HA H 3.814 0.020 1 302 31 31 ALA HB H 1.456 0.020 1 303 31 31 ALA C C 175.254 0.3 1 304 31 31 ALA CA C 50.879 0.3 1 305 31 31 ALA CB C 13.959 0.3 1 306 31 31 ALA N N 125.611 0.3 1 307 32 32 GLU H H 8.174 0.020 1 308 32 32 GLU HA H 4.199 0.020 1 309 32 32 GLU HB2 H 2.092 0.020 1 310 32 32 GLU HB3 H 2.050 0.020 1 311 32 32 GLU HG2 H 2.288 0.020 2 312 32 32 GLU HG3 H 2.273 0.020 2 313 32 32 GLU C C 174.080 0.3 1 314 32 32 GLU CA C 54.175 0.3 1 315 32 32 GLU CB C 23.896 0.3 1 316 32 32 GLU CG C 30.839 0.3 1 317 32 32 GLU N N 114.737 0.3 1 318 33 33 LEU H H 8.311 0.020 1 319 33 33 LEU HA H 4.210 0.020 1 320 33 33 LEU HB2 H 1.623 0.020 2 321 33 33 LEU HB3 H 1.441 0.020 2 322 33 33 LEU HG H 1.649 0.020 1 323 33 33 LEU HD1 H 1.079 0.020 1 324 33 33 LEU HD2 H 0.968 0.020 1 325 33 33 LEU C C 174.169 0.3 1 326 33 33 LEU CA C 51.779 0.3 1 327 33 33 LEU CB C 36.840 0.3 1 328 33 33 LEU CG C 22.115 0.3 1 329 33 33 LEU CD1 C 19.504 0.3 1 330 33 33 LEU CD2 C 19.709 0.3 1 331 33 33 LEU N N 117.709 0.3 1 332 34 34 ARG H H 8.655 0.020 1 333 34 34 ARG HA H 3.466 0.020 1 334 34 34 ARG HB2 H 1.902 0.020 1 335 34 34 ARG HB3 H 1.801 0.020 1 336 34 34 ARG HG2 H 1.450 0.020 2 337 34 34 ARG HG3 H 1.437 0.020 2 338 34 34 ARG HD2 H 3.170 0.020 2 339 34 34 ARG HD3 H 3.122 0.020 2 340 34 34 ARG C C 173.017 0.3 1 341 34 34 ARG CA C 55.958 0.3 1 342 34 34 ARG CB C 24.988 0.3 1 343 34 34 ARG CG C 23.741 0.3 1 344 34 34 ARG CD C 38.692 0.3 1 345 34 34 ARG N N 114.665 0.3 1 346 35 35 ARG H H 7.882 0.020 1 347 35 35 ARG HA H 4.019 0.020 1 348 35 35 ARG HB2 H 2.061 0.020 2 349 35 35 ARG HB3 H 2.025 0.020 2 350 35 35 ARG HG2 H 1.806 0.020 2 351 35 35 ARG HG3 H 1.566 0.020 2 352 35 35 ARG HD2 H 3.267 0.020 2 353 35 35 ARG HD3 H 3.213 0.020 2 354 35 35 ARG C C 174.412 0.3 1 355 35 35 ARG CA C 55.091 0.3 1 356 35 35 ARG CB C 25.252 0.3 1 357 35 35 ARG CG C 23.153 0.3 1 358 35 35 ARG CD C 38.356 0.3 1 359 35 35 ARG N N 114.258 0.3 1 360 36 36 LEU H H 7.854 0.020 1 361 36 36 LEU HA H 4.207 0.020 1 362 36 36 LEU HB2 H 2.214 0.020 2 363 36 36 LEU HB3 H 1.734 0.020 2 364 36 36 LEU HG H 1.948 0.020 1 365 36 36 LEU HD1 H 1.001 0.020 1 366 36 36 LEU HD2 H 0.933 0.020 1 367 36 36 LEU C C 175.021 0.3 1 368 36 36 LEU CA C 52.805 0.3 1 369 36 36 LEU CB C 37.024 0.3 1 370 36 36 LEU CG C 22.141 0.3 1 371 36 36 LEU CD1 C 20.067 0.3 1 372 36 36 LEU CD2 C 18.356 0.3 1 373 36 36 LEU N N 116.479 0.3 1 374 37 37 TRP H H 8.925 0.020 1 375 37 37 TRP HA H 4.123 0.020 1 376 37 37 TRP HB2 H 3.643 0.020 2 377 37 37 TRP HB3 H 3.131 0.020 2 378 37 37 TRP HD1 H 7.433 0.020 1 379 37 37 TRP HE1 H 10.532 0.020 1 380 37 37 TRP HE3 H 6.485 0.020 1 381 37 37 TRP HZ2 H 7.346 0.020 1 382 37 37 TRP HZ3 H 6.546 0.020 1 383 37 37 TRP HH2 H 6.979 0.020 1 384 37 37 TRP C C 173.427 0.3 1 385 37 37 TRP CA C 57.596 0.3 1 386 37 37 TRP CB C 24.001 0.3 1 387 37 37 TRP CD1 C 120.124 0.3 1 388 37 37 TRP CE3 C 115.814 0.3 1 389 37 37 TRP CZ2 C 109.526 0.3 1 390 37 37 TRP CZ3 C 118.200 0.3 1 391 37 37 TRP CH2 C 120.710 0.3 1 392 37 37 TRP N N 115.964 0.3 1 393 37 37 TRP NE1 N 124.703 0.3 1 394 38 38 LEU H H 8.653 0.020 1 395 38 38 LEU HA H 4.100 0.020 1 396 38 38 LEU HB2 H 1.949 0.020 1 397 38 38 LEU HB3 H 1.660 0.020 1 398 38 38 LEU HG H 1.902 0.020 1 399 38 38 LEU HD1 H 0.790 0.020 1 400 38 38 LEU HD2 H 0.861 0.020 1 401 38 38 LEU C C 174.623 0.3 1 402 38 38 LEU CA C 53.431 0.3 1 403 38 38 LEU CB C 36.632 0.3 1 404 38 38 LEU CG C 22.397 0.3 1 405 38 38 LEU CD1 C 18.759 0.3 1 406 38 38 LEU CD2 C 20.531 0.3 1 407 38 38 LEU N N 113.757 0.3 1 408 39 39 LYS H H 8.442 0.020 1 409 39 39 LYS HA H 3.996 0.020 1 410 39 39 LYS HB2 H 1.985 0.020 2 411 39 39 LYS HB3 H 1.958 0.020 2 412 39 39 LYS HG2 H 1.489 0.020 2 413 39 39 LYS HG3 H 1.411 0.020 2 414 39 39 LYS HD2 H 1.677 0.020 2 415 39 39 LYS HD3 H 1.644 0.020 2 416 39 39 LYS HE2 H 2.969 0.020 2 417 39 39 LYS HE3 H 2.916 0.020 2 418 39 39 LYS C C 173.792 0.3 1 419 39 39 LYS CA C 54.307 0.3 1 420 39 39 LYS CB C 27.273 0.3 1 421 39 39 LYS CG C 19.793 0.3 1 422 39 39 LYS CD C 24.831 0.3 1 423 39 39 LYS N N 117.486 0.3 1 424 40 40 ASN H H 7.700 0.020 1 425 40 40 ASN HA H 4.336 0.020 1 426 40 40 ASN HB2 H 2.754 0.020 2 427 40 40 ASN HB3 H 2.735 0.020 2 428 40 40 ASN HD21 H 7.399 0.020 1 429 40 40 ASN HD22 H 7.144 0.020 1 430 40 40 ASN C C 172.253 0.3 1 431 40 40 ASN CA C 50.450 0.3 1 432 40 40 ASN CB C 32.433 0.3 1 433 40 40 ASN N N 114.729 0.3 1 434 40 40 ASN ND2 N 105.500 0.3 1 435 41 41 VAL H H 8.200 0.020 1 436 41 41 VAL HA H 2.710 0.020 1 437 41 41 VAL HB H 1.915 0.020 1 438 41 41 VAL HG1 H 0.923 0.020 1 439 41 41 VAL HG2 H 0.542 0.020 1 440 41 41 VAL C C 172.114 0.3 1 441 41 41 VAL CA C 60.204 0.3 1 442 41 41 VAL CB C 27.158 0.3 1 443 41 41 VAL CG1 C 18.098 0.3 1 444 41 41 VAL CG2 C 16.954 0.3 1 445 41 41 VAL N N 114.568 0.3 1 446 42 42 SER H H 7.812 0.020 1 447 42 42 SER HA H 4.101 0.020 1 448 42 42 SER HB2 H 3.960 0.020 2 449 42 42 SER HB3 H 3.941 0.020 2 450 42 42 SER C C 170.460 0.3 1 451 42 42 SER CA C 55.713 0.3 1 452 42 42 SER CB C 58.458 0.3 1 453 42 42 SER N N 109.724 0.3 1 454 43 43 ARG H H 7.324 0.020 1 455 43 43 ARG HA H 4.126 0.020 1 456 43 43 ARG HB2 H 1.913 0.020 2 457 43 43 ARG HB3 H 1.711 0.020 2 458 43 43 ARG HG2 H 1.658 0.020 2 459 43 43 ARG HG3 H 1.577 0.020 2 460 43 43 ARG HD2 H 3.128 0.020 2 461 43 43 ARG HD3 H 3.107 0.020 2 462 43 43 ARG C C 171.512 0.3 1 463 43 43 ARG CA C 51.894 0.3 1 464 43 43 ARG CB C 25.021 0.3 1 465 43 43 ARG CG C 21.595 0.3 1 466 43 43 ARG CD C 38.440 0.3 1 467 43 43 ARG N N 115.998 0.3 1 468 44 44 ALA H H 7.450 0.020 1 469 44 44 ALA HA H 4.103 0.020 1 470 44 44 ALA HB H 1.133 0.020 1 471 44 44 ALA C C 173.003 0.3 1 472 44 44 ALA CA C 47.830 0.3 1 473 44 44 ALA CB C 14.379 0.3 1 474 44 44 ALA N N 118.089 0.3 1 475 45 45 GLY H H 7.960 0.020 1 476 45 45 GLY HA2 H 3.913 0.020 2 477 45 45 GLY HA3 H 3.849 0.020 2 478 45 45 GLY C C 169.430 0.3 1 479 45 45 GLY CA C 40.416 0.3 1 480 45 45 GLY N N 102.813 0.3 1 481 46 46 VAL H H 7.949 0.020 1 482 46 46 VAL HA H 4.105 0.020 1 483 46 46 VAL HB H 2.108 0.020 1 484 46 46 VAL HG1 H 0.902 0.020 2 485 46 46 VAL HG2 H 0.904 0.020 2 486 46 46 VAL C C 171.855 0.3 1 487 46 46 VAL CA C 57.893 0.3 1 488 46 46 VAL CB C 27.282 0.3 1 489 46 46 VAL CG1 C 16.600 0.3 2 490 46 46 VAL CG2 C 16.051 0.3 2 491 46 46 VAL N N 114.900 0.3 1 492 47 47 SER H H 8.411 0.020 1 493 47 47 SER HA H 4.381 0.020 1 494 47 47 SER HB2 H 3.908 0.020 2 495 47 47 SER HB3 H 3.871 0.020 2 496 47 47 SER C C 170.207 0.3 1 497 47 47 SER CA C 54.091 0.3 1 498 47 47 SER CB C 58.956 0.3 1 499 47 47 SER N N 114.467 0.3 1 500 48 48 GLY H H 8.343 0.020 1 501 48 48 GLY HA2 H 3.923 0.020 2 502 48 48 GLY HA3 H 4.002 0.020 2 503 48 48 GLY C C 167.958 0.3 1 504 48 48 GLY CA C 40.326 0.3 1 505 48 48 GLY N N 106.726 0.3 1 506 49 49 CYS H H 8.105 0.020 1 507 49 49 CYS HA H 4.400 0.020 1 508 49 49 CYS HB2 H 2.829 0.020 2 509 49 49 CYS HB3 H 2.806 0.020 2 510 49 49 CYS C C 169.729 0.3 1 511 49 49 CYS CA C 53.844 0.3 1 512 49 49 CYS CB C 22.789 0.3 1 513 49 49 CYS N N 114.545 0.3 1 514 50 50 PHE H H 8.444 0.020 1 515 50 50 PHE HA H 4.652 0.020 1 516 50 50 PHE HB2 H 3.151 0.020 2 517 50 50 PHE HB3 H 2.980 0.020 2 518 50 50 PHE HD1 H 7.134 0.020 3 519 50 50 PHE HD2 H 7.134 0.020 3 520 50 50 PHE C C 171.102 0.3 1 521 50 50 PHE CA C 53.077 0.3 1 522 50 50 PHE CB C 34.505 0.3 1 523 50 50 PHE CD1 C 126.842 0.3 3 524 50 50 PHE CD2 C 126.842 0.3 3 525 50 50 PHE N N 118.540 0.3 1 526 51 51 SER H H 8.156 0.020 1 527 51 51 SER HA H 4.392 0.020 1 528 51 51 SER HB2 H 3.891 0.020 2 529 51 51 SER HB3 H 3.874 0.020 2 530 51 51 SER C C 169.947 0.3 1 531 51 51 SER CA C 54.421 0.3 1 532 51 51 SER CB C 58.190 0.3 1 533 51 51 SER N N 112.478 0.3 1 534 52 52 THR H H 7.986 0.020 1 535 52 52 THR HA H 4.292 0.020 1 536 52 52 THR HB H 4.231 0.020 1 537 52 52 THR HG2 H 1.129 0.020 1 538 52 52 THR C C 169.142 0.3 1 539 52 52 THR CA C 57.140 0.3 1 540 52 52 THR CB C 64.488 0.3 1 541 52 52 THR CG2 C 16.769 0.3 1 542 52 52 THR N N 110.333 0.3 1 543 53 53 PHE H H 7.959 0.020 1 544 53 53 PHE HA H 4.408 0.020 1 545 53 53 PHE HB2 H 2.895 0.020 2 546 53 53 PHE HB3 H 2.704 0.020 2 547 53 53 PHE HD1 H 6.930 0.020 3 548 53 53 PHE HD2 H 6.930 0.020 3 549 53 53 PHE HE1 H 6.740 0.020 3 550 53 53 PHE HE2 H 6.740 0.020 3 551 53 53 PHE HZ H 6.311 0.020 1 552 53 53 PHE C C 169.297 0.3 1 553 53 53 PHE CA C 53.008 0.3 1 554 53 53 PHE CB C 34.703 0.3 1 555 53 53 PHE CD1 C 126.724 0.3 3 556 53 53 PHE CD2 C 126.724 0.3 3 557 53 53 PHE CE1 C 126.698 0.3 3 558 53 53 PHE CE2 C 126.698 0.3 3 559 53 53 PHE CZ C 122.078 0.3 1 560 53 53 PHE N N 120.210 0.3 1 561 54 54 GLN H H 7.824 0.020 1 562 54 54 GLN HA H 4.452 0.020 1 563 54 54 GLN HB2 H 1.819 0.020 1 564 54 54 GLN HB3 H 1.697 0.020 1 565 54 54 GLN HG2 H 2.160 0.020 2 566 54 54 GLN HG3 H 2.140 0.020 2 567 54 54 GLN HE21 H 7.373 0.020 1 568 54 54 GLN HE22 H 6.733 0.020 1 569 54 54 GLN CA C 46.896 0.3 1 570 54 54 GLN CB C 24.629 0.3 1 571 54 54 GLN CG C 28.220 0.3 1 572 54 54 GLN N N 121.621 0.3 1 573 54 54 GLN NE2 N 108.409 0.3 1 574 55 55 PRO HA H 4.146 0.020 1 575 55 55 PRO HB2 H 1.611 0.020 2 576 55 55 PRO HB3 H 1.516 0.020 2 577 55 55 PRO HG2 H 1.114 0.020 2 578 55 55 PRO HG3 H 1.064 0.020 2 579 55 55 PRO HD2 H 3.395 0.020 2 580 55 55 PRO HD3 H 2.970 0.020 2 581 55 55 PRO C C 172.198 0.3 1 582 55 55 PRO CA C 57.447 0.3 1 583 55 55 PRO CB C 26.985 0.3 1 584 55 55 PRO CG C 21.715 0.3 1 585 55 55 PRO CD C 45.213 0.3 1 586 56 56 THR HA H 4.185 0.020 1 587 56 56 THR HB H 4.293 0.020 1 588 56 56 THR HG2 H 1.289 0.020 1 589 56 56 THR CA C 59.525 0.3 1 590 56 56 THR CB C 64.091 0.3 1 591 56 56 THR CG2 C 16.686 0.3 1 592 57 57 THR H H 8.450 0.020 1 593 57 57 THR HA H 4.604 0.020 1 594 57 57 THR HB H 4.354 0.020 1 595 57 57 THR HG2 H 1.149 0.020 1 596 57 57 THR CA C 55.743 0.3 1 597 57 57 THR CB C 66.564 0.3 1 598 57 57 THR CG2 C 16.605 0.3 1 599 57 57 THR N N 105.615 0.3 1 600 58 58 GLY HA2 H 4.119 0.020 2 601 58 58 GLY HA3 H 3.807 0.020 2 602 58 58 GLY C C 169.696 0.3 1 603 58 58 GLY CA C 40.200 0.3 1 604 59 59 HIS H H 7.659 0.020 1 605 59 59 HIS HA H 4.806 0.020 1 606 59 59 HIS HB2 H 3.436 0.020 2 607 59 59 HIS HB3 H 3.328 0.020 2 608 59 59 HIS HD2 H 7.171 0.020 1 609 59 59 HIS HE1 H 7.774 0.020 1 610 59 59 HIS C C 171.345 0.3 1 611 59 59 HIS CA C 52.814 0.3 1 612 59 59 HIS CB C 28.018 0.3 1 613 59 59 HIS CD2 C 112.435 0.3 1 614 59 59 HIS CE1 C 128.421 0.3 1 615 59 59 HIS N N 116.743 0.3 1 616 60 60 ARG H H 9.427 0.020 1 617 60 60 ARG HA H 5.415 0.020 1 618 60 60 ARG HB2 H 1.512 0.020 1 619 60 60 ARG HB3 H 1.849 0.020 1 620 60 60 ARG HG2 H 1.351 0.020 2 621 60 60 ARG HG3 H 1.263 0.020 2 622 60 60 ARG HD2 H 2.220 0.020 2 623 60 60 ARG HD3 H 2.669 0.020 2 624 60 60 ARG C C 169.441 0.3 1 625 60 60 ARG CA C 48.686 0.3 1 626 60 60 ARG CB C 30.840 0.3 1 627 60 60 ARG CG C 22.451 0.3 1 628 60 60 ARG CD C 38.020 0.3 1 629 60 60 ARG N N 116.292 0.3 1 630 61 61 LEU H H 9.343 0.020 1 631 61 61 LEU HA H 5.703 0.020 1 632 61 61 LEU HB2 H 1.601 0.020 1 633 61 61 LEU HB3 H 1.889 0.020 1 634 61 61 LEU HG H 1.810 0.020 1 635 61 61 LEU HD1 H 0.632 0.020 1 636 61 61 LEU HD2 H 0.694 0.020 1 637 61 61 LEU C C 171.423 0.3 1 638 61 61 LEU CA C 49.327 0.3 1 639 61 61 LEU CB C 41.722 0.3 1 640 61 61 LEU CG C 23.059 0.3 1 641 61 61 LEU CD1 C 22.831 0.3 1 642 61 61 LEU CD2 C 22.812 0.3 1 643 61 61 LEU N N 119.748 0.3 1 644 62 62 CYS H H 10.116 0.020 1 645 62 62 CYS HA H 4.926 0.020 1 646 62 62 CYS HB2 H 2.532 0.020 1 647 62 62 CYS HB3 H 2.421 0.020 1 648 62 62 CYS C C 171.040 0.3 1 649 62 62 CYS CA C 53.983 0.3 1 650 62 62 CYS CB C 26.788 0.3 1 651 62 62 CYS N N 126.048 0.3 1 652 63 63 SER H H 7.531 0.020 1 653 63 63 SER HA H 4.148 0.020 1 654 63 63 SER HB2 H 3.721 0.020 2 655 63 63 SER HB3 H 3.694 0.020 2 656 63 63 SER C C 171.412 0.3 1 657 63 63 SER CA C 55.482 0.3 1 658 63 63 SER CB C 56.970 0.3 1 659 63 63 SER N N 103.779 0.3 1 660 64 64 VAL H H 7.985 0.020 1 661 64 64 VAL HA H 3.982 0.020 1 662 64 64 VAL HB H 1.895 0.020 1 663 64 64 VAL HG1 H 0.664 0.020 1 664 64 64 VAL HG2 H 0.316 0.020 1 665 64 64 VAL C C 171.591 0.3 1 666 64 64 VAL CA C 58.716 0.3 1 667 64 64 VAL CB C 25.540 0.3 1 668 64 64 VAL CG1 C 15.990 0.3 1 669 64 64 VAL CG2 C 14.790 0.3 1 670 64 64 VAL N N 114.730 0.3 1 671 65 65 HIS H H 6.407 0.020 1 672 65 65 HIS HA H 4.702 0.020 1 673 65 65 HIS HB2 H 2.441 0.020 1 674 65 65 HIS HB3 H 2.013 0.020 1 675 65 65 HIS HD1 H 11.290 0.020 1 676 65 65 HIS HD2 H 7.824 0.020 1 677 65 65 HIS HE1 H 8.090 0.020 1 678 65 65 HIS C C 168.695 0.3 1 679 65 65 HIS CA C 49.108 0.3 1 680 65 65 HIS CB C 23.593 0.3 1 681 65 65 HIS CE1 C 135.096 0.3 1 682 65 65 HIS N N 108.992 0.3 1 683 65 65 HIS ND1 N 127.022 0.3 1 684 66 66 PHE H H 7.374 0.020 1 685 66 66 PHE HA H 4.332 0.020 1 686 66 66 PHE HB2 H 2.565 0.020 2 687 66 66 PHE HB3 H 2.491 0.020 2 688 66 66 PHE HD1 H 6.862 0.020 3 689 66 66 PHE HD2 H 6.862 0.020 3 690 66 66 PHE HE1 H 6.583 0.020 3 691 66 66 PHE HE2 H 6.583 0.020 3 692 66 66 PHE HZ H 6.096 0.020 1 693 66 66 PHE C C 170.415 0.3 1 694 66 66 PHE CA C 51.095 0.3 1 695 66 66 PHE CB C 34.655 0.3 1 696 66 66 PHE CD1 C 126.215 0.3 3 697 66 66 PHE CD2 C 126.215 0.3 3 698 66 66 PHE CE1 C 126.723 0.3 3 699 66 66 PHE CE2 C 126.723 0.3 3 700 66 66 PHE CZ C 124.649 0.3 1 701 66 66 PHE N N 115.291 0.3 1 702 67 67 GLN H H 8.871 0.020 1 703 67 67 GLN HA H 3.934 0.020 1 704 67 67 GLN HB2 H 1.860 0.020 1 705 67 67 GLN HB3 H 2.055 0.020 1 706 67 67 GLN HG2 H 2.294 0.020 2 707 67 67 GLN HG3 H 2.272 0.020 2 708 67 67 GLN HE21 H 7.500 0.020 1 709 67 67 GLN HE22 H 6.830 0.020 1 710 67 67 GLN C C 171.700 0.3 1 711 67 67 GLN CA C 52.759 0.3 1 712 67 67 GLN CB C 23.359 0.3 1 713 67 67 GLN CG C 28.384 0.3 1 714 67 67 GLN N N 122.948 0.3 1 715 67 67 GLN NE2 N 108.436 0.3 1 716 68 68 GLY H H 9.115 0.020 1 717 68 68 GLY HA2 H 4.214 0.020 2 718 68 68 GLY HA3 H 3.710 0.020 2 719 68 68 GLY C C 170.489 0.3 1 720 68 68 GLY CA C 40.606 0.3 1 721 68 68 GLY N N 112.776 0.3 1 722 69 69 GLY H H 8.806 0.020 1 723 69 69 GLY HA2 H 3.983 0.020 2 724 69 69 GLY HA3 H 3.928 0.020 2 725 69 69 GLY C C 169.031 0.3 1 726 69 69 GLY CA C 40.956 0.3 1 727 69 69 GLY N N 104.018 0.3 1 728 70 70 ARG H H 7.027 0.020 1 729 70 70 ARG HA H 4.401 0.020 1 730 70 70 ARG HB2 H 1.669 0.020 2 731 70 70 ARG HB3 H 1.494 0.020 2 732 70 70 ARG HG2 H 1.425 0.020 2 733 70 70 ARG HG3 H 1.355 0.020 2 734 70 70 ARG HD2 H 3.073 0.020 2 735 70 70 ARG HD3 H 2.975 0.020 2 736 70 70 ARG C C 168.799 0.3 1 737 70 70 ARG CA C 50.146 0.3 1 738 70 70 ARG CB C 28.502 0.3 1 739 70 70 ARG CG C 21.473 0.3 1 740 70 70 ARG CD C 38.649 0.3 1 741 70 70 ARG N N 110.142 0.3 1 742 71 71 LYS H H 7.257 0.020 1 743 71 71 LYS HA H 4.066 0.020 1 744 71 71 LYS HB2 H -0.530 0.020 1 745 71 71 LYS HB3 H 0.344 0.020 1 746 71 71 LYS HG2 H 1.161 0.020 2 747 71 71 LYS HG3 H 0.810 0.020 2 748 71 71 LYS HD2 H 1.579 0.020 2 749 71 71 LYS HD3 H 0.747 0.020 2 750 71 71 LYS HE2 H 2.822 0.020 2 751 71 71 LYS HE3 H 2.361 0.020 2 752 71 71 LYS C C 171.312 0.3 1 753 71 71 LYS CA C 50.524 0.3 1 754 71 71 LYS CB C 26.902 0.3 1 755 71 71 LYS CG C 18.160 0.3 1 756 71 71 LYS CD C 24.161 0.3 1 757 71 71 LYS CE C 35.786 0.3 1 758 71 71 LYS N N 119.921 0.3 1 759 72 72 THR H H 8.594 0.020 1 760 72 72 THR HA H 4.686 0.020 1 761 72 72 THR HB H 4.606 0.020 1 762 72 72 THR HG2 H 0.989 0.020 1 763 72 72 THR C C 170.800 0.3 1 764 72 72 THR CA C 54.774 0.3 1 765 72 72 THR CB C 67.951 0.3 1 766 72 72 THR CG2 C 16.633 0.3 1 767 72 72 THR N N 115.572 0.3 1 768 73 73 TYR H H 7.124 0.020 1 769 73 73 TYR HA H 4.253 0.020 1 770 73 73 TYR HB2 H 3.132 0.020 2 771 73 73 TYR HB3 H 3.029 0.020 2 772 73 73 TYR HD1 H 7.137 0.020 3 773 73 73 TYR HD2 H 7.137 0.020 3 774 73 73 TYR HE1 H 6.816 0.020 3 775 73 73 TYR HE2 H 6.816 0.020 3 776 73 73 TYR C C 171.902 0.3 1 777 73 73 TYR CA C 55.821 0.3 1 778 73 73 TYR CB C 33.150 0.3 1 779 73 73 TYR CD1 C 128.328 0.3 3 780 73 73 TYR CD2 C 128.328 0.3 3 781 73 73 TYR CE1 C 113.089 0.3 3 782 73 73 TYR CE2 C 113.089 0.3 3 783 73 73 TYR N N 105.371 0.3 1 784 74 74 THR H H 7.673 0.020 1 785 74 74 THR HA H 4.251 0.020 1 786 74 74 THR HB H 4.097 0.020 1 787 74 74 THR HG2 H 1.148 0.020 1 788 74 74 THR C C 170.017 0.3 1 789 74 74 THR CA C 57.912 0.3 1 790 74 74 THR CB C 64.495 0.3 1 791 74 74 THR CG2 C 16.771 0.3 1 792 74 74 THR N N 103.955 0.3 1 793 75 75 VAL H H 7.705 0.020 1 794 75 75 VAL HA H 4.182 0.020 1 795 75 75 VAL HB H 2.387 0.020 1 796 75 75 VAL HG1 H 0.897 0.020 1 797 75 75 VAL HG2 H 1.315 0.020 1 798 75 75 VAL C C 169.397 0.3 1 799 75 75 VAL CA C 57.630 0.3 1 800 75 75 VAL CB C 25.729 0.3 1 801 75 75 VAL CG1 C 15.593 0.3 1 802 75 75 VAL CG2 C 17.675 0.3 1 803 75 75 VAL N N 123.608 0.3 1 804 76 76 ARG H H 8.123 0.020 1 805 76 76 ARG HA H 4.594 0.020 1 806 76 76 ARG HB2 H 2.042 0.020 1 807 76 76 ARG HB3 H 1.861 0.020 1 808 76 76 ARG HG2 H 1.609 0.020 2 809 76 76 ARG HG3 H 1.474 0.020 2 810 76 76 ARG HD2 H 3.186 0.020 2 811 76 76 ARG HD3 H 3.158 0.020 2 812 76 76 ARG C C 171.662 0.3 1 813 76 76 ARG CA C 51.507 0.3 1 814 76 76 ARG CB C 27.941 0.3 1 815 76 76 ARG CG C 22.223 0.3 1 816 76 76 ARG CD C 38.529 0.3 1 817 76 76 ARG N N 116.481 0.3 1 818 77 77 VAL H H 7.629 0.020 1 819 77 77 VAL HA H 4.329 0.020 1 820 77 77 VAL HB H 1.876 0.020 1 821 77 77 VAL HG1 H 1.008 0.020 1 822 77 77 VAL HG2 H 0.849 0.020 1 823 77 77 VAL CA C 52.958 0.3 1 824 77 77 VAL CB C 31.178 0.3 1 825 77 77 VAL CG1 C 16.943 0.3 1 826 77 77 VAL CG2 C 16.134 0.3 1 827 77 77 VAL N N 113.786 0.3 1 828 78 78 PRO HA H 3.009 0.020 1 829 78 78 PRO HB2 H 1.024 0.020 2 830 78 78 PRO HB3 H -0.096 0.020 2 831 78 78 PRO HG2 H 1.708 0.020 2 832 78 78 PRO HG3 H 0.671 0.020 2 833 78 78 PRO HD2 H 2.603 0.020 2 834 78 78 PRO HD3 H 1.364 0.020 2 835 78 78 PRO C C 170.009 0.3 1 836 78 78 PRO CA C 57.013 0.3 1 837 78 78 PRO CB C 26.119 0.3 1 838 78 78 PRO CG C 20.195 0.3 1 839 78 78 PRO CD C 42.714 0.3 1 840 79 79 THR H H 7.340 0.020 1 841 79 79 THR HA H 4.527 0.020 1 842 79 79 THR HB H 4.329 0.020 1 843 79 79 THR HG2 H 0.942 0.020 1 844 79 79 THR C C 169.231 0.3 1 845 79 79 THR CA C 56.392 0.3 1 846 79 79 THR CB C 66.561 0.3 1 847 79 79 THR CG2 C 16.488 0.3 1 848 79 79 THR N N 105.629 0.3 1 849 80 80 ILE H H 7.932 0.020 1 850 80 80 ILE HA H 3.974 0.020 1 851 80 80 ILE HB H 1.425 0.020 1 852 80 80 ILE HG12 H 1.199 0.020 2 853 80 80 ILE HG13 H 0.743 0.020 2 854 80 80 ILE HG2 H 0.647 0.020 1 855 80 80 ILE HD1 H 0.563 0.020 1 856 80 80 ILE CA C 56.550 0.3 1 857 80 80 ILE CB C 32.946 0.3 1 858 80 80 ILE CG1 C 21.674 0.3 1 859 80 80 ILE CG2 C 12.129 0.3 1 860 80 80 ILE CD1 C 7.898 0.3 1 861 80 80 ILE N N 122.484 0.3 1 862 81 81 PHE H H 8.402 0.020 1 863 81 81 PHE HA H 4.785 0.020 1 864 81 81 PHE HB2 H 3.104 0.020 2 865 81 81 PHE HB3 H 2.625 0.020 2 866 81 81 PHE HD1 H 6.924 0.020 3 867 81 81 PHE HD2 H 6.924 0.020 3 868 81 81 PHE HE1 H 6.567 0.020 3 869 81 81 PHE HE2 H 6.567 0.020 3 870 81 81 PHE HZ H 6.315 0.020 1 871 81 81 PHE CA C 51.965 0.3 1 872 81 81 PHE CB C 35.964 0.3 1 873 81 81 PHE CD1 C 128.064 0.3 3 874 81 81 PHE CD2 C 128.220 0.3 3 875 81 81 PHE CE1 C 124.970 0.3 3 876 81 81 PHE CE2 C 124.970 0.3 3 877 81 81 PHE CZ C 123.631 0.3 1 878 81 81 PHE N N 122.784 0.3 1 stop_ save_