data_16969 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for homodimerization of the Src-associated during mitosis, 68 kD protein (Sam68) Qua1 domain ; _BMRB_accession_number 16969 _BMRB_flat_file_name bmr16969.str _Entry_type original _Submission_date 2010-06-02 _Accession_date 2010-06-02 _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 Meyer 'N. Helge' . . 2 Tripsianes Konstantinos . . 3 Vincendeaux Michelle . . 4 Madl Tobias . . 5 Kateb Fatiha . . 6 Brack-werner Ruth . . 7 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 176 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-15 update BMRB 'Complete entry citation' 2010-07-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for homodimerization of the Src-associated during mitosis, 68-kDa protein (Sam68) Qua1 domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20610388 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meyer 'N. Helge' . . 2 Tripsianes Konstantinos . . 3 Vincendeau Michelle . . 4 Madl Tobias . . 5 Kateb Fatiha . . 6 Brack-Werner Ruth . . 7 Sattler Michael . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28893 _Page_last 28901 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Sam68 Qua1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KH DOMAIN-CONTAINING\,RNA-BINDING\,SIGNAL TRANSDUCTION-ASSOCIATED PROTEIN 1, chain 1' $KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 'KH DOMAIN-CONTAINING\,RNA-BINDING\,SIGNAL TRANSDUCTION-ASSOCIATED PROTEIN 1, chain 2' $KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 stop_ _System_molecular_weight 9204.4666 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KH_DOMAIN-CONTAINING,RNA-BINDING,SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 _Molecular_mass 4602.2333 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; GAMEPENKYLPELMAEKDSL DPSFTHAMQLLTAEIEKIQK G ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLU 5 PRO 6 GLU 7 ASN 8 LYS 9 TYR 10 LEU 11 PRO 12 GLU 13 LEU 14 MET 15 ALA 16 GLU 17 LYS 18 ASP 19 SER 20 LEU 21 ASP 22 PRO 23 SER 24 PHE 25 THR 26 HIS 27 ALA 28 MET 29 GLN 30 LEU 31 LEU 32 THR 33 ALA 34 GLU 35 ILE 36 GLU 37 LYS 38 ILE 39 GLN 40 LYS 41 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2XA6 "Structural Basis For Homodimerization Of The Src-Associated During Mitosis, 68 Kd Protein (Sam68) Qua1 Domain" 100.00 41 100.00 100.00 4.90e-20 DBJ BAC03643 "unnamed protein product [Homo sapiens]" 95.12 418 100.00 100.00 1.40e-16 DBJ BAE02326 "unnamed protein product [Macaca fascicularis]" 95.12 443 97.44 100.00 1.10e-15 DBJ BAG35762 "unnamed protein product [Homo sapiens]" 95.12 443 97.44 97.44 6.90e-16 DBJ BAG56883 "unnamed protein product [Homo sapiens]" 95.12 423 100.00 100.00 1.59e-16 DBJ BAG64305 "unnamed protein product [Homo sapiens]" 95.12 347 100.00 100.00 6.89e-17 GB AAA59990 "p62 [Homo sapiens]" 95.12 443 100.00 100.00 1.78e-16 GB AAB47504 "Sam68deltaKH [Homo sapiens]" 95.12 404 100.00 100.00 1.24e-16 GB AAH00717 "KH domain containing, RNA binding, signal transduction associated 1 [Homo sapiens]" 95.12 443 100.00 100.00 1.78e-16 GB AAH10132 "KHDRBS1 protein [Homo sapiens]" 95.12 381 100.00 100.00 8.13e-17 GB AAH19109 "KH domain containing, RNA binding, signal transduction associated 1 [Homo sapiens]" 95.12 443 100.00 100.00 1.78e-16 REF NP_001039907 "KH domain-containing, RNA-binding, signal transduction-associated protein 1 [Bos taurus]" 95.12 443 100.00 100.00 1.78e-16 REF NP_001230525 "KH domain containing, RNA binding, signal transduction associated 1 [Sus scrofa]" 95.12 443 100.00 100.00 1.78e-16 REF NP_001258807 "KH domain-containing, RNA-binding, signal transduction-associated protein 1 isoform 2 [Homo sapiens]" 95.12 404 100.00 100.00 1.24e-16 REF NP_001270324 "uncharacterized protein LOC101866029 [Macaca fascicularis]" 95.12 443 97.44 100.00 1.10e-15 REF NP_006550 "KH domain-containing, RNA-binding, signal transduction-associated protein 1 isoform 1 [Homo sapiens]" 95.12 443 100.00 100.00 1.78e-16 SP Q07666 "RecName: Full=KH domain-containing, RNA-binding, signal transduction-associated protein 1; AltName: Full=GAP-associated tyrosin" 95.12 443 100.00 100.00 1.78e-16 TPG DAA32307 "TPA: KH domain containing, RNA binding, signal transduction associated 1 [Bos taurus]" 95.12 443 100.00 100.00 1.78e-16 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 'recombinant technology' 'Escherichia coli' Escherichia coli . n/a 'pETM11 ZZ sam68 Qua1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM uniformly 15N, 13C labeled Sam68 Qua1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous virus' _Details '1 mM uniformly 13C, 15N labled Qua1 aligned with Pf-1 filamentous Phages' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KH_DOMAIN-CONTAINING_RNA-BINDING_SIGNAL_TRANSDUCTION-ASSOCIATED_PROTEIN_1 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address JP.LINGE,MA.WILLIAMS,CA.SPRONK,AM.BONVIN,M. . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address AutoDep . . stop_ loop_ _Task 'data submission' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version any 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 any loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCOCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCACB _Sample_label $sample_1 save_ save_HCC(H)-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(H)-TOCSY _Sample_label $sample_1 save_ save_14N/12C-filtered_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '14N/12C-filtered 3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_14N/12C-filtered_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '14N/12C-filtered 3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HSQC_(RDC)_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC (RDC)' _Sample_label $sample_2 save_ save_HNCO_(RDC)_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCO (RDC)' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [298], pressure [1], ionStrength [100.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100.000 . mM 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 4.7 internal direct . . . 1.000000000 $entry_citation_1 $entry_citation_1 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 $entry_citation_1 $entry_citation_1 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 $entry_citation_1 $entry_citation_1 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' HNCO HNCACB HNCOCACB HCC(H)-TOCSY 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 'KH DOMAIN-CONTAINING\,RNA-BINDING\,SIGNAL TRANSDUCTION-ASSOCIATED PROTEIN 1, chain 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 95 1 GLY HA2 H 3.782 0.020 2 2 95 1 GLY HA3 H 3.782 0.020 2 3 95 1 GLY CA C 46.163 0.200 1 4 96 2 ALA HA H 4.369 0.020 1 5 96 2 ALA HB H 1.421 0.020 1 6 96 2 ALA C C 177.713 0.200 1 7 96 2 ALA CA C 52.638 0.200 1 8 96 2 ALA CB C 19.479 0.200 1 9 97 3 MET H H 8.482 0.020 1 10 97 3 MET HA H 4.486 0.020 1 11 97 3 MET HB2 H 2.108 0.020 2 12 97 3 MET HB3 H 2.031 0.020 2 13 97 3 MET C C 175.993 0.200 1 14 97 3 MET CA C 55.410 0.200 1 15 97 3 MET CB C 32.876 0.200 1 16 97 3 MET N N 119.329 0.200 1 17 98 4 GLU H H 8.375 0.020 1 18 98 4 GLU HA H 4.616 0.020 1 19 98 4 GLU HB2 H 2.076 0.020 2 20 98 4 GLU HB3 H 1.926 0.020 2 21 98 4 GLU HG2 H 2.316 0.020 2 22 98 4 GLU HG3 H 2.316 0.020 2 23 98 4 GLU CA C 54.516 0.200 1 24 98 4 GLU CB C 29.694 0.200 1 25 98 4 GLU CG C 36.013 0.200 1 26 98 4 GLU N N 123.371 0.200 1 27 99 5 PRO HA H 4.426 0.020 1 28 99 5 PRO HB2 H 2.322 0.020 2 29 99 5 PRO HB3 H 1.952 0.020 2 30 99 5 PRO HD2 H 3.828 0.020 2 31 99 5 PRO HD3 H 3.739 0.020 2 32 99 5 PRO HG2 H 2.043 0.020 2 33 99 5 PRO HG3 H 2.043 0.020 2 34 99 5 PRO C C 177.278 0.200 1 35 99 5 PRO CA C 63.483 0.200 1 36 99 5 PRO CB C 32.121 0.200 1 37 99 5 PRO CD C 50.742 0.200 1 38 99 5 PRO CG C 27.420 0.200 1 39 100 6 GLU H H 8.683 0.020 1 40 100 6 GLU HA H 4.226 0.020 1 41 100 6 GLU HB2 H 2.078 0.020 2 42 100 6 GLU HB3 H 2.006 0.020 2 43 100 6 GLU HG2 H 2.319 0.020 2 44 100 6 GLU HG3 H 2.287 0.020 2 45 100 6 GLU C C 176.558 0.200 1 46 100 6 GLU CA C 57.407 0.200 1 47 100 6 GLU CB C 30.077 0.200 1 48 100 6 GLU CG C 36.488 0.200 1 49 100 6 GLU N N 120.977 0.200 1 50 101 7 ASN H H 8.418 0.020 1 51 101 7 ASN HA H 4.675 0.020 1 52 101 7 ASN HB2 H 2.879 0.020 2 53 101 7 ASN HB3 H 2.879 0.020 2 54 101 7 ASN HD21 H 7.746 0.020 2 55 101 7 ASN HD22 H 6.922 0.020 2 56 101 7 ASN C C 175.936 0.200 1 57 101 7 ASN CA C 53.835 0.200 1 58 101 7 ASN CB C 38.760 0.200 1 59 101 7 ASN N N 119.320 0.200 1 60 101 7 ASN ND2 N 112.452 0.200 1 61 102 8 LYS H H 8.394 0.020 1 62 102 8 LYS HA H 4.294 0.020 1 63 102 8 LYS HB2 H 1.796 0.020 2 64 102 8 LYS HB3 H 1.796 0.020 2 65 102 8 LYS HD2 H 1.705 0.020 2 66 102 8 LYS HD3 H 1.680 0.020 2 67 102 8 LYS HE2 H 2.979 0.020 2 68 102 8 LYS HE3 H 2.979 0.020 2 69 102 8 LYS HG2 H 1.353 0.020 2 70 102 8 LYS HG3 H 1.353 0.020 2 71 102 8 LYS C C 176.089 0.200 1 72 102 8 LYS CA C 56.894 0.200 1 73 102 8 LYS CB C 32.673 0.200 1 74 102 8 LYS CD C 29.215 0.200 1 75 102 8 LYS CE C 42.261 0.200 1 76 102 8 LYS CG C 24.777 0.200 1 77 102 8 LYS N N 121.730 0.200 1 78 103 9 TYR H H 8.036 0.020 1 79 103 9 TYR HA H 4.454 0.020 1 80 103 9 TYR HB2 H 3.147 0.020 2 81 103 9 TYR HB3 H 2.941 0.020 2 82 103 9 TYR HD1 H 6.992 0.020 3 83 103 9 TYR HD2 H 6.992 0.020 3 84 103 9 TYR HE1 H 6.675 0.020 3 85 103 9 TYR HE2 H 6.675 0.020 3 86 103 9 TYR C C 176.574 0.200 1 87 103 9 TYR CA C 59.685 0.200 1 88 103 9 TYR CB C 38.623 0.200 1 89 103 9 TYR CD1 C 132.569 0.200 3 90 103 9 TYR CD2 C 132.569 0.200 3 91 103 9 TYR CE1 C 118.154 0.200 3 92 103 9 TYR CE2 C 118.154 0.200 3 93 103 9 TYR N N 119.643 0.200 1 94 104 10 LEU H H 8.423 0.020 1 95 104 10 LEU HA H 4.130 0.020 1 96 104 10 LEU HB2 H 2.042 0.020 2 97 104 10 LEU HB3 H 1.606 0.020 2 98 104 10 LEU HD1 H 1.009 0.020 2 99 104 10 LEU HD2 H 1.000 0.020 2 100 104 10 LEU HG H 1.646 0.020 1 101 104 10 LEU CA C 59.947 0.200 1 102 104 10 LEU CB C 38.954 0.200 1 103 104 10 LEU CD1 C 24.729 0.200 2 104 104 10 LEU CD2 C 25.870 0.200 2 105 104 10 LEU CG C 27.490 0.200 1 106 104 10 LEU N N 117.984 0.200 1 107 105 11 PRO HA H 4.292 0.020 1 108 105 11 PRO HB2 H 2.308 0.020 2 109 105 11 PRO HB3 H 1.953 0.020 2 110 105 11 PRO HD2 H 3.632 0.020 2 111 105 11 PRO HD3 H 3.632 0.020 2 112 105 11 PRO HG2 H 2.218 0.020 2 113 105 11 PRO HG3 H 2.030 0.020 2 114 105 11 PRO C C 180.306 0.200 1 115 105 11 PRO CA C 66.262 0.200 1 116 105 11 PRO CB C 30.555 0.200 1 117 105 11 PRO CD C 49.507 0.200 1 118 105 11 PRO CG C 28.201 0.200 1 119 106 12 GLU H H 7.729 0.020 1 120 106 12 GLU HA H 4.231 0.020 1 121 106 12 GLU HB2 H 2.434 0.020 2 122 106 12 GLU HB3 H 2.255 0.020 2 123 106 12 GLU HG2 H 2.820 0.020 2 124 106 12 GLU HG3 H 2.453 0.020 2 125 106 12 GLU C C 180.080 0.200 1 126 106 12 GLU CA C 59.609 0.200 1 127 106 12 GLU CB C 29.912 0.200 1 128 106 12 GLU CG C 36.704 0.200 1 129 106 12 GLU N N 117.704 0.200 1 130 107 13 LEU H H 8.299 0.020 1 131 107 13 LEU HA H 3.771 0.020 1 132 107 13 LEU HB2 H 1.982 0.020 2 133 107 13 LEU HB3 H 1.129 0.020 2 134 107 13 LEU HD1 H 0.306 0.020 2 135 107 13 LEU HD2 H 0.514 0.020 2 136 107 13 LEU HG H 1.117 0.020 1 137 107 13 LEU C C 179.384 0.200 1 138 107 13 LEU CA C 58.406 0.200 1 139 107 13 LEU CB C 43.115 0.200 1 140 107 13 LEU CD1 C 26.423 0.200 2 141 107 13 LEU CD2 C 23.524 0.200 2 142 107 13 LEU CG C 26.922 0.200 1 143 107 13 LEU N N 121.020 0.200 1 144 108 14 MET H H 8.345 0.020 1 145 108 14 MET HA H 3.911 0.020 1 146 108 14 MET HB2 H 2.689 0.020 2 147 108 14 MET HB3 H 2.498 0.020 2 148 108 14 MET HE H 2.124 0.020 1 149 108 14 MET HG2 H 2.219 0.020 2 150 108 14 MET HG3 H 2.219 0.020 2 151 108 14 MET C C 177.970 0.200 1 152 108 14 MET CA C 58.994 0.200 1 153 108 14 MET CB C 32.587 0.200 1 154 108 14 MET CE C 17.281 0.200 1 155 108 14 MET CG C 32.379 0.200 1 156 108 14 MET N N 116.546 0.200 1 157 109 15 ALA H H 7.957 0.020 1 158 109 15 ALA HA H 4.267 0.020 1 159 109 15 ALA HB H 1.559 0.020 1 160 109 15 ALA C C 181.510 0.200 1 161 109 15 ALA CA C 54.937 0.200 1 162 109 15 ALA CB C 18.031 0.200 1 163 109 15 ALA N N 121.008 0.200 1 164 110 16 GLU H H 7.943 0.020 1 165 110 16 GLU HA H 4.094 0.020 1 166 110 16 GLU HB2 H 2.506 0.020 2 167 110 16 GLU HB3 H 2.257 0.020 2 168 110 16 GLU HG2 H 2.862 0.020 2 169 110 16 GLU HG3 H 2.236 0.020 2 170 110 16 GLU C C 178.249 0.200 1 171 110 16 GLU CA C 61.467 0.200 1 172 110 16 GLU CB C 30.300 0.200 1 173 110 16 GLU CG C 37.806 0.200 1 174 110 16 GLU N N 119.832 0.200 1 175 111 17 LYS H H 8.352 0.020 1 176 111 17 LYS HA H 3.815 0.020 1 177 111 17 LYS HB2 H 2.027 0.020 2 178 111 17 LYS HB3 H 1.701 0.020 2 179 111 17 LYS HD2 H 1.636 0.020 2 180 111 17 LYS HD3 H 1.589 0.020 2 181 111 17 LYS HE2 H 3.004 0.020 2 182 111 17 LYS HE3 H 3.004 0.020 2 183 111 17 LYS HG2 H 1.542 0.020 2 184 111 17 LYS HG3 H 1.510 0.020 2 185 111 17 LYS C C 177.888 0.200 1 186 111 17 LYS CA C 60.352 0.200 1 187 111 17 LYS CB C 32.000 0.200 1 188 111 17 LYS CD C 29.704 0.200 1 189 111 17 LYS CE C 42.255 0.200 1 190 111 17 LYS CG C 25.118 0.200 1 191 111 17 LYS N N 119.590 0.200 1 192 112 18 ASP H H 8.045 0.020 1 193 112 18 ASP HA H 4.534 0.020 1 194 112 18 ASP HB2 H 2.748 0.020 2 195 112 18 ASP HB3 H 2.748 0.020 2 196 112 18 ASP C C 177.272 0.200 1 197 112 18 ASP CA C 56.459 0.200 1 198 112 18 ASP CB C 41.260 0.200 1 199 112 18 ASP N N 115.216 0.200 1 200 113 19 SER H H 7.662 0.020 1 201 113 19 SER HA H 4.724 0.020 1 202 113 19 SER HB2 H 4.101 0.020 2 203 113 19 SER HB3 H 4.083 0.020 2 204 113 19 SER C C 174.112 0.200 1 205 113 19 SER CA C 58.970 0.200 1 206 113 19 SER CB C 65.237 0.200 1 207 113 19 SER N N 112.174 0.200 1 208 114 20 LEU H H 7.845 0.020 1 209 114 20 LEU HA H 3.797 0.020 1 210 114 20 LEU HB2 H 1.591 0.020 2 211 114 20 LEU HB3 H 1.421 0.020 2 212 114 20 LEU HD1 H -0.032 0.020 2 213 114 20 LEU HD2 H 0.595 0.020 2 214 114 20 LEU HG H 1.716 0.020 1 215 114 20 LEU C C 175.759 0.200 1 216 114 20 LEU CA C 55.308 0.200 1 217 114 20 LEU CB C 42.608 0.200 1 218 114 20 LEU CD1 C 23.794 0.200 2 219 114 20 LEU CD2 C 26.472 0.200 2 220 114 20 LEU CG C 25.206 0.200 1 221 114 20 LEU N N 126.638 0.200 1 222 115 21 ASP H H 8.171 0.020 1 223 115 21 ASP HA H 4.786 0.020 1 224 115 21 ASP HB2 H 2.923 0.020 2 225 115 21 ASP HB3 H 2.885 0.020 2 226 115 21 ASP CA C 52.968 0.200 1 227 115 21 ASP CB C 42.594 0.200 1 228 115 21 ASP N N 127.499 0.200 1 229 116 22 PRO HA H 4.213 0.020 1 230 116 22 PRO HB2 H 2.320 0.020 2 231 116 22 PRO HB3 H 1.996 0.020 2 232 116 22 PRO HD2 H 3.976 0.020 2 233 116 22 PRO HD3 H 3.782 0.020 2 234 116 22 PRO HG2 H 2.020 0.020 2 235 116 22 PRO HG3 H 2.020 0.020 2 236 116 22 PRO C C 176.999 0.200 1 237 116 22 PRO CA C 64.116 0.200 1 238 116 22 PRO CB C 31.874 0.200 1 239 116 22 PRO CD C 51.398 0.200 1 240 116 22 PRO CG C 27.388 0.200 1 241 117 23 SER H H 8.789 0.020 1 242 117 23 SER HA H 4.117 0.020 1 243 117 23 SER HB2 H 3.753 0.020 2 244 117 23 SER HB3 H 3.689 0.020 2 245 117 23 SER C C 176.211 0.200 1 246 117 23 SER CA C 60.804 0.200 1 247 117 23 SER CB C 62.765 0.200 1 248 117 23 SER N N 114.803 0.200 1 249 118 24 PHE H H 8.027 0.020 1 250 118 24 PHE HA H 4.357 0.020 1 251 118 24 PHE HB2 H 3.211 0.020 2 252 118 24 PHE HB3 H 2.992 0.020 2 253 118 24 PHE HD1 H 7.413 0.020 3 254 118 24 PHE HD2 H 7.413 0.020 3 255 118 24 PHE HE1 H 7.508 0.020 3 256 118 24 PHE HE2 H 7.508 0.020 3 257 118 24 PHE HZ H 7.144 0.020 1 258 118 24 PHE C C 174.877 0.200 1 259 118 24 PHE CA C 57.879 0.200 1 260 118 24 PHE CB C 36.468 0.200 1 261 118 24 PHE CD1 C 131.495 0.200 3 262 118 24 PHE CD2 C 131.495 0.200 3 263 118 24 PHE CE1 C 132.046 0.200 3 264 118 24 PHE CE2 C 132.046 0.200 3 265 118 24 PHE CZ C 129.562 0.200 1 266 118 24 PHE N N 125.036 0.200 1 267 119 25 THR H H 7.387 0.020 1 268 119 25 THR HA H 3.715 0.020 1 269 119 25 THR HB H 3.711 0.020 1 270 119 25 THR HG2 H 1.039 0.020 1 271 119 25 THR CA C 65.556 0.200 1 272 119 25 THR CB C 69.260 0.200 1 273 119 25 THR CG2 C 21.481 0.200 1 274 119 25 THR N N 115.969 0.200 1 275 120 26 HIS H H 11.989 0.020 1 276 120 26 HIS HA H 4.626 0.020 1 277 120 26 HIS HB2 H 3.241 0.020 2 278 120 26 HIS HB3 H 2.879 0.020 2 279 120 26 HIS HD2 H 7.095 0.020 1 280 120 26 HIS HE1 H 8.167 0.020 1 281 120 26 HIS CA C 59.594 0.200 1 282 120 26 HIS CB C 28.639 0.200 1 283 120 26 HIS CD2 C 120.424 0.200 1 284 120 26 HIS CE1 C 137.613 0.200 1 285 120 26 HIS N N 127.353 0.200 1 286 121 27 ALA H H 11.106 0.020 1 287 121 27 ALA HA H 3.938 0.020 1 288 121 27 ALA HB H 1.547 0.020 1 289 121 27 ALA C C 179.473 0.200 1 290 121 27 ALA CA C 56.044 0.200 1 291 121 27 ALA CB C 17.998 0.200 1 292 121 27 ALA N N 127.238 0.200 1 293 122 28 MET H H 8.543 0.020 1 294 122 28 MET HA H 4.223 0.020 1 295 122 28 MET HB2 H 2.189 0.020 2 296 122 28 MET HB3 H 2.189 0.020 2 297 122 28 MET HE H 2.131 0.020 1 298 122 28 MET HG2 H 2.710 0.020 2 299 122 28 MET HG3 H 2.453 0.020 2 300 122 28 MET C C 179.646 0.200 1 301 122 28 MET CA C 58.191 0.200 1 302 122 28 MET CB C 31.287 0.200 1 303 122 28 MET CE C 17.708 0.200 1 304 122 28 MET CG C 32.345 0.200 1 305 122 28 MET N N 114.784 0.200 1 306 123 29 GLN H H 7.988 0.020 1 307 123 29 GLN HA H 4.103 0.020 1 308 123 29 GLN HB2 H 2.393 0.020 2 309 123 29 GLN HB3 H 2.393 0.020 2 310 123 29 GLN HE21 H 7.414 0.020 2 311 123 29 GLN HE22 H 6.876 0.020 2 312 123 29 GLN HG2 H 2.622 0.020 2 313 123 29 GLN HG3 H 2.478 0.020 2 314 123 29 GLN C C 179.006 0.200 1 315 123 29 GLN CA C 59.403 0.200 1 316 123 29 GLN CB C 28.220 0.200 1 317 123 29 GLN CG C 34.003 0.200 1 318 123 29 GLN N N 122.719 0.200 1 319 123 29 GLN NE2 N 111.967 0.200 1 320 124 30 LEU H H 8.920 0.020 1 321 124 30 LEU HA H 4.161 0.020 1 322 124 30 LEU HB2 H 1.993 0.020 2 323 124 30 LEU HB3 H 1.434 0.020 2 324 124 30 LEU HD1 H 0.781 0.020 2 325 124 30 LEU HD2 H 0.901 0.020 2 326 124 30 LEU HG H 2.067 0.020 1 327 124 30 LEU C C 180.611 0.200 1 328 124 30 LEU CA C 58.054 0.200 1 329 124 30 LEU CB C 41.698 0.200 1 330 124 30 LEU CD1 C 25.969 0.200 2 331 124 30 LEU CD2 C 22.343 0.200 2 332 124 30 LEU CG C 26.872 0.200 1 333 124 30 LEU N N 121.312 0.200 1 334 125 31 LEU H H 8.723 0.020 1 335 125 31 LEU HA H 3.892 0.020 1 336 125 31 LEU HB2 H 1.291 0.020 2 337 125 31 LEU HB3 H 2.085 0.020 2 338 125 31 LEU HD1 H 0.932 0.020 2 339 125 31 LEU HD2 H 0.943 0.020 2 340 125 31 LEU HG H 1.751 0.020 1 341 125 31 LEU C C 178.513 0.200 1 342 125 31 LEU CA C 58.447 0.200 1 343 125 31 LEU CB C 43.793 0.200 1 344 125 31 LEU CD1 C 26.501 0.200 2 345 125 31 LEU CD2 C 24.170 0.200 2 346 125 31 LEU CG C 27.421 0.200 1 347 125 31 LEU N N 120.840 0.200 1 348 126 32 THR H H 8.208 0.020 1 349 126 32 THR HA H 3.728 0.020 1 350 126 32 THR HB H 4.361 0.020 1 351 126 32 THR HG2 H 1.252 0.020 1 352 126 32 THR C C 176.015 0.200 1 353 126 32 THR CA C 67.438 0.200 1 354 126 32 THR CB C 68.939 0.200 1 355 126 32 THR CG2 C 21.144 0.200 1 356 126 32 THR N N 114.737 0.200 1 357 127 33 ALA H H 8.255 0.020 1 358 127 33 ALA HA H 4.218 0.020 1 359 127 33 ALA HB H 1.567 0.020 1 360 127 33 ALA C C 180.201 0.200 1 361 127 33 ALA CA C 54.996 0.200 1 362 127 33 ALA CB C 18.214 0.200 1 363 127 33 ALA N N 123.227 0.200 1 364 128 34 GLU H H 7.891 0.020 1 365 128 34 GLU HA H 4.316 0.020 1 366 128 34 GLU HB2 H 2.173 0.020 2 367 128 34 GLU HB3 H 2.046 0.020 2 368 128 34 GLU HG2 H 2.444 0.020 2 369 128 34 GLU HG3 H 2.308 0.020 2 370 128 34 GLU C C 178.255 0.200 1 371 128 34 GLU CA C 58.923 0.200 1 372 128 34 GLU CB C 29.434 0.200 1 373 128 34 GLU CG C 34.776 0.200 1 374 128 34 GLU N N 121.279 0.200 1 375 128 35 ILE H H 8.279 0.020 1 376 128 35 ILE HA H 3.344 0.020 1 377 128 35 ILE HB H 1.901 0.020 1 378 128 35 ILE HD1 H 0.734 0.020 1 379 128 35 ILE HG12 H 1.813 0.020 2 380 128 35 ILE HG13 H 0.680 0.020 2 381 128 35 ILE HG2 H 0.837 0.020 1 382 128 35 ILE C C 177.815 0.200 1 383 128 35 ILE CA C 66.109 0.200 1 384 128 35 ILE CB C 38.773 0.200 1 385 128 35 ILE CD1 C 14.448 0.200 1 386 128 35 ILE CG1 C 31.987 0.200 1 387 128 35 ILE CG2 C 16.910 0.200 1 388 128 35 ILE N N 119.710 0.200 1 389 129 36 GLU H H 8.105 0.020 1 390 129 36 GLU HA H 4.043 0.020 1 391 129 36 GLU HB2 H 2.121 0.020 2 392 129 36 GLU HB3 H 2.044 0.020 2 393 129 36 GLU HG2 H 2.478 0.020 2 394 129 36 GLU HG3 H 2.242 0.020 2 395 129 36 GLU C C 178.799 0.200 1 396 129 36 GLU CA C 59.593 0.200 1 397 129 36 GLU CB C 29.442 0.200 1 398 129 36 GLU CG C 36.784 0.200 1 399 129 36 GLU N N 117.950 0.200 1 400 130 37 LYS H H 7.908 0.020 1 401 130 37 LYS HA H 4.000 0.020 1 402 130 37 LYS HB2 H 2.039 0.020 2 403 130 37 LYS HB3 H 2.039 0.020 2 404 130 37 LYS HD2 H 1.739 0.020 2 405 130 37 LYS HD3 H 1.739 0.020 2 406 130 37 LYS HE2 H 2.973 0.020 2 407 130 37 LYS HE3 H 2.973 0.020 2 408 130 37 LYS HG2 H 1.377 0.020 2 409 130 37 LYS HG3 H 1.377 0.020 2 410 130 37 LYS C C 179.475 0.200 1 411 130 37 LYS CA C 59.646 0.200 1 412 130 37 LYS CB C 32.466 0.200 1 413 130 37 LYS CD C 29.676 0.200 1 414 130 37 LYS CG C 24.798 0.200 1 415 130 37 LYS N N 119.434 0.200 1 416 131 38 ILE H H 8.004 0.020 1 417 131 38 ILE HA H 3.904 0.020 1 418 131 38 ILE HB H 2.024 0.020 1 419 131 38 ILE HD1 H 0.877 0.020 1 420 131 38 ILE HG12 H 1.430 0.020 2 421 131 38 ILE HG13 H 1.678 0.020 2 422 131 38 ILE HG2 H 1.018 0.020 1 423 131 38 ILE C C 178.587 0.200 1 424 131 38 ILE CA C 63.709 0.200 1 425 131 38 ILE CB C 37.692 0.200 1 426 131 38 ILE CD1 C 13.390 0.200 1 427 131 38 ILE CG1 C 28.302 0.200 1 428 131 38 ILE CG2 C 18.599 0.200 1 429 131 38 ILE N N 119.245 0.200 1 430 132 39 GLN H H 8.494 0.020 1 431 132 39 GLN HA H 4.128 0.020 1 432 132 39 GLN HB2 H 2.208 0.020 2 433 132 39 GLN HB3 H 2.057 0.020 2 434 132 39 GLN HE21 H 6.742 0.020 2 435 132 39 GLN HE22 H 7.185 0.020 2 436 132 39 GLN HG2 H 2.341 0.020 2 437 132 39 GLN HG3 H 2.612 0.020 2 438 132 39 GLN C C 177.139 0.200 1 439 132 39 GLN CA C 58.587 0.200 1 440 132 39 GLN CB C 29.256 0.200 1 441 132 39 GLN CG C 34.807 0.200 1 442 132 39 GLN N N 119.071 0.200 1 443 132 39 GLN NE2 N 110.597 0.200 1 444 133 40 LYS H H 8.044 0.020 1 445 133 40 LYS HA H 4.258 0.020 1 446 133 40 LYS HB2 H 1.936 0.020 2 447 133 40 LYS HB3 H 1.936 0.020 2 448 133 40 LYS HD2 H 1.691 0.020 2 449 133 40 LYS HD3 H 1.691 0.020 2 450 133 40 LYS HE2 H 2.996 0.020 2 451 133 40 LYS HE3 H 2.996 0.020 2 452 133 40 LYS HG2 H 1.612 0.020 2 453 133 40 LYS HG3 H 1.514 0.020 2 454 133 40 LYS C C 176.814 0.200 1 455 133 40 LYS CA C 57.602 0.200 1 456 133 40 LYS CB C 32.763 0.200 1 457 133 40 LYS CD C 29.202 0.200 1 458 133 40 LYS CG C 25.194 0.200 1 459 133 40 LYS N N 118.397 0.200 1 460 134 41 GLY H H 7.860 0.020 1 461 134 41 GLY HA2 H 4.016 0.020 2 462 134 41 GLY HA3 H 4.016 0.020 2 463 134 41 GLY CA C 45.916 0.200 1 464 134 41 GLY N N 107.513 0.200 1 stop_ save_