data_11487 ####################### # 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 11487 _BMRB_flat_file_name bmr11487.str _Entry_type original _Submission_date 2012-03-07 _Accession_date 2012-03-08 _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" 529 "13C chemical shifts" 399 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-12 original author . stop_ _Original_release_date 2013-03-12 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 entity_1 $entity_1 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 'ZINC ION_3' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10512.312 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSSGSSGKPYKCPQCSYASA IKANLNVHLRKHTGEKFACD YCSFTCLSKGHLKVHIERVH KKIKQHCRFCKKKYSDVKNL IKHIRDAHDPQD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 PRO 10 TYR 11 LYS 12 CYS 13 PRO 14 GLN 15 CYS 16 SER 17 TYR 18 ALA 19 SER 20 ALA 21 ILE 22 LYS 23 ALA 24 ASN 25 LEU 26 ASN 27 VAL 28 HIS 29 LEU 30 ARG 31 LYS 32 HIS 33 THR 34 GLY 35 GLU 36 LYS 37 PHE 38 ALA 39 CYS 40 ASP 41 TYR 42 CYS 43 SER 44 PHE 45 THR 46 CYS 47 LEU 48 SER 49 LYS 50 GLY 51 HIS 52 LEU 53 LYS 54 VAL 55 HIS 56 ILE 57 GLU 58 ARG 59 VAL 60 HIS 61 LYS 62 LYS 63 ILE 64 LYS 65 GLN 66 HIS 67 CYS 68 ARG 69 PHE 70 CYS 71 LYS 72 LYS 73 LYS 74 TYR 75 SER 76 ASP 77 VAL 78 LYS 79 ASN 80 LEU 81 ILE 82 LYS 83 HIS 84 ILE 85 ARG 86 ASP 87 ALA 88 HIS 89 ASP 90 PRO 91 GLN 92 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 PDB 2RSI "Solution Structures Of The Dna-binding Domains Of Immune-related Zinc- Finger Protein Zfat" 100.00 92 100.00 100.00 4.89e-59 PDB 2RV7 "Solution Structures Of The Dna-binding Domains (zf3-zf4-zf5) Of Immune-related Zinc-finger Protein Zfat" 100.00 92 100.00 100.00 4.89e-59 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 $entity_1 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 $entity_1 'recombinant technology' 'E. coli' Escherichia coli . P061010-08 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.86 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 900 _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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 8 8 LYS H H 8.651 0.030 1 2 8 8 LYS HA H 4.421 0.030 1 3 8 8 LYS HB2 H 1.512 0.030 2 4 8 8 LYS HB3 H 1.281 0.030 2 5 8 8 LYS HG2 H 1.184 0.030 2 6 8 8 LYS HG3 H 1.309 0.030 2 7 8 8 LYS HD2 H 1.470 0.030 2 8 8 8 LYS HD3 H 1.521 0.030 2 9 8 8 LYS HE2 H 2.932 0.030 2 10 8 8 LYS CA C 53.582 0.300 1 11 8 8 LYS CB C 33.153 0.300 1 12 8 8 LYS CG C 24.800 0.300 1 13 8 8 LYS CD C 29.538 0.300 1 14 8 8 LYS N N 111.538 0.300 1 15 9 9 PRO HA H 4.125 0.030 1 16 9 9 PRO HB2 H 1.983 0.030 2 17 9 9 PRO HB3 H 1.190 0.030 2 18 9 9 PRO HG2 H 1.447 0.030 2 19 9 9 PRO HG3 H 1.787 0.030 2 20 9 9 PRO HD2 H 3.553 0.030 2 21 9 9 PRO HD3 H 3.474 0.030 2 22 9 9 PRO C C 176.410 0.300 1 23 9 9 PRO CA C 63.529 0.300 1 24 9 9 PRO CB C 32.238 0.300 1 25 9 9 PRO CG C 26.674 0.300 1 26 9 9 PRO CD C 50.458 0.300 1 27 10 10 TYR H H 7.801 0.030 1 28 10 10 TYR HA H 4.614 0.030 1 29 10 10 TYR HB2 H 2.943 0.030 1 30 10 10 TYR HB3 H 2.943 0.030 1 31 10 10 TYR HD1 H 7.045 0.030 1 32 10 10 TYR HD2 H 7.045 0.030 1 33 10 10 TYR HE1 H 6.874 0.030 1 34 10 10 TYR HE2 H 6.874 0.030 1 35 10 10 TYR C C 173.965 0.300 1 36 10 10 TYR CA C 57.623 0.300 1 37 10 10 TYR CB C 36.863 0.300 1 38 10 10 TYR CD1 C 133.134 0.300 1 39 10 10 TYR CD2 C 133.134 0.300 1 40 10 10 TYR CE1 C 118.424 0.300 1 41 10 10 TYR CE2 C 118.424 0.300 1 42 10 10 TYR N N 119.396 0.300 1 43 11 11 LYS H H 8.210 0.030 1 44 11 11 LYS HA H 4.688 0.030 1 45 11 11 LYS HB2 H 1.649 0.030 2 46 11 11 LYS HB3 H 1.928 0.030 2 47 11 11 LYS HG2 H 1.367 0.030 2 48 11 11 LYS HG3 H 1.423 0.030 2 49 11 11 LYS HD2 H 1.584 0.030 2 50 11 11 LYS HD3 H 1.721 0.030 2 51 11 11 LYS HE2 H 2.957 0.030 2 52 11 11 LYS C C 175.736 0.300 1 53 11 11 LYS CA C 54.876 0.300 1 54 11 11 LYS CB C 34.563 0.300 1 55 11 11 LYS CG C 24.686 0.300 1 56 11 11 LYS CD C 28.933 0.300 1 57 11 11 LYS CE C 42.343 0.300 1 58 11 11 LYS N N 124.463 0.300 1 59 12 12 CYS H H 8.918 0.030 1 60 12 12 CYS HA H 4.671 0.030 1 61 12 12 CYS HB2 H 3.498 0.030 2 62 12 12 CYS HB3 H 2.777 0.030 2 63 12 12 CYS C C 174.839 0.300 1 64 12 12 CYS CA C 57.663 0.300 1 65 12 12 CYS CB C 30.733 0.300 1 66 12 12 CYS N N 129.222 0.300 1 67 13 13 PRO HA H 4.657 0.030 1 68 13 13 PRO HB2 H 2.422 0.030 2 69 13 13 PRO HB3 H 2.049 0.030 2 70 13 13 PRO HG2 H 2.059 0.030 2 71 13 13 PRO HG3 H 2.183 0.030 2 72 13 13 PRO HD2 H 4.428 0.030 2 73 13 13 PRO HD3 H 4.077 0.030 2 74 13 13 PRO C C 177.639 0.300 1 75 13 13 PRO CA C 63.934 0.300 1 76 13 13 PRO CB C 32.561 0.300 1 77 13 13 PRO CG C 27.262 0.300 1 78 13 13 PRO CD C 51.491 0.300 1 79 14 14 GLN H H 9.645 0.030 1 80 14 14 GLN HA H 4.441 0.030 1 81 14 14 GLN HB2 H 0.916 0.030 2 82 14 14 GLN HB3 H 1.649 0.030 2 83 14 14 GLN HG2 H 1.892 0.030 2 84 14 14 GLN HG3 H 2.018 0.030 2 85 14 14 GLN HE21 H 6.801 0.030 2 86 14 14 GLN HE22 H 7.296 0.030 2 87 14 14 GLN C C 174.843 0.300 1 88 14 14 GLN CA C 56.136 0.300 1 89 14 14 GLN CB C 30.786 0.300 1 90 14 14 GLN CG C 34.653 0.300 1 91 14 14 GLN N N 119.859 0.300 1 92 14 14 GLN NE2 N 110.813 0.300 1 93 15 15 CYS H H 7.967 0.030 1 94 15 15 CYS HA H 5.014 0.030 1 95 15 15 CYS HB2 H 3.214 0.030 2 96 15 15 CYS HB3 H 3.446 0.030 2 97 15 15 CYS C C 173.173 0.300 1 98 15 15 CYS CA C 58.756 0.300 1 99 15 15 CYS CB C 29.891 0.300 1 100 15 15 CYS N N 120.946 0.300 1 101 16 16 SER H H 8.030 0.030 1 102 16 16 SER HA H 4.406 0.030 1 103 16 16 SER HB2 H 3.938 0.030 2 104 16 16 SER HB3 H 4.100 0.030 2 105 16 16 SER C C 174.245 0.300 1 106 16 16 SER CA C 59.595 0.300 1 107 16 16 SER CB C 63.836 0.300 1 108 16 16 SER N N 110.938 0.300 1 109 17 17 TYR H H 9.023 0.030 1 110 17 17 TYR HA H 3.957 0.030 1 111 17 17 TYR HB2 H 2.031 0.030 2 112 17 17 TYR HB3 H 2.638 0.030 2 113 17 17 TYR HD1 H 6.541 0.030 1 114 17 17 TYR HD2 H 6.541 0.030 1 115 17 17 TYR HE1 H 6.451 0.030 1 116 17 17 TYR HE2 H 6.451 0.030 1 117 17 17 TYR C C 173.194 0.300 1 118 17 17 TYR CA C 60.884 0.300 1 119 17 17 TYR CB C 39.590 0.300 1 120 17 17 TYR CD1 C 132.530 0.300 1 121 17 17 TYR CD2 C 132.530 0.300 1 122 17 17 TYR CE1 C 117.069 0.300 1 123 17 17 TYR CE2 C 117.069 0.300 1 124 17 17 TYR N N 128.105 0.300 1 125 18 18 ALA H H 6.905 0.030 1 126 18 18 ALA HA H 4.895 0.030 1 127 18 18 ALA HB H 1.142 0.030 1 128 18 18 ALA C C 175.038 0.300 1 129 18 18 ALA CA C 50.576 0.300 1 130 18 18 ALA CB C 23.045 0.300 1 131 18 18 ALA N N 127.935 0.300 1 132 19 19 SER H H 8.635 0.030 1 133 19 19 SER HA H 4.507 0.030 1 134 19 19 SER HB2 H 3.417 0.030 2 135 19 19 SER HB3 H 3.993 0.030 2 136 19 19 SER C C 173.444 0.300 1 137 19 19 SER CA C 56.476 0.300 1 138 19 19 SER CB C 65.328 0.300 1 139 19 19 SER N N 111.525 0.300 1 140 20 20 ALA H H 8.909 0.030 1 141 20 20 ALA HA H 4.601 0.030 1 142 20 20 ALA HB H 1.585 0.030 1 143 20 20 ALA C C 176.856 0.300 1 144 20 20 ALA CA C 53.299 0.300 1 145 20 20 ALA CB C 19.641 0.300 1 146 21 21 ILE H H 8.526 0.030 1 147 21 21 ILE HA H 4.463 0.030 1 148 21 21 ILE HB H 1.919 0.030 1 149 21 21 ILE HG12 H 1.473 0.030 2 150 21 21 ILE HG13 H 1.205 0.030 2 151 21 21 ILE HG2 H 0.979 0.030 1 152 21 21 ILE HD1 H 0.894 0.030 1 153 21 21 ILE C C 176.619 0.300 1 154 21 21 ILE CA C 59.504 0.300 1 155 21 21 ILE CB C 39.690 0.300 1 156 21 21 ILE CG1 C 27.024 0.300 1 157 21 21 ILE CG2 C 18.119 0.300 1 158 21 21 ILE CD1 C 12.575 0.300 1 159 21 21 ILE N N 118.175 0.300 1 160 22 22 LYS HA H 3.018 0.030 1 161 22 22 LYS HB2 H 0.834 0.030 2 162 22 22 LYS HB3 H 1.449 0.030 2 163 22 22 LYS HG2 H 0.883 0.030 2 164 22 22 LYS HG3 H 1.118 0.030 2 165 22 22 LYS HD2 H 1.491 0.030 2 166 22 22 LYS HD3 H 1.418 0.030 2 167 22 22 LYS HE2 H 2.893 0.030 1 168 22 22 LYS HE3 H 2.893 0.030 1 169 22 22 LYS C C 178.553 0.300 1 170 22 22 LYS CA C 60.410 0.300 1 171 22 22 LYS CB C 31.432 0.300 1 172 22 22 LYS CG C 24.766 0.300 1 173 22 22 LYS CD C 28.986 0.300 1 174 22 22 LYS CE C 42.072 0.300 1 175 23 23 ALA H H 8.675 0.030 1 176 23 23 ALA HA H 4.077 0.030 1 177 23 23 ALA HB H 1.388 0.030 1 178 23 23 ALA C C 179.712 0.300 1 179 23 23 ALA CA C 55.172 0.300 1 180 23 23 ALA CB C 18.407 0.300 1 181 23 23 ALA N N 119.162 0.300 1 182 24 24 ASN H H 7.081 0.030 1 183 24 24 ASN HA H 4.522 0.030 1 184 24 24 ASN HB2 H 3.306 0.030 2 185 24 24 ASN HB3 H 3.173 0.030 2 186 24 24 ASN HD21 H 7.228 0.030 2 187 24 24 ASN HD22 H 7.348 0.030 2 188 24 24 ASN C C 178.899 0.300 1 189 24 24 ASN CA C 55.221 0.300 1 190 24 24 ASN CB C 36.916 0.300 1 191 24 24 ASN N N 114.730 0.300 1 192 24 24 ASN ND2 N 110.924 0.300 1 193 25 25 LEU H H 7.503 0.030 1 194 25 25 LEU HA H 4.399 0.030 1 195 25 25 LEU HB2 H 1.549 0.030 2 196 25 25 LEU HB3 H 2.215 0.030 2 197 25 25 LEU HG H 1.786 0.030 1 198 25 25 LEU HD1 H 1.020 0.030 1 199 25 25 LEU HD2 H 1.079 0.030 1 200 25 25 LEU C C 177.632 0.300 1 201 25 25 LEU CA C 57.952 0.300 1 202 25 25 LEU CB C 40.235 0.300 1 203 25 25 LEU CG C 27.419 0.300 1 204 25 25 LEU CD1 C 25.854 0.300 2 205 25 25 LEU CD2 C 22.938 0.300 2 206 25 25 LEU N N 122.841 0.300 1 207 26 26 ASN H H 8.089 0.030 1 208 26 26 ASN HA H 4.400 0.030 1 209 26 26 ASN HB2 H 2.905 0.030 2 210 26 26 ASN HB3 H 2.813 0.030 2 211 26 26 ASN HD21 H 7.584 0.030 2 212 26 26 ASN HD22 H 6.758 0.030 2 213 26 26 ASN C C 178.028 0.300 1 214 26 26 ASN CA C 56.652 0.300 1 215 26 26 ASN CB C 37.587 0.300 1 216 26 26 ASN N N 117.499 0.300 1 217 26 26 ASN ND2 N 110.748 0.300 1 218 27 27 VAL H H 7.473 0.030 1 219 27 27 VAL HA H 3.612 0.030 1 220 27 27 VAL HB H 2.088 0.030 1 221 27 27 VAL HG1 H 0.933 0.030 1 222 27 27 VAL HG2 H 1.101 0.030 1 223 27 27 VAL C C 178.400 0.300 1 224 27 27 VAL CA C 66.420 0.300 1 225 27 27 VAL CB C 32.224 0.300 1 226 27 27 VAL CG1 C 21.284 0.300 2 227 27 27 VAL CG2 C 22.602 0.300 2 228 27 27 VAL N N 118.723 0.300 1 229 28 28 HIS H H 7.803 0.030 1 230 28 28 HIS HA H 3.823 0.030 1 231 28 28 HIS HB2 H 3.233 0.030 2 232 28 28 HIS HB3 H 2.472 0.030 2 233 28 28 HIS HD2 H 6.844 0.030 1 234 28 28 HIS HE1 H 7.558 0.030 1 235 28 28 HIS C C 176.633 0.300 1 236 28 28 HIS CA C 60.129 0.300 1 237 28 28 HIS CB C 27.816 0.300 1 238 28 28 HIS CD2 C 126.432 0.300 1 239 28 28 HIS CE1 C 138.383 0.300 1 240 28 28 HIS N N 121.292 0.300 1 241 29 29 LEU H H 8.564 0.030 1 242 29 29 LEU HA H 3.832 0.030 1 243 29 29 LEU HB2 H 1.632 0.030 2 244 29 29 LEU HB3 H 1.924 0.030 2 245 29 29 LEU HG H 2.066 0.030 1 246 29 29 LEU HD1 H 1.070 0.030 1 247 29 29 LEU HD2 H 1.231 0.030 1 248 29 29 LEU C C 179.367 0.300 1 249 29 29 LEU CA C 58.183 0.300 1 250 29 29 LEU CB C 42.332 0.300 1 251 29 29 LEU CG C 27.292 0.300 1 252 29 29 LEU CD1 C 25.573 0.300 2 253 29 29 LEU CD2 C 24.755 0.300 2 254 29 29 LEU N N 116.704 0.300 1 255 30 30 ARG H H 7.239 0.030 1 256 30 30 ARG HA H 4.083 0.030 1 257 30 30 ARG HB2 H 1.916 0.030 2 258 30 30 ARG HB3 H 1.799 0.030 2 259 30 30 ARG HG2 H 1.683 0.030 2 260 30 30 ARG HG3 H 1.859 0.030 2 261 30 30 ARG HD2 H 3.196 0.030 1 262 30 30 ARG HD3 H 3.196 0.030 1 263 30 30 ARG C C 178.363 0.300 1 264 30 30 ARG CA C 58.258 0.300 1 265 30 30 ARG CB C 29.900 0.300 1 266 30 30 ARG CG C 27.602 0.300 1 267 30 30 ARG CD C 43.695 0.300 1 268 30 30 ARG N N 117.034 0.300 1 269 31 31 LYS H H 7.880 0.030 1 270 31 31 LYS HA H 3.953 0.030 1 271 31 31 LYS HB2 H 1.357 0.030 1 272 31 31 LYS HB3 H 1.357 0.030 1 273 31 31 LYS HG2 H 1.143 0.030 2 274 31 31 LYS HD2 H 1.380 0.030 2 275 31 31 LYS HE2 H 2.839 0.030 1 276 31 31 LYS HE3 H 2.839 0.030 1 277 31 31 LYS C C 177.821 0.300 1 278 31 31 LYS CA C 57.763 0.300 1 279 31 31 LYS CB C 31.579 0.300 1 280 31 31 LYS CG C 24.725 0.300 1 281 31 31 LYS CD C 29.142 0.300 1 282 31 31 LYS CE C 41.919 0.300 1 283 31 31 LYS N N 117.799 0.300 1 284 32 32 HIS H H 7.261 0.030 1 285 32 32 HIS HA H 4.735 0.030 1 286 32 32 HIS HB2 H 3.096 0.030 2 287 32 32 HIS HB3 H 3.268 0.030 2 288 32 32 HIS HD2 H 6.616 0.030 1 289 32 32 HIS HE1 H 7.939 0.030 1 290 32 32 HIS C C 175.591 0.300 1 291 32 32 HIS CA C 55.492 0.300 1 292 32 32 HIS CB C 28.730 0.300 1 293 32 32 HIS CD2 C 127.287 0.300 1 294 32 32 HIS CE1 C 139.611 0.300 1 295 32 32 HIS N N 115.375 0.300 1 296 33 33 THR H H 7.788 0.030 1 297 33 33 THR HA H 4.313 0.030 1 298 33 33 THR HB H 4.267 0.030 1 299 33 33 THR HG2 H 1.224 0.030 1 300 33 33 THR C C 175.172 0.300 1 301 33 33 THR CA C 62.695 0.300 1 302 33 33 THR CB C 69.720 0.300 1 303 33 33 THR CG2 C 21.581 0.300 1 304 33 33 THR N N 113.439 0.300 1 305 34 34 GLY H H 8.367 0.030 1 306 34 34 GLY HA2 H 3.972 0.030 2 307 34 34 GLY HA3 H 3.930 0.030 2 308 34 34 GLY C C 173.763 0.300 1 309 34 34 GLY CA C 45.313 0.300 1 310 34 34 GLY N N 111.367 0.300 1 311 35 35 GLU H H 8.035 0.030 1 312 35 35 GLU HA H 4.097 0.030 1 313 35 35 GLU HB2 H 1.832 0.030 1 314 35 35 GLU HB3 H 1.832 0.030 1 315 35 35 GLU HG2 H 1.961 0.030 2 316 35 35 GLU HG3 H 2.109 0.030 2 317 35 35 GLU C C 175.135 0.300 1 318 35 35 GLU CA C 56.487 0.300 1 319 35 35 GLU CB C 30.464 0.300 1 320 35 35 GLU CG C 36.248 0.300 1 321 35 35 GLU N N 121.131 0.300 1 322 36 36 LYS H H 7.857 0.030 1 323 36 36 LYS HA H 4.380 0.030 1 324 36 36 LYS HB2 H 1.573 0.030 1 325 36 36 LYS HB3 H 1.573 0.030 1 326 36 36 LYS HG2 H 1.182 0.030 2 327 36 36 LYS HG3 H 1.298 0.030 2 328 36 36 LYS HD2 H 1.521 0.030 2 329 36 36 LYS HE2 H 2.856 0.030 1 330 36 36 LYS HE3 H 2.856 0.030 1 331 36 36 LYS C C 175.347 0.300 1 332 36 36 LYS CA C 55.514 0.300 1 333 36 36 LYS CB C 34.295 0.300 1 334 36 36 LYS CG C 24.746 0.300 1 335 36 36 LYS CD C 29.254 0.300 1 336 36 36 LYS CE C 42.009 0.300 1 337 36 36 LYS N N 120.467 0.300 1 338 37 37 PHE H H 8.559 0.030 1 339 37 37 PHE HA H 4.522 0.030 1 340 37 37 PHE HB2 H 2.859 0.030 1 341 37 37 PHE HB3 H 2.859 0.030 1 342 37 37 PHE HD1 H 7.054 0.030 1 343 37 37 PHE HD2 H 7.054 0.030 1 344 37 37 PHE HE1 H 7.287 0.030 1 345 37 37 PHE HE2 H 7.287 0.030 1 346 37 37 PHE HZ H 7.294 0.030 1 347 37 37 PHE C C 173.803 0.300 1 348 37 37 PHE CA C 57.667 0.300 1 349 37 37 PHE CB C 40.544 0.300 1 350 37 37 PHE CD1 C 131.455 0.300 1 351 37 37 PHE CD2 C 131.455 0.300 1 352 37 37 PHE CE1 C 131.376 0.300 1 353 37 37 PHE CE2 C 131.376 0.300 1 354 37 37 PHE CZ C 129.787 0.300 1 355 37 37 PHE N N 121.383 0.300 1 356 38 38 ALA H H 8.574 0.030 1 357 38 38 ALA HA H 4.898 0.030 1 358 38 38 ALA HB H 1.360 0.030 1 359 38 38 ALA C C 175.891 0.300 1 360 38 38 ALA CA C 50.673 0.300 1 361 38 38 ALA CB C 21.459 0.300 1 362 38 38 ALA N N 125.410 0.300 1 363 39 39 CYS H H 8.412 0.030 1 364 39 39 CYS HA H 4.265 0.030 1 365 39 39 CYS HB2 H 2.807 0.030 2 366 39 39 CYS HB3 H 3.455 0.030 2 367 39 39 CYS C C 175.285 0.300 1 368 39 39 CYS CA C 60.601 0.300 1 369 39 39 CYS CB C 30.491 0.300 1 370 39 39 CYS N N 125.225 0.300 1 371 40 40 ASP H H 8.187 0.030 1 372 40 40 ASP HA H 4.424 0.030 1 373 40 40 ASP HB2 H 1.570 0.030 2 374 40 40 ASP HB3 H 2.174 0.030 2 375 40 40 ASP C C 176.611 0.300 1 376 40 40 ASP CA C 56.027 0.300 1 377 40 40 ASP CB C 41.283 0.300 1 378 40 40 ASP N N 125.702 0.300 1 379 41 41 TYR H H 9.811 0.030 1 380 41 41 TYR HA H 4.523 0.030 1 381 41 41 TYR HB2 H 1.321 0.030 2 382 41 41 TYR HB3 H 2.650 0.030 2 383 41 41 TYR HD1 H 6.896 0.030 1 384 41 41 TYR HD2 H 6.896 0.030 1 385 41 41 TYR HE1 H 6.796 0.030 1 386 41 41 TYR HE2 H 6.796 0.030 1 387 41 41 TYR C C 174.908 0.300 1 388 41 41 TYR CA C 57.752 0.300 1 389 41 41 TYR CB C 38.300 0.300 1 390 41 41 TYR CD1 C 132.864 0.300 1 391 41 41 TYR CD2 C 132.864 0.300 1 392 41 41 TYR CE1 C 118.185 0.300 1 393 41 41 TYR CE2 C 118.185 0.300 1 394 41 41 TYR N N 120.579 0.300 1 395 42 42 CYS H H 8.000 0.030 1 396 42 42 CYS HA H 5.011 0.030 1 397 42 42 CYS HB2 H 3.362 0.030 2 398 42 42 CYS HB3 H 3.489 0.030 2 399 42 42 CYS C C 173.447 0.300 1 400 42 42 CYS CA C 58.695 0.300 1 401 42 42 CYS CB C 30.154 0.300 1 402 42 42 CYS N N 119.670 0.300 1 403 43 43 SER H H 8.146 0.030 1 404 43 43 SER HA H 4.556 0.030 1 405 43 43 SER HB2 H 3.964 0.030 2 406 43 43 SER HB3 H 4.154 0.030 2 407 43 43 SER C C 174.033 0.300 1 408 43 43 SER CA C 59.683 0.300 1 409 43 43 SER CB C 63.715 0.300 1 410 43 43 SER N N 111.589 0.300 1 411 44 44 PHE H H 9.218 0.030 1 412 44 44 PHE HA H 4.313 0.030 1 413 44 44 PHE HB2 H 2.286 0.030 2 414 44 44 PHE HB3 H 3.029 0.030 2 415 44 44 PHE HD1 H 6.675 0.030 1 416 44 44 PHE HD2 H 6.675 0.030 1 417 44 44 PHE HE1 H 7.202 0.030 1 418 44 44 PHE HE2 H 7.202 0.030 1 419 44 44 PHE HZ H 6.990 0.030 1 420 44 44 PHE C C 174.534 0.300 1 421 44 44 PHE CA C 60.569 0.300 1 422 44 44 PHE CB C 41.351 0.300 1 423 44 44 PHE CD1 C 131.281 0.300 1 424 44 44 PHE CD2 C 131.281 0.300 1 425 44 44 PHE CE1 C 130.429 0.300 1 426 44 44 PHE CE2 C 130.429 0.300 1 427 44 44 PHE CZ C 129.468 0.300 1 428 44 44 PHE N N 127.935 0.300 1 429 45 45 THR H H 7.154 0.030 1 430 45 45 THR HA H 4.985 0.030 1 431 45 45 THR HB H 3.928 0.030 1 432 45 45 THR HG2 H 1.133 0.030 1 433 45 45 THR C C 171.870 0.300 1 434 45 45 THR CA C 59.227 0.300 1 435 45 45 THR CB C 72.665 0.300 1 436 45 45 THR CG2 C 21.449 0.300 1 437 45 45 THR N N 117.999 0.300 1 438 46 46 CYS H H 8.660 0.030 1 439 46 46 CYS HA H 4.794 0.030 1 440 46 46 CYS HB2 H 3.221 0.030 2 441 46 46 CYS HB3 H 2.835 0.030 2 442 46 46 CYS C C 173.590 0.300 1 443 46 46 CYS CA C 56.731 0.300 1 444 46 46 CYS CB C 30.585 0.300 1 445 46 46 CYS N N 113.716 0.300 1 446 47 47 LEU H H 8.720 0.030 1 447 47 47 LEU HA H 4.819 0.030 1 448 47 47 LEU HB2 H 1.840 0.030 2 449 47 47 LEU HB3 H 1.715 0.030 2 450 47 47 LEU HG H 1.647 0.030 1 451 47 47 LEU HD1 H 0.918 0.030 1 452 47 47 LEU HD2 H 0.851 0.030 1 453 47 47 LEU C C 176.941 0.300 1 454 47 47 LEU CA C 55.512 0.300 1 455 47 47 LEU CB C 43.004 0.300 1 456 47 47 LEU CG C 27.185 0.300 1 457 47 47 LEU CD1 C 25.250 0.300 2 458 47 47 LEU CD2 C 23.207 0.300 2 459 47 47 LEU N N 117.165 0.300 1 460 48 48 SER H H 7.585 0.030 1 461 48 48 SER HA H 4.651 0.030 1 462 48 48 SER HB2 H 3.693 0.030 2 463 48 48 SER HB3 H 3.904 0.030 2 464 48 48 SER C C 173.797 0.300 1 465 48 48 SER CA C 56.579 0.300 1 466 48 48 SER CB C 65.932 0.300 1 467 48 48 SER N N 112.100 0.300 1 468 49 49 LYS H H 8.573 0.030 1 469 49 49 LYS HA H 3.237 0.030 1 470 49 49 LYS HB2 H 1.527 0.030 2 471 49 49 LYS HB3 H 1.432 0.030 2 472 49 49 LYS HG2 H 1.087 0.030 1 473 49 49 LYS HG3 H 1.087 0.030 1 474 49 49 LYS HD2 H 1.598 0.030 1 475 49 49 LYS HD3 H 1.598 0.030 1 476 49 49 LYS HE2 H 2.953 0.030 1 477 49 49 LYS HE3 H 2.953 0.030 1 478 49 49 LYS C C 179.252 0.300 1 479 49 49 LYS CA C 59.157 0.300 1 480 49 49 LYS CB C 31.999 0.300 1 481 49 49 LYS CG C 25.167 0.300 1 482 49 49 LYS CD C 29.235 0.300 1 483 49 49 LYS CE C 42.037 0.300 1 484 49 49 LYS N N 125.663 0.300 1 485 50 50 GLY HA2 H 3.863 0.030 2 486 50 50 GLY HA3 H 3.795 0.030 2 487 50 50 GLY C C 176.715 0.300 1 488 50 50 GLY CA C 47.009 0.300 1 489 51 51 HIS H H 7.674 0.030 1 490 51 51 HIS HA H 4.546 0.030 1 491 51 51 HIS HB2 H 3.316 0.030 1 492 51 51 HIS HB3 H 3.316 0.030 1 493 51 51 HIS HD2 H 7.102 0.030 1 494 51 51 HIS C C 178.437 0.300 1 495 51 51 HIS CA C 58.364 0.300 1 496 51 51 HIS CB C 31.701 0.300 1 497 51 51 HIS CD2 C 117.305 0.300 1 498 51 51 HIS N N 121.214 0.300 1 499 52 52 LEU H H 7.719 0.030 1 500 52 52 LEU HA H 4.368 0.030 1 501 52 52 LEU HB2 H 1.393 0.030 2 502 52 52 LEU HB3 H 2.094 0.030 2 503 52 52 LEU HG H 1.844 0.030 1 504 52 52 LEU HD1 H 1.092 0.030 1 505 52 52 LEU HD2 H 1.027 0.030 1 506 52 52 LEU C C 177.552 0.300 1 507 52 52 LEU CA C 58.094 0.300 1 508 52 52 LEU CB C 41.378 0.300 1 509 52 52 LEU CG C 26.836 0.300 1 510 52 52 LEU CD1 C 22.549 0.300 2 511 52 52 LEU CD2 C 26.325 0.300 2 512 52 52 LEU N N 123.614 0.300 1 513 53 53 LYS H H 7.963 0.030 1 514 53 53 LYS HA H 4.010 0.030 1 515 53 53 LYS HB2 H 1.986 0.030 1 516 53 53 LYS HB3 H 1.986 0.030 1 517 53 53 LYS HG2 H 1.411 0.030 2 518 53 53 LYS HG3 H 1.572 0.030 2 519 53 53 LYS HD2 H 1.700 0.030 1 520 53 53 LYS HD3 H 1.700 0.030 1 521 53 53 LYS HE2 H 2.976 0.030 1 522 53 53 LYS HE3 H 2.976 0.030 1 523 53 53 LYS C C 178.987 0.300 1 524 53 53 LYS CA C 60.172 0.300 1 525 53 53 LYS CB C 32.534 0.300 1 526 53 53 LYS CG C 24.954 0.300 1 527 53 53 LYS CD C 29.524 0.300 1 528 53 53 LYS CE C 42.146 0.300 1 529 53 53 LYS N N 119.241 0.300 1 530 54 54 VAL H H 7.445 0.030 1 531 54 54 VAL HA H 3.775 0.030 1 532 54 54 VAL HB H 2.133 0.030 1 533 54 54 VAL HG1 H 0.973 0.030 1 534 54 54 VAL HG2 H 1.100 0.030 1 535 54 54 VAL C C 177.548 0.300 1 536 54 54 VAL CA C 66.094 0.300 1 537 54 54 VAL CB C 31.996 0.300 1 538 54 54 VAL CG1 C 21.069 0.300 2 539 54 54 VAL CG2 C 22.614 0.300 2 540 54 54 VAL N N 117.831 0.300 1 541 55 55 HIS H H 7.813 0.030 1 542 55 55 HIS HA H 4.054 0.030 1 543 55 55 HIS HB2 H 2.599 0.030 2 544 55 55 HIS HB3 H 3.459 0.030 2 545 55 55 HIS HD2 H 7.134 0.030 1 546 55 55 HIS HE1 H 7.490 0.030 1 547 55 55 HIS C C 176.478 0.300 1 548 55 55 HIS CA C 59.979 0.300 1 549 55 55 HIS CB C 28.099 0.300 1 550 55 55 HIS CD2 C 127.243 0.300 1 551 55 55 HIS CE1 C 138.602 0.300 1 552 55 55 HIS N N 119.170 0.300 1 553 56 56 ILE H H 8.687 0.030 1 554 56 56 ILE HA H 3.465 0.030 1 555 56 56 ILE HB H 2.049 0.030 1 556 56 56 ILE HG12 H 2.330 0.030 2 557 56 56 ILE HG13 H 1.575 0.030 2 558 56 56 ILE HG2 H 1.082 0.030 1 559 56 56 ILE HD1 H 1.232 0.030 1 560 56 56 ILE C C 178.426 0.300 1 561 56 56 ILE CA C 66.699 0.300 1 562 56 56 ILE CB C 38.409 0.300 1 563 56 56 ILE CG1 C 31.172 0.300 1 564 56 56 ILE CG2 C 17.963 0.300 1 565 56 56 ILE CD1 C 14.430 0.300 1 566 56 56 ILE N N 118.844 0.300 1 567 57 57 GLU H H 7.896 0.030 1 568 57 57 GLU HA H 3.893 0.030 1 569 57 57 GLU HB2 H 2.128 0.030 2 570 57 57 GLU HB3 H 2.019 0.030 2 571 57 57 GLU HG2 H 2.431 0.030 2 572 57 57 GLU HG3 H 2.260 0.030 2 573 57 57 GLU C C 177.802 0.300 1 574 57 57 GLU CA C 59.001 0.300 1 575 57 57 GLU CB C 29.725 0.300 1 576 57 57 GLU CG C 36.457 0.300 1 577 57 57 GLU N N 117.705 0.300 1 578 58 58 ARG H H 8.092 0.030 1 579 58 58 ARG HA H 4.087 0.030 1 580 58 58 ARG HB2 H 1.820 0.030 2 581 58 58 ARG HB3 H 1.734 0.030 2 582 58 58 ARG HG2 H 1.551 0.030 2 583 58 58 ARG HG3 H 1.777 0.030 2 584 58 58 ARG HD2 H 3.087 0.030 1 585 58 58 ARG HD3 H 3.087 0.030 1 586 58 58 ARG C C 178.149 0.300 1 587 58 58 ARG CA C 58.500 0.300 1 588 58 58 ARG CB C 31.271 0.300 1 589 58 58 ARG CG C 27.709 0.300 1 590 58 58 ARG CD C 43.451 0.300 1 591 58 58 ARG N N 115.708 0.300 1 592 59 59 VAL H H 8.151 0.030 1 593 59 59 VAL HA H 3.710 0.030 1 594 59 59 VAL HB H 0.736 0.030 1 595 59 59 VAL HG1 H 0.471 0.030 1 596 59 59 VAL HG2 H 0.250 0.030 1 597 59 59 VAL C C 176.387 0.300 1 598 59 59 VAL CA C 64.095 0.300 1 599 59 59 VAL CB C 32.601 0.300 1 600 59 59 VAL CG1 C 22.266 0.300 2 601 59 59 VAL CG2 C 21.144 0.300 2 602 59 59 VAL N N 115.787 0.300 1 603 60 60 HIS H H 7.343 0.030 1 604 60 60 HIS HA H 4.943 0.030 1 605 60 60 HIS HB2 H 2.810 0.030 2 606 60 60 HIS HB3 H 3.033 0.030 2 607 60 60 HIS HD2 H 6.645 0.030 1 608 60 60 HIS HE1 H 7.925 0.030 1 609 60 60 HIS C C 174.629 0.300 1 610 60 60 HIS CA C 54.100 0.300 1 611 60 60 HIS CB C 28.274 0.300 1 612 60 60 HIS CD2 C 127.799 0.300 1 613 60 60 HIS CE1 C 139.941 0.300 1 614 60 60 HIS N N 116.322 0.300 1 615 61 61 LYS H H 7.417 0.030 1 616 61 61 LYS HA H 4.166 0.030 1 617 61 61 LYS HB2 H 1.871 0.030 2 618 61 61 LYS HB3 H 1.837 0.030 2 619 61 61 LYS HG2 H 1.374 0.030 2 620 61 61 LYS HG3 H 1.326 0.030 2 621 61 61 LYS HD2 H 1.654 0.030 2 622 61 61 LYS HE2 H 2.961 0.030 1 623 61 61 LYS HE3 H 2.961 0.030 1 624 61 61 LYS C C 176.750 0.300 1 625 61 61 LYS CA C 57.424 0.300 1 626 61 61 LYS CB C 32.373 0.300 1 627 61 61 LYS CG C 24.981 0.300 1 628 61 61 LYS CD C 29.102 0.300 1 629 61 61 LYS CE C 42.331 0.300 1 630 61 61 LYS N N 118.912 0.300 1 631 62 62 LYS H H 8.024 0.030 1 632 62 62 LYS HA H 4.333 0.030 1 633 62 62 LYS HB2 H 1.809 0.030 2 634 62 62 LYS HB3 H 1.713 0.030 2 635 62 62 LYS HG2 H 1.346 0.030 2 636 62 62 LYS HE2 H 2.927 0.030 2 637 62 62 LYS C C 176.316 0.300 1 638 62 62 LYS CA C 56.041 0.300 1 639 62 62 LYS CB C 32.383 0.300 1 640 62 62 LYS CG C 25.036 0.300 1 641 62 62 LYS CD C 28.949 0.300 1 642 62 62 LYS CE C 42.240 0.300 1 643 62 62 LYS N N 119.187 0.300 1 644 63 63 ILE H H 7.910 0.030 1 645 63 63 ILE HA H 4.116 0.030 1 646 63 63 ILE HB H 1.780 0.030 1 647 63 63 ILE HG12 H 1.304 0.030 2 648 63 63 ILE HG13 H 1.029 0.030 2 649 63 63 ILE HG2 H 0.751 0.030 1 650 63 63 ILE HD1 H 0.676 0.030 1 651 63 63 ILE C C 176.088 0.300 1 652 63 63 ILE CA C 60.932 0.300 1 653 63 63 ILE CB C 38.850 0.300 1 654 63 63 ILE CG1 C 27.110 0.300 1 655 63 63 ILE CG2 C 17.602 0.300 1 656 63 63 ILE CD1 C 12.886 0.300 1 657 63 63 ILE N N 121.003 0.300 1 658 64 64 LYS H H 8.291 0.030 1 659 64 64 LYS HA H 4.389 0.030 1 660 64 64 LYS HB2 H 1.689 0.030 1 661 64 64 LYS HB3 H 1.689 0.030 1 662 64 64 LYS HG2 H 1.346 0.030 2 663 64 64 LYS HG3 H 1.442 0.030 2 664 64 64 LYS HE2 H 2.932 0.030 2 665 64 64 LYS C C 175.965 0.300 1 666 64 64 LYS CA C 56.107 0.300 1 667 64 64 LYS CB C 33.336 0.300 1 668 64 64 LYS CG C 25.128 0.300 1 669 64 64 LYS N N 124.402 0.300 1 670 65 65 GLN HA H 4.482 0.030 1 671 65 65 GLN HB2 H 1.840 0.030 2 672 65 65 GLN HB3 H 2.202 0.030 2 673 65 65 GLN HG2 H 2.122 0.030 2 674 65 65 GLN HG3 H 2.308 0.030 2 675 65 65 GLN HE21 H 7.441 0.030 2 676 65 65 GLN HE22 H 6.719 0.030 2 677 65 65 GLN C C 174.697 0.300 1 678 65 65 GLN CA C 54.916 0.300 1 679 65 65 GLN CB C 30.142 0.300 1 680 65 65 GLN CG C 33.610 0.300 1 681 65 65 GLN NE2 N 111.606 0.300 1 682 66 66 HIS H H 8.269 0.030 1 683 66 66 HIS HA H 5.128 0.030 1 684 66 66 HIS HB2 H 2.851 0.030 1 685 66 66 HIS HB3 H 2.851 0.030 1 686 66 66 HIS HD2 H 6.769 0.030 1 687 66 66 HIS HE1 H 7.699 0.030 1 688 66 66 HIS C C 174.465 0.300 1 689 66 66 HIS CA C 54.966 0.300 1 690 66 66 HIS CB C 32.426 0.300 1 691 66 66 HIS CD2 C 121.878 0.300 1 692 66 66 HIS CE1 C 138.254 0.300 1 693 66 66 HIS N N 119.250 0.300 1 694 67 67 CYS H H 8.984 0.030 1 695 67 67 CYS HA H 4.443 0.030 1 696 67 67 CYS HB2 H 2.886 0.030 2 697 67 67 CYS HB3 H 3.397 0.030 2 698 67 67 CYS C C 177.552 0.300 1 699 67 67 CYS CA C 60.073 0.300 1 700 67 67 CYS CB C 29.872 0.300 1 701 67 67 CYS N N 124.439 0.300 1 702 68 68 ARG H H 8.901 0.030 1 703 68 68 ARG HA H 4.159 0.030 1 704 68 68 ARG HB2 H 1.589 0.030 2 705 68 68 ARG HB3 H 1.541 0.030 2 706 68 68 ARG HG2 H 0.594 0.030 2 707 68 68 ARG HG3 H 1.231 0.030 2 708 68 68 ARG HD2 H 2.930 0.030 2 709 68 68 ARG HD3 H 2.863 0.030 2 710 68 68 ARG C C 176.120 0.300 1 711 68 68 ARG CA C 57.852 0.300 1 712 68 68 ARG CB C 29.362 0.300 1 713 68 68 ARG CG C 26.069 0.300 1 714 68 68 ARG CD C 43.339 0.300 1 715 68 68 ARG N N 129.547 0.300 1 716 69 69 PHE H H 9.133 0.030 1 717 69 69 PHE HA H 4.440 0.030 1 718 69 69 PHE HB2 H 1.649 0.030 2 719 69 69 PHE HB3 H 2.524 0.030 2 720 69 69 PHE HD1 H 7.093 0.030 1 721 69 69 PHE HD2 H 7.093 0.030 1 722 69 69 PHE HE1 H 7.300 0.030 1 723 69 69 PHE HE2 H 7.300 0.030 1 724 69 69 PHE HZ H 7.296 0.030 1 725 69 69 PHE C C 176.473 0.300 1 726 69 69 PHE CA C 59.683 0.300 1 727 69 69 PHE CB C 37.964 0.300 1 728 69 69 PHE CD1 C 131.680 0.300 1 729 69 69 PHE CD2 C 131.680 0.300 1 730 69 69 PHE CE1 C 131.271 0.300 1 731 69 69 PHE CE2 C 131.271 0.300 1 732 69 69 PHE CZ C 129.824 0.300 1 733 69 69 PHE N N 121.051 0.300 1 734 70 70 CYS H H 8.328 0.030 1 735 70 70 CYS HA H 5.171 0.030 1 736 70 70 CYS HB2 H 3.071 0.030 2 737 70 70 CYS HB3 H 3.496 0.030 2 738 70 70 CYS C C 175.139 0.300 1 739 70 70 CYS CA C 58.875 0.300 1 740 70 70 CYS CB C 31.647 0.300 1 741 70 70 CYS N N 117.857 0.300 1 742 71 71 LYS H H 8.267 0.030 1 743 71 71 LYS HA H 4.219 0.030 1 744 71 71 LYS HB2 H 2.018 0.030 2 745 71 71 LYS HB3 H 2.165 0.030 2 746 71 71 LYS HG2 H 1.377 0.030 2 747 71 71 LYS HG3 H 1.286 0.030 2 748 71 71 LYS HD2 H 1.634 0.030 2 749 71 71 LYS HD3 H 1.565 0.030 2 750 71 71 LYS HE2 H 2.911 0.030 2 751 71 71 LYS C C 175.896 0.300 1 752 71 71 LYS CA C 58.198 0.300 1 753 71 71 LYS CB C 29.820 0.300 1 754 71 71 LYS CG C 25.370 0.300 1 755 71 71 LYS CD C 28.840 0.300 1 756 71 71 LYS CE C 42.334 0.300 1 757 71 71 LYS N N 116.784 0.300 1 758 72 72 LYS H H 8.143 0.030 1 759 72 72 LYS HA H 4.089 0.030 1 760 72 72 LYS HB2 H 1.400 0.030 2 761 72 72 LYS HB3 H 1.643 0.030 2 762 72 72 LYS HG2 H 1.219 0.030 2 763 72 72 LYS HG3 H 1.530 0.030 2 764 72 72 LYS HD2 H 1.528 0.030 2 765 72 72 LYS HD3 H 1.502 0.030 2 766 72 72 LYS HE2 H 2.900 0.030 1 767 72 72 LYS HE3 H 2.900 0.030 1 768 72 72 LYS C C 175.308 0.300 1 769 72 72 LYS CA C 58.474 0.300 1 770 72 72 LYS CB C 34.093 0.300 1 771 72 72 LYS CG C 26.365 0.300 1 772 72 72 LYS CD C 29.255 0.300 1 773 72 72 LYS CE C 42.238 0.300 1 774 72 72 LYS N N 123.003 0.300 1 775 73 73 LYS H H 8.033 0.030 1 776 73 73 LYS HA H 4.634 0.030 1 777 73 73 LYS HB2 H 1.463 0.030 2 778 73 73 LYS HB3 H 1.421 0.030 2 779 73 73 LYS HG2 H 1.193 0.030 2 780 73 73 LYS HG3 H 1.048 0.030 2 781 73 73 LYS HD2 H 1.499 0.030 1 782 73 73 LYS HD3 H 1.499 0.030 1 783 73 73 LYS HE2 H 2.855 0.030 1 784 73 73 LYS HE3 H 2.855 0.030 1 785 73 73 LYS C C 175.480 0.300 1 786 73 73 LYS CA C 55.759 0.300 1 787 73 73 LYS CB C 34.805 0.300 1 788 73 73 LYS CG C 24.940 0.300 1 789 73 73 LYS CD C 29.443 0.300 1 790 73 73 LYS CE C 41.983 0.300 1 791 73 73 LYS N N 121.443 0.300 1 792 74 74 TYR H H 8.498 0.030 1 793 74 74 TYR HA H 4.513 0.030 1 794 74 74 TYR HB2 H 3.075 0.030 2 795 74 74 TYR HB3 H 2.450 0.030 2 796 74 74 TYR HD1 H 6.990 0.030 1 797 74 74 TYR HD2 H 6.990 0.030 1 798 74 74 TYR HE1 H 6.239 0.030 1 799 74 74 TYR HE2 H 6.239 0.030 1 800 74 74 TYR C C 175.007 0.300 1 801 74 74 TYR CA C 58.266 0.300 1 802 74 74 TYR CB C 43.493 0.300 1 803 74 74 TYR CD1 C 132.812 0.300 1 804 74 74 TYR CD2 C 132.812 0.300 1 805 74 74 TYR CE1 C 117.586 0.300 1 806 74 74 TYR CE2 C 117.586 0.300 1 807 74 74 TYR N N 120.120 0.300 1 808 75 75 SER HA H 4.443 0.030 1 809 75 75 SER HB2 H 3.967 0.030 2 810 75 75 SER HB3 H 3.881 0.030 2 811 75 75 SER C C 173.399 0.300 1 812 75 75 SER CA C 59.902 0.300 1 813 75 75 SER CB C 63.769 0.300 1 814 76 76 ASP H H 7.781 0.030 1 815 76 76 ASP HA H 4.951 0.030 1 816 76 76 ASP HB2 H 2.739 0.030 2 817 76 76 ASP HB3 H 2.945 0.030 2 818 76 76 ASP C C 176.507 0.300 1 819 76 76 ASP CA C 52.826 0.300 1 820 76 76 ASP CB C 43.456 0.300 1 821 76 76 ASP N N 119.568 0.300 1 822 77 77 VAL H H 8.860 0.030 1 823 77 77 VAL HA H 3.773 0.030 1 824 77 77 VAL HB H 2.138 0.030 1 825 77 77 VAL HG1 H 0.993 0.030 1 826 77 77 VAL HG2 H 1.065 0.030 1 827 77 77 VAL C C 176.567 0.300 1 828 77 77 VAL CA C 65.560 0.300 1 829 77 77 VAL CB C 31.996 0.300 1 830 77 77 VAL CG1 C 20.667 0.300 2 831 77 77 VAL CG2 C 22.280 0.300 2 832 77 77 VAL N N 125.505 0.300 1 833 78 78 LYS H H 8.423 0.030 1 834 78 78 LYS HA H 3.974 0.030 1 835 78 78 LYS HB2 H 1.890 0.030 2 836 78 78 LYS HB3 H 1.761 0.030 2 837 78 78 LYS HG2 H 1.385 0.030 2 838 78 78 LYS HG3 H 1.531 0.030 2 839 78 78 LYS HE2 H 3.006 0.030 1 840 78 78 LYS HE3 H 3.006 0.030 1 841 78 78 LYS C C 180.020 0.300 1 842 78 78 LYS CA C 59.997 0.300 1 843 78 78 LYS CB C 31.634 0.300 1 844 78 78 LYS CG C 25.205 0.300 1 845 78 78 LYS CD C 29.107 0.300 1 846 78 78 LYS CE C 41.970 0.300 1 847 78 78 LYS N N 120.827 0.300 1 848 79 79 ASN H H 8.003 0.030 1 849 79 79 ASN HA H 4.510 0.030 1 850 79 79 ASN HB2 H 2.780 0.030 2 851 79 79 ASN HB3 H 3.054 0.030 2 852 79 79 ASN HD21 H 8.332 0.030 2 853 79 79 ASN HD22 H 7.180 0.030 2 854 79 79 ASN C C 177.505 0.300 1 855 79 79 ASN CA C 55.330 0.300 1 856 79 79 ASN CB C 38.313 0.300 1 857 79 79 ASN N N 117.382 0.300 1 858 79 79 ASN ND2 N 114.894 0.300 1 859 80 80 LEU H H 7.455 0.030 1 860 80 80 LEU HA H 3.430 0.030 1 861 80 80 LEU HB2 H 1.272 0.030 2 862 80 80 LEU HB3 H 2.150 0.030 2 863 80 80 LEU HG H 1.592 0.030 1 864 80 80 LEU HD1 H 0.944 0.030 1 865 80 80 LEU HD2 H 0.986 0.030 1 866 80 80 LEU C C 177.324 0.300 1 867 80 80 LEU CA C 58.194 0.300 1 868 80 80 LEU CB C 40.974 0.300 1 869 80 80 LEU CG C 27.347 0.300 1 870 80 80 LEU CD1 C 26.379 0.300 2 871 80 80 LEU CD2 C 22.589 0.300 2 872 80 80 LEU N N 123.980 0.300 1 873 81 81 ILE H H 8.434 0.030 1 874 81 81 ILE HA H 3.638 0.030 1 875 81 81 ILE HB H 1.871 0.030 1 876 81 81 ILE HG12 H 1.689 0.030 2 877 81 81 ILE HG13 H 1.313 0.030 2 878 81 81 ILE HG2 H 0.935 0.030 1 879 81 81 ILE HD1 H 0.849 0.030 1 880 81 81 ILE C C 178.595 0.300 1 881 81 81 ILE CA C 65.093 0.300 1 882 81 81 ILE CB C 37.709 0.300 1 883 81 81 ILE CG1 C 29.039 0.300 1 884 81 81 ILE CG2 C 17.172 0.300 1 885 81 81 ILE CD1 C 12.835 0.300 1 886 81 81 ILE N N 119.087 0.300 1 887 82 82 LYS H H 7.372 0.030 1 888 82 82 LYS HA H 3.943 0.030 1 889 82 82 LYS HB2 H 1.858 0.030 1 890 82 82 LYS HB3 H 1.858 0.030 1 891 82 82 LYS HG2 H 1.518 0.030 2 892 82 82 LYS HG3 H 1.424 0.030 2 893 82 82 LYS HD2 H 1.745 0.030 2 894 82 82 LYS HD3 H 1.673 0.030 2 895 82 82 LYS HE2 H 3.008 0.030 2 896 82 82 LYS C C 177.283 0.300 1 897 82 82 LYS CA C 59.495 0.300 1 898 82 82 LYS CB C 32.655 0.300 1 899 82 82 LYS CG C 25.048 0.300 1 900 82 82 LYS CD C 29.200 0.300 1 901 82 82 LYS CE C 42.199 0.300 1 902 82 82 LYS N N 119.684 0.300 1 903 83 83 HIS H H 7.621 0.030 1 904 83 83 HIS HA H 4.352 0.030 1 905 83 83 HIS HB2 H 2.989 0.030 2 906 83 83 HIS HB3 H 3.320 0.030 2 907 83 83 HIS HD2 H 7.065 0.030 1 908 83 83 HIS HE1 H 7.829 0.030 1 909 83 83 HIS C C 176.398 0.300 1 910 83 83 HIS CA C 59.293 0.300 1 911 83 83 HIS CB C 27.534 0.300 1 912 83 83 HIS CD2 C 127.094 0.300 1 913 83 83 HIS CE1 C 139.190 0.300 1 914 83 83 HIS N N 117.811 0.300 1 915 84 84 ILE H H 8.592 0.030 1 916 84 84 ILE HA H 3.381 0.030 1 917 84 84 ILE HB H 1.986 0.030 1 918 84 84 ILE HG12 H 2.234 0.030 2 919 84 84 ILE HG13 H 1.591 0.030 2 920 84 84 ILE HG2 H 1.077 0.030 1 921 84 84 ILE HD1 H 1.174 0.030 1 922 84 84 ILE C C 178.404 0.300 1 923 84 84 ILE CA C 66.626 0.300 1 924 84 84 ILE CB C 38.232 0.300 1 925 84 84 ILE CG1 C 31.112 0.300 1 926 84 84 ILE CG2 C 18.083 0.300 1 927 84 84 ILE CD1 C 14.222 0.300 1 928 84 84 ILE N N 119.714 0.300 1 929 85 85 ARG H H 7.700 0.030 1 930 85 85 ARG HA H 4.048 0.030 1 931 85 85 ARG HB2 H 1.926 0.030 1 932 85 85 ARG HB3 H 1.926 0.030 1 933 85 85 ARG HG2 H 1.668 0.030 2 934 85 85 ARG HG3 H 1.777 0.030 2 935 85 85 ARG HD2 H 3.195 0.030 1 936 85 85 ARG HD3 H 3.195 0.030 1 937 85 85 ARG C C 177.765 0.300 1 938 85 85 ARG CA C 58.628 0.300 1 939 85 85 ARG CB C 29.980 0.300 1 940 85 85 ARG CG C 27.145 0.300 1 941 85 85 ARG CD C 43.421 0.300 1 942 85 85 ARG N N 118.880 0.300 1 943 86 86 ASP H H 8.183 0.030 1 944 86 86 ASP HA H 4.347 0.030 1 945 86 86 ASP HB2 H 2.642 0.030 2 946 86 86 ASP HB3 H 2.553 0.030 2 947 86 86 ASP C C 178.014 0.300 1 948 86 86 ASP CA C 56.459 0.300 1 949 86 86 ASP CB C 41.216 0.300 1 950 86 86 ASP N N 117.344 0.300 1 951 87 87 ALA H H 8.501 0.030 1 952 87 87 ALA HA H 4.186 0.030 1 953 87 87 ALA HB H 0.481 0.030 1 954 87 87 ALA C C 178.237 0.300 1 955 87 87 ALA CA C 52.829 0.300 1 956 87 87 ALA CB C 19.737 0.300 1 957 87 87 ALA N N 118.595 0.300 1 958 88 88 HIS H H 7.521 0.030 1 959 88 88 HIS HA H 4.887 0.030 1 960 88 88 HIS HB2 H 2.256 0.030 2 961 88 88 HIS HB3 H 2.668 0.030 2 962 88 88 HIS HD2 H 6.572 0.030 1 963 88 88 HIS HE1 H 8.022 0.030 1 964 88 88 HIS C C 173.782 0.300 1 965 88 88 HIS CA C 53.995 0.300 1 966 88 88 HIS CB C 29.927 0.300 1 967 88 88 HIS CD2 C 128.435 0.300 1 968 88 88 HIS CE1 C 139.610 0.300 1 969 88 88 HIS N N 113.502 0.300 1 970 89 89 ASP H H 7.925 0.030 1 971 89 89 ASP HA H 4.773 0.030 1 972 89 89 ASP HB2 H 2.708 0.030 2 973 89 89 ASP HB3 H 2.495 0.030 2 974 89 89 ASP C C 173.682 0.300 1 975 89 89 ASP CA C 53.018 0.300 1 976 89 89 ASP CB C 41.056 0.300 1 977 89 89 ASP N N 120.206 0.300 1 978 90 90 PRO HA H 4.407 0.030 1 979 90 90 PRO HB2 H 2.229 0.030 2 980 90 90 PRO HB3 H 1.993 0.030 2 981 90 90 PRO HG2 H 1.923 0.030 2 982 90 90 PRO HG3 H 2.013 0.030 2 983 90 90 PRO HD2 H 3.587 0.030 2 984 90 90 PRO HD3 H 3.650 0.030 2 985 90 90 PRO C C 177.229 0.300 1 986 90 90 PRO CA C 63.501 0.300 1 987 90 90 PRO CB C 32.091 0.300 1 988 90 90 PRO CG C 27.427 0.300 1 989 90 90 PRO CD C 50.601 0.300 1 990 91 91 GLN H H 8.497 0.030 1 991 91 91 GLN HA H 4.313 0.030 1 992 91 91 GLN HB2 H 1.945 0.030 2 993 91 91 GLN HB3 H 2.189 0.030 2 994 91 91 GLN HG2 H 2.359 0.030 1 995 91 91 GLN HG3 H 2.359 0.030 1 996 91 91 GLN HE21 H 6.778 0.030 2 997 91 91 GLN HE22 H 7.565 0.030 2 998 91 91 GLN C C 174.910 0.300 1 999 91 91 GLN CA C 55.389 0.300 1 1000 91 91 GLN CB C 29.792 0.300 1 1001 91 91 GLN CG C 33.905 0.300 1 1002 91 91 GLN N N 120.389 0.300 1 1003 91 91 GLN NE2 N 113.766 0.300 1 1004 92 92 ASP H H 7.955 0.030 1 1005 92 92 ASP HA H 4.364 0.030 1 1006 92 92 ASP HB2 H 2.646 0.030 2 1007 92 92 ASP HB3 H 2.570 0.030 2 1008 92 92 ASP C C 180.891 0.300 1 1009 92 92 ASP CA C 55.848 0.300 1 1010 92 92 ASP CB C 42.295 0.300 1 1011 92 92 ASP N N 126.893 0.300 1 stop_ save_