data_7124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of MID1 B-box2 domain: A defining domain in TRIM/RBCC proteins reveals possible versatility in zinc-coordination ; _BMRB_accession_number 7124 _BMRB_flat_file_name bmr7124.str _Entry_type original _Submission_date 2006-05-19 _Accession_date 2006-05-19 _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 Matts Jessica A.B. . 2 Short Kieran M. . 3 Simmons Brandi N. . 4 Singireddy Suryaparkash . . 5 Zou Julie . . 6 Cox Timothy C. . 7 Massiah Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 124 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-13 original author . stop_ _Original_release_date 2006-11-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the RBCC/TRIM B-box1 domain of human MID1: B-box with a RING.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16529770 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Massiah Michael A. . 2 Simmons Brandi N. . 3 Short Kieran M. . 4 Cox Timothy C. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 358 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 532 _Page_last 545 _Year 2006 _Details . loop_ _Keyword B-box2 Midline-1 structure TRIM stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'B-box2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'B-box2 monomer' $MID1_B-box2_domain 'ZINC (II) ION, 1' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'free and other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'ZINC (II) ION, 1' stop_ loop_ _Biological_function 'E3 ligase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MID1_B-box2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common B-box2 _Molecular_mass . _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'E3 ligase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; SHIRGLMCLEHEDEKVNMYC VTDDQLICALCKLVGRHRDH QVAALSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 168 SER 2 169 HIS 3 170 ILE 4 171 ARG 5 172 GLY 6 173 LEU 7 174 MET 8 175 CYS 9 176 LEU 10 177 GLU 11 178 HIS 12 179 GLU 13 180 ASP 14 181 GLU 15 182 LYS 16 183 VAL 17 184 ASN 18 185 MET 19 186 TYR 20 187 CYS 21 188 VAL 22 189 THR 23 190 ASP 24 191 ASP 25 192 GLN 26 193 LEU 27 194 ILE 28 195 CYS 29 196 ALA 30 197 LEU 31 198 CYS 32 199 LYS 33 200 LEU 34 201 VAL 35 202 GLY 36 203 ARG 37 204 HIS 38 205 ARG 39 206 ASP 40 207 HIS 41 208 GLN 42 209 VAL 43 210 ALA 44 211 ALA 45 212 LEU 46 213 SER 47 214 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2DQ5 "Solution Structure Of The Mid1 B Box2 Chc(DC)C2H2 ZINC- Binding Domain: Insights Into An Evolutionary Conserved Ring Fold" 100.00 47 100.00 100.00 9.89e-25 PDB 2JUN "Structure Of The Mid1 Tandem B-Boxes Reveals An Interaction Reminiscent Of Intermolecular Ring Heterodimers" 100.00 101 100.00 100.00 1.35e-24 DBJ BAE22636 "unnamed protein product [Mus musculus]" 100.00 260 100.00 100.00 6.08e-24 DBJ BAF83904 "unnamed protein product [Homo sapiens]" 100.00 667 100.00 100.00 9.74e-23 DBJ BAG37559 "unnamed protein product [Homo sapiens]" 100.00 552 100.00 100.00 1.74e-23 EMBL CAA74018 "putative transcription factor XPRF [Homo sapiens]" 100.00 667 100.00 100.00 1.02e-22 EMBL CAA75113 "midline 1 protein [Mus musculus]" 100.00 680 100.00 100.00 4.82e-23 GB AAB83986 "ring finger protein [Mus musculus]" 100.00 667 97.87 97.87 1.18e-21 GB AAB99951 "ring finger protein [Homo sapiens]" 100.00 667 100.00 100.00 1.02e-22 GB AAC32998 "midline 1 cerebellar isoform 1 [Homo sapiens]" 100.00 484 100.00 100.00 1.16e-23 GB AAC32999 "midline 1 cerebellar isoform 2 [Homo sapiens]" 100.00 228 100.00 100.00 5.70e-24 GB AAC33000 "midline 1 fetal kidney isoform 1 [Homo sapiens]" 100.00 667 100.00 100.00 1.02e-22 REF NP_000372 "E3 ubiquitin-protein ligase Midline-1 isoform 1 [Homo sapiens]" 100.00 667 100.00 100.00 1.02e-22 REF NP_001092094 "E3 ubiquitin-protein ligase Midline-1 isoform 1 [Homo sapiens]" 100.00 667 100.00 100.00 1.02e-22 REF NP_001179751 "E3 ubiquitin-protein ligase Midline-1 [Bos taurus]" 100.00 667 100.00 100.00 1.19e-22 REF NP_001180206 "E3 ubiquitin-protein ligase Midline-1 isoform 1 [Homo sapiens]" 100.00 667 100.00 100.00 1.02e-22 REF NP_001180207 "E3 ubiquitin-protein ligase Midline-1 isoform 3 [Homo sapiens]" 100.00 540 100.00 100.00 1.67e-23 SP O15344 "RecName: Full=E3 ubiquitin-protein ligase Midline-1; AltName: Full=Midin; AltName: Full=Putative transcription factor XPRF; Alt" 100.00 667 100.00 100.00 1.02e-22 SP O70583 "RecName: Full=E3 ubiquitin-protein ligase Midline-1; AltName: Full=Midin; AltName: Full=RING finger protein Midline-1; AltName:" 100.00 680 100.00 100.00 4.63e-23 SP P82457 "RecName: Full=E3 ubiquitin-protein ligase Midline-1; AltName: Full=RING finger protein Midline-1; AltName: Full=Tripartite moti" 100.00 667 100.00 100.00 1.08e-22 SP P82458 "RecName: Full=E3 ubiquitin-protein ligase Midline-1; AltName: Full=RING finger protein Midline-1; AltName: Full=Tripartite moti" 100.00 667 100.00 100.00 9.74e-23 TPG DAA12559 "TPA: midline 1 (Opitz/BBB syndrome) isoform 1 [Bos taurus]" 100.00 667 100.00 100.00 1.19e-22 TPG DAA12560 "TPA: midline 1 (Opitz/BBB syndrome) isoform 2 [Bos taurus]" 100.00 667 100.00 100.00 1.19e-22 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 17:11:16 2012 ; 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 $MID1_B-box2_domain 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_type _Vector_name $MID1_B-box2_domain 'recombinant technology' 'E. coli' . . . plasmid pGEX-4T2 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 $MID1_B-box2_domain 0.75 mM . $ZN . mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version n/a loop_ _Vendor _Address _Electronic_address NIH . . stop_ loop_ _Task 'data processing' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address UCSF . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $Sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $Sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $Sample_1 save_ save_15N/15N_HSQC-NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N/15N_HSQC-NOESY-HSQC _Sample_label $Sample_1 save_ save_1H15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY-HSQC _Sample_label $Sample_1 save_ save_1H13C_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_NOESY-HSQC _Sample_label $Sample_1 save_ save_1H13C_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HCCH-TOCSY _Sample_label $Sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 5 mM pH 7.5 .01 pH pressure 1 0 atm temperature 294 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC HNCA HNCACB 15N/15N_HSQC-NOESY-HSQC 1H15N_NOESY-HSQC 1H13C_NOESY-HSQC 1H13C_HCCH-TOCSY stop_ loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'B-box2 monomer' _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 1 170 3 ILE H H 7.95 0.05 1 2 170 3 ILE HA H 4.12 0.05 1 3 170 3 ILE HB H 1.84 0.05 1 4 170 3 ILE HG12 H 1.59 0.05 1 5 170 3 ILE HG13 H 1.38 0.05 1 6 170 3 ILE HG2 H 1.1 0.05 1 7 170 3 ILE HD1 H 0.832 0.05 1 8 170 3 ILE CA C 61.47 0.15 1 9 170 3 ILE CB C 38.78 0.15 1 10 170 3 ILE CD1 C 12.87 0.15 1 11 170 3 ILE N N 121.5 0.15 1 12 171 4 ARG H H 8.33 0.05 1 13 171 4 ARG HA H 4.642 0.05 1 14 171 4 ARG HB2 H 3.104 0.05 1 15 171 4 ARG HB3 H 3.104 0.05 1 16 171 4 ARG CA C 56.97 0.15 1 17 171 4 ARG CB C 30.87 0.15 1 18 171 4 ARG N N 124.4 0.15 1 19 172 5 GLY H H 8.44 0.05 1 20 172 5 GLY HA2 H 3.95 0.05 1 21 172 5 GLY HA3 H 3.95 0.05 1 22 172 5 GLY CA C 45.72 0.15 1 23 172 5 GLY N N 110.1 0.15 1 24 173 6 LEU H H 7.89 0.05 1 25 173 6 LEU HA H 4.35 0.05 1 26 173 6 LEU HB2 H 1.61 0.05 1 27 173 6 LEU HB3 H 1.84 0.05 1 28 173 6 LEU HG H 0.86 0.05 1 29 173 6 LEU CA C 55.54 0.15 1 30 173 6 LEU CB C 43.76 0.15 1 31 173 6 LEU N N 121.2 0.15 1 32 174 7 MET H H 8.11 0.05 1 33 174 7 MET HA H 5.2 0.05 1 34 174 7 MET HB2 H 2.579 0.05 1 35 174 7 MET HB3 H 2.72 0.05 1 36 174 7 MET HG2 H 2.08 0.05 1 37 174 7 MET HG3 H 1.912 0.05 1 38 174 7 MET CA C 52.81 0.15 1 39 174 7 MET CB C 32.14 0.15 1 40 174 7 MET CG C 32.08 0.15 1 41 174 7 MET N N 120 0.15 1 42 175 8 CYS H H 8.86 0.05 1 43 175 8 CYS HA H 3.83 0.05 1 44 175 8 CYS HB2 H 3.7 0.05 1 45 175 8 CYS HB3 H 2.72 0.05 1 46 175 8 CYS CA C 60.31 0.15 1 47 175 8 CYS CB C 28.76 0.15 1 48 175 8 CYS N N 125.6 0.15 1 49 176 9 LEU H H 8.43 0.05 1 50 176 9 LEU HA H 4.139 0.05 1 51 176 9 LEU HB2 H 1.81 0.05 1 52 176 9 LEU HB3 H 1.6 0.05 1 53 176 9 LEU HG H 1.86 0.05 1 54 176 9 LEU HD1 H 0.779 0.05 1 55 176 9 LEU HD2 H 0.946 0.05 1 56 176 9 LEU CA C 57.48 0.15 1 57 176 9 LEU CB C 42.78 0.15 1 58 176 9 LEU CG C 27.21 0.15 1 59 176 9 LEU CD1 C 25.23 0.15 1 60 176 9 LEU CD2 C 23.67 0.15 1 61 176 9 LEU N N 127.7 0.15 1 62 177 10 GLU H H 8.97 0.05 1 63 177 10 GLU HA H 4.14 0.05 1 64 177 10 GLU HB2 H 2.09 0.05 1 65 177 10 GLU HB3 H 1.91 0.05 1 66 177 10 GLU HG2 H 2.67 0.05 1 67 177 10 GLU HG3 H 2.67 0.05 1 68 177 10 GLU CA C 57.64 0.15 1 69 177 10 GLU CB C 31.66 0.15 1 70 177 10 GLU CG C 32.62 0.15 1 71 177 10 GLU N N 120.7 0.15 1 72 178 11 HIS H H 7.866 0.05 1 73 178 11 HIS HA H 4.652 0.05 1 74 178 11 HIS HB2 H 3.681 0.05 1 75 178 11 HIS HB3 H 3.104 0.05 1 76 178 11 HIS HE1 H 8.04 0.05 1 77 178 11 HIS CA C 56.71 0.15 1 78 178 11 HIS CB C 30.59 0.15 1 79 178 11 HIS N N 123.3 0.15 1 80 179 12 GLU H H 8.236 0.05 1 81 179 12 GLU HA H 4.33 0.05 1 82 179 12 GLU HB3 H 2.01 0.05 1 83 179 12 GLU HG2 H 2.214 0.05 1 84 179 12 GLU HG3 H 2.214 0.05 1 85 179 12 GLU CA C 59.14 0.15 1 86 179 12 GLU CB C 30.22 0.15 1 87 179 12 GLU CG C 36.25 0.15 1 88 179 12 GLU N N 118.6 0.15 1 89 180 13 ASP H H 8.572 0.05 1 90 180 13 ASP HA H 4.751 0.05 1 91 180 13 ASP HB2 H 2.84 0.05 1 92 180 13 ASP HB3 H 2.65 0.05 1 93 180 13 ASP CA C 54.09 0.15 1 94 180 13 ASP CB C 41.4 0.15 1 95 180 13 ASP N N 116.6 0.15 1 96 181 14 GLU H H 8.404 0.05 1 97 181 14 GLU HA H 4.561 0.05 1 98 181 14 GLU HB2 H 2.36 0.05 1 99 181 14 GLU HB3 H 2.11 0.05 1 100 181 14 GLU HG2 H 2.66 0.05 1 101 181 14 GLU HG3 H 2.54 0.05 1 102 181 14 GLU CA C 54.62 0.15 1 103 181 14 GLU CB C 32.85 0.15 1 104 181 14 GLU CG C 32.26 0.15 1 105 181 14 GLU N N 120.7 0.15 1 106 182 15 LYS H H 8.53 0.05 1 107 182 15 LYS HA H 4.75 0.05 1 108 182 15 LYS HB2 H 2.49 0.05 1 109 182 15 LYS HB3 H 2.24 0.05 1 110 182 15 LYS HG2 H 1.506 0.05 1 111 182 15 LYS HG3 H 1.506 0.05 1 112 182 15 LYS HD2 H 1.707 0.05 1 113 182 15 LYS HD3 H 1.707 0.05 1 114 182 15 LYS CA C 55.56 0.15 1 115 182 15 LYS CB C 33.67 0.15 1 116 182 15 LYS CG C 25.47 0.15 1 117 182 15 LYS CD C 29.22 0.15 1 118 182 15 LYS N N 122.6 0.15 1 119 183 16 VAL H H 8.26 0.05 1 120 183 16 VAL HA H 3.808 0.05 1 121 183 16 VAL HB H 2.065 0.05 1 122 183 16 VAL HG1 H 0.8851 0.05 1 123 183 16 VAL HG2 H 0.787 0.05 1 124 183 16 VAL CA C 63.24 0.15 1 125 183 16 VAL CB C 32.1 0.15 1 126 183 16 VAL CG1 C 19.61 0.15 1 127 183 16 VAL CG2 C 21.95 0.15 1 128 183 16 VAL N N 117 0.15 1 129 184 17 ASN H H 8.8 0.05 1 130 184 17 ASN HA H 4.8 0.05 1 131 184 17 ASN HB2 H 3.09 0.05 1 132 184 17 ASN HB3 H 2.64 0.05 1 133 184 17 ASN CA C 53.51 0.15 1 134 184 17 ASN CB C 40.65 0.15 1 135 184 17 ASN N N 120.8 0.15 1 136 185 18 MET H H 8.43 0.05 1 137 185 18 MET HA H 4.82 0.05 1 138 185 18 MET HB2 H 1.83 0.05 1 139 185 18 MET HB3 H 1.73 0.05 1 140 185 18 MET HG2 H 2.34 0.05 1 141 185 18 MET HG3 H 2.34 0.05 1 142 185 18 MET CA C 55.41 0.15 1 143 185 18 MET CB C 38.4 0.15 1 144 185 18 MET CG C 32.32 0.15 1 145 185 18 MET N N 119.1 0.15 1 146 186 19 TYR H H 9.12 0.05 1 147 186 19 TYR HA H 4.91 0.05 1 148 186 19 TYR HB2 H 2.78 0.05 1 149 186 19 TYR HB3 H 2.78 0.05 1 150 186 19 TYR HD1 H 6.811 0.05 1 151 186 19 TYR HD2 H 6.811 0.05 1 152 186 19 TYR CA C 56.41 0.15 1 153 186 19 TYR CB C 41.58 0.15 1 154 186 19 TYR N N 121.5 0.15 1 155 187 20 CYS H H 9.22 0.05 1 156 187 20 CYS HA H 4.7 0.05 1 157 187 20 CYS HB2 H 3.09 0.05 1 158 187 20 CYS HB3 H 2.44 0.05 1 159 187 20 CYS CA C 59.16 0.15 1 160 187 20 CYS CB C 28.86 0.15 1 161 187 20 CYS N N 129.1 0.15 1 162 188 21 VAL H H 9.08 0.05 1 163 188 21 VAL HA H 3.428 0.05 1 164 188 21 VAL HB H 1.792 0.05 1 165 188 21 VAL HG1 H 1.01 0.05 1 166 188 21 VAL HG2 H 1.01 0.05 1 167 188 21 VAL CA C 64.92 0.15 1 168 188 21 VAL CB C 32.85 0.15 1 169 188 21 VAL CG1 C 22 0.15 1 170 188 21 VAL N N 131.7 0.15 1 171 189 22 THR H H 7.74 0.05 1 172 189 22 THR HA H 3.736 0.05 1 173 189 22 THR HB H 3.55 0.05 1 174 189 22 THR HG2 H 0.602 0.05 1 175 189 22 THR CA C 67.37 0.15 1 176 189 22 THR CB C 70.46 0.15 1 177 189 22 THR CG2 C 20.13 0.15 1 178 189 22 THR N N 117.5 0.15 1 179 190 23 ASP H H 8.19 0.05 1 180 190 23 ASP HA H 4.807 0.05 1 181 190 23 ASP HB2 H 2.95 0.05 1 182 190 23 ASP HB3 H 2.66 0.05 1 183 190 23 ASP CA C 55.09 0.15 1 184 190 23 ASP CB C 43.75 0.15 1 185 190 23 ASP N N 117.3 0.15 1 186 191 24 ASP H H 8.06 0.05 1 187 191 24 ASP HA H 4.178 0.05 1 188 191 24 ASP HB2 H 2.563 0.05 1 189 191 24 ASP HB3 H 3.26 0.05 1 190 191 24 ASP CA C 55.24 0.15 1 191 191 24 ASP CB C 39.48 0.15 1 192 191 24 ASP N N 121.2 0.15 1 193 192 25 GLN H H 7.365 0.05 1 194 192 25 GLN HA H 4.7 0.05 1 195 192 25 GLN HB2 H 2.349 0.05 1 196 192 25 GLN HB3 H 1.72 0.05 1 197 192 25 GLN HG2 H 2.35 0.05 1 198 192 25 GLN HG3 H 2.35 0.05 1 199 192 25 GLN HE21 H 7.23 0.05 1 200 192 25 GLN HE22 H 7.4 0.05 1 201 192 25 GLN CA C 54.5 0.15 1 202 192 25 GLN CB C 34.73 0.15 1 203 192 25 GLN CG C 33.72 0.15 1 204 192 25 GLN N N 115.9 0.15 1 205 192 25 GLN NE2 N 111.7 0.15 1 206 193 26 LEU H H 8.88 0.05 1 207 193 26 LEU HA H 4.947 0.05 1 208 193 26 LEU HB2 H 1.91 0.05 1 209 193 26 LEU HB3 H 1.39 0.05 1 210 193 26 LEU HD1 H 0.985 0.05 1 211 193 26 LEU HD2 H 0.774 0.05 1 212 193 26 LEU CA C 55.44 0.15 1 213 193 26 LEU CB C 42.16 0.15 1 214 193 26 LEU CD1 C 24.12 0.15 1 215 193 26 LEU CD2 C 21.91 0.15 1 216 193 26 LEU N N 126.1 0.15 1 217 194 27 ILE HG12 H 1.19 0.05 1 218 194 27 ILE HG13 H 0.02 0.05 1 219 194 27 ILE H H 8.78 0.05 1 220 194 27 ILE HA H 4.961 0.05 1 221 194 27 ILE HB H 1.98 0.05 1 222 194 27 ILE HD1 H 0.54 0.05 1 223 194 27 ILE CA C 60.35 0.15 1 224 194 27 ILE CB C 42.59 0.15 1 225 194 27 ILE CG1 C 25.52 0.15 1 226 194 27 ILE CG2 C 15.86 0.15 1 227 194 27 ILE CD1 C 14.51 0.15 1 228 194 27 ILE N N 115.9 0.15 1 229 195 28 CYS H H 7.86 0.05 1 230 195 28 CYS HA H 5.46 0.05 1 231 195 28 CYS HB2 H 3.61 0.05 1 232 195 28 CYS HB3 H 2.63 0.05 1 233 195 28 CYS CA C 56.82 0.15 1 234 195 28 CYS CB C 35.82 0.15 1 235 195 28 CYS N N 118.4 0.15 1 236 196 29 ALA H H 8.64 0.05 1 237 196 29 ALA HA H 4.05 0.05 1 238 196 29 ALA HB H 1.436 0.05 1 239 196 29 ALA CA C 55.62 0.15 1 240 196 29 ALA CB C 19.4 0.15 1 241 196 29 ALA N N 119.1 0.15 1 242 197 30 LEU H H 8.66 0.05 1 243 197 30 LEU HA H 3.922 0.05 1 244 197 30 LEU HB2 H 0.79 0.05 1 245 197 30 LEU HB3 H 0.571 0.05 1 246 197 30 LEU HG H 1.46 0.05 1 247 197 30 LEU HD1 H 0.79 0.05 1 248 197 30 LEU HD2 H 0.571 0.05 1 249 197 30 LEU CA C 58.44 0.15 1 250 197 30 LEU CB C 40.38 0.15 1 251 197 30 LEU CG C 27.21 0.15 1 252 197 30 LEU CD1 C 22.35 0.15 1 253 197 30 LEU CD2 C 21.95 0.15 1 254 197 30 LEU N N 120.5 0.15 1 255 198 31 CYS H H 8.29 0.05 1 256 198 31 CYS HA H 4.05 0.05 1 257 198 31 CYS HB2 H 1.9 0.05 1 258 198 31 CYS HB3 H 2.6 0.05 1 259 198 31 CYS CA C 66.6 0.15 1 260 198 31 CYS CB C 31.77 0.15 1 261 198 31 CYS N N 124.2 0.15 1 262 199 32 LYS H H 6.716 0.05 1 263 199 32 LYS HA H 3.956 0.05 1 264 199 32 LYS HB2 H 1.9 0.05 1 265 199 32 LYS HB3 H 1.56 0.05 1 266 199 32 LYS HG2 H 1.41 0.05 1 267 199 32 LYS HG3 H 1.41 0.05 1 268 199 32 LYS CA C 55.9 0.15 1 269 199 32 LYS CB C 34.32 0.15 1 270 199 32 LYS CG C 27.13 0.15 1 271 199 32 LYS N N 115.2 0.15 1 272 200 33 LEU H H 8.073 0.05 1 273 200 33 LEU HA H 4.254 0.05 1 274 200 33 LEU HB2 H 1.85 0.05 1 275 200 33 LEU HB3 H 1.64 0.05 1 276 200 33 LEU HG H 1.66 0.05 1 277 200 33 LEU HD1 H 0.852 0.05 1 278 200 33 LEU HD2 H 0.852 0.05 1 279 200 33 LEU CA C 58.18 0.15 1 280 200 33 LEU CB C 44.55 0.15 1 281 200 33 LEU CG C 27 0.15 1 282 200 33 LEU CD1 C 23.69 0.15 1 283 200 33 LEU CD2 C 23.69 0.15 1 284 200 33 LEU N N 118.6 0.15 1 285 201 34 VAL H H 8.089 0.05 1 286 201 34 VAL HA H 4.625 0.05 1 287 201 34 VAL HB H 2.355 0.05 1 288 201 34 VAL HG1 H 0.86 0.05 1 289 201 34 VAL HG2 H 0.76 0.05 1 290 201 34 VAL CA C 60.9 0.15 1 291 201 34 VAL CB C 35 0.15 1 292 201 34 VAL CG1 C 21.54 0.15 1 293 201 34 VAL CG2 C 19.14 0.15 1 294 201 34 VAL N N 107.7 0.15 1 295 202 35 GLY H H 7.5 0.05 1 296 202 35 GLY HA2 H 3.931 0.05 1 297 202 35 GLY HA3 H 3.931 0.05 1 298 202 35 GLY CA C 45.22 0.15 1 299 202 35 GLY N N 110.3 0.15 1 300 203 36 ARG H H 8.949 0.05 1 301 203 36 ARG HA H 4.25 0.05 1 302 203 36 ARG HB2 H 1.86 0.05 1 303 203 36 ARG HB3 H 1.8 0.05 1 304 203 36 ARG HG2 H 1.68 0.05 1 305 203 36 ARG HG3 H 1.63 0.05 1 306 203 36 ARG HD2 H 3.21 0.05 1 307 203 36 ARG HD3 H 3.21 0.05 1 308 203 36 ARG CA C 57.45 0.15 1 309 203 36 ARG CB C 30.18 0.15 1 310 203 36 ARG N N 118 0.15 1 311 204 37 HIS H H 7.554 0.05 1 312 204 37 HIS HA H 3.41 0.05 1 313 204 37 HIS HB2 H 3.18 0.05 1 314 204 37 HIS HB3 H 2.35 0.05 1 315 204 37 HIS HE1 H 7.2 0.05 1 316 204 37 HIS CA C 53.56 0.15 1 317 204 37 HIS CB C 30.86 0.15 1 318 204 37 HIS N N 116.1 0.15 1 319 205 38 ARG H H 7.047 0.05 1 320 205 38 ARG HA H 4.64 0.05 1 321 205 38 ARG HB2 H 1.62 0.05 1 322 205 38 ARG HB3 H 1.62 0.05 1 323 205 38 ARG HG2 H 1.69 0.05 1 324 205 38 ARG HG3 H 1.69 0.05 1 325 205 38 ARG CA C 59.27 0.15 1 326 205 38 ARG CB C 31.19 0.15 1 327 205 38 ARG CG C 25.39 0.15 1 328 205 38 ARG N N 121 0.15 1 329 206 39 ASP H H 8.655 0.05 1 330 206 39 ASP HA H 5.03 0.05 1 331 206 39 ASP HB2 H 2.87 0.05 1 332 206 39 ASP HB3 H 2.68 0.05 1 333 206 39 ASP CA C 53.4 0.15 1 334 206 39 ASP CB C 40.95 0.15 1 335 206 39 ASP N N 117.5 0.15 1 336 207 40 HIS H H 7.509 0.05 1 337 207 40 HIS HA H 4.795 0.05 1 338 207 40 HIS HB2 H 3.45 0.05 1 339 207 40 HIS HB3 H 3.31 0.05 1 340 207 40 HIS HD2 H 7.383 0.05 1 341 207 40 HIS CA C 54.14 0.15 1 342 207 40 HIS CB C 33.99 0.15 1 343 207 40 HIS N N 119.3 0.15 1 344 208 41 GLN H H 8.026 0.05 1 345 208 41 GLN HA H 4.535 0.05 1 346 208 41 GLN HB2 H 1.97 0.05 1 347 208 41 GLN HB3 H 1.97 0.05 1 348 208 41 GLN HG2 H 2.487 0.05 1 349 208 41 GLN HG3 H 2.22 0.05 1 350 208 41 GLN HE21 H 7.619 0.05 1 351 208 41 GLN HE22 H 6.949 0.05 1 352 208 41 GLN CA C 55.8 0.15 1 353 208 41 GLN CB C 29.14 0.15 1 354 208 41 GLN CG C 35.6 0.15 1 355 208 41 GLN N N 121.9 0.15 1 356 208 41 GLN NE2 N 111.9 0.15 1 357 209 42 VAL H H 8.546 0.05 1 358 209 42 VAL HA H 5.528 0.05 1 359 209 42 VAL HB H 2.015 0.05 1 360 209 42 VAL HG1 H 0.89 0.05 1 361 209 42 VAL HG2 H 0.89 0.05 1 362 209 42 VAL CA C 59.52 0.15 1 363 209 42 VAL CB C 36.26 0.15 1 364 209 42 VAL CG1 C 22.72 0.15 1 365 209 42 VAL CG2 C 19.14 0.15 1 366 209 42 VAL N N 119.1 0.15 1 367 210 43 ALA H H 9.498 0.05 1 368 210 43 ALA HA H 4.776 0.05 1 369 210 43 ALA HB H 1.52 0.05 1 370 210 43 ALA CA C 50.93 0.15 1 371 210 43 ALA CB C 23.13 0.15 1 372 210 43 ALA N N 125.8 0.15 1 373 211 44 ALA H H 8.616 0.05 1 374 211 44 ALA HA H 4.494 0.05 1 375 211 44 ALA HB H 1.47 0.05 1 376 211 44 ALA CA C 52.1 0.15 1 377 211 44 ALA CB C 19.77 0.15 1 378 211 44 ALA N N 123.5 0.15 1 379 212 45 LEU H H 8.16 0.05 1 380 212 45 LEU HA H 4.949 0.05 1 381 212 45 LEU HB2 H 1.91 0.05 1 382 212 45 LEU HB3 H 1.4 0.05 1 383 212 45 LEU HD1 H 1.04 0.05 1 384 212 45 LEU HD2 H 0.724 0.05 1 385 212 45 LEU CA C 55.13 0.15 1 386 212 45 LEU CB C 42.42 0.15 1 387 212 45 LEU CD1 C 26.17 0.15 1 388 212 45 LEU CD2 C 22.19 0.15 1 389 212 45 LEU N N 120.5 0.15 1 390 213 46 SER H H 8.349 0.05 1 391 213 46 SER HA H 4.4 0.05 1 392 213 46 SER HB2 H 3.86 0.05 1 393 213 46 SER HB3 H 3.86 0.05 1 394 213 46 SER CA C 58.26 0.15 1 395 213 46 SER CB C 64.38 0.15 1 396 213 46 SER N N 116.8 0.15 1 397 214 47 GLU H H 8.069 0.05 1 398 214 47 GLU HA H 4.148 0.05 1 399 214 47 GLU HB2 H 1.895 0.05 1 400 214 47 GLU HB3 H 1.895 0.05 1 401 214 47 GLU CA C 58.64 0.15 1 402 214 47 GLU CB C 31.65 0.15 1 403 214 47 GLU N N 127.7 0.15 1 stop_ save_