data_11488 ####################### # 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 11488 _BMRB_flat_file_name bmr11488.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" 547 "13C chemical shifts" 415 "15N chemical shifts" 86 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 10522.391 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSSGSSGKIFTCEYCNKVFK FKHSLQAHLRIHTNEKPYKC PQCSYASAIKANLNVHLRKH TGEKFACDYCSFTCLSKGHL KVHIERVHKKIK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 ILE 10 PHE 11 THR 12 CYS 13 GLU 14 TYR 15 CYS 16 ASN 17 LYS 18 VAL 19 PHE 20 LYS 21 PHE 22 LYS 23 HIS 24 SER 25 LEU 26 GLN 27 ALA 28 HIS 29 LEU 30 ARG 31 ILE 32 HIS 33 THR 34 ASN 35 GLU 36 LYS 37 PRO 38 TYR 39 LYS 40 CYS 41 PRO 42 GLN 43 CYS 44 SER 45 TYR 46 ALA 47 SER 48 ALA 49 ILE 50 LYS 51 ALA 52 ASN 53 LEU 54 ASN 55 VAL 56 HIS 57 LEU 58 ARG 59 LYS 60 HIS 61 THR 62 GLY 63 GLU 64 LYS 65 PHE 66 ALA 67 CYS 68 ASP 69 TYR 70 CYS 71 SER 72 PHE 73 THR 74 CYS 75 LEU 76 SER 77 LYS 78 GLY 79 HIS 80 LEU 81 LYS 82 VAL 83 HIS 84 ILE 85 GLU 86 ARG 87 VAL 88 HIS 89 LYS 90 LYS 91 ILE 92 LYS 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 2RSJ "Solution Structures Of The Dna-binding Domains Of Immune-related Zinc- Finger Protein Zfat" 100.00 92 100.00 100.00 6.56e-59 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 6.56e-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 . P061010-07 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 0.59 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 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 7 7 GLY HA2 H 3.913 0.030 1 2 7 7 GLY HA3 H 3.913 0.030 1 3 7 7 GLY C C 173.717 0.300 1 4 7 7 GLY CA C 45.273 0.300 1 5 8 8 LYS H H 8.052 0.030 1 6 8 8 LYS HA H 4.215 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 HG2 H 1.246 0.030 2 10 8 8 LYS HG3 H 1.175 0.030 2 11 8 8 LYS HD2 H 1.585 0.030 1 12 8 8 LYS HD3 H 1.585 0.030 1 13 8 8 LYS HE2 H 2.911 0.030 1 14 8 8 LYS HE3 H 2.911 0.030 1 15 8 8 LYS C C 175.267 0.300 1 16 8 8 LYS CA C 56.012 0.300 1 17 8 8 LYS CB C 33.208 0.300 1 18 8 8 LYS CG C 24.666 0.300 1 19 8 8 LYS CD C 29.033 0.300 1 20 8 8 LYS CE C 42.215 0.300 1 21 8 8 LYS N N 121.108 0.300 1 22 9 9 ILE H H 7.554 0.030 1 23 9 9 ILE HA H 4.295 0.030 1 24 9 9 ILE HB H 1.653 0.030 1 25 9 9 ILE HG12 H 1.196 0.030 2 26 9 9 ILE HG13 H 0.960 0.030 2 27 9 9 ILE HG2 H 0.699 0.030 1 28 9 9 ILE HD1 H 0.690 0.030 1 29 9 9 ILE C C 174.866 0.300 1 30 9 9 ILE CA C 59.681 0.300 1 31 9 9 ILE CB C 40.512 0.300 1 32 9 9 ILE CG1 C 26.547 0.300 1 33 9 9 ILE CG2 C 18.216 0.300 1 34 9 9 ILE CD1 C 13.155 0.300 1 35 9 9 ILE N N 118.302 0.300 1 36 10 10 PHE H H 8.487 0.030 1 37 10 10 PHE HA H 4.716 0.030 1 38 10 10 PHE HB2 H 3.084 0.030 2 39 10 10 PHE HB3 H 2.805 0.030 2 40 10 10 PHE HD1 H 7.061 0.030 1 41 10 10 PHE HD2 H 7.061 0.030 1 42 10 10 PHE HE1 H 7.325 0.030 1 43 10 10 PHE HE2 H 7.325 0.030 1 44 10 10 PHE HZ H 7.335 0.030 1 45 10 10 PHE C C 174.690 0.300 1 46 10 10 PHE CA C 57.203 0.300 1 47 10 10 PHE CB C 40.619 0.300 1 48 10 10 PHE CD1 C 131.858 0.300 1 49 10 10 PHE CD2 C 131.858 0.300 1 50 10 10 PHE CE1 C 131.453 0.300 1 51 10 10 PHE CE2 C 131.453 0.300 1 52 10 10 PHE CZ C 129.882 0.300 1 53 10 10 PHE N N 123.504 0.300 1 54 11 11 THR H H 8.565 0.030 1 55 11 11 THR HA H 5.016 0.030 1 56 11 11 THR HB H 3.860 0.030 1 57 11 11 THR HG2 H 1.021 0.030 1 58 11 11 THR C C 173.748 0.300 1 59 11 11 THR CA C 61.441 0.300 1 60 11 11 THR CB C 70.585 0.300 1 61 11 11 THR CG2 C 21.392 0.300 1 62 11 11 THR N N 119.193 0.300 1 63 12 12 CYS H H 9.198 0.030 1 64 12 12 CYS HA H 4.600 0.030 1 65 12 12 CYS HB2 H 3.381 0.030 2 66 12 12 CYS HB3 H 2.905 0.030 2 67 12 12 CYS C C 177.080 0.300 1 68 12 12 CYS CA C 59.862 0.300 1 69 12 12 CYS CB C 30.114 0.300 1 70 12 12 CYS N N 128.234 0.300 1 71 13 13 GLU H H 9.565 0.030 1 72 13 13 GLU HA H 4.159 0.030 1 73 13 13 GLU HB2 H 1.839 0.030 1 74 13 13 GLU HB3 H 1.839 0.030 1 75 13 13 GLU HG2 H 1.916 0.030 2 76 13 13 GLU HG3 H 1.621 0.030 2 77 13 13 GLU C C 176.282 0.300 1 78 13 13 GLU CA C 58.106 0.300 1 79 13 13 GLU CB C 29.717 0.300 1 80 13 13 GLU CG C 35.862 0.300 1 81 13 13 GLU N N 131.090 0.300 1 82 14 14 TYR H H 9.072 0.030 1 83 14 14 TYR HA H 4.307 0.030 1 84 14 14 TYR HB2 H 2.339 0.030 2 85 14 14 TYR HB3 H 1.596 0.030 2 86 14 14 TYR HD1 H 6.930 0.030 1 87 14 14 TYR HD2 H 6.930 0.030 1 88 14 14 TYR HE1 H 6.776 0.030 1 89 14 14 TYR HE2 H 6.776 0.030 1 90 14 14 TYR C C 177.047 0.300 1 91 14 14 TYR CA C 60.050 0.300 1 92 14 14 TYR CB C 37.146 0.300 1 93 14 14 TYR CD1 C 133.056 0.300 1 94 14 14 TYR CD2 C 133.056 0.300 1 95 14 14 TYR CE1 C 118.180 0.300 1 96 14 14 TYR CE2 C 118.180 0.300 1 97 14 14 TYR N N 120.533 0.300 1 98 15 15 CYS H H 8.328 0.030 1 99 15 15 CYS HA H 5.171 0.030 1 100 15 15 CYS HB2 H 3.480 0.030 2 101 15 15 CYS HB3 H 2.917 0.030 2 102 15 15 CYS C C 175.329 0.300 1 103 15 15 CYS CA C 58.681 0.300 1 104 15 15 CYS CB C 31.906 0.300 1 105 15 15 CYS N N 117.098 0.300 1 106 16 16 ASN H H 8.293 0.030 1 107 16 16 ASN HA H 4.517 0.030 1 108 16 16 ASN HB2 H 3.011 0.030 1 109 16 16 ASN HB3 H 3.011 0.030 1 110 16 16 ASN HD21 H 6.786 0.030 2 111 16 16 ASN HD22 H 7.438 0.030 2 112 16 16 ASN C C 174.048 0.300 1 113 16 16 ASN CA C 55.423 0.300 1 114 16 16 ASN CB C 37.856 0.300 1 115 16 16 ASN N N 118.059 0.300 1 116 16 16 ASN ND2 N 112.244 0.300 1 117 17 17 LYS H H 7.870 0.030 1 118 17 17 LYS HA H 4.082 0.030 1 119 17 17 LYS HB2 H 1.534 0.030 2 120 17 17 LYS HB3 H 1.257 0.030 2 121 17 17 LYS HG2 H 1.494 0.030 2 122 17 17 LYS HG3 H 1.046 0.030 2 123 17 17 LYS HD2 H 1.411 0.030 2 124 17 17 LYS HD3 H 1.520 0.030 2 125 17 17 LYS HE2 H 2.987 0.030 2 126 17 17 LYS HE3 H 2.903 0.030 2 127 17 17 LYS C C 174.446 0.300 1 128 17 17 LYS CA C 58.297 0.300 1 129 17 17 LYS CB C 34.088 0.300 1 130 17 17 LYS CG C 26.451 0.300 1 131 17 17 LYS CD C 29.333 0.300 1 132 17 17 LYS CE C 42.227 0.300 1 133 17 17 LYS N N 121.832 0.300 1 134 18 18 VAL H H 7.628 0.030 1 135 18 18 VAL HA H 4.709 0.030 1 136 18 18 VAL HB H 1.727 0.030 1 137 18 18 VAL HG1 H 0.796 0.030 1 138 18 18 VAL HG2 H 0.823 0.030 1 139 18 18 VAL C C 175.318 0.300 1 140 18 18 VAL CA C 60.866 0.300 1 141 18 18 VAL CB C 34.015 0.300 1 142 18 18 VAL CG1 C 21.990 0.300 2 143 18 18 VAL CG2 C 20.593 0.300 2 144 18 18 VAL N N 118.713 0.300 1 145 19 19 PHE H H 9.051 0.030 1 146 19 19 PHE HA H 4.708 0.030 1 147 19 19 PHE HB2 H 3.345 0.030 2 148 19 19 PHE HB3 H 2.687 0.030 2 149 19 19 PHE HD1 H 7.216 0.030 1 150 19 19 PHE HD2 H 7.216 0.030 1 151 19 19 PHE HE1 H 6.850 0.030 1 152 19 19 PHE HE2 H 6.850 0.030 1 153 19 19 PHE HZ H 6.109 0.030 1 154 19 19 PHE C C 175.059 0.300 1 155 19 19 PHE CA C 56.979 0.300 1 156 19 19 PHE CB C 43.278 0.300 1 157 19 19 PHE CD1 C 132.437 0.300 1 158 19 19 PHE CD2 C 132.437 0.300 1 159 19 19 PHE CE1 C 130.637 0.300 1 160 19 19 PHE CE2 C 130.637 0.300 1 161 19 19 PHE CZ C 128.494 0.300 1 162 19 19 PHE N N 122.240 0.300 1 163 20 20 LYS H H 8.877 0.030 1 164 20 20 LYS HA H 4.347 0.030 1 165 20 20 LYS HB2 H 1.482 0.030 2 166 20 20 LYS HB3 H 1.394 0.030 2 167 20 20 LYS HG2 H 1.269 0.030 2 168 20 20 LYS HG3 H 1.060 0.030 2 169 20 20 LYS HD2 H 1.572 0.030 1 170 20 20 LYS HD3 H 1.572 0.030 1 171 20 20 LYS HE2 H 2.906 0.030 1 172 20 20 LYS HE3 H 2.906 0.030 1 173 20 20 LYS C C 175.296 0.300 1 174 20 20 LYS CA C 57.095 0.300 1 175 20 20 LYS CB C 33.278 0.300 1 176 20 20 LYS CG C 24.776 0.300 1 177 20 20 LYS CD C 28.977 0.300 1 178 20 20 LYS CE C 42.050 0.300 1 179 20 20 LYS N N 120.516 0.300 1 180 21 21 PHE H H 7.190 0.030 1 181 21 21 PHE HA H 4.959 0.030 1 182 21 21 PHE HB2 H 2.955 0.030 2 183 21 21 PHE HB3 H 2.417 0.030 2 184 21 21 PHE HD1 H 7.428 0.030 1 185 21 21 PHE HD2 H 7.428 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 HZ H 7.403 0.030 1 189 21 21 PHE C C 175.806 0.300 1 190 21 21 PHE CA C 55.294 0.300 1 191 21 21 PHE CB C 42.378 0.300 1 192 21 21 PHE CD1 C 132.659 0.300 1 193 21 21 PHE CD2 C 132.659 0.300 1 194 21 21 PHE CE1 C 131.449 0.300 1 195 21 21 PHE CE2 C 131.449 0.300 1 196 21 21 PHE CZ C 129.968 0.300 1 197 21 21 PHE N N 112.406 0.300 1 198 22 22 LYS H H 8.726 0.030 1 199 22 22 LYS HA H 2.862 0.030 1 200 22 22 LYS HB2 H 1.556 0.030 2 201 22 22 LYS HB3 H 1.195 0.030 2 202 22 22 LYS HG2 H 1.158 0.030 2 203 22 22 LYS HG3 H 1.060 0.030 2 204 22 22 LYS HD2 H 1.605 0.030 1 205 22 22 LYS HD3 H 1.605 0.030 1 206 22 22 LYS HE2 H 2.921 0.030 2 207 22 22 LYS HE3 H 2.838 0.030 2 208 22 22 LYS C C 178.829 0.300 1 209 22 22 LYS CA C 59.474 0.300 1 210 22 22 LYS CB C 31.829 0.300 1 211 22 22 LYS CG C 24.781 0.300 1 212 22 22 LYS CD C 29.320 0.300 1 213 22 22 LYS CE C 42.148 0.300 1 214 22 22 LYS N N 126.468 0.300 1 215 23 23 HIS HA H 4.380 0.030 1 216 23 23 HIS HB2 H 3.137 0.030 2 217 23 23 HIS HB3 H 3.047 0.030 2 218 23 23 HIS HD2 H 6.975 0.030 1 219 23 23 HIS HE1 H 7.375 0.030 1 220 23 23 HIS C C 178.158 0.300 1 221 23 23 HIS CA C 58.981 0.300 1 222 23 23 HIS CB C 29.153 0.300 1 223 23 23 HIS CD2 C 119.370 0.300 1 224 23 23 HIS CE1 C 138.839 0.300 1 225 24 24 SER H H 6.478 0.030 1 226 24 24 SER HA H 4.269 0.030 1 227 24 24 SER HB2 H 4.071 0.030 2 228 24 24 SER HB3 H 3.990 0.030 2 229 24 24 SER C C 176.624 0.300 1 230 24 24 SER CA C 60.484 0.300 1 231 24 24 SER CB C 62.396 0.300 1 232 24 24 SER N N 118.183 0.300 1 233 25 25 LEU H H 6.965 0.030 1 234 25 25 LEU HA H 3.060 0.030 1 235 25 25 LEU HB2 H 1.886 0.030 2 236 25 25 LEU HB3 H 1.159 0.030 2 237 25 25 LEU HG H 1.526 0.030 1 238 25 25 LEU HD1 H 0.997 0.030 1 239 25 25 LEU HD2 H 1.069 0.030 1 240 25 25 LEU C C 177.390 0.300 1 241 25 25 LEU CA C 57.705 0.300 1 242 25 25 LEU CB C 40.236 0.300 1 243 25 25 LEU CG C 27.730 0.300 1 244 25 25 LEU CD1 C 22.585 0.300 2 245 25 25 LEU CD2 C 26.664 0.300 2 246 25 25 LEU N N 124.201 0.300 1 247 26 26 GLN H H 8.267 0.030 1 248 26 26 GLN HA H 3.831 0.030 1 249 26 26 GLN HB2 H 2.106 0.030 2 250 26 26 GLN HB3 H 2.037 0.030 2 251 26 26 GLN HG2 H 2.427 0.030 2 252 26 26 GLN HG3 H 2.334 0.030 2 253 26 26 GLN C C 178.480 0.300 1 254 26 26 GLN CA C 59.392 0.300 1 255 26 26 GLN CB C 28.336 0.300 1 256 26 26 GLN CG C 34.185 0.300 1 257 26 26 GLN N N 116.994 0.300 1 258 27 27 ALA H H 7.544 0.030 1 259 27 27 ALA HA H 4.088 0.030 1 260 27 27 ALA HB H 1.458 0.030 1 261 27 27 ALA C C 180.113 0.300 1 262 27 27 ALA CA C 54.730 0.300 1 263 27 27 ALA CB C 18.208 0.300 1 264 27 27 ALA N N 119.622 0.300 1 265 28 28 HIS H H 7.480 0.030 1 266 28 28 HIS HA H 4.214 0.030 1 267 28 28 HIS HB2 H 3.166 0.030 2 268 28 28 HIS HB3 H 2.908 0.030 2 269 28 28 HIS HD2 H 7.100 0.030 1 270 28 28 HIS HE1 H 8.075 0.030 1 271 28 28 HIS C C 176.077 0.300 1 272 28 28 HIS CA C 59.095 0.300 1 273 28 28 HIS CB C 28.598 0.300 1 274 28 28 HIS CD2 C 127.484 0.300 1 275 28 28 HIS CE1 C 139.529 0.300 1 276 28 28 HIS N N 118.919 0.300 1 277 29 29 LEU H H 8.352 0.030 1 278 29 29 LEU HA H 3.847 0.030 1 279 29 29 LEU HB2 H 1.947 0.030 2 280 29 29 LEU HB3 H 1.577 0.030 2 281 29 29 LEU HG H 2.055 0.030 1 282 29 29 LEU HD1 H 1.073 0.030 1 283 29 29 LEU HD2 H 1.459 0.030 1 284 29 29 LEU C C 178.679 0.300 1 285 29 29 LEU CA C 58.098 0.300 1 286 29 29 LEU CB C 42.409 0.300 1 287 29 29 LEU CG C 27.332 0.300 1 288 29 29 LEU CD1 C 25.766 0.300 2 289 29 29 LEU CD2 C 24.974 0.300 2 290 29 29 LEU N N 117.018 0.300 1 291 30 30 ARG H H 7.046 0.030 1 292 30 30 ARG HA H 4.043 0.030 1 293 30 30 ARG HB2 H 1.863 0.030 2 294 30 30 ARG HB3 H 1.803 0.030 2 295 30 30 ARG HG2 H 1.800 0.030 2 296 30 30 ARG HG3 H 1.661 0.030 2 297 30 30 ARG HD2 H 3.224 0.030 1 298 30 30 ARG HD3 H 3.224 0.030 1 299 30 30 ARG C C 178.408 0.300 1 300 30 30 ARG CA C 58.486 0.300 1 301 30 30 ARG CB C 30.088 0.300 1 302 30 30 ARG CG C 27.591 0.300 1 303 30 30 ARG CD C 43.362 0.300 1 304 30 30 ARG N N 116.586 0.300 1 305 31 31 ILE H H 7.770 0.030 1 306 31 31 ILE HA H 3.957 0.030 1 307 31 31 ILE HB H 1.667 0.030 1 308 31 31 ILE HG12 H 0.892 0.030 2 309 31 31 ILE HG13 H 0.532 0.030 2 310 31 31 ILE HG2 H 0.576 0.030 1 311 31 31 ILE HD1 H 0.631 0.030 1 312 31 31 ILE C C 177.264 0.300 1 313 31 31 ILE CA C 62.979 0.300 1 314 31 31 ILE CB C 37.632 0.300 1 315 31 31 ILE CG1 C 26.344 0.300 1 316 31 31 ILE CG2 C 16.443 0.300 1 317 31 31 ILE CD1 C 14.480 0.300 1 318 31 31 ILE N N 115.296 0.300 1 319 32 32 HIS H H 7.223 0.030 1 320 32 32 HIS HA H 4.641 0.030 1 321 32 32 HIS HB2 H 2.539 0.030 2 322 32 32 HIS HB3 H 2.278 0.030 2 323 32 32 HIS HD2 H 6.664 0.030 1 324 32 32 HIS HE1 H 8.039 0.030 1 325 32 32 HIS C C 175.549 0.300 1 326 32 32 HIS CA C 55.119 0.300 1 327 32 32 HIS CB C 28.270 0.300 1 328 32 32 HIS CD2 C 128.438 0.300 1 329 32 32 HIS CE1 C 140.096 0.300 1 330 32 32 HIS N N 117.904 0.300 1 331 33 33 THR H H 7.578 0.030 1 332 33 33 THR HA H 4.108 0.030 1 333 33 33 THR HB H 4.203 0.030 1 334 33 33 THR HG2 H 1.169 0.030 1 335 33 33 THR C C 174.487 0.300 1 336 33 33 THR CA C 63.037 0.300 1 337 33 33 THR CB C 69.409 0.300 1 338 33 33 THR CG2 C 21.371 0.300 1 339 33 33 THR N N 112.476 0.300 1 340 34 34 ASN H H 8.291 0.030 1 341 34 34 ASN HA H 4.641 0.030 1 342 34 34 ASN HB2 H 2.808 0.030 2 343 34 34 ASN HB3 H 2.694 0.030 2 344 34 34 ASN HD21 H 6.805 0.030 2 345 34 34 ASN HD22 H 7.538 0.030 2 346 34 34 ASN C C 175.000 0.300 1 347 34 34 ASN CA C 53.455 0.300 1 348 34 34 ASN CB C 38.658 0.300 1 349 34 34 ASN N N 119.759 0.300 1 350 34 34 ASN ND2 N 112.619 0.300 1 351 35 35 GLU H H 7.925 0.030 1 352 35 35 GLU HA H 4.131 0.030 1 353 35 35 GLU HB2 H 1.952 0.030 2 354 35 35 GLU HB3 H 1.876 0.030 2 355 35 35 GLU HG2 H 2.167 0.030 1 356 35 35 GLU HG3 H 2.167 0.030 1 357 35 35 GLU C C 176.270 0.300 1 358 35 35 GLU CA C 57.051 0.300 1 359 35 35 GLU CB C 30.313 0.300 1 360 35 35 GLU CG C 36.283 0.300 1 361 35 35 GLU N N 120.053 0.300 1 362 36 36 LYS H H 8.189 0.030 1 363 36 36 LYS HA H 4.376 0.030 1 364 36 36 LYS HB2 H 1.550 0.030 2 365 36 36 LYS HB3 H 1.226 0.030 2 366 36 36 LYS HG2 H 1.292 0.030 2 367 36 36 LYS HG3 H 1.191 0.030 2 368 36 36 LYS HD2 H 1.507 0.030 2 369 36 36 LYS HD3 H 1.465 0.030 2 370 36 36 LYS HE2 H 2.898 0.030 1 371 36 36 LYS HE3 H 2.898 0.030 1 372 36 36 LYS C C 173.663 0.300 1 373 36 36 LYS CA C 53.505 0.300 1 374 36 36 LYS CB C 33.152 0.300 1 375 36 36 LYS CG C 24.851 0.300 1 376 36 36 LYS CD C 29.568 0.300 1 377 36 36 LYS CE C 42.314 0.300 1 378 36 36 LYS N N 120.576 0.300 1 379 37 37 PRO HA H 4.131 0.030 1 380 37 37 PRO HB2 H 1.109 0.030 2 381 37 37 PRO HB3 H 1.966 0.030 2 382 37 37 PRO HG2 H 1.757 0.030 2 383 37 37 PRO HG3 H 1.422 0.030 2 384 37 37 PRO HD2 H 3.548 0.030 2 385 37 37 PRO HD3 H 3.472 0.030 2 386 37 37 PRO C C 176.446 0.300 1 387 37 37 PRO CA C 63.622 0.300 1 388 37 37 PRO CB C 32.276 0.300 1 389 37 37 PRO CG C 26.743 0.300 1 390 37 37 PRO CD C 50.359 0.300 1 391 38 38 TYR H H 7.721 0.030 1 392 38 38 TYR HA H 4.637 0.030 1 393 38 38 TYR HB2 H 2.940 0.030 1 394 38 38 TYR HB3 H 2.940 0.030 1 395 38 38 TYR HD1 H 7.035 0.030 1 396 38 38 TYR HD2 H 7.035 0.030 1 397 38 38 TYR HE1 H 6.870 0.030 1 398 38 38 TYR HE2 H 6.870 0.030 1 399 38 38 TYR C C 173.892 0.300 1 400 38 38 TYR CA C 57.561 0.300 1 401 38 38 TYR CB C 36.712 0.300 1 402 38 38 TYR CD1 C 133.072 0.300 1 403 38 38 TYR CD2 C 133.072 0.300 1 404 38 38 TYR CE1 C 118.393 0.300 1 405 38 38 TYR CE2 C 118.393 0.300 1 406 38 38 TYR N N 119.024 0.300 1 407 39 39 LYS H H 8.195 0.030 1 408 39 39 LYS HA H 4.686 0.030 1 409 39 39 LYS HB2 H 1.947 0.030 2 410 39 39 LYS HB3 H 1.658 0.030 2 411 39 39 LYS HG2 H 1.407 0.030 2 412 39 39 LYS HG3 H 1.367 0.030 2 413 39 39 LYS HD2 H 1.706 0.030 2 414 39 39 LYS HD3 H 1.581 0.030 2 415 39 39 LYS HE2 H 2.953 0.030 1 416 39 39 LYS HE3 H 2.953 0.030 1 417 39 39 LYS C C 175.709 0.300 1 418 39 39 LYS CA C 54.841 0.300 1 419 39 39 LYS CB C 34.491 0.300 1 420 39 39 LYS CG C 24.670 0.300 1 421 39 39 LYS CD C 28.956 0.300 1 422 39 39 LYS CE C 42.423 0.300 1 423 39 39 LYS N N 124.466 0.300 1 424 40 40 CYS H H 8.894 0.030 1 425 40 40 CYS HA H 4.687 0.030 1 426 40 40 CYS HB2 H 3.501 0.030 2 427 40 40 CYS HB3 H 2.773 0.030 2 428 40 40 CYS C C 174.854 0.300 1 429 40 40 CYS CA C 57.606 0.300 1 430 40 40 CYS CB C 30.726 0.300 1 431 40 40 CYS N N 129.045 0.300 1 432 41 41 PRO HA H 4.660 0.030 1 433 41 41 PRO HB2 H 2.046 0.030 2 434 41 41 PRO HB3 H 2.419 0.030 2 435 41 41 PRO HG2 H 2.182 0.030 2 436 41 41 PRO HG3 H 2.053 0.030 2 437 41 41 PRO HD2 H 4.425 0.030 2 438 41 41 PRO HD3 H 4.079 0.030 2 439 41 41 PRO C C 177.615 0.300 1 440 41 41 PRO CA C 63.846 0.300 1 441 41 41 PRO CB C 32.547 0.300 1 442 41 41 PRO CG C 27.238 0.300 1 443 41 41 PRO CD C 51.485 0.300 1 444 42 42 GLN H H 9.643 0.030 1 445 42 42 GLN HA H 4.441 0.030 1 446 42 42 GLN HB2 H 1.645 0.030 2 447 42 42 GLN HB3 H 0.908 0.030 2 448 42 42 GLN HG2 H 2.013 0.030 2 449 42 42 GLN HG3 H 1.890 0.030 2 450 42 42 GLN HE21 H 6.792 0.030 2 451 42 42 GLN HE22 H 7.289 0.030 2 452 42 42 GLN C C 174.820 0.300 1 453 42 42 GLN CA C 56.138 0.300 1 454 42 42 GLN CB C 30.716 0.300 1 455 42 42 GLN CG C 34.646 0.300 1 456 42 42 GLN N N 119.920 0.300 1 457 42 42 GLN NE2 N 110.815 0.300 1 458 43 43 CYS H H 7.969 0.030 1 459 43 43 CYS HA H 5.009 0.030 1 460 43 43 CYS HB2 H 3.439 0.030 2 461 43 43 CYS HB3 H 3.210 0.030 2 462 43 43 CYS C C 173.312 0.300 1 463 43 43 CYS CA C 58.667 0.300 1 464 43 43 CYS CB C 29.859 0.300 1 465 43 43 CYS N N 120.976 0.300 1 466 44 44 SER H H 8.028 0.030 1 467 44 44 SER HA H 4.417 0.030 1 468 44 44 SER HB2 H 4.101 0.030 2 469 44 44 SER HB3 H 3.937 0.030 2 470 44 44 SER C C 174.110 0.300 1 471 44 44 SER CA C 59.583 0.300 1 472 44 44 SER CB C 63.813 0.300 1 473 44 44 SER N N 110.964 0.300 1 474 45 45 TYR H H 9.014 0.030 1 475 45 45 TYR HA H 3.960 0.030 1 476 45 45 TYR HB2 H 2.635 0.030 2 477 45 45 TYR HB3 H 2.026 0.030 2 478 45 45 TYR HD1 H 6.543 0.030 1 479 45 45 TYR HD2 H 6.543 0.030 1 480 45 45 TYR HE1 H 6.453 0.030 1 481 45 45 TYR HE2 H 6.453 0.030 1 482 45 45 TYR C C 173.205 0.300 1 483 45 45 TYR CA C 60.888 0.300 1 484 45 45 TYR CB C 39.570 0.300 1 485 45 45 TYR CD1 C 132.548 0.300 1 486 45 45 TYR CD2 C 132.548 0.300 1 487 45 45 TYR CE1 C 117.101 0.300 1 488 45 45 TYR CE2 C 117.101 0.300 1 489 45 45 TYR N N 128.049 0.300 1 490 46 46 ALA H H 6.894 0.030 1 491 46 46 ALA HA H 4.888 0.030 1 492 46 46 ALA HB H 1.161 0.030 1 493 46 46 ALA C C 174.972 0.300 1 494 46 46 ALA CA C 50.577 0.300 1 495 46 46 ALA CB C 23.083 0.300 1 496 46 46 ALA N N 128.047 0.300 1 497 47 47 SER H H 8.676 0.030 1 498 47 47 SER HA H 4.507 0.030 1 499 47 47 SER HB2 H 3.987 0.030 2 500 47 47 SER HB3 H 3.424 0.030 2 501 47 47 SER C C 173.330 0.300 1 502 47 47 SER CA C 56.436 0.300 1 503 47 47 SER CB C 65.315 0.300 1 504 47 47 SER N N 111.597 0.300 1 505 48 48 ALA H H 8.907 0.030 1 506 48 48 ALA HA H 4.648 0.030 1 507 48 48 ALA HB H 1.607 0.030 1 508 48 48 ALA C C 176.780 0.300 1 509 48 48 ALA CA C 53.247 0.300 1 510 48 48 ALA CB C 19.709 0.300 1 511 48 48 ALA N N 126.637 0.300 1 512 49 49 ILE H H 8.534 0.030 1 513 49 49 ILE HA H 4.469 0.030 1 514 49 49 ILE HB H 1.907 0.030 1 515 49 49 ILE HG12 H 1.465 0.030 2 516 49 49 ILE HG13 H 1.187 0.030 2 517 49 49 ILE HG2 H 0.969 0.030 1 518 49 49 ILE HD1 H 0.876 0.030 1 519 49 49 ILE C C 176.613 0.300 1 520 49 49 ILE CA C 59.500 0.300 1 521 49 49 ILE CB C 39.722 0.300 1 522 49 49 ILE CG1 C 27.027 0.300 1 523 49 49 ILE CG2 C 18.128 0.300 1 524 49 49 ILE CD1 C 12.574 0.300 1 525 49 49 ILE N N 118.095 0.300 1 526 50 50 LYS H H 7.230 0.030 1 527 50 50 LYS HA H 2.997 0.030 1 528 50 50 LYS HB2 H 1.434 0.030 2 529 50 50 LYS HB3 H 0.819 0.030 2 530 50 50 LYS HG2 H 1.113 0.030 2 531 50 50 LYS HG3 H 0.884 0.030 2 532 50 50 LYS HD2 H 1.504 0.030 2 533 50 50 LYS HD3 H 1.432 0.030 2 534 50 50 LYS HE2 H 2.898 0.030 1 535 50 50 LYS HE3 H 2.898 0.030 1 536 50 50 LYS C C 178.518 0.300 1 537 50 50 LYS CA C 60.454 0.300 1 538 50 50 LYS CB C 31.420 0.300 1 539 50 50 LYS CG C 24.763 0.300 1 540 50 50 LYS CD C 29.125 0.300 1 541 50 50 LYS CE C 42.032 0.300 1 542 50 50 LYS N N 110.944 0.300 1 543 51 51 ALA H H 8.675 0.030 1 544 51 51 ALA HA H 4.070 0.030 1 545 51 51 ALA HB H 1.383 0.030 1 546 51 51 ALA C C 179.709 0.300 1 547 51 51 ALA CA C 55.147 0.300 1 548 51 51 ALA CB C 18.377 0.300 1 549 51 51 ALA N N 119.152 0.300 1 550 52 52 ASN H H 7.070 0.030 1 551 52 52 ASN HA H 4.519 0.030 1 552 52 52 ASN HB2 H 3.303 0.030 2 553 52 52 ASN HB3 H 3.167 0.030 2 554 52 52 ASN HD21 H 6.905 0.030 2 555 52 52 ASN HD22 H 7.437 0.030 2 556 52 52 ASN C C 178.902 0.300 1 557 52 52 ASN CA C 55.179 0.300 1 558 52 52 ASN CB C 36.880 0.300 1 559 52 52 ASN N N 114.734 0.300 1 560 52 52 ASN ND2 N 111.848 0.300 1 561 53 53 LEU H H 7.489 0.030 1 562 53 53 LEU HA H 4.396 0.030 1 563 53 53 LEU HB2 H 2.216 0.030 2 564 53 53 LEU HB3 H 1.543 0.030 2 565 53 53 LEU HG H 1.779 0.030 1 566 53 53 LEU HD1 H 1.023 0.030 1 567 53 53 LEU HD2 H 1.071 0.030 1 568 53 53 LEU C C 177.601 0.300 1 569 53 53 LEU CA C 57.956 0.300 1 570 53 53 LEU CB C 40.229 0.300 1 571 53 53 LEU CG C 27.411 0.300 1 572 53 53 LEU CD1 C 25.824 0.300 2 573 53 53 LEU CD2 C 22.995 0.300 2 574 53 53 LEU N N 122.848 0.300 1 575 54 54 ASN H H 8.075 0.030 1 576 54 54 ASN HA H 4.398 0.030 1 577 54 54 ASN HB2 H 2.899 0.030 2 578 54 54 ASN HB3 H 2.805 0.030 2 579 54 54 ASN HD21 H 6.754 0.030 2 580 54 54 ASN HD22 H 7.577 0.030 2 581 54 54 ASN C C 178.004 0.300 1 582 54 54 ASN CA C 56.661 0.300 1 583 54 54 ASN CB C 37.553 0.300 1 584 54 54 ASN N N 117.489 0.300 1 585 54 54 ASN ND2 N 110.780 0.300 1 586 55 55 VAL H H 7.467 0.030 1 587 55 55 VAL HA H 3.607 0.030 1 588 55 55 VAL HB H 2.076 0.030 1 589 55 55 VAL HG1 H 1.099 0.030 1 590 55 55 VAL HG2 H 0.926 0.030 1 591 55 55 VAL C C 178.360 0.300 1 592 55 55 VAL CA C 66.400 0.300 1 593 55 55 VAL CB C 32.203 0.300 1 594 55 55 VAL CG1 C 22.581 0.300 2 595 55 55 VAL CG2 C 21.244 0.300 2 596 55 55 VAL N N 118.710 0.300 1 597 56 56 HIS H H 7.795 0.030 1 598 56 56 HIS HA H 3.819 0.030 1 599 56 56 HIS HB2 H 3.233 0.030 2 600 56 56 HIS HB3 H 2.466 0.030 2 601 56 56 HIS HD2 H 6.841 0.030 1 602 56 56 HIS HE1 H 7.559 0.030 1 603 56 56 HIS C C 176.622 0.300 1 604 56 56 HIS CA C 60.129 0.300 1 605 56 56 HIS CB C 27.775 0.300 1 606 56 56 HIS CD2 C 126.435 0.300 1 607 56 56 HIS CE1 C 138.431 0.300 1 608 56 56 HIS N N 121.284 0.300 1 609 57 57 LEU H H 8.560 0.030 1 610 57 57 LEU HA H 3.831 0.030 1 611 57 57 LEU HB2 H 1.921 0.030 2 612 57 57 LEU HB3 H 1.623 0.030 2 613 57 57 LEU HG H 2.063 0.030 1 614 57 57 LEU HD1 H 1.066 0.030 1 615 57 57 LEU HD2 H 1.229 0.030 1 616 57 57 LEU C C 179.363 0.300 1 617 57 57 LEU CA C 58.164 0.300 1 618 57 57 LEU CB C 42.330 0.300 1 619 57 57 LEU CG C 27.276 0.300 1 620 57 57 LEU CD1 C 25.562 0.300 2 621 57 57 LEU CD2 C 24.763 0.300 2 622 57 57 LEU N N 116.684 0.300 1 623 58 58 ARG H H 7.224 0.030 1 624 58 58 ARG HA H 4.080 0.030 1 625 58 58 ARG HB2 H 1.914 0.030 2 626 58 58 ARG HB3 H 1.796 0.030 2 627 58 58 ARG HG2 H 1.855 0.030 2 628 58 58 ARG HG3 H 1.674 0.030 2 629 58 58 ARG HD2 H 3.192 0.030 1 630 58 58 ARG HD3 H 3.192 0.030 1 631 58 58 ARG C C 178.289 0.300 1 632 58 58 ARG CA C 58.247 0.300 1 633 58 58 ARG CB C 29.870 0.300 1 634 58 58 ARG CG C 27.578 0.300 1 635 58 58 ARG CD C 43.685 0.300 1 636 58 58 ARG N N 117.004 0.300 1 637 59 59 LYS H H 7.873 0.030 1 638 59 59 LYS HA H 3.949 0.030 1 639 59 59 LYS HB2 H 1.355 0.030 1 640 59 59 LYS HB3 H 1.355 0.030 1 641 59 59 LYS HG2 H 1.140 0.030 1 642 59 59 LYS HG3 H 1.140 0.030 1 643 59 59 LYS HD2 H 1.380 0.030 1 644 59 59 LYS HD3 H 1.380 0.030 1 645 59 59 LYS HE2 H 2.839 0.030 1 646 59 59 LYS HE3 H 2.839 0.030 1 647 59 59 LYS C C 177.807 0.300 1 648 59 59 LYS CA C 57.737 0.300 1 649 59 59 LYS CB C 31.536 0.300 1 650 59 59 LYS CG C 24.697 0.300 1 651 59 59 LYS CD C 29.133 0.300 1 652 59 59 LYS CE C 41.968 0.300 1 653 59 59 LYS N N 117.778 0.300 1 654 60 60 HIS H H 7.249 0.030 1 655 60 60 HIS HA H 4.753 0.030 1 656 60 60 HIS HB2 H 3.263 0.030 2 657 60 60 HIS HB3 H 3.091 0.030 2 658 60 60 HIS HD2 H 6.613 0.030 1 659 60 60 HIS HE1 H 7.939 0.030 1 660 60 60 HIS C C 175.572 0.300 1 661 60 60 HIS CA C 55.519 0.300 1 662 60 60 HIS CB C 28.728 0.300 1 663 60 60 HIS CD2 C 127.304 0.300 1 664 60 60 HIS CE1 C 139.601 0.300 1 665 60 60 HIS N N 115.408 0.300 1 666 61 61 THR H H 7.794 0.030 1 667 61 61 THR HA H 4.309 0.030 1 668 61 61 THR HB H 4.261 0.030 1 669 61 61 THR HG2 H 1.221 0.030 1 670 61 61 THR C C 175.192 0.300 1 671 61 61 THR CA C 62.647 0.300 1 672 61 61 THR CB C 69.710 0.300 1 673 61 61 THR CG2 C 21.583 0.300 1 674 61 61 THR N N 113.477 0.300 1 675 62 62 GLY H H 8.361 0.030 1 676 62 62 GLY HA2 H 3.926 0.030 1 677 62 62 GLY HA3 H 3.926 0.030 1 678 62 62 GLY C C 173.748 0.300 1 679 62 62 GLY CA C 45.291 0.300 1 680 62 62 GLY N N 111.366 0.300 1 681 63 63 GLU H H 8.039 0.030 1 682 63 63 GLU HA H 4.096 0.030 1 683 63 63 GLU HB2 H 1.826 0.030 1 684 63 63 GLU HB3 H 1.826 0.030 1 685 63 63 GLU HG2 H 2.107 0.030 2 686 63 63 GLU HG3 H 1.957 0.030 2 687 63 63 GLU C C 175.125 0.300 1 688 63 63 GLU CA C 56.473 0.300 1 689 63 63 GLU CB C 30.451 0.300 1 690 63 63 GLU CG C 36.233 0.300 1 691 63 63 GLU N N 121.136 0.300 1 692 64 64 LYS H H 7.857 0.030 1 693 64 64 LYS HA H 4.381 0.030 1 694 64 64 LYS HB2 H 1.570 0.030 1 695 64 64 LYS HB3 H 1.570 0.030 1 696 64 64 LYS HG2 H 1.292 0.030 2 697 64 64 LYS HG3 H 1.157 0.030 2 698 64 64 LYS HD2 H 1.515 0.030 1 699 64 64 LYS HD3 H 1.515 0.030 1 700 64 64 LYS HE2 H 2.858 0.030 1 701 64 64 LYS HE3 H 2.858 0.030 1 702 64 64 LYS C C 175.297 0.300 1 703 64 64 LYS CA C 55.509 0.300 1 704 64 64 LYS CB C 34.260 0.300 1 705 64 64 LYS CG C 24.749 0.300 1 706 64 64 LYS CD C 29.115 0.300 1 707 64 64 LYS CE C 42.015 0.300 1 708 64 64 LYS N N 120.474 0.300 1 709 65 65 PHE H H 8.551 0.030 1 710 65 65 PHE HA H 4.520 0.030 1 711 65 65 PHE HB2 H 2.861 0.030 2 712 65 65 PHE HB3 H 2.824 0.030 2 713 65 65 PHE HD1 H 7.053 0.030 1 714 65 65 PHE HD2 H 7.053 0.030 1 715 65 65 PHE HE1 H 7.283 0.030 1 716 65 65 PHE HE2 H 7.283 0.030 1 717 65 65 PHE HZ H 7.292 0.030 1 718 65 65 PHE C C 173.796 0.300 1 719 65 65 PHE CA C 57.675 0.300 1 720 65 65 PHE CB C 40.541 0.300 1 721 65 65 PHE CD1 C 131.469 0.300 1 722 65 65 PHE CD2 C 131.469 0.300 1 723 65 65 PHE CE1 C 131.473 0.300 1 724 65 65 PHE CE2 C 131.473 0.300 1 725 65 65 PHE CZ C 129.684 0.300 1 726 65 65 PHE N N 121.410 0.300 1 727 66 66 ALA H H 8.573 0.030 1 728 66 66 ALA HA H 4.888 0.030 1 729 66 66 ALA HB H 1.356 0.030 1 730 66 66 ALA C C 175.846 0.300 1 731 66 66 ALA CA C 50.675 0.300 1 732 66 66 ALA CB C 21.464 0.300 1 733 66 66 ALA N N 125.445 0.300 1 734 67 67 CYS H H 8.400 0.030 1 735 67 67 CYS HA H 4.261 0.030 1 736 67 67 CYS HB2 H 3.458 0.030 2 737 67 67 CYS HB3 H 2.804 0.030 2 738 67 67 CYS C C 175.272 0.300 1 739 67 67 CYS CA C 60.601 0.300 1 740 67 67 CYS CB C 30.502 0.300 1 741 67 67 CYS N N 125.196 0.300 1 742 68 68 ASP H H 8.190 0.030 1 743 68 68 ASP HA H 4.423 0.030 1 744 68 68 ASP HB2 H 2.185 0.030 2 745 68 68 ASP HB3 H 1.579 0.030 2 746 68 68 ASP C C 176.637 0.300 1 747 68 68 ASP CA C 56.059 0.300 1 748 68 68 ASP CB C 41.191 0.300 1 749 68 68 ASP N N 125.720 0.300 1 750 69 69 TYR H H 9.832 0.030 1 751 69 69 TYR HA H 4.518 0.030 1 752 69 69 TYR HB2 H 2.650 0.030 2 753 69 69 TYR HB3 H 1.322 0.030 2 754 69 69 TYR HD1 H 6.924 0.030 1 755 69 69 TYR HD2 H 6.924 0.030 1 756 69 69 TYR HE1 H 6.814 0.030 1 757 69 69 TYR HE2 H 6.814 0.030 1 758 69 69 TYR C C 174.928 0.300 1 759 69 69 TYR CA C 57.797 0.300 1 760 69 69 TYR CB C 38.227 0.300 1 761 69 69 TYR CD1 C 132.921 0.300 1 762 69 69 TYR CD2 C 132.921 0.300 1 763 69 69 TYR CE1 C 118.173 0.300 1 764 69 69 TYR CE2 C 118.173 0.300 1 765 69 69 TYR N N 120.669 0.300 1 766 70 70 CYS H H 7.997 0.030 1 767 70 70 CYS HA H 5.020 0.030 1 768 70 70 CYS HB2 H 3.487 0.030 2 769 70 70 CYS HB3 H 3.360 0.030 2 770 70 70 CYS C C 173.292 0.300 1 771 70 70 CYS CA C 58.673 0.300 1 772 70 70 CYS CB C 30.135 0.300 1 773 70 70 CYS N N 119.762 0.300 1 774 71 71 SER H H 8.137 0.030 1 775 71 71 SER HA H 4.552 0.030 1 776 71 71 SER HB2 H 4.151 0.030 2 777 71 71 SER HB3 H 3.962 0.030 2 778 71 71 SER C C 174.097 0.300 1 779 71 71 SER CA C 59.646 0.300 1 780 71 71 SER CB C 63.681 0.300 1 781 71 71 SER N N 111.551 0.300 1 782 72 72 PHE H H 9.215 0.030 1 783 72 72 PHE HA H 4.307 0.030 1 784 72 72 PHE HB2 H 3.026 0.030 2 785 72 72 PHE HB3 H 2.279 0.030 2 786 72 72 PHE HD1 H 6.676 0.030 1 787 72 72 PHE HD2 H 6.676 0.030 1 788 72 72 PHE HE1 H 7.204 0.030 1 789 72 72 PHE HE2 H 7.204 0.030 1 790 72 72 PHE HZ H 6.992 0.030 1 791 72 72 PHE C C 174.521 0.300 1 792 72 72 PHE CA C 60.543 0.300 1 793 72 72 PHE CB C 41.338 0.300 1 794 72 72 PHE CD1 C 131.271 0.300 1 795 72 72 PHE CD2 C 131.271 0.300 1 796 72 72 PHE CE1 C 130.450 0.300 1 797 72 72 PHE CE2 C 130.450 0.300 1 798 72 72 PHE CZ C 129.555 0.300 1 799 72 72 PHE N N 127.943 0.300 1 800 73 73 THR H H 7.145 0.030 1 801 73 73 THR HA H 4.981 0.030 1 802 73 73 THR HB H 3.925 0.030 1 803 73 73 THR HG2 H 1.131 0.030 1 804 73 73 THR C C 171.863 0.300 1 805 73 73 THR CA C 59.215 0.300 1 806 73 73 THR CB C 72.651 0.300 1 807 73 73 THR CG2 C 21.451 0.300 1 808 73 73 THR N N 117.992 0.300 1 809 74 74 CYS H H 8.657 0.030 1 810 74 74 CYS HA H 4.821 0.030 1 811 74 74 CYS HB2 H 3.218 0.030 2 812 74 74 CYS HB3 H 2.829 0.030 2 813 74 74 CYS C C 173.604 0.300 1 814 74 74 CYS CA C 56.723 0.300 1 815 74 74 CYS CB C 30.515 0.300 1 816 74 74 CYS N N 113.715 0.300 1 817 75 75 LEU H H 8.707 0.030 1 818 75 75 LEU HA H 4.821 0.030 1 819 75 75 LEU HB2 H 1.837 0.030 2 820 75 75 LEU HB3 H 1.711 0.030 2 821 75 75 LEU HG H 1.639 0.030 1 822 75 75 LEU HD1 H 0.911 0.030 1 823 75 75 LEU HD2 H 0.845 0.030 1 824 75 75 LEU C C 176.923 0.300 1 825 75 75 LEU CA C 55.465 0.300 1 826 75 75 LEU CB C 42.997 0.300 1 827 75 75 LEU CG C 27.149 0.300 1 828 75 75 LEU CD1 C 25.213 0.300 2 829 75 75 LEU CD2 C 23.172 0.300 2 830 75 75 LEU N N 117.127 0.300 1 831 76 76 SER H H 7.578 0.030 1 832 76 76 SER HA H 4.641 0.030 1 833 76 76 SER HB2 H 3.900 0.030 2 834 76 76 SER HB3 H 3.691 0.030 2 835 76 76 SER C C 173.717 0.300 1 836 76 76 SER CA C 56.665 0.300 1 837 76 76 SER CB C 65.879 0.300 1 838 76 76 SER N N 112.129 0.300 1 839 77 77 LYS H H 8.558 0.030 1 840 77 77 LYS HA H 3.235 0.030 1 841 77 77 LYS HB2 H 1.524 0.030 2 842 77 77 LYS HB3 H 1.428 0.030 2 843 77 77 LYS HG2 H 1.101 0.030 1 844 77 77 LYS HG3 H 1.101 0.030 1 845 77 77 LYS HE2 H 2.937 0.030 1 846 77 77 LYS HE3 H 2.937 0.030 1 847 77 77 LYS C C 179.202 0.300 1 848 77 77 LYS CA C 59.114 0.300 1 849 77 77 LYS CB C 31.964 0.300 1 850 77 77 LYS CG C 25.120 0.300 1 851 77 77 LYS CD C 29.237 0.300 1 852 77 77 LYS CE C 42.065 0.300 1 853 77 77 LYS N N 125.679 0.300 1 854 78 78 GLY HA2 H 3.853 0.030 2 855 78 78 GLY HA3 H 3.799 0.030 2 856 78 78 GLY C C 176.722 0.300 1 857 78 78 GLY CA C 46.992 0.300 1 858 79 79 HIS H H 7.662 0.030 1 859 79 79 HIS HA H 4.543 0.030 1 860 79 79 HIS HB2 H 3.308 0.030 1 861 79 79 HIS HB3 H 3.308 0.030 1 862 79 79 HIS HD2 H 7.100 0.030 1 863 79 79 HIS HE1 H 7.816 0.030 1 864 79 79 HIS C C 178.415 0.300 1 865 79 79 HIS CA C 58.352 0.300 1 866 79 79 HIS CB C 31.674 0.300 1 867 79 79 HIS CD2 C 117.418 0.300 1 868 79 79 HIS CE1 C 138.762 0.300 1 869 79 79 HIS N N 121.227 0.300 1 870 80 80 LEU H H 7.718 0.030 1 871 80 80 LEU HA H 4.361 0.030 1 872 80 80 LEU HB2 H 2.088 0.030 2 873 80 80 LEU HB3 H 1.385 0.030 2 874 80 80 LEU HG H 1.838 0.030 1 875 80 80 LEU HD1 H 1.022 0.030 1 876 80 80 LEU HD2 H 1.083 0.030 1 877 80 80 LEU C C 177.522 0.300 1 878 80 80 LEU CA C 58.123 0.300 1 879 80 80 LEU CB C 41.367 0.300 1 880 80 80 LEU CG C 26.802 0.300 1 881 80 80 LEU CD1 C 26.359 0.300 2 882 80 80 LEU CD2 C 22.392 0.300 2 883 80 80 LEU N N 123.600 0.300 1 884 81 81 LYS H H 7.967 0.030 1 885 81 81 LYS HA H 4.004 0.030 1 886 81 81 LYS HB2 H 1.981 0.030 1 887 81 81 LYS HB3 H 1.981 0.030 1 888 81 81 LYS HG2 H 1.563 0.030 2 889 81 81 LYS HG3 H 1.403 0.030 2 890 81 81 LYS HD2 H 1.725 0.030 2 891 81 81 LYS HD3 H 1.677 0.030 2 892 81 81 LYS HE2 H 2.986 0.030 1 893 81 81 LYS HE3 H 2.986 0.030 1 894 81 81 LYS C C 178.911 0.300 1 895 81 81 LYS CA C 60.138 0.300 1 896 81 81 LYS CB C 32.501 0.300 1 897 81 81 LYS CG C 24.831 0.300 1 898 81 81 LYS CD C 29.613 0.300 1 899 81 81 LYS CE C 42.215 0.300 1 900 81 81 LYS N N 119.317 0.300 1 901 82 82 VAL H H 7.426 0.030 1 902 82 82 VAL HA H 3.793 0.030 1 903 82 82 VAL HB H 2.116 0.030 1 904 82 82 VAL HG1 H 1.095 0.030 1 905 82 82 VAL HG2 H 0.969 0.030 1 906 82 82 VAL C C 177.533 0.300 1 907 82 82 VAL CA C 66.051 0.300 1 908 82 82 VAL CB C 31.959 0.300 1 909 82 82 VAL CG1 C 22.584 0.300 2 910 82 82 VAL CG2 C 21.050 0.300 2 911 82 82 VAL N N 117.712 0.300 1 912 83 83 HIS H H 7.805 0.030 1 913 83 83 HIS HA H 4.052 0.030 1 914 83 83 HIS HB2 H 3.456 0.030 2 915 83 83 HIS HB3 H 2.595 0.030 2 916 83 83 HIS HD2 H 7.140 0.030 1 917 83 83 HIS HE1 H 7.495 0.030 1 918 83 83 HIS C C 176.507 0.300 1 919 83 83 HIS CA C 59.949 0.300 1 920 83 83 HIS CB C 28.084 0.300 1 921 83 83 HIS CD2 C 127.235 0.300 1 922 83 83 HIS CE1 C 138.595 0.300 1 923 83 83 HIS N N 119.162 0.300 1 924 84 84 ILE H H 8.718 0.030 1 925 84 84 ILE HA H 3.477 0.030 1 926 84 84 ILE HB H 2.044 0.030 1 927 84 84 ILE HG12 H 2.320 0.030 2 928 84 84 ILE HG13 H 1.587 0.030 2 929 84 84 ILE HG2 H 1.083 0.030 1 930 84 84 ILE HD1 H 1.217 0.030 1 931 84 84 ILE C C 178.563 0.300 1 932 84 84 ILE CA C 66.762 0.300 1 933 84 84 ILE CB C 38.399 0.300 1 934 84 84 ILE CG1 C 31.113 0.300 1 935 84 84 ILE CG2 C 18.033 0.300 1 936 84 84 ILE CD1 C 14.433 0.300 1 937 84 84 ILE N N 118.862 0.300 1 938 85 85 GLU H H 7.942 0.030 1 939 85 85 GLU HA H 3.925 0.030 1 940 85 85 GLU HB2 H 2.134 0.030 2 941 85 85 GLU HB3 H 2.002 0.030 2 942 85 85 GLU HG2 H 2.440 0.030 2 943 85 85 GLU HG3 H 2.218 0.030 2 944 85 85 GLU C C 178.082 0.300 1 945 85 85 GLU CA C 59.246 0.300 1 946 85 85 GLU CB C 29.735 0.300 1 947 85 85 GLU CG C 36.493 0.300 1 948 85 85 GLU N N 118.254 0.300 1 949 86 86 ARG H H 8.205 0.030 1 950 86 86 ARG HA H 4.079 0.030 1 951 86 86 ARG HB2 H 1.818 0.030 2 952 86 86 ARG HB3 H 1.723 0.030 2 953 86 86 ARG HG2 H 1.772 0.030 2 954 86 86 ARG HG3 H 1.560 0.030 2 955 86 86 ARG HD2 H 3.081 0.030 1 956 86 86 ARG HD3 H 3.081 0.030 1 957 86 86 ARG C C 178.108 0.300 1 958 86 86 ARG CA C 58.482 0.300 1 959 86 86 ARG CB C 31.113 0.300 1 960 86 86 ARG CG C 27.648 0.300 1 961 86 86 ARG CD C 43.357 0.300 1 962 86 86 ARG N N 116.065 0.300 1 963 87 87 VAL H H 8.196 0.030 1 964 87 87 VAL HA H 3.663 0.030 1 965 87 87 VAL HB H 0.712 0.030 1 966 87 87 VAL HG1 H 0.501 0.030 1 967 87 87 VAL HG2 H 0.212 0.030 1 968 87 87 VAL C C 176.420 0.300 1 969 87 87 VAL CA C 64.286 0.300 1 970 87 87 VAL CB C 32.314 0.300 1 971 87 87 VAL CG1 C 22.376 0.300 2 972 87 87 VAL CG2 C 20.999 0.300 2 973 87 87 VAL N N 116.065 0.300 1 974 88 88 HIS H H 7.160 0.030 1 975 88 88 HIS HA H 4.844 0.030 1 976 88 88 HIS HB2 H 3.018 0.030 2 977 88 88 HIS HB3 H 2.825 0.030 2 978 88 88 HIS HD2 H 6.643 0.030 1 979 88 88 HIS HE1 H 7.929 0.030 1 980 88 88 HIS C C 174.464 0.300 1 981 88 88 HIS CA C 54.399 0.300 1 982 88 88 HIS CB C 28.350 0.300 1 983 88 88 HIS CD2 C 127.770 0.300 1 984 88 88 HIS CE1 C 140.052 0.300 1 985 88 88 HIS N N 115.396 0.300 1 986 89 89 LYS H H 7.393 0.030 1 987 89 89 LYS HA H 4.200 0.030 1 988 89 89 LYS HB2 H 1.851 0.030 1 989 89 89 LYS HB3 H 1.851 0.030 1 990 89 89 LYS HG2 H 1.331 0.030 2 991 89 89 LYS HG3 H 1.271 0.030 2 992 89 89 LYS HD2 H 1.624 0.030 1 993 89 89 LYS HD3 H 1.624 0.030 1 994 89 89 LYS HE2 H 2.931 0.030 1 995 89 89 LYS HE3 H 2.931 0.030 1 996 89 89 LYS C C 176.065 0.300 1 997 89 89 LYS CA C 56.712 0.300 1 998 89 89 LYS CB C 31.561 0.300 1 999 89 89 LYS CG C 24.783 0.300 1 1000 89 89 LYS CD C 29.068 0.300 1 1001 89 89 LYS CE C 42.215 0.300 1 1002 89 89 LYS N N 118.288 0.300 1 1003 90 90 LYS H H 7.765 0.030 1 1004 90 90 LYS HA H 4.343 0.030 1 1005 90 90 LYS HB2 H 1.766 0.030 2 1006 90 90 LYS HB3 H 1.611 0.030 2 1007 90 90 LYS HG2 H 1.269 0.030 1 1008 90 90 LYS HG3 H 1.269 0.030 1 1009 90 90 LYS HE2 H 2.860 0.030 1 1010 90 90 LYS HE3 H 2.860 0.030 1 1011 90 90 LYS C C 176.007 0.300 1 1012 90 90 LYS CA C 55.763 0.300 1 1013 90 90 LYS CB C 33.024 0.300 1 1014 90 90 LYS CG C 24.584 0.300 1 1015 90 90 LYS CD C 29.033 0.300 1 1016 90 90 LYS CE C 42.215 0.300 1 1017 90 90 LYS N N 119.970 0.300 1 1018 91 91 ILE H H 8.125 0.030 1 1019 91 91 ILE HA H 4.134 0.030 1 1020 91 91 ILE HB H 1.834 0.030 1 1021 91 91 ILE HG12 H 1.364 0.030 2 1022 91 91 ILE HG13 H 1.111 0.030 2 1023 91 91 ILE HG2 H 0.845 0.030 1 1024 91 91 ILE HD1 H 0.772 0.030 1 1025 91 91 ILE C C 175.304 0.300 1 1026 91 91 ILE CA C 61.117 0.300 1 1027 91 91 ILE CB C 38.692 0.300 1 1028 91 91 ILE CG1 C 27.138 0.300 1 1029 91 91 ILE CG2 C 17.574 0.300 1 1030 91 91 ILE CD1 C 12.814 0.300 1 1031 91 91 ILE N N 121.568 0.300 1 1032 92 92 LYS H H 7.856 0.030 1 1033 92 92 LYS HA H 4.148 0.030 1 1034 92 92 LYS HB2 H 1.786 0.030 2 1035 92 92 LYS HB3 H 1.707 0.030 2 1036 92 92 LYS HG2 H 1.374 0.030 1 1037 92 92 LYS HG3 H 1.374 0.030 1 1038 92 92 LYS HD2 H 1.665 0.030 1 1039 92 92 LYS HD3 H 1.665 0.030 1 1040 92 92 LYS HE2 H 2.971 0.030 1 1041 92 92 LYS HE3 H 2.971 0.030 1 1042 92 92 LYS C C 180.861 0.300 1 1043 92 92 LYS CA C 57.669 0.300 1 1044 92 92 LYS CB C 33.856 0.300 1 1045 92 92 LYS CG C 24.570 0.300 1 1046 92 92 LYS CD C 29.237 0.300 1 1047 92 92 LYS CE C 42.314 0.300 1 1048 92 92 LYS N N 129.415 0.300 1 stop_ save_