data_11474 ####################### # 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 11474 _BMRB_flat_file_name bmr11474.str _Entry_type original _Submission_date 2012-03-05 _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" 200 "13C chemical shifts" 148 "15N chemical shifts" 32 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 36 _Mol_residue_sequence ; GSSGSSGKIFTCEYCNKVFK FKHSLQAHLRIHTNEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 SER 4 4 GLY 5 5 SER 6 6 SER 7 7 GLY 8 8 LYS 9 9 ILE 10 10 PHE 11 11 THR 12 12 CYS 13 13 GLU 14 14 TYR 15 15 CYS 16 16 ASN 17 17 LYS 18 18 VAL 19 19 PHE 20 20 LYS 21 21 PHE 22 22 LYS 23 23 HIS 24 24 SER 25 25 LEU 26 26 GLN 27 27 ALA 28 28 HIS 29 29 LEU 30 30 ARG 31 31 ILE 32 32 HIS 33 33 THR 34 34 ASN 35 35 GLU 36 36 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 11488 entity_1 100.00 92 100.00 100.00 7.06e-16 PDB 2ELS "Solution Structure Of The 2nd C2h2 Zinc Finger Of Human Zinc Finger Protein 406" 100.00 36 100.00 100.00 2.12e-16 PDB 2RSJ "Solution Structures Of The Dna-binding Domains Of Immune-related Zinc- Finger Protein Zfat" 100.00 92 100.00 100.00 7.06e-16 PDB 2RUT "Solution Structures Of The Dna-binding Domain (zf2) Of Immune-related Zinc-finger Protein Zfat" 100.00 36 100.00 100.00 2.12e-16 PDB 2RV6 "Solution Structures Of The Dna-binding Domains (zf2-zf3-zf4) Of Immune-related Zinc-finger Protein Zfat" 100.00 92 100.00 100.00 7.06e-16 DBJ BAA96009 "KIAA1485 protein [Homo sapiens]" 80.56 1104 100.00 100.00 1.65e-10 DBJ BAD12567 "ZFAT-1 [Homo sapiens]" 80.56 1243 100.00 100.00 1.57e-10 DBJ BAD12568 "ZFAT-2 [Homo sapiens]" 80.56 1231 100.00 100.00 1.58e-10 DBJ BAD12569 "ZFAT-3 [Homo sapiens]" 80.56 1231 100.00 100.00 1.58e-10 DBJ BAD12570 "TR-ZFAT [Homo sapiens]" 80.56 846 100.00 100.00 1.30e-10 GB AAH12989 "ZFAT protein, partial [Homo sapiens]" 80.56 1190 100.00 100.00 2.03e-10 GB AAH25423 "ZFAT protein, partial [Homo sapiens]" 80.56 1169 100.00 100.00 1.54e-10 GB AAH53930 "Zinc finger and AT hook domain containing [Mus musculus]" 80.56 1219 100.00 100.00 1.75e-10 GB AAH98405 "ZFAT protein, partial [Homo sapiens]" 80.56 1204 100.00 100.00 1.91e-10 GB AAI01767 "Zinc finger and AT hook domain containing [Homo sapiens]" 80.56 1243 100.00 100.00 1.56e-10 REF NP_001025110 "zinc finger protein ZFAT isoform 2 [Homo sapiens]" 80.56 1231 100.00 100.00 1.61e-10 REF NP_001128429 "zinc finger protein ZFAT [Rattus norvegicus]" 80.56 1218 100.00 100.00 1.84e-10 REF NP_001139360 "zinc finger protein ZFAT isoform 1 [Mus musculus]" 80.56 1237 100.00 100.00 1.74e-10 REF NP_001161055 "zinc finger protein ZFAT isoform 2 [Homo sapiens]" 80.56 1231 100.00 100.00 1.61e-10 REF NP_001167628 "zinc finger protein ZFAT isoform 3 [Homo sapiens]" 80.56 1181 100.00 100.00 1.69e-10 SP Q7TS63 "RecName: Full=Zinc finger protein ZFAT; AltName: Full=Zinc finger protein 406" 80.56 1237 100.00 100.00 1.74e-10 SP Q9P243 "RecName: Full=Zinc finger protein ZFAT; AltName: Full=Zinc finger gene in AITD susceptibility region; AltName: Full=Zinc finger" 80.56 1243 100.00 100.00 1.56e-10 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 . P060718-15 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 1.08 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 7 7 GLY HA2 H 3.923 0.030 1 2 7 7 GLY HA3 H 3.923 0.030 1 3 7 7 GLY C C 173.692 0.300 1 4 7 7 GLY CA C 45.233 0.300 1 5 8 8 LYS H H 8.053 0.030 1 6 8 8 LYS HA H 4.210 0.030 1 7 8 8 LYS HB2 H 1.594 0.030 1 8 8 8 LYS HB3 H 1.594 0.030 1 9 8 8 LYS HD2 H 1.621 0.030 1 10 8 8 LYS HD3 H 1.621 0.030 1 11 8 8 LYS HE2 H 2.928 0.030 1 12 8 8 LYS HE3 H 2.928 0.030 1 13 8 8 LYS HG2 H 1.261 0.030 2 14 8 8 LYS HG3 H 1.192 0.030 2 15 8 8 LYS C C 175.339 0.300 1 16 8 8 LYS CA C 56.025 0.300 1 17 8 8 LYS CB C 33.183 0.300 1 18 8 8 LYS CD C 29.040 0.300 1 19 8 8 LYS CE C 42.146 0.300 1 20 8 8 LYS CG C 24.774 0.300 1 21 8 8 LYS N N 121.089 0.300 1 22 9 9 ILE H H 7.558 0.030 1 23 9 9 ILE HA H 4.290 0.030 1 24 9 9 ILE HB H 1.652 0.030 1 25 9 9 ILE HD1 H 0.690 0.030 1 26 9 9 ILE HG12 H 1.197 0.030 2 27 9 9 ILE HG13 H 0.961 0.030 2 28 9 9 ILE HG2 H 0.699 0.030 1 29 9 9 ILE C C 174.866 0.300 1 30 9 9 ILE CA C 59.771 0.300 1 31 9 9 ILE CB C 40.520 0.300 1 32 9 9 ILE CD1 C 13.155 0.300 1 33 9 9 ILE CG1 C 26.549 0.300 1 34 9 9 ILE CG2 C 18.200 0.300 1 35 9 9 ILE N N 118.352 0.300 1 36 10 10 PHE H H 8.477 0.030 1 37 10 10 PHE HA H 4.723 0.030 1 38 10 10 PHE HB2 H 3.083 0.030 2 39 10 10 PHE HB3 H 2.808 0.030 2 40 10 10 PHE HD1 H 7.058 0.030 1 41 10 10 PHE HD2 H 7.058 0.030 1 42 10 10 PHE HE1 H 7.324 0.030 1 43 10 10 PHE HE2 H 7.324 0.030 1 44 10 10 PHE HZ H 7.330 0.030 1 45 10 10 PHE C C 174.705 0.300 1 46 10 10 PHE CA C 57.230 0.300 1 47 10 10 PHE CB C 40.594 0.300 1 48 10 10 PHE CD1 C 131.803 0.300 1 49 10 10 PHE CD2 C 131.803 0.300 1 50 10 10 PHE CE1 C 131.457 0.300 1 51 10 10 PHE CE2 C 131.457 0.300 1 52 10 10 PHE CZ C 129.859 0.300 1 53 10 10 PHE N N 123.498 0.300 1 54 11 11 THR H H 8.561 0.030 1 55 11 11 THR HA H 5.011 0.030 1 56 11 11 THR HB H 3.857 0.030 1 57 11 11 THR HG2 H 1.018 0.030 1 58 11 11 THR C C 173.748 0.300 1 59 11 11 THR CA C 61.470 0.300 1 60 11 11 THR CB C 70.625 0.300 1 61 11 11 THR CG2 C 21.350 0.300 1 62 11 11 THR N N 119.204 0.300 1 63 12 12 CYS H H 9.191 0.030 1 64 12 12 CYS HA H 4.597 0.030 1 65 12 12 CYS HB2 H 3.381 0.030 2 66 12 12 CYS HB3 H 2.906 0.030 2 67 12 12 CYS C C 177.096 0.300 1 68 12 12 CYS CA C 59.816 0.300 1 69 12 12 CYS CB C 30.091 0.300 1 70 12 12 CYS N N 128.213 0.300 1 71 13 13 GLU H H 9.585 0.030 1 72 13 13 GLU HA H 4.151 0.030 1 73 13 13 GLU HB2 H 1.834 0.030 1 74 13 13 GLU HB3 H 1.834 0.030 1 75 13 13 GLU HG2 H 1.912 0.030 2 76 13 13 GLU HG3 H 1.628 0.030 2 77 13 13 GLU C C 176.375 0.300 1 78 13 13 GLU CA C 58.111 0.300 1 79 13 13 GLU CB C 29.619 0.300 1 80 13 13 GLU CG C 35.809 0.300 1 81 13 13 GLU N N 131.100 0.300 1 82 14 14 TYR H H 9.075 0.030 1 83 14 14 TYR HA H 4.306 0.030 1 84 14 14 TYR HB2 H 2.350 0.030 2 85 14 14 TYR HB3 H 1.606 0.030 2 86 14 14 TYR HD1 H 6.986 0.030 1 87 14 14 TYR HD2 H 6.986 0.030 1 88 14 14 TYR HE1 H 6.803 0.030 1 89 14 14 TYR HE2 H 6.803 0.030 1 90 14 14 TYR C C 177.113 0.300 1 91 14 14 TYR CA C 60.088 0.300 1 92 14 14 TYR CB C 37.165 0.300 1 93 14 14 TYR CD1 C 133.091 0.300 1 94 14 14 TYR CD2 C 133.091 0.300 1 95 14 14 TYR CE1 C 118.155 0.300 1 96 14 14 TYR CE2 C 118.155 0.300 1 97 14 14 TYR N N 120.658 0.300 1 98 15 15 CYS H H 8.330 0.030 1 99 15 15 CYS HA H 5.162 0.030 1 100 15 15 CYS HB2 H 3.476 0.030 2 101 15 15 CYS HB3 H 2.913 0.030 2 102 15 15 CYS C C 175.356 0.300 1 103 15 15 CYS CA C 58.718 0.300 1 104 15 15 CYS CB C 31.920 0.300 1 105 15 15 CYS N N 117.134 0.300 1 106 16 16 ASN H H 8.298 0.030 1 107 16 16 ASN HA H 4.514 0.030 1 108 16 16 ASN HB2 H 3.003 0.030 1 109 16 16 ASN HB3 H 3.003 0.030 1 110 16 16 ASN HD21 H 7.430 0.030 2 111 16 16 ASN HD22 H 6.785 0.030 2 112 16 16 ASN C C 174.092 0.300 1 113 16 16 ASN CA C 55.442 0.300 1 114 16 16 ASN CB C 37.802 0.300 1 115 16 16 ASN N N 118.064 0.300 1 116 16 16 ASN ND2 N 112.296 0.300 1 117 17 17 LYS H H 7.867 0.030 1 118 17 17 LYS HA H 4.081 0.030 1 119 17 17 LYS HB2 H 1.525 0.030 2 120 17 17 LYS HB3 H 1.259 0.030 2 121 17 17 LYS HD2 H 1.517 0.030 2 122 17 17 LYS HD3 H 1.412 0.030 2 123 17 17 LYS HE2 H 2.990 0.030 2 124 17 17 LYS HE3 H 2.902 0.030 2 125 17 17 LYS HG2 H 1.497 0.030 2 126 17 17 LYS HG3 H 1.052 0.030 2 127 17 17 LYS C C 174.479 0.300 1 128 17 17 LYS CA C 58.315 0.300 1 129 17 17 LYS CB C 34.104 0.300 1 130 17 17 LYS CD C 29.415 0.300 1 131 17 17 LYS CE C 42.186 0.300 1 132 17 17 LYS CG C 26.479 0.300 1 133 17 17 LYS N N 121.797 0.300 1 134 18 18 VAL H H 7.627 0.030 1 135 18 18 VAL HA H 4.721 0.030 1 136 18 18 VAL HB H 1.725 0.030 1 137 18 18 VAL HG1 H 0.794 0.030 1 138 18 18 VAL HG2 H 0.822 0.030 1 139 18 18 VAL C C 175.338 0.300 1 140 18 18 VAL CA C 60.894 0.300 1 141 18 18 VAL CB C 34.039 0.300 1 142 18 18 VAL CG1 C 21.919 0.300 2 143 18 18 VAL CG2 C 20.601 0.300 2 144 18 18 VAL N N 118.680 0.300 1 145 19 19 PHE H H 9.049 0.030 1 146 19 19 PHE HA H 4.683 0.030 1 147 19 19 PHE HB2 H 3.342 0.030 2 148 19 19 PHE HB3 H 2.688 0.030 2 149 19 19 PHE HD1 H 7.210 0.030 1 150 19 19 PHE HD2 H 7.210 0.030 1 151 19 19 PHE HE1 H 6.849 0.030 1 152 19 19 PHE HE2 H 6.849 0.030 1 153 19 19 PHE HZ H 6.110 0.030 1 154 19 19 PHE C C 175.084 0.300 1 155 19 19 PHE CA C 56.978 0.300 1 156 19 19 PHE CB C 43.316 0.300 1 157 19 19 PHE CD1 C 132.382 0.300 1 158 19 19 PHE CD2 C 132.382 0.300 1 159 19 19 PHE CE1 C 130.601 0.300 1 160 19 19 PHE CE2 C 130.601 0.300 1 161 19 19 PHE CZ C 128.631 0.300 1 162 19 19 PHE N N 122.219 0.300 1 163 20 20 LYS H H 8.886 0.030 1 164 20 20 LYS HA H 4.342 0.030 1 165 20 20 LYS HB2 H 1.481 0.030 2 166 20 20 LYS HB3 H 1.393 0.030 2 167 20 20 LYS HD2 H 1.567 0.030 1 168 20 20 LYS HD3 H 1.567 0.030 1 169 20 20 LYS HE2 H 2.907 0.030 1 170 20 20 LYS HE3 H 2.907 0.030 1 171 20 20 LYS HG2 H 1.267 0.030 2 172 20 20 LYS HG3 H 1.051 0.030 2 173 20 20 LYS C C 175.850 0.300 1 174 20 20 LYS CA C 57.177 0.300 1 175 20 20 LYS CB C 33.293 0.300 1 176 20 20 LYS CD C 28.976 0.300 1 177 20 20 LYS CE C 41.998 0.300 1 178 20 20 LYS CG C 25.111 0.300 1 179 20 20 LYS N N 120.499 0.300 1 180 21 21 PHE H H 7.189 0.030 1 181 21 21 PHE HA H 4.957 0.030 1 182 21 21 PHE HB2 H 2.954 0.030 2 183 21 21 PHE HB3 H 2.413 0.030 2 184 21 21 PHE HD1 H 7.420 0.030 1 185 21 21 PHE HD2 H 7.420 0.030 1 186 21 21 PHE HE1 H 7.471 0.030 1 187 21 21 PHE HE2 H 7.471 0.030 1 188 21 21 PHE CA C 55.297 0.300 1 189 21 21 PHE CB C 42.359 0.300 1 190 21 21 PHE CD1 C 132.596 0.300 1 191 21 21 PHE CD2 C 132.596 0.300 1 192 21 21 PHE CE1 C 131.359 0.300 1 193 21 21 PHE CE2 C 131.359 0.300 1 194 21 21 PHE N N 112.391 0.300 1 195 22 22 LYS H H 8.719 0.030 1 196 22 22 LYS HA H 2.862 0.030 1 197 22 22 LYS HB2 H 1.558 0.030 2 198 22 22 LYS HB3 H 1.188 0.030 2 199 22 22 LYS HD2 H 1.622 0.030 2 200 22 22 LYS HD3 H 1.572 0.030 2 201 22 22 LYS HE2 H 2.928 0.030 1 202 22 22 LYS HE3 H 2.928 0.030 1 203 22 22 LYS HG2 H 1.170 0.030 2 204 22 22 LYS HG3 H 1.057 0.030 2 205 22 22 LYS C C 178.860 0.300 1 206 22 22 LYS CA C 59.493 0.300 1 207 22 22 LYS CB C 31.822 0.300 1 208 22 22 LYS CD C 29.142 0.300 1 209 22 22 LYS CE C 42.117 0.300 1 210 22 22 LYS CG C 24.802 0.300 1 211 22 22 LYS N N 126.513 0.300 1 212 23 23 HIS H H 8.194 0.030 1 213 23 23 HIS HA H 4.383 0.030 1 214 23 23 HIS HB2 H 3.134 0.030 2 215 23 23 HIS HB3 H 3.046 0.030 2 216 23 23 HIS HD2 H 6.974 0.030 1 217 23 23 HIS HE1 H 7.376 0.030 1 218 23 23 HIS C C 178.170 0.300 1 219 23 23 HIS CA C 59.052 0.300 1 220 23 23 HIS CB C 29.162 0.300 1 221 23 23 HIS CD2 C 119.450 0.300 1 222 23 23 HIS CE1 C 138.866 0.300 1 223 23 23 HIS N N 114.737 0.300 1 224 24 24 SER H H 6.481 0.030 1 225 24 24 SER HA H 4.267 0.030 1 226 24 24 SER HB2 H 4.070 0.030 2 227 24 24 SER HB3 H 3.988 0.030 2 228 24 24 SER C C 176.621 0.300 1 229 24 24 SER CA C 60.549 0.300 1 230 24 24 SER CB C 62.424 0.300 1 231 24 24 SER N N 118.148 0.300 1 232 25 25 LEU H H 6.966 0.030 1 233 25 25 LEU HA H 3.061 0.030 1 234 25 25 LEU HB2 H 1.888 0.030 2 235 25 25 LEU HB3 H 1.161 0.030 2 236 25 25 LEU HD1 H 1.070 0.030 1 237 25 25 LEU HD2 H 0.999 0.030 1 238 25 25 LEU HG H 1.529 0.030 1 239 25 25 LEU C C 177.401 0.300 1 240 25 25 LEU CA C 57.754 0.300 1 241 25 25 LEU CB C 40.199 0.300 1 242 25 25 LEU CD1 C 26.670 0.300 2 243 25 25 LEU CD2 C 22.662 0.300 2 244 25 25 LEU CG C 27.739 0.300 1 245 25 25 LEU N N 124.238 0.300 1 246 26 26 GLN H H 8.273 0.030 1 247 26 26 GLN HA H 3.832 0.030 1 248 26 26 GLN HB2 H 2.103 0.030 2 249 26 26 GLN HB3 H 2.037 0.030 2 250 26 26 GLN HE21 H 7.454 0.030 2 251 26 26 GLN HE22 H 6.914 0.030 2 252 26 26 GLN HG2 H 2.422 0.030 2 253 26 26 GLN HG3 H 2.330 0.030 2 254 26 26 GLN C C 178.477 0.300 1 255 26 26 GLN CA C 59.424 0.300 1 256 26 26 GLN CB C 28.290 0.300 1 257 26 26 GLN CG C 34.122 0.300 1 258 26 26 GLN N N 117.058 0.300 1 259 26 26 GLN NE2 N 111.869 0.300 1 260 27 27 ALA H H 7.537 0.030 1 261 27 27 ALA HA H 4.091 0.030 1 262 27 27 ALA HB H 1.456 0.030 1 263 27 27 ALA C C 180.127 0.300 1 264 27 27 ALA CA C 54.735 0.300 1 265 27 27 ALA CB C 18.158 0.300 1 266 27 27 ALA N N 119.540 0.300 1 267 28 28 HIS H H 7.476 0.030 1 268 28 28 HIS HA H 4.213 0.030 1 269 28 28 HIS HB2 H 3.161 0.030 2 270 28 28 HIS HB3 H 2.906 0.030 2 271 28 28 HIS HD2 H 7.100 0.030 1 272 28 28 HIS HE1 H 8.078 0.030 1 273 28 28 HIS C C 176.104 0.300 1 274 28 28 HIS CA C 59.151 0.300 1 275 28 28 HIS CB C 28.612 0.300 1 276 28 28 HIS CD2 C 127.514 0.300 1 277 28 28 HIS CE1 C 139.506 0.300 1 278 28 28 HIS N N 118.838 0.300 1 279 29 29 LEU H H 8.361 0.030 1 280 29 29 LEU HA H 3.853 0.030 1 281 29 29 LEU HB2 H 1.952 0.030 2 282 29 29 LEU HB3 H 1.591 0.030 2 283 29 29 LEU HD1 H 1.462 0.030 1 284 29 29 LEU HD2 H 1.079 0.030 1 285 29 29 LEU HG H 2.053 0.030 1 286 29 29 LEU C C 178.611 0.300 1 287 29 29 LEU CA C 58.179 0.300 1 288 29 29 LEU CB C 42.468 0.300 1 289 29 29 LEU CD1 C 25.032 0.300 2 290 29 29 LEU CD2 C 25.834 0.300 2 291 29 29 LEU CG C 27.352 0.300 1 292 29 29 LEU N N 117.118 0.300 1 293 30 30 ARG H H 7.020 0.030 1 294 30 30 ARG HA H 4.093 0.030 1 295 30 30 ARG HB2 H 1.880 0.030 2 296 30 30 ARG HB3 H 1.794 0.030 2 297 30 30 ARG HD2 H 3.226 0.030 1 298 30 30 ARG HD3 H 3.226 0.030 1 299 30 30 ARG HG2 H 1.805 0.030 2 300 30 30 ARG HG3 H 1.659 0.030 2 301 30 30 ARG C C 178.457 0.300 1 302 30 30 ARG CA C 58.503 0.300 1 303 30 30 ARG CB C 30.050 0.300 1 304 30 30 ARG CD C 43.380 0.300 1 305 30 30 ARG CG C 27.624 0.300 1 306 30 30 ARG N N 116.295 0.300 1 307 31 31 ILE H H 7.790 0.030 1 308 31 31 ILE HA H 3.965 0.030 1 309 31 31 ILE HB H 1.665 0.030 1 310 31 31 ILE HD1 H 0.638 0.030 1 311 31 31 ILE HG12 H 0.907 0.030 2 312 31 31 ILE HG13 H 0.561 0.030 2 313 31 31 ILE HG2 H 0.575 0.030 1 314 31 31 ILE C C 177.226 0.300 1 315 31 31 ILE CA C 62.987 0.300 1 316 31 31 ILE CB C 37.487 0.300 1 317 31 31 ILE CD1 C 14.428 0.300 1 318 31 31 ILE CG1 C 26.426 0.300 1 319 31 31 ILE CG2 C 16.508 0.300 1 320 31 31 ILE N N 115.342 0.300 1 321 32 32 HIS H H 7.281 0.030 1 322 32 32 HIS HA H 4.619 0.030 1 323 32 32 HIS HB2 H 2.566 0.030 2 324 32 32 HIS HB3 H 2.282 0.030 2 325 32 32 HIS HD2 H 6.677 0.030 1 326 32 32 HIS HE1 H 8.040 0.030 1 327 32 32 HIS C C 175.452 0.300 1 328 32 32 HIS CA C 55.283 0.300 1 329 32 32 HIS CB C 28.489 0.300 1 330 32 32 HIS CD2 C 128.535 0.300 1 331 32 32 HIS CE1 C 140.081 0.300 1 332 32 32 HIS N N 117.664 0.300 1 333 33 33 THR H H 7.633 0.030 1 334 33 33 THR HA H 4.237 0.030 1 335 33 33 THR HB H 4.247 0.030 1 336 33 33 THR HG2 H 1.177 0.030 1 337 33 33 THR C C 174.371 0.300 1 338 33 33 THR CA C 62.302 0.300 1 339 33 33 THR CB C 69.753 0.300 1 340 33 33 THR CG2 C 21.179 0.300 1 341 33 33 THR N N 111.487 0.300 1 342 34 34 ASN H H 8.301 0.030 1 343 34 34 ASN HA H 4.685 0.030 1 344 34 34 ASN HB2 H 2.874 0.030 2 345 34 34 ASN HB3 H 2.736 0.030 2 346 34 34 ASN HD21 H 7.568 0.030 2 347 34 34 ASN HD22 H 6.828 0.030 2 348 34 34 ASN C C 174.925 0.300 1 349 34 34 ASN CA C 53.574 0.300 1 350 34 34 ASN CB C 38.719 0.300 1 351 34 34 ASN N N 119.864 0.300 1 352 34 34 ASN ND2 N 112.737 0.300 1 353 35 35 GLU H H 8.089 0.030 1 354 35 35 GLU HA H 4.243 0.030 1 355 35 35 GLU HB2 H 2.047 0.030 2 356 35 35 GLU HB3 H 1.890 0.030 2 357 35 35 GLU HG2 H 2.230 0.030 1 358 35 35 GLU HG3 H 2.230 0.030 1 359 35 35 GLU C C 175.469 0.300 1 360 35 35 GLU CA C 56.812 0.300 1 361 35 35 GLU CB C 30.413 0.300 1 362 35 35 GLU CG C 36.332 0.300 1 363 35 35 GLU N N 120.865 0.300 1 364 36 36 LYS H H 7.926 0.030 1 365 36 36 LYS HA H 4.135 0.030 1 366 36 36 LYS HB2 H 1.812 0.030 2 367 36 36 LYS HB3 H 1.708 0.030 2 368 36 36 LYS HD2 H 1.664 0.030 1 369 36 36 LYS HD3 H 1.664 0.030 1 370 36 36 LYS HE2 H 2.987 0.030 1 371 36 36 LYS HE3 H 2.987 0.030 1 372 36 36 LYS HG2 H 1.382 0.030 1 373 36 36 LYS HG3 H 1.382 0.030 1 374 36 36 LYS C C 181.349 0.300 1 375 36 36 LYS CA C 57.698 0.300 1 376 36 36 LYS CB C 33.692 0.300 1 377 36 36 LYS CD C 29.142 0.300 1 378 36 36 LYS CE C 42.332 0.300 1 379 36 36 LYS CG C 24.632 0.300 1 380 36 36 LYS N N 127.102 0.300 1 stop_ save_