data_6721 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first WW domain of FBP11 ; _BMRB_accession_number 6721 _BMRB_flat_file_name bmr6721.str _Entry_type original _Submission_date 2005-06-30 _Accession_date 2005-07-21 _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 Kato Y. . . 2 Hino Y. . . 3 Tanokura M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 "13C chemical shifts" 97 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-24 original author . stop_ _Original_release_date 2006-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and binding specificity of FBP11/HYPA WW domain as Group-II/III' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16463264 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kato Y. . . 2 Hino Y. . . 3 Nagata K. . . 4 Tanokura M. . . stop_ _Journal_abbreviation Proteins _Journal_volume 63 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 227 _Page_last 234 _Year 2006 _Details . loop_ _Keyword 'beta sheet' 'Structural Genomics' NPPSFA 'National Project on Protein Structural and Functional Analyses' 'RIKEN Structural Genomics/Proteomics Initiative' RSGI stop_ save_ ################################## # Molecular system description # ################################## save_system_FBP11_WW1 _Saveframe_category molecular_system _Mol_system_name 'huntingtin-interacting protein HYPA/FBP11' _Abbreviation_common 'FBP11 WW1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'huntingtin-interacting protein HYPA/FBP11' $FBP11_WW1 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_FBP11_WW1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'FBP11 WW1' _Abbreviation_common 'FBP11 WW1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GSWTEHKSPDGRTYYYNTET KQSTWEKPDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 GLY 2 11 SER 3 12 TRP 4 13 THR 5 14 GLU 6 15 HIS 7 16 LYS 8 17 SER 9 18 PRO 10 19 ASP 11 20 GLY 12 21 ARG 13 22 THR 14 23 TYR 15 24 TYR 16 25 TYR 17 26 ASN 18 27 THR 19 28 GLU 20 29 THR 21 30 LYS 22 31 GLN 23 32 SER 24 33 THR 25 34 TRP 26 35 GLU 27 36 LYS 28 37 PRO 29 38 ASP 30 39 ASP 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 6558 FBP11WW1 93.33 41 100.00 100.00 4.52e-11 PDB 1YWI "Structure Of The Fbp11ww1 Domain Complexed To The Peptide Apptppplpp" 93.33 41 100.00 100.00 4.52e-11 PDB 1YWJ "Structure Of The Fbp11ww1 Domain" 93.33 41 100.00 100.00 4.52e-11 PDB 1ZR7 "Solution Structure Of The First Ww Domain Of Fbp11" 100.00 30 100.00 100.00 6.41e-12 PDB 2DYF "Solution Structure Of The First Ww Domain Of Fbp11 HYPA (Fbp11 Ww1) Complexed With A Pl (Pplp) Motif Peptide Ligand" 100.00 30 100.00 100.00 6.41e-12 GB AAC27502 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 93.33 167 100.00 100.00 5.45e-11 GB EHH21390 "hypothetical protein EGK_04442 [Macaca mulatta]" 93.33 993 100.00 100.00 2.73e-10 REF XP_007951755 "PREDICTED: LOW QUALITY PROTEIN: pre-mRNA-processing factor 40 homolog A-like [Orycteropus afer afer]" 93.33 814 100.00 100.00 2.82e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FBP11_WW1 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 $FBP11_WW1 'recombinant technology' . . . . . 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 $FBP11_WW1 1.5 mM '[U-15N; U-13C]' 'phosphate buffer' 50 mM . NaCl 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' refinement stop_ _Details Guntert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH temperature 298 . K 'ionic strength' 0.175 . M 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 _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251477594 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101340619 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 'huntingtin-interacting protein HYPA/FBP11' _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 . 2 SER H H 8.741 0.001 1 2 . 2 SER HA H 4.573 0.003 1 3 . 2 SER HB2 H 3.847 0.002 1 4 . 2 SER HB3 H 3.732 0.003 1 5 . 2 SER CA C 58.847 0.026 1 6 . 2 SER CB C 63.938 0.017 1 7 . 2 SER N N 115.817 0.007 1 8 . 3 TRP H H 8.347 0.002 1 9 . 3 TRP HA H 5.254 0.003 1 10 . 3 TRP HB2 H 3.265 0.001 1 11 . 3 TRP HB3 H 3.118 0.001 1 12 . 3 TRP HD1 H 7.356 0.000 1 13 . 3 TRP HE1 H 10.351 0.002 1 14 . 3 TRP HE3 H 7.407 0.001 1 15 . 3 TRP HZ2 H 7.542 0.002 1 16 . 3 TRP HZ3 H 7.020 0.002 1 17 . 3 TRP HH2 H 7.086 0.003 1 18 . 3 TRP CA C 56.998 0.014 1 19 . 3 TRP CB C 31.172 0.009 1 20 . 3 TRP CD1 C 128.492 0.007 1 21 . 3 TRP CE3 C 120.674 0.004 1 22 . 3 TRP CZ2 C 114.953 0.010 1 23 . 3 TRP CZ3 C 123.578 0.047 1 24 . 3 TRP CH2 C 124.800 0.062 1 25 . 3 TRP N N 120.882 0.004 1 26 . 3 TRP NE1 N 129.876 0.000 1 27 . 4 THR H H 9.414 0.005 1 28 . 4 THR HA H 4.837 0.002 1 29 . 4 THR HB H 4.252 0.003 1 30 . 4 THR HG2 H 1.318 0.002 1 31 . 4 THR CA C 60.370 0.014 1 32 . 4 THR CB C 72.051 0.016 1 33 . 4 THR CG2 C 22.257 0.012 1 34 . 4 THR N N 116.491 0.007 1 35 . 5 GLU H H 8.735 0.001 1 36 . 5 GLU HA H 4.578 0.001 1 37 . 5 GLU HB2 H 1.873 0.003 1 38 . 5 GLU HB3 H 1.873 0.003 1 39 . 5 GLU HG2 H 2.093 0.003 1 40 . 5 GLU HG3 H 2.093 0.003 1 41 . 5 GLU CA C 55.631 0.018 1 42 . 5 GLU CB C 30.461 0.040 1 43 . 5 GLU CG C 33.871 0.020 1 44 . 5 GLU N N 124.140 0.012 1 45 . 6 HIS H H 8.680 0.002 1 46 . 6 HIS HA H 4.577 0.003 1 47 . 6 HIS HB2 H 2.726 0.002 1 48 . 6 HIS HB3 H 1.544 0.003 1 49 . 6 HIS HD2 H 6.830 0.000 1 50 . 6 HIS HE1 H 8.494 0.001 1 51 . 6 HIS CA C 53.854 0.057 1 52 . 6 HIS CB C 32.483 0.025 1 53 . 6 HIS CD2 C 119.186 0.000 1 54 . 6 HIS CE1 C 136.777 0.000 1 55 . 6 HIS N N 122.430 0.019 1 56 . 7 LYS H H 8.413 0.003 1 57 . 7 LYS HA H 5.133 0.001 1 58 . 7 LYS HB2 H 1.719 0.002 1 59 . 7 LYS HB3 H 1.719 0.002 1 60 . 7 LYS HG2 H 1.412 0.002 1 61 . 7 LYS HG3 H 1.412 0.002 1 62 . 7 LYS HD2 H 1.607 0.000 1 63 . 7 LYS HD3 H 1.607 0.000 1 64 . 7 LYS HE2 H 2.938 0.005 1 65 . 7 LYS HE3 H 2.938 0.005 1 66 . 7 LYS CA C 55.079 0.012 1 67 . 7 LYS CB C 34.832 0.004 1 68 . 7 LYS CG C 24.934 0.035 1 69 . 7 LYS CD C 29.371 0.000 1 70 . 7 LYS CE C 42.104 0.026 1 71 . 7 LYS N N 119.877 0.019 1 72 . 8 SER H H 9.390 0.001 1 73 . 8 SER HA H 4.989 0.003 1 74 . 8 SER HB2 H 4.490 0.001 1 75 . 8 SER HB3 H 4.197 0.002 1 76 . 8 SER CA C 57.317 0.020 1 77 . 8 SER CB C 63.520 0.016 1 78 . 8 SER N N 121.465 0.015 1 79 . 9 PRO HA H 4.447 0.002 1 80 . 9 PRO HB2 H 2.455 0.001 1 81 . 9 PRO HB3 H 1.932 0.004 1 82 . 9 PRO HG2 H 2.060 0.005 1 83 . 9 PRO HG3 H 2.060 0.005 1 84 . 9 PRO HD2 H 3.935 0.003 1 85 . 9 PRO HD3 H 3.838 0.000 1 86 . 9 PRO CA C 65.817 0.022 1 87 . 9 PRO CB C 32.011 0.049 1 88 . 9 PRO CG C 28.145 0.028 1 89 . 9 PRO CD C 51.323 0.006 1 90 . 10 ASP H H 7.955 0.002 1 91 . 10 ASP HA H 4.707 0.002 1 92 . 10 ASP HB2 H 2.806 0.002 1 93 . 10 ASP HB3 H 3.071 0.002 1 94 . 10 ASP CA C 53.198 0.003 1 95 . 10 ASP CB C 39.571 0.021 1 96 . 10 ASP N N 112.832 0.006 1 97 . 11 GLY H H 8.402 0.001 1 98 . 11 GLY HA2 H 4.373 0.001 1 99 . 11 GLY HA3 H 3.705 0.001 1 100 . 11 GLY CA C 45.686 0.006 1 101 . 11 GLY N N 108.549 0.004 1 102 . 12 ARG H H 7.830 0.001 1 103 . 12 ARG HA H 4.557 0.003 1 104 . 12 ARG HB2 H 2.063 0.002 1 105 . 12 ARG HB3 H 2.063 0.002 1 106 . 12 ARG HG2 H 1.689 0.003 1 107 . 12 ARG HG3 H 1.689 0.003 1 108 . 12 ARG HD2 H 2.925 0.001 1 109 . 12 ARG HD3 H 2.925 0.001 1 110 . 12 ARG CA C 56.653 0.032 1 111 . 12 ARG CB C 32.303 0.030 1 112 . 12 ARG CG C 27.663 0.011 1 113 . 12 ARG CD C 43.725 0.006 1 114 . 12 ARG N N 121.284 0.009 1 115 . 13 THR H H 8.811 0.002 1 116 . 13 THR HA H 4.904 0.004 1 117 . 13 THR HB H 4.037 0.003 1 118 . 13 THR HG2 H 0.946 0.002 1 119 . 13 THR CA C 63.211 0.008 1 120 . 13 THR CB C 70.442 0.005 1 121 . 13 THR CG2 C 22.186 0.003 1 122 . 13 THR N N 120.780 0.006 1 123 . 14 TYR H H 8.709 0.001 1 124 . 14 TYR HA H 4.863 0.002 1 125 . 14 TYR HB2 H 2.414 0.002 1 126 . 14 TYR HB3 H 2.414 0.002 1 127 . 14 TYR HD1 H 6.805 0.002 1 128 . 14 TYR HD2 H 6.805 0.002 1 129 . 14 TYR HE1 H 6.450 0.002 1 130 . 14 TYR HE2 H 6.450 0.002 1 131 . 14 TYR CA C 55.765 0.013 1 132 . 14 TYR CB C 39.901 0.018 1 133 . 14 TYR CD1 C 133.961 0.000 1 134 . 14 TYR CE1 C 117.718 0.016 1 135 . 14 TYR N N 122.658 0.016 1 136 . 15 TYR H H 9.002 0.001 1 137 . 15 TYR HA H 5.309 0.003 1 138 . 15 TYR HB2 H 2.895 0.002 1 139 . 15 TYR HB3 H 2.756 0.003 1 140 . 15 TYR HD1 H 6.873 0.003 1 141 . 15 TYR HD2 H 6.873 0.003 1 142 . 15 TYR HE1 H 6.713 0.001 1 143 . 15 TYR HE2 H 6.713 0.001 1 144 . 15 TYR CA C 56.896 0.004 1 145 . 15 TYR CB C 41.118 0.019 1 146 . 15 TYR CD1 C 133.693 0.000 1 147 . 15 TYR CE1 C 117.710 0.007 1 148 . 15 TYR N N 118.849 0.008 1 149 . 16 TYR H H 9.376 0.002 1 150 . 16 TYR HA H 5.591 0.002 1 151 . 16 TYR HB2 H 2.738 0.001 1 152 . 16 TYR HB3 H 2.738 0.001 1 153 . 16 TYR HD1 H 6.990 0.002 1 154 . 16 TYR HD2 H 6.990 0.002 1 155 . 16 TYR HE1 H 6.658 0.002 1 156 . 16 TYR HE2 H 6.658 0.002 1 157 . 16 TYR CA C 56.482 0.009 1 158 . 16 TYR CB C 42.913 0.015 1 159 . 16 TYR CD1 C 133.462 0.000 1 160 . 16 TYR CE1 C 117.927 0.033 1 161 . 16 TYR N N 123.764 0.002 1 162 . 17 ASN H H 8.268 0.001 1 163 . 17 ASN HA H 4.564 0.003 1 164 . 17 ASN HB2 H 2.373 0.001 1 165 . 17 ASN HB3 H 0.249 0.003 1 166 . 17 ASN CA C 51.662 0.020 1 167 . 17 ASN CB C 38.388 0.038 1 168 . 17 ASN N N 129.913 0.003 1 169 . 17 ASN ND2 N 112.091 0.000 1 170 . 17 ASN HD21 H 6.837 0.002 1 171 . 17 ASN HD22 H 6.837 0.002 1 172 . 18 THR H H 8.381 0.001 1 173 . 18 THR HA H 3.815 0.001 1 174 . 18 THR HB H 4.362 0.002 1 175 . 18 THR HG2 H 1.437 0.002 1 176 . 18 THR CA C 64.310 0.059 1 177 . 18 THR CB C 68.930 0.005 1 178 . 18 THR CG2 C 22.508 0.008 1 179 . 18 THR N N 116.753 0.001 1 180 . 19 GLU H H 8.216 0.000 1 181 . 19 GLU HA H 4.355 0.000 1 182 . 19 GLU HB2 H 2.108 0.002 1 183 . 19 GLU HB3 H 2.108 0.002 1 184 . 19 GLU HG2 H 2.371 0.000 1 185 . 19 GLU HG3 H 2.371 0.000 1 186 . 19 GLU CA C 57.861 0.007 1 187 . 19 GLU CB C 29.263 0.009 1 188 . 19 GLU N N 120.305 0.000 1 189 . 20 THR H H 7.674 0.000 1 190 . 20 THR HA H 4.195 0.004 1 191 . 20 THR HB H 4.285 0.005 1 192 . 20 THR HG2 H 1.035 0.002 1 193 . 20 THR CA C 61.765 0.007 1 194 . 20 THR CB C 69.989 0.012 1 195 . 20 THR CG2 C 21.346 0.003 1 196 . 20 THR N N 108.816 0.003 1 197 . 21 LYS H H 8.042 0.001 1 198 . 21 LYS HA H 3.700 0.003 1 199 . 21 LYS HB2 H 2.112 0.005 1 200 . 21 LYS HB3 H 2.112 0.005 1 201 . 21 LYS HG2 H 1.280 0.005 1 202 . 21 LYS HG3 H 1.280 0.005 1 203 . 21 LYS HD2 H 1.672 0.005 1 204 . 21 LYS HD3 H 1.672 0.005 1 205 . 21 LYS HE2 H 3.023 0.001 1 206 . 21 LYS HE3 H 3.023 0.001 1 207 . 21 LYS CA C 57.594 0.009 1 208 . 21 LYS CB C 29.039 0.024 1 209 . 21 LYS CG C 25.378 0.013 1 210 . 21 LYS CD C 29.364 0.015 1 211 . 21 LYS CE C 42.575 0.016 1 212 . 21 LYS N N 116.858 0.018 1 213 . 22 GLN H H 7.155 0.001 1 214 . 22 GLN HA H 4.475 0.003 1 215 . 22 GLN HB2 H 2.134 0.003 1 216 . 22 GLN HB3 H 1.776 0.002 1 217 . 22 GLN HG2 H 2.384 0.004 1 218 . 22 GLN HG3 H 2.384 0.004 1 219 . 22 GLN HE21 H 7.035 0.007 1 220 . 22 GLN HE22 H 7.638 0.003 1 221 . 22 GLN CA C 55.465 0.025 1 222 . 22 GLN CB C 31.362 0.028 1 223 . 22 GLN CG C 34.160 0.008 1 224 . 22 GLN N N 117.974 0.002 1 225 . 22 GLN NE2 N 113.045 0.007 1 226 . 23 SER H H 8.585 0.000 1 227 . 23 SER HA H 6.021 0.001 1 228 . 23 SER HB2 H 3.737 0.001 1 229 . 23 SER HB3 H 3.737 0.001 1 230 . 23 SER CA C 57.351 0.012 1 231 . 23 SER CB C 66.228 0.008 1 232 . 23 SER N N 116.385 0.002 1 233 . 24 THR H H 9.250 0.005 1 234 . 24 THR HA H 4.813 0.004 1 235 . 24 THR HB H 4.291 0.002 1 236 . 24 THR HG2 H 1.118 0.002 1 237 . 24 THR CA C 60.059 0.011 1 238 . 24 THR CB C 70.155 0.046 1 239 . 24 THR CG2 C 20.605 0.019 1 240 . 24 THR N N 117.266 0.018 1 241 . 25 TRP H H 8.505 0.002 1 242 . 25 TRP HA H 5.078 0.002 1 243 . 25 TRP HB2 H 3.693 0.003 1 244 . 25 TRP HB3 H 3.203 0.003 1 245 . 25 TRP HD1 H 7.412 0.000 1 246 . 25 TRP HE1 H 10.140 0.001 1 247 . 25 TRP HE3 H 7.997 0.003 1 248 . 25 TRP HZ2 H 7.372 0.001 1 249 . 25 TRP HZ3 H 7.018 0.002 1 250 . 25 TRP HH2 H 7.146 0.002 1 251 . 25 TRP CA C 58.175 0.016 1 252 . 25 TRP CB C 30.378 0.029 1 253 . 25 TRP CD1 C 127.905 0.054 1 254 . 25 TRP CE3 C 121.800 0.028 1 255 . 25 TRP CZ2 C 114.706 0.001 1 256 . 25 TRP CZ3 C 122.195 0.055 1 257 . 25 TRP CH2 C 124.616 0.011 1 258 . 25 TRP N N 124.840 0.002 1 259 . 25 TRP NE1 N 128.975 0.000 1 260 . 26 GLU H H 8.136 0.001 1 261 . 26 GLU HA H 4.545 0.003 1 262 . 26 GLU HB2 H 1.963 0.002 1 263 . 26 GLU HB3 H 1.848 0.001 1 264 . 26 GLU HG2 H 2.376 0.003 1 265 . 26 GLU HG3 H 2.376 0.003 1 266 . 26 GLU CA C 54.775 0.015 1 267 . 26 GLU CB C 29.996 0.021 1 268 . 26 GLU CG C 33.362 0.010 1 269 . 26 GLU N N 120.081 0.003 1 270 . 27 LYS HA H 3.125 0.005 1 271 . 27 LYS HB2 H 1.463 0.006 1 272 . 27 LYS HB3 H 1.382 0.005 1 273 . 27 LYS HG2 H 1.120 0.002 1 274 . 27 LYS HG3 H 0.928 0.005 1 275 . 27 LYS HD2 H 1.547 0.000 1 276 . 27 LYS HD3 H 1.547 0.000 1 277 . 27 LYS CA C 54.752 0.008 1 278 . 27 LYS CB C 32.632 0.028 1 279 . 27 LYS CG C 24.261 0.024 1 280 . 27 LYS CD C 29.514 0.045 1 281 . 28 PRO HA H 4.037 0.002 1 282 . 28 PRO HB2 H 1.322 0.002 1 283 . 28 PRO HB3 H 1.241 0.006 1 284 . 28 PRO HG2 H 0.805 0.001 1 285 . 28 PRO HG3 H 0.497 0.002 1 286 . 28 PRO HD2 H 2.666 0.006 1 287 . 28 PRO HD3 H 2.405 0.003 1 288 . 28 PRO CA C 62.674 0.011 1 289 . 28 PRO CB C 32.024 0.050 1 290 . 28 PRO CG C 26.224 0.007 1 291 . 28 PRO CD C 50.524 0.011 1 292 . 29 ASP H H 8.331 0.001 1 293 . 29 ASP HA H 4.623 0.003 1 294 . 29 ASP HB2 H 2.786 0.000 1 295 . 29 ASP HB3 H 2.832 0.000 1 296 . 29 ASP CA C 53.144 0.016 1 297 . 29 ASP CB C 38.846 0.021 1 298 . 29 ASP N N 119.563 0.010 1 299 . 30 ASP H H 7.952 0.001 1 300 . 30 ASP HA H 4.578 0.002 1 301 . 30 ASP HB2 H 2.871 0.003 1 302 . 30 ASP HB3 H 2.871 0.003 1 303 . 30 ASP CA C 53.123 0.000 1 304 . 30 ASP CB C 39.969 0.018 1 305 . 30 ASP N N 122.800 0.009 1 stop_ save_