data_19488 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of WW domain with polyproline stretch (PP2WW) of HYPB ; _BMRB_accession_number 19488 _BMRB_flat_file_name bmr19488.str _Entry_type original _Submission_date 2013-09-11 _Accession_date 2013-09-11 _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 Gao Yong-Guang . . 2 Hu Hong-Yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 208 "13C chemical shifts" 150 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-21 original author . stop_ _Original_release_date 2014-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Autoinhibitory Structure of the WW Domain of HYPB/SETD2 Regulates Its Interaction with the Proline-Rich Region of Huntingtin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24412394 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gao Yong-Guang . . 2 Yang Hui . . 3 Zhao Jian . . 4 Jiang Ya-Jun . . 5 Hu Hong-Yu . . stop_ _Journal_abbreviation Structure _Journal_volume 22 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 378 _Page_last 386 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WW domain with polyproline stretch (PP2WW) of HYPB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PP2WW of HYPB' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6336.088 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSDLPPPSPPKPKTIVLPPN WKTARDPEGKIYYYHVITRQ TQWDPPTWESPGDDAS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASP 4 LEU 5 PRO 6 PRO 7 PRO 8 SER 9 PRO 10 PRO 11 LYS 12 PRO 13 LYS 14 THR 15 ILE 16 VAL 17 LEU 18 PRO 19 PRO 20 ASN 21 TRP 22 LYS 23 THR 24 ALA 25 ARG 26 ASP 27 PRO 28 GLU 29 GLY 30 LYS 31 ILE 32 TYR 33 TYR 34 TYR 35 HIS 36 VAL 37 ILE 38 THR 39 ARG 40 GLN 41 THR 42 GLN 43 TRP 44 ASP 45 PRO 46 PRO 47 THR 48 TRP 49 GLU 50 SER 51 PRO 52 GLY 53 ASP 54 ASP 55 ALA 56 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 19483 WW_HYPB 82.14 48 100.00 100.00 5.15e-24 PDB 2MDC "Solution Structure Of The Ww Domain Of Hypb" 82.14 48 100.00 100.00 5.15e-24 PDB 2MDJ "Solution Structure Of Ww Domain With Polyproline Stretch (pp2ww) Of Hypb" 100.00 56 100.00 100.00 1.57e-30 DBJ BAB21823 "KIAA1732 protein [Homo sapiens]" 96.43 1915 100.00 100.00 1.75e-28 DBJ BAD32524 "mKIAA1732 protein [Mus musculus]" 96.43 704 100.00 100.00 1.17e-28 DBJ BAG10485 "SET domain-containing protein 2 [synthetic construct]" 96.43 2642 100.00 100.00 2.05e-28 EMBL CAC28349 "huntingtin interacting protein 1 [Homo sapiens]" 96.43 2061 100.00 100.00 1.61e-28 EMBL CAD28492 "hypothetical protein [Homo sapiens]" 96.43 337 100.00 100.00 2.96e-29 GB AAC26194 "Huntingtin interacting protein [Homo sapiens]" 78.57 178 100.00 100.00 1.94e-23 GB AAC26846 "huntingtin interacting protein HYPB [Homo sapiens]" 94.64 127 100.00 100.00 2.94e-29 GB AAH31601 "Setd2 protein, partial [Mus musculus]" 96.43 417 100.00 100.00 7.81e-29 GB AAH59049 "Setd2 protein, partial [Mus musculus]" 96.43 737 100.00 100.00 1.41e-28 GB AAH90954 "SETD2 protein, partial [Homo sapiens]" 96.43 1845 100.00 100.00 1.86e-28 REF NP_001074809 "histone-lysine N-methyltransferase SETD2 [Mus musculus]" 96.43 2537 100.00 100.00 1.39e-28 REF NP_001101659 "histone-lysine N-methyltransferase SETD2 [Rattus norvegicus]" 96.43 2294 100.00 100.00 8.68e-29 REF NP_054878 "histone-lysine N-methyltransferase SETD2 [Homo sapiens]" 96.43 2564 100.00 100.00 1.60e-28 REF XP_001113652 "PREDICTED: histone-lysine N-methyltransferase SETD2-like isoform 2 [Macaca mulatta]" 96.43 2550 100.00 100.00 1.45e-28 REF XP_001495700 "PREDICTED: histone-lysine N-methyltransferase SETD2 [Equus caballus]" 96.43 2548 100.00 100.00 1.14e-28 SP E9Q5F9 "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=Lysine N-methyltransferase 3A; AltName: Full=SET domain-c" 96.43 2537 100.00 100.00 1.39e-28 SP Q9BYW2 "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=HIF-1; AltName: Full=Huntingtin yeast partner B; AltName:" 96.43 2564 100.00 100.00 1.60e-28 TPG DAA16805 "TPA: Wolf-Hirschhorn syndrome candidate 1 protein-like [Bos taurus]" 96.43 2547 98.15 100.00 2.28e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 'recombinant technology' . Escherichia coli . pET-32M 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 500 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 'w/v %' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_600-MHz_AVANCE_III_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 0.08 . M pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 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' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNHA' '3D C(CO)NH' '3D HCCH-COSY' 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 'PP2WW of HYPB' _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 SER H H 8.036 0.030 1 2 2 2 SER HA H 4.412 0.006 1 3 2 2 SER HB2 H 3.734 0.020 1 4 2 2 SER HB3 H 3.734 0.020 1 5 2 2 SER C C 173.921 0.300 1 6 2 2 SER CA C 58.253 0.050 1 7 2 2 SER CB C 63.958 0.068 1 8 2 2 SER N N 117.587 0.300 1 9 3 3 ASP H H 8.453 0.017 1 10 3 3 ASP HA H 4.531 0.049 1 11 3 3 ASP HB2 H 2.571 0.017 2 12 3 3 ASP HB3 H 2.510 0.041 2 13 3 3 ASP C C 175.710 0.300 1 14 3 3 ASP CA C 54.099 0.025 1 15 3 3 ASP CB C 41.079 0.043 1 16 3 3 ASP N N 122.646 0.300 1 17 4 4 LEU H H 8.178 0.019 1 18 4 4 LEU HA H 4.473 0.005 1 19 4 4 LEU HB2 H 1.452 0.008 2 20 4 4 LEU HB3 H 1.415 0.011 2 21 4 4 LEU HD1 H 0.802 0.030 1 22 4 4 LEU HD2 H 0.802 0.030 1 23 4 4 LEU CA C 52.953 0.048 1 24 4 4 LEU CB C 41.653 0.049 1 25 4 4 LEU N N 123.784 0.014 1 26 7 7 PRO HA H 4.448 0.007 1 27 7 7 PRO HB2 H 2.089 0.016 2 28 7 7 PRO HB3 H 1.850 0.030 2 29 7 7 PRO HG2 H 1.655 0.004 1 30 7 7 PRO HG3 H 1.655 0.004 1 31 7 7 PRO C C 174.930 0.300 1 32 7 7 PRO CA C 61.363 0.220 1 33 7 7 PRO CB C 32.014 0.300 1 34 8 8 SER H H 8.281 0.021 1 35 8 8 SER HA H 3.980 0.010 1 36 8 8 SER HB2 H 3.530 0.010 2 37 8 8 SER HB3 H 3.657 0.010 2 38 8 8 SER CA C 57.703 0.218 1 39 8 8 SER CB C 62.241 0.016 1 40 8 8 SER N N 116.891 0.015 1 41 14 14 THR C C 175.383 0.300 1 42 15 15 ILE H H 8.344 0.014 1 43 15 15 ILE HA H 4.075 0.015 1 44 15 15 ILE HB H 1.709 0.011 1 45 15 15 ILE HG12 H 1.356 0.026 1 46 15 15 ILE HG13 H 1.356 0.026 1 47 15 15 ILE HG2 H 1.050 0.030 1 48 15 15 ILE HD1 H 0.712 0.030 1 49 15 15 ILE C C 175.223 0.300 1 50 15 15 ILE CA C 60.716 0.070 1 51 15 15 ILE CB C 38.878 0.057 1 52 15 15 ILE CG1 C 27.269 0.023 1 53 15 15 ILE CG2 C 17.276 0.300 1 54 15 15 ILE CD1 C 13.276 0.300 1 55 15 15 ILE N N 126.726 0.009 1 56 16 16 VAL H H 8.374 0.006 1 57 16 16 VAL HA H 4.041 0.013 1 58 16 16 VAL HB H 1.932 0.006 1 59 16 16 VAL HG1 H 0.853 0.030 1 60 16 16 VAL HG2 H 0.853 0.030 1 61 16 16 VAL C C 175.413 0.300 1 62 16 16 VAL CA C 61.884 0.054 1 63 16 16 VAL CB C 32.472 0.020 1 64 16 16 VAL CG1 C 21.103 0.300 1 65 16 16 VAL CG2 C 21.103 0.300 1 66 16 16 VAL N N 128.233 0.016 1 67 17 17 LEU H H 8.488 0.019 1 68 17 17 LEU HA H 4.482 0.007 1 69 17 17 LEU HB2 H 1.222 0.010 2 70 17 17 LEU HB3 H 1.596 0.013 2 71 17 17 LEU HD1 H 0.656 0.030 2 72 17 17 LEU HD2 H 0.854 0.030 2 73 17 17 LEU CA C 52.176 0.047 1 74 17 17 LEU CB C 42.034 0.047 1 75 17 17 LEU N N 128.084 0.017 1 76 19 19 PRO HA H 4.110 0.004 1 77 19 19 PRO HB2 H 1.625 0.013 2 78 19 19 PRO HB3 H 2.175 0.010 2 79 19 19 PRO HG2 H 1.912 0.014 1 80 19 19 PRO HG3 H 1.912 0.014 1 81 19 19 PRO HD2 H 3.314 0.031 2 82 19 19 PRO HD3 H 3.192 0.023 2 83 19 19 PRO C C 176.801 0.300 1 84 19 19 PRO CA C 63.788 0.039 1 85 19 19 PRO CB C 31.976 0.045 1 86 20 20 ASN H H 8.516 0.017 1 87 20 20 ASN HB3 H 2.706 0.023 2 88 20 20 ASN HD21 H 7.423 0.030 2 89 20 20 ASN HD22 H 6.838 0.030 2 90 20 20 ASN C C 172.167 0.300 1 91 20 20 ASN CA C 55.054 0.044 1 92 20 20 ASN CB C 36.712 0.037 1 93 20 20 ASN N N 111.397 0.013 1 94 20 20 ASN ND2 N 114.309 0.300 1 95 21 21 TRP H H 7.317 0.020 1 96 21 21 TRP HA H 5.006 0.023 1 97 21 21 TRP HB2 H 2.846 0.022 2 98 21 21 TRP HB3 H 2.760 0.026 2 99 21 21 TRP HE1 H 10.424 0.003 1 100 21 21 TRP C C 175.534 0.300 1 101 21 21 TRP CA C 57.056 0.039 1 102 21 21 TRP CB C 31.558 0.033 1 103 21 21 TRP N N 117.522 0.020 1 104 21 21 TRP NE1 N 129.418 0.014 1 105 22 22 LYS H H 8.947 0.009 1 106 22 22 LYS HA H 4.457 0.012 1 107 22 22 LYS HB3 H 1.472 0.005 1 108 22 22 LYS HB2 H 1.472 0.005 1 109 22 22 LYS HG2 H 0.964 0.023 2 110 22 22 LYS HG3 H 1.047 0.012 2 111 22 22 LYS HD2 H 1.479 0.007 2 112 22 22 LYS HD3 H 1.493 0.030 2 113 22 22 LYS C C 174.479 0.300 1 114 22 22 LYS CA C 54.265 0.038 1 115 22 22 LYS CG C 25.575 0.040 1 116 22 22 LYS CD C 28.857 0.300 1 117 22 22 LYS CE C 42.200 0.300 1 118 22 22 LYS N N 121.530 0.023 1 119 23 23 THR H H 7.700 0.011 1 120 23 23 THR HA H 4.961 0.027 1 121 23 23 THR HB H 3.821 0.005 1 122 23 23 THR HG2 H 0.942 0.030 1 123 23 23 THR C C 175.581 0.300 1 124 23 23 THR CA C 59.375 0.114 1 125 23 23 THR CB C 71.708 0.035 1 126 23 23 THR N N 108.162 0.066 1 127 24 24 ALA H H 8.265 0.016 1 128 24 24 ALA HA H 4.243 0.011 1 129 24 24 ALA C C 173.562 0.300 1 130 24 24 ALA CA C 50.533 0.036 1 131 24 24 ALA CB C 21.856 0.025 1 132 24 24 ALA N N 124.178 0.300 1 133 25 25 ARG H H 7.866 0.015 1 134 25 25 ARG HB2 H 1.468 0.012 2 135 25 25 ARG HB3 H 1.533 0.025 2 136 25 25 ARG HG2 H 1.415 0.013 2 137 25 25 ARG HG3 H 1.354 0.030 2 138 25 25 ARG HD2 H 2.952 0.003 1 139 25 25 ARG HD3 H 2.952 0.003 1 140 25 25 ARG C C 176.749 0.300 1 141 25 25 ARG CA C 53.777 0.049 1 142 25 25 ARG CB C 33.601 0.070 1 143 25 25 ARG CG C 27.505 0.300 1 144 25 25 ARG CD C 43.364 0.034 1 145 25 25 ARG N N 115.093 0.005 1 146 26 26 ASP H H 9.377 0.012 1 147 26 26 ASP HA H 4.849 0.018 1 148 26 26 ASP HB2 H 3.415 0.013 2 149 26 26 ASP HB3 H 2.816 0.020 2 150 26 26 ASP CA C 52.625 0.300 1 151 26 26 ASP CB C 40.594 0.052 1 152 26 26 ASP N N 126.621 0.299 1 153 27 27 PRO HA H 4.305 0.010 1 154 27 27 PRO HB2 H 1.844 0.030 2 155 27 27 PRO HB3 H 2.413 0.026 2 156 27 27 PRO HD2 H 3.629 0.012 2 157 27 27 PRO HD3 H 3.873 0.014 2 158 27 27 PRO C C 176.323 0.300 1 159 27 27 PRO CA C 65.656 0.041 1 160 27 27 PRO CB C 31.959 0.047 1 161 27 27 PRO CG C 27.104 0.300 1 162 27 27 PRO CD C 50.634 0.300 1 163 28 28 GLU H H 7.933 0.011 1 164 28 28 GLU HA H 4.344 0.007 1 165 28 28 GLU HB2 H 2.199 0.007 2 166 28 28 GLU HB3 H 2.056 0.013 2 167 28 28 GLU CA C 55.671 0.053 1 168 28 28 GLU CB C 30.313 0.100 1 169 28 28 GLU N N 115.086 0.025 1 170 29 29 GLY H H 8.429 0.015 1 171 29 29 GLY HA2 H 4.246 0.005 2 172 29 29 GLY HA3 H 3.523 0.016 2 173 29 29 GLY C C 174.929 0.300 1 174 29 29 GLY CA C 45.348 0.041 1 175 29 29 GLY N N 108.180 0.016 1 176 30 30 LYS H H 8.895 0.009 1 177 30 30 LYS C C 176.537 0.300 1 178 30 30 LYS CA C 57.723 0.300 1 179 30 30 LYS CB C 32.465 0.300 1 180 30 30 LYS N N 124.331 0.011 1 181 31 31 ILE H H 8.398 0.013 1 182 31 31 ILE HA H 4.201 0.134 1 183 31 31 ILE HB H 1.675 0.026 1 184 31 31 ILE HG12 H 1.378 0.030 1 185 31 31 ILE HG13 H 1.378 0.030 1 186 31 31 ILE HG2 H 0.977 0.030 1 187 31 31 ILE HD1 H 0.724 0.030 1 188 31 31 ILE C C 174.866 0.300 1 189 31 31 ILE CA C 61.221 0.030 1 190 31 31 ILE CB C 39.168 0.095 1 191 31 31 ILE CG2 C 19.216 0.300 1 192 31 31 ILE CD1 C 17.092 0.300 1 193 31 31 ILE N N 125.574 0.081 1 194 32 32 TYR H H 8.613 0.019 1 195 32 32 TYR HA H 4.944 0.008 1 196 32 32 TYR HB2 H 2.884 0.018 2 197 32 32 TYR HB3 H 2.356 0.036 2 198 32 32 TYR HE1 H 6.355 0.030 3 199 32 32 TYR HE2 H 6.341 0.030 3 200 32 32 TYR C C 171.083 0.300 1 201 32 32 TYR CA C 55.654 0.300 1 202 32 32 TYR CB C 39.566 0.300 1 203 32 32 TYR N N 120.913 0.023 1 204 33 33 TYR H H 8.644 0.016 1 205 33 33 TYR HA H 5.290 0.020 1 206 33 33 TYR HB2 H 2.929 0.012 2 207 33 33 TYR HB3 H 2.651 0.013 2 208 33 33 TYR C C 175.406 0.300 1 209 33 33 TYR CA C 56.476 0.070 1 210 33 33 TYR CB C 41.891 0.300 1 211 33 33 TYR N N 116.422 0.038 1 212 34 34 TYR H H 9.266 0.017 1 213 34 34 TYR HB2 H 2.560 0.014 2 214 34 34 TYR HB3 H 2.609 0.011 2 215 34 34 TYR C C 170.962 0.300 1 216 34 34 TYR CA C 55.440 0.043 1 217 34 34 TYR CB C 43.569 0.030 1 218 34 34 TYR N N 117.976 0.042 1 219 35 35 HIS H H 7.644 0.035 1 220 35 35 HIS HA H 3.885 0.016 1 221 35 35 HIS HB2 H 2.658 0.042 1 222 35 35 HIS HB3 H 2.658 0.042 1 223 35 35 HIS C C 178.636 0.300 1 224 35 35 HIS CA C 54.788 0.300 1 225 35 35 HIS CB C 32.272 0.300 1 226 35 35 HIS N N 124.263 0.030 1 227 36 36 VAL H H 8.503 0.012 1 228 36 36 VAL HA H 3.669 0.015 1 229 36 36 VAL HB H 1.877 0.009 1 230 36 36 VAL HG1 H 0.672 0.030 2 231 36 36 VAL HG2 H 0.660 0.024 2 232 36 36 VAL C C 176.537 0.300 1 233 36 36 VAL CA C 64.572 0.076 1 234 36 36 VAL CB C 31.914 0.094 1 235 36 36 VAL CG1 C 21.251 0.300 2 236 36 36 VAL CG2 C 20.242 0.300 2 237 36 36 VAL N N 123.179 0.018 1 238 37 37 ILE H H 8.845 0.019 1 239 37 37 ILE HA H 4.113 0.011 1 240 37 37 ILE HB H 1.998 0.019 1 241 37 37 ILE HG12 H 1.418 0.009 2 242 37 37 ILE HG13 H 1.070 0.017 2 243 37 37 ILE HD1 H 0.750 0.030 1 244 37 37 ILE C C 178.177 0.300 1 245 37 37 ILE CA C 62.557 0.300 1 246 37 37 ILE CB C 38.116 0.017 1 247 37 37 ILE CG1 C 27.308 0.026 1 248 37 37 ILE CG2 C 17.247 0.300 1 249 37 37 ILE CD1 C 11.125 0.047 1 250 37 37 ILE N N 120.710 0.037 1 251 38 38 THR H H 8.889 0.013 1 252 38 38 THR HA H 3.939 0.012 1 253 38 38 THR HB H 4.139 0.007 1 254 38 38 THR HG2 H 0.727 0.030 1 255 38 38 THR C C 176.610 0.300 1 256 38 38 THR CA C 63.049 0.300 1 257 38 38 THR CB C 69.301 0.300 1 258 38 38 THR N N 112.090 0.013 1 259 39 39 ARG H H 8.059 0.033 1 260 39 39 ARG HA H 3.932 0.010 1 261 39 39 ARG HB2 H 1.928 0.012 2 262 39 39 ARG HB3 H 2.049 0.032 2 263 39 39 ARG HG2 H 1.519 0.030 1 264 39 39 ARG HG3 H 1.519 0.030 1 265 39 39 ARG HD2 H 3.020 0.008 1 266 39 39 ARG HD3 H 3.020 0.008 1 267 39 39 ARG C C 174.683 0.300 1 268 39 39 ARG CA C 56.784 0.023 1 269 39 39 ARG N N 113.685 0.037 1 270 40 40 GLN H H 7.689 0.011 1 271 40 40 GLN HA H 4.235 0.020 1 272 40 40 GLN HB2 H 1.956 0.014 2 273 40 40 GLN HB3 H 1.909 0.015 2 274 40 40 GLN HG2 H 2.323 0.011 2 275 40 40 GLN HG3 H 2.128 0.003 2 276 40 40 GLN HE21 H 7.853 0.004 2 277 40 40 GLN HE22 H 7.044 0.018 2 278 40 40 GLN C C 174.846 0.300 1 279 40 40 GLN CA C 56.092 0.300 1 280 40 40 GLN CB C 29.485 0.300 1 281 40 40 GLN CG C 33.582 0.300 1 282 40 40 GLN N N 118.874 0.020 1 283 40 40 GLN NE2 N 113.548 0.031 1 284 41 41 THR H H 8.149 0.009 1 285 41 41 THR HB H 3.844 0.022 1 286 41 41 THR HG2 H 1.194 0.030 1 287 41 41 THR C C 174.892 0.300 1 288 41 41 THR CA C 59.109 0.058 1 289 41 41 THR CB C 73.064 0.054 1 290 41 41 THR N N 110.442 0.334 1 291 42 42 GLN H H 9.092 0.006 1 292 42 42 GLN HA H 4.309 0.030 1 293 42 42 GLN HB2 H 2.492 0.096 2 294 42 42 GLN HB3 H 2.119 0.017 2 295 42 42 GLN HE21 H 7.464 0.030 2 296 42 42 GLN HE22 H 6.734 0.030 2 297 42 42 GLN C C 174.849 0.300 1 298 42 42 GLN CA C 55.340 0.300 1 299 42 42 GLN CB C 32.221 0.300 1 300 42 42 GLN N N 113.851 0.025 1 301 42 42 GLN NE2 N 112.596 0.300 1 302 43 43 TRP H H 8.988 0.002 1 303 43 43 TRP HB2 H 3.075 0.012 2 304 43 43 TRP HB3 H 3.541 0.013 2 305 43 43 TRP HE1 H 9.969 0.030 1 306 43 43 TRP C C 176.109 0.300 1 307 43 43 TRP CA C 59.210 0.300 1 308 43 43 TRP CB C 31.257 0.130 1 309 43 43 TRP N N 120.309 0.043 1 310 43 43 TRP NE1 N 129.687 0.300 1 311 44 44 ASP H H 7.806 0.015 1 312 44 44 ASP HA H 5.048 0.042 1 313 44 44 ASP HB2 H 2.259 0.017 2 314 44 44 ASP HB3 H 2.526 0.041 2 315 44 44 ASP CA C 51.638 0.126 1 316 44 44 ASP CB C 40.185 0.374 1 317 44 44 ASP N N 116.214 0.027 1 318 46 46 PRO HA H 3.744 0.008 1 319 46 46 PRO C C 175.368 0.300 1 320 46 46 PRO CA C 61.186 0.036 1 321 46 46 PRO CB C 30.471 0.050 1 322 46 46 PRO CG C 26.225 0.046 1 323 46 46 PRO CD C 49.528 0.032 1 324 47 47 THR H H 7.706 0.013 1 325 47 47 THR HA H 4.140 0.008 1 326 47 47 THR HB H 4.090 0.007 1 327 47 47 THR HG2 H 1.004 0.030 1 328 47 47 THR C C 174.132 0.300 1 329 47 47 THR CA C 60.809 0.300 1 330 47 47 THR CB C 70.206 0.038 1 331 47 47 THR CG2 C 21.537 0.300 1 332 47 47 THR N N 112.549 0.017 1 333 48 48 TRP H H 8.432 0.007 1 334 48 48 TRP HA H 4.340 0.018 1 335 48 48 TRP HB2 H 3.202 0.026 2 336 48 48 TRP HB3 H 2.974 0.004 2 337 48 48 TRP HE1 H 10.023 0.004 1 338 48 48 TRP C C 175.852 0.300 1 339 48 48 TRP CA C 57.750 0.063 1 340 48 48 TRP CB C 29.261 0.045 1 341 48 48 TRP N N 123.411 0.015 1 342 48 48 TRP NE1 N 129.393 0.024 1 343 49 49 GLU H H 8.246 0.005 1 344 49 49 GLU HA H 4.157 0.008 1 345 49 49 GLU HB2 H 1.869 0.008 2 346 49 49 GLU HB3 H 1.754 0.025 2 347 49 49 GLU HG2 H 2.061 0.008 1 348 49 49 GLU HG3 H 2.061 0.008 1 349 49 49 GLU C C 175.724 0.300 1 350 49 49 GLU CA C 56.016 0.300 1 351 49 49 GLU CB C 30.509 0.102 1 352 49 49 GLU CG C 36.070 0.029 1 353 49 49 GLU N N 123.053 0.018 1 354 50 50 SER H H 8.228 0.009 1 355 50 50 SER HA H 4.436 0.097 1 356 50 50 SER HB2 H 4.321 0.030 2 357 50 50 SER HB3 H 3.907 0.193 2 358 50 50 SER CA C 56.119 0.300 1 359 50 50 SER CB C 63.309 0.300 1 360 50 50 SER N N 118.135 0.300 1 361 51 51 PRO HA H 4.299 0.002 1 362 51 51 PRO HB2 H 2.172 0.006 1 363 51 51 PRO HB3 H 2.172 0.006 1 364 51 51 PRO HD2 H 3.672 0.002 1 365 51 51 PRO HD3 H 3.672 0.002 1 366 51 51 PRO C C 177.365 0.300 1 367 51 51 PRO CA C 63.458 0.300 1 368 51 51 PRO CB C 32.004 0.300 1 369 51 51 PRO CG C 27.245 0.300 1 370 51 51 PRO CD C 50.648 0.300 1 371 52 52 GLY H H 8.309 0.007 1 372 52 52 GLY HA2 H 3.962 0.008 2 373 52 52 GLY HA3 H 3.821 0.034 2 374 52 52 GLY C C 173.865 0.300 1 375 52 52 GLY CA C 45.040 0.030 1 376 52 52 GLY N N 109.163 0.014 1 377 53 53 ASP H H 8.175 0.003 1 378 53 53 ASP HA H 4.507 0.002 1 379 53 53 ASP HB2 H 2.454 0.002 2 380 53 53 ASP HB3 H 2.467 0.030 2 381 53 53 ASP C C 176.049 0.300 1 382 53 53 ASP CA C 54.385 0.300 1 383 53 53 ASP CB C 41.202 0.300 1 384 53 53 ASP N N 120.553 0.300 1 385 54 54 ASP H H 8.287 0.045 1 386 54 54 ASP HA H 4.483 0.008 1 387 54 54 ASP C C 175.804 0.300 1 388 54 54 ASP CA C 54.197 0.300 1 389 54 54 ASP CB C 40.934 0.300 1 390 54 54 ASP N N 119.209 0.300 1 391 55 55 ALA H H 8.119 0.030 1 392 55 55 ALA HA H 4.186 0.071 1 393 55 55 ALA HB H 1.296 0.030 1 394 55 55 ALA C C 176.839 0.300 1 395 55 55 ALA CA C 52.271 0.300 1 396 55 55 ALA CB C 19.294 0.300 1 397 55 55 ALA N N 124.837 0.300 1 398 56 56 SER H H 7.881 0.030 1 399 56 56 SER HA H 4.137 0.007 1 400 56 56 SER HB2 H 3.724 0.027 1 401 56 56 SER HB3 H 3.724 0.027 1 402 56 56 SER CA C 60.090 0.300 1 403 56 56 SER CB C 64.801 0.300 1 404 56 56 SER N N 121.240 0.300 1 stop_ save_