data_36114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of YAP1-2 WW1 domain with LATS1 PPxY motif complex ; _BMRB_accession_number 36114 _BMRB_flat_file_name bmr36114.str _Entry_type original _Submission_date 2017-09-15 _Accession_date 2017-10-18 _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 Fan J. S. . 2 Sivaraman J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 318 "13C chemical shifts" 170 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36115 'NMR structure of YAP1-2 WW2 domain with LATS1 PPxY motif complex' stop_ _Original_release_date 2017-10-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical studies and NMR structure of YAP2 WW domain - LATS1 PPxY motif complexes reveal the basis of their interaction ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29487715 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verma Apoorva . . 2 Jing-Song Fan . . 3 Finch-Edmondson Megan L. . 4 Velazquez-Campoy Adrian . . 5 Balasegaran Shanker . . 6 Sudol Marius . . 7 Sivaraman Jayaraman . . stop_ _Journal_abbreviation Oncotarget _Journal_name_full Oncotarget _Journal_volume 9 _Journal_issue 8 _Journal_ISSN 1949-2553 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8068 _Page_last 8080 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WW domain with PPxY motif' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6578.255 _Mol_thiol_state 'not present' _Details 'WW domain with PPxY motif' ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; SFEIPDDVPLPAGWEMAKTS SGQRYFLNHIDQTTTWQDPR KAMGGGGNYQGPPPPYPKH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . SER 2 8 PHE 3 9 GLU 4 10 ILE 5 11 PRO 6 12 ASP 7 13 ASP 8 14 VAL 9 15 PRO 10 16 LEU 11 17 PRO 12 18 ALA 13 19 GLY 14 20 TRP 15 21 GLU 16 22 MET 17 23 ALA 18 24 LYS 19 25 THR 20 26 SER 21 27 SER 22 28 GLY 23 29 GLN 24 30 ARG 25 31 TYR 26 32 PHE 27 33 LEU 28 34 ASN 29 35 HIS 30 36 ILE 31 37 ASP 32 38 GLN 33 39 THR 34 40 THR 35 41 THR 36 42 TRP 37 43 GLN 38 44 ASP 39 45 PRO 40 46 ARG 41 47 LYS 42 48 ALA 43 49 MET 44 50 GLY 45 51 GLY 46 52 GLY 47 53 GLY 48 54 ASN 49 55 TYR 50 56 GLN 51 57 GLY 52 58 PRO 53 59 PRO 54 60 PRO 55 61 PRO 56 62 TYR 57 63 PRO 58 64 LYS 59 65 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-100% 13C; U-100% 15N] WW domain with PPxY motif, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM WW domain with PPxY motif, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 'ionic strength' 100 0.2 mM pH 6.0 0.1 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 1 mM pH 6.0 0.1 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 4.735 na indirect . . . 0.251449530 water H 1 protons ppm 4.735 internal direct . . . 1 water N 15 protons ppm 4.735 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 8 2 PHE H H 8.072 0.01 1 2 8 2 PHE HA H 4.637 0.01 1 3 8 2 PHE HB2 H 3.127 0.01 2 4 8 2 PHE HB3 H 2.966 0.01 2 5 8 2 PHE HD1 H 7.200 0.00 3 6 8 2 PHE HE1 H 7.313 0.01 3 7 8 2 PHE CB C 42.132 0.00 1 8 8 2 PHE CD1 C 131.907 0.00 3 9 8 2 PHE CE1 C 131.382 0.00 3 10 8 2 PHE N N 121.565 0.01 1 11 9 3 GLU H H 8.166 0.00 1 12 9 3 GLU HA H 4.268 0.01 1 13 9 3 GLU HB2 H 1.915 0.01 2 14 9 3 GLU HB3 H 1.819 0.00 2 15 9 3 GLU HG2 H 2.194 0.01 2 16 9 3 GLU HG3 H 2.134 0.01 2 17 9 3 GLU CA C 55.873 0.00 1 18 9 3 GLU CB C 30.704 0.03 1 19 9 3 GLU CG C 36.148 0.03 1 20 9 3 GLU N N 122.351 0.01 1 21 10 4 ILE H H 8.437 0.00 1 22 10 4 ILE HA H 4.351 0.01 1 23 10 4 ILE HB H 1.798 0.01 1 24 10 4 ILE HG12 H 1.451 0.00 1 25 10 4 ILE HG13 H 1.146 0.01 1 26 10 4 ILE HG2 H 0.913 0.01 1 27 10 4 ILE HD1 H 0.759 0.01 1 28 10 4 ILE CB C 38.612 0.01 1 29 10 4 ILE CG1 C 27.439 0.01 1 30 10 4 ILE CG2 C 16.897 0.02 1 31 10 4 ILE CD1 C 12.651 0.01 1 32 10 4 ILE N N 124.734 0.01 1 33 11 5 PRO HA H 4.423 0.01 1 34 11 5 PRO HB2 H 2.334 0.01 2 35 11 5 PRO HB3 H 2.017 0.01 2 36 11 5 PRO HG2 H 2.006 0.05 2 37 11 5 PRO HD2 H 3.931 0.01 2 38 11 5 PRO HD3 H 3.649 0.01 2 39 11 5 PRO CA C 63.317 0.06 1 40 11 5 PRO CB C 32.667 0.03 1 41 11 5 PRO CG C 27.537 0.01 1 42 11 5 PRO CD C 51.291 0.00 1 43 12 6 ASP H H 8.511 0.00 1 44 12 6 ASP HA H 4.428 0.01 1 45 12 6 ASP HB2 H 2.679 0.01 2 46 12 6 ASP HB3 H 2.551 0.01 2 47 12 6 ASP CA C 55.730 0.02 1 48 12 6 ASP CB C 40.876 0.04 1 49 12 6 ASP N N 120.026 0.00 1 50 13 7 ASP H H 8.129 0.00 1 51 13 7 ASP HA H 4.465 0.01 1 52 13 7 ASP HB2 H 2.687 0.01 2 53 13 7 ASP HB3 H 2.581 0.01 2 54 13 7 ASP CA C 54.005 0.01 1 55 13 7 ASP CB C 40.505 0.05 1 56 13 7 ASP N N 117.017 0.00 1 57 14 8 VAL H H 7.492 0.01 1 58 14 8 VAL HA H 4.237 0.01 1 59 14 8 VAL HB H 1.988 0.01 1 60 14 8 VAL HG1 H 0.926 0.01 2 61 14 8 VAL HG2 H 0.938 0.01 2 62 14 8 VAL CA C 60.614 0.06 1 63 14 8 VAL CB C 32.317 0.07 1 64 14 8 VAL CG1 C 20.538 0.02 2 65 14 8 VAL CG2 C 21.667 0.01 2 66 14 8 VAL N N 123.273 0.00 1 67 15 9 PRO HA H 4.351 0.01 1 68 15 9 PRO HB2 H 2.283 0.01 2 69 15 9 PRO HB3 H 1.813 0.01 2 70 15 9 PRO HG3 H 1.946 0.01 2 71 15 9 PRO HD2 H 3.923 0.01 2 72 15 9 PRO HD3 H 3.628 0.01 2 73 15 9 PRO CA C 63.081 0.06 1 74 15 9 PRO CB C 32.419 0.03 1 75 15 9 PRO CG C 27.422 0.05 1 76 15 9 PRO CD C 51.430 0.01 1 77 16 10 LEU H H 8.528 0.00 1 78 16 10 LEU HA H 4.171 0.01 1 79 16 10 LEU HB2 H 1.754 0.01 2 80 16 10 LEU HB3 H 1.465 0.01 2 81 16 10 LEU HG H 1.804 0.01 1 82 16 10 LEU HD1 H 0.858 0.01 2 83 16 10 LEU HD2 H 1.107 0.01 2 84 16 10 LEU CA C 53.173 0.04 1 85 16 10 LEU CB C 41.435 0.05 1 86 16 10 LEU CG C 28.069 0.02 1 87 16 10 LEU CD1 C 24.432 0.02 2 88 16 10 LEU CD2 C 26.615 0.03 2 89 16 10 LEU N N 122.075 0.01 1 90 17 11 PRO HA H 4.427 0.01 1 91 17 11 PRO HB2 H 2.332 0.01 2 92 17 11 PRO HB3 H 1.930 0.01 2 93 17 11 PRO HG2 H 1.633 0.01 2 94 17 11 PRO HG3 H 1.412 0.01 2 95 17 11 PRO HD2 H 3.298 0.01 2 96 17 11 PRO HD3 H 2.867 0.01 2 97 17 11 PRO CA C 62.048 0.06 1 98 17 11 PRO CB C 31.449 0.04 1 99 17 11 PRO CG C 27.067 0.03 1 100 17 11 PRO CD C 50.009 0.05 1 101 18 12 ALA H H 8.344 0.00 1 102 18 12 ALA HA H 4.213 0.01 1 103 18 12 ALA HB H 1.391 0.04 1 104 18 12 ALA CA C 53.736 0.01 1 105 18 12 ALA CB C 18.400 0.02 1 106 18 12 ALA N N 123.364 0.00 1 107 19 13 GLY H H 8.746 0.00 1 108 19 13 GLY HA2 H 4.297 0.01 2 109 19 13 GLY HA3 H 3.736 0.02 2 110 19 13 GLY CA C 45.241 0.07 1 111 19 13 GLY N N 109.862 0.00 1 112 20 14 TRP H H 7.774 0.00 1 113 20 14 TRP HA H 5.819 0.01 1 114 20 14 TRP HB2 H 3.299 0.01 2 115 20 14 TRP HB3 H 3.066 0.01 2 116 20 14 TRP HD1 H 7.101 0.00 1 117 20 14 TRP HE1 H 10.249 0.00 1 118 20 14 TRP HE3 H 7.384 0.00 1 119 20 14 TRP HZ2 H 7.425 0.01 1 120 20 14 TRP HZ3 H 6.837 0.01 1 121 20 14 TRP HH2 H 7.155 0.00 1 122 20 14 TRP CA C 56.309 0.06 1 123 20 14 TRP CB C 32.654 0.03 1 124 20 14 TRP CD1 C 127.534 0.00 1 125 20 14 TRP CE3 C 119.954 0.00 1 126 20 14 TRP CZ2 C 115.192 0.00 1 127 20 14 TRP CH2 C 123.767 0.00 1 128 20 14 TRP N N 117.264 0.01 1 129 20 14 TRP NE1 N 130.099 0.00 1 130 21 15 GLU H H 9.274 0.00 1 131 21 15 GLU HA H 4.696 0.01 1 132 21 15 GLU HB2 H 2.147 0.01 2 133 21 15 GLU HB3 H 1.933 0.01 2 134 21 15 GLU HG2 H 2.459 0.01 2 135 21 15 GLU HG3 H 2.232 0.01 2 136 21 15 GLU CB C 35.452 0.05 1 137 21 15 GLU CG C 36.209 0.03 1 138 21 15 GLU N N 121.762 0.00 1 139 22 16 MET H H 8.983 0.00 1 140 22 16 MET HA H 4.631 0.01 1 141 22 16 MET HB2 H 2.022 0.02 2 142 22 16 MET HB3 H 1.840 0.01 2 143 22 16 MET HG2 H 2.166 0.01 2 144 22 16 MET HG3 H 2.042 0.07 2 145 22 16 MET HE H 2.075 0.01 1 146 22 16 MET CB C 35.674 0.03 1 147 22 16 MET CG C 31.337 0.04 1 148 22 16 MET CE C 16.914 0.00 1 149 22 16 MET N N 126.014 0.01 1 150 23 17 ALA H H 8.429 0.00 1 151 23 17 ALA HA H 4.347 0.01 1 152 23 17 ALA HB H 0.493 0.01 1 153 23 17 ALA CA C 50.471 0.04 1 154 23 17 ALA CB C 22.309 0.03 1 155 23 17 ALA N N 129.984 0.01 1 156 24 18 LYS H H 8.020 0.00 1 157 24 18 LYS HA H 5.523 0.01 1 158 24 18 LYS HB2 H 1.629 0.01 2 159 24 18 LYS HB3 H 1.545 0.01 2 160 24 18 LYS HG2 H 1.301 0.01 2 161 24 18 LYS HG3 H 1.201 0.01 2 162 24 18 LYS HD2 H 1.556 0.01 2 163 24 18 LYS HD3 H 1.539 0.01 2 164 24 18 LYS HE2 H 2.848 0.01 2 165 24 18 LYS CA C 54.388 0.01 1 166 24 18 LYS CB C 36.845 0.04 1 167 24 18 LYS CG C 25.235 0.03 1 168 24 18 LYS CD C 29.693 0.02 1 169 24 18 LYS CE C 42.116 0.04 1 170 24 18 LYS N N 115.402 0.01 1 171 25 19 THR H H 9.276 0.00 1 172 25 19 THR HA H 4.683 0.01 1 173 25 19 THR HB H 4.946 0.01 1 174 25 19 THR HG2 H 1.478 0.01 1 175 25 19 THR CB C 71.713 0.01 1 176 25 19 THR CG2 C 22.557 0.03 1 177 25 19 THR N N 113.654 0.01 1 178 27 21 SER HA H 4.621 0.00 1 179 27 21 SER HB2 H 4.075 0.01 2 180 27 21 SER HB3 H 3.838 0.01 2 181 27 21 SER CB C 63.436 0.02 1 182 28 22 GLY H H 8.122 0.00 1 183 28 22 GLY HA2 H 4.316 0.01 2 184 28 22 GLY HA3 H 3.576 0.01 2 185 28 22 GLY CA C 45.547 0.05 1 186 28 22 GLY N N 110.340 0.01 1 187 29 23 GLN H H 7.577 0.00 1 188 29 23 GLN HA H 4.430 0.01 1 189 29 23 GLN HB2 H 2.207 0.02 2 190 29 23 GLN HB3 H 2.121 0.01 2 191 29 23 GLN HG2 H 2.213 0.00 2 192 29 23 GLN HG3 H 2.239 0.00 2 193 29 23 GLN HE21 H 6.665 0.00 2 194 29 23 GLN HE22 H 7.189 0.00 2 195 29 23 GLN CA C 55.753 0.00 1 196 29 23 GLN CB C 29.604 0.03 1 197 29 23 GLN CG C 33.755 0.00 1 198 29 23 GLN N N 119.894 0.00 1 199 29 23 GLN NE2 N 112.091 0.00 1 200 30 24 ARG H H 8.863 0.00 1 201 30 24 ARG HA H 4.941 0.01 1 202 30 24 ARG HB2 H 1.866 0.02 2 203 30 24 ARG HB3 H 1.680 0.01 2 204 30 24 ARG HG2 H 1.731 0.01 2 205 30 24 ARG HG3 H 1.470 0.01 2 206 30 24 ARG HD2 H 3.301 0.01 2 207 30 24 ARG HD3 H 3.246 0.01 2 208 30 24 ARG CA C 56.328 0.00 1 209 30 24 ARG CB C 31.737 0.04 1 210 30 24 ARG CG C 27.378 0.03 1 211 30 24 ARG CD C 44.117 0.01 1 212 30 24 ARG N N 125.800 0.00 1 213 31 25 TYR H H 8.755 0.00 1 214 31 25 TYR HA H 4.832 0.01 1 215 31 25 TYR HB2 H 3.133 0.01 2 216 31 25 TYR HB3 H 2.427 0.01 2 217 31 25 TYR HD1 H 6.733 0.01 3 218 31 25 TYR HE1 H 6.200 0.01 3 219 31 25 TYR CA C 56.032 0.02 1 220 31 25 TYR CB C 39.838 0.08 1 221 31 25 TYR CD1 C 133.530 0.00 3 222 31 25 TYR CE1 C 117.652 0.00 3 223 31 25 TYR N N 120.153 0.01 1 224 32 26 PHE H H 8.921 0.00 1 225 32 26 PHE HA H 5.228 0.01 1 226 32 26 PHE HB2 H 3.225 0.01 2 227 32 26 PHE HB3 H 3.116 0.01 2 228 32 26 PHE HD1 H 7.028 0.01 3 229 32 26 PHE HE1 H 7.254 0.01 3 230 32 26 PHE HZ H 7.383 0.00 1 231 32 26 PHE CA C 57.394 0.06 1 232 32 26 PHE CB C 42.354 0.09 1 233 32 26 PHE CD1 C 132.356 0.00 3 234 32 26 PHE CE1 C 130.645 0.00 3 235 32 26 PHE CZ C 131.774 0.00 1 236 32 26 PHE N N 115.503 0.01 1 237 33 27 LEU H H 9.442 0.00 1 238 33 27 LEU HA H 4.725 0.01 1 239 33 27 LEU HB2 H 0.948 0.00 2 240 33 27 LEU HB3 H 1.311 0.01 2 241 33 27 LEU HG H 1.361 0.01 1 242 33 27 LEU HD1 H 0.468 0.01 2 243 33 27 LEU HD2 H 0.562 0.01 2 244 33 27 LEU CB C 43.984 0.05 1 245 33 27 LEU CG C 28.678 0.05 1 246 33 27 LEU CD1 C 26.467 0.03 2 247 33 27 LEU CD2 C 29.217 6.33 2 248 33 27 LEU N N 121.935 0.00 1 249 34 28 ASN H H 8.439 0.00 1 250 34 28 ASN HA H 3.742 0.01 1 251 34 28 ASN HB2 H 0.363 0.01 2 252 34 28 ASN HB3 H 2.541 0.01 2 253 34 28 ASN HD21 H 6.119 0.00 2 254 34 28 ASN HD22 H 6.671 0.00 2 255 34 28 ASN CA C 50.556 0.06 1 256 34 28 ASN CB C 36.736 0.02 1 257 34 28 ASN N N 119.548 0.01 1 258 34 28 ASN ND2 N 110.473 0.00 1 259 35 29 HIS H H 8.810 0.00 1 260 35 29 HIS HA H 4.429 0.01 1 261 35 29 HIS HB2 H 3.116 0.00 2 262 35 29 HIS HB3 H 3.060 0.01 2 263 35 29 HIS HD2 H 6.805 0.01 1 264 35 29 HIS CA C 58.317 0.00 1 265 35 29 HIS CB C 30.755 0.01 1 266 35 29 HIS CD2 C 118.291 0.00 1 267 35 29 HIS N N 120.999 0.01 1 268 36 30 ILE H H 8.087 0.00 1 269 36 30 ILE HA H 3.729 0.01 1 270 36 30 ILE HB H 1.963 0.01 1 271 36 30 ILE HG12 H 1.533 0.01 1 272 36 30 ILE HG13 H 1.155 0.01 1 273 36 30 ILE HG2 H 0.802 0.01 1 274 36 30 ILE HD1 H 0.835 0.01 1 275 36 30 ILE CA C 63.641 0.05 1 276 36 30 ILE CB C 36.709 0.05 1 277 36 30 ILE CG1 C 28.182 0.01 1 278 36 30 ILE CG2 C 17.120 0.02 1 279 36 30 ILE CD1 C 11.946 0.02 1 280 36 30 ILE N N 120.835 0.01 1 281 37 31 ASP H H 6.813 0.00 1 282 37 31 ASP HA H 4.398 0.01 1 283 37 31 ASP HB2 H 2.364 0.01 2 284 37 31 ASP HB3 H 2.226 0.01 2 285 37 31 ASP CA C 53.106 0.02 1 286 37 31 ASP CB C 41.378 0.04 1 287 37 31 ASP N N 116.486 0.00 1 288 38 32 GLN H H 7.406 0.00 1 289 38 32 GLN HA H 2.169 0.01 1 290 38 32 GLN HB2 H 1.003 0.01 2 291 38 32 GLN HB3 H 1.990 0.01 2 292 38 32 GLN HG2 H 1.813 0.01 2 293 38 32 GLN HG3 H 1.671 0.01 2 294 38 32 GLN HE21 H 6.589 0.00 2 295 38 32 GLN HE22 H 7.375 0.00 2 296 38 32 GLN CA C 56.550 0.06 1 297 38 32 GLN CB C 24.818 0.03 1 298 38 32 GLN CG C 34.065 0.05 1 299 38 32 GLN N N 115.283 0.00 1 300 38 32 GLN NE2 N 111.593 0.00 1 301 39 33 THR H H 7.385 0.00 1 302 39 33 THR HA H 4.712 0.01 1 303 39 33 THR HB H 4.130 0.01 1 304 39 33 THR HG2 H 0.921 0.01 1 305 39 33 THR CB C 72.666 0.07 1 306 39 33 THR CG2 C 21.129 0.02 1 307 39 33 THR N N 108.882 0.01 1 308 40 34 THR H H 8.000 0.00 1 309 40 34 THR HA H 5.675 0.01 1 310 40 34 THR HB H 4.083 0.01 1 311 40 34 THR HG2 H 1.224 0.01 1 312 40 34 THR CA C 58.776 0.05 1 313 40 34 THR CB C 72.852 0.07 1 314 40 34 THR CG2 C 24.683 5.33 1 315 40 34 THR N N 108.712 0.01 1 316 41 35 THR H H 8.926 0.00 1 317 41 35 THR HA H 4.703 0.01 1 318 41 35 THR HB H 4.476 0.01 1 319 41 35 THR HG2 H 1.613 0.01 1 320 41 35 THR CB C 63.638 9.50 1 321 41 35 THR CG2 C 20.586 0.03 1 322 41 35 THR N N 112.642 0.00 1 323 42 36 TRP H H 8.704 0.00 1 324 42 36 TRP HA H 5.183 0.01 1 325 42 36 TRP HB2 H 3.403 0.01 2 326 42 36 TRP HB3 H 2.886 0.01 2 327 42 36 TRP HD1 H 7.138 0.01 1 328 42 36 TRP HE1 H 10.181 0.00 1 329 42 36 TRP HE3 H 8.185 0.00 1 330 42 36 TRP HZ2 H 7.078 0.00 1 331 42 36 TRP HZ3 H 6.696 0.00 1 332 42 36 TRP HH2 H 6.929 0.00 1 333 42 36 TRP CA C 58.153 0.06 1 334 42 36 TRP CB C 31.809 0.07 1 335 42 36 TRP CD1 C 128.300 0.00 1 336 42 36 TRP CE3 C 122.335 0.00 1 337 42 36 TRP CZ2 C 114.335 0.00 1 338 42 36 TRP CZ3 C 121.672 0.00 1 339 42 36 TRP CH2 C 123.669 0.00 1 340 42 36 TRP N N 125.691 0.00 1 341 42 36 TRP NE1 N 128.911 0.00 1 342 43 37 GLN H H 8.675 0.00 1 343 43 37 GLN HA H 4.141 0.01 1 344 43 37 GLN HB3 H 1.991 0.01 2 345 43 37 GLN HG2 H 2.259 0.01 2 346 43 37 GLN HG3 H 2.098 0.01 2 347 43 37 GLN HE21 H 6.771 0.00 2 348 43 37 GLN HE22 H 7.467 0.00 2 349 43 37 GLN CA C 55.782 0.04 1 350 43 37 GLN CB C 29.200 0.04 1 351 43 37 GLN CG C 33.721 0.03 1 352 43 37 GLN N N 119.892 0.00 1 353 43 37 GLN NE2 N 113.571 0.00 1 354 44 38 ASP H H 8.165 0.00 1 355 44 38 ASP HA H 2.563 0.01 1 356 44 38 ASP HB2 H 2.495 0.01 2 357 44 38 ASP HB3 H 2.259 0.01 2 358 44 38 ASP CA C 50.462 0.05 1 359 44 38 ASP CB C 42.154 0.04 1 360 44 38 ASP N N 128.640 0.01 1 361 45 39 PRO HA H 3.943 0.01 1 362 45 39 PRO HB2 H 0.784 0.01 2 363 45 39 PRO HB3 H 0.487 0.01 2 364 45 39 PRO HG2 H 0.564 0.01 2 365 45 39 PRO HG3 H 0.277 0.01 2 366 45 39 PRO HD2 H 2.676 0.01 2 367 45 39 PRO HD3 H 2.487 0.01 2 368 45 39 PRO CA C 63.099 0.07 1 369 45 39 PRO CB C 30.666 0.03 1 370 45 39 PRO CG C 26.420 0.03 1 371 45 39 PRO CD C 49.815 0.06 1 372 46 40 ARG H H 8.418 0.00 1 373 46 40 ARG HA H 3.907 0.01 1 374 46 40 ARG HB2 H 1.784 0.01 2 375 46 40 ARG HB3 H 1.561 0.01 2 376 46 40 ARG HG2 H 1.751 0.02 2 377 46 40 ARG HG3 H 1.128 0.01 2 378 46 40 ARG HD2 H 2.965 0.01 2 379 46 40 ARG HD3 H 2.750 0.01 2 380 46 40 ARG HE H 8.863 0.00 1 381 46 40 ARG CA C 56.312 0.05 1 382 46 40 ARG CB C 30.479 0.03 1 383 46 40 ARG CG C 26.134 0.04 1 384 46 40 ARG CD C 43.568 0.04 1 385 46 40 ARG N N 118.708 0.01 1 386 46 40 ARG NE N 107.940 0.00 1 387 47 41 LYS H H 7.317 0.00 1 388 47 41 LYS HA H 4.275 0.01 1 389 47 41 LYS HB2 H 1.779 0.01 2 390 47 41 LYS HB3 H 1.556 0.01 2 391 47 41 LYS HG3 H 1.221 0.01 2 392 47 41 LYS HD3 H 1.619 0.01 2 393 47 41 LYS HE2 H 2.928 0.01 2 394 47 41 LYS CA C 55.138 0.01 1 395 47 41 LYS CB C 34.366 0.03 1 396 47 41 LYS CG C 25.058 0.03 1 397 47 41 LYS CD C 29.351 0.03 1 398 47 41 LYS CE C 42.165 0.04 1 399 47 41 LYS N N 118.311 0.01 1 400 48 42 ALA H H 8.207 0.00 1 401 48 42 ALA HA H 4.115 0.01 1 402 48 42 ALA HB H 1.294 0.01 1 403 48 42 ALA CA C 52.782 0.04 1 404 48 42 ALA CB C 18.900 0.03 1 405 48 42 ALA N N 124.438 0.00 1 406 49 43 MET H H 8.229 0.00 1 407 49 43 MET HA H 4.376 0.01 1 408 49 43 MET HB2 H 2.046 0.01 2 409 49 43 MET HB3 H 1.953 0.01 2 410 49 43 MET HG2 H 2.547 0.01 2 411 49 43 MET HG3 H 2.460 0.01 2 412 49 43 MET HE H 2.056 0.00 1 413 49 43 MET CA C 55.529 0.08 1 414 49 43 MET CB C 32.895 0.01 1 415 49 43 MET CG C 31.987 0.01 1 416 49 43 MET CE C 17.023 0.00 1 417 49 43 MET N N 118.711 0.01 1 418 50 44 GLY H H 8.359 0.00 1 419 50 44 GLY HA3 H 3.992 0.00 2 420 50 44 GLY N N 110.341 0.02 1 421 51 45 GLY H H 8.352 0.00 1 422 51 45 GLY N N 108.881 0.00 1 423 52 46 GLY H H 8.396 0.00 1 424 52 46 GLY N N 108.827 0.00 1 425 53 47 GLY H H 8.237 0.00 1 426 53 47 GLY N N 108.446 0.00 1 427 54 48 ASN H H 8.104 0.00 1 428 54 48 ASN HA H 4.608 0.01 1 429 54 48 ASN HB2 H 2.598 0.01 2 430 54 48 ASN HB3 H 2.464 0.03 2 431 54 48 ASN HD21 H 6.782 0.00 2 432 54 48 ASN HD22 H 7.421 0.00 2 433 54 48 ASN CA C 52.785 0.01 1 434 54 48 ASN CB C 38.851 0.04 1 435 54 48 ASN N N 118.447 0.00 1 436 54 48 ASN ND2 N 112.621 0.00 1 437 55 49 TYR H H 7.874 0.00 1 438 55 49 TYR HA H 4.344 0.01 1 439 55 49 TYR HB2 H 2.617 0.01 2 440 55 49 TYR HB3 H 2.405 0.02 2 441 55 49 TYR HD1 H 6.667 0.01 3 442 55 49 TYR HE1 H 6.676 0.00 3 443 55 49 TYR CA C 57.495 0.02 1 444 55 49 TYR CB C 38.890 0.04 1 445 55 49 TYR CD1 C 133.076 0.00 3 446 55 49 TYR CE1 C 117.878 0.00 3 447 55 49 TYR N N 120.937 0.01 1 448 56 50 GLN H H 8.438 0.00 1 449 56 50 GLN HA H 4.301 0.01 1 450 56 50 GLN HB2 H 1.987 0.01 2 451 56 50 GLN HB3 H 1.799 0.01 2 452 56 50 GLN HG3 H 2.180 0.01 2 453 56 50 GLN HE21 H 6.541 0.00 2 454 56 50 GLN HE22 H 7.054 0.00 2 455 56 50 GLN CB C 29.609 0.02 1 456 56 50 GLN CG C 33.842 0.00 1 457 56 50 GLN N N 121.599 0.00 1 458 56 50 GLN NE2 N 112.379 0.00 1 459 57 51 GLY H H 7.777 0.00 1 460 57 51 GLY HA2 H 4.197 0.01 2 461 57 51 GLY HA3 H 4.110 0.01 2 462 57 51 GLY CA C 44.532 0.04 1 463 57 51 GLY N N 108.989 0.01 1 464 58 52 PRO HA H 4.900 0.01 1 465 58 52 PRO HB2 H 2.261 0.01 2 466 58 52 PRO HB3 H 1.938 0.01 2 467 58 52 PRO HG2 H 2.013 0.01 2 468 58 52 PRO HD2 H 3.660 0.01 2 469 58 52 PRO HD3 H 3.628 0.01 2 470 58 52 PRO CA C 61.688 0.00 1 471 58 52 PRO CB C 30.920 0.04 1 472 58 52 PRO CG C 26.755 0.03 1 473 58 52 PRO CD C 49.638 0.05 1 474 59 53 PRO HA H 3.707 0.01 1 475 59 53 PRO HB2 H 0.812 0.00 2 476 59 53 PRO HB3 H -0.099 0.00 2 477 59 53 PRO HG2 H 1.297 0.01 2 478 59 53 PRO HG3 H 0.793 0.00 2 479 59 53 PRO HD2 H 3.253 0.01 2 480 59 53 PRO HD3 H 3.156 0.01 2 481 59 53 PRO CA C 61.186 0.04 1 482 59 53 PRO CB C 27.670 0.04 1 483 59 53 PRO CG C 25.738 0.04 1 484 59 53 PRO CD C 49.158 0.04 1 485 60 54 PRO HA H 4.183 0.01 1 486 60 54 PRO HB2 H 2.057 0.01 2 487 60 54 PRO HB3 H 1.062 0.01 2 488 60 54 PRO HG2 H 1.431 0.01 2 489 60 54 PRO HG3 H 0.945 0.01 2 490 60 54 PRO HD2 H 2.494 0.01 2 491 60 54 PRO HD3 H 1.176 0.00 2 492 60 54 PRO CA C 61.244 0.06 1 493 60 54 PRO CB C 30.400 0.03 1 494 60 54 PRO CG C 28.117 0.03 1 495 60 54 PRO CD C 48.929 0.03 1 496 61 55 PRO HA H 4.251 0.01 1 497 61 55 PRO HB2 H 2.169 0.01 2 498 61 55 PRO HB3 H 1.763 0.01 2 499 61 55 PRO HG2 H 1.884 0.01 2 500 61 55 PRO HG3 H 1.801 0.01 2 501 61 55 PRO HD2 H 3.575 0.01 2 502 61 55 PRO HD3 H 3.367 0.01 2 503 61 55 PRO CA C 61.837 0.07 1 504 61 55 PRO CB C 32.120 0.05 1 505 61 55 PRO CG C 27.091 0.02 1 506 61 55 PRO CD C 49.998 0.05 1 507 62 56 TYR H H 8.762 0.00 1 508 62 56 TYR HA H 3.855 0.01 1 509 62 56 TYR HB2 H 2.661 0.01 2 510 62 56 TYR HB3 H 2.479 0.01 2 511 62 56 TYR HD1 H 6.716 0.01 3 512 62 56 TYR HE1 H 6.461 0.01 3 513 62 56 TYR CA C 57.390 0.05 1 514 62 56 TYR CB C 39.413 0.01 1 515 62 56 TYR CE1 C 118.152 0.00 3 516 62 56 TYR N N 124.339 0.00 1 517 63 57 PRO HA H 4.249 0.01 1 518 63 57 PRO HB2 H 1.822 0.01 2 519 63 57 PRO HB3 H 1.732 0.00 2 520 63 57 PRO HG2 H 1.659 0.01 2 521 63 57 PRO HG3 H 1.488 0.01 2 522 63 57 PRO HD2 H 1.767 0.01 2 523 63 57 PRO HD3 H 3.144 0.00 2 524 63 57 PRO CA C 62.875 0.01 1 525 63 57 PRO CB C 30.765 0.03 1 526 63 57 PRO CG C 27.034 0.03 1 527 63 57 PRO CD C 49.896 0.05 1 528 64 58 LYS H H 7.884 0.00 1 529 64 58 LYS HB2 H 1.812 0.01 2 530 64 58 LYS HB3 H 1.712 0.01 2 531 64 58 LYS HG2 H 1.486 0.01 2 532 64 58 LYS HG3 H 1.416 0.01 2 533 64 58 LYS HD3 H 1.675 0.01 2 534 64 58 LYS HE2 H 2.998 0.01 2 535 64 58 LYS CB C 33.464 0.03 1 536 64 58 LYS CG C 24.933 0.06 1 537 64 58 LYS CD C 29.187 0.03 1 538 64 58 LYS CE C 42.174 0.02 1 539 64 58 LYS N N 123.791 0.01 1 540 65 59 HIS H H 8.084 0.00 1 541 65 59 HIS HB3 H 3.049 0.00 2 542 65 59 HIS HD2 H 7.194 0.00 1 543 65 59 HIS CD2 C 119.710 0.00 1 544 65 59 HIS N N 125.691 0.01 1 stop_ save_