data_36075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The PHD finger of human Kiaa1045 protein ; _BMRB_accession_number 36075 _BMRB_flat_file_name bmr36075.str _Entry_type original _Submission_date 2017-04-24 _Accession_date 2017-06-19 _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 Miyamoto K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 315 "13C chemical shifts" 246 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-26 update BMRB 'update entry citation' 2018-04-30 original author 'original release' stop_ _Original_release_date 2017-06-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the PHD finger from the human KIAA1045 protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29430827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miyamoto Kazuhide . . 2 Yamashita Ayumi . . 3 Saito Kazuki . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 27 _Journal_issue 5 _Journal_ISSN 1469-896X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 987 _Page_last 992 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Synaptotagmin-like protein 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_ZN_1 $entity_ZN entity_ZN_2 $entity_ZN stop_ _System_molecular_weight . _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 'PHD finger protein 24' _Molecular_mass 6858.710 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; EMCDVCEVWTAESLFPCRVC TRVFHDGCLRRMGYIQGDSA AEVTEMAHTETGWSCHYCDN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 MET 3 3 CYS 4 4 ASP 5 5 VAL 6 6 CYS 7 7 GLU 8 8 VAL 9 9 TRP 10 10 THR 11 11 ALA 12 12 GLU 13 13 SER 14 14 LEU 15 15 PHE 16 16 PRO 17 17 CYS 18 18 ARG 19 19 VAL 20 20 CYS 21 21 THR 22 22 ARG 23 23 VAL 24 24 PHE 25 25 HIS 26 26 ASP 27 27 GLY 28 28 CYS 29 29 LEU 30 30 ARG 31 31 ARG 32 32 MET 33 33 GLY 34 34 TYR 35 35 ILE 36 36 GLN 37 37 GLY 38 38 ASP 39 39 SER 40 40 ALA 41 41 ALA 42 42 GLU 43 43 VAL 44 44 THR 45 45 GLU 46 46 MET 47 47 ALA 48 48 HIS 49 49 THR 50 50 GLU 51 51 THR 52 52 GLY 53 53 TRP 54 54 SER 55 55 CYS 56 56 HIS 57 57 TYR 58 58 CYS 59 59 ASP 60 60 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC ION' _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge . _Mol_paramagnetic . _Mol_aromatic . _Details . _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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM U-13C;15N PHD finger, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' Tris-HCl 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' dithiothreitol 1 mM 'natural abundance' ZnCl2 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % U-2H stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 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' 70 . mM pH 6.9 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 2 2 MET H H 7.34 0.03 1 2 2 2 MET HA H 4.33 0.03 1 3 2 2 MET HB2 H 1.54 0.03 1 4 2 2 MET HB3 H 1.54 0.03 1 5 2 2 MET HG2 H 2.12 0.03 1 6 2 2 MET HG3 H 2.12 0.03 1 7 2 2 MET HE H 1.732 0.03 1 8 2 2 MET C C 170.12 0.1 1 9 2 2 MET CA C 55.33 0.1 1 10 2 2 MET CB C 33.52 0.1 1 11 2 2 MET CG C 31.02 0.1 1 12 2 2 MET CE C 15.41 0.1 1 13 2 2 MET N N 119.12 0.2 1 14 3 3 CYS H H 8.64 0.03 1 15 3 3 CYS HA H 3.63 0.03 1 16 3 3 CYS HB2 H 1.80 0.03 1 17 3 3 CYS HB3 H 1.80 0.03 1 18 3 3 CYS C C 175.21 0.1 1 19 3 3 CYS CA C 58.32 0.1 1 20 3 3 CYS CB C 31.12 0.1 1 21 3 3 CYS N N 122.54 0.2 1 22 4 4 ASP H H 7.98 0.03 1 23 4 4 ASP HA H 4.23 0.03 1 24 4 4 ASP HB2 H 2.45 0.03 1 25 4 4 ASP HB3 H 2.45 0.03 1 26 4 4 ASP C C 175.53 0.1 1 27 4 4 ASP CA C 55.32 0.1 1 28 4 4 ASP CB C 39.45 0.1 1 29 4 4 ASP N N 123.55 0.2 1 30 5 5 VAL H H 9.12 0.03 1 31 5 5 VAL HA H 4.21 0.03 1 32 5 5 VAL HB H 1.98 0.03 1 33 5 5 VAL HG1 H 1.21 0.03 1 34 5 5 VAL HG2 H 1.32 0.03 1 35 5 5 VAL C C 180.23 0.1 1 36 5 5 VAL CA C 63.12 0.1 1 37 5 5 VAL CB C 30.14 0.1 1 38 5 5 VAL CG1 C 23.12 0.1 2 39 5 5 VAL CG2 C 22.19 0.1 2 40 5 5 VAL N N 119.01 0.2 1 41 6 6 CYS H H 7.71 0.03 1 42 6 6 CYS HA H 4.65 0.03 1 43 6 6 CYS HB2 H 2.98 0.03 1 44 6 6 CYS HB3 H 2.98 0.03 1 45 6 6 CYS C C 170.39 0.1 1 46 6 6 CYS CA C 58.11 0.1 1 47 6 6 CYS CB C 30.12 0.1 1 48 6 6 CYS N N 117.1 0.2 1 49 7 7 GLU H H 8.45 0.03 1 50 7 7 GLU HA H 3.87 0.03 1 51 7 7 GLU HB2 H 2.22 0.03 1 52 7 7 GLU HB3 H 2.22 0.03 1 53 7 7 GLU HG2 H 1.98 0.03 1 54 7 7 GLU HG3 H 1.98 0.03 1 55 7 7 GLU C C 172.35 0.1 1 56 7 7 GLU CA C 57.64 0.1 1 57 7 7 GLU CB C 30.21 0.1 1 58 7 7 GLU CG C 35.41 0.1 1 59 7 7 GLU N N 120.25 0.2 1 60 8 8 VAL H H 8.32 0.03 1 61 8 8 VAL HA H 4.66 0.03 1 62 8 8 VAL HB H 2.36 0.03 1 63 8 8 VAL HG1 H 0.525 0.03 1 64 8 8 VAL HG2 H 0.323 0.03 1 65 8 8 VAL C C 178.23 0.1 1 66 8 8 VAL CA C 61.32 0.1 1 67 8 8 VAL CB C 33.24 0.1 1 68 8 8 VAL CG1 C 21.33 0.1 2 69 8 8 VAL CG2 C 23.21 0.1 2 70 8 8 VAL N N 117.21 0.2 1 71 9 9 TRP H H 9.123 0.03 1 72 9 9 TRP HA H 4.36 0.03 1 73 9 9 TRP HB2 H 3.52 0.03 1 74 9 9 TRP HB3 H 3.52 0.03 1 75 9 9 TRP HD1 H 7.524 0.03 1 76 9 9 TRP HE1 H 11.3 0.03 1 77 9 9 TRP HE3 H 7.41 0.03 1 78 9 9 TRP HZ2 H 7.44 0.03 1 79 9 9 TRP HZ3 H 6.98 0.03 1 80 9 9 TRP HH2 H 7.23 0.03 1 81 9 9 TRP C C 176.24 0.1 1 82 9 9 TRP CA C 58.13 0.1 1 83 9 9 TRP CB C 32.47 0.1 1 84 9 9 TRP CD1 C 125.41 0.1 1 85 9 9 TRP CE3 C 123.41 0.1 1 86 9 9 TRP CZ2 C 114.33 0.1 1 87 9 9 TRP CZ3 C 122.01 0.1 1 88 9 9 TRP CH2 C 126.7 0.1 1 89 9 9 TRP N N 118.45 0.2 1 90 9 9 TRP NE1 N 130.98 0.2 1 91 10 10 THR H H 7.87 0.03 1 92 10 10 THR HA H 4.01 0.03 1 93 10 10 THR HB H 3.97 0.03 1 94 10 10 THR HG2 H 1.21 0.03 1 95 10 10 THR C C 175.47 0.1 1 96 10 10 THR CA C 60.24 0.1 1 97 10 10 THR CB C 70.23 0.1 1 98 10 10 THR CG2 C 19.54 0.1 1 99 10 10 THR N N 115.23 0.2 1 100 11 11 ALA H H 8.25 0.03 1 101 11 11 ALA HA H 3.88 0.03 1 102 11 11 ALA HB H 1.67 0.03 1 103 11 11 ALA C C 180 0.1 1 104 11 11 ALA CA C 53.21 0.1 1 105 11 11 ALA CB C 17.41 0.1 1 106 11 11 ALA N N 121.35 0.2 1 107 12 12 GLU H H 7.94 0.03 1 108 12 12 GLU HA H 4.21 0.03 1 109 12 12 GLU HB2 H 2.03 0.03 1 110 12 12 GLU HB3 H 2.03 0.03 1 111 12 12 GLU HG2 H 2.35 0.03 1 112 12 12 GLU HG3 H 2.35 0.03 1 113 12 12 GLU C C 174.21 0.1 1 114 12 12 GLU CA C 57.16 0.1 1 115 12 12 GLU CB C 29.64 0.1 1 116 12 12 GLU CG C 38.54 0.1 1 117 12 12 GLU N N 119.32 0.2 1 118 13 13 SER H H 7.45 0.03 1 119 13 13 SER HA H 4.05 0.03 1 120 13 13 SER HB2 H 4.25 0.03 1 121 13 13 SER HB3 H 4.25 0.03 1 122 13 13 SER C C 176.6 0.1 1 123 13 13 SER CA C 58.45 0.1 1 124 13 13 SER CB C 59.67 0.1 1 125 13 13 SER N N 117.41 0.2 1 126 14 14 LEU H H 7.34 0.03 1 127 14 14 LEU HA H 4.11 0.03 1 128 14 14 LEU HB2 H 0.54 0.03 2 129 14 14 LEU HB3 H 1.12 0.03 2 130 14 14 LEU HG H 1.78 0.03 1 131 14 14 LEU HD1 H 0.56 0.03 1 132 14 14 LEU HD2 H 0.99 0.03 1 133 14 14 LEU C C 172.74 0.1 1 134 14 14 LEU CA C 54.47 0.1 1 135 14 14 LEU CB C 39.78 0.1 1 136 14 14 LEU CG C 24.1 0.1 1 137 14 14 LEU CD1 C 21.54 0.1 2 138 14 14 LEU CD2 C 26.14 0.1 2 139 14 14 LEU N N 121.4 0.2 1 140 15 15 PHE H H 10.11 0.03 1 141 15 15 PHE HA H 4.95 0.03 1 142 15 15 PHE HB2 H 3.54 0.03 1 143 15 15 PHE HB3 H 3.54 0.03 1 144 15 15 PHE HD1 H 6.87 0.03 1 145 15 15 PHE HD2 H 6.87 0.03 1 146 15 15 PHE HE1 H 6.54 0.03 1 147 15 15 PHE HE2 H 6.54 0.03 1 148 15 15 PHE HZ H 6.14 0.03 1 149 15 15 PHE C C 171.35 0.1 1 150 15 15 PHE CA C 57.34 0.1 1 151 15 15 PHE CB C 39.47 0.1 1 152 15 15 PHE CD1 C 129.78 0.1 1 153 15 15 PHE CD2 C 129.78 0.1 1 154 15 15 PHE CE1 C 131.23 0.1 1 155 15 15 PHE CE2 C 131.23 0.1 1 156 15 15 PHE CZ C 128.47 0.1 1 157 15 15 PHE N N 121.47 0.2 1 158 16 16 PRO HA H 4.54 0.03 1 159 16 16 PRO HB2 H 2.58 0.03 2 160 16 16 PRO HB3 H 2.1 0.03 2 161 16 16 PRO HG2 H 1.74 0.03 1 162 16 16 PRO HG3 H 1.74 0.03 1 163 16 16 PRO HD2 H 3.68 0.03 2 164 16 16 PRO HD3 H 3.74 0.03 2 165 16 16 PRO C C 172.98 0.1 1 166 16 16 PRO CA C 63.41 0.1 1 167 16 16 PRO CB C 34.68 0.1 1 168 16 16 PRO CG C 24.41 0.1 1 169 16 16 PRO CD C 51.98 0.1 1 170 17 17 CYS H H 8.94 0.03 1 171 17 17 CYS HA H 4.91 0.03 1 172 17 17 CYS HB2 H 2.54 0.03 1 173 17 17 CYS HB3 H 2.54 0.03 1 174 17 17 CYS C C 174.95 0.1 1 175 17 17 CYS CA C 61.25 0.1 1 176 17 17 CYS CB C 28.65 0.1 1 177 17 17 CYS N N 122.47 0.2 1 178 18 18 ARG H H 6.87 0.03 1 179 18 18 ARG HA H 4.36 0.03 1 180 18 18 ARG HB2 H 1.66 0.03 1 181 18 18 ARG HB3 H 1.66 0.03 1 182 18 18 ARG HG2 H 1.65 0.03 2 183 18 18 ARG HG3 H 1.61 0.03 2 184 18 18 ARG HD2 H 3.21 0.03 1 185 18 18 ARG HD3 H 3.21 0.03 1 186 18 18 ARG C C 170.14 0.1 1 187 18 18 ARG CA C 56.47 0.1 1 188 18 18 ARG CB C 29.65 0.1 1 189 18 18 ARG CG C 28.47 0.1 1 190 18 18 ARG CD C 44.58 0.1 1 191 19 19 VAL H H 8.95 0.03 1 192 19 19 VAL HA H 3.85 0.03 1 193 19 19 VAL HB H 2.98 0.03 1 194 19 19 VAL HG1 H 1.12 0.03 1 195 19 19 VAL HG2 H 0.54 0.03 1 196 19 19 VAL C C 174.69 0.1 1 197 19 19 VAL CA C 63.25 0.1 1 198 19 19 VAL CB C 30.41 0.1 1 199 19 19 VAL CG1 C 23.14 0.1 2 200 19 19 VAL CG2 C 22.68 0.1 2 201 19 19 VAL N N 121.4 0.2 1 202 20 20 CYS H H 7.98 0.03 1 203 20 20 CYS HA H 4.55 0.03 1 204 20 20 CYS HB2 H 2.89 0.03 2 205 20 20 CYS HB3 H 2.14 0.03 2 206 20 20 CYS CB C 31.98 0.1 1 207 21 21 THR H H 8.14 0.03 1 208 21 21 THR HA H 4.26 0.03 1 209 21 21 THR HB H 3.97 0.03 1 210 21 21 THR HG2 H 1.54 0.03 1 211 21 21 THR C C 179.8 0.1 1 212 21 21 THR CA C 62.34 0.1 1 213 21 21 THR CB C 69.51 0.1 1 214 21 21 THR CG2 C 19.87 0.1 1 215 22 22 ARG H H 9.52 0.03 1 216 22 22 ARG HA H 4.13 0.03 1 217 22 22 ARG HB2 H 1.65 0.03 2 218 22 22 ARG HB3 H 2.1 0.03 2 219 22 22 ARG HG2 H 1.47 0.03 1 220 22 22 ARG HG3 H 1.47 0.03 1 221 22 22 ARG HD2 H 2.97 0.03 1 222 22 22 ARG HD3 H 2.97 0.03 1 223 22 22 ARG C C 175.445 0.1 1 224 22 22 ARG CB C 29.54 0.1 1 225 22 22 ARG CG C 32.1 0.1 1 226 22 22 ARG CD C 43.98 0.1 1 227 22 22 ARG N N 121.97 0.2 1 228 23 23 VAL H H 8.52 0.03 1 229 23 23 VAL HA H 4.87 0.03 1 230 23 23 VAL HB H 1.93 0.03 1 231 23 23 VAL HG1 H 0.23 0.03 1 232 23 23 VAL HG2 H 0.87 0.03 1 233 23 23 VAL C C 170.98 0.1 1 234 23 23 VAL CA C 61.14 0.1 1 235 23 23 VAL CB C 33.85 0.1 1 236 23 23 VAL CG1 C 19.78 0.1 2 237 23 23 VAL CG2 C 17.54 0.1 2 238 23 23 VAL N N 118.4 0.2 1 239 24 24 PHE H H 7.21 0.03 1 240 24 24 PHE HA H 4.95 0.03 1 241 24 24 PHE HB2 H 2.88 0.03 2 242 24 24 PHE HB3 H 3.01 0.03 2 243 24 24 PHE HD1 H 6.9 0.03 1 244 24 24 PHE HD2 H 6.9 0.03 1 245 24 24 PHE HE1 H 7.1 0.03 1 246 24 24 PHE HE2 H 7.1 0.03 1 247 24 24 PHE HZ H 7.9 0.03 1 248 24 24 PHE C C 170.97 0.1 1 249 24 24 PHE CA C 57.14 0.1 1 250 24 24 PHE CB C 42.74 0.1 1 251 24 24 PHE CD1 C 130.52 0.1 1 252 24 24 PHE CD2 C 130.52 0.1 1 253 24 24 PHE CE1 C 132.2 0.1 1 254 24 24 PHE CE2 C 132.2 0.1 1 255 24 24 PHE CZ C 127.5 0.1 1 256 24 24 PHE N N 119.5 0.2 1 257 25 25 HIS H H 10.58 0.03 1 258 25 25 HIS HA H 4.78 0.03 1 259 25 25 HIS HB2 H 3.11 0.03 2 260 25 25 HIS HB3 H 3.33 0.03 2 261 25 25 HIS HD2 H 6.87 0.03 1 262 25 25 HIS HE1 H 6.99 0.03 1 263 25 25 HIS C C 174.52 0.1 1 264 25 25 HIS CA C 56.24 0.1 1 265 25 25 HIS CB C 29.86 0.1 1 266 25 25 HIS CD2 C 118.5 0.1 1 267 25 25 HIS CE1 C 137.23 0.1 1 268 25 25 HIS N N 120.4 0.2 1 269 26 26 ASP H H 8.6 0.03 1 270 26 26 ASP HA H 4.06 0.03 1 271 26 26 ASP HB2 H 2.34 0.03 2 272 26 26 ASP HB3 H 2.65 0.03 2 273 26 26 ASP C C 180.66 0.1 1 274 26 26 ASP CA C 55.41 0.1 1 275 26 26 ASP CB C 38.47 0.1 1 276 26 26 ASP N N 121.4 0.2 1 277 27 27 GLY H H 7.55 0.03 1 278 27 27 GLY HA2 H 3.99 0.03 2 279 27 27 GLY HA3 H 4.01 0.03 2 280 27 27 GLY C C 179.52 0.1 1 281 27 27 GLY CA C 46.24 0.1 1 282 27 27 GLY N N 108.23 0.2 1 283 28 28 CYS H H 7.85 0.03 1 284 28 28 CYS HA H 3.92 0.03 1 285 28 28 CYS HB2 H 2.87 0.03 1 286 28 28 CYS HB3 H 2.87 0.03 1 287 28 28 CYS C C 179.52 0.1 1 288 28 28 CYS CA C 61.44 0.1 1 289 28 28 CYS CB C 28.44 0.1 1 290 28 28 CYS N N 122.01 0.2 1 291 29 29 LEU H H 8.12 0.03 1 292 29 29 LEU HA H 4.26 0.03 1 293 29 29 LEU HB2 H 2.12 0.03 1 294 29 29 LEU HB3 H 2.12 0.03 1 295 29 29 LEU HG H 1.74 0.03 1 296 29 29 LEU HD1 H 0.12 0.03 1 297 29 29 LEU HD2 H 0.56 0.03 1 298 29 29 LEU C C 180.47 0.1 1 299 29 29 LEU CA C 56.24 0.1 1 300 29 29 LEU CB C 39.47 0.1 1 301 29 29 LEU CG C 25.84 0.1 1 302 29 29 LEU CD1 C 24.59 0.1 2 303 29 29 LEU CD2 C 22.14 0.1 2 304 29 29 LEU N N 120.74 0.2 1 305 30 30 ARG H H 8.74 0.03 1 306 30 30 ARG HA H 4.19 0.03 1 307 30 30 ARG HB2 H 2.24 0.03 1 308 30 30 ARG HB3 H 2.24 0.03 1 309 30 30 ARG HG2 H 1.87 0.03 2 310 30 30 ARG HG3 H 1.87 0.03 2 311 30 30 ARG HD2 H 2.98 0.03 1 312 30 30 ARG HD3 H 2.98 0.03 1 313 30 30 ARG C C 180.5 0.1 1 314 30 30 ARG CA C 55.41 0.1 1 315 30 30 ARG CB C 29.69 0.1 1 316 30 30 ARG CG C 27.54 0.1 1 317 30 30 ARG CD C 44.1 0.1 1 318 30 30 ARG N N 119.4 0.2 1 319 31 31 ARG H H 7.41 0.03 1 320 31 31 ARG HA H 4 0.03 1 321 31 31 ARG HB2 H 1.58 0.03 1 322 31 31 ARG HB3 H 1.58 0.03 1 323 31 31 ARG HG2 H 1.77 0.03 1 324 31 31 ARG HG3 H 1.77 0.03 1 325 31 31 ARG HD2 H 3.32 0.03 1 326 31 31 ARG HD3 H 3.32 0.03 1 327 31 31 ARG C C 177.21 0.1 1 328 31 31 ARG CA C 56.31 0.1 1 329 31 31 ARG CB C 29.54 0.1 1 330 31 31 ARG CG C 25.41 0.1 1 331 31 31 ARG CD C 45.1 0.1 1 332 31 31 ARG N N 118.01 0.2 1 333 32 32 MET H H 8.52 0.03 1 334 32 32 MET HA H 4.52 0.03 1 335 32 32 MET HB2 H 1.84 0.03 1 336 32 32 MET HB3 H 1.84 0.03 1 337 32 32 MET HG2 H 2.54 0.03 1 338 32 32 MET HG3 H 2.54 0.03 1 339 32 32 MET HE H 1.78 0.03 1 340 32 32 MET C C 174.21 0.1 1 341 32 32 MET CA C 55.31 0.1 1 342 32 32 MET CB C 33.25 0.1 1 343 32 32 MET CG C 34.65 0.1 1 344 32 32 MET CE C 18.41 0.1 1 345 32 32 MET N N 116.02 0.2 1 346 33 33 GLY H H 7.88 0.03 1 347 33 33 GLY HA2 H 3.9 0.03 2 348 33 33 GLY HA3 H 4.01 0.03 2 349 33 33 GLY C C 175.41 0.1 1 350 33 33 GLY CA C 45.51 0.1 1 351 33 33 GLY N N 108.65 0.2 1 352 34 34 TYR H H 8.52 0.03 1 353 34 34 TYR HA H 4.33 0.03 1 354 34 34 TYR HB2 H 2.87 0.03 2 355 34 34 TYR HB3 H 3.14 0.03 2 356 34 34 TYR HD1 H 7.01 0.03 1 357 34 34 TYR HD2 H 7.01 0.03 1 358 34 34 TYR HE1 H 6.85 0.03 1 359 34 34 TYR HE2 H 6.85 0.03 1 360 34 34 TYR C C 176.41 0.1 1 361 34 34 TYR CA C 58.23 0.1 1 362 34 34 TYR CB C 40.58 0.1 1 363 34 34 TYR CD1 C 131.2 0.1 1 364 34 34 TYR CD2 C 131.2 0.1 1 365 34 34 TYR CE1 C 115.95 0.1 1 366 34 34 TYR CE2 C 115.95 0.1 1 367 34 34 TYR N N 118.41 0.2 1 368 35 35 ILE H H 8.01 0.03 1 369 35 35 ILE HA H 3.08 0.03 1 370 35 35 ILE HB H 1.89 0.03 1 371 35 35 ILE HG12 H 1.23 0.03 1 372 35 35 ILE HG13 H 1.23 0.03 1 373 35 35 ILE HG2 H 0.52 0.03 1 374 35 35 ILE HD1 H 0.39 0.03 1 375 35 35 ILE C C 171.41 0.1 1 376 35 35 ILE CA C 60.98 0.1 1 377 35 35 ILE CB C 41.52 0.1 1 378 35 35 ILE CG1 C 28.14 0.1 1 379 35 35 ILE CG2 C 15.41 0.1 1 380 35 35 ILE CD1 C 14.52 0.1 1 381 35 35 ILE N N 119.77 0.2 1 382 36 36 GLN H H 7.98 0.03 1 383 36 36 GLN HA H 4.36 0.03 1 384 36 36 GLN HB2 H 2.55 0.03 1 385 36 36 GLN HB3 H 2.55 0.03 1 386 36 36 GLN HG2 H 2.14 0.03 1 387 36 36 GLN HG3 H 2.14 0.03 1 388 36 36 GLN HE21 H 7.4 0.03 2 389 36 36 GLN HE22 H 7 0.03 2 390 36 36 GLN C C 178.365 0.1 1 391 36 36 GLN CA C 56.41 0.1 1 392 36 36 GLN CB C 29.56 0.1 1 393 36 36 GLN CG C 35.14 0.1 1 394 36 36 GLN N N 121.41 0.2 1 395 36 36 GLN NE2 N 115.14 0.2 1 396 37 37 GLY H H 9.45 0.03 1 397 37 37 GLY HA2 H 3.93 0.03 1 398 37 37 GLY HA3 H 3.93 0.03 1 399 37 37 GLY C C 176.54 0.1 1 400 37 37 GLY CA C 45.52 0.1 1 401 37 37 GLY N N 109.14 0.2 1 402 38 38 ASP H H 8.91 0.03 1 403 38 38 ASP HA H 4.54 0.03 1 404 38 38 ASP HB2 H 2.31 0.03 1 405 38 38 ASP HB3 H 2.31 0.03 1 406 38 38 ASP C C 178.95 0.1 1 407 38 38 ASP CA C 54.74 0.1 1 408 38 38 ASP CB C 38.744 0.1 1 409 38 38 ASP N N 120.99 0.2 1 410 39 39 SER H H 8.97 0.03 1 411 39 39 SER HA H 4.34 0.03 1 412 39 39 SER HB2 H 4.35 0.03 2 413 39 39 SER HB3 H 4.15 0.03 2 414 39 39 SER C C 178.54 0.1 1 415 39 39 SER CA C 58.21 0.1 1 416 39 39 SER CB C 65.14 0.1 1 417 39 39 SER N N 116.7 0.2 1 418 40 40 ALA H H 7.93 0.03 1 419 40 40 ALA HA H 4.2 0.03 1 420 40 40 ALA HB H 1.78 0.03 1 421 40 40 ALA C C 179.81 0.1 1 422 40 40 ALA CA C 53.44 0.1 1 423 40 40 ALA CB C 23.1 0.1 1 424 40 40 ALA N N 123.54 0.2 1 425 41 41 ALA H H 7.93 0.03 1 426 41 41 ALA HA H 4.1 0.03 1 427 41 41 ALA HB H 1.96 0.03 1 428 41 41 ALA C C 179.41 0.1 1 429 41 41 ALA CA C 52.41 0.1 1 430 41 41 ALA CB C 19.04 0.1 1 431 41 41 ALA N N 122.41 0.2 1 432 42 42 GLU H H 7.14 0.03 1 433 42 42 GLU HA H 3.98 0.03 1 434 42 42 GLU HB2 H 1.88 0.03 2 435 42 42 GLU HB3 H 1.78 0.03 2 436 42 42 GLU HG2 H 2.3 0.03 1 437 42 42 GLU HG3 H 2.3 0.03 1 438 42 42 GLU C C 174.35 0.1 1 439 42 42 GLU CA C 57.25 0.1 1 440 42 42 GLU CB C 33.25 0.1 1 441 42 42 GLU CG C 37.41 0.1 1 442 42 42 GLU N N 119.8 0.2 1 443 43 43 VAL H H 7.16 0.03 1 444 43 43 VAL HA H 3.86 0.03 1 445 43 43 VAL HB H 1.67 0.03 1 446 43 43 VAL HG1 H 0.696 0.03 1 447 43 43 VAL HG2 H 0.321 0.03 1 448 43 43 VAL C C 179.63 0.1 1 449 43 43 VAL CA C 62.52 0.1 1 450 43 43 VAL CB C 35.14 0.1 1 451 43 43 VAL CG1 C 21.36 0.1 2 452 43 43 VAL CG2 C 22.25 0.1 2 453 43 43 VAL N N 121.14 0.2 1 454 44 44 THR H H 8.66 0.03 1 455 44 44 THR HA H 4.06 0.03 1 456 44 44 THR HB H 3.85 0.03 1 457 44 44 THR HG2 H 0.94 0.03 1 458 44 44 THR C C 176.52 0.1 1 459 44 44 THR CA C 62.41 0.1 1 460 44 44 THR CB C 70.25 0.1 1 461 44 44 THR CG2 C 23.85 0.1 1 462 44 44 THR N N 115.4 0.2 1 463 45 45 GLU H H 7.84 0.03 1 464 45 45 GLU HA H 4.29 0.03 1 465 45 45 GLU HB2 H 1.99 0.03 1 466 45 45 GLU HB3 H 1.99 0.03 1 467 45 45 GLU HG2 H 2.3 0.03 1 468 45 45 GLU HG3 H 2.3 0.03 1 469 45 45 GLU C C 174.25 0.1 1 470 45 45 GLU CA C 56.5 0.1 1 471 45 45 GLU CB C 32.54 0.1 1 472 45 45 GLU CG C 38.52 0.1 1 473 45 45 GLU N N 120.58 0.2 1 474 46 46 MET H H 7.43 0.03 1 475 46 46 MET HA H 4.23 0.03 1 476 46 46 MET HB2 H 1.85 0.03 2 477 46 46 MET HB3 H 1.78 0.03 2 478 46 46 MET HG2 H 2.22 0.03 1 479 46 46 MET HG3 H 2.22 0.03 1 480 46 46 MET HE H 1.5 0.03 1 481 46 46 MET C C 179.5 0.1 1 482 46 46 MET CA C 55.47 0.1 1 483 46 46 MET CB C 29.52 0.1 1 484 46 46 MET CG C 33.14 0.1 1 485 46 46 MET CE C 18.41 0.1 1 486 46 46 MET N N 120.85 0.2 1 487 47 47 ALA H H 7.45 0.03 1 488 47 47 ALA HA H 4.04 0.03 1 489 47 47 ALA HB H 1.83 0.03 1 490 47 47 ALA C C 178.3 0.1 1 491 47 47 ALA CA C 53.41 0.1 1 492 47 47 ALA CB C 23.21 0.1 1 493 47 47 ALA N N 123.4 0.2 1 494 48 48 HIS H H 8.33 0.03 1 495 48 48 HIS HA H 4.86 0.03 1 496 48 48 HIS HB2 H 3.25 0.03 1 497 48 48 HIS HB3 H 3.25 0.03 1 498 48 48 HIS HD2 H 6.53 0.03 1 499 48 48 HIS HE1 H 7.14 0.03 1 500 48 48 HIS C C 173.2 0.1 1 501 48 48 HIS CA C 56.47 0.1 1 502 48 48 HIS CB C 32.59 0.1 1 503 48 48 HIS CD2 C 123.25 0.1 1 504 48 48 HIS CE1 C 139.5 0.1 1 505 48 48 HIS N N 119.2 0.2 1 506 49 49 THR HA H 4.11 0.03 1 507 49 49 THR HB H 3.5 0.03 1 508 49 49 THR HG2 H 0.97 0.03 1 509 49 49 THR C C 176.52 0.1 1 510 49 49 THR CA C 61.97 0.1 1 511 49 49 THR CB C 71.22 0.1 1 512 49 49 THR CG2 C 19.5 0.1 1 513 50 50 GLU H H 7.88 0.03 1 514 50 50 GLU HA H 4.09 0.03 1 515 50 50 GLU HB2 H 1.85 0.03 1 516 50 50 GLU HB3 H 1.85 0.03 1 517 50 50 GLU HG2 H 2.5 0.03 1 518 50 50 GLU HG3 H 2.5 0.03 1 519 50 50 GLU C C 179.87 0.1 1 520 50 50 GLU CA C 57.41 0.1 1 521 50 50 GLU CB C 29.14 0.1 1 522 50 50 GLU CG C 35.49 0.1 1 523 50 50 GLU N N 120.69 0.2 1 524 51 51 THR H H 7.19 0.03 1 525 51 51 THR HA H 3.81 0.03 1 526 51 51 THR HB H 4.51 0.03 1 527 51 51 THR HG2 H 1.35 0.03 1 528 51 51 THR C C 176.85 0.1 1 529 51 51 THR CA C 62.84 0.1 1 530 51 51 THR CB C 70.68 0.1 1 531 51 51 THR CG2 C 20.1 0.1 1 532 51 51 THR N N 115.5 0.2 1 533 52 52 GLY H H 8.52 0.03 1 534 52 52 GLY HA2 H 4.68 0.03 1 535 52 52 GLY HA3 H 4.68 0.03 1 536 52 52 GLY C C 173.5 0.1 1 537 52 52 GLY CA C 45.38 0.1 1 538 52 52 GLY N N 109.98 0.2 1 539 53 53 TRP H H 8.74 0.03 1 540 53 53 TRP HA H 4.78 0.03 1 541 53 53 TRP HB2 H 3.52 0.03 1 542 53 53 TRP HB3 H 3.52 0.03 1 543 53 53 TRP HD1 H 7.25 0.03 1 544 53 53 TRP HE1 H 8.54 0.03 1 545 53 53 TRP HE3 H 7.31 0.03 1 546 53 53 TRP HZ2 H 6.54 0.03 1 547 53 53 TRP HZ3 H 6.21 0.03 1 548 53 53 TRP HH2 H 6.1 0.03 1 549 53 53 TRP C C 171.01 0.1 1 550 53 53 TRP CA C 57.41 0.1 1 551 53 53 TRP CB C 29.52 0.1 1 552 53 53 TRP CD1 C 128.54 0.1 1 553 53 53 TRP CE3 C 125.14 0.1 1 554 53 53 TRP CZ2 C 115.81 0.1 1 555 53 53 TRP CZ3 C 119.54 0.1 1 556 53 53 TRP CH2 C 125.41 0.1 1 557 53 53 TRP N N 122.51 0.2 1 558 53 53 TRP NE1 N 129.59 0.2 1 559 54 54 SER H H 8.03 0.03 1 560 54 54 SER HA H 3.39 0.03 1 561 54 54 SER HB2 H 3.52 0.03 1 562 54 54 SER HB3 H 3.52 0.03 1 563 54 54 SER C C 176.5 0.1 1 564 54 54 SER CA C 58.47 0.1 1 565 54 54 SER CB C 68.2 0.1 1 566 54 54 SER N N 119.8 0.2 1 567 55 55 CYS H H 10.25 0.03 1 568 55 55 CYS HA H 4.11 0.03 1 569 55 55 CYS HB2 H 2.55 0.03 2 570 55 55 CYS HB3 H 2.51 0.03 2 571 55 55 CYS CA C 58.32 0.1 1 572 55 55 CYS CB C 28.14 0.1 1 573 55 55 CYS N N 124.14 0.2 1 574 56 56 HIS H H 7.69 0.03 1 575 56 56 HIS HA H 4.33 0.03 1 576 56 56 HIS HB2 H 2.51 0.03 1 577 56 56 HIS HB3 H 2.51 0.03 1 578 56 56 HIS HD2 H 6.25 0.03 1 579 56 56 HIS HE1 H 6.25 0.03 1 580 56 56 HIS C C 178.14 0.1 1 581 56 56 HIS CA C 56.78 0.1 1 582 56 56 HIS CB C 29.54 0.1 1 583 56 56 HIS CD2 C 123.25 0.1 1 584 56 56 HIS CE1 C 137.709 0.1 1 585 56 56 HIS N N 115.41 0.2 1 586 57 57 TYR H H 9.41 0.03 1 587 57 57 TYR HA H 3.99 0.03 1 588 57 57 TYR HB2 H 3.12 0.03 1 589 57 57 TYR HB3 H 3.12 0.03 1 590 57 57 TYR HD1 H 7.51 0.03 1 591 57 57 TYR HD2 H 7.51 0.03 1 592 57 57 TYR HE1 H 6.99 0.03 1 593 57 57 TYR HE2 H 6.99 0.03 1 594 57 57 TYR C C 179.51 0.1 1 595 57 57 TYR CA C 58.12 0.1 1 596 57 57 TYR CB C 35.41 0.1 1 597 57 57 TYR CD1 C 135.41 0.1 1 598 57 57 TYR CD2 C 135.41 0.1 1 599 57 57 TYR CE1 C 121.1 0.1 1 600 57 57 TYR CE2 C 121.1 0.1 1 601 57 57 TYR N N 120.85 0.2 1 602 58 58 CYS H H 8.65 0.03 1 603 58 58 CYS HA H 4.32 0.03 1 604 58 58 CYS HB2 H 2.9 0.03 2 605 58 58 CYS HB3 H 2.82 0.03 2 606 58 58 CYS C C 179.5 0.1 1 607 58 58 CYS CA C 58.21 0.1 1 608 58 58 CYS CB C 29.74 0.1 1 609 58 58 CYS N N 121.7 0.2 1 610 59 59 ASP H H 8.57 0.03 1 611 59 59 ASP HA H 4.18 0.03 1 612 59 59 ASP HB2 H 2.54 0.03 1 613 59 59 ASP HB3 H 2.54 0.03 1 614 59 59 ASP C C 174.52 0.1 1 615 59 59 ASP CA C 53.65 0.1 1 616 59 59 ASP CB C 39.7 0.1 1 stop_ save_