data_4428 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Headpiece Domain of Chicken Villin ; _BMRB_accession_number 4428 _BMRB_flat_file_name bmr4428.str _Entry_type original _Submission_date 1999-10-02 _Accession_date 1999-10-04 _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 Vardar D. . . 2 Buckley D. A. . 3 Frank B. S. . 4 McKnight C. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 390 "15N chemical shifts" 69 "coupling constants" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-07-30 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of an F-actin-binding "headpiece" motif from villin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10600386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vardar D. . . 2 Buckley D. A. . 3 Frank B. S. . 4 McKnight C. J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 294 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1299 _Page_last 1310 _Year 1999 _Details . loop_ _Keyword 'F-actin binding domain' salt-bridge stop_ save_ ################################## # Molecular system description # ################################## save_system_VILLIN _Saveframe_category molecular_system _Mol_system_name 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' _Abbreviation_common VILLIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' $CHICKEN_VILLIN 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_CHICKEN_VILLIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' _Abbreviation_common VILLIN _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; PTKLETFPLDVLVNTAAEDL PRGVDPSRKENHLSDEDFKA VFGMTRSAFANLPLWKQQNL KKEKGLF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 PRO 2 11 THR 3 12 LYS 4 13 LEU 5 14 GLU 6 15 THR 7 16 PHE 8 17 PRO 9 18 LEU 10 19 ASP 11 20 VAL 12 21 LEU 13 22 VAL 14 23 ASN 15 24 THR 16 25 ALA 17 26 ALA 18 27 GLU 19 28 ASP 20 29 LEU 21 30 PRO 22 31 ARG 23 32 GLY 24 33 VAL 25 34 ASP 26 35 PRO 27 36 SER 28 37 ARG 29 38 LYS 30 39 GLU 31 40 ASN 32 41 HIS 33 42 LEU 34 43 SER 35 44 ASP 36 45 GLU 37 46 ASP 38 47 PHE 39 48 LYS 40 49 ALA 41 50 VAL 42 51 PHE 43 52 GLY 44 53 MET 45 54 THR 46 55 ARG 47 56 SER 48 57 ALA 49 58 PHE 50 59 ALA 51 60 ASN 52 61 LEU 53 62 PRO 54 63 LEU 55 64 TRP 56 65 LYS 57 66 GLN 58 67 GLN 59 68 ASN 60 69 LEU 61 70 LYS 62 71 LYS 63 72 GLU 64 73 LYS 65 74 GLY 66 75 LEU 67 76 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 11519 protein 52.24 36 100.00 100.00 2.72e-15 BMRB 11520 protein 52.24 36 100.00 100.00 2.72e-15 BMRB 11521 protein 52.24 36 100.00 100.00 2.72e-15 BMRB 15097 D6-HP 100.00 208 100.00 100.00 1.11e-38 BMRB 15245 villin_G34L 52.24 36 97.14 97.14 6.42e-14 BMRB 17698 HP67_H41F 100.00 67 98.51 98.51 1.30e-38 PDB 1QQV "Solution Structure Of The Headpiece Domain Of Chicken Villin" 100.00 67 100.00 100.00 4.66e-40 PDB 1VII "Thermostable Subdomain From Chicken Villin Headpiece, Nmr, Minimized Average Structure" 52.24 36 100.00 100.00 2.72e-15 PDB 1YRF "Chicken Villin Subdomain Hp-35, N68h, Ph6.7" 52.24 35 97.14 100.00 1.24e-14 PDB 1YRI "Chicken Villin Subdomain Hp-35, N68h, Ph6.4" 52.24 35 97.14 100.00 1.24e-14 PDB 1YU5 "Crystal Structure Of The Headpiece Domain Of Chicken Villin" 100.00 67 100.00 100.00 4.66e-40 PDB 1YU7 "Crystal Structure Of The W64y Mutant Of Villin Headpiece" 100.00 67 98.51 100.00 1.56e-39 PDB 1YU8 "Crystal Structure Of The R37a Mutant Of Villin Headpiece" 100.00 67 98.51 98.51 4.62e-39 PDB 2PPZ "Nmr Solution Structure Of The Villin Headpiece Mutant G34l" 52.24 36 97.14 97.14 6.42e-14 PDB 2RJV "Crystal Structure Of The H41y Mutant Of Villin Headpiece, P 21 21 21 Space Group" 100.00 67 98.51 100.00 2.57e-39 PDB 2RJW "The Crystal Structure Of The H41y Mutant Of Villin Headpiece, P61 Space Group" 100.00 67 98.51 100.00 2.57e-39 PDB 2RJX "Crystal Structure Of The Headpiece Domain Of Chicken Villin, P61 Space Group" 100.00 67 100.00 100.00 4.66e-40 PDB 2RJY "Crystal Structure Of Villin Headpiece, P21 21 21 Space Group" 100.00 67 100.00 100.00 4.66e-40 PDB 3MYA "Crystal Structure Of Hp67 H41f - P61" 100.00 67 98.51 98.51 1.30e-38 PDB 3MYC "Crystal Structure Of Hp67 H41f - P212121" 100.00 67 98.51 98.51 1.30e-38 PDB 3MYE "Crystal Structure Of Hp67 L61gl" 101.49 68 98.53 98.53 3.58e-38 PDB 3NKJ "Crystal Structure Of Hp67 L61g" 100.00 67 98.51 98.51 6.83e-39 GB AAA49133 "villin [Gallus gallus]" 100.00 826 100.00 100.00 9.00e-37 REF NP_990773 "villin-1 [Gallus gallus]" 100.00 826 100.00 100.00 9.00e-37 REF XP_003207697 "PREDICTED: villin-1 [Meleagris gallopavo]" 100.00 826 98.51 98.51 6.35e-36 REF XP_010711916 "PREDICTED: villin-1 [Meleagris gallopavo]" 100.00 826 98.51 98.51 6.35e-36 REF XP_010711917 "PREDICTED: villin-1 [Meleagris gallopavo]" 100.00 826 98.51 98.51 6.35e-36 SP P02640 "RecName: Full=Villin-1" 100.00 826 100.00 100.00 9.00e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CHICKEN_VILLIN Chicken 9031 Eukaryota Metazoa Gallus gallus 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 $CHICKEN_VILLIN . . . . . . 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 $CHICKEN_VILLIN 1 mM . 'phosphate buffer' 10 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHICKEN_VILLIN 1 mM [U-15N] 'phosphate buffer' 10 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHICKEN_VILLIN 1 mM '[U-15N; U-10% 13C]' 'phosphate buffer' 10 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHICKEN_VILLIN 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version . _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . _Details . save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version . _Details . save_ save_FELIX _Saveframe_category software _Name FELIX _Version . _Details . save_ save_MOLMOL _Saveframe_category software _Name MOLMOL _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . n/a temperature 293 . K 'ionic strength' 10 . mM pressure 1 . atm 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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' _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 PRO HA H 4.31 . . 2 . 1 PRO HB2 H 2.31 . . 3 . 1 PRO HB3 H 1.88 . . 4 . 1 PRO HG2 H 1.94 . . 5 . 1 PRO HD2 H 3.23 . . 6 . 2 THR N N 120.20 . . 7 . 2 THR H H 8.18 . . 8 . 2 THR HA H 4.16 . . 9 . 2 THR HB H 3.98 . . 10 . 2 THR HG2 H 1.06 . . 11 . 3 LYS N N 127.84 . . 12 . 3 LYS H H 8.34 . . 13 . 3 LYS HA H 4.14 . . 14 . 3 LYS HB2 H 1.67 . . 15 . 3 LYS HB3 H 1.61 . . 16 . 3 LYS HG2 H 1.22 . . 17 . 3 LYS HD2 H 1.51 . . 18 . 3 LYS HE2 H 2.82 . . 19 . 4 LEU N N 127.66 . . 20 . 4 LEU H H 8.18 . . 21 . 4 LEU HA H 4.24 . . 22 . 4 LEU HB2 H 1.31 . . 23 . 4 LEU HB3 H 1.31 . . 24 . 4 LEU HG H 1.40 . . 25 . 4 LEU HD1 H 0.62 . . 26 . 4 LEU HD2 H 0.66 . . 27 . 5 GLU N N 126.74 . . 28 . 5 GLU H H 8.62 . . 29 . 5 GLU HA H 4.09 . . 30 . 5 GLU HB2 H 1.90 . . 31 . 5 GLU HB3 H 1.78 . . 32 . 5 GLU HG2 H 2.08 . . 33 . 6 THR N N 117.49 . . 34 . 6 THR H H 7.69 . . 35 . 6 THR HA H 4.85 . . 36 . 6 THR HB H 3.85 . . 37 . 6 THR HG2 H 0.79 . . 38 . 7 PHE N N 122.11 . . 39 . 7 PHE H H 8.61 . . 40 . 7 PHE HA H 4.83 . . 41 . 7 PHE HB2 H 2.86 . . 42 . 7 PHE HB3 H 2.17 . . 43 . 7 PHE HD1 H 7.06 . . 44 . 7 PHE HE1 H 6.99 . . 45 . 8 PRO HA H 4.38 . . 46 . 8 PRO HB2 H 2.41 . . 47 . 8 PRO HB3 H 1.91 . . 48 . 8 PRO HG2 H 2.07 . . 49 . 8 PRO HG3 H 2.00 . . 50 . 8 PRO HD2 H 3.60 . . 51 . 8 PRO HD3 H 3.93 . . 52 . 9 LEU N N 125.35 . . 53 . 9 LEU H H 8.47 . . 54 . 9 LEU HA H 3.67 . . 55 . 9 LEU HB2 H 1.57 . . 56 . 9 LEU HB3 H 1.30 . . 57 . 9 LEU HG H 1.43 . . 58 . 9 LEU HD1 H 0.67 . . 59 . 10 ASP N N 115.70 . . 60 . 10 ASP H H 8.37 . . 61 . 10 ASP HA H 4.09 . . 62 . 10 ASP HB2 H 2.47 . . 63 . 10 ASP HB3 H 2.47 . . 64 . 11 VAL N N 119.64 . . 65 . 11 VAL H H 7.12 . . 66 . 11 VAL HA H 3.75 . . 67 . 11 VAL HB H 2.11 . . 68 . 11 VAL HG1 H 0.65 . . 69 . 11 VAL HG2 H 0.97 . . 70 . 12 LEU N N 120.26 . . 71 . 12 LEU H H 7.18 . . 72 . 12 LEU HA H 3.88 . . 73 . 12 LEU HB2 H 1.04 . . 74 . 12 LEU HB3 H 1.63 . . 75 . 12 LEU HG H 1.52 . . 76 . 12 LEU HD1 H 0.78 . . 77 . 12 LEU HD2 H 0.48 . . 78 . 13 VAL N N 120.51 . . 79 . 13 VAL H H 7.89 . . 80 . 13 VAL HA H 3.75 . . 81 . 13 VAL HB H 1.80 . . 82 . 13 VAL HG1 H 0.81 . . 83 . 13 VAL HG2 H 0.84 . . 84 . 14 ASN H H 8.54 . . 85 . 14 ASN HA H 4.41 . . 86 . 14 ASN HB2 H 2.80 . . 87 . 14 ASN HB3 H 2.72 . . 88 . 14 ASN HD21 H 7.61 . . 89 . 14 ASN HD22 H 6.86 . . 90 . 14 ASN ND2 N 116.93 . . 91 . 15 THR N N 117.76 . . 92 . 15 THR H H 7.26 . . 93 . 15 THR HA H 4.07 . . 94 . 15 THR HB H 3.63 . . 95 . 15 THR HG2 H 1.05 . . 96 . 16 ALA N N 133.67 . . 97 . 16 ALA H H 8.94 . . 98 . 16 ALA HA H 4.07 . . 99 . 16 ALA HB H 1.32 . . 100 . 17 ALA N N 126.97 . . 101 . 17 ALA H H 8.56 . . 102 . 17 ALA HA H 3.73 . . 103 . 17 ALA HB H 1.25 . . 104 . 18 GLU N N 117.72 . . 105 . 18 GLU H H 9.09 . . 106 . 18 GLU HA H 3.93 . . 107 . 18 GLU HB2 H 1.83 . . 108 . 18 GLU HB3 H 1.79 . . 109 . 18 GLU HG2 H 2.11 . . 110 . 19 ASP N N 120.72 . . 111 . 19 ASP H H 7.62 . . 112 . 19 ASP HA H 4.63 . . 113 . 19 ASP HB2 H 2.69 . . 114 . 19 ASP HB3 H 2.36 . . 115 . 20 LEU N N 124.89 . . 116 . 20 LEU H H 6.99 . . 117 . 20 LEU HA H 3.99 . . 118 . 20 LEU HB2 H 0.94 . . 119 . 20 LEU HB3 H 1.53 . . 120 . 20 LEU HG H 1.62 . . 121 . 20 LEU HD1 H 0.69 . . 122 . 20 LEU HD2 H 0.58 . . 123 . 21 PRO HA H 4.08 . . 124 . 21 PRO HB2 H 1.95 . . 125 . 21 PRO HB3 H 0.99 . . 126 . 21 PRO HG2 H 1.42 . . 127 . 21 PRO HD2 H 3.45 . . 128 . 21 PRO HD3 H 2.50 . . 129 . 22 ARG N N 125.64 . . 130 . 22 ARG H H 8.36 . . 131 . 22 ARG HA H 3.84 . . 132 . 22 ARG HB2 H 1.65 . . 133 . 22 ARG HB3 H 1.65 . . 134 . 22 ARG HG2 H 1.60 . . 135 . 22 ARG HD2 H 1.51 . . 136 . 22 ARG HE H 3.08 . . 137 . 23 GLY N N 113.26 . . 138 . 23 GLY H H 8.60 . . 139 . 23 GLY HA2 H 4.03 . . 140 . 23 GLY HA3 H 3.56 . . 141 . 24 VAL N N 122.81 . . 142 . 24 VAL H H 6.97 . . 143 . 24 VAL HA H 2.94 . . 144 . 24 VAL HB H 1.48 . . 145 . 24 VAL HG1 H 0.22 . . 146 . 24 VAL HG2 H -0.11 . . 147 . 25 ASP N N 133.21 . . 148 . 25 ASP H H 8.33 . . 149 . 25 ASP HA H 2.93 . . 150 . 25 ASP HB2 H 2.60 . . 151 . 25 ASP HB3 H 2.60 . . 152 . 26 PRO HA H 4.09 . . 153 . 26 PRO HB2 H 1.81 . . 154 . 26 PRO HB3 H 1.81 . . 155 . 26 PRO HG2 H 2.03 . . 156 . 26 PRO HG3 H 1.90 . . 157 . 26 PRO HD2 H 4.03 . . 158 . 26 PRO HD3 H 3.78 . . 159 . 27 SER N N 116.73 . . 160 . 27 SER H H 8.46 . . 161 . 27 SER HA H 4.41 . . 162 . 27 SER HB2 H 3.76 . . 163 . 27 SER HB3 H 3.86 . . 164 . 28 ARG N N 128.12 . . 165 . 28 ARG H H 7.79 . . 166 . 28 ARG HA H 4.78 . . 167 . 28 ARG HB2 H 1.84 . . 168 . 28 ARG HB3 H 1.39 . . 169 . 28 ARG HG2 H 1.44 . . 170 . 28 ARG HG3 H 1.37 . . 171 . 28 ARG HD2 H 3.09 . . 172 . 28 ARG HD3 H 3.00 . . 173 . 28 ARG HH11 H 7.10 . . 174 . 29 LYS N N 123.73 . . 175 . 29 LYS H H 8.86 . . 176 . 29 LYS HA H 3.74 . . 177 . 29 LYS HB2 H 1.85 . . 178 . 29 LYS HB3 H 1.85 . . 179 . 29 LYS HG3 H 0.95 . . 180 . 29 LYS HD2 H 1.75 . . 181 . 29 LYS HD3 H 1.64 . . 182 . 29 LYS HE2 H 2.89 . . 183 . 29 LYS HE3 H 2.75 . . 184 . 30 GLU N N 120.03 . . 185 . 30 GLU H H 10.64 . . 186 . 30 GLU HA H 4.05 . . 187 . 30 GLU HB2 H 1.72 . . 188 . 30 GLU HB3 H 1.99 . . 189 . 30 GLU HG2 H 2.28 . . 190 . 30 GLU HG3 H 2.05 . . 191 . 31 ASN N N 123.27 . . 192 . 31 ASN H H 7.78 . . 193 . 31 ASN HA H 4.33 . . 194 . 31 ASN HB2 H 2.55 . . 195 . 31 ASN HB3 H 2.74 . . 196 . 31 ASN HD21 H 7.58 . . 197 . 31 ASN HD22 H 6.78 . . 198 . 31 ASN ND2 N 113.54 . . 199 . 32 HIS N N 119.34 . . 200 . 32 HIS H H 7.90 . . 201 . 32 HIS HA H 4.43 . . 202 . 32 HIS HB2 H 3.74 . . 203 . 32 HIS HB3 H 3.10 . . 204 . 32 HIS HD2 H 6.98 . . 205 . 32 HIS HE1 H 7.88 . . 206 . 33 LEU N N 120.49 . . 207 . 33 LEU H H 6.74 . . 208 . 33 LEU HA H 4.93 . . 209 . 33 LEU HB2 H 1.60 . . 210 . 33 LEU HB3 H 1.90 . . 211 . 33 LEU HG H 1.76 . . 212 . 33 LEU HD1 H 0.74 . . 213 . 33 LEU HD2 H 0.86 . . 214 . 34 SER N N 122.81 . . 215 . 34 SER H H 9.90 . . 216 . 34 SER HA H 5.53 . . 217 . 34 SER HB2 H 4.24 . . 218 . 34 SER HB3 H 3.92 . . 219 . 35 ASP N N 125.35 . . 220 . 35 ASP H H 9.09 . . 221 . 35 ASP HA H 4.15 . . 222 . 35 ASP HB2 H 2.55 . . 223 . 35 ASP HB3 H 2.55 . . 224 . 36 GLU N N 122.11 . . 225 . 36 GLU H H 8.77 . . 226 . 36 GLU HA H 3.92 . . 227 . 36 GLU HB2 H 1.85 . . 228 . 36 GLU HB3 H 1.85 . . 229 . 36 GLU HG2 H 2.26 . . 230 . 36 GLU HG3 H 2.15 . . 231 . 37 ASP N N 125.15 . . 232 . 37 ASP H H 7.88 . . 233 . 37 ASP HA H 4.42 . . 234 . 37 ASP HB2 H 2.35 . . 235 . 37 ASP HB3 H 2.74 . . 236 . 38 PHE N N 124.31 . . 237 . 38 PHE H H 9.13 . . 238 . 38 PHE HA H 3.60 . . 239 . 38 PHE HB2 H 3.27 . . 240 . 38 PHE HB3 H 2.92 . . 241 . 38 PHE HD1 H 7.13 . . 242 . 38 PHE HE1 H 6.45 . . 243 . 38 PHE HZ H 5.88 . . 244 . 39 LYS N N 120.86 . . 245 . 39 LYS H H 7.79 . . 246 . 39 LYS HA H 4.16 . . 247 . 39 LYS HB2 H 1.79 . . 248 . 39 LYS HB3 H 1.79 . . 249 . 39 LYS HG2 H 1.29 . . 250 . 39 LYS HD2 H 1.50 . . 251 . 39 LYS HE2 H 2.77 . . 252 . 40 ALA N N 124.95 . . 253 . 40 ALA H H 7.67 . . 254 . 40 ALA HA H 3.93 . . 255 . 40 ALA HB H 1.40 . . 256 . 41 VAL N N 120.21 . . 257 . 41 VAL H H 8.06 . . 258 . 41 VAL HA H 3.46 . . 259 . 41 VAL HB H 1.32 . . 260 . 41 VAL HG1 H -0.30 . . 261 . 41 VAL HG2 H 0.64 . . 262 . 42 PHE N N 116.10 . . 263 . 42 PHE H H 8.17 . . 264 . 42 PHE HA H 4.29 . . 265 . 42 PHE HB2 H 2.82 . . 266 . 42 PHE HB3 H 2.27 . . 267 . 42 PHE HD1 H 6.09 . . 268 . 42 PHE HE1 H 6.29 . . 269 . 42 PHE HZ H 6.40 . . 270 . 43 GLY N N 111.56 . . 271 . 43 GLY H H 8.11 . . 272 . 43 GLY HA2 H 3.84 . . 273 . 44 MET N N 115.43 . . 274 . 44 MET H H 7.39 . . 275 . 44 MET HA H 4.70 . . 276 . 44 MET HB2 H 2.23 . . 277 . 44 MET HB3 H 1.98 . . 278 . 44 MET HG2 H 2.72 . . 279 . 44 MET HG3 H 2.15 . . 280 . 44 MET HE H 1.32 . . 281 . 45 THR N N 110.22 . . 282 . 45 THR H H 8.08 . . 283 . 45 THR HA H 4.31 . . 284 . 45 THR HB H 4.54 . . 285 . 45 THR HG2 H 1.20 . . 286 . 46 ARG N N 123.61 . . 287 . 46 ARG H H 8.41 . . 288 . 46 ARG HA H 3.19 . . 289 . 46 ARG HB2 H 0.94 . . 290 . 46 ARG HB3 H 1.03 . . 291 . 46 ARG HG2 H 0.67 . . 292 . 46 ARG HG3 H 0.37 . . 293 . 46 ARG HD2 H 2.87 . . 294 . 46 ARG HD3 H 2.69 . . 295 . 46 ARG HH11 H 6.74 . . 296 . 46 ARG NE N 123.58 . . 297 . 47 SER N N 116.60 . . 298 . 47 SER H H 8.04 . . 299 . 47 SER HA H 3.93 . . 300 . 47 SER HB2 H 3.61 . . 301 . 47 SER HB3 H 3.61 . . 302 . 48 ALA N N 128.33 . . 303 . 48 ALA H H 7.45 . . 304 . 48 ALA HA H 3.93 . . 305 . 48 ALA HB H 1.33 . . 306 . 49 PHE N N 123.50 . . 307 . 49 PHE H H 8.09 . . 308 . 49 PHE HA H 3.94 . . 309 . 49 PHE HB2 H 3.05 . . 310 . 49 PHE HB3 H 2.86 . . 311 . 49 PHE HD1 H 6.86 . . 312 . 49 PHE HE1 H 6.76 . . 313 . 49 PHE HZ H 6.66 . . 314 . 50 ALA N N 120.93 . . 315 . 50 ALA H H 7.75 . . 316 . 50 ALA HA H 3.80 . . 317 . 50 ALA HB H 1.30 . . 318 . 51 ASN N N 116.28 . . 319 . 51 ASN H H 7.02 . . 320 . 51 ASN HA H 4.50 . . 321 . 51 ASN HB2 H 2.71 . . 322 . 51 ASN HB3 H 2.50 . . 323 . 51 ASN HD21 H 7.36 . . 324 . 51 ASN HD22 H 6.67 . . 325 . 51 ASN ND2 N 115.52 . . 326 . 52 LEU N N 125.07 . . 327 . 52 LEU H H 7.27 . . 328 . 52 LEU HA H 4.17 . . 329 . 52 LEU HB2 H 0.69 . . 330 . 52 LEU HB3 H 1.44 . . 331 . 52 LEU HG H 1.77 . . 332 . 52 LEU HD1 H 0.37 . . 333 . 52 LEU HD2 H 0.57 . . 334 . 53 PRO HA H 4.18 . . 335 . 53 PRO HB2 H 2.19 . . 336 . 53 PRO HB3 H 0.89 . . 337 . 53 PRO HG2 H 1.90 . . 338 . 53 PRO HG3 H 1.42 . . 339 . 53 PRO HD2 H 3.63 . . 340 . 53 PRO HD3 H 2.91 . . 341 . 54 LEU N N 128.82 . . 342 . 54 LEU H H 8.73 . . 343 . 54 LEU HA H 3.62 . . 344 . 54 LEU HB2 H 1.63 . . 345 . 54 LEU HB3 H 1.52 . . 346 . 54 LEU HG H 1.40 . . 347 . 54 LEU HD1 H 0.79 . . 348 . 55 TRP N N 117.56 . . 349 . 55 TRP H H 7.84 . . 350 . 55 TRP HA H 4.25 . . 351 . 55 TRP HB2 H 3.07 . . 352 . 55 TRP HB3 H 3.35 . . 353 . 55 TRP HD1 H 7.23 . . 354 . 55 TRP HE1 H 10.36 . . 355 . 55 TRP HE3 H 7.38 . . 356 . 55 TRP HZ2 H 7.40 . . 357 . 55 TRP HZ3 H 6.95 . . 358 . 55 TRP HH2 H 7.10 . . 359 . 55 TRP NE1 N 133.44 . . 360 . 56 LYS N N 126.63 . . 361 . 56 LYS H H 5.93 . . 362 . 56 LYS HA H 3.51 . . 363 . 56 LYS HB2 H 1.13 . . 364 . 56 LYS HB3 H 0.13 . . 365 . 56 LYS HG2 H 0.74 . . 366 . 56 LYS HG3 H 0.53 . . 367 . 56 LYS HD2 H 1.26 . . 368 . 56 LYS HE2 H 2.69 . . 369 . 56 LYS HE3 H 2.60 . . 370 . 57 GLN N N 121.65 . . 371 . 57 GLN H H 7.40 . . 372 . 57 GLN HA H 3.22 . . 373 . 57 GLN HB2 H 1.70 . . 374 . 57 GLN HB3 H 1.88 . . 375 . 57 GLN HG2 H 1.57 . . 376 . 57 GLN HE21 H 7.10 . . 377 . 57 GLN HE22 H 6.27 . . 378 . 57 GLN NE2 N 116.17 . . 379 . 58 GLN N N 118.20 . . 380 . 58 GLN H H 8.21 . . 381 . 58 GLN HA H 3.85 . . 382 . 58 GLN HB2 H 2.18 . . 383 . 58 GLN HB3 H 1.81 . . 384 . 58 GLN HG2 H 2.53 . . 385 . 58 GLN HG3 H 2.26 . . 386 . 58 GLN HE21 H 7.42 . . 387 . 58 GLN HE22 H 6.92 . . 388 . 58 GLN NE2 N 114.27 . . 389 . 59 ASN N N 122.06 . . 390 . 59 ASN H H 7.88 . . 391 . 59 ASN HA H 4.29 . . 392 . 59 ASN HB2 H 2.90 . . 393 . 59 ASN HB3 H 2.85 . . 394 . 59 ASN HD21 H 7.70 . . 395 . 59 ASN HD22 H 7.11 . . 396 . 59 ASN ND2 N 113.50 . . 397 . 60 LEU N N 124.19 . . 398 . 60 LEU H H 8.34 . . 399 . 60 LEU HA H 4.13 . . 400 . 60 LEU HB2 H 1.54 . . 401 . 60 LEU HB3 H 2.03 . . 402 . 60 LEU HG H 1.75 . . 403 . 60 LEU HD1 H 0.82 . . 404 . 60 LEU HD2 H 0.92 . . 405 . 61 LYS N N 119.80 . . 406 . 61 LYS H H 8.27 . . 407 . 61 LYS HA H 3.74 . . 408 . 61 LYS HB2 H 1.55 . . 409 . 61 LYS HB3 H 1.99 . . 410 . 61 LYS HG2 H 2.11 . . 411 . 61 LYS HG3 H 1.22 . . 412 . 61 LYS HD2 H 1.57 . . 413 . 61 LYS HE2 H 2.93 . . 414 . 61 LYS HE3 H 2.69 . . 415 . 62 LYS N N 123.38 . . 416 . 62 LYS H H 8.56 . . 417 . 62 LYS HA H 4.08 . . 418 . 62 LYS HB2 H 1.83 . . 419 . 62 LYS HB3 H 1.83 . . 420 . 62 LYS HG2 H 1.29 . . 421 . 62 LYS HG3 H 1.06 . . 422 . 62 LYS HD2 H 1.36 . . 423 . 62 LYS HE2 H 2.19 . . 424 . 63 GLU N N 122.68 . . 425 . 63 GLU H H 7.97 . . 426 . 63 GLU HA H 3.94 . . 427 . 63 GLU HB2 H 2.07 . . 428 . 63 GLU HB3 H 2.16 . . 429 . 63 GLU HG2 H 2.35 . . 430 . 64 LYS N N 116.73 . . 431 . 64 LYS H H 7.34 . . 432 . 64 LYS HA H 4.25 . . 433 . 64 LYS HB2 H 1.62 . . 434 . 64 LYS HB3 H 1.62 . . 435 . 64 LYS HG2 H 1.48 . . 436 . 64 LYS HG3 H 0.76 . . 437 . 64 LYS HD2 H 1.33 . . 438 . 64 LYS HD3 H 1.17 . . 439 . 64 LYS HE2 H 2.80 . . 440 . 64 LYS HE3 H 2.70 . . 441 . 65 GLY N N 109.06 . . 442 . 65 GLY H H 7.50 . . 443 . 65 GLY HA2 H 4.02 . . 444 . 65 GLY HA3 H 3.92 . . 445 . 66 LEU N N 121.90 . . 446 . 66 LEU H H 8.28 . . 447 . 66 LEU HA H 4.36 . . 448 . 66 LEU HB2 H 1.81 . . 449 . 66 LEU HB3 H 1.18 . . 450 . 66 LEU HG H 1.37 . . 451 . 66 LEU HD1 H 0.54 . . 452 . 67 PHE N N 130.20 . . 453 . 67 PHE H H 7.76 . . 454 . 67 PHE HA H 4.06 . . 455 . 67 PHE HB2 H 2.62 . . 456 . 67 PHE HB3 H 2.89 . . 457 . 67 PHE HD1 H 7.13 . . 458 . 67 PHE HE1 H 7.27 . . 459 . 67 PHE HZ H 7.22 . . stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 5 GLU H 5 GLU HA 8.4 . . . 2 3JHNHA 6 THR H 6 THR HA 10.1 . . . 3 3JHNHA 7 PHE H 7 PHE HA 10.0 . . . 4 3JHNHA 9 LEU H 9 LEU HA 2.4 . . . 5 3JHNHA 10 ASP H 10 ASP HA 3.6 . . . 6 3JHNHA 12 LEU H 12 LEU HA 9.0 . . . 7 3JHNHA 15 THR H 15 THR HA 8.1 . . . 8 3JHNHA 16 ALA H 16 ALA HA 5.88 . . . 9 3JHNHA 17 ALA H 17 ALA HA 2.2 . . . 10 3JHNHA 18 GLU H 18 GLU HA 4.3 . . . 11 3JHNHA 19 ASP H 19 ASP HA 9.9 . . . 12 3JHNHA 20 LEU H 20 LEU HA 5.0 . . . 13 3JHNHA 22 ARG H 22 ARG HA 3.4 . . . 14 3JHNHA 24 VAL H 24 VAL HA 8.3 . . . 15 3JHNHA 25 ASP H 25 ASP HA 8.6 . . . 16 3JHNHA 27 SER H 27 SER HA 8.9 . . . 17 3JHNHA 28 ARG H 28 ARG HA 9.7 . . . 18 3JHNHA 30 GLU H 30 GLU HA 4.4 . . . 19 3JHNHA 32 HIS H 32 HIS HA 10.6 . . . 20 3JHNHA 33 LEU H 33 LEU HA 9.6 . . . 21 3JHNHA 34 SER H 34 SER HA 4.3 . . . 22 3JHNHA 36 GLU H 36 GLU HA 4.6 . . . 23 3JHNHA 38 PHE H 38 PHE HA 3.3 . . . 24 3JHNHA 39 LYS H 39 LYS HA 4.8 . . . 25 3JHNHA 40 ALA H 40 ALA HA 4.6 . . . 26 3JHNHA 42 PHE H 42 PHE HA 8.4 . . . 27 3JHNHA 46 ARG H 46 ARG HA 3.4 . . . 28 3JHNHA 48 ALA H 48 ALA HA 5.4 . . . 29 3JHNHA 49 PHE H 49 PHE HA 4.0 . . . 30 3JHNHA 50 ALA H 50 ALA HA 5.5 . . . 31 3JHNHA 51 ASN H 51 ASN HA 9.0 . . . 32 3JHNHA 55 TRP H 55 TRP HA 2.8 . . . 33 3JHNHA 57 GLN H 57 GLN HA 5.0 . . . 34 3JHNHA 58 GLN H 58 GLN HA 4.3 . . . 35 3JHNHA 59 ASN H 59 ASN HA 4.0 . . . 36 3JHNHA 60 LEU H 60 LEU HA 4.9 . . . 37 3JHNHA 61 LYS H 61 LYS HA 4.3 . . . 38 3JHNHA 62 LYS H 62 LYS HA 4.4 . . . 39 3JHNHA 63 GLU H 63 GLU HA 4.3 . . . 40 3JHNHA 64 LYS H 64 LYS HA 8.8 . . . 41 3JHNHA 66 LEU H 66 LEU HA 9.2 . . . 42 3JHNHA 67 PHE H 67 PHE HA 7.9 . . . stop_ save_