data_19487 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PP2WW mutant (KPP2WW) of HYPB ; _BMRB_accession_number 19487 _BMRB_flat_file_name bmr19487.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 . . 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" 221 "13C chemical shifts" 174 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19483 'WW domain 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 'PP2WW mutant (KPP2WW) of HYPB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PP2WW mutant (KPP2WW) of HYPB' $KPP2WW 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_KPP2WW _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KPP2WW _Molecular_mass 6193.844 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSDLPPPSPPAAATIVLPPN WKTARDPEGKIYYYHVITRQ TQWDPPTWESPGDDAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ASP 4 4 LEU 5 5 PRO 6 6 PRO 7 7 PRO 8 8 SER 9 9 PRO 10 10 PRO 11 11 ALA 12 12 ALA 13 13 ALA 14 14 THR 15 15 ILE 16 16 VAL 17 17 LEU 18 18 PRO 19 19 PRO 20 20 ASN 21 21 TRP 22 22 LYS 23 23 THR 24 24 ALA 25 25 ARG 26 26 ASP 27 27 PRO 28 28 GLU 29 29 GLY 30 30 LYS 31 31 ILE 32 32 TYR 33 33 TYR 34 34 TYR 35 35 HIS 36 36 VAL 37 37 ILE 38 38 THR 39 39 ARG 40 40 GLN 41 41 THR 42 42 GLN 43 43 TRP 44 44 ASP 45 45 PRO 46 46 PRO 47 47 THR 48 48 TRP 49 49 GLU 50 50 SER 51 51 PRO 52 52 GLY 53 53 ASP 54 54 ASP 55 55 ALA 56 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 76.79 48 100.00 100.00 3.62e-22 PDB 2MDC "Solution Structure Of The Ww Domain Of Hypb" 76.79 48 100.00 100.00 3.62e-22 PDB 2MDI "Solution Structure Of The Pp2ww Mutant (kpp2ww) Of Hypb" 100.00 56 100.00 100.00 9.45e-31 GB AAC26194 "Huntingtin interacting protein [Homo sapiens]" 76.79 178 100.00 100.00 4.97e-23 GB AAC26846 "huntingtin interacting protein HYPB [Homo sapiens]" 76.79 127 100.00 100.00 7.31e-23 REF XP_007534044 "PREDICTED: histone-lysine N-methyltransferase SETD2 [Erinaceus europaeus]" 76.79 2457 97.67 100.00 1.94e-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 $KPP2WW 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 $KPP2WW '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 $KPP2WW 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' 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_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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_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-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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-TOCSY' 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 mutant (KPP2WW) 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 8.038 0.000 1 2 2 2 SER HA H 4.489 0.007 1 3 2 2 SER HB2 H 4.211 0.008 2 4 2 2 SER HB3 H 3.832 0.009 2 5 2 2 SER C C 176.003 0.000 1 6 2 2 SER CA C 58.265 0.030 1 7 2 2 SER CB C 63.93 0.062 1 8 2 2 SER N N 117.407 0.000 1 9 3 3 ASP H H 8.506 0.003 1 10 3 3 ASP HA H 4.589 0.012 1 11 3 3 ASP HB2 H 2.674 0.000 2 12 3 3 ASP HB3 H 2.624 0.001 2 13 3 3 ASP C C 175.831 0.000 1 14 3 3 ASP CA C 54.207 0.106 1 15 3 3 ASP CB C 41.183 0.014 1 16 3 3 ASP N N 122.561 0.021 1 17 4 4 LEU H H 8.187 0.002 1 18 4 4 LEU HA H 4.548 0.004 1 19 4 4 LEU HB2 H 1.655 0.003 2 20 4 4 LEU HB3 H 1.511 0.010 2 21 4 4 LEU HG H 0.882 0.003 1 22 4 4 LEU CA C 53.089 0.056 1 23 4 4 LEU N N 123.656 0.020 1 24 7 7 PRO HA H 4.361 0.009 1 25 7 7 PRO HB2 H 2.157 0.005 2 26 7 7 PRO HB3 H 1.841 0.007 2 27 7 7 PRO HG2 H 1.517 0.010 1 28 7 7 PRO HG3 H 1.517 0.010 1 29 7 7 PRO C C 175.043 0.000 1 30 7 7 PRO CA C 61.87 0.042 1 31 7 7 PRO CB C 32.143 0.055 1 32 7 7 PRO CG C 27.823 0.000 1 33 8 8 SER H H 8.302 0.004 1 34 8 8 SER HA H 3.925 0.005 1 35 8 8 SER HB2 H 3.693 0.008 2 36 8 8 SER HB3 H 3.549 0.002 2 37 8 8 SER CA C 57.475 0.040 1 38 8 8 SER CB C 62.096 0.084 1 39 8 8 SER N N 116.762 0.017 1 40 11 11 ALA HA H 4.218 0.006 1 41 11 11 ALA HB H 1.435 0.004 1 42 11 11 ALA C C 178.565 0.000 1 43 11 11 ALA CA C 52.637 0.038 1 44 11 11 ALA CB C 18.863 0.064 1 45 12 12 ALA H H 8.596 0.003 1 46 12 12 ALA HA H 4.247 0.008 1 47 12 12 ALA HB H 1.371 0.009 1 48 12 12 ALA C C 177.718 0.000 1 49 12 12 ALA CA C 53.529 0.068 1 50 12 12 ALA CB C 19.033 0.054 1 51 12 12 ALA N N 125.155 0.022 1 52 13 13 ALA H H 8.117 0.004 1 53 13 13 ALA HA H 4.387 0.006 1 54 13 13 ALA HB H 1.379 0.004 1 55 13 13 ALA C C 177.521 0.000 1 56 13 13 ALA CA C 52.079 0.035 1 57 13 13 ALA CB C 19.732 0.052 1 58 13 13 ALA N N 122.474 0.031 1 59 14 14 THR H H 8.202 0.006 1 60 14 14 THR HA H 4.196 0.000 1 61 14 14 THR HG2 H 1.183 0.002 1 62 14 14 THR C C 174.319 0.000 1 63 14 14 THR CA C 62.631 0.073 1 64 14 14 THR CB C 69.638 0.055 1 65 14 14 THR CG2 C 21.868 0.100 1 66 14 14 THR N N 114.271 0.008 1 67 15 15 ILE H H 8.149 0.005 1 68 15 15 ILE HA H 4.139 0.014 1 69 15 15 ILE HB H 1.814 0.003 1 70 15 15 ILE HG12 H 1.465 0.011 1 71 15 15 ILE HG13 H 1.465 0.011 1 72 15 15 ILE HG2 H 0.812 0.008 1 73 15 15 ILE HD1 H 0.768 0.007 1 74 15 15 ILE C C 175.396 0.000 1 75 15 15 ILE CA C 61.025 0.062 1 76 15 15 ILE CB C 38.834 0.046 1 77 15 15 ILE CG1 C 27.357 0.073 1 78 15 15 ILE CG2 C 17.44 0.042 1 79 15 15 ILE CD1 C 13.212 0.133 1 80 15 15 ILE N N 125.881 0.020 1 81 16 16 VAL H H 8.453 0.003 1 82 16 16 VAL HA H 4.104 0.007 1 83 16 16 VAL HB H 2.007 0.007 1 84 16 16 VAL HG1 H 0.945 0.005 2 85 16 16 VAL HG2 H 0.918 0.007 2 86 16 16 VAL C C 175.476 0.000 1 87 16 16 VAL CA C 62.134 0.053 1 88 16 16 VAL CB C 32.473 0.065 1 89 16 16 VAL CG1 C 22.475 0.000 2 90 16 16 VAL CG2 C 21.229 0.015 2 91 16 16 VAL N N 128.849 0.019 1 92 17 17 LEU H H 8.538 0.005 1 93 17 17 LEU HA H 4.587 0.009 1 94 17 17 LEU HB2 H 1.673 0.006 2 95 17 17 LEU HB3 H 1.300 0.003 2 96 17 17 LEU HD1 H 0.932 0.012 2 97 17 17 LEU HD2 H 0.711 0.004 2 98 17 17 LEU CA C 52.193 0.035 1 99 17 17 LEU CB C 42.309 0.052 1 100 17 17 LEU N N 128.264 0.018 1 101 19 19 PRO HA H 4.200 0.002 1 102 19 19 PRO HB2 H 2.264 0.009 2 103 19 19 PRO HB3 H 1.719 0.006 2 104 19 19 PRO HG2 H 2.041 0.009 2 105 19 19 PRO HG3 H 1.982 0.003 2 106 19 19 PRO HD2 H 3.437 0.006 2 107 19 19 PRO HD3 H 3.272 0.014 2 108 19 19 PRO C C 176.905 0.000 1 109 19 19 PRO CA C 63.913 0.035 1 110 19 19 PRO CB C 32.066 0.047 1 111 19 19 PRO CG C 27.708 0.103 1 112 19 19 PRO CD C 50.223 0.070 1 113 20 20 ASN H H 8.543 0.003 1 114 20 20 ASN HA H 3.984 0.006 1 115 20 20 ASN HB2 H 2.777 0.006 2 116 20 20 ASN HD21 H 7.441 0.003 2 117 20 20 ASN HD22 H 7.026 0.003 2 118 20 20 ASN C C 172.258 0.000 1 119 20 20 ASN CA C 55.148 0.049 1 120 20 20 ASN CB C 36.841 0.064 1 121 20 20 ASN N N 111.422 0.129 1 122 20 20 ASN ND2 N 114.058 0.030 1 123 21 21 TRP H H 7.400 0.009 1 124 21 21 TRP HA H 5.082 0.021 1 125 21 21 TRP HB2 H 2.936 0.009 2 126 21 21 TRP HB3 H 2.831 0.005 2 127 21 21 TRP HE1 H 10.430 0.000 1 128 21 21 TRP C C 175.610 0.000 1 129 21 21 TRP CA C 57.096 0.052 1 130 21 21 TRP CB C 31.695 0.034 1 131 21 21 TRP N N 117.593 0.014 1 132 21 21 TRP NE1 N 129.244 0.000 1 133 22 22 LYS H H 9.007 0.003 1 134 22 22 LYS HA H 4.532 0.005 1 135 22 22 LYS HB2 H 1.538 0.006 2 136 22 22 LYS HG2 H 1.098 0.016 2 137 22 22 LYS HG3 H 1.053 0.014 2 138 22 22 LYS HD2 H 1.592 0.004 2 139 22 22 LYS HD3 H 1.541 0.015 2 140 22 22 LYS HE2 H 2.917 0.020 2 141 22 22 LYS HE3 H 2.859 0.002 2 142 22 22 LYS C C 174.616 0.000 1 143 22 22 LYS CA C 54.332 0.033 1 144 22 22 LYS CG C 25.618 0.063 1 145 22 22 LYS CD C 29.073 0.038 1 146 22 22 LYS CE C 42.191 0.035 1 147 22 22 LYS N N 121.362 0.045 1 148 23 23 THR H H 7.757 0.009 1 149 23 23 THR HA H 4.986 0.005 1 150 23 23 THR HB H 3.883 0.007 1 151 23 23 THR HG2 H 1.082 0.003 1 152 23 23 THR C C 173.623 0.000 1 153 23 23 THR CA C 59.791 0.030 1 154 23 23 THR CB C 71.679 0.063 1 155 23 23 THR CG2 C 22.959 0.080 1 156 23 23 THR N N 108.761 0.017 1 157 24 24 ALA H H 8.352 0.005 1 158 24 24 ALA HA H 4.332 0.008 1 159 24 24 ALA C C 173.702 0.000 1 160 24 24 ALA CA C 50.62 0.029 1 161 24 24 ALA CB C 21.927 0.050 1 162 24 24 ALA N N 124.455 0.034 1 163 25 25 ARG H H 7.882 0.020 1 164 25 25 ARG HB2 H 1.660 0.010 2 165 25 25 ARG HB3 H 1.612 0.017 2 166 25 25 ARG HG2 H 1.557 0.012 2 167 25 25 ARG HG3 H 1.460 0.008 2 168 25 25 ARG HD2 H 3.022 0.006 2 169 25 25 ARG HD3 H 2.885 0.000 2 170 25 25 ARG C C 176.810 0.000 1 171 25 25 ARG CA C 53.6 0.052 1 172 25 25 ARG CB C 33.731 0.055 1 173 25 25 ARG CG C 27.214 0.041 1 174 25 25 ARG CD C 43.567 0.000 1 175 25 25 ARG N N 115.144 0.012 1 176 26 26 ASP H H 9.402 0.004 1 177 26 26 ASP HA H 4.951 0.006 1 178 26 26 ASP HB2 H 3.511 0.002 2 179 26 26 ASP HB3 H 2.887 0.006 2 180 26 26 ASP CA C 52.811 0.039 1 181 26 26 ASP CB C 40.672 0.013 1 182 26 26 ASP N N 126.595 0.021 1 183 27 27 PRO HA H 4.398 0.004 1 184 27 27 PRO HB2 H 2.497 0.001 2 185 27 27 PRO HB3 H 1.984 0.023 2 186 27 27 PRO HG2 H 2.256 0.000 2 187 27 27 PRO HG3 H 2.166 0.009 2 188 27 27 PRO HD2 H 3.971 0.004 2 189 27 27 PRO HD3 H 3.741 0.012 2 190 27 27 PRO C C 177.645 0.000 1 191 27 27 PRO CA C 65.772 0.067 1 192 27 27 PRO CB C 32.111 0.026 1 193 27 27 PRO CG C 28.181 0.024 1 194 27 27 PRO CD C 51.355 0.037 1 195 28 28 GLU H H 7.970 0.003 1 196 28 28 GLU HA H 4.434 0.003 1 197 28 28 GLU HB2 H 2.294 0.010 1 198 28 28 GLU HB3 H 2.294 0.010 1 199 28 28 GLU HG2 H 2.298 0.002 1 200 28 28 GLU HG3 H 2.298 0.002 1 201 28 28 GLU C C 176.259 0.000 1 202 28 28 GLU CA C 55.837 0.044 1 203 28 28 GLU CB C 30.536 0.090 1 204 28 28 GLU CG C 36.922 0.019 1 205 28 28 GLU N N 115.064 0.085 1 206 29 29 GLY H H 8.445 0.003 1 207 29 29 GLY HA2 H 4.617 0.006 2 208 29 29 GLY HA3 H 3.674 0.006 2 209 29 29 GLY C C 175.283 0.000 1 210 29 29 GLY CA C 45.501 0.060 1 211 29 29 GLY N N 107.797 0.021 1 212 30 30 LYS H H 9.011 0.005 1 213 30 30 LYS C C 176.712 0.000 1 214 30 30 LYS CA C 57.736 0.011 1 215 30 30 LYS CB C 32.661 0.073 1 216 30 30 LYS CG C 25.291 0.000 1 217 30 30 LYS CD C 29.132 0.000 1 218 30 30 LYS N N 124.471 0.020 1 219 31 31 ILE H H 8.425 0.004 1 220 31 31 ILE HA H 4.790 0.015 1 221 31 31 ILE HB H 1.695 0.030 1 222 31 31 ILE HG12 H 1.484 0.006 2 223 31 31 ILE HG13 H 1.069 0.004 2 224 31 31 ILE HG2 H 0.826 0.015 1 225 31 31 ILE HD1 H 0.717 0.007 1 226 31 31 ILE C C 174.765 0.000 1 227 31 31 ILE CA C 61.312 0.014 1 228 31 31 ILE CB C 39.514 0.063 1 229 31 31 ILE CG1 C 29.298 0.054 1 230 31 31 ILE CG2 C 17.193 0.035 1 231 31 31 ILE CD1 C 13.565 0.146 1 232 31 31 ILE N N 125.370 0.023 1 233 32 32 TYR H H 8.673 0.004 1 234 32 32 TYR HA H 4.910 0.010 1 235 32 32 TYR HB2 H 3.028 0.005 2 236 32 32 TYR HB3 H 2.447 0.004 2 237 32 32 TYR C C 170.944 0.000 1 238 32 32 TYR CA C 55.548 0.038 1 239 32 32 TYR CB C 39.647 0.031 1 240 32 32 TYR N N 121.507 0.019 1 241 33 33 TYR H H 8.700 0.004 1 242 33 33 TYR HA H 5.415 0.005 1 243 33 33 TYR HB2 H 3.023 0.014 2 244 33 33 TYR HB3 H 2.736 0.009 2 245 33 33 TYR C C 175.515 0.000 1 246 33 33 TYR CA C 56.55 0.041 1 247 33 33 TYR CB C 42.035 0.069 1 248 33 33 TYR N N 116.433 0.018 1 249 34 34 TYR H H 9.324 0.006 1 250 34 34 TYR HB2 H 2.661 0.004 1 251 34 34 TYR HB3 H 2.661 0.004 1 252 34 34 TYR C C 171.057 0.000 1 253 34 34 TYR CA C 55.465 0.055 1 254 34 34 TYR CB C 43.75 0.013 1 255 34 34 TYR N N 117.980 0.016 1 256 35 35 HIS H H 7.704 0.010 1 257 35 35 HIS HA H 3.878 0.006 1 258 35 35 HIS HB2 H 2.853 0.007 2 259 35 35 HIS C C 178.739 0.000 1 260 35 35 HIS CA C 54.747 0.057 1 261 35 35 HIS CB C 32.302 0.061 1 262 35 35 HIS N N 124.333 0.024 1 263 36 36 VAL H H 8.559 0.004 1 264 36 36 VAL HA H 3.753 0.004 1 265 36 36 VAL HB H 1.960 0.004 1 266 36 36 VAL HG1 H 0.751 0.006 2 267 36 36 VAL HG2 H 0.761 0.004 2 268 36 36 VAL C C 176.638 0.000 1 269 36 36 VAL CA C 64.697 0.049 1 270 36 36 VAL CB C 32.06 0.066 1 271 36 36 VAL CG1 C 21.432 0.045 2 272 36 36 VAL CG2 C 20.793 0.096 2 273 36 36 VAL N N 123.002 0.021 1 274 37 37 ILE H H 8.904 0.007 1 275 37 37 ILE HA H 4.194 0.005 1 276 37 37 ILE HB H 2.065 0.007 1 277 37 37 ILE HG12 H 1.487 0.006 2 278 37 37 ILE HG13 H 1.164 0.009 2 279 37 37 ILE HD1 H 0.799 0.005 1 280 37 37 ILE C C 178.269 0.000 1 281 37 37 ILE CA C 62.546 0.089 1 282 37 37 ILE CB C 38.259 0.054 1 283 37 37 ILE CG1 C 27.409 0.060 1 284 37 37 ILE CG2 C 17.398 0.000 1 285 37 37 ILE CD1 C 11.259 0.101 1 286 37 37 ILE N N 120.608 0.013 1 287 38 38 THR H H 8.942 0.003 1 288 38 38 THR HA H 4.014 0.004 1 289 38 38 THR HB H 4.243 0.004 1 290 38 38 THR HG2 H 0.777 0.009 1 291 38 38 THR C C 176.608 0.000 1 292 38 38 THR CA C 63.181 0.035 1 293 38 38 THR CB C 69.34 0.041 1 294 38 38 THR CG2 C 21.1 0.081 1 295 38 38 THR N N 112.000 0.009 1 296 39 39 ARG H H 8.111 0.005 1 297 39 39 ARG HA H 4.019 0.009 1 298 39 39 ARG HB2 H 2.122 0.027 2 299 39 39 ARG HB3 H 2.022 0.021 2 300 39 39 ARG HG2 H 1.566 0.012 2 301 39 39 ARG HG3 H 1.471 0.006 2 302 39 39 ARG HD2 H 3.109 0.007 1 303 39 39 ARG HD3 H 3.109 0.007 1 304 39 39 ARG C C 174.659 0.000 1 305 39 39 ARG CA C 56.924 0.049 1 306 39 39 ARG CG C 26.772 0.012 1 307 39 39 ARG CD C 42.492 0.046 1 308 39 39 ARG N N 113.683 0.023 1 309 40 40 GLN H H 7.740 0.007 1 310 40 40 GLN HA H 4.335 0.009 1 311 40 40 GLN HB2 H 2.048 0.005 2 312 40 40 GLN HB3 H 1.998 0.019 2 313 40 40 GLN HG2 H 2.409 0.004 2 314 40 40 GLN HG3 H 2.215 0.004 2 315 40 40 GLN HE21 H 7.913 0.002 2 316 40 40 GLN HE22 H 7.043 0.099 2 317 40 40 GLN C C 174.969 0.000 1 318 40 40 GLN CA C 56.216 0.047 1 319 40 40 GLN CB C 29.661 0.033 1 320 40 40 GLN CG C 33.952 0.048 1 321 40 40 GLN N N 118.822 0.016 1 322 40 40 GLN NE2 N 113.412 0.016 1 323 41 41 THR H H 8.192 0.004 1 324 41 41 THR HB H 3.931 0.005 1 325 41 41 THR HG2 H 1.273 0.004 1 326 41 41 THR C C 174.918 0.000 1 327 41 41 THR CA C 59.191 0.023 1 328 41 41 THR CB C 73.145 0.209 1 329 41 41 THR CG2 C 22.428 0.065 1 330 41 41 THR N N 110.403 0.016 1 331 42 42 GLN H H 9.120 0.004 1 332 42 42 GLN HA H 4.785 0.015 1 333 42 42 GLN HG2 H 2.347 0.015 2 334 42 42 GLN HG3 H 2.166 0.003 2 335 42 42 GLN HE21 H 7.533 0.001 2 336 42 42 GLN HE22 H 6.380 0.002 2 337 42 42 GLN C C 174.918 0.000 1 338 42 42 GLN CA C 55.285 0.061 1 339 42 42 GLN CB C 32.073 0.090 1 340 42 42 GLN N N 113.850 0.018 1 341 42 42 GLN NE2 N 112.561 0.028 1 342 43 43 TRP H H 9.019 0.005 1 343 43 43 TRP HA H 5.119 0.007 1 344 43 43 TRP HB2 H 3.613 0.004 2 345 43 43 TRP HB3 H 3.226 0.003 2 346 43 43 TRP HE1 H 9.891 0.000 1 347 43 43 TRP C C 176.115 0.000 1 348 43 43 TRP CA C 59.184 0.045 1 349 43 43 TRP CB C 31.495 0.051 1 350 43 43 TRP N N 120.166 0.022 1 351 43 43 TRP NE1 N 129.099 0.000 1 352 44 44 ASP H H 7.976 0.003 1 353 44 44 ASP HA H 5.113 0.006 1 354 44 44 ASP HB2 H 2.660 0.007 2 355 44 44 ASP HB3 H 2.324 0.004 2 356 44 44 ASP CA C 51.787 0.021 1 357 44 44 ASP CB C 40.54 0.100 1 358 44 44 ASP N N 115.913 0.049 1 359 46 46 PRO HA H 3.808 0.002 1 360 46 46 PRO C C 175.510 0.000 1 361 46 46 PRO CA C 61.219 0.053 1 362 46 46 PRO CB C 30.572 0.044 1 363 46 46 PRO CG C 26.413 0.042 1 364 46 46 PRO CD C 49.607 0.022 1 365 47 47 THR H H 7.690 0.005 1 366 47 47 THR HA H 4.234 0.005 1 367 47 47 THR HB H 4.148 0.007 1 368 47 47 THR HG2 H 1.095 0.012 1 369 47 47 THR C C 174.205 0.000 1 370 47 47 THR CA C 60.797 0.074 1 371 47 47 THR CB C 70.25 0.032 1 372 47 47 THR CG2 C 21.679 0.039 1 373 47 47 THR N N 112.072 0.013 1 374 48 48 TRP H H 8.480 0.004 1 375 48 48 TRP HA H 4.404 0.009 1 376 48 48 TRP HB2 H 3.282 0.008 2 377 48 48 TRP HB3 H 3.048 0.003 2 378 48 48 TRP HE1 H 10.088 0.000 1 379 48 48 TRP C C 175.934 0.000 1 380 48 48 TRP CA C 57.797 0.070 1 381 48 48 TRP CB C 29.345 0.068 1 382 48 48 TRP N N 123.257 0.019 1 383 48 48 TRP NE1 N 129.362 0.000 1 384 49 49 GLU H H 8.296 0.006 1 385 49 49 GLU HA H 4.273 0.006 1 386 49 49 GLU HB2 H 1.971 0.002 2 387 49 49 GLU HB3 H 1.871 0.021 2 388 49 49 GLU HG2 H 2.174 0.007 1 389 49 49 GLU HG3 H 2.174 0.007 1 390 49 49 GLU C C 175.847 0.000 1 391 49 49 GLU CA C 56.213 0.031 1 392 49 49 GLU CB C 30.752 0.105 1 393 49 49 GLU CG C 36.203 0.036 1 394 49 49 GLU N N 122.782 0.169 1 395 50 50 SER H H 8.344 0.013 1 396 50 50 SER HA H 4.613 0.000 1 397 50 50 SER CA C 56.220 0.000 1 398 50 50 SER CB C 63.397 0.000 1 399 50 50 SER N N 118.313 0.021 1 400 51 51 PRO HA H 4.400 0.006 1 401 51 51 PRO HB2 H 2.250 0.004 1 402 51 51 PRO HB3 H 2.250 0.004 1 403 51 51 PRO HD2 H 3.761 0.012 1 404 51 51 PRO HD3 H 3.761 0.012 1 405 51 51 PRO C C 177.481 0.000 1 406 51 51 PRO CA C 63.571 0.029 1 407 51 51 PRO CB C 32.162 0.071 1 408 51 51 PRO CG C 27.438 0.000 1 409 51 51 PRO CD C 50.821 0.011 1 410 52 52 GLY H H 8.345 0.002 1 411 52 52 GLY HA2 H 3.943 0.003 1 412 52 52 GLY HA3 H 3.943 0.003 1 413 52 52 GLY C C 173.969 0.000 1 414 52 52 GLY CA C 45.147 0.067 1 415 52 52 GLY N N 109.070 0.008 1 416 53 53 ASP H H 8.216 0.013 1 417 53 53 ASP HA H 4.589 0.007 1 418 53 53 ASP HB2 H 2.684 0.000 2 419 53 53 ASP HB3 H 2.639 0.013 2 420 53 53 ASP C C 176.133 0.000 1 421 53 53 ASP CA C 54.417 0.036 1 422 53 53 ASP CB C 41.256 0.076 1 423 53 53 ASP N N 120.558 0.012 1 424 54 54 ASP H H 8.338 0.002 1 425 54 54 ASP HA H 4.552 0.003 1 426 54 54 ASP HB2 H 1.645 0.001 2 427 54 54 ASP C C 175.904 0.000 1 428 54 54 ASP CA C 54.311 0.003 1 429 54 54 ASP CB C 41.107 0.052 1 430 54 54 ASP N N 120.383 0.015 1 431 55 55 ALA H H 8.153 0.008 1 432 55 55 ALA HA H 4.383 0.008 1 433 55 55 ALA HB H 1.384 0.003 1 434 55 55 ALA C C 176.939 0.000 1 435 55 55 ALA CA C 52.436 0.118 1 436 55 55 ALA CB C 19.413 0.022 1 437 55 55 ALA N N 124.730 0.025 1 438 56 56 SER H H 7.908 0.002 1 439 56 56 SER HA H 4.221 0.006 1 440 56 56 SER HB2 H 4.143 0.001 2 441 56 56 SER HB3 H 3.835 0.002 2 442 56 56 SER CA C 60.182 0.013 1 443 56 56 SER CB C 64.911 0.008 1 444 56 56 SER N N 121.157 0.020 1 stop_ save_