data_18327 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the atypical SH3 domain of DOCK180 ; _BMRB_accession_number 18327 _BMRB_flat_file_name bmr18327.str _Entry_type original _Submission_date 2012-03-14 _Accession_date 2012-03-14 _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 Liu Xiangrong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 314 "13C chemical shifts" 177 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-16 update BMRB 'update entry citation' 2013-01-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SH3 domain of DOCK180.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23239367 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Xiangrong . . 2 Li Fengjuan . . 3 Pan Zhu . . 4 Wang Wenning . . 5 Wen Wenyu . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 81 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 906 _Page_last 910 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'atypical SH3 domain of DOCK180' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'atypical SH3 domain of DOCK180' $SH3 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_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3 _Molecular_mass 8659.928 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MTRWVPTKREEKYGVAFYNY DARGADELSLQIGDTVHILE TYEGWYRGYTLRKKSKKGIF PASYIHLKEAIVEG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 ARG 4 TRP 5 VAL 6 PRO 7 THR 8 LYS 9 ARG 10 GLU 11 GLU 12 LYS 13 TYR 14 GLY 15 VAL 16 ALA 17 PHE 18 TYR 19 ASN 20 TYR 21 ASP 22 ALA 23 ARG 24 GLY 25 ALA 26 ASP 27 GLU 28 LEU 29 SER 30 LEU 31 GLN 32 ILE 33 GLY 34 ASP 35 THR 36 VAL 37 HIS 38 ILE 39 LEU 40 GLU 41 THR 42 TYR 43 GLU 44 GLY 45 TRP 46 TYR 47 ARG 48 GLY 49 TYR 50 THR 51 LEU 52 ARG 53 LYS 54 LYS 55 SER 56 LYS 57 LYS 58 GLY 59 ILE 60 PHE 61 PRO 62 ALA 63 SER 64 TYR 65 ILE 66 HIS 67 LEU 68 LYS 69 GLU 70 ALA 71 ILE 72 VAL 73 GLU 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 18832 entity 100.00 74 100.00 100.00 6.42e-46 PDB 2M0Y "Solution Structure Of The Sh3 Domain Of Dock180" 100.00 74 100.00 100.00 6.42e-46 DBJ BAA09454 "DOCK180 protein [Homo sapiens]" 100.00 1865 100.00 100.00 4.82e-43 DBJ BAC38645 "unnamed protein product [Mus musculus]" 100.00 289 100.00 100.00 7.24e-45 DBJ BAE24599 "unnamed protein product [Mus musculus]" 100.00 289 100.00 100.00 6.17e-45 GB AAI46858 "Dedicator of cytokinesis 1 [Homo sapiens]" 100.00 1865 100.00 100.00 4.87e-43 GB EDL17793 "mCG125673, isoform CRA_a [Mus musculus]" 100.00 956 100.00 100.00 7.35e-43 GB EDL17794 "mCG125673, isoform CRA_b [Mus musculus]" 100.00 1862 100.00 100.00 3.97e-43 GB EDL17796 "mCG125673, isoform CRA_d [Mus musculus]" 100.00 1049 100.00 100.00 1.24e-43 GB EDL17797 "mCG125673, isoform CRA_e [Mus musculus]" 100.00 713 100.00 100.00 3.69e-43 REF NP_001028592 "dedicator of cytokinesis protein 1 [Mus musculus]" 100.00 1865 100.00 100.00 3.97e-43 REF NP_001137330 "dedicator of cytokinesis protein 1 [Rattus norvegicus]" 100.00 1864 100.00 100.00 3.54e-43 REF NP_001277152 "dedicator of cytokinesis protein 1 isoform 1 [Homo sapiens]" 100.00 1886 100.00 100.00 4.00e-43 REF NP_001371 "dedicator of cytokinesis protein 1 isoform 2 [Homo sapiens]" 100.00 1865 100.00 100.00 4.82e-43 REF XP_001089124 "PREDICTED: dedicator of cytokinesis protein 1 [Macaca mulatta]" 79.73 1021 100.00 100.00 3.72e-32 SP Q14185 "RecName: Full=Dedicator of cytokinesis protein 1; AltName: Full=180 kDa protein downstream of CRK; Short=DOCK180" 100.00 1865 100.00 100.00 4.69e-43 SP Q8BUR4 "RecName: Full=Dedicator of cytokinesis protein 1; AltName: Full=180 kDa protein downstream of CRK; Short=DOCK180" 100.00 1865 100.00 100.00 3.97e-43 TPG DAA14676 "TPA: dedicator of cytokinesis 1 [Bos taurus]" 78.38 2071 98.28 98.28 1.86e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3 Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SH3 'recombinant technology' . Escherichia coli . pGEX-4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SH3-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.4 mM '[U-100% 15N]' PBS 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_SH3-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.4 mM '[U-100% 13C; U-100% 15N]' PBS 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_SH3-3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.4 mM '[U-100% 13C; U-100% 15N]' PBS 50 mM 'natural abundance' DTT 1 mM '[U-100% 2H]' EDTA 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_SH3-4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.4 mM 'natural abundance' PBS 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH3-1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SH3-1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH3-2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SH3-2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH3-2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SH3-2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SH3-3 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SH3-3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $SH3-4 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $SH3-4 save_ ####################### # Sample conditions # ####################### save_sample_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . 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_shif _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $SH3-1 $SH3-2 $SH3-3 $SH3-4 stop_ _Sample_conditions_label $sample_condition _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'atypical SH3 domain of DOCK180' _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 13 13 TYR HA H 5.5600 . 1 2 13 13 TYR HB2 H 2.7400 . 2 3 13 13 TYR HB3 H 2.8900 . 2 4 13 13 TYR CA C 55.8600 . 1 5 13 13 TYR CB C 42.4400 . 1 6 14 14 GLY H H 8.4060 . 1 7 14 14 GLY HA2 H 3.5800 . 2 8 14 14 GLY HA3 H 4.8200 . 2 9 14 14 GLY CA C 45.2400 . 1 10 14 14 GLY N N 105.4000 . 1 11 15 15 VAL H H 8.8540 . 1 12 15 15 VAL HA H 5.3300 . 1 13 15 15 VAL HB H 1.9500 . 1 14 15 15 VAL HG1 H 0.9500 . . 15 15 15 VAL HG2 H 0.9800 . . 16 15 15 VAL CA C 59.2100 . 1 17 15 15 VAL CB C 35.7400 . 1 18 15 15 VAL CG1 C 20.6400 . 2 19 15 15 VAL CG2 C 21.3800 . 2 20 15 15 VAL N N 118.9000 . 1 21 16 16 ALA H H 9.1120 . 1 22 16 16 ALA HA H 5.0000 . 1 23 16 16 ALA HB H 1.4800 . . 24 16 16 ALA CA C 52.0000 . 1 25 16 16 ALA CB C 19.3300 . 1 26 16 16 ALA N N 129.4000 . 1 27 17 17 PHE H H 8.7850 . 1 28 17 17 PHE HA H 4.7400 . 1 29 17 17 PHE HB2 H 2.4300 . 2 30 17 17 PHE HB3 H 2.8900 . 2 31 17 17 PHE CA C 56.2300 . 1 32 17 17 PHE CB C 40.0000 . 1 33 17 17 PHE N N 123.9000 . 1 34 18 18 TYR H H 7.2880 . 1 35 18 18 TYR HA H 4.4900 . 1 36 18 18 TYR HB2 H 2.2300 . 2 37 18 18 TYR HB3 H 2.7800 . 2 38 18 18 TYR CA C 55.3000 . 1 39 18 18 TYR CB C 42.8100 . 1 40 18 18 TYR N N 118.1000 . 1 41 19 19 ASN H H 8.1220 . 1 42 19 19 ASN HA H 4.7100 . 1 43 19 19 ASN HB2 H 2.6400 . 2 44 19 19 ASN HB3 H 2.7500 . 2 45 19 19 ASN CA C 52.9400 . 1 46 19 19 ASN CB C 39.0600 . 1 47 19 19 ASN N N 116.8000 . 1 48 20 20 TYR H H 8.9940 . 1 49 20 20 TYR HA H 4.7100 . 1 50 20 20 TYR HB2 H 2.5300 . 2 51 20 20 TYR HB3 H 2.7900 . 2 52 20 20 TYR CA C 57.7200 . 1 53 20 20 TYR CB C 42.2500 . 1 54 20 20 TYR N N 122.0000 . 1 55 21 21 ASP H H 7.8390 . 1 56 21 21 ASP HA H 4.7900 . 1 57 21 21 ASP HB2 H 2.2400 . 2 58 21 21 ASP HB3 H 2.3500 . 2 59 21 21 ASP CA C 52.3700 . 1 60 21 21 ASP CB C 41.1300 . 1 61 21 21 ASP N N 128.5000 . 1 62 22 22 ALA H H 8.1070 . 1 63 22 22 ALA HA H 4.0500 . 1 64 22 22 ALA HB H 1.3700 . . 65 22 22 ALA CA C 52.9400 . 1 66 22 22 ALA CB C 20.4500 . 1 67 22 22 ALA N N 125.2000 . 1 68 23 23 ARG H H 8.8890 . 1 69 23 23 ARG HA H 4.3500 . 1 70 23 23 ARG HB2 H 2.0100 . . 71 23 23 ARG HB3 H 2.0100 . . 72 23 23 ARG HG2 H 1.6700 . . 73 23 23 ARG HG3 H 1.6700 . . 74 23 23 ARG HD2 H 3.3300 . . 75 23 23 ARG HD3 H 3.3300 . . 76 23 23 ARG CA C 55.4900 . 1 77 23 23 ARG CB C 30.7000 . 1 78 23 23 ARG CG C 26.9700 . 1 79 23 23 ARG CD C 43.3700 . 1 80 23 23 ARG N N 122.2000 . 1 81 24 24 GLY H H 7.2670 . 1 82 24 24 GLY HA2 H 4.0000 . 2 83 24 24 GLY HA3 H 4.1700 . 2 84 24 24 GLY CA C 44.5000 . 1 85 24 24 GLY N N 105.2000 . 1 86 25 25 ALA H H 8.6210 . 1 87 25 25 ALA HA H 4.1600 . 1 88 25 25 ALA HB H 1.4500 . . 89 25 25 ALA CA C 54.4400 . 1 90 25 25 ALA CB C 18.7700 . 1 91 25 25 ALA N N 122.2000 . 1 92 26 26 ASP H H 8.9490 . 1 93 26 26 ASP HA H 4.7000 . 1 94 26 26 ASP HB2 H 2.6600 . 2 95 26 26 ASP HB3 H 2.7000 . 2 96 26 26 ASP CA C 53.8700 . 1 97 26 26 ASP CB C 40.3900 . 1 98 26 26 ASP N N 114.7000 . 1 99 27 27 GLU H H 7.5420 . 1 100 27 27 GLU HA H 5.2200 . 1 101 27 27 GLU HB2 H 2.2100 . 2 102 27 27 GLU HB3 H 2.6700 . 2 103 27 27 GLU HG2 H 2.2300 . . 104 27 27 GLU HG3 H 2.2300 . . 105 27 27 GLU CA C 54.9300 . 1 106 27 27 GLU CB C 32.8800 . 1 107 27 27 GLU CG C 36.2900 . 1 108 27 27 GLU N N 118.8000 . 1 109 28 28 LEU H H 8.8970 . 1 110 28 28 LEU HA H 4.7600 . 1 111 28 28 LEU HB2 H 1.3500 . 2 112 28 28 LEU HB3 H 1.7100 . 2 113 28 28 LEU HG H 1.6300 . 1 114 28 28 LEU HD1 H 0.8800 . . 115 28 28 LEU HD2 H 1.0500 . . 116 28 28 LEU CA C 53.1200 . 1 117 28 28 LEU CB C 44.5000 . 1 118 28 28 LEU CG C 26.7900 . 1 119 28 28 LEU CD1 C 23.8000 . 2 120 28 28 LEU CD2 C 25.4800 . 2 121 28 28 LEU N N 121.4000 . 1 122 29 29 SER H H 7.9490 . 1 123 29 29 SER HA H 5.0300 . 1 124 29 29 SER HB2 H 3.8200 . 2 125 29 29 SER HB3 H 4.1600 . 2 126 29 29 SER CA C 58.4700 . 1 127 29 29 SER CB C 63.6900 . 1 128 29 29 SER N N 115.7000 . 1 129 30 30 LEU H H 9.5030 . 1 130 30 30 LEU HA H 4.8000 . 1 131 30 30 LEU HB2 H 1.1900 . 2 132 30 30 LEU HB3 H 1.7800 . 2 133 30 30 LEU HG H 1.6300 . 1 134 30 30 LEU HD1 H 0.2800 . . 135 30 30 LEU HD2 H 0.6200 . . 136 30 30 LEU CA C 52.9400 . 1 137 30 30 LEU CB C 46.3700 . 1 138 30 30 LEU CG C 26.0400 . 1 139 30 30 LEU CD1 C 22.6900 . 2 140 30 30 LEU CD2 C 26.0400 . 2 141 30 30 LEU N N 121.3000 . 1 142 31 31 GLN H H 9.1520 . 1 143 31 31 GLN HA H 5.0700 . 1 144 31 31 GLN HB2 H 1.8300 . 2 145 31 31 GLN HB3 H 1.9500 . 2 146 31 31 GLN HG2 H 2.2800 . . 147 31 31 GLN HG3 H 2.2800 . . 148 31 31 GLN CA C 52.9400 . 1 149 31 31 GLN CB C 31.1900 . 1 150 31 31 GLN CG C 34.0000 . 1 151 31 31 GLN N N 123.1000 . 1 152 32 32 ILE H H 8.0190 . 1 153 32 32 ILE HA H 3.0300 . 1 154 32 32 ILE HB H 1.4700 . 1 155 32 32 ILE HG12 H 0.4600 . 2 156 32 32 ILE HG13 H 1.4300 . 2 157 32 32 ILE HG2 H 0.7800 . . 158 32 32 ILE HD1 H 0.8600 . . 159 32 32 ILE CA C 64.2500 . 1 160 32 32 ILE CB C 37.9400 . 1 161 32 32 ILE CG1 C 29.0200 . 1 162 32 32 ILE CG2 C 16.9100 . 1 163 32 32 ILE CD1 C 13.9300 . 1 164 32 32 ILE N N 120.8000 . 1 165 33 33 GLY H H 8.7770 . 1 166 33 33 GLY HA2 H 3.5000 . 2 167 33 33 GLY HA3 H 4.4600 . 2 168 33 33 GLY CA C 44.5000 . 1 169 33 33 GLY N N 115.7000 . 1 170 34 34 ASP H H 8.6900 . 1 171 34 34 ASP HA H 4.6400 . 1 172 34 34 ASP HB2 H 2.3200 . 2 173 34 34 ASP HB3 H 2.8300 . 2 174 34 34 ASP CA C 55.8600 . 1 175 34 34 ASP CB C 41.3100 . 1 176 34 34 ASP N N 122.3000 . 1 177 35 35 THR H H 8.3890 . 1 178 35 35 THR HA H 5.1600 . 1 179 35 35 THR HB H 4.0900 . 1 180 35 35 THR HG2 H 1.3300 . . 181 35 35 THR CA C 61.4500 . 1 182 35 35 THR CB C 69.0900 . 1 183 35 35 THR CG2 C 22.3100 . 1 184 35 35 THR N N 117.9000 . 1 185 36 36 VAL H H 9.0190 . 1 186 36 36 VAL HA H 5.1000 . 1 187 36 36 VAL HB H 1.6400 . 1 188 36 36 VAL HG1 H 0.5600 . . 189 36 36 VAL HG2 H 0.2300 . . 190 36 36 VAL CA C 57.9100 . 1 191 36 36 VAL CB C 34.1900 . 1 192 36 36 VAL CG1 C 18.9600 . 2 193 36 36 VAL CG2 C 21.3800 . 2 194 36 36 VAL N N 118.2000 . 1 195 37 37 HIS H H 8.4890 . 1 196 37 37 HIS HA H 4.8400 . 1 197 37 37 HIS HB2 H 2.1200 . 2 198 37 37 HIS HB3 H 2.2200 . 2 199 37 37 HIS CA C 52.5600 . 1 200 37 37 HIS CB C 31.2600 . 1 201 37 37 HIS N N 122.1000 . 1 202 38 38 ILE H H 8.6360 . 1 203 38 38 ILE HA H 3.7800 . 1 204 38 38 ILE HB H 1.4300 . 1 205 38 38 ILE HG12 H 0.3300 . 2 206 38 38 ILE HG13 H 1.0700 . 2 207 38 38 ILE HG2 H 0.3800 . . 208 38 38 ILE HD1 H 0.0300 . . 209 38 38 ILE CA C 61.6400 . 1 210 38 38 ILE CB C 38.8800 . 1 211 38 38 ILE CG1 C 28.4600 . 1 212 38 38 ILE CG2 C 18.7700 . 1 213 38 38 ILE CD1 C 14.4900 . 1 214 38 38 ILE N N 126.4000 . 1 215 39 39 LEU H H 9.1620 . 1 216 39 39 LEU HA H 4.4000 . 1 217 39 39 LEU HB2 H 1.5800 . 2 218 39 39 LEU HB3 H 1.6000 . 2 219 39 39 LEU HG H 1.6100 . 1 220 39 39 LEU HD1 H 0.7200 . . 221 39 39 LEU HD2 H 0.9300 . . 222 39 39 LEU CA C 55.4900 . 1 223 39 39 LEU CB C 43.7500 . 1 224 39 39 LEU CG C 27.1600 . 1 225 39 39 LEU CD1 C 22.3100 . 2 226 39 39 LEU CD2 C 25.4800 . 2 227 39 39 LEU N N 126.0000 . 1 228 40 40 GLU HA H 7.8950 . 1 229 40 40 GLU HB2 H 1.9550 . 2 230 40 40 GLU HB3 H 2.1450 . 2 231 40 40 GLU HG2 H 1.2500 . . 232 40 40 GLU HG3 H 1.2500 . . 233 40 40 GLU N N 115.1000 . 1 234 41 41 THR H H 8.1620 . 1 235 41 41 THR HA H 4.2700 . 1 236 41 41 THR HB H 4.2500 . 1 237 41 41 THR HG2 H 1.1200 . . 238 41 41 THR CA C 60.8900 . 1 239 41 41 THR CB C 69.6500 . 1 240 41 41 THR CG2 C 23.0600 . 1 241 41 41 THR N N 116.4000 . 1 242 43 43 GLU H H 8.1080 . 1 243 43 43 GLU HA H 4.2700 . 1 244 43 43 GLU HB2 H 1.6700 . 2 245 43 43 GLU HB3 H 1.9100 . 2 246 43 43 GLU HG2 H 2.0200 . . 247 43 43 GLU HG3 H 2.0200 . . 248 43 43 GLU CA C 57.3500 . 1 249 43 43 GLU CB C 26.7900 . 1 250 43 43 GLU CG C 33.6300 . 1 251 43 43 GLU N N 123.3000 . 1 252 44 44 GLY HA2 H 3.6300 . 2 253 44 44 GLY HA3 H 3.8400 . 2 254 44 44 GLY CA C 45.4400 . 1 255 45 45 TRP H H 8.5900 . 1 256 45 45 TRP HA H 4.6900 . 1 257 45 45 TRP N N 124.1000 . 1 258 46 46 TYR HA H 5.6000 . 1 259 46 46 TYR HB2 H 1.8700 . 2 260 46 46 TYR HB3 H 2.5900 . 2 261 46 46 TYR CA C 54.0600 . 1 262 46 46 TYR CB C 42.0600 . 1 263 47 47 ARG H H 8.4950 . 1 264 47 47 ARG HA H 5.0700 . 1 265 47 47 ARG HB2 H 1.5700 . . 266 47 47 ARG HB3 H 1.5700 . . 267 47 47 ARG HG2 H 1.3000 . . 268 47 47 ARG HG3 H 1.3000 . . 269 47 47 ARG CA C 54.0600 . 1 270 47 47 ARG CB C 33.2500 . 1 271 47 47 ARG CG C 27.7200 . 1 272 47 47 ARG N N 118.1000 . 1 273 48 48 GLY H H 9.1830 . 1 274 48 48 GLY HA2 H 3.9800 . 2 275 48 48 GLY HA3 H 5.0200 . 2 276 48 48 GLY CA C 46.5600 . 1 277 48 48 GLY N N 114.0000 . 1 278 49 49 TYR H H 8.1990 . 1 279 49 49 TYR HA H 5.3800 . 1 280 49 49 TYR HB2 H 3.1100 . 2 281 49 49 TYR HB3 H 3.2100 . 2 282 49 49 TYR CA C 55.1100 . 1 283 49 49 TYR CB C 40.7500 . 1 284 49 49 TYR N N 116.2000 . 1 285 50 50 THR H H 9.4360 . 1 286 50 50 THR HA H 5.1200 . 1 287 50 50 THR HB H 4.5000 . 1 288 50 50 THR HG2 H 1.1600 . . 289 50 50 THR CA C 59.7700 . 1 290 50 50 THR CB C 69.4600 . 1 291 50 50 THR CG2 C 21.5700 . 1 292 50 50 THR N N 112.2000 . 1 293 51 51 LEU H H 8.3130 . 1 294 51 51 LEU HA H 4.2300 . 1 295 51 51 LEU HB2 H 1.7400 . 2 296 51 51 LEU HB3 H 1.7800 . 2 297 51 51 LEU HG H 1.7400 . 1 298 51 51 LEU HD1 H 0.9700 . . 299 51 51 LEU HD2 H 1.0000 . . 300 51 51 LEU CA C 56.7900 . 1 301 51 51 LEU CB C 40.0000 . 1 302 51 51 LEU CG C 28.4600 . 1 303 51 51 LEU CD1 C 23.4300 . 2 304 51 51 LEU CD2 C 24.9800 . 2 305 51 51 LEU N N 121.3000 . 1 306 52 52 ARG H H 8.0530 . 1 307 52 52 ARG HA H 4.2500 . 1 308 52 52 ARG HB2 H 1.8700 . . 309 52 52 ARG HB3 H 1.8700 . . 310 52 52 ARG HG2 H 1.6800 . . 311 52 52 ARG HG3 H 1.6800 . . 312 52 52 ARG HD2 H 3.2400 . 2 313 52 52 ARG HD3 H 3.2900 . 2 314 52 52 ARG CA C 57.3500 . 1 315 52 52 ARG CB C 30.5100 . 1 316 52 52 ARG CG C 27.5300 . 1 317 52 52 ARG CD C 43.0000 . 1 318 52 52 ARG N N 116.6000 . 1 319 53 53 LYS H H 7.6550 . 1 320 53 53 LYS HA H 4.6200 . 1 321 53 53 LYS HB2 H 1.6000 . 2 322 53 53 LYS HB3 H 1.9100 . 2 323 53 53 LYS HG2 H 1.3600 . . 324 53 53 LYS HG3 H 1.3600 . . 325 53 53 LYS HD2 H 1.6700 . . 326 53 53 LYS HD3 H 1.6700 . . 327 53 53 LYS HE2 H 2.9400 . . 328 53 53 LYS HE3 H 2.9400 . . 329 53 53 LYS CA C 54.6200 . 1 330 53 53 LYS CB C 32.3100 . 1 331 53 53 LYS CG C 25.1100 . 1 332 53 53 LYS CD C 29.0200 . 1 333 53 53 LYS CE C 41.6900 . 1 334 53 53 LYS N N 122.6000 . 1 335 54 54 LYS H H 8.4990 . 1 336 54 54 LYS HA H 4.0900 . 1 337 54 54 LYS HB2 H 1.5400 . . 338 54 54 LYS HB3 H 1.5400 . . 339 54 54 LYS HG2 H 1.3600 . . 340 54 54 LYS HG3 H 1.3600 . . 341 54 54 LYS HD2 H 1.5900 . . 342 54 54 LYS HD3 H 1.5900 . . 343 54 54 LYS HE2 H 2.7800 . 2 344 54 54 LYS HE3 H 2.8400 . 2 345 54 54 LYS CA C 58.4700 . 1 346 54 54 LYS CB C 32.1300 . 1 347 54 54 LYS CG C 25.2900 . 1 348 54 54 LYS CD C 29.2100 . 1 349 54 54 LYS CE C 41.9600 . 1 350 54 54 LYS N N 124.9000 . 1 351 55 55 SER H H 7.8620 . 1 352 55 55 SER HA H 4.1400 . 1 353 55 55 SER HB2 H 3.7900 . 2 354 55 55 SER HB3 H 3.9800 . 2 355 55 55 SER CA C 58.4700 . 1 356 55 55 SER CB C 63.3100 . 1 357 55 55 SER N N 110.1000 . 1 358 56 56 LYS H H 7.4810 . 1 359 56 56 LYS HA H 4.7000 . 1 360 56 56 LYS HB2 H 1.6600 . 2 361 56 56 LYS HB3 H 1.9900 . 2 362 56 56 LYS HG2 H 1.4000 . . 363 56 56 LYS HG3 H 1.4000 . . 364 56 56 LYS HD2 H 1.7500 . . 365 56 56 LYS HD3 H 1.7500 . . 366 56 56 LYS HE2 H 2.9600 . 2 367 56 56 LYS HE3 H 3.0400 . 2 368 56 56 LYS CA C 54.8100 . 1 369 56 56 LYS CB C 33.2500 . 1 370 56 56 LYS CG C 24.9200 . 1 371 56 56 LYS CD C 29.0200 . 1 372 56 56 LYS CE C 41.6900 . 1 373 56 56 LYS N N 124.0000 . 1 374 57 57 LYS H H 8.4750 . 1 375 57 57 LYS HA H 5.3300 . 1 376 57 57 LYS HB2 H 1.7300 . 2 377 57 57 LYS HB3 H 1.8000 . 2 378 57 57 LYS HG2 H 1.4200 . . 379 57 57 LYS HG3 H 1.4200 . . 380 57 57 LYS HD2 H 1.6800 . 2 381 57 57 LYS HD3 H 1.7200 . 2 382 57 57 LYS HE2 H 2.9800 . . 383 57 57 LYS HE3 H 2.9800 . . 384 57 57 LYS CA C 54.6200 . 1 385 57 57 LYS CB C 34.2400 . 1 386 57 57 LYS CG C 24.5500 . 1 387 57 57 LYS CD C 29.5800 . 1 388 57 57 LYS CE C 41.6900 . 1 389 57 57 LYS N N 125.7000 . 1 390 58 58 GLY H H 9.0730 . 1 391 58 58 GLY HA2 H 3.9400 . 2 392 58 58 GLY HA3 H 4.3900 . 2 393 58 58 GLY CA C 45.6200 . 1 394 58 58 GLY N N 109.4000 . 1 395 59 59 ILE H H 8.6280 . 1 396 59 59 ILE HA H 6.0000 . 1 397 59 59 ILE HB H 1.9700 . 1 398 59 59 ILE HG12 H 0.9000 . 2 399 59 59 ILE HG13 H 1.4500 . 2 400 59 59 ILE HG2 H 0.7100 . . 401 59 59 ILE HD1 H 0.3000 . . 402 59 59 ILE CA C 59.5900 . 1 403 59 59 ILE CB C 41.1400 . 1 404 59 59 ILE CG1 C 26.4100 . 1 405 59 59 ILE CG2 C 18.0300 . 1 406 59 59 ILE CD1 C 13.1800 . 1 407 59 59 ILE N N 113.9000 . 1 408 60 60 PHE H H 8.7240 . 1 409 60 60 PHE HA H 5.1200 . 1 410 60 60 PHE HB2 H 2.6300 . 2 411 60 60 PHE HB3 H 3.5700 . 2 412 60 60 PHE CA C 54.0600 . 1 413 60 60 PHE CB C 37.1900 . 1 414 60 60 PHE N N 116.9000 . 1 415 61 61 PRO HA H 3.4800 . 1 416 61 61 PRO HB2 H 1.1700 . 2 417 61 61 PRO HB3 H 1.2400 . 2 418 61 61 PRO HG2 H 0.8300 . 2 419 61 61 PRO HG3 H 0.4400 . 2 420 61 61 PRO HD2 H 2.3400 . 2 421 61 61 PRO HD3 H 2.6300 . 2 422 61 61 PRO CA C 62.2000 . 1 423 61 61 PRO CB C 31.1900 . 1 424 61 61 PRO CG C 27.3400 . 1 425 61 61 PRO CD C 50.1200 . 1 426 62 62 ALA H H 7.8980 . 1 427 62 62 ALA HA H 3.7200 . 1 428 62 62 ALA HB H 0.4600 . . 429 62 62 ALA CA C 54.3700 . 1 430 62 62 ALA CB C 17.6500 . 1 431 62 62 ALA N N 124.6000 . 1 432 63 63 SER H H 8.0300 . 1 433 63 63 SER HA H 4.2000 . 1 434 63 63 SER HB2 H 3.7000 . 2 435 63 63 SER HB3 H 3.8600 . 2 436 63 63 SER CA C 59.4000 . 1 437 63 63 SER CB C 62.3800 . 1 438 63 63 SER N N 109.7000 . 1 439 64 64 TYR H H 7.1240 . 1 440 64 64 TYR HA H 4.2600 . 1 441 64 64 TYR HB2 H 2.7400 . 2 442 64 64 TYR HB3 H 3.2000 . 2 443 64 64 TYR CA C 57.7200 . 1 444 64 64 TYR CB C 37.5600 . 1 445 64 64 TYR N N 120.3000 . 1 446 65 65 ILE H H 7.6710 . 1 447 65 65 ILE HA H 4.8300 . 1 448 65 65 ILE HB H 2.4000 . 1 449 65 65 ILE HG12 H 1.5300 . 2 450 65 65 ILE HG13 H 2.0300 . 2 451 65 65 ILE HG2 H 0.7800 . . 452 65 65 ILE HD1 H 0.6400 . . 453 65 65 ILE CA C 56.9800 . 1 454 65 65 ILE CB C 39.6300 . 1 455 65 65 ILE CG1 C 26.9700 . 1 456 65 65 ILE CG2 C 18.4000 . 1 457 65 65 ILE CD1 C 10.3900 . 1 458 65 65 ILE N N 118.0000 . 1 459 66 66 HIS H H 9.1590 . 1 460 66 66 HIS HA H 5.1300 . 1 461 66 66 HIS HB2 H 2.8900 . 2 462 66 66 HIS HB3 H 3.0500 . 2 463 66 66 HIS CA C 53.0600 . 1 464 66 66 HIS CB C 30.5100 . 1 465 66 66 HIS N N 124.5000 . 1 466 67 67 LEU H H 8.9790 . 1 467 67 67 LEU HA H 4.5600 . 1 468 67 67 LEU HB2 H 1.5000 . 2 469 67 67 LEU HB3 H 1.7900 . 2 470 67 67 LEU HG H 1.8000 . 1 471 67 67 LEU HD1 H 0.7000 . . 472 67 67 LEU HD2 H 0.9700 . . 473 67 67 LEU CA C 55.3000 . 1 474 67 67 LEU CB C 42.0600 . 1 475 67 67 LEU CG C 27.1600 . 1 476 67 67 LEU CD1 C 23.0600 . 2 477 67 67 LEU CD2 C 25.4800 . 2 478 67 67 LEU N N 127.4000 . 1 479 68 68 LYS H H 8.4990 . 1 480 68 68 LYS HA H 4.4900 . 1 481 68 68 LYS HB2 H 1.5500 . 2 482 68 68 LYS HB3 H 1.8200 . 2 483 68 68 LYS HG2 H 1.4000 . . 484 68 68 LYS HG3 H 1.4000 . . 485 68 68 LYS HD2 H 1.6500 . . 486 68 68 LYS HD3 H 1.6500 . . 487 68 68 LYS HE2 H 2.8600 . . 488 68 68 LYS HE3 H 2.8600 . . 489 68 68 LYS CA C 55.1100 . 1 490 68 68 LYS CB C 34.6100 . 1 491 68 68 LYS CG C 24.5500 . 1 492 68 68 LYS CD C 29.0200 . 1 493 68 68 LYS CE C 41.6900 . 1 494 68 68 LYS N N 121.9000 . 1 495 69 69 GLU H H 8.5690 . 1 496 69 69 GLU HA H 4.2900 . 1 497 69 69 GLU HB2 H 1.9500 . 2 498 69 69 GLU HB3 H 2.0500 . 2 499 69 69 GLU HG2 H 2.2800 . . 500 69 69 GLU HG3 H 2.2800 . . 501 69 69 GLU CA C 56.6100 . 1 502 69 69 GLU CB C 30.3300 . 1 503 69 69 GLU CG C 36.2900 . 1 504 69 69 GLU N N 122.1000 . 1 505 70 70 ALA H H 8.1810 . 1 506 70 70 ALA HA H 4.2100 . 1 507 70 70 ALA HB H 1.2800 . . 508 70 70 ALA CA C 51.8100 . 1 509 70 70 ALA CB C 19.7000 . 1 510 70 70 ALA N N 123.3000 . 1 511 71 71 ILE H H 7.7890 . 1 512 71 71 ILE HA H 4.0700 . 1 513 71 71 ILE HB H 1.6500 . 1 514 71 71 ILE HG12 H 0.9800 . 2 515 71 71 ILE HG13 H 1.2800 . 2 516 71 71 ILE HG2 H 0.7300 . . 517 71 71 ILE HD1 H 0.7700 . . 518 71 71 ILE CA C 60.3300 . 1 519 71 71 ILE CB C 38.6900 . 1 520 71 71 ILE CG1 C 27.1600 . 1 521 71 71 ILE CG2 C 17.4700 . 1 522 71 71 ILE CD1 C 12.9900 . 1 523 71 71 ILE N N 120.0000 . 1 524 72 72 VAL H H 8.0890 . 1 525 72 72 VAL HA H 4.0700 . 1 526 72 72 VAL HB H 1.9800 . 1 527 72 72 VAL HG1 H 0.8600 . . 528 72 72 VAL HG2 H 0.8800 . . 529 72 72 VAL CA C 61.6400 . 1 530 72 72 VAL CB C 32.6900 . 1 531 72 72 VAL CG1 C 20.6400 . 2 532 72 72 VAL CG2 C 21.1900 . 2 533 72 72 VAL N N 124.4000 . 1 534 73 73 GLU H H 8.4640 . 1 535 73 73 GLU HA H 4.3000 . 1 536 73 73 GLU HB2 H 1.9400 . 2 537 73 73 GLU HB3 H 2.0500 . 2 538 73 73 GLU HG2 H 2.2300 . . 539 73 73 GLU HG3 H 2.2300 . . 540 73 73 GLU CA C 56.6100 . 1 541 73 73 GLU CB C 30.7100 . 1 542 73 73 GLU CG C 36.2500 . 1 543 73 73 GLU N N 125.9400 . 1 544 74 74 GLY H H 7.9790 . 1 545 74 74 GLY HA2 H 3.7700 . . 546 74 74 GLY HA3 H 3.7700 . . 547 74 74 GLY CA C 45.8100 . 1 548 74 74 GLY N N 116.6000 . 1 stop_ save_