data_17539 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of first WW domain of human YAP in complex with a human Smad1 doubly-phosphorylated derived peptide. ; _BMRB_accession_number 17539 _BMRB_flat_file_name bmr17539.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 first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated 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" 201 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17538 'second WW domain from human YAP in complex with a human Smad1 derived peptide' 17540 'first domain of human Yap in complex with a human Smad1 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 'first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'first WW domain of human YAP' $NEDD4LWW3 'Smad1 doubly-phosphorilated derived peptide' $SMAD3 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 'first WW domain of human YAP' _Molecular_mass 4151.635 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GAMEDVPLPAGWEMAKTSSG QRYFLNHIDQTTTWQDPRKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 166 GLY 2 167 ALA 3 168 MET 4 169 GLU 5 170 ASP 6 171 VAL 7 172 PRO 8 173 LEU 9 174 PRO 10 175 ALA 11 176 GLY 12 177 TRP 13 178 GLU 14 179 MET 15 180 ALA 16 181 LYS 17 182 THR 18 183 SER 19 184 SER 20 185 GLY 21 186 GLN 22 187 ARG 23 188 TYR 24 189 PHE 25 190 LEU 26 191 ASN 27 192 HIS 28 193 ILE 29 194 ASP 30 195 GLN 31 196 THR 32 197 THR 33 198 THR 34 199 TRP 35 200 GLN 36 201 ASP 37 202 PRO 38 203 ARG 39 204 LYS 40 205 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 17540 "human Yap" 90.00 36 100.00 100.00 7.80e-18 BMRB 18499 YAPWW1 90.00 36 100.00 100.00 7.80e-18 PDB 1K9Q "Yap65 Ww Domain Complexed To N-(N-Octyl)-Gpppy-Nh2" 90.00 40 97.22 100.00 2.60e-17 PDB 1K9R "Yap65 Ww Domain Complexed To Acetyl-Plppy" 90.00 40 97.22 100.00 2.60e-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 6.08e-21 PDB 2LAY "Structure Of The First Ww Domain Of Human Yap In Complex With A Phosphorylated Human Smad1 Derived Peptide" 90.00 36 100.00 100.00 7.80e-18 PDB 2LTW "Yap Ww1 In Complex With A Smad7 Derived Peptide" 90.00 36 100.00 100.00 7.80e-18 PDB 4REX "Crystal Structure Of The First Ww Domain Of Human Yap2 Isoform" 92.50 49 97.30 100.00 4.57e-18 DBJ BAJ41471 "yes-associated protein beta [Homo sapiens]" 92.50 466 97.30 100.00 6.13e-17 EMBL CAA56672 "YAP65 (Yes-associated protein of 65kDa MW) [Homo sapiens]" 92.50 454 97.30 100.00 6.71e-17 GB EAW67012 "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" 92.50 454 97.30 100.00 6.71e-17 GB EAW67014 "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" 92.50 454 97.30 100.00 6.71e-17 REF NP_001269026 "yorkie homolog isoform 6 [Homo sapiens]" 92.50 466 97.30 100.00 6.13e-17 REF NP_001269027 "transcriptional coactivator YAP1 isoform 5 [Homo sapiens]" 92.50 454 97.30 100.00 6.71e-17 REF NP_001269028 "yorkie homolog isoform 7 [Homo sapiens]" 92.50 470 97.30 100.00 6.13e-17 REF NP_006097 "yorkie homolog isoform 2 [Homo sapiens]" 92.50 450 97.30 100.00 5.98e-17 REF XP_002799821 "PREDICTED: 65 kDa Yes-associated protein-like isoform 3 [Macaca mulatta]" 92.50 454 97.30 100.00 6.32e-17 stop_ save_ save_SMAD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Smad1 doubly-phosphorilated derived peptide' _Molecular_mass 1136.976 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence SXYPHXPTS loop_ _Residue_seq_code _Residue_label 1 SER 2 TPO 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_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code . _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Apr 13 15:31:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code . _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Apr 13 15:33:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ 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 $SMAD3 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 $SMAD3 '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' $SMAD3 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]' $SMAD3 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]' $SMAD3 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 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 'first WW domain of 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 5 ASP H H 7.934 0.000 1 2 170 5 ASP HA H 4.222 0.000 1 3 170 5 ASP HB2 H 2.513 0.000 2 4 170 5 ASP HB3 H 2.376 0.000 2 5 171 6 VAL H H 7.178 0.000 1 6 171 6 VAL HA H 4.021 0.000 1 7 171 6 VAL HB H 1.779 0.000 1 8 171 6 VAL HG1 H 0.776 0.000 2 9 171 6 VAL HG2 H 0.753 0.004 2 10 172 7 PRO HA H 4.134 0.000 1 11 172 7 PRO HB2 H 1.764 0.004 2 12 172 7 PRO HB3 H 1.617 0.004 2 13 172 7 PRO HG2 H 2.099 0.001 2 14 172 7 PRO HD2 H 3.797 0.000 2 15 172 7 PRO HD3 H 3.435 0.000 2 16 173 8 LEU H H 8.380 0.000 1 17 173 8 LEU HA H 4.008 0.000 1 18 173 8 LEU HB2 H 1.620 0.000 2 19 173 8 LEU HB3 H 1.555 0.000 2 20 173 8 LEU HG H 1.285 0.000 1 21 173 8 LEU HD1 H 0.907 0.001 2 22 173 8 LEU HD2 H 0.667 0.001 2 23 174 9 PRO HA H 4.270 0.000 1 24 174 9 PRO HB2 H 1.365 0.000 2 25 174 9 PRO HB3 H 1.292 0.000 2 26 174 9 PRO HG2 H 1.772 0.000 2 27 174 9 PRO HG3 H 1.620 0.000 2 28 174 9 PRO HD2 H 3.147 0.000 2 29 174 9 PRO HD3 H 2.694 0.001 2 30 175 10 ALA H H 8.264 0.000 1 31 175 10 ALA HA H 3.986 0.000 1 32 175 10 ALA HB H 1.209 0.000 1 33 176 11 GLY H H 8.592 0.000 1 34 176 11 GLY HA2 H 3.389 0.000 2 35 177 12 TRP H H 7.519 0.000 1 36 177 12 TRP HA H 5.507 0.000 1 37 177 12 TRP HB2 H 3.089 0.001 2 38 177 12 TRP HB3 H 2.862 0.001 2 39 177 12 TRP HD1 H 6.869 0.000 1 40 177 12 TRP HE1 H 10.225 0.000 1 41 177 12 TRP HE3 H 6.651 0.003 1 42 177 12 TRP HZ2 H 7.257 0.000 1 43 177 12 TRP HZ3 H 6.965 0.003 1 44 177 12 TRP HH2 H 7.202 0.003 1 45 178 13 GLU H H 9.269 0.000 1 46 178 13 GLU HA H 4.527 0.000 1 47 178 13 GLU HB2 H 1.958 0.000 2 48 178 13 GLU HB3 H 1.855 0.000 2 49 178 13 GLU HG2 H 2.178 0.000 2 50 178 13 GLU HG3 H 2.028 0.000 2 51 179 14 MET H H 8.833 0.000 1 52 179 14 MET HA H 4.228 0.000 1 53 179 14 MET HB2 H 1.788 0.085 2 54 179 14 MET HB3 H 1.629 0.059 2 55 179 14 MET HG2 H 2.192 0.000 2 56 180 15 ALA H H 8.195 0.000 1 57 180 15 ALA HA H 4.150 0.000 1 58 180 15 ALA HB H 0.336 0.000 1 59 181 16 LYS H H 7.878 0.000 1 60 181 16 LYS HA H 5.245 0.007 1 61 181 16 LYS HB2 H 1.344 0.006 2 62 181 16 LYS HB3 H 1.367 0.000 2 63 181 16 LYS HG2 H 1.424 0.009 2 64 181 16 LYS HG3 H 0.961 0.000 2 65 181 16 LYS HD2 H 1.089 0.000 2 66 181 16 LYS HD3 H 0.963 0.003 2 67 181 16 LYS HE2 H 2.641 0.000 2 68 182 17 THR H H 9.008 0.000 1 69 182 17 THR HA H 4.232 0.000 1 70 182 17 THR HG1 H 4.762 0.000 1 71 182 17 THR HG2 H 1.345 0.000 1 72 183 18 SER H H 8.473 0.000 1 73 183 18 SER HA H 4.065 0.000 1 74 183 18 SER HB2 H 3.864 0.000 2 75 183 18 SER HB3 H 3.803 0.000 2 76 184 19 SER H H 7.975 0.000 1 77 184 19 SER HA H 4.405 0.000 1 78 184 19 SER HB2 H 3.896 0.001 2 79 184 19 SER HB3 H 3.654 0.002 2 80 185 20 GLY H H 7.972 0.000 1 81 185 20 GLY HA2 H 3.382 0.000 2 82 186 21 GLN H H 7.379 0.000 1 83 186 21 GLN HA H 4.221 0.000 1 84 186 21 GLN HB2 H 2.093 0.001 2 85 186 21 GLN HB3 H 2.049 0.000 2 86 186 21 GLN HG2 H 2.191 0.000 2 87 186 21 GLN HG3 H 2.123 0.000 2 88 186 21 GLN HE21 H 7.299 0.000 2 89 186 21 GLN HE22 H 6.446 0.000 2 90 187 22 ARG H H 8.775 0.000 1 91 187 22 ARG HA H 4.239 0.002 1 92 187 22 ARG HB2 H 1.613 0.004 2 93 187 22 ARG HB3 H 1.536 0.062 2 94 187 22 ARG HG2 H 1.463 0.009 2 95 187 22 ARG HG3 H 1.224 0.000 2 96 188 23 TYR H H 8.452 0.000 1 97 188 23 TYR HA H 4.467 0.000 1 98 188 23 TYR HB2 H 2.424 0.005 2 99 188 23 TYR HB3 H 2.152 0.003 2 100 188 23 TYR HD1 H 6.513 0.000 3 101 188 23 TYR HE1 H 6.102 0.003 3 102 189 24 PHE H H 8.695 0.000 1 103 189 24 PHE HA H 5.102 0.000 1 104 189 24 PHE HB2 H 2.975 0.000 2 105 189 24 PHE HB3 H 2.849 0.002 2 106 189 24 PHE HD1 H 6.799 0.000 3 107 189 24 PHE HE1 H 7.005 0.001 3 108 189 24 PHE HZ H 7.203 0.002 1 109 190 25 LEU H H 9.185 0.001 1 110 190 25 LEU HA H 4.531 0.000 1 111 190 25 LEU HB2 H 1.082 0.000 2 112 190 25 LEU HB3 H 1.055 0.000 2 113 190 25 LEU HG H 0.885 0.000 1 114 190 25 LEU HD1 H 0.495 0.000 2 115 190 25 LEU HD2 H 0.391 0.000 2 116 191 26 ASN H H 8.135 0.000 1 117 191 26 ASN HA H 3.691 0.000 1 118 191 26 ASN HB2 H 2.361 0.000 2 119 191 26 ASN HB3 H 0.019 0.000 2 120 191 26 ASN HD21 H 6.436 0.000 2 121 191 26 ASN HD22 H 5.636 0.000 2 122 192 27 HIS H H 8.502 0.000 1 123 192 27 HIS HA H 4.076 0.000 1 124 192 27 HIS HB2 H 2.859 0.000 2 125 192 27 HIS HD1 H 6.592 0.000 1 126 192 27 HIS HE1 H 7.525 0.000 1 127 193 28 ILE H H 8.024 0.000 1 128 193 28 ILE HA H 3.611 0.000 1 129 193 28 ILE HB H 1.780 0.000 1 130 193 28 ILE HG2 H 1.303 0.000 1 131 193 28 ILE HG2 H 0.627 0.000 1 132 193 28 ILE HG2 H 0.969 0.000 1 133 193 28 ILE HD1 H 0.965 0.000 1 134 194 29 ASP H H 6.873 0.000 1 135 194 29 ASP HA H 4.352 0.000 1 136 194 29 ASP HB2 H 2.345 0.005 2 137 194 29 ASP HB3 H 2.188 0.004 2 138 195 30 GLN H H 7.575 0.000 1 139 195 30 GLN HA H 3.620 0.001 1 140 195 30 GLN HB2 H 1.985 0.004 2 141 195 30 GLN HG2 H 2.078 0.000 2 142 195 30 GLN HE21 H 7.380 0.000 2 143 195 30 GLN HE22 H 6.671 0.000 2 144 196 31 THR H H 7.632 0.003 1 145 196 31 THR HA H 4.413 0.003 1 146 196 31 THR HB H 3.930 0.001 1 147 196 31 THR HG2 H 0.865 0.003 1 148 197 32 THR H H 8.056 0.000 1 149 197 32 THR HA H 5.298 0.000 1 150 197 32 THR HB H 3.747 0.000 1 151 197 32 THR HG2 H 0.897 0.000 1 152 198 33 THR H H 9.007 0.000 1 153 198 33 THR HA H 4.633 0.000 1 154 198 33 THR HB H 4.528 0.000 1 155 198 33 THR HG2 H 1.361 0.000 1 156 199 34 TRP H H 8.518 0.000 1 157 199 34 TRP HA H 4.886 0.000 1 158 199 34 TRP HB2 H 3.476 0.000 2 159 199 34 TRP HB3 H 2.987 0.000 2 160 199 34 TRP HD1 H 7.185 0.008 1 161 199 34 TRP HE1 H 10.046 0.000 1 162 199 34 TRP HE3 H 7.953 0.000 1 163 199 34 TRP HZ2 H 7.146 0.000 1 164 199 34 TRP HZ3 H 6.664 0.000 1 165 199 34 TRP HH2 H 6.796 0.000 1 166 200 35 GLN H H 8.453 0.000 1 167 200 35 GLN HA H 4.017 0.000 1 168 200 35 GLN HB2 H 1.893 0.000 2 169 200 35 GLN HB3 H 1.813 0.000 2 170 200 35 GLN HG2 H 2.064 0.000 2 171 200 35 GLN HG3 H 1.954 0.000 2 172 200 35 GLN HE21 H 7.004 0.000 2 173 200 35 GLN HE22 H 6.802 0.000 2 174 201 36 ASP H H 8.083 0.000 1 175 201 36 ASP HA H 2.364 0.000 1 176 201 36 ASP HB2 H 2.061 0.000 2 177 201 36 ASP HB3 H 1.963 0.000 2 178 202 37 PRO HA H 3.786 0.003 1 179 202 37 PRO HB2 H 0.335 0.007 2 180 202 37 PRO HB3 H 0.124 0.000 2 181 202 37 PRO HG2 H 0.647 0.000 2 182 202 37 PRO HG3 H 0.583 0.001 2 183 202 37 PRO HD2 H 2.372 0.000 2 184 202 37 PRO HD3 H 2.249 0.000 2 185 203 38 ARG H H 8.145 0.000 1 186 203 38 ARG HA H 3.718 0.000 1 187 203 38 ARG HB2 H 1.614 0.002 2 188 203 38 ARG HB3 H 1.553 0.000 2 189 203 38 ARG HG2 H 1.473 0.000 2 190 203 38 ARG HG3 H 0.971 0.000 2 191 203 38 ARG HD2 H 2.764 0.004 2 192 203 38 ARG HD3 H 2.478 0.005 2 193 203 38 ARG HE H 8.739 0.000 1 194 204 39 LYS H H 6.954 0.000 1 195 204 39 LYS HA H 3.735 0.000 1 196 204 39 LYS HB2 H 1.535 0.000 2 197 204 39 LYS HG2 H 1.370 0.000 2 198 204 39 LYS HD2 H 1.065 0.000 2 199 205 40 ALA H H 6.940 0.000 1 200 205 40 ALA HA H 3.762 0.000 1 201 205 40 ALA HB H 0.487 0.000 1 stop_ save_