data_19483 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the WW domain of HYPB ; _BMRB_accession_number 19483 _BMRB_flat_file_name bmr19483.str _Entry_type original _Submission_date 2013-09-10 _Accession_date 2013-09-10 _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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 147 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19487 'PP2WW mutant (KPP2WW) of HYPB' stop_ _Original_release_date 2014-02-12 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_name_full 'Structure (London, England : 1993)' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WW domain of HYPB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WW domain of HYPB' $WW_HYPB 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_WW_HYPB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WW_HYPB _Molecular_mass 5535.180 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; GSKPKTIVLPPNWKTARDPE GKIYYYHVITRQTQWDPPTW ESPGDDAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 GLY 2 10 SER 3 11 LYS 4 12 PRO 5 13 LYS 6 14 THR 7 15 ILE 8 16 VAL 9 17 LEU 10 18 PRO 11 19 PRO 12 20 ASN 13 21 TRP 14 22 LYS 15 23 THR 16 24 ALA 17 25 ARG 18 26 ASP 19 27 PRO 20 28 GLU 21 29 GLY 22 30 LYS 23 31 ILE 24 32 TYR 25 33 TYR 26 34 TYR 27 35 HIS 28 36 VAL 29 37 ILE 30 38 THR 31 39 ARG 32 40 GLN 33 41 THR 34 42 GLN 35 43 TRP 36 44 ASP 37 45 PRO 38 46 PRO 39 47 THR 40 48 TRP 41 49 GLU 42 50 SER 43 51 PRO 44 52 GLY 45 53 ASP 46 54 ASP 47 55 ALA 48 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 19487 KPP2WW 89.58 56 100.00 100.00 3.27e-22 BMRB 19488 entity 89.58 56 100.00 100.00 3.27e-22 PDB 2MDC "Solution Structure Of The Ww Domain Of Hypb" 100.00 48 100.00 100.00 8.24e-26 PDB 2MDI "Solution Structure Of The Pp2ww Mutant (kpp2ww) Of Hypb" 89.58 56 100.00 100.00 3.27e-22 PDB 2MDJ "Solution Structure Of Ww Domain With Polyproline Stretch (pp2ww) Of Hypb" 89.58 56 100.00 100.00 3.27e-22 DBJ BAB21823 "KIAA1732 protein [Homo sapiens]" 89.58 1915 100.00 100.00 2.05e-21 DBJ BAD32524 "mKIAA1732 protein [Mus musculus]" 89.58 704 100.00 100.00 1.85e-21 DBJ BAG10485 "SET domain-containing protein 2 [synthetic construct]" 89.58 2642 100.00 100.00 2.05e-21 EMBL CAC28349 "huntingtin interacting protein 1 [Homo sapiens]" 89.58 2061 100.00 100.00 1.86e-21 EMBL CAD28492 "hypothetical protein [Homo sapiens]" 89.58 337 100.00 100.00 4.70e-22 GB AAC26194 "Huntingtin interacting protein [Homo sapiens]" 91.67 178 100.00 100.00 1.23e-23 GB AAC26846 "huntingtin interacting protein HYPB [Homo sapiens]" 89.58 127 100.00 100.00 5.71e-23 GB AAH31601 "Setd2 protein, partial [Mus musculus]" 89.58 417 100.00 100.00 8.94e-22 GB AAH59049 "Setd2 protein, partial [Mus musculus]" 89.58 737 100.00 100.00 2.14e-21 GB AAH90954 "SETD2 protein, partial [Homo sapiens]" 89.58 1845 100.00 100.00 2.41e-21 REF NP_001074809 "histone-lysine N-methyltransferase SETD2 [Mus musculus]" 89.58 2537 100.00 100.00 1.71e-21 REF NP_001101659 "histone-lysine N-methyltransferase SETD2 [Rattus norvegicus]" 89.58 2294 100.00 100.00 1.23e-21 REF NP_054878 "histone-lysine N-methyltransferase SETD2 [Homo sapiens]" 89.58 2564 100.00 100.00 1.87e-21 REF XP_001113652 "PREDICTED: histone-lysine N-methyltransferase SETD2-like isoform 2 [Macaca mulatta]" 89.58 2550 100.00 100.00 1.61e-21 REF XP_001495700 "PREDICTED: histone-lysine N-methyltransferase SETD2 [Equus caballus]" 89.58 2548 100.00 100.00 1.40e-21 SP E9Q5F9 "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=Lysine N-methyltransferase 3A; AltName: Full=SET domain-c" 89.58 2537 100.00 100.00 1.71e-21 SP Q9BYW2 "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=HIF-1; AltName: Full=Huntingtin yeast partner B; AltName:" 89.58 2564 100.00 100.00 1.87e-21 TPG DAA16805 "TPA: Wolf-Hirschhorn syndrome candidate 1 protein-like [Bos taurus]" 89.58 2547 97.67 100.00 2.44e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WW_HYPB 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 $WW_HYPB '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 $WW_HYPB 500 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % '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_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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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 6.0 . 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 . 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 '3D HNHA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 'WW domain 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 10 2 SER HA H 4.419 0.008 1 2 10 2 SER HB2 H 3.759 0.003 1 3 10 2 SER HB3 H 3.759 0.003 1 4 10 2 SER C C 174.109 0.000 1 5 10 2 SER CA C 58.247 0.066 1 6 10 2 SER CB C 64.107 0.070 1 7 11 3 LYS H H 8.431 0.007 1 8 11 3 LYS HA H 4.534 0.005 1 9 11 3 LYS CA C 54.391 0.054 1 10 11 3 LYS CB C 32.462 0.000 1 11 11 3 LYS N N 124.545 0.021 1 12 12 4 PRO HA H 4.327 0.012 1 13 12 4 PRO HB2 H 2.193 0.021 1 14 12 4 PRO HB3 H 2.193 0.021 1 15 12 4 PRO HG2 H 1.909 0.017 2 16 12 4 PRO HG3 H 1.811 0.021 2 17 12 4 PRO HD2 H 3.755 0.010 2 18 12 4 PRO HD3 H 3.521 0.023 2 19 12 4 PRO C C 176.676 0.000 1 20 12 4 PRO CA C 63.016 0.087 1 21 12 4 PRO CB C 32.187 0.075 1 22 12 4 PRO CG C 27.444 0.041 1 23 12 4 PRO CD C 50.74 0.131 1 24 13 5 LYS H H 8.465 0.004 1 25 13 5 LYS HA H 4.220 0.017 1 26 13 5 LYS HB2 H 1.718 0.020 1 27 13 5 LYS HB3 H 1.718 0.020 1 28 13 5 LYS HG2 H 1.377 0.010 1 29 13 5 LYS HG3 H 1.377 0.010 1 30 13 5 LYS HD2 H 1.592 0.007 1 31 13 5 LYS HD3 H 1.592 0.007 1 32 13 5 LYS C C 176.673 0.000 1 33 13 5 LYS CA C 56.446 0.061 1 34 13 5 LYS CB C 33.028 0.119 1 35 13 5 LYS CG C 25.103 0.052 1 36 13 5 LYS CD C 29.257 0.013 1 37 13 5 LYS N N 122.272 0.028 1 38 14 6 THR H H 8.140 0.004 1 39 14 6 THR HA H 4.219 0.004 1 40 14 6 THR HG1 H 3.997 0.015 1 41 14 6 THR HG2 H 1.068 0.008 1 42 14 6 THR C C 173.874 0.000 1 43 14 6 THR CA C 61.968 0.069 1 44 14 6 THR CB C 69.851 0.044 1 45 14 6 THR CG2 C 21.814 0.000 1 46 14 6 THR N N 117.331 0.027 1 47 15 7 ILE H H 8.289 0.005 1 48 15 7 ILE HA H 4.066 0.014 1 49 15 7 ILE HB H 1.746 0.005 1 50 15 7 ILE HG12 H 1.387 0.006 2 51 15 7 ILE HG13 H 1.065 0.005 2 52 15 7 ILE HG2 H 0.747 0.006 1 53 15 7 ILE C C 175.420 0.000 1 54 15 7 ILE CA C 61.026 0.073 1 55 15 7 ILE CB C 38.906 0.077 1 56 15 7 ILE CG1 C 27.398 0.047 1 57 15 7 ILE CG2 C 17.54 0.000 1 58 15 7 ILE N N 124.956 0.019 1 59 16 8 VAL H H 8.197 0.014 1 60 16 8 VAL HA H 4.025 0.005 1 61 16 8 VAL HB H 1.884 0.009 1 62 16 8 VAL HG1 H 0.833 0.019 1 63 16 8 VAL HG2 H 0.833 0.019 1 64 16 8 VAL C C 175.400 0.000 1 65 16 8 VAL CA C 62.047 0.078 1 66 16 8 VAL CB C 32.702 0.084 1 67 16 8 VAL CG1 C 21.266 0.023 1 68 16 8 VAL CG2 C 21.266 0.023 1 69 16 8 VAL N N 127.336 0.029 1 70 17 9 LEU H H 8.435 0.005 1 71 17 9 LEU HA H 4.462 0.012 1 72 17 9 LEU HB2 H 1.613 0.005 2 73 17 9 LEU HB3 H 1.231 0.010 2 74 17 9 LEU HG H 1.234 0.006 1 75 17 9 LEU HD1 H 0.866 0.016 2 76 17 9 LEU HD2 H 0.627 0.003 2 77 17 9 LEU CA C 52.332 0.062 1 78 17 9 LEU CB C 41.955 0.062 1 79 17 9 LEU CD1 C 23.6 0.030 1 80 17 9 LEU CD2 C 23.6 0.030 1 81 17 9 LEU N N 127.613 0.022 1 82 19 11 PRO HA H 4.312 0.006 1 83 19 11 PRO HB2 H 2.172 0.004 1 84 19 11 PRO HB3 H 2.172 0.004 1 85 19 11 PRO C C 176.775 0.000 1 86 19 11 PRO CA C 63.892 0.104 1 87 19 11 PRO CB C 32.084 0.169 1 88 20 12 ASN H H 8.502 0.003 1 89 20 12 ASN HB2 H 2.689 0.010 2 90 20 12 ASN HD21 H 7.424 0.035 2 91 20 12 ASN HD22 H 6.999 0.006 2 92 20 12 ASN C C 172.150 0.000 1 93 20 12 ASN CA C 55.145 0.145 1 94 20 12 ASN CB C 36.928 0.046 1 95 20 12 ASN N N 111.502 0.033 1 96 20 12 ASN ND2 N 114.216 0.043 1 97 21 13 TRP H H 7.338 0.020 1 98 21 13 TRP HA H 5.004 0.009 1 99 21 13 TRP HB2 H 2.888 0.020 2 100 21 13 TRP HB3 H 2.761 0.018 2 101 21 13 TRP HE1 H 10.403 0.002 1 102 21 13 TRP C C 175.647 0.000 1 103 21 13 TRP CA C 57.083 0.024 1 104 21 13 TRP CB C 31.774 0.081 1 105 21 13 TRP N N 117.470 0.027 1 106 21 13 TRP NE1 N 129.197 0.027 1 107 22 14 LYS H H 9.028 0.006 1 108 22 14 LYS HA H 4.513 0.005 1 109 22 14 LYS HB2 H 1.532 0.026 2 110 22 14 LYS HG2 H 1.016 0.020 2 111 22 14 LYS C C 174.573 0.000 1 112 22 14 LYS CA C 54.329 0.062 1 113 22 14 LYS CB C 37.081 0.052 1 114 22 14 LYS N N 121.420 0.032 1 115 23 15 THR H H 7.792 0.006 1 116 23 15 THR HA H 4.955 0.006 1 117 23 15 THR HB H 3.805 0.003 1 118 23 15 THR HG2 H 0.935 0.006 1 119 23 15 THR C C 173.380 0.000 1 120 23 15 THR CA C 59.654 0.088 1 121 23 15 THR CB C 71.31 0.046 1 122 23 15 THR CG2 C 22.057 0.000 1 123 23 15 THR N N 109.599 0.045 1 124 24 16 ALA H H 8.193 0.004 1 125 24 16 ALA HA H 4.228 0.014 1 126 24 16 ALA C C 173.529 0.000 1 127 24 16 ALA CA C 50.787 0.054 1 128 24 16 ALA CB C 22.035 0.044 1 129 24 16 ALA N N 125.966 0.046 1 130 25 17 ARG H H 7.783 0.014 1 131 25 17 ARG HA H 5.163 0.006 1 132 25 17 ARG HB2 H 1.439 0.021 2 133 25 17 ARG HB3 H 1.379 0.017 2 134 25 17 ARG HD2 H 2.932 0.006 1 135 25 17 ARG HD3 H 2.932 0.006 1 136 25 17 ARG CA C 53.997 0.078 1 137 25 17 ARG CB C 33.506 0.086 1 138 25 17 ARG CD C 43.554 0.059 1 139 25 17 ARG N N 115.327 0.029 1 140 26 18 ASP H H 9.220 0.011 1 141 26 18 ASP N N 126.907 0.094 1 142 27 19 PRO C C 177.700 0.000 1 143 27 19 PRO CA C 65.505 0.051 1 144 27 19 PRO CB C 32.008 0.067 1 145 28 20 GLU H H 7.982 0.003 1 146 28 20 GLU HA H 4.355 0.004 1 147 28 20 GLU HG2 H 2.404 0.002 2 148 28 20 GLU HG3 H 2.233 0.017 2 149 28 20 GLU C C 176.678 0.000 1 150 28 20 GLU CA C 55.746 0.043 1 151 28 20 GLU CB C 29.993 0.079 1 152 28 20 GLU N N 115.072 0.029 1 153 29 21 GLY H H 8.475 0.008 1 154 29 21 GLY HA2 H 4.211 0.006 2 155 29 21 GLY HA3 H 3.463 0.015 2 156 29 21 GLY C C 174.255 0.000 1 157 29 21 GLY CA C 45.355 0.081 1 158 29 21 GLY N N 109.421 0.025 1 159 30 22 LYS H H 8.630 0.009 1 160 30 22 LYS HA H 4.285 0.017 1 161 30 22 LYS C C 176.457 0.000 1 162 30 22 LYS CA C 56.803 0.062 1 163 30 22 LYS CB C 32.701 0.008 1 164 30 22 LYS CG C 25.054 0.000 1 165 30 22 LYS N N 124.700 0.023 1 166 31 23 ILE H H 8.377 0.005 1 167 31 23 ILE HA H 4.550 0.004 1 168 31 23 ILE HB H 1.648 0.008 1 169 31 23 ILE HG12 H 1.487 0.027 2 170 31 23 ILE HG13 H 0.965 0.011 2 171 31 23 ILE HD1 H 0.590 0.008 1 172 31 23 ILE C C 174.967 0.000 1 173 31 23 ILE CA C 60.976 0.052 1 174 31 23 ILE CB C 39.119 0.159 1 175 31 23 ILE CG2 C 17.298 0.000 1 176 31 23 ILE CD1 C 17.051 0.022 1 177 31 23 ILE N N 125.775 0.020 1 178 32 24 TYR H H 8.529 0.004 1 179 32 24 TYR HA H 4.720 0.011 1 180 32 24 TYR HB2 H 2.500 0.036 1 181 32 24 TYR HB3 H 2.500 0.036 1 182 32 24 TYR C C 171.148 0.000 1 183 32 24 TYR CA C 55.417 0.009 1 184 32 24 TYR CB C 39.738 0.047 1 185 32 24 TYR N N 121.965 0.043 1 186 33 25 TYR H H 8.674 0.004 1 187 33 25 TYR HA H 5.282 0.031 1 188 33 25 TYR HB2 H 2.914 0.010 2 189 33 25 TYR HB3 H 2.653 0.019 2 190 33 25 TYR C C 175.004 0.000 1 191 33 25 TYR CA C 56.586 0.092 1 192 33 25 TYR CB C 41.618 0.098 1 193 33 25 TYR N N 117.141 0.049 1 194 34 26 TYR H H 9.237 0.004 1 195 34 26 TYR C C 171.430 0.000 1 196 34 26 TYR CA C 55.649 0.066 1 197 34 26 TYR CB C 42.784 0.052 1 198 34 26 TYR N N 119.729 0.027 1 199 35 27 HIS H H 7.800 0.009 1 200 35 27 HIS HA H 3.863 0.015 1 201 35 27 HIS C C 178.528 0.000 1 202 35 27 HIS CA C 54.908 0.045 1 203 35 27 HIS CB C 31.988 0.142 1 204 35 27 HIS N N 125.241 0.020 1 205 36 28 VAL H H 8.323 0.007 1 206 36 28 VAL HA H 3.690 0.005 1 207 36 28 VAL HB H 1.974 0.009 1 208 36 28 VAL HG1 H 0.703 0.007 1 209 36 28 VAL HG2 H 0.703 0.007 1 210 36 28 VAL C C 176.525 0.000 1 211 36 28 VAL CA C 64.549 0.113 1 212 36 28 VAL CB C 31.903 0.038 1 213 36 28 VAL CG1 C 21.391 0.124 1 214 36 28 VAL CG2 C 21.391 0.124 1 215 36 28 VAL N N 121.804 0.032 1 216 37 29 ILE H H 8.812 0.010 1 217 37 29 ILE HA H 4.142 0.008 1 218 37 29 ILE HB H 1.960 0.012 1 219 37 29 ILE HG12 H 0.715 0.006 1 220 37 29 ILE HG13 H 0.715 0.006 1 221 37 29 ILE C C 178.200 0.000 1 222 37 29 ILE CA C 62.613 0.106 1 223 37 29 ILE CB C 38.369 0.066 1 224 37 29 ILE N N 120.602 0.030 1 225 38 30 THR H H 8.846 0.007 1 226 38 30 THR HA H 3.944 0.004 1 227 38 30 THR HG2 H 0.690 0.003 1 228 38 30 THR C C 176.563 0.000 1 229 38 30 THR CA C 63.115 0.046 1 230 38 30 THR CB C 69.516 0.057 1 231 38 30 THR CG2 C 21.135 0.000 1 232 38 30 THR N N 111.961 0.021 1 233 39 31 ARG H H 7.983 0.005 1 234 39 31 ARG HA H 3.952 0.008 1 235 39 31 ARG HB2 H 2.141 0.000 1 236 39 31 ARG HB3 H 2.141 0.000 1 237 39 31 ARG HG2 H 1.418 0.019 1 238 39 31 ARG HG3 H 1.418 0.019 1 239 39 31 ARG C C 175.565 0.000 1 240 39 31 ARG CA C 56.965 0.072 1 241 39 31 ARG N N 113.592 0.039 1 242 40 32 GLN H H 7.724 0.011 1 243 40 32 GLN HA H 4.197 0.011 1 244 40 32 GLN HB2 H 2.302 0.031 2 245 40 32 GLN HB3 H 1.888 0.008 2 246 40 32 GLN HG2 H 2.221 0.012 1 247 40 32 GLN HG3 H 2.221 0.012 1 248 40 32 GLN HE21 H 7.833 0.011 2 249 40 32 GLN HE22 H 7.001 0.007 2 250 40 32 GLN C C 174.508 0.000 1 251 40 32 GLN CA C 56.808 0.062 1 252 40 32 GLN CB C 29.529 0.064 1 253 40 32 GLN CG C 33.962 0.025 1 254 40 32 GLN N N 120.454 0.023 1 255 40 32 GLN NE2 N 113.126 0.023 1 256 41 33 THR H H 8.265 0.005 1 257 41 33 THR HB H 3.884 0.007 1 258 41 33 THR HG2 H 1.053 0.007 1 259 41 33 THR C C 174.484 0.000 1 260 41 33 THR CA C 59.969 0.084 1 261 41 33 THR CB C 72.316 0.055 1 262 41 33 THR CG2 C 22.109 0.135 1 263 41 33 THR N N 113.435 0.029 1 264 42 34 GLN H H 9.228 0.007 1 265 42 34 GLN HA H 4.756 0.010 1 266 42 34 GLN HB2 H 2.552 0.011 1 267 42 34 GLN HB3 H 2.552 0.011 1 268 42 34 GLN HG2 H 2.180 0.006 2 269 42 34 GLN HG3 H 2.149 0.010 2 270 42 34 GLN HE21 H 7.317 0.035 2 271 42 34 GLN HE22 H 6.438 0.121 2 272 42 34 GLN C C 174.546 0.000 1 273 42 34 GLN CA C 55.174 0.056 1 274 42 34 GLN CB C 32.438 0.064 1 275 42 34 GLN N N 116.543 0.039 1 276 42 34 GLN NE2 N 112.261 0.017 1 277 43 35 TRP H H 8.726 0.010 1 278 43 35 TRP HA H 4.946 0.004 1 279 43 35 TRP HB2 H 3.580 0.009 2 280 43 35 TRP HB3 H 3.090 0.009 2 281 43 35 TRP C C 175.971 0.000 1 282 43 35 TRP CA C 58.906 0.026 1 283 43 35 TRP CB C 30.926 0.043 1 284 43 35 TRP N N 119.648 0.026 1 285 44 36 ASP H H 7.834 0.008 1 286 44 36 ASP HA H 5.069 0.006 1 287 44 36 ASP HB2 H 2.522 0.008 2 288 44 36 ASP HB3 H 2.275 0.013 2 289 44 36 ASP CA C 51.594 0.031 1 290 44 36 ASP CB C 40.605 0.063 1 291 44 36 ASP N N 117.344 0.047 1 292 46 38 PRO HA H 2.764 0.005 1 293 46 38 PRO HB2 H 1.441 0.011 2 294 46 38 PRO HB3 H 1.346 0.019 2 295 46 38 PRO HG2 H 1.848 0.025 2 296 46 38 PRO HG3 H 1.801 0.019 2 297 46 38 PRO C C 175.310 0.000 1 298 46 38 PRO CA C 60.803 0.240 1 299 46 38 PRO CB C 30.37 0.119 1 300 47 39 THR H H 7.706 0.037 1 301 47 39 THR HA H 4.196 0.010 1 302 47 39 THR HB H 4.063 0.000 1 303 47 39 THR HG2 H 0.994 0.009 1 304 47 39 THR C C 174.020 0.000 1 305 47 39 THR CA C 60.895 0.048 1 306 47 39 THR CB C 70.238 0.054 1 307 47 39 THR CG2 C 21.666 0.000 1 308 47 39 THR N N 112.624 0.037 1 309 48 40 TRP H H 8.398 0.005 1 310 48 40 TRP HA H 4.414 0.016 1 311 48 40 TRP HB2 H 3.190 0.013 2 312 48 40 TRP HB3 H 2.987 0.013 2 313 48 40 TRP HE1 H 10.008 0.002 1 314 48 40 TRP C C 175.670 0.000 1 315 48 40 TRP CA C 57.531 0.089 1 316 48 40 TRP CB C 29.62 0.053 1 317 48 40 TRP N N 123.454 0.041 1 318 48 40 TRP NE1 N 129.386 0.020 1 319 49 41 GLU H H 8.250 0.004 1 320 49 41 GLU HA H 4.186 0.020 1 321 49 41 GLU HB2 H 1.872 0.009 2 322 49 41 GLU HB3 H 1.756 0.011 2 323 49 41 GLU HG2 H 2.063 0.007 1 324 49 41 GLU HG3 H 2.063 0.007 1 325 49 41 GLU C C 175.615 0.000 1 326 49 41 GLU CA C 56.214 0.165 1 327 49 41 GLU CB C 30.657 0.057 1 328 49 41 GLU CG C 36.172 0.029 1 329 49 41 GLU N N 123.101 0.024 1 330 50 42 SER H H 8.234 0.006 1 331 50 42 SER HA H 4.225 0.386 1 332 50 42 SER HB2 H 3.673 0.010 1 333 50 42 SER HB3 H 3.673 0.010 1 334 50 42 SER CB C 63.382 0.052 1 335 50 42 SER N N 118.220 0.029 1 336 51 43 PRO HA H 4.311 0.012 1 337 51 43 PRO HB2 H 2.162 0.005 1 338 51 43 PRO HB3 H 2.162 0.005 1 339 51 43 PRO HG2 H 1.895 0.018 1 340 51 43 PRO HG3 H 1.895 0.018 1 341 51 43 PRO HD2 H 3.669 0.015 2 342 51 43 PRO HD3 H 3.529 0.004 2 343 51 43 PRO C C 177.390 0.000 1 344 51 43 PRO CA C 63.54 0.054 1 345 51 43 PRO CB C 32.065 0.040 1 346 51 43 PRO CG C 27.37 0.085 1 347 51 43 PRO CD C 50.746 0.107 1 348 52 44 GLY H H 8.300 0.005 1 349 52 44 GLY HA2 H 3.855 0.008 1 350 52 44 GLY HA3 H 3.855 0.008 1 351 52 44 GLY C C 173.834 0.000 1 352 52 44 GLY CA C 45.13 0.073 1 353 52 44 GLY N N 109.096 0.020 1 354 53 45 ASP H H 8.161 0.002 1 355 53 45 ASP HA H 4.492 0.009 1 356 53 45 ASP HB2 H 2.578 0.020 2 357 53 45 ASP HB3 H 2.534 0.003 2 358 53 45 ASP C C 176.050 0.000 1 359 53 45 ASP CA C 54.409 0.060 1 360 53 45 ASP CB C 41.113 0.083 1 361 53 45 ASP N N 120.491 0.017 1 362 54 46 ASP H H 8.278 0.009 1 363 54 46 ASP HA H 4.482 0.010 1 364 54 46 ASP HB2 H 2.576 0.014 2 365 54 46 ASP HB3 H 2.544 0.005 2 366 54 46 ASP C C 175.814 0.000 1 367 54 46 ASP CA C 54.316 0.074 1 368 54 46 ASP CB C 41.004 0.046 1 369 54 46 ASP N N 120.310 0.028 1 370 55 47 ALA H H 8.112 0.003 1 371 55 47 ALA HA H 4.293 0.009 1 372 55 47 ALA HB H 1.310 0.007 1 373 55 47 ALA C C 176.876 0.000 1 374 55 47 ALA CA C 52.448 0.060 1 375 55 47 ALA CB C 19.342 0.021 1 376 55 47 ALA N N 124.719 0.039 1 377 56 48 SER H H 7.875 0.002 1 378 56 48 SER HA H 4.042 0.026 1 379 56 48 SER CA C 60.153 0.031 1 380 56 48 SER CB C 64.811 0.024 1 381 56 48 SER N N 121.159 0.026 1 stop_ save_