data_11476 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the DNA-binding domains of immune-related zinc-finger protein ZFAT ; _BMRB_accession_number 11476 _BMRB_flat_file_name bmr11476.str _Entry_type original _Submission_date 2012-03-06 _Accession_date 2012-03-06 _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 Tochio Naoya . . 2 Umehara Takashi . . 3 Kigawa Takanori . . 4 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 "13C chemical shifts" 146 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-20 original author . stop_ _Original_release_date 2015-01-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of the DNA-binding domains of immune-related zinc-finger protein ZFAT' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochio Naoya . . 2 Umehara Takashi . . 3 Kigawa Takanori . . 4 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name protein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $protein '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_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GSSGSSGIKQHCRFCKKKYS DVKNLIKHIRDAHDPQD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 SER 4 2 GLY 5 3 SER 6 4 SER 7 5 GLY 8 6 ILE 9 7 LYS 10 8 GLN 11 9 HIS 12 10 CYS 13 11 ARG 14 12 PHE 15 13 CYS 16 14 LYS 17 15 LYS 18 16 LYS 19 17 TYR 20 18 SER 21 19 ASP 22 20 VAL 23 21 LYS 24 22 ASN 25 23 LEU 26 24 ILE 27 25 LYS 28 26 HIS 29 27 ILE 30 28 ARG 31 29 ASP 32 30 ALA 33 31 HIS 34 32 ASP 35 33 PRO 36 34 GLN 37 35 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 BMRB 11484 protein 100.00 37 97.30 97.30 1.76e-16 BMRB 11487 entity_1 81.08 92 100.00 100.00 4.70e-12 PDB 2ELU "Solution Structure Of The 5th C2h2 Zinc Finger Of Human Zinc Finger Protein 406" 100.00 37 100.00 100.00 3.84e-17 PDB 2ELW "Solution Structure Of The 5th C2h2 Zinc Finger Of Mouse Zinc Finger Protein 406" 100.00 37 97.30 97.30 1.76e-16 PDB 2RSI "Solution Structures Of The Dna-binding Domains Of Immune-related Zinc- Finger Protein Zfat" 81.08 92 100.00 100.00 4.70e-12 PDB 2RUW "Solution Structures Of The Dna-binding Domain (zf5) Of Immune-related Zinc-finger Protein Zfat" 100.00 37 100.00 100.00 3.84e-17 PDB 2RV4 "Solution Structures Of The Dna-binding Domain (zf5) Of Mouse Immune- Related Zinc-finger Protein Zfat" 100.00 37 97.30 97.30 1.76e-16 PDB 2RV7 "Solution Structures Of The Dna-binding Domains (zf3-zf4-zf5) Of Immune-related Zinc-finger Protein Zfat" 81.08 92 100.00 100.00 4.70e-12 DBJ BAA96009 "KIAA1485 protein [Homo sapiens]" 81.08 1104 100.00 100.00 1.83e-10 DBJ BAD12567 "ZFAT-1 [Homo sapiens]" 81.08 1243 100.00 100.00 1.65e-10 DBJ BAD12568 "ZFAT-2 [Homo sapiens]" 81.08 1231 100.00 100.00 1.81e-10 DBJ BAD12569 "ZFAT-3 [Homo sapiens]" 81.08 1231 100.00 100.00 1.81e-10 DBJ BAD12570 "TR-ZFAT [Homo sapiens]" 81.08 846 100.00 100.00 2.59e-11 GB AAH12989 "ZFAT protein, partial [Homo sapiens]" 81.08 1190 100.00 100.00 3.27e-11 GB AAH25423 "ZFAT protein, partial [Homo sapiens]" 81.08 1169 100.00 100.00 2.06e-10 GB AAH98405 "ZFAT protein, partial [Homo sapiens]" 81.08 1204 100.00 100.00 3.75e-11 GB AAI01767 "Zinc finger and AT hook domain containing [Homo sapiens]" 81.08 1243 100.00 100.00 1.57e-10 GB AAI01769 "Zinc finger and AT hook domain containing [Homo sapiens]" 81.08 1243 100.00 100.00 1.57e-10 REF NP_001025110 "zinc finger protein ZFAT isoform 2 [Homo sapiens]" 81.08 1231 100.00 100.00 1.76e-10 REF NP_001161055 "zinc finger protein ZFAT isoform 2 [Homo sapiens]" 81.08 1231 100.00 100.00 1.76e-10 REF NP_001167628 "zinc finger protein ZFAT isoform 3 [Homo sapiens]" 81.08 1181 100.00 100.00 1.15e-10 REF NP_001167629 "zinc finger protein ZFAT isoform 4 [Homo sapiens]" 81.08 1145 100.00 100.00 3.29e-11 REF NP_001276323 "zinc finger protein ZFAT isoform 2 [Homo sapiens]" 81.08 1231 100.00 100.00 1.76e-10 SP Q9P243 "RecName: Full=Zinc finger protein ZFAT; AltName: Full=Zinc finger gene in AITD susceptibility region; AltName: Full=Zinc finger" 81.08 1243 100.00 100.00 1.57e-10 TPG DAA22834 "TPA: zinc finger protein 406-like [Bos taurus]" 81.08 1519 100.00 100.00 9.38e-11 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (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_ _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 $protein 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 $protein 'cell free synthesis' 'E. coli' Escherichia coli . P060718-02 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 $protein 1.09 mM '[U-13C; U-15N]' TRIS 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' 'zinc chloride' 50 uM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'N. Kobayashi' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 120 . mM pH 7.0 . pH pressure 1 . atm temperature 296 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 water C 13 protons ppm 4.792 internal indirect . . . 0.251449530 water H 1 protons ppm 4.792 internal direct . . . 1 water N 15 protons ppm 4.792 internal 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 protein _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 5 7 GLY HA2 H 3.978 0.030 1 2 5 7 GLY HA3 H 3.978 0.030 1 3 5 7 GLY C C 173.997 0.300 1 4 5 7 GLY CA C 45.355 0.300 1 5 6 8 ILE H H 7.992 0.030 1 6 6 8 ILE HA H 4.160 0.030 1 7 6 8 ILE HB H 1.855 0.030 1 8 6 8 ILE HD1 H 0.851 0.030 1 9 6 8 ILE HG12 H 1.464 0.030 2 10 6 8 ILE HG13 H 1.175 0.030 2 11 6 8 ILE HG2 H 0.892 0.030 1 12 6 8 ILE C C 176.404 0.300 1 13 6 8 ILE CA C 61.211 0.300 1 14 6 8 ILE CB C 38.565 0.300 1 15 6 8 ILE CD1 C 12.857 0.300 1 16 6 8 ILE CG1 C 27.281 0.300 1 17 6 8 ILE CG2 C 17.580 0.300 1 18 6 8 ILE N N 120.385 0.300 1 19 7 9 LYS H H 8.395 0.030 1 20 7 9 LYS HA H 4.426 0.030 1 21 7 9 LYS HB2 H 1.692 0.030 2 22 7 9 LYS HB3 H 1.643 0.030 2 23 7 9 LYS HD2 H 1.572 0.030 2 24 7 9 LYS HD3 H 1.528 0.030 2 25 7 9 LYS HE2 H 2.926 0.030 1 26 7 9 LYS HE3 H 2.926 0.030 1 27 7 9 LYS HG2 H 1.441 0.030 2 28 7 9 LYS HG3 H 1.348 0.030 2 29 7 9 LYS C C 175.893 0.300 1 30 7 9 LYS CA C 55.858 0.300 1 31 7 9 LYS CB C 33.469 0.300 1 32 7 9 LYS CD C 29.090 0.300 1 33 7 9 LYS CE C 42.296 0.300 1 34 7 9 LYS CG C 25.160 0.300 1 35 7 9 LYS N N 124.956 0.300 1 36 8 10 GLN H H 8.519 0.030 1 37 8 10 GLN HA H 4.491 0.030 1 38 8 10 GLN HB2 H 2.187 0.030 2 39 8 10 GLN HB3 H 1.810 0.030 2 40 8 10 GLN HE21 H 7.421 0.030 2 41 8 10 GLN HE22 H 6.706 0.030 2 42 8 10 GLN HG2 H 2.312 0.030 2 43 8 10 GLN HG3 H 2.078 0.030 2 44 8 10 GLN C C 174.795 0.300 1 45 8 10 GLN CA C 54.641 0.300 1 46 8 10 GLN CB C 30.027 0.300 1 47 8 10 GLN CG C 33.329 0.300 1 48 8 10 GLN N N 119.472 0.300 1 49 8 10 GLN NE2 N 111.682 0.300 1 50 9 11 HIS H H 8.361 0.030 1 51 9 11 HIS HA H 5.097 0.030 1 52 9 11 HIS HB2 H 2.842 0.030 1 53 9 11 HIS HB3 H 2.842 0.030 1 54 9 11 HIS HD2 H 6.755 0.030 1 55 9 11 HIS HE1 H 7.688 0.030 1 56 9 11 HIS C C 174.494 0.300 1 57 9 11 HIS CA C 55.014 0.300 1 58 9 11 HIS CB C 32.404 0.300 1 59 9 11 HIS CD2 C 121.717 0.300 1 60 9 11 HIS CE1 C 138.255 0.300 1 61 9 11 HIS N N 119.738 0.300 1 62 10 12 CYS H H 8.952 0.030 1 63 10 12 CYS HA H 4.438 0.030 1 64 10 12 CYS HB2 H 3.385 0.030 2 65 10 12 CYS HB3 H 2.863 0.030 2 66 10 12 CYS C C 177.505 0.300 1 67 10 12 CYS CA C 60.081 0.300 1 68 10 12 CYS CB C 29.815 0.300 1 69 10 12 CYS N N 124.533 0.300 1 70 11 13 ARG H H 8.862 0.030 1 71 11 13 ARG HA H 4.154 0.030 1 72 11 13 ARG HB2 H 1.573 0.030 2 73 11 13 ARG HB3 H 1.536 0.030 2 74 11 13 ARG HD2 H 2.939 0.030 2 75 11 13 ARG HD3 H 2.873 0.030 2 76 11 13 ARG HG2 H 1.226 0.030 2 77 11 13 ARG HG3 H 0.590 0.030 2 78 11 13 ARG C C 176.133 0.300 1 79 11 13 ARG CA C 57.806 0.300 1 80 11 13 ARG CB C 29.314 0.300 1 81 11 13 ARG CD C 43.328 0.300 1 82 11 13 ARG CG C 25.989 0.300 1 83 11 13 ARG N N 129.458 0.300 1 84 12 14 PHE H H 9.143 0.030 1 85 12 14 PHE HA H 4.439 0.030 1 86 12 14 PHE HB2 H 2.520 0.030 2 87 12 14 PHE HB3 H 1.630 0.030 2 88 12 14 PHE HD1 H 7.089 0.030 1 89 12 14 PHE HD2 H 7.089 0.030 1 90 12 14 PHE HE1 H 7.302 0.030 1 91 12 14 PHE HE2 H 7.302 0.030 1 92 12 14 PHE HZ H 7.299 0.030 1 93 12 14 PHE C C 176.398 0.300 1 94 12 14 PHE CA C 59.613 0.300 1 95 12 14 PHE CB C 37.948 0.300 1 96 12 14 PHE CD1 C 131.690 0.300 1 97 12 14 PHE CD2 C 131.690 0.300 1 98 12 14 PHE CE1 C 131.307 0.300 1 99 12 14 PHE CE2 C 131.307 0.300 1 100 12 14 PHE CZ C 129.807 0.300 1 101 12 14 PHE N N 121.094 0.300 1 102 13 15 CYS H H 8.312 0.030 1 103 13 15 CYS HA H 5.163 0.030 1 104 13 15 CYS HB2 H 3.488 0.030 2 105 13 15 CYS HB3 H 3.067 0.030 2 106 13 15 CYS C C 175.086 0.300 1 107 13 15 CYS CA C 58.857 0.300 1 108 13 15 CYS CB C 31.573 0.300 1 109 13 15 CYS N N 117.931 0.300 1 110 14 16 LYS H H 8.244 0.030 1 111 14 16 LYS HA H 4.218 0.030 1 112 14 16 LYS HB2 H 2.151 0.030 2 113 14 16 LYS HB3 H 2.016 0.030 2 114 14 16 LYS HD2 H 1.635 0.030 2 115 14 16 LYS HD3 H 1.569 0.030 2 116 14 16 LYS HE2 H 2.918 0.030 1 117 14 16 LYS HE3 H 2.918 0.030 1 118 14 16 LYS HG2 H 1.377 0.030 2 119 14 16 LYS HG3 H 1.289 0.030 2 120 14 16 LYS C C 175.946 0.300 1 121 14 16 LYS CA C 58.165 0.300 1 122 14 16 LYS CB C 29.831 0.300 1 123 14 16 LYS CD C 28.732 0.300 1 124 14 16 LYS CE C 42.296 0.300 1 125 14 16 LYS CG C 25.324 0.300 1 126 14 16 LYS N N 116.713 0.300 1 127 15 17 LYS H H 8.147 0.030 1 128 15 17 LYS HA H 4.073 0.030 1 129 15 17 LYS HB2 H 1.625 0.030 2 130 15 17 LYS HB3 H 1.385 0.030 2 131 15 17 LYS HD2 H 1.510 0.030 1 132 15 17 LYS HD3 H 1.510 0.030 1 133 15 17 LYS HE2 H 2.918 0.030 1 134 15 17 LYS HE3 H 2.918 0.030 1 135 15 17 LYS HG2 H 1.531 0.030 2 136 15 17 LYS HG3 H 1.218 0.030 2 137 15 17 LYS C C 175.240 0.300 1 138 15 17 LYS CA C 58.524 0.300 1 139 15 17 LYS CB C 34.031 0.300 1 140 15 17 LYS CD C 29.163 0.300 1 141 15 17 LYS CE C 42.296 0.300 1 142 15 17 LYS CG C 26.396 0.300 1 143 15 17 LYS N N 123.015 0.300 1 144 16 18 LYS H H 7.985 0.030 1 145 16 18 LYS HA H 4.675 0.030 1 146 16 18 LYS HB2 H 1.424 0.030 1 147 16 18 LYS HB3 H 1.424 0.030 1 148 16 18 LYS HD2 H 1.490 0.030 1 149 16 18 LYS HD3 H 1.490 0.030 1 150 16 18 LYS HE2 H 2.846 0.030 1 151 16 18 LYS HE3 H 2.846 0.030 1 152 16 18 LYS HG2 H 1.199 0.030 2 153 16 18 LYS HG3 H 1.034 0.030 2 154 16 18 LYS C C 175.401 0.300 1 155 16 18 LYS CA C 55.632 0.300 1 156 16 18 LYS CB C 34.882 0.300 1 157 16 18 LYS CD C 29.418 0.300 1 158 16 18 LYS CE C 42.005 0.300 1 159 16 18 LYS CG C 24.830 0.300 1 160 16 18 LYS N N 120.987 0.300 1 161 17 19 TYR H H 8.518 0.030 1 162 17 19 TYR HA H 4.513 0.030 1 163 17 19 TYR HB2 H 3.080 0.030 2 164 17 19 TYR HB3 H 2.423 0.030 2 165 17 19 TYR HD1 H 6.979 0.030 1 166 17 19 TYR HD2 H 6.979 0.030 1 167 17 19 TYR HE1 H 6.233 0.030 1 168 17 19 TYR HE2 H 6.233 0.030 1 169 17 19 TYR C C 175.410 0.300 1 170 17 19 TYR CA C 58.192 0.300 1 171 17 19 TYR CB C 43.493 0.300 1 172 17 19 TYR CD1 C 132.820 0.300 1 173 17 19 TYR CD2 C 132.820 0.300 1 174 17 19 TYR CE1 C 117.624 0.300 1 175 17 19 TYR CE2 C 117.624 0.300 1 176 17 19 TYR N N 119.832 0.300 1 177 18 20 SER HA H 4.448 0.030 1 178 18 20 SER HB2 H 3.985 0.030 2 179 18 20 SER HB3 H 3.910 0.030 2 180 18 20 SER C C 173.394 0.300 1 181 18 20 SER CA C 60.020 0.300 1 182 18 20 SER CB C 63.699 0.300 1 183 19 21 ASP H H 7.772 0.030 1 184 19 21 ASP HA H 4.935 0.030 1 185 19 21 ASP HB2 H 2.944 0.030 2 186 19 21 ASP HB3 H 2.740 0.030 2 187 19 21 ASP C C 176.543 0.300 1 188 19 21 ASP CA C 52.751 0.300 1 189 19 21 ASP CB C 43.393 0.300 1 190 19 21 ASP N N 119.408 0.300 1 191 20 22 VAL H H 8.864 0.030 1 192 20 22 VAL HA H 3.760 0.030 1 193 20 22 VAL HB H 2.134 0.030 1 194 20 22 VAL HG1 H 1.078 0.030 1 195 20 22 VAL HG2 H 1.008 0.030 1 196 20 22 VAL C C 176.555 0.300 1 197 20 22 VAL CA C 65.592 0.300 1 198 20 22 VAL CB C 31.988 0.300 1 199 20 22 VAL CG1 C 22.194 0.300 2 200 20 22 VAL CG2 C 20.577 0.300 2 201 20 22 VAL N N 125.321 0.300 1 202 21 23 LYS H H 8.416 0.030 1 203 21 23 LYS HA H 3.966 0.030 1 204 21 23 LYS HB2 H 1.877 0.030 2 205 21 23 LYS HB3 H 1.752 0.030 2 206 21 23 LYS HD2 H 1.686 0.030 1 207 21 23 LYS HD3 H 1.686 0.030 1 208 21 23 LYS HE2 H 2.999 0.030 1 209 21 23 LYS HE3 H 2.999 0.030 1 210 21 23 LYS HG2 H 1.512 0.030 2 211 21 23 LYS HG3 H 1.371 0.030 2 212 21 23 LYS C C 180.031 0.300 1 213 21 23 LYS CA C 59.991 0.300 1 214 21 23 LYS CB C 31.626 0.300 1 215 21 23 LYS CD C 29.197 0.300 1 216 21 23 LYS CE C 41.915 0.300 1 217 21 23 LYS CG C 25.117 0.300 1 218 21 23 LYS N N 120.865 0.300 1 219 22 24 ASN H H 8.002 0.030 1 220 22 24 ASN HA H 4.484 0.030 1 221 22 24 ASN HB2 H 3.031 0.030 2 222 22 24 ASN HB3 H 2.755 0.030 2 223 22 24 ASN HD21 H 8.336 0.030 2 224 22 24 ASN HD22 H 7.171 0.030 2 225 22 24 ASN C C 177.504 0.300 1 226 22 24 ASN CA C 55.345 0.300 1 227 22 24 ASN CB C 38.329 0.300 1 228 22 24 ASN N N 117.390 0.300 1 229 22 24 ASN ND2 N 114.947 0.300 1 230 23 25 LEU H H 7.419 0.030 1 231 23 25 LEU HA H 3.440 0.030 1 232 23 25 LEU HB2 H 2.147 0.030 2 233 23 25 LEU HB3 H 1.250 0.030 2 234 23 25 LEU HD1 H 0.934 0.030 1 235 23 25 LEU HD2 H 0.984 0.030 1 236 23 25 LEU HG H 1.589 0.030 1 237 23 25 LEU C C 177.334 0.300 1 238 23 25 LEU CA C 58.183 0.300 1 239 23 25 LEU CB C 40.922 0.300 1 240 23 25 LEU CD1 C 26.357 0.300 2 241 23 25 LEU CD2 C 22.609 0.300 2 242 23 25 LEU CG C 27.310 0.300 1 243 23 25 LEU N N 123.938 0.300 1 244 24 26 ILE H H 8.436 0.030 1 245 24 26 ILE HA H 3.627 0.030 1 246 24 26 ILE HB H 1.860 0.030 1 247 24 26 ILE HD1 H 0.839 0.030 1 248 24 26 ILE HG12 H 1.681 0.030 2 249 24 26 ILE HG13 H 1.299 0.030 2 250 24 26 ILE HG2 H 0.925 0.030 1 251 24 26 ILE C C 178.619 0.300 1 252 24 26 ILE CA C 65.100 0.300 1 253 24 26 ILE CB C 37.714 0.300 1 254 24 26 ILE CD1 C 12.788 0.300 1 255 24 26 ILE CG1 C 28.988 0.300 1 256 24 26 ILE CG2 C 17.086 0.300 1 257 24 26 ILE N N 119.196 0.300 1 258 25 27 LYS H H 7.346 0.030 1 259 25 27 LYS HA H 3.939 0.030 1 260 25 27 LYS HB2 H 1.848 0.030 1 261 25 27 LYS HB3 H 1.848 0.030 1 262 25 27 LYS HD2 H 1.722 0.030 2 263 25 27 LYS HD3 H 1.649 0.030 2 264 25 27 LYS HE2 H 3.003 0.030 1 265 25 27 LYS HE3 H 3.003 0.030 1 266 25 27 LYS HG2 H 1.512 0.030 2 267 25 27 LYS HG3 H 1.415 0.030 2 268 25 27 LYS C C 177.268 0.300 1 269 25 27 LYS CA C 59.489 0.300 1 270 25 27 LYS CB C 32.646 0.300 1 271 25 27 LYS CD C 29.114 0.300 1 272 25 27 LYS CE C 42.379 0.300 1 273 25 27 LYS CG C 25.077 0.300 1 274 25 27 LYS N N 119.702 0.300 1 275 26 28 HIS H H 7.593 0.030 1 276 26 28 HIS HA H 4.348 0.030 1 277 26 28 HIS HB2 H 3.313 0.030 2 278 26 28 HIS HB3 H 2.977 0.030 2 279 26 28 HIS HD2 H 7.062 0.030 1 280 26 28 HIS HE1 H 7.818 0.030 1 281 26 28 HIS C C 176.385 0.300 1 282 26 28 HIS CA C 59.269 0.300 1 283 26 28 HIS CB C 27.469 0.300 1 284 26 28 HIS CD2 C 127.079 0.300 1 285 26 28 HIS CE1 C 139.243 0.300 1 286 26 28 HIS N N 117.852 0.300 1 287 27 29 ILE H H 8.589 0.030 1 288 27 29 ILE HA H 3.369 0.030 1 289 27 29 ILE HB H 1.976 0.030 1 290 27 29 ILE HD1 H 1.167 0.030 1 291 27 29 ILE HG12 H 2.228 0.030 2 292 27 29 ILE HG13 H 1.575 0.030 2 293 27 29 ILE HG2 H 1.066 0.030 1 294 27 29 ILE C C 178.386 0.300 1 295 27 29 ILE CA C 66.620 0.300 1 296 27 29 ILE CB C 38.173 0.300 1 297 27 29 ILE CD1 C 14.169 0.300 1 298 27 29 ILE CG1 C 31.114 0.300 1 299 27 29 ILE CG2 C 18.098 0.300 1 300 27 29 ILE N N 119.710 0.300 1 301 28 30 ARG H H 7.677 0.030 1 302 28 30 ARG HA H 4.044 0.030 1 303 28 30 ARG HB2 H 1.916 0.030 1 304 28 30 ARG HB3 H 1.916 0.030 1 305 28 30 ARG HD2 H 3.190 0.030 1 306 28 30 ARG HD3 H 3.190 0.030 1 307 28 30 ARG HG2 H 1.768 0.030 2 308 28 30 ARG HG3 H 1.659 0.030 2 309 28 30 ARG C C 177.746 0.300 1 310 28 30 ARG CA C 58.583 0.300 1 311 28 30 ARG CB C 29.899 0.300 1 312 28 30 ARG CD C 43.349 0.300 1 313 28 30 ARG CG C 27.073 0.300 1 314 28 30 ARG N N 118.934 0.300 1 315 29 31 ASP H H 8.162 0.030 1 316 29 31 ASP HA H 4.336 0.030 1 317 29 31 ASP HB2 H 2.633 0.030 2 318 29 31 ASP HB3 H 2.549 0.030 2 319 29 31 ASP C C 177.977 0.300 1 320 29 31 ASP CA C 56.467 0.300 1 321 29 31 ASP CB C 41.213 0.300 1 322 29 31 ASP N N 117.334 0.300 1 323 30 32 ALA H H 8.489 0.030 1 324 30 32 ALA HA H 4.186 0.030 1 325 30 32 ALA HB H 0.474 0.030 1 326 30 32 ALA C C 178.206 0.300 1 327 30 32 ALA CA C 52.819 0.300 1 328 30 32 ALA CB C 19.787 0.300 1 329 30 32 ALA N N 118.577 0.300 1 330 31 33 HIS H H 7.518 0.030 1 331 31 33 HIS HA H 4.889 0.030 1 332 31 33 HIS HB2 H 2.663 0.030 2 333 31 33 HIS HB3 H 2.265 0.030 2 334 31 33 HIS HD2 H 6.562 0.030 1 335 31 33 HIS HE1 H 8.011 0.030 1 336 31 33 HIS C C 173.773 0.300 1 337 31 33 HIS CA C 53.998 0.300 1 338 31 33 HIS CB C 29.899 0.300 1 339 31 33 HIS CD2 C 128.466 0.300 1 340 31 33 HIS CE1 C 139.640 0.300 1 341 31 33 HIS N N 113.533 0.300 1 342 32 34 ASP H H 7.917 0.030 1 343 32 34 ASP HA H 4.773 0.030 1 344 32 34 ASP HB2 H 2.703 0.030 2 345 32 34 ASP HB3 H 2.488 0.030 2 346 32 34 ASP C C 173.664 0.300 1 347 32 34 ASP CA C 53.028 0.300 1 348 32 34 ASP CB C 40.992 0.300 1 349 32 34 ASP N N 120.249 0.300 1 350 33 35 PRO HA H 4.396 0.030 1 351 33 35 PRO HB2 H 2.219 0.030 2 352 33 35 PRO HB3 H 1.985 0.030 2 353 33 35 PRO HD2 H 3.641 0.030 2 354 33 35 PRO HD3 H 3.581 0.030 2 355 33 35 PRO HG2 H 2.009 0.030 2 356 33 35 PRO HG3 H 1.919 0.030 2 357 33 35 PRO CA C 63.473 0.300 1 358 33 35 PRO CB C 32.071 0.300 1 359 33 35 PRO CD C 50.572 0.300 1 360 33 35 PRO CG C 27.419 0.300 1 361 34 36 GLN H H 8.488 0.030 1 362 34 36 GLN HA H 4.305 0.030 1 363 34 36 GLN HB2 H 2.182 0.030 2 364 34 36 GLN HB3 H 1.937 0.030 2 365 34 36 GLN HE21 H 7.547 0.030 2 366 34 36 GLN HE22 H 6.766 0.030 2 367 34 36 GLN HG2 H 2.352 0.030 1 368 34 36 GLN HG3 H 2.352 0.030 1 369 34 36 GLN C C 174.900 0.300 1 370 34 36 GLN CA C 55.408 0.300 1 371 34 36 GLN CB C 29.773 0.300 1 372 34 36 GLN CG C 33.883 0.300 1 373 34 36 GLN N N 120.452 0.300 1 374 34 36 GLN NE2 N 113.819 0.300 1 375 35 37 ASP H H 7.949 0.030 1 376 35 37 ASP HA H 4.351 0.030 1 377 35 37 ASP HB2 H 2.635 0.030 2 378 35 37 ASP HB3 H 2.561 0.030 2 379 35 37 ASP C C 180.896 0.300 1 380 35 37 ASP CA C 55.831 0.300 1 381 35 37 ASP CB C 42.226 0.300 1 382 35 37 ASP N N 126.934 0.300 1 stop_ save_