data_25913 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of RNF126 N-terminal zinc finger domain ; _BMRB_accession_number 25913 _BMRB_flat_file_name bmr25913.str _Entry_type original _Submission_date 2015-12-01 _Accession_date 2015-12-01 _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 Martinez-Lumbreras Santiago . . 2 Krysztofinska Ewelina M. . 3 Thapaliya Arjun . . 4 Isaacson Rivka L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 227 "13C chemical shifts" 183 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25914 'RNF126 N-terminal zinc finger domain in complex with BAG6 Ubiquitin-like domain' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional insights into the E3 ligase, RNF126 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27193484 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krysztofinska Ewelina M. . 2 Martinez-Lumbreras Santiago . . 3 Thapaliya Arjun . . 4 Evans Nicola J. . 5 High Stephen . . 6 Isaacson Rivka L. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26433 _Page_last 26433 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNF126 N-terminal zinc finger domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4705.417 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GSMAEASPHPGRYFCHCCSV EIVPRLPDYICPRCESGFIE EL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 ALA 5 3 GLU 6 4 ALA 7 5 SER 8 6 PRO 9 7 HIS 10 8 PRO 11 9 GLY 12 10 ARG 13 11 TYR 14 12 PHE 15 13 CYS 16 14 HIS 17 15 CYS 18 16 CYS 19 17 SER 20 18 VAL 21 19 GLU 22 20 ILE 23 21 VAL 24 22 PRO 25 23 ARG 26 24 LEU 27 25 PRO 28 26 ASP 29 27 TYR 30 28 ILE 31 29 CYS 32 30 PRO 33 31 ARG 34 32 CYS 35 33 GLU 36 34 SER 37 35 GLY 38 36 PHE 39 37 ILE 40 38 GLU 41 39 GLU 42 40 LEU 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 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_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 human 9606 Eukaryota Metazoa Homo sapiens RNF126 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' . Escherichia coli 'BL21 (DE3)' PET28 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_1 350-750 uM '[U-99% 13C; U-99% 15N]' 'ZINC ION' 350-750 uM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM 'natural abundance' DSS 10 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 350-750 uM '[U-99% 13C; U-99% 15N]' 'ZINC ION' 350-750 uM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM 'natural abundance' DSS 10 uM 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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' 0.12 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS as internal reference' 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 -1 1 GLY HA3 H 3.901 0.000 2 2 -1 1 GLY CA C 43.501 0.000 1 3 0 2 SER HA H 4.525 0.000 1 4 0 2 SER HB2 H 3.914 0.000 2 5 0 2 SER HB3 H 3.870 0.002 2 6 0 2 SER C C 174.776 0.001 1 7 0 2 SER CA C 58.364 0.038 1 8 0 2 SER CB C 64.049 0.040 1 9 1 3 MET H H 8.592 0.013 1 10 1 3 MET HA H 4.486 0.007 1 11 1 3 MET HB2 H 2.114 0.000 2 12 1 3 MET HB3 H 2.014 0.000 2 13 1 3 MET HG2 H 2.626 0.000 2 14 1 3 MET HG3 H 2.556 0.000 2 15 1 3 MET HE H 2.097 0.000 1 16 1 3 MET C C 176.177 0.012 1 17 1 3 MET CA C 55.804 0.023 1 18 1 3 MET CB C 32.941 0.016 1 19 1 3 MET CG C 32.088 0.004 1 20 1 3 MET CE C 16.973 0.000 1 21 1 3 MET N N 123.174 0.090 1 22 2 4 ALA H H 8.337 0.003 1 23 2 4 ALA HA H 4.293 0.007 1 24 2 4 ALA HB H 1.380 0.006 1 25 2 4 ALA C C 177.812 0.010 1 26 2 4 ALA CA C 52.809 0.074 1 27 2 4 ALA CB C 19.224 0.097 1 28 2 4 ALA N N 125.785 0.028 1 29 3 5 GLU H H 8.274 0.004 1 30 3 5 GLU HA H 4.256 0.006 1 31 3 5 GLU HB2 H 2.047 0.002 2 32 3 5 GLU HB3 H 1.946 0.007 2 33 3 5 GLU HG2 H 2.271 0.001 2 34 3 5 GLU C C 176.186 0.007 1 35 3 5 GLU CA C 56.377 0.022 1 36 3 5 GLU CB C 30.549 0.035 1 37 3 5 GLU CG C 36.311 0.000 1 38 3 5 GLU N N 120.731 0.025 1 39 4 6 ALA H H 8.271 0.007 1 40 4 6 ALA HA H 4.345 0.009 1 41 4 6 ALA HB H 1.392 0.010 1 42 4 6 ALA C C 177.530 0.007 1 43 4 6 ALA CA C 52.413 0.078 1 44 4 6 ALA CB C 19.466 0.050 1 45 4 6 ALA N N 125.716 0.033 1 46 5 7 SER H H 8.259 0.004 1 47 5 7 SER HA H 4.724 0.013 1 48 5 7 SER HB2 H 3.840 0.005 2 49 5 7 SER HB3 H 3.800 0.009 2 50 5 7 SER C C 172.661 0.000 1 51 5 7 SER CA C 56.354 0.019 1 52 5 7 SER CB C 63.442 0.071 1 53 5 7 SER N N 117.161 0.043 1 54 6 8 PRO HA H 4.414 0.003 1 55 6 8 PRO HB2 H 2.232 0.007 2 56 6 8 PRO HB3 H 1.810 0.012 2 57 6 8 PRO HG2 H 1.969 0.008 2 58 6 8 PRO HD2 H 3.783 0.005 2 59 6 8 PRO HD3 H 3.687 0.006 2 60 6 8 PRO C C 176.523 0.000 1 61 6 8 PRO CA C 63.385 0.064 1 62 6 8 PRO CB C 32.187 0.092 1 63 6 8 PRO CG C 26.988 0.179 1 64 6 8 PRO CD C 50.754 0.028 1 65 7 9 HIS H H 8.489 0.004 1 66 7 9 HIS HA H 4.980 0.009 1 67 7 9 HIS HB2 H 3.220 0.003 2 68 7 9 HIS HB3 H 3.150 0.006 2 69 7 9 HIS HD2 H 7.268 0.007 1 70 7 9 HIS C C 172.577 0.000 1 71 7 9 HIS CA C 53.492 0.010 1 72 7 9 HIS CB C 29.133 0.059 1 73 7 9 HIS CD2 C 120.387 0.068 1 74 7 9 HIS N N 120.170 0.045 1 75 8 10 PRO HA H 4.546 0.009 1 76 8 10 PRO HB2 H 2.338 0.021 2 77 8 10 PRO HB3 H 2.032 0.003 2 78 8 10 PRO HG2 H 2.024 0.009 2 79 8 10 PRO HD2 H 3.710 0.004 2 80 8 10 PRO HD3 H 3.596 0.017 2 81 8 10 PRO C C 177.382 0.000 1 82 8 10 PRO CA C 63.443 0.186 1 83 8 10 PRO CB C 32.377 0.036 1 84 8 10 PRO CG C 27.340 0.000 1 85 8 10 PRO CD C 50.627 0.022 1 86 9 11 GLY H H 8.635 0.009 1 87 9 11 GLY HA2 H 4.049 0.006 2 88 9 11 GLY HA3 H 3.955 0.007 2 89 9 11 GLY C C 172.859 0.006 1 90 9 11 GLY CA C 45.211 0.065 1 91 9 11 GLY N N 110.263 0.174 1 92 10 12 ARG H H 8.229 0.005 1 93 10 12 ARG HA H 4.782 0.027 1 94 10 12 ARG HB2 H 1.822 0.005 2 95 10 12 ARG HB3 H 1.641 0.005 2 96 10 12 ARG HG2 H 1.680 0.009 2 97 10 12 ARG HG3 H 1.618 0.011 2 98 10 12 ARG HD2 H 3.226 0.004 2 99 10 12 ARG HD3 H 3.150 0.006 2 100 10 12 ARG HE H 7.550 0.003 1 101 10 12 ARG C C 175.125 0.002 1 102 10 12 ARG CA C 55.356 0.086 1 103 10 12 ARG CB C 32.982 0.008 1 104 10 12 ARG CG C 27.183 0.032 1 105 10 12 ARG CD C 43.757 0.075 1 106 10 12 ARG N N 121.025 0.056 1 107 10 12 ARG NE N 85.379 0.026 1 108 11 13 TYR H H 8.692 0.004 1 109 11 13 TYR HA H 5.328 0.006 1 110 11 13 TYR HB2 H 2.937 0.006 2 111 11 13 TYR HB3 H 2.569 0.008 2 112 11 13 TYR HD1 H 6.946 0.007 3 113 11 13 TYR HD2 H 6.946 0.007 3 114 11 13 TYR HE1 H 6.845 0.004 3 115 11 13 TYR HE2 H 6.845 0.004 3 116 11 13 TYR C C 174.229 0.004 1 117 11 13 TYR CA C 57.049 0.145 1 118 11 13 TYR CB C 43.051 0.055 1 119 11 13 TYR CD1 C 133.503 0.000 3 120 11 13 TYR CD2 C 133.503 0.000 3 121 11 13 TYR CE1 C 117.984 0.064 3 122 11 13 TYR CE2 C 117.984 0.064 3 123 11 13 TYR N N 121.353 0.029 1 124 12 14 PHE H H 9.415 0.011 1 125 12 14 PHE HA H 4.884 0.010 1 126 12 14 PHE HB2 H 2.766 0.017 2 127 12 14 PHE HD1 H 6.513 0.016 3 128 12 14 PHE HD2 H 6.513 0.016 3 129 12 14 PHE HE1 H 7.042 0.006 3 130 12 14 PHE HE2 H 7.042 0.006 3 131 12 14 PHE HZ H 7.042 0.001 1 132 12 14 PHE C C 174.224 0.000 1 133 12 14 PHE CA C 57.019 0.046 1 134 12 14 PHE CB C 44.078 0.026 1 135 12 14 PHE CD1 C 131.648 0.012 3 136 12 14 PHE CD2 C 131.648 0.012 3 137 12 14 PHE CE1 C 131.381 0.257 3 138 12 14 PHE CE2 C 131.381 0.257 3 139 12 14 PHE CZ C 129.742 0.000 1 140 12 14 PHE N N 122.456 0.054 1 141 13 15 CYS H H 7.942 0.004 1 142 13 15 CYS HA H 4.653 0.008 1 143 13 15 CYS HB2 H 2.803 0.007 2 144 13 15 CYS HB3 H 2.728 0.009 2 145 13 15 CYS C C 176.686 0.004 1 146 13 15 CYS CA C 58.328 0.039 1 147 13 15 CYS CB C 31.220 0.003 1 148 13 15 CYS N N 128.438 0.043 1 149 14 16 HIS H H 8.971 0.004 1 150 14 16 HIS HA H 4.323 0.014 1 151 14 16 HIS HB2 H 3.050 0.012 2 152 14 16 HIS HB3 H 2.757 0.007 2 153 14 16 HIS HD2 H 6.925 0.025 1 154 14 16 HIS C C 175.452 0.003 1 155 14 16 HIS CA C 58.736 0.035 1 156 14 16 HIS CB C 29.191 0.076 1 157 14 16 HIS CD2 C 118.927 0.031 1 158 14 16 HIS N N 126.467 0.052 1 159 15 17 CYS H H 9.195 0.005 1 160 15 17 CYS HA H 4.442 0.009 1 161 15 17 CYS HB2 H 3.282 0.004 2 162 15 17 CYS HB3 H 3.218 0.008 2 163 15 17 CYS C C 176.939 0.001 1 164 15 17 CYS CA C 61.704 0.029 1 165 15 17 CYS CB C 28.341 0.032 1 166 15 17 CYS N N 123.882 0.026 1 167 16 18 CYS H H 9.794 0.006 1 168 16 18 CYS HA H 3.998 0.008 1 169 16 18 CYS HB2 H 2.877 0.011 2 170 16 18 CYS HB3 H 2.625 0.007 2 171 16 18 CYS C C 175.557 0.023 1 172 16 18 CYS CB C 30.961 0.006 1 173 16 18 CYS N N 124.898 0.050 1 174 17 19 SER H H 7.950 0.005 1 175 17 19 SER HA H 3.755 0.004 1 176 17 19 SER HB2 H 4.208 0.013 2 177 17 19 SER HB3 H 3.890 0.005 2 178 17 19 SER C C 173.790 0.000 1 179 17 19 SER CA C 58.868 0.058 1 180 17 19 SER CB C 61.703 0.025 1 181 17 19 SER N N 114.055 0.051 1 182 18 20 VAL H H 6.438 0.015 1 183 18 20 VAL HA H 4.458 0.004 1 184 18 20 VAL HB H 2.047 0.006 1 185 18 20 VAL HG1 H 0.783 0.012 2 186 18 20 VAL HG2 H 0.691 0.016 2 187 18 20 VAL C C 173.765 0.004 1 188 18 20 VAL CA C 59.032 0.064 1 189 18 20 VAL CB C 36.667 0.059 1 190 18 20 VAL CG1 C 21.607 0.021 2 191 18 20 VAL CG2 C 19.358 0.021 2 192 18 20 VAL N N 111.916 0.040 1 193 19 21 GLU H H 8.346 0.004 1 194 19 21 GLU HA H 5.023 0.007 1 195 19 21 GLU HB2 H 2.062 0.018 2 196 19 21 GLU HG2 H 2.669 0.006 2 197 19 21 GLU HG3 H 2.309 0.006 2 198 19 21 GLU C C 176.506 0.006 1 199 19 21 GLU CA C 56.818 0.102 1 200 19 21 GLU CB C 30.165 0.097 1 201 19 21 GLU CG C 36.922 0.003 1 202 19 21 GLU N N 123.431 0.035 1 203 20 22 ILE H H 8.537 0.005 1 204 20 22 ILE HA H 4.741 0.007 1 205 20 22 ILE HB H 1.683 0.020 1 206 20 22 ILE HG12 H 1.255 0.008 2 207 20 22 ILE HG2 H 1.072 0.005 1 208 20 22 ILE HD1 H 0.741 0.007 1 209 20 22 ILE C C 175.511 0.004 1 210 20 22 ILE CA C 58.945 0.094 1 211 20 22 ILE CB C 44.667 0.023 1 212 20 22 ILE CG1 C 26.526 0.027 1 213 20 22 ILE CG2 C 21.253 0.009 1 214 20 22 ILE CD1 C 15.356 0.033 1 215 20 22 ILE N N 117.751 0.036 1 216 21 23 VAL H H 8.203 0.005 1 217 21 23 VAL HA H 4.586 0.006 1 218 21 23 VAL HB H 1.990 0.008 1 219 21 23 VAL HG1 H 1.028 0.004 2 220 21 23 VAL HG2 H 0.969 0.005 2 221 21 23 VAL C C 174.640 0.000 1 222 21 23 VAL CA C 59.718 0.045 1 223 21 23 VAL CB C 32.503 0.060 1 224 21 23 VAL CG1 C 20.942 0.003 2 225 21 23 VAL CG2 C 20.969 0.028 2 226 21 23 VAL N N 124.220 0.048 1 227 22 24 PRO HA H 4.059 0.006 1 228 22 24 PRO HB2 H 1.299 0.020 2 229 22 24 PRO HB3 H 1.161 0.013 2 230 22 24 PRO HG2 H 0.816 0.009 2 231 22 24 PRO HG3 H 1.116 0.007 2 232 22 24 PRO HD2 H 3.542 0.004 2 233 22 24 PRO HD3 H 3.465 0.011 2 234 22 24 PRO C C 175.352 0.000 1 235 22 24 PRO CA C 62.661 0.080 1 236 22 24 PRO CB C 32.014 0.057 1 237 22 24 PRO CG C 26.619 0.008 1 238 22 24 PRO CD C 51.050 0.031 1 239 23 25 ARG H H 8.635 0.005 1 240 23 25 ARG HA H 4.255 0.005 1 241 23 25 ARG HB2 H 1.698 0.006 2 242 23 25 ARG HB3 H 1.533 0.015 2 243 23 25 ARG HG2 H 1.610 0.008 2 244 23 25 ARG HD2 H 3.136 0.002 2 245 23 25 ARG HD3 H 3.086 0.007 2 246 23 25 ARG HE H 7.309 0.002 1 247 23 25 ARG C C 175.759 0.035 1 248 23 25 ARG CA C 56.052 0.080 1 249 23 25 ARG CB C 30.886 0.023 1 250 23 25 ARG CG C 27.070 0.000 1 251 23 25 ARG CD C 43.954 0.023 1 252 23 25 ARG N N 121.370 0.080 1 253 23 25 ARG NE N 84.203 0.129 1 254 24 26 LEU H H 8.521 0.005 1 255 24 26 LEU HA H 4.173 0.008 1 256 24 26 LEU HB2 H 1.538 0.003 2 257 24 26 LEU HB3 H 1.366 0.005 2 258 24 26 LEU HG H 1.406 0.009 1 259 24 26 LEU HD1 H 0.730 0.047 2 260 24 26 LEU HD2 H 0.397 0.010 2 261 24 26 LEU C C 175.774 0.000 1 262 24 26 LEU CA C 52.938 0.055 1 263 24 26 LEU CB C 41.420 0.037 1 264 24 26 LEU CG C 27.299 0.000 1 265 24 26 LEU CD1 C 24.750 0.004 2 266 24 26 LEU CD2 C 22.518 0.014 2 267 24 26 LEU N N 127.914 0.024 1 268 25 27 PRO HA H 4.340 0.002 1 269 25 27 PRO HB2 H 2.280 0.004 2 270 25 27 PRO HG2 H 1.950 0.004 2 271 25 27 PRO HG3 H 1.714 0.006 2 272 25 27 PRO HD2 H 3.569 0.014 2 273 25 27 PRO HD3 H 3.445 0.018 2 274 25 27 PRO C C 176.386 0.011 1 275 25 27 PRO CA C 63.667 0.084 1 276 25 27 PRO CB C 34.676 0.042 1 277 25 27 PRO CG C 24.257 0.031 1 278 25 27 PRO CD C 50.292 0.028 1 279 26 28 ASP H H 8.752 0.005 1 280 26 28 ASP HA H 4.387 0.004 1 281 26 28 ASP HB2 H 2.603 0.013 2 282 26 28 ASP HB3 H 2.352 0.009 2 283 26 28 ASP C C 175.321 0.006 1 284 26 28 ASP CA C 56.355 0.022 1 285 26 28 ASP CB C 41.066 0.056 1 286 26 28 ASP N N 122.078 0.024 1 287 27 29 TYR H H 8.666 0.004 1 288 27 29 TYR HA H 3.449 0.009 1 289 27 29 TYR HB2 H 3.029 0.018 2 290 27 29 TYR HD1 H 6.772 0.009 3 291 27 29 TYR HD2 H 6.772 0.009 3 292 27 29 TYR HE1 H 6.697 0.004 3 293 27 29 TYR HE2 H 6.697 0.004 3 294 27 29 TYR C C 173.074 0.005 1 295 27 29 TYR CA C 60.437 0.054 1 296 27 29 TYR CB C 35.060 0.052 1 297 27 29 TYR CD1 C 132.752 0.104 3 298 27 29 TYR CD2 C 132.752 0.104 3 299 27 29 TYR CE1 C 118.263 0.078 3 300 27 29 TYR CE2 C 118.263 0.078 3 301 27 29 TYR N N 117.607 0.020 1 302 28 30 ILE H H 6.761 0.005 1 303 28 30 ILE HA H 4.775 0.011 1 304 28 30 ILE HB H 1.412 0.020 1 305 28 30 ILE HG12 H 1.039 0.019 2 306 28 30 ILE HG13 H 0.805 0.007 2 307 28 30 ILE HG2 H 0.625 0.003 1 308 28 30 ILE HD1 H 0.697 0.009 1 309 28 30 ILE C C 175.083 0.027 1 310 28 30 ILE CA C 57.569 0.012 1 311 28 30 ILE CB C 42.107 0.052 1 312 28 30 ILE CG1 C 25.600 0.062 1 313 28 30 ILE CG2 C 17.264 0.016 1 314 28 30 ILE CD1 C 12.595 0.014 1 315 28 30 ILE N N 111.804 0.087 1 316 29 31 CYS H H 8.783 0.006 1 317 29 31 CYS HA H 4.408 0.016 1 318 29 31 CYS HB2 H 3.241 0.003 2 319 29 31 CYS HB3 H 2.813 0.011 2 320 29 31 CYS C C 175.932 0.000 1 321 29 31 CYS CA C 56.402 0.014 1 322 29 31 CYS CB C 32.214 0.052 1 323 29 31 CYS N N 126.875 0.101 1 324 30 32 PRO HA H 4.382 0.009 1 325 30 32 PRO HB3 H 2.124 0.011 2 326 30 32 PRO HG2 H 2.379 0.005 2 327 30 32 PRO HG3 H 1.978 0.010 2 328 30 32 PRO HD2 H 4.174 0.006 2 329 30 32 PRO HD3 H 3.873 0.012 2 330 30 32 PRO C C 176.824 0.003 1 331 30 32 PRO CA C 64.040 0.032 1 332 30 32 PRO CB C 32.344 0.021 1 333 30 32 PRO CG C 26.814 0.038 1 334 30 32 PRO CD C 51.411 0.041 1 335 31 33 ARG H H 9.604 0.005 1 336 31 33 ARG HA H 4.301 0.012 1 337 31 33 ARG HB2 H 2.124 0.014 2 338 31 33 ARG HB3 H 1.895 0.009 2 339 31 33 ARG HG2 H 1.564 0.009 2 340 31 33 ARG HD2 H 3.235 0.003 2 341 31 33 ARG HD3 H 3.067 0.005 2 342 31 33 ARG HE H 7.314 0.002 1 343 31 33 ARG C C 177.721 0.018 1 344 31 33 ARG CA C 58.190 0.018 1 345 31 33 ARG CB C 31.682 0.091 1 346 31 33 ARG CG C 27.540 0.035 1 347 31 33 ARG CD C 43.717 0.000 1 348 31 33 ARG N N 124.131 0.048 1 349 31 33 ARG NE N 85.495 0.000 1 350 32 34 CYS H H 8.549 0.005 1 351 32 34 CYS HA H 4.839 0.008 1 352 32 34 CYS HB2 H 3.223 0.012 2 353 32 34 CYS HB3 H 2.450 0.012 2 354 32 34 CYS C C 176.450 0.008 1 355 32 34 CYS CA C 58.710 0.107 1 356 32 34 CYS CB C 33.230 0.047 1 357 32 34 CYS N N 119.758 0.066 1 358 33 35 GLU H H 7.868 0.006 1 359 33 35 GLU HA H 4.078 0.007 1 360 33 35 GLU HB2 H 2.297 0.009 2 361 33 35 GLU HB3 H 2.231 0.005 2 362 33 35 GLU HG2 H 2.088 0.006 2 363 33 35 GLU HG3 H 1.989 0.008 2 364 33 35 GLU C C 174.739 0.034 1 365 33 35 GLU CA C 58.518 0.145 1 366 33 35 GLU CB C 26.692 0.061 1 367 33 35 GLU CG C 36.852 0.013 1 368 33 35 GLU N N 118.109 0.046 1 369 34 36 SER H H 8.786 0.007 1 370 34 36 SER HA H 4.437 0.006 1 371 34 36 SER HB2 H 4.308 0.007 2 372 34 36 SER HB3 H 3.865 0.006 2 373 34 36 SER C C 175.392 0.008 1 374 34 36 SER CA C 59.277 0.027 1 375 34 36 SER CB C 65.429 0.138 1 376 34 36 SER N N 117.224 0.015 1 377 35 37 GLY H H 8.511 0.005 1 378 35 37 GLY HA2 H 4.740 0.007 2 379 35 37 GLY HA3 H 3.787 0.010 2 380 35 37 GLY C C 175.730 0.008 1 381 35 37 GLY CA C 45.241 0.038 1 382 35 37 GLY N N 111.095 0.088 1 383 36 38 PHE H H 8.850 0.007 1 384 36 38 PHE HA H 5.151 0.003 1 385 36 38 PHE HB2 H 3.460 0.007 2 386 36 38 PHE HB3 H 3.085 0.010 2 387 36 38 PHE HD1 H 7.282 0.009 3 388 36 38 PHE HD2 H 7.282 0.009 3 389 36 38 PHE HE1 H 7.314 0.009 3 390 36 38 PHE HE2 H 7.314 0.009 3 391 36 38 PHE HZ H 7.228 0.048 1 392 36 38 PHE C C 174.098 0.002 1 393 36 38 PHE CA C 55.269 0.094 1 394 36 38 PHE CB C 36.027 0.045 1 395 36 38 PHE CD1 C 131.299 0.000 3 396 36 38 PHE CD2 C 131.299 0.000 3 397 36 38 PHE CE1 C 131.880 0.000 3 398 36 38 PHE CE2 C 131.880 0.000 3 399 36 38 PHE CZ C 129.498 0.000 1 400 36 38 PHE N N 126.409 0.064 1 401 37 39 ILE H H 7.972 0.004 1 402 37 39 ILE HA H 5.356 0.017 1 403 37 39 ILE HB H 1.675 0.017 1 404 37 39 ILE HG12 H 1.365 0.019 2 405 37 39 ILE HG13 H 0.993 0.014 2 406 37 39 ILE HG2 H 0.825 0.004 1 407 37 39 ILE HD1 H 0.325 0.010 1 408 37 39 ILE C C 175.508 0.004 1 409 37 39 ILE CA C 58.687 0.049 1 410 37 39 ILE CB C 41.148 0.023 1 411 37 39 ILE CG1 C 26.074 0.017 1 412 37 39 ILE CG2 C 18.078 0.043 1 413 37 39 ILE CD1 C 14.266 0.023 1 414 37 39 ILE N N 117.377 0.047 1 415 38 40 GLU H H 9.131 0.010 1 416 38 40 GLU HA H 4.885 0.011 1 417 38 40 GLU HB2 H 2.140 0.012 2 418 38 40 GLU HG2 H 2.362 0.006 2 419 38 40 GLU HG3 H 2.305 0.006 2 420 38 40 GLU C C 174.300 0.006 1 421 38 40 GLU CA C 54.656 0.050 1 422 38 40 GLU CB C 34.589 0.056 1 423 38 40 GLU CG C 35.926 0.004 1 424 38 40 GLU N N 124.869 0.047 1 425 39 41 GLU H H 8.844 0.004 1 426 39 41 GLU HA H 3.848 0.028 1 427 39 41 GLU HB2 H 1.908 0.005 2 428 39 41 GLU HB3 H 1.701 0.009 2 429 39 41 GLU HG2 H 2.188 0.008 2 430 39 41 GLU HG3 H 1.912 0.006 2 431 39 41 GLU C C 175.507 0.003 1 432 39 41 GLU CA C 56.505 0.076 1 433 39 41 GLU CB C 30.249 0.109 1 434 39 41 GLU CG C 36.222 0.009 1 435 39 41 GLU N N 127.840 0.040 1 436 40 42 LEU H H 8.188 0.006 1 437 40 42 LEU HA H 4.147 0.018 1 438 40 42 LEU HB2 H 1.416 0.005 2 439 40 42 LEU HG H 1.408 0.014 1 440 40 42 LEU HD1 H 0.714 0.013 2 441 40 42 LEU HD2 H 0.663 0.005 2 442 40 42 LEU C C 182.199 0.000 1 443 40 42 LEU CA C 56.363 0.088 1 444 40 42 LEU CB C 43.383 0.073 1 445 40 42 LEU CG C 27.318 0.040 1 446 40 42 LEU CD1 C 25.732 0.062 2 447 40 42 LEU CD2 C 23.041 0.021 2 448 40 42 LEU N N 133.545 0.050 1 stop_ save_