data_10215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the short-isoform of the second WW domain from the human membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 (MAGI-1) ; _BMRB_accession_number 10215 _BMRB_flat_file_name bmr10215.str _Entry_type new _Submission_date 2008-04-22 _Accession_date 2008-04-22 _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 S. . . 2 Tochio N. . . 3 Tomizawa T. . . 4 Akasaka R. . . 5 Harada T. . . 6 Seki E. . . 7 Sato M. . . 8 Watanabe S. . . 9 Fujikura Y. . . 10 Koshiba S. . . 11 Terada T. . . 12 Shirouzu M. . . 13 Tanaka A. . . 14 Kigawa T. . . 15 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 258 "13C chemical shifts" 198 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-04-04 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for controlling the dimerization and stability of the WW domains of an atypical subfamily. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18562638 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohnishi S. . . 2 Tochio N. . . 3 Tomizawa T. . . 4 Akasaka R. . . 5 Harada T. . . 6 Seki E. . . 7 Sato M. . . 8 Watanabe S. . . 9 Fujikura Y. . . 10 Koshiba S. . . 11 Terada T. . . 12 Shirouzu M. . . 13 Tanaka A. . . 14 Kigawa T. . . 15 Yokoyama S. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein Science' _Journal_volume 17 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1531 _Page_last 1541 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Membrane-associated guanylate kinase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WW domain1' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'WW domain1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GSSGSSGLDSELELPAGWEK IEDPVYGIYYVDHINRKTQY ENPSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LEU 9 ASP 10 SER 11 GLU 12 LEU 13 GLU 14 LEU 15 PRO 16 ALA 17 GLY 18 TRP 19 GLU 20 LYS 21 ILE 22 GLU 23 ASP 24 PRO 25 VAL 26 TYR 27 GLY 28 ILE 29 TYR 30 TYR 31 VAL 32 ASP 33 HIS 34 ILE 35 ASN 36 ARG 37 LYS 38 THR 39 GLN 40 TYR 41 GLU 42 ASN 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 2015-01-31 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 2ZAJ "Solution Structure Of The Short-Isoform Of The Second Ww Domain From The Human Membrane-Associated Guanylate Kinase, Ww And Pdz" 100.00 49 100.00 100.00 1.40e-25 DBJ BAA32002 "BAI1-associated protein 1 [Homo sapiens]" 73.47 1256 100.00 100.00 7.55e-16 DBJ BAD90296 "mKIAA4129 protein [Mus musculus]" 73.47 1125 97.22 100.00 1.11e-15 DBJ BAE37498 "unnamed protein product [Mus musculus]" 73.47 1181 97.22 100.00 1.05e-15 DBJ BAF82492 "unnamed protein product [Homo sapiens]" 73.47 1256 100.00 100.00 7.34e-16 DBJ BAI46753 "membrane associated guanylate kinase, WW and PDZ domain containing 1 [synthetic construct]" 73.47 1258 100.00 100.00 7.00e-16 EMBL CAH91366 "hypothetical protein [Pongo abelii]" 73.47 1030 100.00 100.00 5.75e-16 GB AAC04844 "membrane associated guanylate kinase 1 [Homo sapiens]" 73.47 677 100.00 100.00 5.22e-16 GB AAH95943 "Magi1 protein, partial [Mus musculus]" 73.47 1115 97.22 100.00 1.13e-15 GB AAI50821 "Magi1 protein [Mus musculus]" 73.47 1280 97.22 100.00 1.09e-15 GB AAI67863 "Membrane associated guanylate kinase, WW and PDZ domain containing 1 [synthetic construct]" 73.47 1256 100.00 100.00 7.20e-16 GB AAK94064 "MAGI-1B alpha beta [Homo sapiens]" 73.47 1287 100.00 100.00 7.27e-16 REF NP_001025021 "membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 isoform c [Mus musculus]" 73.47 1471 97.22 100.00 1.08e-15 REF NP_001025216 "membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 [Rattus norvegicus]" 73.47 1255 97.22 100.00 1.15e-15 REF NP_001028229 "membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 isoform c [Homo sapiens]" 73.47 1462 100.00 100.00 7.45e-16 REF NP_001076789 "membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 isoform b [Mus musculus]" 73.47 1255 97.22 100.00 9.07e-16 REF NP_001076790 "membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 isoform d [Mus musculus]" 73.47 1020 97.22 100.00 9.54e-16 SP Q4L1J4 "RecName: Full=Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1; AltName: Full=BAI1-associated prote" 73.47 1255 97.22 100.00 1.15e-15 SP Q6RHR9 "RecName: Full=Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1; AltName: Full=BAI1-associated prote" 73.47 1471 97.22 100.00 1.08e-15 SP Q96QZ7 "RecName: Full=Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1; AltName: Full=Atrophin-1-interactin" 73.47 1491 100.00 100.00 7.08e-16 TPG DAA17112 "TPA: membrane associated guanylate kinase, WW and PDZ domain containing 1 [Bos taurus]" 73.47 1452 100.00 100.00 7.02e-16 stop_ 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_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P070305-17 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 $entity_1 0.7 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . 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 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 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 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K 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 (4.784ppm at 298K) 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_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 domain1' _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 5 5 SER CA C 60.635 0.300 1 2 5 5 SER HA H 4.585 0.030 1 3 5 5 SER CB C 66.298 0.300 1 4 5 5 SER HB2 H 3.945 0.030 1 5 5 5 SER HB3 H 3.945 0.030 1 6 5 5 SER C C 177.168 0.300 1 7 6 6 SER N N 118.338 0.300 1 8 6 6 SER H H 8.569 0.030 1 9 6 6 SER CA C 60.885 0.300 1 10 6 6 SER HA H 4.535 0.030 1 11 6 6 SER CB C 66.148 0.300 1 12 6 6 SER HB2 H 3.945 0.030 1 13 6 6 SER HB3 H 3.945 0.030 1 14 6 6 SER C C 177.326 0.300 1 15 7 7 GLY N N 111.002 0.300 1 16 7 7 GLY H H 8.476 0.030 1 17 7 7 GLY CA C 47.617 0.300 1 18 7 7 GLY HA2 H 4.019 0.030 1 19 7 7 GLY HA3 H 4.019 0.030 1 20 7 7 GLY C C 176.492 0.300 1 21 8 8 LEU N N 121.799 0.300 1 22 8 8 LEU H H 8.193 0.030 1 23 8 8 LEU CA C 57.462 0.300 1 24 8 8 LEU HA H 4.394 0.030 1 25 8 8 LEU CB C 44.690 0.300 1 26 8 8 LEU HB2 H 1.647 0.030 1 27 8 8 LEU HB3 H 1.647 0.030 1 28 8 8 LEU CG C 29.382 0.300 1 29 8 8 LEU CD1 C 27.239 0.300 2 30 8 8 LEU HD1 H 0.886 0.030 1 31 8 8 LEU CD2 C 25.590 0.300 2 32 8 8 LEU HD2 H 0.971 0.030 1 33 8 8 LEU C C 179.755 0.300 1 34 9 9 ASP N N 121.308 0.300 1 35 9 9 ASP H H 8.466 0.030 1 36 9 9 ASP CA C 56.935 0.300 1 37 9 9 ASP HA H 4.606 0.030 1 38 9 9 ASP CB C 43.197 0.300 1 39 9 9 ASP HB2 H 2.752 0.030 2 40 9 9 ASP HB3 H 2.659 0.030 2 41 9 9 ASP C C 178.791 0.300 1 42 10 10 SER N N 115.813 0.300 1 43 10 10 SER H H 8.187 0.030 1 44 10 10 SER CA C 60.991 0.300 1 45 10 10 SER HA H 4.407 0.030 1 46 10 10 SER CB C 66.161 0.300 1 47 10 10 SER HB2 H 3.896 0.030 1 48 10 10 SER HB3 H 3.896 0.030 1 49 10 10 SER C C 176.964 0.300 1 50 11 11 GLU N N 122.677 0.300 1 51 11 11 GLU H H 8.443 0.030 1 52 11 11 GLU CA C 58.754 0.300 1 53 11 11 GLU HA H 4.316 0.030 1 54 11 11 GLU CB C 32.345 0.300 1 55 11 11 GLU HB2 H 1.968 0.030 2 56 11 11 GLU HB3 H 2.091 0.030 2 57 11 11 GLU CG C 38.532 0.300 1 58 11 11 GLU HG2 H 2.314 0.030 2 59 11 11 GLU HG3 H 2.264 0.030 2 60 11 11 GLU C C 178.630 0.300 1 61 12 12 LEU N N 122.751 0.300 1 62 12 12 LEU H H 8.101 0.030 1 63 12 12 LEU CA C 57.200 0.300 1 64 12 12 LEU HA H 4.330 0.030 1 65 12 12 LEU CB C 44.701 0.300 1 66 12 12 LEU HB2 H 1.552 0.030 2 67 12 12 LEU HB3 H 1.629 0.030 2 68 12 12 LEU CG C 29.155 0.300 1 69 12 12 LEU HG H 1.627 0.030 1 70 12 12 LEU CD1 C 27.178 0.300 2 71 12 12 LEU HD1 H 0.899 0.030 1 72 12 12 LEU CD2 C 25.666 0.300 2 73 12 12 LEU HD2 H 0.863 0.030 1 74 12 12 LEU C C 179.430 0.300 1 75 13 13 GLU N N 122.737 0.300 1 76 13 13 GLU H H 8.361 0.030 1 77 13 13 GLU CA C 58.512 0.300 1 78 13 13 GLU HA H 4.272 0.030 1 79 13 13 GLU CB C 32.697 0.300 1 80 13 13 GLU HB2 H 1.935 0.030 2 81 13 13 GLU HB3 H 2.018 0.030 2 82 13 13 GLU CG C 38.614 0.300 1 83 13 13 GLU HG2 H 2.320 0.030 2 84 13 13 GLU HG3 H 2.264 0.030 2 85 13 13 GLU C C 178.439 0.300 1 86 14 14 LEU N N 124.926 0.300 1 87 14 14 LEU H H 8.476 0.030 1 88 14 14 LEU CA C 54.936 0.300 1 89 14 14 LEU HA H 4.513 0.030 1 90 14 14 LEU CB C 44.202 0.300 1 91 14 14 LEU HB2 H 1.728 0.030 2 92 14 14 LEU HB3 H 1.427 0.030 2 93 14 14 LEU CG C 29.224 0.300 1 94 14 14 LEU HG H 1.802 0.030 1 95 14 14 LEU CD1 C 28.602 0.300 2 96 14 14 LEU HD1 H 1.018 0.030 1 97 14 14 LEU CD2 C 26.148 0.300 2 98 14 14 LEU HD2 H 0.837 0.030 1 99 14 14 LEU C C 176.898 0.300 1 100 15 15 PRO CA C 64.197 0.300 1 101 15 15 PRO HA H 4.505 0.030 1 102 15 15 PRO CB C 33.625 0.300 1 103 15 15 PRO HB2 H 1.942 0.030 2 104 15 15 PRO HB3 H 2.421 0.030 2 105 15 15 PRO CG C 29.502 0.300 1 106 15 15 PRO HG2 H 1.492 0.030 2 107 15 15 PRO HG3 H 1.744 0.030 2 108 15 15 PRO CD C 52.465 0.300 1 109 15 15 PRO HD2 H 3.647 0.030 2 110 15 15 PRO HD3 H 2.884 0.030 2 111 15 15 PRO C C 178.217 0.300 1 112 16 16 ALA N N 123.785 0.300 1 113 16 16 ALA H H 8.483 0.030 1 114 16 16 ALA CA C 55.949 0.300 1 115 16 16 ALA HA H 4.250 0.030 1 116 16 16 ALA CB C 20.671 0.300 1 117 16 16 ALA HB H 1.444 0.030 1 118 16 16 ALA C C 180.993 0.300 1 119 17 17 GLY N N 110.361 0.300 1 120 17 17 GLY H H 8.826 0.030 1 121 17 17 GLY CA C 47.644 0.300 1 122 17 17 GLY HA2 H 3.781 0.030 2 123 17 17 GLY HA3 H 4.248 0.030 2 124 17 17 GLY C C 175.678 0.300 1 125 18 18 TRP N N 118.683 0.300 1 126 18 18 TRP H H 7.771 0.030 1 127 18 18 TRP CA C 59.186 0.300 1 128 18 18 TRP HA H 5.710 0.030 1 129 18 18 TRP CB C 34.117 0.300 1 130 18 18 TRP HB2 H 3.292 0.030 2 131 18 18 TRP HB3 H 3.053 0.030 2 132 18 18 TRP CD1 C 129.466 0.300 1 133 18 18 TRP HD1 H 7.111 0.030 1 134 18 18 TRP NE1 N 129.807 0.300 1 135 18 18 TRP HE1 H 10.095 0.030 1 136 18 18 TRP CE3 C 122.546 0.300 1 137 18 18 TRP HE3 H 7.362 0.030 1 138 18 18 TRP CZ2 C 117.251 0.300 1 139 18 18 TRP HZ2 H 7.449 0.030 1 140 18 18 TRP CZ3 C 123.643 0.300 1 141 18 18 TRP HZ3 H 6.824 0.030 1 142 18 18 TRP CH2 C 126.144 0.300 1 143 18 18 TRP HH2 H 6.994 0.030 1 144 18 18 TRP C C 179.094 0.300 1 145 19 19 GLU N N 122.400 0.300 1 146 19 19 GLU H H 9.431 0.030 1 147 19 19 GLU CA C 57.452 0.300 1 148 19 19 GLU HA H 4.668 0.030 1 149 19 19 GLU CB C 36.636 0.300 1 150 19 19 GLU HB2 H 2.029 0.030 1 151 19 19 GLU HB3 H 2.029 0.030 1 152 19 19 GLU CG C 38.284 0.300 1 153 19 19 GLU HG2 H 2.186 0.030 2 154 19 19 GLU HG3 H 2.372 0.030 2 155 19 19 GLU C C 176.242 0.300 1 156 20 20 LYS N N 126.826 0.300 1 157 20 20 LYS H H 8.839 0.030 1 158 20 20 LYS CA C 57.834 0.300 1 159 20 20 LYS HA H 4.396 0.030 1 160 20 20 LYS CB C 36.189 0.300 1 161 20 20 LYS HB2 H 1.855 0.030 2 162 20 20 LYS HB3 H 1.649 0.030 2 163 20 20 LYS CG C 26.921 0.300 1 164 20 20 LYS HG2 H 0.900 0.030 1 165 20 20 LYS HG3 H 0.900 0.030 1 166 20 20 LYS CD C 31.879 0.300 1 167 20 20 LYS HD2 H 1.720 0.030 2 168 20 20 LYS HD3 H 1.665 0.030 2 169 20 20 LYS CE C 44.133 0.300 1 170 20 20 LYS HE2 H 2.905 0.030 1 171 20 20 LYS HE3 H 2.905 0.030 1 172 20 20 LYS C C 176.986 0.300 1 173 21 21 ILE N N 130.514 0.300 1 174 21 21 ILE H H 8.899 0.030 1 175 21 21 ILE CA C 61.347 0.300 1 176 21 21 ILE HA H 4.062 0.030 1 177 21 21 ILE CB C 40.504 0.300 1 178 21 21 ILE HB H 0.671 0.030 1 179 21 21 ILE CG1 C 29.635 0.300 1 180 21 21 ILE HG12 H 0.996 0.030 2 181 21 21 ILE HG13 H 1.038 0.030 2 182 21 21 ILE CG2 C 19.802 0.300 1 183 21 21 ILE HG2 H 0.671 0.030 1 184 21 21 ILE CD1 C 13.551 0.300 1 185 21 21 ILE HD1 H 0.628 0.030 1 186 21 21 ILE C C 176.050 0.300 1 187 22 22 GLU N N 124.786 0.300 1 188 22 22 GLU H H 8.328 0.030 1 189 22 22 GLU CA C 56.983 0.300 1 190 22 22 GLU HA H 4.439 0.030 1 191 22 22 GLU CB C 32.206 0.300 1 192 22 22 GLU HB2 H 1.917 0.030 2 193 22 22 GLU HB3 H 1.780 0.030 2 194 22 22 GLU CG C 38.532 0.300 1 195 22 22 GLU HG2 H 2.025 0.030 2 196 22 22 GLU HG3 H 1.992 0.030 2 197 22 22 GLU C C 176.960 0.300 1 198 23 23 ASP N N 128.273 0.300 1 199 23 23 ASP H H 8.412 0.030 1 200 23 23 ASP CA C 53.796 0.300 1 201 23 23 ASP HA H 5.093 0.030 1 202 23 23 ASP CB C 47.804 0.300 1 203 23 23 ASP HB2 H 2.733 0.030 2 204 23 23 ASP HB3 H 3.175 0.030 2 205 23 23 ASP C C 177.989 0.300 1 206 24 24 PRO CA C 66.947 0.300 1 207 24 24 PRO HA H 4.377 0.030 1 208 24 24 PRO CB C 34.504 0.300 1 209 24 24 PRO HB2 H 1.948 0.030 2 210 24 24 PRO HB3 H 2.354 0.030 2 211 24 24 PRO CG C 29.587 0.300 1 212 24 24 PRO HG2 H 2.074 0.030 2 213 24 24 PRO HG3 H 2.009 0.030 2 214 24 24 PRO CD C 53.348 0.300 1 215 24 24 PRO HD2 H 3.857 0.030 2 216 24 24 PRO HD3 H 3.784 0.030 2 217 24 24 PRO C C 178.884 0.300 1 218 25 25 VAL N N 118.954 0.300 1 219 25 25 VAL H H 8.498 0.030 1 220 25 25 VAL CA C 66.276 0.300 1 221 25 25 VAL HA H 3.885 0.030 1 222 25 25 VAL CB C 35.312 0.300 1 223 25 25 VAL HB H 1.665 0.030 1 224 25 25 VAL CG1 C 22.497 0.300 2 225 25 25 VAL HG1 H 0.304 0.030 1 226 25 25 VAL CG2 C 23.832 0.300 2 227 25 25 VAL HG2 H 0.776 0.030 1 228 25 25 VAL C C 179.867 0.300 1 229 26 26 TYR N N 118.189 0.300 1 230 26 26 TYR H H 8.623 0.030 1 231 26 26 TYR CA C 61.321 0.300 1 232 26 26 TYR HA H 4.495 0.030 1 233 26 26 TYR CB C 41.356 0.300 1 234 26 26 TYR HB2 H 2.596 0.030 2 235 26 26 TYR HB3 H 3.373 0.030 2 236 26 26 TYR CD1 C 135.115 0.300 1 237 26 26 TYR HD1 H 7.178 0.030 1 238 26 26 TYR CD2 C 135.115 0.300 1 239 26 26 TYR HD2 H 7.178 0.030 1 240 26 26 TYR CE1 C 120.367 0.300 1 241 26 26 TYR HE1 H 6.776 0.030 1 242 26 26 TYR CE2 C 120.367 0.300 1 243 26 26 TYR HE2 H 6.776 0.030 1 244 26 26 TYR C C 178.462 0.300 1 245 27 27 GLY N N 110.334 0.300 1 246 27 27 GLY H H 8.220 0.030 1 247 27 27 GLY CA C 47.221 0.300 1 248 27 27 GLY HA2 H 3.910 0.030 2 249 27 27 GLY HA3 H 4.389 0.030 2 250 27 27 GLY C C 175.432 0.300 1 251 28 28 ILE N N 121.398 0.300 1 252 28 28 ILE H H 8.281 0.030 1 253 28 28 ILE CA C 63.218 0.300 1 254 28 28 ILE HA H 4.885 0.030 1 255 28 28 ILE CB C 40.979 0.300 1 256 28 28 ILE HB H 1.730 0.030 1 257 28 28 ILE CG1 C 30.958 0.300 1 258 28 28 ILE HG12 H 0.983 0.030 2 259 28 28 ILE HG13 H 1.685 0.030 2 260 28 28 ILE CG2 C 19.977 0.300 1 261 28 28 ILE HG2 H 0.642 0.030 1 262 28 28 ILE CD1 C 15.764 0.300 1 263 28 28 ILE HD1 H 0.889 0.030 1 264 28 28 ILE C C 179.002 0.300 1 265 29 29 TYR N N 124.797 0.300 1 266 29 29 TYR H H 8.812 0.030 1 267 29 29 TYR CA C 58.567 0.300 1 268 29 29 TYR HA H 4.691 0.030 1 269 29 29 TYR CB C 41.239 0.300 1 270 29 29 TYR HB2 H 2.865 0.030 2 271 29 29 TYR HB3 H 2.611 0.030 2 272 29 29 TYR CD1 C 136.083 0.300 1 273 29 29 TYR HD1 H 6.830 0.030 1 274 29 29 TYR CD2 C 136.083 0.300 1 275 29 29 TYR HD2 H 6.830 0.030 1 276 29 29 TYR CE1 C 119.851 0.300 1 277 29 29 TYR HE1 H 6.554 0.030 1 278 29 29 TYR CE2 C 119.851 0.300 1 279 29 29 TYR HE2 H 6.554 0.030 1 280 29 29 TYR C C 173.343 0.300 1 281 30 30 TYR N N 117.085 0.300 1 282 30 30 TYR H H 8.925 0.030 1 283 30 30 TYR CA C 59.179 0.300 1 284 30 30 TYR HA H 5.431 0.030 1 285 30 30 TYR CB C 43.770 0.300 1 286 30 30 TYR HB2 H 3.083 0.030 2 287 30 30 TYR HB3 H 2.874 0.030 2 288 30 30 TYR CD1 C 135.778 0.300 1 289 30 30 TYR HD1 H 6.897 0.030 1 290 30 30 TYR CD2 C 135.778 0.300 1 291 30 30 TYR HD2 H 6.897 0.030 1 292 30 30 TYR CE1 C 119.495 0.300 1 293 30 30 TYR HE1 H 6.740 0.030 1 294 30 30 TYR CE2 C 119.495 0.300 1 295 30 30 TYR HE2 H 6.740 0.030 1 296 30 30 TYR C C 177.375 0.300 1 297 31 31 VAL N N 121.450 0.300 1 298 31 31 VAL H H 9.204 0.030 1 299 31 31 VAL CA C 62.688 0.300 1 300 31 31 VAL HA H 4.633 0.030 1 301 31 31 VAL CB C 37.509 0.300 1 302 31 31 VAL HB H 1.720 0.030 1 303 31 31 VAL CG1 C 22.355 0.300 2 304 31 31 VAL HG1 H 0.478 0.030 1 305 31 31 VAL CG2 C 23.721 0.300 2 306 31 31 VAL HG2 H 0.829 0.030 1 307 31 31 VAL C C 175.631 0.300 1 308 32 32 ASP N N 126.397 0.300 1 309 32 32 ASP H H 8.361 0.030 1 310 32 32 ASP CA C 53.716 0.300 1 311 32 32 ASP HA H 3.844 0.030 1 312 32 32 ASP CB C 41.631 0.300 1 313 32 32 ASP HB2 H 1.944 0.030 2 314 32 32 ASP HB3 H 0.172 0.030 2 315 32 32 ASP C C 179.908 0.300 1 316 33 33 HIS N N 122.272 0.300 1 317 33 33 HIS H H 8.636 0.030 1 318 33 33 HIS CA C 60.587 0.300 1 319 33 33 HIS HA H 4.269 0.030 1 320 33 33 HIS CB C 33.066 0.300 1 321 33 33 HIS HB2 H 3.083 0.030 1 322 33 33 HIS HB3 H 3.083 0.030 1 323 33 33 HIS CD2 C 120.939 0.300 1 324 33 33 HIS HD2 H 6.960 0.030 1 325 33 33 HIS CE1 C 140.868 0.300 1 326 33 33 HIS HE1 H 7.827 0.030 1 327 33 33 HIS C C 178.929 0.300 1 328 34 34 ILE N N 120.451 0.300 1 329 34 34 ILE H H 8.133 0.030 1 330 34 34 ILE CA C 65.440 0.300 1 331 34 34 ILE HA H 3.880 0.030 1 332 34 34 ILE CB C 39.306 0.300 1 333 34 34 ILE HB H 1.978 0.030 1 334 34 34 ILE CG1 C 30.392 0.300 1 335 34 34 ILE HG12 H 1.200 0.030 2 336 34 34 ILE HG13 H 1.554 0.030 2 337 34 34 ILE CG2 C 18.952 0.300 1 338 34 34 ILE HG2 H 0.806 0.030 1 339 34 34 ILE CD1 C 13.758 0.300 1 340 34 34 ILE HD1 H 0.837 0.030 1 341 34 34 ILE C C 179.561 0.300 1 342 35 35 ASN N N 116.293 0.300 1 343 35 35 ASN H H 7.748 0.030 1 344 35 35 ASN CA C 55.406 0.300 1 345 35 35 ASN HA H 4.623 0.030 1 346 35 35 ASN CB C 41.081 0.300 1 347 35 35 ASN HB2 H 2.397 0.030 2 348 35 35 ASN HB3 H 2.662 0.030 2 349 35 35 ASN ND2 N 119.408 0.300 1 350 35 35 ASN HD21 H 7.021 0.030 2 351 35 35 ASN HD22 H 9.014 0.030 2 352 35 35 ASN C C 176.331 0.300 1 353 36 36 ARG N N 118.342 0.300 1 354 36 36 ARG H H 7.691 0.030 1 355 36 36 ARG CA C 58.927 0.300 1 356 36 36 ARG HA H 3.921 0.030 1 357 36 36 ARG CB C 28.757 0.300 1 358 36 36 ARG HB2 H 2.002 0.030 2 359 36 36 ARG HB3 H 1.792 0.030 2 360 36 36 ARG CG C 29.438 0.300 1 361 36 36 ARG HG2 H 1.470 0.030 1 362 36 36 ARG HG3 H 1.470 0.030 1 363 36 36 ARG CD C 45.618 0.300 1 364 36 36 ARG HD2 H 3.147 0.030 1 365 36 36 ARG HD3 H 3.147 0.030 1 366 36 36 ARG C C 177.156 0.300 1 367 37 37 LYS N N 118.394 0.300 1 368 37 37 LYS H H 7.574 0.030 1 369 37 37 LYS CA C 56.975 0.300 1 370 37 37 LYS HA H 4.761 0.030 1 371 37 37 LYS CB C 38.331 0.300 1 372 37 37 LYS HB2 H 1.587 0.030 2 373 37 37 LYS HB3 H 1.869 0.030 2 374 37 37 LYS CG C 26.789 0.300 1 375 37 37 LYS HG2 H 1.284 0.030 2 376 37 37 LYS HG3 H 1.337 0.030 2 377 37 37 LYS CD C 31.267 0.300 1 378 37 37 LYS HD2 H 1.736 0.030 1 379 37 37 LYS HD3 H 1.736 0.030 1 380 37 37 LYS CE C 44.495 0.300 1 381 37 37 LYS HE2 H 3.043 0.030 1 382 37 37 LYS HE3 H 3.043 0.030 1 383 37 37 LYS C C 177.346 0.300 1 384 38 38 THR N N 114.847 0.300 1 385 38 38 THR H H 8.348 0.030 1 386 38 38 THR CA C 63.013 0.300 1 387 38 38 THR HA H 5.369 0.030 1 388 38 38 THR CB C 73.561 0.300 1 389 38 38 THR HB H 4.008 0.030 1 390 38 38 THR CG2 C 24.228 0.300 1 391 38 38 THR HG2 H 1.062 0.030 1 392 38 38 THR C C 176.244 0.300 1 393 39 39 GLN N N 118.695 0.300 1 394 39 39 GLN H H 9.258 0.030 1 395 39 39 GLN CA C 57.417 0.300 1 396 39 39 GLN HA H 4.862 0.030 1 397 39 39 GLN CB C 33.937 0.300 1 398 39 39 GLN HB2 H 2.482 0.030 2 399 39 39 GLN HB3 H 2.276 0.030 2 400 39 39 GLN CG C 34.627 0.300 1 401 39 39 GLN HG2 H 2.574 0.030 2 402 39 39 GLN HG3 H 2.390 0.030 2 403 39 39 GLN NE2 N 113.882 0.300 1 404 39 39 GLN HE21 H 7.566 0.030 2 405 39 39 GLN HE22 H 6.982 0.030 2 406 39 39 GLN C C 176.863 0.300 1 407 40 40 TYR N N 119.839 0.300 1 408 40 40 TYR H H 8.969 0.030 1 409 40 40 TYR CA C 62.528 0.300 1 410 40 40 TYR HA H 4.737 0.030 1 411 40 40 TYR CB C 41.283 0.300 1 412 40 40 TYR HB2 H 2.934 0.030 2 413 40 40 TYR HB3 H 3.340 0.030 2 414 40 40 TYR CD1 C 135.631 0.300 1 415 40 40 TYR HD1 H 7.409 0.030 1 416 40 40 TYR CD2 C 135.631 0.300 1 417 40 40 TYR HD2 H 7.409 0.030 1 418 40 40 TYR CE1 C 120.571 0.300 1 419 40 40 TYR HE1 H 6.835 0.030 1 420 40 40 TYR CE2 C 120.571 0.300 1 421 40 40 TYR HE2 H 6.835 0.030 1 422 40 40 TYR C C 178.553 0.300 1 423 41 41 GLU N N 119.641 0.300 1 424 41 41 GLU H H 8.136 0.030 1 425 41 41 GLU CA C 58.710 0.300 1 426 41 41 GLU HA H 4.357 0.030 1 427 41 41 GLU CB C 32.272 0.300 1 428 41 41 GLU HB2 H 1.881 0.030 2 429 41 41 GLU HB3 H 1.933 0.030 2 430 41 41 GLU CG C 38.694 0.300 1 431 41 41 GLU HG2 H 2.345 0.030 2 432 41 41 GLU HG3 H 2.255 0.030 2 433 41 41 GLU C C 177.835 0.300 1 434 42 42 ASN N N 123.220 0.300 1 435 42 42 ASN H H 8.597 0.030 1 436 42 42 ASN CA C 53.458 0.300 1 437 42 42 ASN HA H 4.351 0.030 1 438 42 42 ASN CB C 40.674 0.300 1 439 42 42 ASN HB2 H 2.526 0.030 2 440 42 42 ASN HB3 H 2.671 0.030 2 441 42 42 ASN ND2 N 112.216 0.300 1 442 42 42 ASN HD21 H 6.859 0.030 2 443 42 42 ASN HD22 H 7.489 0.030 2 444 42 42 ASN C C 177.142 0.300 1 445 43 43 PRO CA C 65.366 0.300 1 446 43 43 PRO HA H 3.966 0.030 1 447 43 43 PRO CB C 33.339 0.300 1 448 43 43 PRO HB2 H 0.918 0.030 2 449 43 43 PRO CG C 28.558 0.300 1 450 43 43 PRO CD C 52.545 0.300 1 451 43 43 PRO HD2 H 2.752 0.030 2 452 43 43 PRO C C 178.905 0.300 1 453 44 44 SER N N 116.274 0.300 1 454 44 44 SER H H 8.245 0.030 1 455 44 44 SER CA C 61.072 0.300 1 456 44 44 SER HA H 4.268 0.030 1 457 44 44 SER CB C 65.891 0.300 1 458 44 44 SER HB2 H 3.769 0.030 2 459 44 44 SER HB3 H 3.678 0.030 2 460 44 44 SER C C 176.440 0.300 1 461 45 45 GLY N N 109.785 0.300 1 462 45 45 GLY H H 7.793 0.030 1 463 45 45 GLY CA C 46.773 0.300 1 464 45 45 GLY HA2 H 4.062 0.030 2 465 45 45 GLY HA3 H 4.016 0.030 2 466 45 45 GLY C C 173.701 0.300 1 467 46 46 PRO CA C 65.308 0.300 1 468 46 46 PRO HA H 4.479 0.030 1 469 46 46 PRO CB C 34.414 0.300 1 470 46 46 PRO HB2 H 2.281 0.030 2 471 46 46 PRO HB3 H 1.982 0.030 2 472 46 46 PRO CG C 29.345 0.300 1 473 46 46 PRO HG2 H 2.002 0.030 1 474 46 46 PRO HG3 H 2.002 0.030 1 475 46 46 PRO CD C 51.962 0.300 1 476 46 46 PRO HD2 H 3.579 0.030 1 477 46 46 PRO HD3 H 3.579 0.030 1 478 46 46 PRO C C 179.687 0.300 1 479 47 47 SER N N 116.800 0.300 1 480 47 47 SER H H 8.557 0.030 1 481 47 47 SER CA C 60.610 0.300 1 482 47 47 SER HA H 4.503 0.030 1 483 47 47 SER CB C 66.122 0.300 1 484 47 47 SER HB2 H 3.929 0.030 1 485 47 47 SER HB3 H 3.929 0.030 1 486 47 47 SER C C 177.035 0.300 1 487 48 48 SER N N 118.250 0.300 1 488 48 48 SER H H 8.402 0.030 1 489 48 48 SER CA C 60.804 0.300 1 490 48 48 SER HA H 4.529 0.030 1 491 48 48 SER CB C 66.152 0.300 1 492 48 48 SER HB2 H 3.926 0.030 1 493 48 48 SER HB3 H 3.926 0.030 1 494 48 48 SER C C 176.272 0.300 1 495 49 49 GLY N N 117.143 0.300 1 496 49 49 GLY H H 8.104 0.030 1 497 49 49 GLY CA C 48.540 0.300 1 498 49 49 GLY HA2 H 3.809 0.030 1 499 49 49 GLY HA3 H 3.809 0.030 1 500 49 49 GLY C C 181.322 0.300 1 stop_ save_