data_15129 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first SH3 domain of human Vinexin and its interaction with the peptides from Vinculin ; _BMRB_accession_number 15129 _BMRB_flat_file_name bmr15129.str _Entry_type original _Submission_date 2007-02-02 _Accession_date 2007-02-02 _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 Zhang J. . . 2 Yao B. . . 3 Wu J. . . 4 Shi Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 348 "13C chemical shifts" 242 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-21 original author . stop_ _Original_release_date 2007-05-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the first SH3 domain of human Vinexin and its interaction with the vinculin peptides' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17467669 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang J. . . 2 Yao B. . . 3 Wu J. . . 4 Shi Y. . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 357 _Journal_issue 4 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 931 _Page_last 937 _Year 2007 _Details . loop_ _Keyword SH3 Vinexin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SH3 $Vinexin 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_Vinexin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Vinexin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; MKAARLKFDFQAQSPKELTL QKGDIVYIHKEVDKNWLEGE HHGRLGIFPANYVEVLPLEH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 LYS 3 2 ALA 4 3 ALA 5 4 ARG 6 5 LEU 7 6 LYS 8 7 PHE 9 8 ASP 10 9 PHE 11 10 GLN 12 11 ALA 13 12 GLN 14 13 SER 15 14 PRO 16 15 LYS 17 16 GLU 18 17 LEU 19 18 THR 20 19 LEU 21 20 GLN 22 21 LYS 23 22 GLY 24 23 ASP 25 24 ILE 26 25 VAL 27 26 TYR 28 27 ILE 29 28 HIS 30 29 LYS 31 30 GLU 32 31 VAL 33 32 ASP 34 33 LYS 35 34 ASN 36 35 TRP 37 36 LEU 38 37 GLU 39 38 GLY 40 39 GLU 41 40 HIS 42 41 HIS 43 42 GLY 44 43 ARG 45 44 LEU 46 45 GLY 47 46 ILE 48 47 PHE 49 48 PRO 50 49 ALA 51 50 ASN 52 51 TYR 53 52 VAL 54 53 GLU 55 54 VAL 56 55 LEU 57 56 PRO 58 57 LEU 59 58 GLU 60 59 HIS 61 60 HIS 62 61 HIS 63 62 HIS 64 63 HIS 65 64 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-06 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 11242 "SH3 domain, residues 8-62" 84.62 68 100.00 100.00 4.05e-32 PDB 2DLM "Solution Structure Of The First Sh3 Domain Of Human Vinexin" 84.62 68 100.00 100.00 4.05e-32 PDB 2NWM "Solution Structure Of The First Sh3 Domain Of Human Vinexin And Its Interaction With The Peptides From Vinculin" 100.00 65 100.00 100.00 4.76e-39 REF XP_004332006 "PREDICTED: vinexin-like, partial [Tursiops truncatus]" 81.54 93 98.11 100.00 7.87e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Vinexin human 9606 Eukaryota Metazoa Homo sapiens Vinexin 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 $Vinexin 'recombinant technology' bacteria Escherichia coli BL21(DE3) PET22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1-1.2mM 15N, 13C-labeled human Vinexin SH3 domain; 50mM phosphate buffer(pH 6.2); 50mM NaCl; 1mM DTT; 1mM EDTA; 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Vinexin 1.2 mM 1 1.2 '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM . . 'natural abundance' NaCl 50 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address 'Goddard, T.D., Kneller, D.G.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_MOLMOL _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address Koradi . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.81 internal indirect . . . 0.101329118 water H 1 protons ppm 4.81 internal direct . . . 1.0 water N 15 protons ppm 4.81 internal indirect . . . 0.251449530 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 3D_15N-separated_NOESY 3D_13C-separated_NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SH3 _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 2 LYS HA H 4.556 0.01 1 2 1 2 LYS HB2 H 1.805 0.01 1 3 1 2 LYS HB3 H 1.721 0.01 1 4 1 2 LYS HG2 H 1.403 0.01 1 5 1 2 LYS HG3 H 1.469 0.01 1 6 1 2 LYS HD2 H 1.66 0.01 1 7 1 2 LYS HD3 H 1.619 0.01 1 8 1 2 LYS HE2 H 2.893 0.01 1 9 1 2 LYS HE3 H 2.893 0.01 1 10 1 2 LYS C C 174.453 0.1 1 11 1 2 LYS CA C 56.026 0.1 1 12 1 2 LYS CB C 34.466 0.1 1 13 1 2 LYS CG C 24.799 0.1 1 14 1 2 LYS CD C 29.306 0.1 1 15 1 2 LYS CE C 41.912 0.1 1 16 2 3 ALA H H 8.754 0.01 1 17 2 3 ALA HA H 4.909 0.01 1 18 2 3 ALA HB H 1.148 0.01 1 19 2 3 ALA C C 176.356 0.1 1 20 2 3 ALA CA C 50.675 0.1 1 21 2 3 ALA CB C 21.259 0.1 1 22 2 3 ALA N N 127.001 0.1 1 23 3 4 ALA H H 8.927 0.01 1 24 3 4 ALA HA H 4.876 0.01 1 25 3 4 ALA HB H 0.992 0.01 1 26 3 4 ALA C C 173.278 0.1 1 27 3 4 ALA CA C 50.36 0.1 1 28 3 4 ALA CB C 23.361 0.1 1 29 3 4 ALA N N 122.139 0.1 1 30 4 5 ARG H H 8.685 0.01 1 31 4 5 ARG HA H 5.272 0.01 1 32 4 5 ARG HB2 H 1.365 0.01 1 33 4 5 ARG HB3 H 1.638 0.01 1 34 4 5 ARG HG2 H 1.318 0.01 1 35 4 5 ARG HG3 H 1.342 0.01 1 36 4 5 ARG HD2 H 3.061 0.01 1 37 4 5 ARG HD3 H 3.086 0.01 1 38 4 5 ARG C C 176.207 0.1 1 39 4 5 ARG CA C 53.107 0.1 1 40 4 5 ARG CB C 33.959 0.1 1 41 4 5 ARG CG C 27.016 0.1 1 42 4 5 ARG CD C 43.386 0.1 1 43 4 5 ARG N N 119.759 0.1 1 44 5 6 LEU H H 8.732 0.01 1 45 5 6 LEU HA H 4.317 0.01 1 46 5 6 LEU HB2 H 2.051 0.01 1 47 5 6 LEU HB3 H 1.716 0.01 1 48 5 6 LEU HG H 1.761 0.01 1 49 5 6 LEU HD1 H 0.367 0.01 1 50 5 6 LEU HD2 H 0.926 0.01 1 51 5 6 LEU C C 179.044 0.1 1 52 5 6 LEU CA C 52.674 0.1 1 53 5 6 LEU CB C 39.692 0.1 1 54 5 6 LEU CG C 28.113 0.1 1 55 5 6 LEU CD1 C 22.485 0.1 1 56 5 6 LEU CD2 C 22.314 0.1 1 57 5 6 LEU N N 130.022 0.1 1 58 6 7 LYS H H 9.253 0.01 1 59 6 7 LYS HA H 3.642 0.01 1 60 6 7 LYS HB2 H 0.55 0.01 1 61 6 7 LYS HB3 H 0.732 0.01 1 62 6 7 LYS HG2 H 0.928 0.01 1 63 6 7 LYS HG3 H 1.007 0.01 1 64 6 7 LYS HD2 H 1.285 0.01 1 65 6 7 LYS HD3 H 1.285 0.01 1 66 6 7 LYS HE2 H 2.522 0.01 1 67 6 7 LYS HE3 H 2.578 0.01 1 68 6 7 LYS C C 174.21 0.1 1 69 6 7 LYS CA C 57.371 0.1 1 70 6 7 LYS CB C 32.971 0.1 1 71 6 7 LYS CG C 25.128 0.1 1 72 6 7 LYS CD C 29.059 0.1 1 73 6 7 LYS CE C 41.324 0.1 1 74 6 7 LYS N N 123.894 0.1 1 75 7 8 PHE H H 6.809 0.01 1 76 7 8 PHE HA H 4.759 0.01 1 77 7 8 PHE HB2 H 2.232 0.01 1 78 7 8 PHE HB3 H 3.214 0.01 1 79 7 8 PHE HD1 H 7.015 0.01 1 80 7 8 PHE HD2 H 7.059 0.01 1 81 7 8 PHE HE1 H 6.608 0.01 1 82 7 8 PHE HE2 H 6.608 0.01 1 83 7 8 PHE C C 173.35 0.1 1 84 7 8 PHE CA C 53.247 0.1 1 85 7 8 PHE CB C 43.195 0.1 1 86 7 8 PHE N N 111.4 0.1 1 87 8 9 ASP H H 8.302 0.01 1 88 8 9 ASP HA H 4.498 0.01 1 89 8 9 ASP HB2 H 2.811 0.01 1 90 8 9 ASP HB3 H 2.545 0.01 1 91 8 9 ASP C C 175.525 0.1 1 92 8 9 ASP CA C 54.864 0.1 1 93 8 9 ASP CB C 41.464 0.1 1 94 8 9 ASP N N 117.449 0.1 1 95 9 10 PHE H H 8.888 0.01 1 96 9 10 PHE HA H 4.952 0.01 1 97 9 10 PHE HB2 H 2.709 0.01 1 98 9 10 PHE HB3 H 3.111 0.01 1 99 9 10 PHE HD1 H 6.98 0.01 1 100 9 10 PHE HD2 H 7.016 0.01 1 101 9 10 PHE C C 174.26 0.1 1 102 9 10 PHE CA C 57.435 0.1 1 103 9 10 PHE CB C 42.412 0.1 1 104 9 10 PHE N N 121.315 0.1 1 105 10 11 GLN H H 7.941 0.01 1 106 10 11 GLN HA H 4.222 0.01 1 107 10 11 GLN HB2 H 1.732 0.01 1 108 10 11 GLN HB3 H 1.78 0.01 1 109 10 11 GLN HG2 H 2.079 0.01 1 110 10 11 GLN HG3 H 2.142 0.01 1 111 10 11 GLN HE21 H 6.721 0.01 1 112 10 11 GLN HE22 H 7.61 0.01 1 113 10 11 GLN C C 173.57 0.1 1 114 10 11 GLN CA C 53.568 0.1 1 115 10 11 GLN CB C 29.159 0.1 1 116 10 11 GLN CG C 33.34 0.1 1 117 10 11 GLN N N 127.505 0.1 1 118 10 11 GLN NE2 N 112.256 0.1 1 119 11 12 ALA H H 7.794 0.01 1 120 11 12 ALA HA H 3.951 0.01 1 121 11 12 ALA HB H 1.23 0.01 1 122 11 12 ALA C C 179.123 0.1 1 123 11 12 ALA CA C 52.86 0.1 1 124 11 12 ALA CB C 21.497 0.1 1 125 11 12 ALA N N 128.085 0.1 1 126 12 13 GLN H H 9.249 0.01 1 127 12 13 GLN HA H 4.37 0.01 1 128 12 13 GLN HB2 H 2.036 0.01 1 129 12 13 GLN HB3 H 2.247 0.01 1 130 12 13 GLN HG2 H 2.264 0.01 1 131 12 13 GLN HG3 H 2.404 0.01 1 132 12 13 GLN HE21 H 6.7 0.01 1 133 12 13 GLN HE22 H 7.521 0.01 1 134 12 13 GLN C C 175.061 0.1 1 135 12 13 GLN CA C 54.918 0.1 1 136 12 13 GLN CB C 30.164 0.1 1 137 12 13 GLN CG C 33.941 0.1 1 138 12 13 GLN N N 119.741 0.1 1 139 12 13 GLN NE2 N 113.107 0.1 1 140 13 14 SER H H 7.553 0.01 1 141 13 14 SER HA H 4.844 0.01 1 142 13 14 SER HB2 H 3.977 0.01 1 143 13 14 SER HB3 H 3.635 0.01 1 144 13 14 SER C C 173.578 0.1 1 145 13 14 SER CA C 56.155 0.1 1 146 13 14 SER CB C 64.277 0.1 1 147 13 14 SER N N 115.739 0.1 1 148 14 15 PRO HA H 4.436 0.01 1 149 14 15 PRO HB2 H 1.886 0.01 1 150 14 15 PRO HB3 H 2.387 0.01 1 151 14 15 PRO HG2 H 1.979 0.01 1 152 14 15 PRO HG3 H 1.979 0.01 1 153 14 15 PRO HD2 H 3.808 0.01 1 154 14 15 PRO HD3 H 3.725 0.01 1 155 14 15 PRO CA C 64.883 0.1 1 156 14 15 PRO CB C 32.263 0.1 1 157 14 15 PRO CG C 27.503 0.1 1 158 14 15 PRO CD C 23.162 0.1 1 159 15 16 LYS H H 7.704 0.01 1 160 15 16 LYS HA H 4.236 0.01 1 161 15 16 LYS HB2 H 1.618 0.01 1 162 15 16 LYS HB3 H 1.722 0.01 1 163 15 16 LYS HG2 H 1.288 0.01 1 164 15 16 LYS HG3 H 1.352 0.01 1 165 15 16 LYS HD2 H 1.499 0.01 1 166 15 16 LYS HD3 H 1.499 0.01 1 167 15 16 LYS HE2 H 2.785 0.01 1 168 15 16 LYS HE3 H 2.785 0.01 1 169 15 16 LYS C C 177.14 0.1 1 170 15 16 LYS CA C 56.739 0.1 1 171 15 16 LYS CB C 32.803 0.1 1 172 15 16 LYS CG C 24.937 0.1 1 173 15 16 LYS CD C 28.783 0.1 1 174 15 16 LYS CE C 41.662 0.1 1 175 15 16 LYS N N 113.913 0.1 1 176 16 17 GLU H H 7.472 0.01 1 177 16 17 GLU HA H 4.806 0.01 1 178 16 17 GLU HB2 H 2.397 0.01 1 179 16 17 GLU HB3 H 2.226 0.01 1 180 16 17 GLU HG2 H 2.232 0.01 1 181 16 17 GLU HG3 H 1.943 0.01 1 182 16 17 GLU C C 173.928 0.1 1 183 16 17 GLU CA C 55.289 0.1 1 184 16 17 GLU CB C 32.339 0.1 1 185 16 17 GLU CG C 36.893 0.1 1 186 16 17 GLU N N 119.372 0.1 1 187 17 18 LEU H H 8.523 0.01 1 188 17 18 LEU HA H 4.585 0.01 1 189 17 18 LEU HB2 H 1.319 0.01 1 190 17 18 LEU HB3 H 1.607 0.01 1 191 17 18 LEU HG H 1.405 0.01 1 192 17 18 LEU HD1 H 0.848 0.01 1 193 17 18 LEU HD2 H 0.788 0.01 1 194 17 18 LEU C C 174.31 0.1 1 195 17 18 LEU CA C 53.235 0.1 1 196 17 18 LEU CB C 44.76 0.1 1 197 17 18 LEU CG C 26.863 0.1 1 198 17 18 LEU CD1 C 25.057 0.1 1 199 17 18 LEU CD2 C 24.447 0.1 1 200 17 18 LEU N N 122.739 0.1 1 201 18 19 THR H H 7.967 0.01 1 202 18 19 THR HA H 4.671 0.01 1 203 18 19 THR HB H 3.97 0.01 1 204 18 19 THR HG2 H 1.247 0.01 1 205 18 19 THR C C 175.257 0.1 1 206 18 19 THR CA C 63.441 0.1 1 207 18 19 THR CB C 69.207 0.1 1 208 18 19 THR CG2 C 22.681 0.1 1 209 18 19 THR N N 119.344 0.1 1 210 19 20 LEU H H 9.363 0.01 1 211 19 20 LEU HA H 4.54 0.01 1 212 19 20 LEU HB2 H 1.417 0.01 1 213 19 20 LEU HB3 H 1.283 0.01 1 214 19 20 LEU HG H 1.382 0.01 1 215 19 20 LEU HD1 H 0.183 0.01 1 216 19 20 LEU HD2 H 0.304 0.01 1 217 19 20 LEU C C 174.794 0.1 1 218 19 20 LEU CA C 53.603 0.1 1 219 19 20 LEU CB C 48.464 0.1 1 220 19 20 LEU CG C 25.959 0.1 1 221 19 20 LEU CD1 C 22.836 0.1 1 222 19 20 LEU CD2 C 26.386 0.1 1 223 19 20 LEU N N 129.931 0.1 1 224 20 21 GLN H H 9.123 0.01 1 225 20 21 GLN HA H 4.809 0.01 1 226 20 21 GLN HB2 H 1.895 0.01 1 227 20 21 GLN HB3 H 1.794 0.01 1 228 20 21 GLN HG2 H 2.23 0.01 1 229 20 21 GLN HG3 H 2.23 0.01 1 230 20 21 GLN HE21 H 6.734 0.01 1 231 20 21 GLN HE22 H 7.422 0.01 1 232 20 21 GLN C C 177.018 0.1 1 233 20 21 GLN CA C 53.392 0.1 1 234 20 21 GLN CB C 32.078 0.1 1 235 20 21 GLN CG C 34.809 0.1 1 236 20 21 GLN N N 122.534 0.1 1 237 20 21 GLN NE2 N 129.253 0.1 1 238 21 22 LYS H H 9.101 0.01 1 239 21 22 LYS HA H 3.131 0.01 1 240 21 22 LYS HB2 H 1.411 0.01 1 241 21 22 LYS HB3 H 1.526 0.01 1 242 21 22 LYS HG2 H 0.981 0.01 1 243 21 22 LYS HG3 H 0.981 0.01 1 244 21 22 LYS HD2 H 1.566 0.01 1 245 21 22 LYS HD3 H 1.566 0.01 1 246 21 22 LYS HE2 H 2.837 0.01 1 247 21 22 LYS HE3 H 2.837 0.01 1 248 21 22 LYS C C 177.019 0.1 1 249 21 22 LYS CA C 58.593 0.1 1 250 21 22 LYS CB C 32.198 0.1 1 251 21 22 LYS CG C 24.289 0.1 1 252 21 22 LYS CD C 29.495 0.1 1 253 21 22 LYS CE C 41.68 0.1 1 254 21 22 LYS N N 122.156 0.1 1 255 22 23 GLY H H 8.691 0.01 1 256 22 23 GLY HA2 H 4.376 0.01 1 257 22 23 GLY HA3 H 3.272 0.01 1 258 22 23 GLY C C 174.169 0.1 1 259 22 23 GLY CA C 44.762 0.1 1 260 22 23 GLY N N 115.46 0.1 1 261 23 24 ASP H H 8.408 0.01 1 262 23 24 ASP HA H 4.445 0.01 1 263 23 24 ASP HB2 H 1.781 0.01 1 264 23 24 ASP HB3 H 2.489 0.01 1 265 23 24 ASP C C 174.815 0.1 1 266 23 24 ASP CA C 55.627 0.1 1 267 23 24 ASP CB C 41.168 0.1 1 268 23 24 ASP N N 122.889 0.1 1 269 24 25 ILE H H 8.393 0.01 1 270 24 25 ILE HA H 4.882 0.01 1 271 24 25 ILE HB H 1.795 0.01 1 272 24 25 ILE HG12 H 1.215 0.01 1 273 24 25 ILE HG13 H 1.456 0.01 1 274 24 25 ILE HG2 H 0.661 0.01 1 275 24 25 ILE HD1 H 0.492 0.01 1 276 24 25 ILE C C 176.118 0.1 1 277 24 25 ILE CA C 58.433 0.1 1 278 24 25 ILE CB C 37.308 0.1 1 279 24 25 ILE CG1 C 27.058 0.1 1 280 24 25 ILE CG2 C 39.016 0.1 1 281 24 25 ILE CD1 C 44.596 0.1 1 282 24 25 ILE N N 119.983 0.1 1 283 25 26 VAL H H 8.803 0.01 1 284 25 26 VAL HA H 4.784 0.01 1 285 25 26 VAL HB H 1.508 0.01 1 286 25 26 VAL HG1 H 0.273 0.01 1 287 25 26 VAL HG2 H 0.207 0.01 1 288 25 26 VAL C C 173.274 0.1 1 289 25 26 VAL CA C 57.778 0.1 1 290 25 26 VAL CB C 34.738 0.1 1 291 25 26 VAL CG1 C 47.411 0.1 1 292 25 26 VAL CG2 C 22.033 0.1 1 293 25 26 VAL N N 122.04 0.1 1 294 26 27 TYR H H 8.224 0.01 1 295 26 27 TYR HA H 5.126 0.01 1 296 26 27 TYR HB2 H 2.941 0.01 1 297 26 27 TYR HB3 H 2.791 0.01 1 298 26 27 TYR HD1 H 6.872 0.01 1 299 26 27 TYR HD2 H 6.793 0.01 1 300 26 27 TYR HE1 H 6.324 0.01 1 301 26 27 TYR HE2 H 6.324 0.01 1 302 26 27 TYR C C 176.425 0.1 1 303 26 27 TYR CA C 56.615 0.1 1 304 26 27 TYR CB C 39.627 0.1 1 305 26 27 TYR CG C 129.934 0.1 1 306 26 27 TYR N N 119.494 0.1 1 307 27 28 ILE H H 9.254 0.01 1 308 27 28 ILE HA H 3.95 0.01 1 309 27 28 ILE HB H 2.013 0.01 1 310 27 28 ILE HG12 H 1.023 0.01 1 311 27 28 ILE HG13 H 1.646 0.01 1 312 27 28 ILE HG2 H 0.865 0.01 1 313 27 28 ILE HD1 H 0.781 0.01 1 314 27 28 ILE CA C 62.745 0.1 1 315 27 28 ILE CB C 39.245 0.1 1 316 27 28 ILE CG1 C 28.022 0.1 1 317 27 28 ILE CG2 C 45.983 0.1 1 318 27 28 ILE CD1 C 42.581 0.1 1 319 27 28 ILE N N 124.407 0.1 1 320 28 29 HIS H H 9.946 0.01 1 321 28 29 HIS HA H 4.843 0.01 1 322 28 29 HIS HB2 H 3.004 0.01 1 323 28 29 HIS HB3 H 3.16 0.01 1 324 28 29 HIS C C 175.099 0.1 1 325 28 29 HIS CA C 56.836 0.1 1 326 28 29 HIS CB C 31.416 0.1 1 327 28 29 HIS N N 126.633 0.01 1 328 28 29 HIS HD1 H 9.83 0.01 1 329 29 30 LYS H H 7.97 0.01 1 330 29 30 LYS HA H 4.581 0.01 1 331 29 30 LYS HB2 H 1.992 0.01 1 332 29 30 LYS HB3 H 1.701 0.01 1 333 29 30 LYS HG2 H 0.991 0.01 1 334 29 30 LYS HG3 H 1.247 0.01 1 335 29 30 LYS HD2 H 1.563 0.01 1 336 29 30 LYS HD3 H 1.563 0.01 1 337 29 30 LYS HE2 H 2.814 0.01 1 338 29 30 LYS HE3 H 2.814 0.01 1 339 29 30 LYS C C 173.82 0.1 1 340 29 30 LYS CA C 55.55 0.1 1 341 29 30 LYS CB C 34.713 0.1 1 342 29 30 LYS CG C 23.532 0.1 1 343 29 30 LYS CD C 29.276 0.1 1 344 29 30 LYS CE C 41.761 0.1 1 345 29 30 LYS N N 113.746 0.1 1 346 30 31 GLU H H 8.613 0.01 1 347 30 31 GLU HA H 4.485 0.01 1 348 30 31 GLU HB2 H 1.883 0.01 1 349 30 31 GLU HB3 H 1.883 0.01 1 350 30 31 GLU HG2 H 2.03 0.01 1 351 30 31 GLU HG3 H 2.107 0.01 1 352 30 31 GLU C C 175.176 0.1 1 353 30 31 GLU CA C 55.99 0.1 1 354 30 31 GLU CB C 29.559 0.1 1 355 30 31 GLU CG C 36.187 0.1 1 356 30 31 GLU N N 120.957 0.1 1 357 31 32 VAL H H 8.393 0.01 1 358 31 32 VAL HA H 3.794 0.01 1 359 31 32 VAL HB H 1.847 0.01 1 360 31 32 VAL HG1 H 0.759 0.01 1 361 31 32 VAL HG2 H 0.819 0.01 1 362 31 32 VAL C C 175.45 0.1 1 363 31 32 VAL CA C 64.615 0.1 1 364 31 32 VAL CB C 32.477 0.1 1 365 31 32 VAL CG1 C 21.828 0.1 1 366 31 32 VAL CG2 C 48.617 0.1 1 367 31 32 VAL N N 125.884 0.1 1 368 32 33 ASP H H 8.291 0.01 1 369 32 33 ASP HA H 4.384 0.01 1 370 32 33 ASP HB2 H 3.011 0.01 1 371 32 33 ASP HB3 H 3.011 0.01 1 372 32 33 ASP C C 173.993 0.1 1 373 32 33 ASP CA C 53.306 0.1 1 374 32 33 ASP CB C 40.318 0.1 1 375 32 33 ASP N N 118.426 0.1 1 376 33 34 LYS H H 8.149 0.01 1 377 33 34 LYS HA H 4.002 0.01 1 378 33 34 LYS HB2 H 1.685 0.01 1 379 33 34 LYS HB3 H 1.732 0.01 1 380 33 34 LYS HG2 H 1.344 0.01 1 381 33 34 LYS HG3 H 1.344 0.01 1 382 33 34 LYS HD2 H 1.595 0.01 1 383 33 34 LYS HD3 H 1.595 0.01 1 384 33 34 LYS HE2 H 2.907 0.01 1 385 33 34 LYS HE3 H 2.907 0.01 1 386 33 34 LYS C C 176.779 0.1 1 387 33 34 LYS CA C 58.412 0.1 1 388 33 34 LYS CB C 31.814 0.1 1 389 33 34 LYS CG C 24.314 0.1 1 390 33 34 LYS CD C 28.736 0.1 1 391 33 34 LYS CE C 41.861 0.1 1 392 33 34 LYS N N 114.037 0.1 1 393 34 35 ASN H H 8.72 0.01 1 394 34 35 ASN HA H 4.651 0.01 1 395 34 35 ASN HB2 H 2.644 0.01 1 396 34 35 ASN HB3 H 2.304 0.01 1 397 34 35 ASN HD21 H 6.78 0.01 1 398 34 35 ASN HD22 H 7.723 0.01 1 399 34 35 ASN C C 175.963 0.1 1 400 34 35 ASN CA C 53.816 0.1 1 401 34 35 ASN CB C 40.831 0.1 1 402 34 35 ASN CG C 172.524 0.1 1 403 34 35 ASN N N 114.458 0.1 1 404 34 35 ASN ND2 N 114.135 0.1 1 405 35 36 TRP H H 8.159 0.01 1 406 35 36 TRP HA H 4.757 0.01 1 407 35 36 TRP HB2 H 2.722 0.01 1 408 35 36 TRP HB3 H 2.787 0.01 1 409 35 36 TRP HD1 H 6.941 0.01 1 410 35 36 TRP HE1 H 10.421 0.01 1 411 35 36 TRP HE3 H 6.832 0.01 1 412 35 36 TRP HH2 H 6.832 0.01 1 413 35 36 TRP C C 173.844 0.1 1 414 35 36 TRP CA C 57.047 0.1 1 415 35 36 TRP CB C 32.022 0.1 1 416 35 36 TRP CG C 108.566 0.1 1 417 35 36 TRP CD1 C 123.723 0.1 1 418 35 36 TRP CD2 C 123.723 0.1 1 419 35 36 TRP N N 122.194 0.1 1 420 35 36 TRP NE1 N 129.43 0.1 1 421 36 37 LEU H H 8.695 0.01 1 422 36 37 LEU HA H 4.681 0.01 1 423 36 37 LEU HB2 H 0.878 0.01 1 424 36 37 LEU HB3 H 0.878 0.01 1 425 36 37 LEU HG H 1.245 0.01 1 426 36 37 LEU HD1 H 0.865 0.01 1 427 36 37 LEU HD2 H 0.829 0.01 1 428 36 37 LEU C C 174.504 0.1 1 429 36 37 LEU CA C 52.807 0.1 1 430 36 37 LEU CB C 44.734 0.1 1 431 36 37 LEU CG C 26.723 0.1 1 432 36 37 LEU CD1 C 23.493 0.1 1 433 36 37 LEU CD2 C 26.549 0.1 1 434 36 37 LEU N N 121.601 0.1 1 435 37 38 GLU H H 8.589 0.01 1 436 37 38 GLU HA H 4.861 0.01 1 437 37 38 GLU HB2 H 1.687 0.01 1 438 37 38 GLU HB3 H 1.946 0.01 1 439 37 38 GLU HG2 H 1.951 0.01 1 440 37 38 GLU HG3 H 1.827 0.01 1 441 37 38 GLU C C 176.642 0.1 1 442 37 38 GLU CA C 53.973 0.1 1 443 37 38 GLU CB C 32.712 0.1 1 444 37 38 GLU CG C 37.53 0.1 1 445 37 38 GLU N N 118.288 0.1 1 446 38 39 GLY H H 9.281 0.01 1 447 38 39 GLY HA2 H 4.349 0.01 1 448 38 39 GLY HA3 H 4.287 0.01 1 449 38 39 GLY C C 169.18 0.1 1 450 38 39 GLY CA C 46.465 0.1 1 451 38 39 GLY N N 115.313 0.1 1 452 39 40 GLU H H 8.871 0.01 1 453 39 40 GLU HA H 5.892 0.01 1 454 39 40 GLU HB2 H 1.796 0.01 1 455 39 40 GLU HB3 H 1.969 0.01 1 456 39 40 GLU HG2 H 2.254 0.01 1 457 39 40 GLU HG3 H 2.254 0.01 1 458 39 40 GLU C C 174.719 0.1 1 459 39 40 GLU CA C 53.523 0.1 1 460 39 40 GLU CB C 35.116 0.1 1 461 39 40 GLU CG C 36.506 0.1 1 462 39 40 GLU CD C 145.522 0.1 1 463 39 40 GLU N N 116.777 0.1 1 464 40 41 HIS H H 8.811 0.01 1 465 40 41 HIS HA H 4.819 0.01 1 466 40 41 HIS HB2 H 2.816 0.01 1 467 40 41 HIS HB3 H 2.922 0.01 1 468 40 41 HIS CA C 56.026 0.1 1 469 40 41 HIS CB C 33.645 0.1 1 470 40 41 HIS N N 120.652 0.1 1 471 41 42 HIS H H 9.594 0.01 1 472 41 42 HIS HA H 4.189 0.01 1 473 41 42 HIS HB2 H 2.807 0.01 1 474 41 42 HIS HB3 H 3.211 0.01 1 475 41 42 HIS C C 174.794 0.1 1 476 41 42 HIS CA C 55.219 0.1 1 477 41 42 HIS CB C 27.346 0.1 1 478 41 42 HIS N N 127.151 0.1 1 479 42 43 GLY H H 9.181 0.01 1 480 42 43 GLY HA2 H 4.108 0.01 1 481 42 43 GLY HA3 H 3.627 0.01 1 482 42 43 GLY C C 173.566 0.1 1 483 42 43 GLY CA C 45.475 0.1 1 484 42 43 GLY N N 104.734 0.1 1 485 43 44 ARG H H 7.847 0.01 1 486 43 44 ARG HA H 4.547 0.01 1 487 43 44 ARG HB2 H 1.97 0.01 1 488 43 44 ARG HB3 H 1.853 0.01 1 489 43 44 ARG HG2 H 1.588 0.01 1 490 43 44 ARG HG3 H 1.723 0.01 1 491 43 44 ARG HD2 H 3.288 0.01 1 492 43 44 ARG HD3 H 3.288 0.01 1 493 43 44 ARG C C 174.141 0.1 1 494 43 44 ARG CA C 55.024 0.1 1 495 43 44 ARG CB C 31.7 0.1 1 496 43 44 ARG CG C 27.23 0.1 1 497 43 44 ARG CD C 43.476 0.1 1 498 43 44 ARG N N 121.834 0.1 1 499 44 45 LEU H H 8.386 0.01 1 500 44 45 LEU HA H 5.203 0.01 1 501 44 45 LEU HB2 H 1.471 0.01 1 502 44 45 LEU HB3 H 1.61 0.01 1 503 44 45 LEU HG H 1.454 0.01 1 504 44 45 LEU HD1 H 0.657 0.01 1 505 44 45 LEU HD2 H 0.685 0.01 1 506 44 45 LEU C C 177.371 0.1 1 507 44 45 LEU CA C 53.67 0.1 1 508 44 45 LEU CB C 44.766 0.1 1 509 44 45 LEU CG C 27.638 0.1 1 510 44 45 LEU CD1 C 24.356 0.1 1 511 44 45 LEU CD2 C 24.627 0.1 1 512 44 45 LEU N N 124.598 0.1 1 513 45 46 GLY H H 8.815 0.01 1 514 45 46 GLY HA2 H 4.306 0.01 1 515 45 46 GLY HA3 H 4.032 0.01 1 516 45 46 GLY C C 171.056 0.1 1 517 45 46 GLY CA C 46.058 0.1 1 518 45 46 GLY N N 111.111 0.1 1 519 46 47 ILE H H 8.366 0.01 1 520 46 47 ILE HA H 5.858 0.01 1 521 46 47 ILE HB H 1.784 0.01 1 522 46 47 ILE HG12 H 1.217 0.01 1 523 46 47 ILE HG13 H 0.72 0.01 1 524 46 47 ILE HG2 H 0.08 0.01 1 525 46 47 ILE HD1 H 0.717 0.01 1 526 46 47 ILE C C 175.839 0.1 1 527 46 47 ILE CA C 59.427 0.1 1 528 46 47 ILE CB C 41.185 0.1 1 529 46 47 ILE CG1 C 26.232 0.1 1 530 46 47 ILE CG2 C 40.627 0.1 1 531 46 47 ILE CD1 C 17.437 0.1 1 532 46 47 ILE N N 112.868 0.1 1 533 47 48 PHE H H 8.188 0.01 1 534 47 48 PHE HA H 4.738 0.01 1 535 47 48 PHE HB2 H 2.205 0.01 1 536 47 48 PHE HB3 H 3.183 0.01 1 537 47 48 PHE HD1 H 6.743 0.01 1 538 47 48 PHE HD2 H 6.743 0.01 1 539 47 48 PHE HE1 H 7.085 0.01 1 540 47 48 PHE HE2 H 7.085 0.01 1 541 47 48 PHE C C 171.325 0.1 1 542 47 48 PHE CA C 54.547 0.1 1 543 47 48 PHE CB C 37.135 0.1 1 544 47 48 PHE N N 115.646 0.1 1 545 48 49 PRO HA H 3.672 0.01 1 546 48 49 PRO HB2 H 1.415 0.01 1 547 48 49 PRO HB3 H 1.172 0.01 1 548 48 49 PRO HG2 H 0.347 0.01 1 549 48 49 PRO HG3 H 0.484 0.01 1 550 48 49 PRO HD2 H 1.764 0.01 1 551 48 49 PRO HD3 H 1.914 0.01 1 552 48 49 PRO C C 178.272 0.1 1 553 48 49 PRO CA C 62.143 0.1 1 554 48 49 PRO CB C 31.495 0.1 1 555 48 49 PRO CG C 27.862 0.1 1 556 48 49 PRO CD C 49.815 0.1 1 557 49 50 ALA H H 7.868 0.01 1 558 49 50 ALA HA H 3.793 0.01 1 559 49 50 ALA HB H 1.133 0.01 1 560 49 50 ALA C C 179.156 0.1 1 561 49 50 ALA CA C 54.398 0.1 1 562 49 50 ALA CB C 18.1 0.1 1 563 49 50 ALA N N 125.204 0.1 1 564 50 51 ASN H H 8.492 0.01 1 565 50 51 ASN HA H 4.72 0.01 1 566 50 51 ASN HB2 H 2.753 0.01 1 567 50 51 ASN HB3 H 3.022 0.01 1 568 50 51 ASN HD21 H 6.648 0.01 1 569 50 51 ASN HD22 H 7.512 0.01 1 570 50 51 ASN C C 175.445 0.1 1 571 50 51 ASN CA C 53.351 0.1 1 572 50 51 ASN CB C 36.485 0.1 1 573 50 51 ASN N N 111.022 0.1 1 574 50 51 ASN ND2 N 110.845 0.1 1 575 51 52 TYR H H 7.638 0.01 1 576 51 52 TYR HA H 4.637 0.01 1 577 51 52 TYR HB2 H 3.168 0.01 1 578 51 52 TYR HB3 H 3.226 0.01 1 579 51 52 TYR HD1 H 6.735 0.01 1 580 51 52 TYR HD2 H 6.829 0.01 1 581 51 52 TYR HE1 H 6.139 0.01 1 582 51 52 TYR HE2 H 6.139 0.01 1 583 51 52 TYR C C 175.153 0.1 1 584 51 52 TYR CA C 58.168 0.1 1 585 51 52 TYR CB C 37.91 0.1 1 586 51 52 TYR CG C 123.455 0.1 1 587 51 52 TYR CD1 C 129.436 0.1 1 588 51 52 TYR CD2 C 129.436 0.1 1 589 51 52 TYR N N 118.363 0.1 1 590 52 53 VAL H H 7.242 0.01 1 591 52 53 VAL HA H 5.288 0.01 1 592 52 53 VAL HB H 1.757 0.01 1 593 52 53 VAL HG1 H 0.715 0.01 1 594 52 53 VAL HG2 H 0.748 0.01 1 595 52 53 VAL C C 173.887 0.1 1 596 52 53 VAL CA C 58.529 0.1 1 597 52 53 VAL CB C 34.259 0.1 1 598 52 53 VAL CG1 C 22.269 0.1 1 599 52 53 VAL CG2 C 18.426 0.1 1 600 52 53 VAL N N 109.574 0.1 1 601 53 54 GLU H H 8.719 0.01 1 602 53 54 GLU HA H 4.627 0.01 1 603 53 54 GLU HB2 H 1.861 0.01 1 604 53 54 GLU HB3 H 1.692 0.01 1 605 53 54 GLU HG2 H 2.023 0.01 1 606 53 54 GLU HG3 H 2.087 0.01 1 607 53 54 GLU C C 175.454 0.1 1 608 53 54 GLU CA C 53.791 0.1 1 609 53 54 GLU CB C 32.104 0.1 1 610 53 54 GLU CG C 35.53 0.1 1 611 53 54 GLU N N 121.23 0.1 1 612 54 55 VAL H H 8.775 0.01 1 613 54 55 VAL HA H 3.853 0.01 1 614 54 55 VAL HB H 1.928 0.01 1 615 54 55 VAL HG1 H 0.876 0.01 1 616 54 55 VAL HG2 H 0.96 0.01 1 617 54 55 VAL C C 176.081 0.1 1 618 54 55 VAL CA C 63.817 0.1 1 619 54 55 VAL CB C 31.491 0.1 1 620 54 55 VAL CG1 C 21.662 0.1 1 621 54 55 VAL CG2 C 21.71 0.1 1 622 54 55 VAL N N 126.705 0.1 1 623 55 56 LEU H H 8.414 0.01 1 624 55 56 LEU HA H 4.546 0.01 1 625 55 56 LEU HB2 H 1.45 0.01 1 626 55 56 LEU HB3 H 1.45 0.01 1 627 55 56 LEU HG H 1.525 0.01 1 628 55 56 LEU HD1 H 0.718 0.01 1 629 55 56 LEU HD2 H 0.649 0.01 1 630 55 56 LEU C C 175.159 0.1 1 631 55 56 LEU CA C 53.046 0.1 1 632 55 56 LEU CB C 41.032 0.1 1 633 55 56 LEU CG C 27.626 0.1 1 634 55 56 LEU CD1 C 22.64 0.1 1 635 55 56 LEU CD2 C 25.306 0.1 1 636 55 56 LEU N N 129.26 0.1 1 637 56 57 PRO HA H 4.417 0.01 1 638 56 57 PRO HB2 H 2.225 0.01 1 639 56 57 PRO HB3 H 1.875 0.01 1 640 56 57 PRO HG2 H 1.956 0.01 1 641 56 57 PRO HG3 H 1.956 0.01 1 642 56 57 PRO HD2 H 3.565 0.01 1 643 56 57 PRO HD3 H 3.785 0.01 1 644 56 57 PRO C C 176.561 0.1 1 645 56 57 PRO CA C 62.954 0.1 1 646 56 57 PRO CB C 31.803 0.1 1 647 56 57 PRO CG C 27.288 0.1 1 648 56 57 PRO CD C 50.549 0.1 1 stop_ save_