data_5964 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the C-terminal headpiece subdomains of human villin and advillin, evaluation of headpiece F-actin binding requirements ; _BMRB_accession_number 5964 _BMRB_flat_file_name bmr5964.str _Entry_type original _Submission_date 2003-10-06 _Accession_date 2003-10-06 _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 Vermeulen Wim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ loop_ _Related_BMRB_accession_number _Relationship 5965 'human villin HP35 W64A mutant' 5966 'human advillin HP36' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the C-terminal headpiece subdomains of human villin and advillin, evaluation of headpiece F-actin-binding requirements ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15096633 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vermeulen Wim . . 2 Vanhaesebrouck P. . . 3 'Van Troys' M. . . 4 Verschueren M. . . 5 Fant F. . . 6 Goethals M. . . 7 Ampe C. . . 8 Martins J.C. . . 9 Borremans F.A. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 13 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1276 _Page_last 1287 _Year 2004 _Details . loop_ _Keyword 'headpiece subdomain' villin advillin 'NMR structure' 'actin binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_HP _Saveframe_category molecular_system _Mol_system_name 'headpiece subdomain' _Abbreviation_common HP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human villin HP35' $HVcHP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HVcHP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human villin C-terminal headpiece' _Abbreviation_common HVcHP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; XLSIEDFTQAFGMTPAAFSA LPRWKQQNLKKEKGLF ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 LEU 3 SER 4 ILE 5 GLU 6 ASP 7 PHE 8 THR 9 GLN 10 ALA 11 PHE 12 GLY 13 MET 14 THR 15 PRO 16 ALA 17 ALA 18 PHE 19 SER 20 ALA 21 LEU 22 PRO 23 ARG 24 TRP 25 LYS 26 GLN 27 GLN 28 ASN 29 LEU 30 LYS 31 LYS 32 GLU 33 LYS 34 GLY 35 LEU 36 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5965 HVcHP_W64A 97.14 35 97.06 97.06 1.04e-13 PDB 1UNC "Solution Structure Of The Human Villin C-Terminal Headpiece Subdomain" 97.14 36 100.00 100.00 4.40e-15 DBJ BAD97118 "villin 1 variant [Homo sapiens]" 97.14 827 100.00 100.00 2.20e-13 DBJ BAG36454 "unnamed protein product [Homo sapiens]" 97.14 827 100.00 100.00 2.20e-13 DBJ BAG62590 "unnamed protein product [Homo sapiens]" 97.14 516 100.00 100.00 2.24e-13 EMBL CAA28355 "villin C-terminus [Homo sapiens]" 97.14 110 100.00 100.00 7.93e-15 EMBL CAA31386 "unnamed protein product [Homo sapiens]" 97.14 827 100.00 100.00 2.15e-13 GB AAY14886 "unknown [Homo sapiens]" 97.14 37 100.00 100.00 3.87e-15 GB EAW70620 "villin 1, isoform CRA_b [Homo sapiens]" 97.14 827 100.00 100.00 2.15e-13 GB EHH21671 "hypothetical protein EGK_04794 [Macaca mulatta]" 97.14 827 100.00 100.00 2.24e-13 GB EHH55165 "hypothetical protein EGM_04317 [Macaca fascicularis]" 97.14 827 100.00 100.00 2.26e-13 REF NP_009058 "villin-1 [Homo sapiens]" 97.14 827 100.00 100.00 2.15e-13 REF XP_001090524 "PREDICTED: villin-1 isoform 1 [Macaca mulatta]" 97.14 827 100.00 100.00 2.24e-13 REF XP_001157250 "PREDICTED: villin-1 [Pan troglodytes]" 97.14 827 100.00 100.00 2.17e-13 REF XP_002812896 "PREDICTED: villin-1 [Pongo abelii]" 97.14 827 100.00 100.00 2.28e-13 REF XP_003272406 "PREDICTED: villin-1 isoform 1 [Nomascus leucogenys]" 97.14 827 97.06 100.00 5.78e-13 SP P09327 "RecName: Full=Villin-1 [Homo sapiens]" 97.14 827 100.00 100.00 2.15e-13 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 11:53:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HVcHP 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 $HVcHP 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HVcHP 2.0 mM 1.8 2.2 . stop_ save_ ############################ # Computer software used # ############################ save_Pronto _Saveframe_category software _Name Pronto _Version 19990506 loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $sample_1 save_ save_1H-1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.2 0.05 n/a temperature 294 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label dioxane H 1 methylene 0.00 3.75 internal direct cylindrical internal parallel $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'human villin HP35' _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 . 1 ACE H2 H 1.97 0.02 1 2 . 2 LEU H H 8.26 0.02 1 3 . 2 LEU HA H 4.50 0.02 1 4 . 2 LEU HB3 H 1.63 0.02 2 5 . 2 LEU HB2 H 1.71 0.02 2 6 . 2 LEU HG H 1.76 0.02 1 7 . 2 LEU HD1 H 0.90 0.02 1 8 . 2 LEU HD2 H 0.90 0.02 1 9 . 3 SER H H 8.99 0.02 1 10 . 3 SER HA H 4.53 0.02 1 11 . 3 SER HB3 H 4.06 0.02 1 12 . 3 SER HB2 H 4.26 0.02 1 13 . 4 ILE H H 8.73 0.02 1 14 . 4 ILE HA H 3.87 0.02 1 15 . 4 ILE HB H 1.88 0.02 1 16 . 4 ILE HG13 H 1.19 0.02 2 17 . 4 ILE HG12 H 1.69 0.02 2 18 . 4 ILE HG2 H 0.93 0.02 4 19 . 4 ILE HD1 H 0.93 0.02 4 20 . 5 GLU H H 8.83 0.02 1 21 . 5 GLU HA H 4.15 0.02 1 22 . 5 GLU HB3 H 2.01 0.02 2 23 . 5 GLU HB2 H 2.06 0.02 2 24 . 5 GLU HG3 H 2.36 0.02 2 25 . 5 GLU HG2 H 2.46 0.02 2 26 . 6 ASP H H 8.14 0.02 1 27 . 6 ASP HA H 4.49 0.02 1 28 . 6 ASP HB3 H 2.87 0.02 1 29 . 6 ASP HB2 H 2.71 0.02 1 30 . 7 PHE H H 8.93 0.02 1 31 . 7 PHE HA H 4.01 0.02 1 32 . 7 PHE HB3 H 3.25 0.02 1 33 . 7 PHE HB2 H 3.07 0.02 1 34 . 7 PHE HD2 H 7.16 0.02 3 35 . 7 PHE HE2 H 6.60 0.02 3 36 . 7 PHE HZ H 5.81 0.02 1 37 . 8 THR H H 8.49 0.02 1 38 . 8 THR HA H 4.35 0.02 1 39 . 8 THR HB H 4.26 0.02 1 40 . 8 THR HG2 H 1.11 0.02 1 41 . 9 GLN H H 7.97 0.02 1 42 . 9 GLN HA H 4.03 0.02 1 43 . 9 GLN HB3 H 2.11 0.02 1 44 . 9 GLN HB2 H 2.11 0.02 1 45 . 9 GLN HG3 H 2.38 0.02 2 46 . 9 GLN HG2 H 2.45 0.02 2 47 . 9 GLN HE22 H 6.83 0.02 1 48 . 9 GLN HE21 H 7.49 0.02 1 49 . 10 ALA H H 7.79 0.02 1 50 . 10 ALA HA H 3.98 0.02 1 51 . 10 ALA HB H 0.96 0.02 1 52 . 11 PHE H H 8.34 0.02 1 53 . 11 PHE HA H 4.33 0.02 1 54 . 11 PHE HB3 H 2.49 0.02 1 55 . 11 PHE HB2 H 2.95 0.02 1 56 . 11 PHE HD2 H 6.45 0.02 3 57 . 11 PHE HE2 H 6.66 0.02 3 58 . 11 PHE HZ H 6.80 0.02 1 59 . 12 GLY H H 8.12 0.02 1 60 . 12 GLY HA3 H 2.93 0.02 2 61 . 12 GLY HA2 H 4.04 0.02 2 62 . 13 MET H H 7.69 0.02 1 63 . 13 MET HA H 4.85 0.02 1 64 . 13 MET HB3 H 2.12 0.02 2 65 . 13 MET HB2 H 2.40 0.02 2 66 . 13 MET HG3 H 2.71 0.02 1 67 . 13 MET HG2 H 2.71 0.02 1 68 . 13 MET HE H 2.16 0.02 1 69 . 14 THR H H 8.28 0.02 1 70 . 14 THR HA H 4.70 0.02 1 71 . 14 THR HB H 4.71 0.02 1 72 . 14 THR HG2 H 1.39 0.02 1 73 . 15 PRO HA H 3.67 0.02 1 74 . 15 PRO HB3 H 1.69 0.02 1 75 . 15 PRO HB2 H 1.69 0.02 1 76 . 15 PRO HG3 H 1.11 0.02 1 77 . 15 PRO HG2 H 1.92 0.02 1 78 . 15 PRO HD3 H 3.68 0.02 1 79 . 15 PRO HD2 H 3.89 0.02 1 80 . 16 ALA H H 8.31 0.02 1 81 . 16 ALA HA H 4.03 0.02 1 82 . 16 ALA HB H 1.35 0.02 1 83 . 17 ALA H H 7.91 0.02 1 84 . 17 ALA HA H 4.06 0.02 1 85 . 17 ALA HB H 1.52 0.02 1 86 . 18 PHE H H 8.52 0.02 1 87 . 18 PHE HA H 4.20 0.02 1 88 . 18 PHE HB3 H 3.17 0.02 1 89 . 18 PHE HB2 H 3.02 0.02 1 90 . 18 PHE HD2 H 7.11 0.02 3 91 . 18 PHE HE2 H 7.07 0.02 3 92 . 18 PHE HZ H 7.07 0.02 1 93 . 19 SER H H 8.24 0.02 1 94 . 19 SER HA H 3.99 0.02 1 95 . 19 SER HB3 H 3.94 0.02 1 96 . 19 SER HB2 H 3.94 0.02 1 97 . 20 ALA H H 7.14 0.02 1 98 . 20 ALA HA H 4.30 0.02 1 99 . 20 ALA HB H 1.41 0.02 1 100 . 21 LEU H H 7.29 0.02 1 101 . 21 LEU HA H 4.30 0.02 1 102 . 21 LEU HB3 H 0.89 0.02 1 103 . 21 LEU HB2 H 1.61 0.02 1 104 . 21 LEU HG H 1.94 0.02 1 105 . 21 LEU HD1 H 0.57 0.02 1 106 . 21 LEU HD2 H 0.74 0.02 1 107 . 22 PRO HA H 4.36 0.02 1 108 . 22 PRO HB3 H 2.37 0.02 1 109 . 22 PRO HB2 H 1.17 0.02 1 110 . 22 PRO HG3 H 2.08 0.02 1 111 . 22 PRO HG2 H 1.62 0.02 1 112 . 22 PRO HD3 H 3.14 0.02 2 113 . 22 PRO HD2 H 3.81 0.02 2 114 . 23 ARG H H 8.95 0.02 1 115 . 23 ARG HA H 3.71 0.02 1 116 . 23 ARG HB3 H 1.92 0.02 1 117 . 23 ARG HB2 H 1.92 0.02 1 118 . 23 ARG HG3 H 1.63 0.02 2 119 . 23 ARG HG2 H 1.71 0.02 2 120 . 23 ARG HD3 H 3.21 0.02 1 121 . 23 ARG HD2 H 3.21 0.02 1 122 . 24 TRP H H 8.08 0.02 1 123 . 24 TRP HA H 4.43 0.02 1 124 . 24 TRP HB3 H 3.25 0.02 1 125 . 24 TRP HB2 H 3.48 0.02 1 126 . 24 TRP HD1 H 7.54 0.02 1 127 . 24 TRP HE1 H 10.50 0.02 1 128 . 24 TRP HE3 H 7.52 0.02 1 129 . 24 TRP HZ2 H 7.39 0.02 1 130 . 24 TRP HZ3 H 7.25 0.02 1 131 . 24 TRP HH2 H 7.11 0.02 1 132 . 25 LYS H H 6.21 0.02 1 133 . 25 LYS HA H 3.70 0.02 1 134 . 25 LYS HB3 H 1.32 0.02 1 135 . 25 LYS HB2 H 0.52 0.02 1 136 . 25 LYS HG3 H 0.64 0.02 2 137 . 25 LYS HG2 H 0.83 0.02 2 138 . 25 LYS HD3 H 1.43 0.02 1 139 . 25 LYS HD2 H 1.43 0.02 1 140 . 25 LYS HE3 H 2.78 0.02 2 141 . 25 LYS HE2 H 2.84 0.02 2 142 . 26 GLN H H 7.60 0.02 1 143 . 26 GLN HA H 3.53 0.02 1 144 . 26 GLN HB3 H 2.10 0.02 1 145 . 26 GLN HB2 H 1.87 0.02 1 146 . 26 GLN HG3 H 1.02 0.02 1 147 . 26 GLN HG2 H 1.02 0.02 1 148 . 26 GLN HE22 H 6.63 0.02 1 149 . 26 GLN HE21 H 7.26 0.02 1 150 . 27 GLN H H 8.17 0.02 1 151 . 27 GLN HA H 4.05 0.02 1 152 . 27 GLN HB3 H 2.17 0.02 2 153 . 27 GLN HB2 H 2.23 0.02 2 154 . 27 GLN HG3 H 2.44 0.02 2 155 . 27 GLN HG2 H 2.53 0.02 2 156 . 27 GLN HE22 H 7.01 0.02 1 157 . 27 GLN HE21 H 7.53 0.02 1 158 . 28 ASN H H 7.91 0.02 1 159 . 28 ASN HA H 4.54 0.02 1 160 . 28 ASN HB3 H 2.96 0.02 1 161 . 28 ASN HB2 H 2.96 0.02 1 162 . 28 ASN HD22 H 7.22 0.02 1 163 . 28 ASN HD21 H 7.84 0.02 1 164 . 29 LEU H H 8.26 0.02 1 165 . 29 LEU HA H 4.24 0.02 1 166 . 29 LEU HB3 H 2.05 0.02 1 167 . 29 LEU HB2 H 1.68 0.02 1 168 . 29 LEU HG H 1.83 0.02 1 169 . 29 LEU HD1 H 0.97 0.02 1 170 . 29 LEU HD2 H 1.03 0.02 1 171 . 30 LYS H H 8.16 0.02 1 172 . 30 LYS HA H 4.00 0.02 1 173 . 30 LYS HB3 H 1.98 0.02 1 174 . 30 LYS HB2 H 1.92 0.02 1 175 . 30 LYS HG3 H 1.38 0.02 1 176 . 30 LYS HG2 H 1.38 0.02 1 177 . 30 LYS HD3 H 1.75 0.02 1 178 . 30 LYS HD2 H 1.75 0.02 1 179 . 30 LYS HE3 H 2.88 0.02 1 180 . 30 LYS HE2 H 2.88 0.02 1 181 . 31 LYS H H 8.09 0.02 1 182 . 31 LYS HA H 4.13 0.02 1 183 . 31 LYS HB3 H 1.99 0.02 1 184 . 31 LYS HB2 H 1.99 0.02 1 185 . 31 LYS HG3 H 1.45 0.02 2 186 . 31 LYS HG2 H 1.55 0.02 2 187 . 31 LYS HD3 H 1.72 0.02 1 188 . 31 LYS HD2 H 1.72 0.02 1 189 . 31 LYS HE3 H 2.96 0.02 1 190 . 31 LYS HE2 H 2.96 0.02 1 191 . 32 GLU H H 8.24 0.02 1 192 . 32 GLU HA H 4.13 0.02 1 193 . 32 GLU HB3 H 2.22 0.02 1 194 . 32 GLU HB2 H 2.22 0.02 1 195 . 32 GLU HG3 H 2.42 0.02 2 196 . 32 GLU HG2 H 2.56 0.02 2 197 . 33 LYS H H 7.80 0.02 1 198 . 33 LYS HA H 4.32 0.02 1 199 . 33 LYS HB3 H 1.67 0.02 2 200 . 33 LYS HB2 H 1.81 0.02 2 201 . 33 LYS HG3 H 1.22 0.02 1 202 . 33 LYS HG2 H 1.22 0.02 1 203 . 33 LYS HD3 H 1.42 0.02 1 204 . 33 LYS HD2 H 1.42 0.02 1 205 . 33 LYS HE3 H 2.76 0.02 1 206 . 33 LYS HE2 H 2.76 0.02 1 207 . 34 GLY H H 7.94 0.02 1 208 . 34 GLY HA3 H 3.85 0.02 2 209 . 34 GLY HA2 H 3.97 0.02 2 210 . 35 LEU H H 7.88 0.02 1 211 . 35 LEU HA H 4.39 0.02 1 212 . 35 LEU HB3 H 1.43 0.02 2 213 . 35 LEU HB2 H 1.51 0.02 2 214 . 35 LEU HG H 1.43 0.02 1 215 . 35 LEU HD1 H 0.66 0.02 2 216 . 35 LEU HD2 H 0.76 0.02 2 217 . 36 PHE H H 7.70 0.02 1 218 . 36 PHE HA H 4.41 0.02 1 219 . 36 PHE HB3 H 3.14 0.02 2 220 . 36 PHE HB2 H 2.94 0.02 2 221 . 36 PHE HD2 H 7.23 0.02 3 222 . 36 PHE HE2 H 7.33 0.02 3 223 . 36 PHE HZ H 7.27 0.02 1 stop_ save_