data_10028 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second WW domain from mouse salvador homolog 1 protein (mm45). ; _BMRB_accession_number 10028 _BMRB_flat_file_name bmr10028.str _Entry_type new _Submission_date 2006-10-20 _Accession_date 2006-10-20 _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 Ohnishi Satoshi . . 2 Kigawa Takanori . . 3 Koshiba Seizo . . 4 Tomizawa Tadashi . . 5 Sato Manami . . 6 Tochio Naoya . . 7 Inoue Makoto . . 8 Harada Takushi . . 9 Watanabe Satoru . . 10 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 247 "13C chemical shifts" 184 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2007-10-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of an atypical WW domain in a novel beta-clam-like dimeric form ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17239860 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohnishi S. . . 2 Guntert P. . . 3 Koshiba S. . . 4 Tomizawa T. . . 5 Akasaka R. . . 6 Tochio N. . . 7 Sato M. . . 8 Inoue M. . . 9 Harada T. . . 10 Watanabe S. . . 11 Tanaka A. . . 12 Shirouzu M. . . 13 Kigawa T. . . 14 Yokoyama S. . . stop_ _Journal_abbreviation 'Febs Lett.' _Journal_name_full 'FEBS Letters' _Journal_volume 581 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 462 _Page_last 468 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the second WW domain of mouse salvador homolog 1 protein (mWW45)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WW domain 1' $WW_domain 'WW domain 2' $WW_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'WW domain 1' 1 'WW domain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WW_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'WW domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GSSGSSGPLEREGLPPGWER VESSEFGTYYVDHTNKRAQY RHPSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 LEU 10 GLU 11 ARG 12 GLU 13 GLY 14 LEU 15 PRO 16 PRO 17 GLY 18 TRP 19 GLU 20 ARG 21 VAL 22 GLU 23 SER 24 SER 25 GLU 26 PHE 27 GLY 28 THR 29 TYR 30 TYR 31 VAL 32 ASP 33 HIS 34 THR 35 ASN 36 LYS 37 ARG 38 ALA 39 GLN 40 TYR 41 ARG 42 HIS 43 PRO 44 SER 45 GLY 46 PRO 47 SER 48 SER 49 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-11 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 PDB 2DWV "Solution Structure Of The Second Ww Domain From Mouse Salvador Homolog 1 Protein (Mww45)" 100.00 49 100.00 100.00 2.31e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WW_domain mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $WW_domain 'cell free synthesis' . . . . plasmid P051121-01 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 $WW_domain 1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.935 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 pH temperature 298 0.1 K 'ionic strength' 0.12 0.001 M pressure 1 0.03 atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784 ppm at 298 K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios ; 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 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'WW domain 1' _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 6 6 SER HA H 4.571 0.030 1 2 6 6 SER CA C 58.360 0.300 1 3 6 6 SER CB C 63.964 0.300 1 4 7 7 GLY H H 8.411 0.030 1 5 7 7 GLY HA2 H 4.085 0.030 2 6 7 7 GLY HA3 H 4.209 0.030 2 7 7 7 GLY CA C 44.793 0.300 1 8 7 7 GLY N N 111.496 0.300 1 9 8 8 PRO HA H 4.378 0.030 1 10 8 8 PRO HB2 H 1.919 0.030 2 11 8 8 PRO HB3 H 2.280 0.030 2 12 8 8 PRO HG2 H 1.994 0.030 1 13 8 8 PRO HG3 H 1.994 0.030 1 14 8 8 PRO HD2 H 3.625 0.030 1 15 8 8 PRO HD3 H 3.625 0.030 1 16 8 8 PRO C C 177.587 0.300 1 17 8 8 PRO CA C 63.651 0.300 1 18 8 8 PRO CB C 32.172 0.300 1 19 8 8 PRO CG C 27.232 0.300 1 20 8 8 PRO CD C 49.797 0.300 1 21 9 9 LEU H H 8.433 0.030 1 22 9 9 LEU HA H 4.296 0.030 1 23 9 9 LEU HB2 H 1.650 0.030 2 24 9 9 LEU HB3 H 1.541 0.030 2 25 9 9 LEU HG H 1.607 0.030 1 26 9 9 LEU HD1 H 0.891 0.030 1 27 9 9 LEU HD2 H 0.837 0.030 1 28 9 9 LEU C C 177.854 0.300 1 29 9 9 LEU CA C 55.513 0.300 1 30 9 9 LEU CB C 41.994 0.300 1 31 9 9 LEU CG C 27.135 0.300 1 32 9 9 LEU CD1 C 24.877 0.300 2 33 9 9 LEU CD2 C 23.454 0.300 2 34 9 9 LEU N N 121.349 0.300 1 35 10 10 GLU H H 8.315 0.030 1 36 10 10 GLU HA H 4.232 0.030 1 37 10 10 GLU HB2 H 1.995 0.030 2 38 10 10 GLU HB3 H 2.056 0.030 2 39 10 10 GLU HG2 H 2.238 0.030 1 40 10 10 GLU HG3 H 2.238 0.030 1 41 10 10 GLU C C 176.689 0.300 1 42 10 10 GLU CA C 57.162 0.300 1 43 10 10 GLU CB C 29.927 0.300 1 44 10 10 GLU CG C 36.427 0.300 1 45 10 10 GLU N N 120.898 0.300 1 46 11 11 ARG H H 8.259 0.030 1 47 11 11 ARG HA H 4.342 0.030 1 48 11 11 ARG HB2 H 1.797 0.030 2 49 11 11 ARG HB3 H 1.901 0.030 2 50 11 11 ARG HG2 H 1.627 0.030 1 51 11 11 ARG HG3 H 1.627 0.030 1 52 11 11 ARG HD2 H 3.199 0.030 2 53 11 11 ARG HD3 H 3.194 0.030 2 54 11 11 ARG HE H 6.898 0.030 1 55 11 11 ARG C C 176.373 0.300 1 56 11 11 ARG CA C 56.316 0.300 1 57 11 11 ARG CB C 30.544 0.300 1 58 11 11 ARG CG C 27.289 0.300 1 59 11 11 ARG CD C 43.278 0.300 1 60 11 11 ARG N N 120.392 0.300 1 61 12 12 GLU H H 8.298 0.030 1 62 12 12 GLU HA H 4.222 0.030 1 63 12 12 GLU HB2 H 2.015 0.030 1 64 12 12 GLU HB3 H 2.015 0.030 1 65 12 12 GLU HG2 H 2.251 0.030 2 66 12 12 GLU C C 177.101 0.300 1 67 12 12 GLU CA C 56.758 0.300 1 68 12 12 GLU CB C 30.009 0.300 1 69 12 12 GLU CG C 36.443 0.300 1 70 12 12 GLU N N 120.761 0.300 1 71 13 13 GLY H H 8.490 0.030 1 72 13 13 GLY HA2 H 3.959 0.030 1 73 13 13 GLY HA3 H 3.959 0.030 1 74 13 13 GLY C C 173.823 0.300 1 75 13 13 GLY CA C 45.439 0.300 1 76 13 13 GLY N N 109.950 0.300 1 77 14 14 LEU H H 8.165 0.030 1 78 14 14 LEU HA H 4.557 0.030 1 79 14 14 LEU HB2 H 1.353 0.030 2 80 14 14 LEU HB3 H 1.764 0.030 2 81 14 14 LEU HG H 1.727 0.030 1 82 14 14 LEU HD1 H 1.004 0.030 1 83 14 14 LEU HD2 H 0.485 0.030 1 84 14 14 LEU C C 174.212 0.300 1 85 14 14 LEU CA C 52.155 0.300 1 86 14 14 LEU CB C 42.352 0.300 1 87 14 14 LEU CG C 26.832 0.300 1 88 14 14 LEU CD1 C 26.633 0.300 2 89 14 14 LEU CD2 C 23.819 0.300 2 90 14 14 LEU N N 121.617 0.300 1 91 15 15 PRO HA H 4.783 0.030 1 92 15 15 PRO HB2 H 2.479 0.030 2 93 15 15 PRO HB3 H 1.897 0.030 2 94 15 15 PRO HG2 H 1.650 0.030 2 95 15 15 PRO HG3 H 1.315 0.030 2 96 15 15 PRO HD2 H 3.457 0.030 2 97 15 15 PRO HD3 H 2.591 0.030 2 98 15 15 PRO CA C 61.285 0.300 1 99 15 15 PRO CB C 29.605 0.300 1 100 15 15 PRO CG C 26.920 0.300 1 101 15 15 PRO CD C 50.106 0.300 1 102 16 16 PRO HA H 4.481 0.030 1 103 16 16 PRO HB2 H 1.928 0.030 2 104 16 16 PRO HB3 H 2.394 0.030 2 105 16 16 PRO HG2 H 2.066 0.030 2 106 16 16 PRO HG3 H 2.166 0.030 2 107 16 16 PRO HD2 H 3.881 0.030 2 108 16 16 PRO HD3 H 3.635 0.030 2 109 16 16 PRO C C 178.243 0.300 1 110 16 16 PRO CA C 63.964 0.300 1 111 16 16 PRO CB C 31.850 0.300 1 112 16 16 PRO CG C 27.885 0.300 1 113 16 16 PRO CD C 50.353 0.300 1 114 17 17 GLY H H 9.121 0.030 1 115 17 17 GLY HA2 H 3.773 0.030 2 116 17 17 GLY HA3 H 4.270 0.030 2 117 17 17 GLY C C 172.439 0.300 1 118 17 17 GLY CA C 45.690 0.300 1 119 17 17 GLY N N 112.550 0.300 1 120 18 18 TRP H H 7.693 0.030 1 121 18 18 TRP HA H 5.899 0.030 1 122 18 18 TRP HB2 H 3.257 0.030 2 123 18 18 TRP HB3 H 2.933 0.030 2 124 18 18 TRP HD1 H 7.089 0.030 1 125 18 18 TRP HE1 H 10.104 0.030 1 126 18 18 TRP HE3 H 7.201 0.030 1 127 18 18 TRP HZ2 H 7.393 0.030 1 128 18 18 TRP HZ3 H 6.614 0.030 1 129 18 18 TRP HH2 H 6.960 0.030 1 130 18 18 TRP C C 176.907 0.300 1 131 18 18 TRP CA C 56.099 0.300 1 132 18 18 TRP CB C 32.376 0.300 1 133 18 18 TRP CD1 C 127.428 0.300 1 134 18 18 TRP CE3 C 119.333 0.300 1 135 18 18 TRP CZ2 C 115.480 0.300 1 136 18 18 TRP CZ3 C 120.747 0.300 1 137 18 18 TRP CH2 C 123.741 0.300 1 138 18 18 TRP N N 117.953 0.300 1 139 18 18 TRP NE1 N 130.061 0.300 1 140 19 19 GLU H H 9.286 0.030 1 141 19 19 GLU HA H 4.807 0.030 1 142 19 19 GLU HB2 H 2.037 0.030 1 143 19 19 GLU HB3 H 2.037 0.030 1 144 19 19 GLU HG2 H 2.211 0.030 2 145 19 19 GLU HG3 H 2.299 0.030 2 146 19 19 GLU C C 173.459 0.300 1 147 19 19 GLU CA C 55.223 0.300 1 148 19 19 GLU CB C 34.784 0.300 1 149 19 19 GLU CG C 36.428 0.300 1 150 19 19 GLU N N 118.265 0.300 1 151 20 20 ARG H H 8.858 0.030 1 152 20 20 ARG HA H 4.471 0.030 1 153 20 20 ARG HB2 H 1.608 0.030 2 154 20 20 ARG HB3 H 1.870 0.030 2 155 20 20 ARG HG2 H 0.978 0.030 2 156 20 20 ARG HG3 H 1.100 0.030 2 157 20 20 ARG HD2 H 3.173 0.030 2 158 20 20 ARG HD3 H 3.270 0.030 2 159 20 20 ARG C C 174.163 0.300 1 160 20 20 ARG CA C 55.082 0.300 1 161 20 20 ARG CB C 32.172 0.300 1 162 20 20 ARG CG C 27.590 0.300 1 163 20 20 ARG CD C 43.525 0.300 1 164 20 20 ARG N N 126.245 0.300 1 165 21 21 VAL H H 8.964 0.030 1 166 21 21 VAL HA H 3.893 0.030 1 167 21 21 VAL HB H 0.124 0.030 1 168 21 21 VAL HG1 H 0.522 0.030 1 169 21 21 VAL HG2 H 0.512 0.030 1 170 21 21 VAL C C 173.726 0.300 1 171 21 21 VAL CA C 61.394 0.300 1 172 21 21 VAL CB C 33.606 0.300 1 173 21 21 VAL CG1 C 21.852 0.300 2 174 21 21 VAL CG2 C 21.834 0.300 2 175 21 21 VAL N N 130.296 0.300 1 176 22 22 GLU H H 8.098 0.030 1 177 22 22 GLU HA H 4.602 0.030 1 178 22 22 GLU HB2 H 1.853 0.030 2 179 22 22 GLU HB3 H 1.780 0.030 2 180 22 22 GLU HG2 H 2.129 0.030 1 181 22 22 GLU HG3 H 2.129 0.030 1 182 22 22 GLU C C 175.572 0.300 1 183 22 22 GLU CA C 54.280 0.300 1 184 22 22 GLU CB C 29.844 0.300 1 185 22 22 GLU CG C 35.366 0.300 1 186 22 22 GLU N N 123.724 0.300 1 187 23 23 SER H H 8.024 0.030 1 188 23 23 SER HA H 5.027 0.030 1 189 23 23 SER HB2 H 4.417 0.030 2 190 23 23 SER HB3 H 4.599 0.030 2 191 23 23 SER C C 177.514 0.300 1 192 23 23 SER CA C 55.868 0.300 1 193 23 23 SER CB C 62.690 0.300 1 194 23 23 SER N N 118.853 0.300 1 195 24 24 SER H H 8.367 0.030 1 196 24 24 SER HA H 4.261 0.030 1 197 24 24 SER HB2 H 3.920 0.030 2 198 24 24 SER HB3 H 3.984 0.030 2 199 24 24 SER C C 174.236 0.300 1 200 24 24 SER CA C 60.935 0.300 1 201 24 24 SER CB C 62.706 0.300 1 202 25 25 GLU H H 8.067 0.030 1 203 25 25 GLU HA H 4.120 0.030 1 204 25 25 GLU HB2 H 1.327 0.030 2 205 25 25 GLU HB3 H 1.675 0.030 2 206 25 25 GLU HG2 H 1.691 0.030 2 207 25 25 GLU HG3 H 1.133 0.030 2 208 25 25 GLU C C 177.320 0.300 1 209 25 25 GLU CA C 57.585 0.300 1 210 25 25 GLU CB C 31.905 0.300 1 211 25 25 GLU CG C 35.535 0.300 1 212 25 25 GLU N N 121.587 0.300 1 213 26 26 PHE H H 8.513 0.030 1 214 26 26 PHE HA H 4.294 0.030 1 215 26 26 PHE HB2 H 2.293 0.030 2 216 26 26 PHE HB3 H 2.742 0.030 2 217 26 26 PHE HD1 H 6.765 0.030 1 218 26 26 PHE HD2 H 6.765 0.030 1 219 26 26 PHE HE1 H 6.931 0.030 1 220 26 26 PHE HE2 H 6.931 0.030 1 221 26 26 PHE HZ H 6.908 0.030 1 222 26 26 PHE C C 175.547 0.300 1 223 26 26 PHE CA C 58.573 0.300 1 224 26 26 PHE CB C 40.006 0.300 1 225 26 26 PHE CD1 C 131.531 0.300 1 226 26 26 PHE CD2 C 131.531 0.300 1 227 26 26 PHE CE1 C 130.560 0.300 1 228 26 26 PHE CE2 C 130.560 0.300 1 229 26 26 PHE CZ C 128.998 0.300 1 230 26 26 PHE N N 114.645 0.300 1 231 27 27 GLY H H 7.693 0.030 1 232 27 27 GLY HA2 H 3.961 0.030 2 233 27 27 GLY HA3 H 4.294 0.030 2 234 27 27 GLY C C 172.876 0.300 1 235 27 27 GLY CA C 45.019 0.300 1 236 27 27 GLY N N 110.394 0.300 1 237 28 28 THR H H 8.400 0.030 1 238 28 28 THR HA H 5.088 0.030 1 239 28 28 THR HB H 3.949 0.030 1 240 28 28 THR HG2 H 0.987 0.030 1 241 28 28 THR C C 175.183 0.300 1 242 28 28 THR CA C 62.925 0.300 1 243 28 28 THR CB C 69.439 0.300 1 244 28 28 THR CG2 C 21.924 0.300 1 245 28 28 THR N N 117.900 0.300 1 246 29 29 TYR H H 9.175 0.030 1 247 29 29 TYR HA H 4.762 0.030 1 248 29 29 TYR HB2 H 2.751 0.030 2 249 29 29 TYR HB3 H 2.908 0.030 2 250 29 29 TYR HD1 H 6.867 0.030 1 251 29 29 TYR HD2 H 6.867 0.030 1 252 29 29 TYR HE1 H 6.660 0.030 1 253 29 29 TYR HE2 H 6.660 0.030 1 254 29 29 TYR C C 170.375 0.300 1 255 29 29 TYR CA C 56.210 0.300 1 256 29 29 TYR CB C 39.322 0.300 1 257 29 29 TYR CD1 C 133.826 0.300 1 258 29 29 TYR CD2 C 133.826 0.300 1 259 29 29 TYR CE1 C 117.982 0.300 1 260 29 29 TYR CE2 C 117.982 0.300 1 261 29 29 TYR N N 125.920 0.300 1 262 30 30 TYR H H 8.965 0.030 1 263 30 30 TYR HA H 5.430 0.030 1 264 30 30 TYR HB2 H 2.795 0.030 2 265 30 30 TYR HB3 H 3.047 0.030 2 266 30 30 TYR HD1 H 6.739 0.030 1 267 30 30 TYR HD2 H 6.739 0.030 1 268 30 30 TYR HE1 H 6.678 0.030 1 269 30 30 TYR HE2 H 6.678 0.030 1 270 30 30 TYR C C 174.673 0.300 1 271 30 30 TYR CA C 56.739 0.300 1 272 30 30 TYR CB C 41.959 0.300 1 273 30 30 TYR CD1 C 133.277 0.300 1 274 30 30 TYR CD2 C 133.277 0.300 1 275 30 30 TYR CE1 C 117.072 0.300 1 276 30 30 TYR CE2 C 117.072 0.300 1 277 30 30 TYR N N 116.046 0.300 1 278 31 31 VAL H H 9.318 0.030 1 279 31 31 VAL HA H 4.260 0.030 1 280 31 31 VAL HB H 1.470 0.030 1 281 31 31 VAL HG1 H -0.419 0.030 1 282 31 31 VAL HG2 H 0.949 0.030 1 283 31 31 VAL C C 173.071 0.300 1 284 31 31 VAL CA C 61.253 0.300 1 285 31 31 VAL CB C 35.119 0.300 1 286 31 31 VAL CG1 C 18.185 0.300 2 287 31 31 VAL CG2 C 23.010 0.300 2 288 31 31 VAL N N 122.365 0.300 1 289 32 32 ASP H H 8.042 0.030 1 290 32 32 ASP HA H 3.184 0.030 1 291 32 32 ASP HB2 H -0.023 0.030 2 292 32 32 ASP HB3 H 1.815 0.030 2 293 32 32 ASP C C 177.320 0.300 1 294 32 32 ASP CA C 50.626 0.300 1 295 32 32 ASP CB C 39.157 0.300 1 296 32 32 ASP N N 125.886 0.300 1 297 33 33 HIS H H 8.578 0.030 1 298 33 33 HIS HA H 3.507 0.030 1 299 33 33 HIS HB2 H 2.569 0.030 2 300 33 33 HIS HB3 H 2.518 0.030 2 301 33 33 HIS HD2 H 5.474 0.030 1 302 33 33 HIS HE1 H 5.198 0.030 1 303 33 33 HIS C C 176.810 0.300 1 304 33 33 HIS CA C 59.701 0.300 1 305 33 33 HIS CB C 30.174 0.300 1 306 33 33 HIS CD2 C 116.292 0.300 1 307 33 33 HIS CE1 C 136.114 0.300 1 308 33 33 HIS N N 123.327 0.300 1 309 34 34 THR H H 8.064 0.030 1 310 34 34 THR HA H 3.967 0.030 1 311 34 34 THR HB H 4.176 0.030 1 312 34 34 THR HG2 H 1.118 0.030 1 313 34 34 THR C C 175.596 0.300 1 314 34 34 THR CA C 65.661 0.300 1 315 34 34 THR CB C 67.508 0.300 1 316 34 34 THR CG2 C 21.823 0.300 1 317 34 34 THR N N 117.143 0.300 1 318 35 35 ASN H H 6.796 0.030 1 319 35 35 ASN HA H 4.653 0.030 1 320 35 35 ASN HB2 H 2.113 0.030 2 321 35 35 ASN HB3 H 2.573 0.030 2 322 35 35 ASN HD21 H 8.580 0.030 2 323 35 35 ASN HD22 H 7.018 0.030 2 324 35 35 ASN C C 173.143 0.300 1 325 35 35 ASN CA C 52.931 0.300 1 326 35 35 ASN CB C 39.487 0.300 1 327 35 35 ASN N N 115.851 0.300 1 328 35 35 ASN ND2 N 118.098 0.300 1 329 36 36 LYS H H 7.825 0.030 1 330 36 36 LYS HA H 3.258 0.030 1 331 36 36 LYS HB2 H 2.036 0.030 2 332 36 36 LYS HB3 H 2.254 0.030 2 333 36 36 LYS HG2 H 1.209 0.030 2 334 36 36 LYS HG3 H 1.262 0.030 2 335 36 36 LYS HD2 H 1.470 0.030 2 336 36 36 LYS HD3 H 1.557 0.030 2 337 36 36 LYS HE2 H 2.951 0.030 2 338 36 36 LYS C C 175.450 0.300 1 339 36 36 LYS CA C 57.264 0.300 1 340 36 36 LYS CB C 27.623 0.300 1 341 36 36 LYS CG C 25.150 0.300 1 342 36 36 LYS CD C 29.122 0.300 1 343 36 36 LYS CE C 42.399 0.300 1 344 36 36 LYS N N 118.614 0.300 1 345 37 37 ARG H H 7.409 0.030 1 346 37 37 ARG HA H 4.914 0.030 1 347 37 37 ARG HB2 H 1.464 0.030 2 348 37 37 ARG HB3 H 1.750 0.030 2 349 37 37 ARG HG2 H 1.501 0.030 2 350 37 37 ARG HG3 H 1.407 0.030 2 351 37 37 ARG HD2 H 3.161 0.030 2 352 37 37 ARG HD3 H 3.209 0.030 2 353 37 37 ARG C C 173.095 0.300 1 354 37 37 ARG CA C 54.130 0.300 1 355 37 37 ARG CB C 34.547 0.300 1 356 37 37 ARG CG C 27.042 0.300 1 357 37 37 ARG CD C 43.231 0.300 1 358 37 37 ARG N N 117.048 0.300 1 359 38 38 ALA H H 7.262 0.030 1 360 38 38 ALA HA H 5.402 0.030 1 361 38 38 ALA HB H 0.667 0.030 1 362 38 38 ALA C C 175.474 0.300 1 363 38 38 ALA CA C 49.158 0.300 1 364 38 38 ALA CB C 21.850 0.300 1 365 38 38 ALA N N 122.071 0.300 1 366 39 39 GLN H H 9.369 0.030 1 367 39 39 GLN HA H 4.699 0.030 1 368 39 39 GLN HB2 H 2.215 0.030 2 369 39 39 GLN HB3 H 2.383 0.030 2 370 39 39 GLN HG2 H 2.622 0.030 2 371 39 39 GLN HG3 H 2.410 0.030 2 372 39 39 GLN HE21 H 7.674 0.030 2 373 39 39 GLN HE22 H 7.118 0.030 2 374 39 39 GLN C C 174.382 0.300 1 375 39 39 GLN CA C 54.528 0.300 1 376 39 39 GLN CB C 32.591 0.300 1 377 39 39 GLN CG C 32.283 0.300 1 378 39 39 GLN N N 114.178 0.300 1 379 39 39 GLN NE2 N 113.769 0.300 1 380 40 40 TYR H H 8.833 0.030 1 381 40 40 TYR HA H 4.874 0.030 1 382 40 40 TYR HB2 H 2.892 0.030 2 383 40 40 TYR HB3 H 3.523 0.030 2 384 40 40 TYR HD1 H 7.352 0.030 1 385 40 40 TYR HD2 H 7.352 0.030 1 386 40 40 TYR HE1 H 6.659 0.030 1 387 40 40 TYR HE2 H 6.659 0.030 1 388 40 40 TYR C C 175.523 0.300 1 389 40 40 TYR CA C 59.595 0.300 1 390 40 40 TYR CB C 38.203 0.300 1 391 40 40 TYR CD1 C 132.988 0.300 1 392 40 40 TYR CD2 C 132.988 0.300 1 393 40 40 TYR CE1 C 118.002 0.300 1 394 40 40 TYR CE2 C 118.002 0.300 1 395 40 40 TYR N N 120.309 0.300 1 396 41 41 ARG H H 7.533 0.030 1 397 41 41 ARG HA H 4.597 0.030 1 398 41 41 ARG HB2 H 1.754 0.030 1 399 41 41 ARG HB3 H 1.754 0.030 1 400 41 41 ARG HG2 H 1.678 0.030 2 401 41 41 ARG HG3 H 1.622 0.030 2 402 41 41 ARG HD2 H 3.191 0.030 2 403 41 41 ARG C C 174.795 0.300 1 404 41 41 ARG CA C 54.731 0.300 1 405 41 41 ARG CB C 31.905 0.300 1 406 41 41 ARG CG C 26.960 0.300 1 407 41 41 ARG CD C 43.443 0.300 1 408 41 41 ARG N N 118.237 0.300 1 409 42 42 HIS H H 8.743 0.030 1 410 42 42 HIS HA H 2.737 0.030 1 411 42 42 HIS HB2 H 2.635 0.030 2 412 42 42 HIS HB3 H 2.738 0.030 2 413 42 42 HIS HD2 H 7.073 0.030 1 414 42 42 HIS HE1 H 7.583 0.030 1 415 42 42 HIS C C 175.305 0.300 1 416 42 42 HIS CA C 55.411 0.300 1 417 42 42 HIS CB C 30.751 0.300 1 418 42 42 HIS CD2 C 118.975 0.300 1 419 42 42 HIS CE1 C 138.526 0.300 1 420 42 42 HIS N N 126.651 0.300 1 421 43 43 PRO HA H 3.776 0.030 1 422 43 43 PRO HB2 H 0.766 0.030 2 423 43 43 PRO HB3 H 0.377 0.030 2 424 43 43 PRO HG2 H 0.017 0.030 2 425 43 43 PRO HG3 H 0.575 0.030 2 426 43 43 PRO HD2 H 2.103 0.030 2 427 43 43 PRO HD3 H 1.575 0.030 2 428 43 43 PRO CA C 63.190 0.300 1 429 43 43 PRO CB C 30.502 0.300 1 430 43 43 PRO CG C 26.774 0.300 1 431 43 43 PRO CD C 49.478 0.300 1 432 44 44 SER H H 10.099 0.030 1 433 44 44 SER HA H 3.876 0.030 1 434 44 44 SER HB2 H 3.775 0.030 2 435 44 44 SER CA C 58.400 0.300 1 436 44 44 SER CB C 64.085 0.300 1 437 44 44 SER N N 118.725 0.300 1 438 45 45 GLY H H 7.877 0.030 1 439 45 45 GLY HA2 H 4.035 0.030 2 440 45 45 GLY HA3 H 3.910 0.030 2 441 45 45 GLY CA C 44.506 0.300 1 442 45 45 GLY N N 109.919 0.300 1 443 46 46 PRO HA H 4.427 0.030 1 444 46 46 PRO HB2 H 1.947 0.030 2 445 46 46 PRO HB3 H 2.251 0.030 2 446 46 46 PRO HG2 H 1.959 0.030 1 447 46 46 PRO HG3 H 1.959 0.030 1 448 46 46 PRO HD2 H 3.538 0.030 2 449 46 46 PRO CA C 63.096 0.300 1 450 46 46 PRO CB C 32.167 0.300 1 451 46 46 PRO CG C 27.078 0.300 1 452 46 46 PRO CD C 49.732 0.300 1 453 47 47 SER HA H 4.417 0.030 1 454 47 47 SER HB2 H 3.863 0.030 1 455 47 47 SER HB3 H 3.863 0.030 1 456 47 47 SER C C 174.625 0.300 1 457 47 47 SER CA C 58.467 0.300 1 458 47 47 SER CB C 63.552 0.300 1 459 48 48 SER H H 8.234 0.030 1 460 48 48 SER HA H 4.449 0.030 1 461 48 48 SER HB2 H 3.819 0.030 1 462 48 48 SER HB3 H 3.819 0.030 1 463 48 48 SER C C 173.823 0.300 1 464 48 48 SER CA C 58.326 0.300 1 465 48 48 SER CB C 64.047 0.300 1 466 48 48 SER N N 117.482 0.300 1 467 49 49 GLY H H 8.038 0.030 1 468 49 49 GLY C C 178.971 0.300 1 469 49 49 GLY CA C 46.195 0.300 1 470 49 49 GLY N N 116.688 0.300 1 stop_ save_