data_17540 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the first WW domain of human YAP in complex with a mono-phosphorylated human Smad1 derived peptide ; _BMRB_accession_number 17540 _BMRB_flat_file_name bmr17540.str _Entry_type original _Submission_date 2011-03-22 _Accession_date 2011-03-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the first domain of human Yap in complex with a human Smad1 derived peptide.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J. . 2 Aragon Eric . . 3 Goerner Nina . . 4 Zaromytidou Alexia-Ileana . . 5 Xi Qiaoran . . 6 Escobedo Albert . . 7 Massague Joan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 "13C chemical shifts" 62 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-07 update author 'update chemical shifts' 2011-06-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17538 'second WW domain from human YAP in complex with a human Smad1 derived peptide' 17539 'first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated derived peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21685363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aragon Eric . . 2 Goerner Nina . . 3 Zaromytidou Alexia-Ileana . . 4 Xi Qiaoran . . 5 Escobedo Albert . . 6 Massague Joan . . 7 Macias Maria J. . stop_ _Journal_abbreviation 'Genes Dev.' _Journal_name_full 'Genes & development' _Journal_volume 25 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1275 _Page_last 1288 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Yap in complex with a human Smad1 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Yap' $NEDD4LWW3 'human Smad1 derived peptide' $SMAD1 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_NEDD4LWW3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Yap' _Molecular_mass 4151.635 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; DVPLPAGWEMAKTSSGQRYF LNHIDQTTTWQDPRKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 170 ASP 2 171 VAL 3 172 PRO 4 173 LEU 5 174 PRO 6 175 ALA 7 176 GLY 8 177 TRP 9 178 GLU 10 179 MET 11 180 ALA 12 181 LYS 13 182 THR 14 183 SER 15 184 SER 16 185 GLY 17 186 GLN 18 187 ARG 19 188 TYR 20 189 PHE 21 190 LEU 22 191 ASN 23 192 HIS 24 193 ILE 25 194 ASP 26 195 GLN 27 196 THR 28 197 THR 29 198 THR 30 199 TRP 31 200 GLN 32 201 ASP 33 202 PRO 34 203 ARG 35 204 LYS 36 205 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 17539 "first WW domain of human YAP" 100.00 40 100.00 100.00 7.02e-18 BMRB 18499 YAPWW1 100.00 36 100.00 100.00 9.65e-18 PDB 1JMQ "Yap65 (L30k Mutant) Ww Domain In Complex With Gtppppytvg Peptide" 100.00 46 97.22 97.22 7.83e-17 PDB 1K5R "Yap65 Ww Domain S24-Amino-Ethylsulfanyl-Acetic Acid Mutant" 97.22 41 97.14 97.14 2.76e-16 PDB 1K9Q "Yap65 Ww Domain Complexed To N-(N-Octyl)-Gpppy-Nh2" 97.22 40 100.00 100.00 5.22e-17 PDB 1K9R "Yap65 Ww Domain Complexed To Acetyl-Plppy" 97.22 40 100.00 100.00 5.22e-17 PDB 2LAX "Structure Of First Ww Domain Of Human Yap In Complex With A Human Smad1 Doubly-Phosphorilated Derived Peptide" 100.00 40 100.00 100.00 7.02e-18 PDB 2LAY "Structure Of The First Ww Domain Of Human Yap In Complex With A Phosphorylated Human Smad1 Derived Peptide" 100.00 36 100.00 100.00 9.65e-18 PDB 2LTW "Yap Ww1 In Complex With A Smad7 Derived Peptide" 100.00 36 100.00 100.00 9.65e-18 PDB 4REX "Crystal Structure Of The First Ww Domain Of Human Yap2 Isoform" 100.00 49 100.00 100.00 7.98e-18 DBJ BAE34009 "unnamed protein product [Mus musculus]" 58.33 244 100.00 100.00 3.11e-05 DBJ BAJ41471 "yes-associated protein beta [Homo sapiens]" 100.00 466 100.00 100.00 1.01e-16 EMBL CAA56672 "YAP65 (Yes-associated protein of 65kDa MW) [Homo sapiens]" 100.00 454 100.00 100.00 9.78e-17 GB EAW67012 "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" 100.00 454 100.00 100.00 9.78e-17 GB EAW67014 "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" 100.00 454 100.00 100.00 9.78e-17 GB EPY79954 "hypothetical protein CB1_000877029 [Camelus ferus]" 61.11 334 100.00 100.00 3.72e-06 REF NP_001269026 "yorkie homolog isoform 6 [Homo sapiens]" 100.00 466 100.00 100.00 1.01e-16 REF NP_001269027 "transcriptional coactivator YAP1 isoform 5 [Homo sapiens]" 100.00 454 100.00 100.00 9.78e-17 REF NP_001269028 "yorkie homolog isoform 7 [Homo sapiens]" 100.00 470 100.00 100.00 1.04e-16 REF NP_006097 "yorkie homolog isoform 2 [Homo sapiens]" 100.00 450 100.00 100.00 9.45e-17 REF XP_002799821 "PREDICTED: 65 kDa Yes-associated protein-like isoform 3 [Macaca mulatta]" 100.00 454 100.00 100.00 9.12e-17 stop_ save_ save_SMAD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Smad1 derived peptide' _Molecular_mass 1056.996 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence STYPHXPTS loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 TYR 4 PRO 5 HIS 6 SEP 7 PRO 8 THR 9 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NEDD4LWW3 human 9606 Eukaryota Metazoa Homo sapiens $SMAD1 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 $NEDD4LWW3 'recombinant technology' . . . . pETM11 $SMAD1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Saveframe_category sample _Sample_type solution _Details 'Unlabeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NEDD4LWW3 1 mM 'natural abundance' $SMAD1 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NEDD4LWW3 1 mM '[U-100% 15N]' $SMAD1 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13C _Saveframe_category sample _Sample_type solution _Details '15N,13C labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NEDD4LWW3 1 mM '[U-100% 13C; U-100% 15N]' $SMAD1 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $H save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 285 . K pH 7 . pH pressure 1 . atm 'ionic strength' 0.420 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . 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-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $H $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human Yap' _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 1 ASP H H 7.991 0.114 1 2 170 1 ASP HA H 4.222 0.000 1 3 170 1 ASP HB2 H 2.513 0.000 2 4 170 1 ASP HB3 H 2.376 0.000 2 5 170 1 ASP CA C 51.651 0.000 1 6 170 1 ASP CB C 37.525 0.000 1 7 170 1 ASP N N 116.906 2.367 1 8 171 2 VAL H H 7.178 0.000 1 9 171 2 VAL HA H 4.021 0.000 1 10 171 2 VAL HB H 1.779 0.000 1 11 171 2 VAL HG1 H 0.776 0.000 2 12 171 2 VAL HG2 H 0.753 0.004 2 13 172 3 PRO HA H 4.134 0.000 1 14 172 3 PRO HB2 H 1.764 0.004 2 15 172 3 PRO HB3 H 1.617 0.004 2 16 172 3 PRO HG2 H 2.099 0.001 2 17 172 3 PRO HD2 H 3.797 0.000 2 18 172 3 PRO HD3 H 3.435 0.000 2 19 172 3 PRO CA C 60.697 0.000 1 20 172 3 PRO CB C 29.940 0.000 1 21 173 4 LEU H H 8.385 0.000 1 22 173 4 LEU HA H 4.008 0.000 1 23 173 4 LEU HB2 H 1.620 0.000 2 24 173 4 LEU HB3 H 1.555 0.000 2 25 173 4 LEU HG H 1.285 0.000 1 26 173 4 LEU HD1 H 0.907 0.001 2 27 173 4 LEU HD2 H 0.667 0.001 2 28 173 4 LEU CA C 50.677 0.000 1 29 173 4 LEU CB C 38.569 0.000 1 30 173 4 LEU N N 121.868 0.000 1 31 174 5 PRO HA H 4.270 0.000 1 32 174 5 PRO HB2 H 1.365 0.000 2 33 174 5 PRO HB3 H 1.292 0.000 2 34 174 5 PRO HG2 H 1.772 0.000 2 35 174 5 PRO HG3 H 1.620 0.000 2 36 174 5 PRO HD2 H 3.147 0.000 2 37 174 5 PRO HD3 H 2.694 0.001 2 38 174 5 PRO CB C 44.125 15.428 1 39 175 6 ALA H H 8.264 0.002 1 40 175 6 ALA HA H 3.986 0.000 1 41 175 6 ALA HB H 1.209 0.000 1 42 175 6 ALA CA C 51.341 0.034 1 43 175 6 ALA CB C 15.435 0.069 1 44 175 6 ALA N N 123.489 0.000 1 45 176 7 GLY H H 8.639 0.002 1 46 176 7 GLY HA2 H 3.389 0.000 2 47 176 7 GLY HA3 H 4.020 0.000 2 48 176 7 GLY CA C 42.648 0.206 1 49 176 7 GLY N N 110.098 0.000 1 50 177 8 TRP H H 7.566 0.003 1 51 177 8 TRP HA H 5.507 0.000 1 52 177 8 TRP HB2 H 3.089 0.001 2 53 177 8 TRP HB3 H 2.862 0.001 2 54 177 8 TRP HD1 H 6.869 0.000 1 55 177 8 TRP HE1 H 10.225 0.000 1 56 177 8 TRP HE3 H 6.651 0.003 1 57 177 8 TRP HZ2 H 7.257 0.000 1 58 177 8 TRP HZ3 H 6.965 0.003 1 59 177 8 TRP HH2 H 7.202 0.003 1 60 177 8 TRP CA C 53.649 0.143 1 61 177 8 TRP CB C 29.715 0.000 1 62 177 8 TRP N N 117.088 0.000 1 63 178 9 GLU H H 9.269 0.000 1 64 178 9 GLU HA H 4.527 0.000 1 65 178 9 GLU HB2 H 1.958 0.000 2 66 178 9 GLU HB3 H 1.855 0.000 2 67 178 9 GLU HG2 H 2.178 0.000 2 68 178 9 GLU HG3 H 2.028 0.000 2 69 178 9 GLU CA C 52.752 0.000 1 70 178 9 GLU CB C 32.709 0.000 1 71 178 9 GLU N N 121.774 0.000 1 72 179 10 MET H H 8.886 0.000 1 73 179 10 MET HA H 4.228 0.000 1 74 179 10 MET HB2 H 1.788 0.085 2 75 179 10 MET HB3 H 1.629 0.059 2 76 179 10 MET HG2 H 2.192 0.000 2 77 179 10 MET CA C 52.513 0.108 1 78 179 10 MET CB C 33.063 0.036 1 79 179 10 MET N N 125.905 0.000 1 80 180 11 ALA H H 8.269 0.001 1 81 180 11 ALA HA H 4.150 0.000 1 82 180 11 ALA HB H 0.336 0.000 1 83 180 11 ALA CA C 48.066 0.065 1 84 180 11 ALA CB C 19.591 0.102 1 85 180 11 ALA N N 130.249 0.000 1 86 181 12 LYS H H 7.941 0.000 1 87 181 12 LYS HA H 5.245 0.007 1 88 181 12 LYS HB2 H 1.344 0.006 2 89 181 12 LYS HB3 H 1.367 0.000 2 90 181 12 LYS HG2 H 1.424 0.009 2 91 181 12 LYS HG3 H 0.961 0.000 2 92 181 12 LYS HD2 H 1.089 0.000 2 93 181 12 LYS HD3 H 0.963 0.003 2 94 181 12 LYS HE2 H 2.641 0.000 2 95 181 12 LYS CA C 51.873 0.163 1 96 181 12 LYS CB C 34.238 0.032 1 97 181 12 LYS N N 115.539 0.000 1 98 182 13 THR H H 9.140 0.000 1 99 182 13 THR HA H 4.232 0.000 1 100 182 13 THR HG1 H 4.762 0.000 1 101 182 13 THR HG2 H 1.345 0.000 1 102 182 13 THR CA C 58.608 0.000 1 103 182 13 THR CB C 69.085 0.000 1 104 182 13 THR N N 113.631 0.000 1 105 183 14 SER H H 8.473 0.000 1 106 183 14 SER HA H 4.065 0.000 1 107 183 14 SER HB2 H 3.864 0.000 2 108 183 14 SER HB3 H 3.803 0.000 2 109 183 14 SER CA C 55.875 0.000 1 110 183 14 SER CB C 61.537 0.000 1 111 184 15 SER H H 8.219 0.000 1 112 184 15 SER HA H 4.405 0.000 1 113 184 15 SER HB2 H 3.896 0.001 2 114 184 15 SER HB3 H 3.654 0.002 2 115 184 15 SER CA C 55.972 0.097 1 116 184 15 SER CB C 61.114 0.032 1 117 184 15 SER N N 117.908 0.000 1 118 185 16 GLY H H 7.972 0.000 1 119 185 16 GLY HA2 H 3.382 0.000 2 120 185 16 GLY HA3 H 4.104 0.008 2 121 185 16 GLY CA C 42.827 0.097 1 122 185 16 GLY N N 110.557 0.000 1 123 186 17 GLN H H 7.394 0.000 1 124 186 17 GLN HA H 4.221 0.000 1 125 186 17 GLN HB2 H 2.093 0.001 2 126 186 17 GLN HB3 H 2.049 0.000 2 127 186 17 GLN HG2 H 2.191 0.000 2 128 186 17 GLN HG3 H 2.123 0.000 2 129 186 17 GLN HE21 H 7.299 0.000 2 130 186 17 GLN HE22 H 6.446 0.000 2 131 186 17 GLN CA C 53.435 0.163 1 132 186 17 GLN CB C 26.429 0.163 1 133 186 17 GLN N N 120.665 0.000 1 134 187 18 ARG H H 8.807 0.000 1 135 187 18 ARG HA H 4.239 0.002 1 136 187 18 ARG HB2 H 1.613 0.004 2 137 187 18 ARG HB3 H 1.536 0.062 2 138 187 18 ARG HG2 H 1.463 0.009 2 139 187 18 ARG HG3 H 1.224 0.000 2 140 187 18 ARG CA C 53.858 0.000 1 141 187 18 ARG CB C 28.804 0.000 1 142 187 18 ARG N N 126.673 0.000 1 143 188 19 TYR H H 8.616 0.004 1 144 188 19 TYR HA H 4.467 0.000 1 145 188 19 TYR HB2 H 2.424 0.005 2 146 188 19 TYR HB3 H 2.152 0.003 2 147 188 19 TYR HD2 H 6.513 0.000 3 148 188 19 TYR HE2 H 6.102 0.003 3 149 188 19 TYR CA C 53.305 0.097 1 150 188 19 TYR CB C 37.297 0.097 1 151 188 19 TYR N N 120.212 0.000 1 152 189 20 PHE H H 8.851 0.001 1 153 189 20 PHE HA H 5.102 0.000 1 154 189 20 PHE HB2 H 2.975 0.000 2 155 189 20 PHE HB3 H 2.849 0.002 2 156 189 20 PHE HD2 H 6.799 0.000 3 157 189 20 PHE HE2 H 7.005 0.001 3 158 189 20 PHE HZ H 7.203 0.002 1 159 189 20 PHE CA C 54.899 0.065 1 160 189 20 PHE CB C 39.216 0.000 1 161 189 20 PHE N N 115.961 0.000 1 162 190 21 LEU H H 9.285 0.002 1 163 190 21 LEU HA H 4.531 0.000 1 164 190 21 LEU HB2 H 1.082 0.000 2 165 190 21 LEU HB3 H 1.055 0.000 2 166 190 21 LEU HG H 0.885 0.000 1 167 190 21 LEU HD1 H 0.495 0.000 2 168 190 21 LEU HD2 H 0.391 0.000 2 169 190 21 LEU CA C 58.153 0.000 1 170 190 21 LEU CB C 39.802 0.000 1 171 190 21 LEU N N 123.131 0.000 1 172 191 22 ASN H H 8.273 0.000 1 173 191 22 ASN HA H 3.691 0.000 1 174 191 22 ASN HB2 H 2.361 0.000 2 175 191 22 ASN HB3 H 0.019 0.000 2 176 191 22 ASN HD21 H 6.436 0.000 2 177 191 22 ASN HD22 H 5.636 0.000 2 178 191 22 ASN N N 124.516 0.000 1 179 192 23 HIS H H 8.502 0.000 1 180 192 23 HIS HA H 4.076 0.000 1 181 192 23 HIS HB2 H 2.859 0.000 2 182 192 23 HIS HD1 H 6.592 0.000 1 183 192 23 HIS HE1 H 7.525 0.000 1 184 193 24 ILE H H 8.024 0.000 1 185 193 24 ILE HA H 3.611 0.000 1 186 193 24 ILE HB H 1.780 0.000 1 187 193 24 ILE HG2 H 1.303 0.000 1 188 193 24 ILE HG2 H 0.969 0.000 1 189 193 24 ILE HG2 H 0.627 0.000 1 190 193 24 ILE HD1 H 0.965 0.000 1 191 193 24 ILE CA C 60.821 0.000 1 192 193 24 ILE CB C 34.205 0.000 1 193 194 25 ASP H H 6.873 0.000 1 194 194 25 ASP HA H 4.352 0.000 1 195 194 25 ASP HB2 H 2.345 0.005 2 196 194 25 ASP HB3 H 2.188 0.004 2 197 194 25 ASP CA C 50.507 0.162 1 198 194 25 ASP CB C 38.760 0.066 1 199 194 25 ASP N N 116.653 0.000 1 200 195 26 GLN H H 7.575 0.000 1 201 195 26 GLN HA H 3.620 0.001 1 202 195 26 GLN HB2 H 1.985 0.004 2 203 195 26 GLN HG2 H 2.078 0.000 2 204 195 26 GLN HE21 H 7.380 0.000 2 205 195 26 GLN HE22 H 6.671 0.000 2 206 195 26 GLN CA C 53.955 0.163 1 207 195 26 GLN CB C 21.841 0.260 1 208 195 26 GLN N N 115.219 0.000 1 209 196 27 THR H H 7.632 0.003 1 210 196 27 THR HA H 4.413 0.003 1 211 196 27 THR HB H 3.930 0.001 1 212 196 27 THR HG2 H 0.865 0.003 1 213 196 27 THR CA C 56.981 0.000 1 214 196 27 THR CB C 70.290 0.032 1 215 196 27 THR N N 108.818 0.000 1 216 197 28 THR H H 8.056 0.000 1 217 197 28 THR HA H 5.298 0.000 1 218 197 28 THR HB H 3.747 0.000 1 219 197 28 THR HG2 H 0.897 0.000 1 220 197 28 THR CA C 56.851 0.000 1 221 197 28 THR CB C 70.029 0.163 1 222 197 28 THR N N 108.934 0.000 1 223 198 29 THR H H 9.007 0.000 1 224 198 29 THR HA H 4.633 0.000 1 225 198 29 THR HB H 4.528 0.000 1 226 198 29 THR HG2 H 1.361 0.000 1 227 198 29 THR CA C 56.981 0.130 1 228 198 29 THR CB C 66.514 0.032 1 229 198 29 THR N N 113.003 0.000 1 230 199 30 TRP H H 8.685 0.000 1 231 199 30 TRP HA H 4.886 0.000 1 232 199 30 TRP HB2 H 3.476 0.000 2 233 199 30 TRP HB3 H 2.987 0.000 2 234 199 30 TRP HD1 H 7.185 0.008 1 235 199 30 TRP HE1 H 10.046 0.000 1 236 199 30 TRP HE3 H 7.953 0.000 1 237 199 30 TRP HZ2 H 7.146 0.000 1 238 199 30 TRP HZ3 H 6.664 0.000 1 239 199 30 TRP HH2 H 6.796 0.000 1 240 199 30 TRP CA C 55.485 0.000 1 241 199 30 TRP CB C 28.902 0.033 1 242 199 30 TRP N N 125.589 0.000 1 243 200 31 GLN H H 8.453 0.000 1 244 200 31 GLN HA H 4.017 0.000 1 245 200 31 GLN HB2 H 1.893 0.000 2 246 200 31 GLN HB3 H 1.813 0.000 2 247 200 31 GLN HG2 H 2.064 0.000 2 248 200 31 GLN HG3 H 1.954 0.000 2 249 200 31 GLN HE21 H 7.004 0.000 2 250 200 31 GLN HE22 H 6.802 0.000 2 251 200 31 GLN CB C 40.452 13.406 1 252 200 31 GLN N N 119.992 0.000 1 253 201 32 ASP H H 8.417 0.000 1 254 201 32 ASP HA H 2.364 0.000 1 255 201 32 ASP HB2 H 2.061 0.000 2 256 201 32 ASP HB3 H 1.963 0.000 2 257 201 32 ASP CA C 51.320 0.000 1 258 201 32 ASP CB C 35.897 0.000 1 259 201 32 ASP N N 119.992 0.000 1 260 202 33 PRO HA H 3.786 0.003 1 261 202 33 PRO HB2 H 0.335 0.007 2 262 202 33 PRO HB3 H 0.124 0.000 2 263 202 33 PRO HG2 H 0.647 0.000 2 264 202 33 PRO HG3 H 0.583 0.001 2 265 202 33 PRO HD2 H 2.372 0.000 2 266 202 33 PRO HD3 H 2.249 0.000 2 267 202 33 PRO CA C 59.975 0.000 1 268 202 33 PRO CB C 30.106 0.000 1 269 203 34 ARG H H 8.351 0.000 1 270 203 34 ARG HA H 3.718 0.000 1 271 203 34 ARG HB2 H 1.614 0.002 2 272 203 34 ARG HB3 H 1.553 0.000 2 273 203 34 ARG HG2 H 1.473 0.000 2 274 203 34 ARG HG3 H 0.971 0.000 2 275 203 34 ARG HD2 H 2.764 0.004 2 276 203 34 ARG HD3 H 2.478 0.005 2 277 203 34 ARG HE H 8.739 0.000 1 278 203 34 ARG CA C 53.337 0.000 1 279 203 34 ARG CB C 26.592 0.000 1 280 203 34 ARG N N 124.821 0.000 1 281 204 35 LYS H H 6.954 0.000 1 282 204 35 LYS HA H 3.735 0.000 1 283 204 35 LYS HB2 H 1.535 0.000 2 284 204 35 LYS HG2 H 1.370 0.000 2 285 204 35 LYS HD2 H 1.065 0.000 2 286 204 35 LYS CA C 55.420 0.000 1 287 204 35 LYS CB C 29.780 0.000 1 288 205 36 ALA H H 7.594 0.000 1 289 205 36 ALA HA H 3.762 0.000 1 290 205 36 ALA HB H 0.487 0.000 1 291 205 36 ALA CA C 50.799 0.130 1 292 205 36 ALA CB C 16.180 0.000 1 293 205 36 ALA N N 122.425 0.000 1 stop_ save_