data_25349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nedd4 WW3 ; _BMRB_accession_number 25349 _BMRB_flat_file_name bmr25349.str _Entry_type original _Submission_date 2014-11-17 _Accession_date 2014-11-17 _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 Lecher Justin . . 2 Dingley 'Andrew J.' . . 3 Panwalkar Vineet . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 "13C chemical shifts" 184 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-10 update BMRB 'update entry citation' 2016-01-25 original author 'original release' stop_ _Original_release_date 2016-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Nedd4-1 WW Domain Recognizes the PY Motif Peptide through Coupled Folding and Binding Equilibria ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26685112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Panwalkar Vineet . . 2 Neudecker Philipp . . 3 Schmitz Michael . . 4 Lecher Justin . . 5 Schulte Marianne . . 6 Medini Karima . . 7 Stoldt Matthias . . 8 Brimble Margaret A. . 9 Willbold Dieter . . 10 Dingley Andrew J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 659 _Page_last 674 _Year 2016 _Details . loop_ _Keyword NMR 'Protein dynamics' 'Protein structure' 'Protein-peptide complex' 'WW domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name WW3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E3 ubiquitin-protein ligase Nedd4' $E3_ubiquitin-protein_ligase_Nedd4 stop_ _System_molecular_weight 4966.6205 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_E3_ubiquitin-protein_ligase_Nedd4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E3_ubiquitin-protein_ligase_Nedd4 _Molecular_mass 4966.6205 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; GSMEQGFLPKGWEVRHAPNG RPFFIDHNTKTTTWEDPRLK IPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 MET 4 4 GLU 5 5 GLN 6 6 GLY 7 7 PHE 8 8 LEU 9 9 PRO 10 10 LYS 11 11 GLY 12 12 TRP 13 13 GLU 14 14 VAL 15 15 ARG 16 16 HIS 17 17 ALA 18 18 PRO 19 19 ASN 20 20 GLY 21 21 ARG 22 22 PRO 23 23 PHE 24 24 PHE 25 25 ILE 26 26 ASP 27 27 HIS 28 28 ASN 29 29 THR 30 30 LYS 31 31 THR 32 32 THR 33 33 THR 34 34 TRP 35 35 GLU 36 36 ASP 37 37 PRO 38 38 ARG 39 39 LEU 40 40 LYS 41 41 ILE 42 42 PRO 43 43 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProt P46934 'E3 ubiquitin-protein ligase NEDD4' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E3_ubiquitin-protein_ligase_Nedd4 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 $E3_ubiquitin-protein_ligase_Nedd4 'recombinant technology' 'Escherichia coli' Escherichia coli 'Rosetta (DE3) pLysS' pGEX2TK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E3_ubiquitin-protein_ligase_Nedd4 1.5 mM '[U-13C; U-15N]' Na2HPO4 20.0 mM 'natural abundance' NaCl 50.0 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVANCE_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 599 _Details . save_ save_Agilent_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC/HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM Sodium Phosphate, 50 mM NaCl, pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 6.500 . pH pressure 1.000 . atm temperature 298.000 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCO' '2D 1H-13C HSQC/HMQC' '2D 1H-15N HSQC/HMQC' '3D 1H-13C NOESY aromatic' 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 'E3 ubiquitin-protein ligase Nedd4' _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 2 SER HA H 4.791 0.002 1 2 2 2 SER CA C 54.657 0.2 1 3 3 3 MET H H 7.506 0.003 1 4 3 3 MET HA H 4.469 0.007 1 5 3 3 MET HB2 H 2.594 0.01 2 6 3 3 MET HB3 H 2.525 0.007 2 7 3 3 MET HG2 H 2.019 0.006 2 8 3 3 MET HG3 H 2.082 0.005 2 9 3 3 MET C C 176.602 0.2 1 10 3 3 MET CA C 56.014 0.073 1 11 3 3 MET CB C 32.088 0.051 1 12 3 3 MET CG C 32.577 0.066 1 13 3 3 MET N N 121.815 0.117 1 14 4 4 GLU H H 8.479 0.006 1 15 4 4 GLU HA H 4.216 0.007 1 16 4 4 GLU HB2 H 2.035 0.011 2 17 4 4 GLU HB3 H 1.952 0.018 2 18 4 4 GLU HG2 H 2.259 0.008 2 19 4 4 GLU HG3 H 2.147 0.05 2 20 4 4 GLU C C 176.648 0.2 1 21 4 4 GLU CA C 56.984 0.139 1 22 4 4 GLU CB C 29.948 0.053 1 23 4 4 GLU CG C 36.502 0.078 1 24 4 4 GLU N N 121.746 0.073 1 25 5 5 GLN H H 8.283 0.006 1 26 5 5 GLN HA H 4.29 0.007 1 27 5 5 GLN HB2 H 1.956 0.008 2 28 5 5 GLN HB3 H 2.092 0.007 2 29 5 5 GLN HE21 H 7.52 0.01 1 30 5 5 GLN HE22 H 6.873 0.007 1 31 5 5 GLN HG2 H 2.347 0.005 2 32 5 5 GLN HG3 H 2.347 0.004 2 33 5 5 GLN C C 176.36 0.2 1 34 5 5 GLN CA C 56.023 0.117 1 35 5 5 GLN CB C 29.661 0.029 1 36 5 5 GLN CG C 34.038 0.046 1 37 5 5 GLN N N 120.36 0.067 1 38 5 5 GLN NE2 N 112.274 0.023 1 39 6 6 GLY H H 8.273 0.005 1 40 6 6 GLY HA2 H 3.860 0.005 2 41 6 6 GLY HA3 H 3.859 0.002 2 42 6 6 GLY C C 173.805 0.2 1 43 6 6 GLY CA C 45.259 0.111 1 44 6 6 GLY N N 108.725 0.07 1 45 7 7 PHE H H 8.013 0.007 1 46 7 7 PHE HA H 4.634 0.034 1 47 7 7 PHE HB2 H 3.173 0.008 2 48 7 7 PHE HB3 H 2.955 0.008 2 49 7 7 PHE HD1 H 7.256 0.007 1 50 7 7 PHE HD2 H 7.256 0.007 1 51 7 7 PHE HE1 H 7.356 0.007 1 52 7 7 PHE HE2 H 7.356 0.007 1 53 7 7 PHE C C 175.855 0.2 1 54 7 7 PHE CA C 57.204 0.075 1 55 7 7 PHE CB C 39.549 0.107 1 56 7 7 PHE CD1 C 131.69 0.023 1 57 7 7 PHE CD2 C 131.69 0.023 1 58 7 7 PHE CE1 C 131.53 0.2 1 59 7 7 PHE CE2 C 131.53 0.2 1 60 7 7 PHE N N 119.228 0.088 1 61 8 8 LEU H H 8.47 0.011 1 62 8 8 LEU HA H 4.256 0.007 1 63 8 8 LEU HB2 H 1.683 0.005 2 64 8 8 LEU HB3 H 1.481 0.005 2 65 8 8 LEU HD1 H 0.801 0.002 2 66 8 8 LEU HD2 H 0.801 0.002 2 67 8 8 LEU HG H 0.981 0.004 1 68 8 8 LEU CA C 52.639 0.126 1 69 8 8 LEU CB C 42.311 0.108 1 70 8 8 LEU CD1 C 24.11 0.025 1 71 8 8 LEU CD2 C 24.104 0.033 1 72 8 8 LEU CG C 25.808 0.009 1 73 8 8 LEU N N 123.647 0.071 1 74 9 9 PRO HA H 4.442 0.005 1 75 9 9 PRO HB2 H 2.355 0.003 2 76 9 9 PRO HB3 H 1.853 0.005 2 77 9 9 PRO HD2 H 3.363 0.005 2 78 9 9 PRO HD3 H 2.718 0.004 2 79 9 9 PRO HG2 H 1.268 0.007 2 80 9 9 PRO HG3 H 1.638 0.002 2 81 9 9 PRO C C 175.81 0.2 1 82 9 9 PRO CA C 62.015 0.076 1 83 9 9 PRO CB C 31.417 0.022 1 84 9 9 PRO CD C 50.079 0.029 1 85 9 9 PRO CG C 27.051 0.023 1 86 10 10 LYS H H 8.445 0.004 1 87 10 10 LYS HA H 4.196 0.006 1 88 10 10 LYS HB2 H 1.872 0.011 2 89 10 10 LYS HB3 H 1.875 0.008 2 90 10 10 LYS HD2 H 1.758 0.007 2 91 10 10 LYS HD3 H 1.772 0.033 2 92 10 10 LYS HE2 H 3.038 0.017 2 93 10 10 LYS HE3 H 3.039 0.018 2 94 10 10 LYS HG2 H 1.592 0.022 2 95 10 10 LYS HG3 H 1.568 0.034 2 96 10 10 LYS C C 178.511 0.2 1 97 10 10 LYS CA C 58.233 0.041 1 98 10 10 LYS CB C 32.512 0.035 1 99 10 10 LYS CD C 29.344 0.04 1 100 10 10 LYS CE C 42.283 0.086 1 101 10 10 LYS CG C 24.769 0.024 1 102 10 10 LYS N N 121.478 0.062 1 103 11 11 GLY H H 9.071 0.005 1 104 11 11 GLY HA2 H 4.313 0.007 2 105 11 11 GLY HA3 H 3.849 0.008 2 106 11 11 GLY C C 172.921 0.2 1 107 11 11 GLY CA C 45.879 0.108 1 108 11 11 GLY N N 113.615 0.065 1 109 12 12 TRP H H 7.906 0.005 1 110 12 12 TRP HA H 5.834 0.008 1 111 12 12 TRP HB2 H 3.308 0.014 2 112 12 12 TRP HB3 H 3.101 0.008 2 113 12 12 TRP HD1 H 7.052 0.006 1 114 12 12 TRP HE1 H 10.347 0.004 1 115 12 12 TRP HE3 H 7.335 0.018 1 116 12 12 TRP HH2 H 7.134 0.013 1 117 12 12 TRP HZ2 H 7.385 0.016 1 118 12 12 TRP HZ3 H 6.962 0.007 1 119 12 12 TRP C C 176.846 0.2 1 120 12 12 TRP CA C 56.65 0.088 1 121 12 12 TRP CB C 31.262 0.034 1 122 12 12 TRP CD1 C 126.924 0.024 1 123 12 12 TRP CE3 C 119.304 0.024 1 124 12 12 TRP CH2 C 124.139 0.015 1 125 12 12 TRP CZ2 C 115.251 0.015 1 126 12 12 TRP CZ3 C 119.015 0.045 1 127 12 12 TRP N N 118.746 0.074 1 128 12 12 TRP NE1 N 130.156 0.04 1 129 13 13 GLU H H 9.347 0.006 1 130 13 13 GLU HA H 4.81 0.015 1 131 13 13 GLU HB2 H 2.36 0.007 1 132 13 13 GLU HB3 H 2.36 0.007 1 133 13 13 GLU HG2 H 2.128 0.02 2 134 13 13 GLU HG3 H 2.127 0.02 2 135 13 13 GLU C C 173.954 0.2 1 136 13 13 GLU CA C 54.909 0.1 1 137 13 13 GLU CB C 34.138 0.057 1 138 13 13 GLU CG C 36.619 0.056 1 139 13 13 GLU N N 121.833 0.074 1 140 14 14 VAL H H 8.545 0.006 1 141 14 14 VAL HA H 4.637 0.009 1 142 14 14 VAL HB H 1.897 0.007 1 143 14 14 VAL HG1 H 0.65 0.003 2 144 14 14 VAL HG2 H 0.781 0.007 2 145 14 14 VAL C C 174.416 0.2 1 146 14 14 VAL CA C 60.025 0.075 1 147 14 14 VAL CB C 33.861 0.067 1 148 14 14 VAL CG1 C 22.462 0.009 2 149 14 14 VAL CG2 C 19.752 0.03 2 150 14 14 VAL N N 123.137 0.074 1 151 15 15 ARG H H 8.246 0.006 1 152 15 15 ARG HA H 4.314 0.006 1 153 15 15 ARG HB2 H 1.296 0.004 2 154 15 15 ARG HB3 H 0.211 0.005 2 155 15 15 ARG HD2 H 3.141 0.011 2 156 15 15 ARG HD3 H 2.93 0.005 2 157 15 15 ARG HE H 7.125 0.041 1 158 15 15 ARG HG2 H 1.187 0.004 2 159 15 15 ARG HG3 H 1.297 0.01 2 160 15 15 ARG C C 173.405 0.2 1 161 15 15 ARG CA C 53.582 0.077 1 162 15 15 ARG CB C 33.831 0.046 1 163 15 15 ARG CD C 43.354 0.107 1 164 15 15 ARG CG C 27.541 0.049 1 165 15 15 ARG N N 127.139 0.059 1 166 15 15 ARG NE N 116.081 0.2 1 167 16 16 HIS H H 8.197 0.007 1 168 16 16 HIS HA H 4.956 0.013 1 169 16 16 HIS HB2 H 2.858 0.008 2 170 16 16 HIS HB3 H 2.858 0.008 2 171 16 16 HIS HD2 H 6.932 0.01 1 172 16 16 HIS HE1 H 7.961 0.006 1 173 16 16 HIS C C 175.392 0.2 1 174 16 16 HIS CA C 56.284 0.034 1 175 16 16 HIS CB C 31.783 0.054 1 176 16 16 HIS CD2 C 120.225 0.063 1 177 16 16 HIS N N 115.693 0.071 1 178 17 17 ALA H H 9.095 0.005 1 179 17 17 ALA HA H 4.681 0.012 1 180 17 17 ALA HB H 1.824 0.005 1 181 17 17 ALA CA C 50.955 0.184 1 182 17 17 ALA CB C 17.816 0.034 1 183 17 17 ALA N N 127.216 0.085 1 184 18 18 PRO HA H 4.363 0.006 1 185 18 18 PRO HB2 H 2.393 0.008 2 186 18 18 PRO HB3 H 1.842 0.012 2 187 18 18 PRO HD2 H 3.712 0.018 2 188 18 18 PRO HD3 H 3.713 0.015 2 189 18 18 PRO HG2 H 1.973 0.017 2 190 18 18 PRO HG3 H 1.963 0.004 2 191 18 18 PRO C C 176.801 0.2 1 192 18 18 PRO CA C 65.484 0.06 1 193 18 18 PRO CB C 31.604 0.055 1 194 18 18 PRO CD C 50.543 0.2 1 195 18 18 PRO CG C 27.892 0.048 1 196 19 19 ASN H H 7.732 0.008 1 197 19 19 ASN HA H 4.656 0.009 1 198 19 19 ASN HB2 H 3.246 0.007 1 199 19 19 ASN HB3 H 2.88 0.005 1 200 19 19 ASN HD21 H 7.525 0.003 1 201 19 19 ASN HD22 H 6.394 0.005 1 202 19 19 ASN C C 176.337 0.2 1 203 19 19 ASN CB C 37.467 0.082 1 204 19 19 ASN N N 112.324 0.077 1 205 19 19 ASN ND2 N 109.101 0.023 1 206 20 20 GLY H H 8.577 0.005 1 207 20 20 GLY HA2 H 4.350 0.005 2 208 20 20 GLY HA3 H 3.725 0.009 2 209 20 20 GLY C C 174.207 0.2 1 210 20 20 GLY CA C 45.235 0.155 1 211 20 20 GLY N N 108.672 0.074 1 212 21 21 ARG H H 7.813 0.01 1 213 21 21 ARG HA H 4.724 0.005 1 214 21 21 ARG HB2 H 2.029 0.008 2 215 21 21 ARG HB3 H 2.029 0.008 2 216 21 21 ARG HD2 H 2.958 0.004 2 217 21 21 ARG HD3 H 2.716 0.005 2 218 21 21 ARG HE H 7.137 0.004 1 219 21 21 ARG HG2 H 1.773 0.003 2 220 21 21 ARG HG3 H 1.907 0.008 2 221 21 21 ARG CA C 54.55 0.05 1 222 21 21 ARG CB C 31.351 0.06 1 223 21 21 ARG CD C 43.859 0.108 1 224 21 21 ARG CG C 26.623 0.045 1 225 21 21 ARG N N 123.427 0.067 1 226 21 21 ARG NE N 115.678 0.2 1 227 22 22 PRO HA H 4.798 0.007 1 228 22 22 PRO HB2 H 1.732 0.005 2 229 22 22 PRO HB3 H 1.511 0.004 2 230 22 22 PRO HD2 H 4.144 0.006 2 231 22 22 PRO HD3 H 3.899 0.005 2 232 22 22 PRO HG2 H 2.307 0.006 2 233 22 22 PRO HG3 H 2.143 0.006 2 234 22 22 PRO C C 175.485 0.2 1 235 22 22 PRO CA C 62.371 0.009 1 236 22 22 PRO CB C 32.178 0.03 1 237 22 22 PRO CD C 50.611 0.207 1 238 22 22 PRO CG C 27.31 0.023 1 239 23 23 PHE H H 8.362 0.007 1 240 23 23 PHE HA H 4.606 0.007 1 241 23 23 PHE HB2 H 2.460 0.011 2 242 23 23 PHE HB3 H 2.261 0.011 2 243 23 23 PHE HD1 H 6.671 0.006 1 244 23 23 PHE HD2 H 6.671 0.006 1 245 23 23 PHE HE1 H 6.859 0.008 1 246 23 23 PHE HE2 H 6.859 0.008 1 247 23 23 PHE C C 171.675 0.2 1 248 23 23 PHE CA C 55.689 0.139 1 249 23 23 PHE CB C 40.163 0.17 1 250 23 23 PHE CD1 C 132.302 0.019 1 251 23 23 PHE CD2 C 132.302 0.019 1 252 23 23 PHE CE1 C 130.403 0.041 1 253 23 23 PHE CE2 C 130.403 0.041 1 254 23 23 PHE N N 117.25 0.062 1 255 24 24 PHE H H 8.775 0.011 1 256 24 24 PHE HA H 5.212 0.011 1 257 24 24 PHE HB2 H 3.183 0.01 2 258 24 24 PHE HB3 H 3.182 0.01 2 259 24 24 PHE HD1 H 7.061 0.005 1 260 24 24 PHE HD2 H 7.061 0.005 1 261 24 24 PHE HE1 H 7.185 0.01 1 262 24 24 PHE HE2 H 7.185 0.01 1 263 24 24 PHE C C 174.481 0.2 1 264 24 24 PHE CA C 56.924 0.092 1 265 24 24 PHE CB C 41.665 0.093 1 266 24 24 PHE CD1 C 132.305 0.023 1 267 24 24 PHE CD2 C 132.305 0.023 1 268 24 24 PHE CE1 C 130.779 0.015 1 269 24 24 PHE CE2 C 130.779 0.015 1 270 24 24 PHE N N 117.735 0.088 1 271 25 25 ILE H H 9.092 0.009 1 272 25 25 ILE HA H 4.321 0.006 1 273 25 25 ILE HB H 1.381 0.016 1 274 25 25 ILE HD1 H 0.17 0.005 1 275 25 25 ILE HG12 H 0.885 0.018 2 276 25 25 ILE HG13 H 1.251 0.003 2 277 25 25 ILE HG2 H 0.641 0.003 1 278 25 25 ILE C C 173.95 0.2 1 279 25 25 ILE CA C 59.986 0.039 1 280 25 25 ILE CB C 41.105 0.078 1 281 25 25 ILE CD1 C 16.3 0.043 1 282 25 25 ILE CG1 C 27.459 0.023 1 283 25 25 ILE CG2 C 14.177 0.051 1 284 25 25 ILE N N 122.391 0.083 1 285 26 26 ASP H H 8.182 0.004 1 286 26 26 ASP HA H 3.677 0.02 1 287 26 26 ASP HB2 H 2.056 0.008 2 288 26 26 ASP HB3 H 0.263 0.05 2 289 26 26 ASP C C 177.841 0.2 1 290 26 26 ASP CA C 51.384 0.109 1 291 26 26 ASP CB C 39.595 0.095 1 292 26 26 ASP N N 124.611 0.058 1 293 27 27 HIS H H 8.719 0.007 1 294 27 27 HIS HA H 4.234 0.027 1 295 27 27 HIS HB2 H 3.357 0.007 1 296 27 27 HIS HB3 H 3.071 0.01 1 297 27 27 HIS HD2 H 6.973 0.015 1 298 27 27 HIS HE1 H 7.912 0.005 1 299 27 27 HIS HE2 H 8.124 0.004 1 300 27 27 HIS C C 176.759 0.2 1 301 27 27 HIS CA C 58.504 0.105 1 302 27 27 HIS CB C 29.71 0.029 1 303 27 27 HIS CD2 C 121.968 0.036 1 304 27 27 HIS N N 122.958 0.062 1 305 28 28 ASN H H 8.437 0.006 1 306 28 28 ASN HA H 4.477 0.01 1 307 28 28 ASN HB2 H 3.254 0.005 2 308 28 28 ASN HB3 H 2.739 0.008 2 309 28 28 ASN HD21 H 8.041 0.006 1 310 28 28 ASN HD22 H 7.613 0.015 1 311 28 28 ASN CA C 55.791 0.109 1 312 28 28 ASN CB C 38.766 0.064 1 313 28 28 ASN N N 116.109 0.072 1 314 28 28 ASN ND2 N 117.346 0.033 1 315 29 29 THR H H 6.738 0.015 1 316 29 29 THR HA H 4.317 0.006 1 317 29 29 THR HB H 4.312 0.002 1 318 29 29 THR HG2 H 1.158 0.005 1 319 29 29 THR C C 174.417 0.2 1 320 29 29 THR CA C 61.128 0.041 1 321 29 29 THR CB C 70.544 0.038 1 322 29 29 THR CG2 C 21.149 0.023 1 323 29 29 THR N N 104.932 0.2 1 324 30 30 LYS H H 8.023 0.006 1 325 30 30 LYS HA H 3.793 0.022 1 326 30 30 LYS HB2 H 2.076 0.007 2 327 30 30 LYS HB3 H 2.077 0.007 2 328 30 30 LYS HD2 H 1.811 0.009 2 329 30 30 LYS HD3 H 1.632 0.008 2 330 30 30 LYS HE2 H 3.003 0.009 2 331 30 30 LYS HE3 H 3.001 0.008 2 332 30 30 LYS HG2 H 1.31 0.006 2 333 30 30 LYS HG3 H 1.31 0.006 2 334 30 30 LYS C C 175.862 0.2 1 335 30 30 LYS CA C 56.996 0.151 1 336 30 30 LYS CB C 29.412 0.083 1 337 30 30 LYS CD C 29.05 0.134 1 338 30 30 LYS CE C 42.529 0.082 1 339 30 30 LYS CG C 24.991 0.04 1 340 30 30 LYS N N 119.758 0.059 1 341 31 31 THR H H 7.462 0.008 1 342 31 31 THR HA H 4.574 0.019 1 343 31 31 THR HB H 3.978 0.012 1 344 31 31 THR HG2 H 1.136 0.007 1 345 31 31 THR C C 173.355 0.2 1 346 31 31 THR CA C 60.997 0.045 1 347 31 31 THR CB C 71.856 0.035 1 348 31 31 THR CG2 C 21.42 0.038 1 349 31 31 THR N N 111.267 0.082 1 350 32 32 THR H H 8.294 0.007 1 351 32 32 THR HA H 5.197 0.006 1 352 32 32 THR HB H 3.835 0.016 1 353 32 32 THR HG2 H 0.98 0.004 1 354 32 32 THR C C 173.714 0.2 1 355 32 32 THR CA C 60.597 0.082 1 356 32 32 THR CB C 71.058 0.122 1 357 32 32 THR CG2 C 21.882 0.023 1 358 32 32 THR N N 115.966 0.053 1 359 33 33 THR H H 9.181 0.007 1 360 33 33 THR HA H 4.813 0.013 1 361 33 33 THR HB H 4.351 0.006 1 362 33 33 THR HG2 H 1.556 0.004 1 363 33 33 THR C C 172.228 0.2 1 364 33 33 THR CA C 59.37 0.118 1 365 33 33 THR CB C 69.742 0.033 1 366 33 33 THR CG2 C 20.273 0.028 1 367 33 33 THR N N 118.179 0.077 1 368 34 34 TRP H H 8.7 0.009 1 369 34 34 TRP HA H 5.063 0.01 1 370 34 34 TRP HB2 H 3.726 0.007 2 371 34 34 TRP HB3 H 3.177 0.007 2 372 34 34 TRP HD1 H 7.369 0.026 1 373 34 34 TRP HE1 H 10.061 0.002 1 374 34 34 TRP HH2 H 6.999 0.006 1 375 34 34 TRP HZ2 H 7.279 0.006 1 376 34 34 TRP HZ3 H 6.847 0.003 1 377 34 34 TRP C C 176.658 0.2 1 378 34 34 TRP CA C 57.917 0.265 1 379 34 34 TRP CB C 30.45 0.025 1 380 34 34 TRP CD1 C 128.008 0.013 1 381 34 34 TRP CH2 C 123.98 0.016 1 382 34 34 TRP CZ2 C 114.25 0.004 1 383 34 34 TRP CZ3 C 121.313 0.02 1 384 34 34 TRP N N 124.933 0.071 1 385 34 34 TRP NE1 N 128.742 0.016 1 386 35 35 GLU H H 8.65 0.006 1 387 35 35 GLU HA H 4.354 0.005 1 388 35 35 GLU HB2 H 1.919 0.005 2 389 35 35 GLU HB3 H 1.919 0.005 2 390 35 35 GLU HG2 H 2.17 0.036 2 391 35 35 GLU HG3 H 2.218 0.044 2 392 35 35 GLU C C 174.243 0.2 1 393 35 35 GLU CA C 55.664 0.129 1 394 35 35 GLU CB C 30.419 0.022 1 395 35 35 GLU CG C 36.329 0.044 1 396 35 35 GLU N N 122.061 0.071 1 397 36 36 ASP H H 8.21 0.007 1 398 36 36 ASP HA H 2.823 0.05 1 399 36 36 ASP HB2 H 2.65 0.009 2 400 36 36 ASP HB3 H 2.326 0.007 2 401 36 36 ASP CA C 50.762 0.008 1 402 36 36 ASP CB C 42.073 0.064 1 403 36 36 ASP N N 126.259 0.064 1 404 37 37 PRO HA H 4.029 0.01 1 405 37 37 PRO HB2 H 1.116 0.021 2 406 37 37 PRO HB3 H 1.108 0.029 2 407 37 37 PRO HD2 H 2.84 0.013 2 408 37 37 PRO HD3 H 2.84 0.017 2 409 37 37 PRO HG2 H 0.741 0.021 2 410 37 37 PRO HG3 H 0.424 0.028 2 411 37 37 PRO C C 178.022 0.2 1 412 37 37 PRO CA C 63.465 0.043 1 413 37 37 PRO CB C 31.334 0.047 1 414 37 37 PRO CD C 50.098 0.04 1 415 37 37 PRO CG C 26.071 0.023 1 416 38 38 ARG H H 8.376 0.007 1 417 38 38 ARG HA H 3.889 0.006 1 418 38 38 ARG HB2 H 1.821 0.015 2 419 38 38 ARG HB3 H 1.623 0.013 2 420 38 38 ARG HD2 H 2.99 0.015 2 421 38 38 ARG HD3 H 2.99 0.015 2 422 38 38 ARG HE H 8.677 0.028 1 423 38 38 ARG HG2 H 1.254 0.02 2 424 38 38 ARG HG3 H 1.253 0.02 2 425 38 38 ARG C C 176.963 0.2 1 426 38 38 ARG CA C 57.102 0.116 1 427 38 38 ARG CB C 29.945 0.025 1 428 38 38 ARG CD C 43.351 0.092 1 429 38 38 ARG CG C 26.85 0.033 1 430 38 38 ARG N N 118.747 0.059 1 431 38 38 ARG NE N 116.026 0.2 1 432 39 39 LEU H H 7.312 0.008 1 433 39 39 LEU HA H 4.237 0.005 1 434 39 39 LEU HB2 H 1.572 0.007 2 435 39 39 LEU HB3 H 1.644 0.004 2 436 39 39 LEU HD1 H 0.937 0.004 2 437 39 39 LEU HD2 H 0.785 0.005 2 438 39 39 LEU HG H 1.433 0.015 1 439 39 39 LEU C C 176.911 0.2 1 440 39 39 LEU CA C 54.773 0.059 1 441 39 39 LEU CB C 42.129 0.057 1 442 39 39 LEU CD1 C 25.163 0.031 2 443 39 39 LEU CD2 C 22.678 0.025 2 444 39 39 LEU CG C 27.135 0.016 1 445 39 39 LEU N N 117.856 0.081 1 446 40 40 LYS H H 7.448 0.007 1 447 40 40 LYS HA H 4.257 0.007 1 448 40 40 LYS HB2 H 1.628 0.01 2 449 40 40 LYS HB3 H 1.752 0.007 2 450 40 40 LYS HD2 H 1.754 0.012 2 451 40 40 LYS HD3 H 1.615 0.009 2 452 40 40 LYS HE2 H 2.943 0.008 2 453 40 40 LYS HE3 H 2.944 0.012 2 454 40 40 LYS HG2 H 1.297 0.016 2 455 40 40 LYS HG3 H 1.315 0.027 2 456 40 40 LYS C C 175.891 0.2 1 457 40 40 LYS CA C 55.716 0.131 1 458 40 40 LYS CB C 33.027 0.054 1 459 40 40 LYS CD C 29.04 0.047 1 460 40 40 LYS CE C 42.269 0.079 1 461 40 40 LYS CG C 24.644 0.029 1 462 40 40 LYS N N 120.141 0.057 1 463 41 41 ILE H H 7.975 0.007 1 464 41 41 ILE HA H 4.35 0.007 1 465 41 41 ILE HB H 1.806 0.006 1 466 41 41 ILE HD1 H 0.825 0.007 1 467 41 41 ILE HG12 H 1.468 0.005 2 468 41 41 ILE HG13 H 1.122 0.006 2 469 41 41 ILE HG2 H 0.923 0.006 1 470 41 41 ILE CA C 58.57 0.077 1 471 41 41 ILE CB C 38.754 0.039 1 472 41 41 ILE CD1 C 12.654 0.072 1 473 41 41 ILE CG1 C 27.043 0.028 1 474 41 41 ILE CG2 C 16.96 0.029 1 475 41 41 ILE N N 124.111 0.063 1 476 42 42 PRO HA H 4.347 0.003 1 477 42 42 PRO HB2 H 2.248 0.006 2 478 42 42 PRO HB3 H 2.248 0.006 2 479 42 42 PRO HD2 H 3.83 0.01 2 480 42 42 PRO HD3 H 3.588 0.006 2 481 42 42 PRO HG2 H 1.994 0.004 2 482 42 42 PRO HG3 H 1.916 0.005 2 483 42 42 PRO C C 175.612 0.2 1 484 42 42 PRO CA C 63.445 0.059 1 485 42 42 PRO CB C 32.009 0.029 1 486 42 42 PRO CD C 50.75 0.287 1 487 42 42 PRO CG C 27.372 0.018 1 488 43 43 ALA H H 7.945 0.005 1 489 43 43 ALA HA H 4.117 0.01 1 490 43 43 ALA HB H 1.334 0.005 1 491 43 43 ALA CA C 53.715 0.054 1 492 43 43 ALA CB C 20.224 0.065 1 493 43 43 ALA N N 130.261 0.071 1 stop_ save_