data_19606 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the UBA Domain of Human NBR1 ; _BMRB_accession_number 19606 _BMRB_flat_file_name bmr19606.str _Entry_type original _Submission_date 2013-11-09 _Accession_date 2013-11-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution Structure of the UBA Domain of Human NBR1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walinda Erik . . 2 Morimoto Daichi . . 3 Sugase Kenji . . 4 Komatsu Masaaki . . 5 Tochio Hidehito . . 6 Shirakawa Masahiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 290 "13C chemical shifts" 176 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 update BMRB 'update entry citation' 2014-04-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Ubiquitin-associated (UBA) Domain of Human Autophagy Receptor NBR1 and its Interaction with Ubiquitin and Polyubiquitin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24692539 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walinda Erik . . 2 Morimoto Daichi . . 3 Sugase Kenji . . 4 Konuma Tsuyoshi . . 5 Tochio Hidehito . . 6 Shirakawa Masahiro . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UBA Domain of Human NBR1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBA Domain of Human NBR1' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5918.827 _Mol_thiol_state 'all free' loop_ _Biological_function 'ubiquitin binding in autophagy' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GPLGSSEDQTAALMAHLFEM GFCDRQLNLRLLKKHNYNIL QVVTELLQLNNN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 SER 7 GLU 8 ASP 9 GLN 10 THR 11 ALA 12 ALA 13 LEU 14 MET 15 ALA 16 HIS 17 LEU 18 PHE 19 GLU 20 MET 21 GLY 22 PHE 23 CYS 24 ASP 25 ARG 26 GLN 27 LEU 28 ASN 29 LEU 30 ARG 31 LEU 32 LEU 33 LYS 34 LYS 35 HIS 36 ASN 37 TYR 38 ASN 39 ILE 40 LEU 41 GLN 42 VAL 43 VAL 44 THR 45 GLU 46 LEU 47 LEU 48 GLN 49 LEU 50 ASN 51 ASN 52 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MGW "Solution Structure Of The Uba Domain Of Human Nbr1" 100.00 52 100.00 100.00 1.78e-28 PDB 2MJ5 "Structure Of The Uba Domain Of Human Nbr1 In Complex With Ubiquitin" 100.00 52 100.00 100.00 1.78e-28 DBJ BAA06417 "KIAA0049 [Homo sapiens]" 90.38 969 100.00 100.00 9.64e-23 DBJ BAF82694 "unnamed protein product [Homo sapiens]" 90.38 966 97.87 97.87 1.28e-21 DBJ BAG09582 "neighbor of BRCA1 gene 1 [synthetic construct]" 90.38 966 100.00 100.00 9.71e-23 DBJ BAH12580 "unnamed protein product [Homo sapiens]" 90.38 217 100.00 100.00 1.71e-24 EMBL CAA54274 "IAI3B [Homo sapiens]" 90.38 966 97.87 97.87 1.19e-21 EMBL CAH90613 "hypothetical protein [Pongo abelii]" 90.38 894 97.87 100.00 2.25e-22 GB AAI49980 "NBR1 protein [Bos taurus]" 90.38 986 97.87 100.00 1.28e-22 GB AAS15047 "migration-inducing protein 19 [Homo sapiens]" 90.38 966 100.00 100.00 9.71e-23 GB EAW60946 "neighbor of BRCA1 gene 1, isoform CRA_a [Homo sapiens]" 90.38 966 100.00 100.00 9.71e-23 GB EAW60947 "neighbor of BRCA1 gene 1, isoform CRA_a [Homo sapiens]" 90.38 966 100.00 100.00 9.71e-23 GB EAW60949 "neighbor of BRCA1 gene 1, isoform CRA_c [Homo sapiens]" 90.38 897 100.00 100.00 6.56e-23 REF NP_001093837 "next to BRCA1 gene 1 protein [Bos taurus]" 90.38 986 97.87 100.00 1.28e-22 REF NP_001127309 "next to BRCA1 gene 1 protein [Pongo abelii]" 90.38 894 97.87 100.00 2.25e-22 REF NP_005890 "next to BRCA1 gene 1 protein isoform a [Homo sapiens]" 90.38 966 100.00 100.00 9.71e-23 REF NP_114068 "next to BRCA1 gene 1 protein isoform a [Homo sapiens]" 90.38 966 100.00 100.00 9.71e-23 REF XP_001097043 "PREDICTED: next to BRCA1 gene 1 protein-like isoform 1 [Macaca mulatta]" 90.38 965 97.87 100.00 2.28e-22 SP Q14596 "RecName: Full=Next to BRCA1 gene 1 protein; AltName: Full=Cell migration-inducing gene 19 protein; AltName: Full=Membrane compo" 90.38 966 100.00 100.00 9.71e-23 SP Q5RC94 "RecName: Full=Next to BRCA1 gene 1 protein; AltName: Full=Neighbor of BRCA1 gene 1 protein" 90.38 894 97.87 100.00 2.25e-22 TPG DAA18460 "TPA: neighbor of BRCA1 gene 1 [Bos taurus]" 90.38 986 97.87 100.00 1.28e-22 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 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 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-6P1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample used for NMR-double and triple resonance experiments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' benzamidine 1 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $entity 1.2 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_aniso _Saveframe_category sample _Sample_type solution _Details 'Sample used for NMR-double and triple resonance experiments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' benzamidine 1 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $entity 0.5 mM '[U-100% 13C; U-100% 15N]' 'Pf1 phage' 12.5 mg/mL 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . 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 . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MAGRO _Saveframe_category software _Name MAGRO _Version . loop_ _Vendor _Address _Electronic_address 'Dr. Naohiro Kobayashi' 'Osaka University' nahero@ab.auone-net.jp stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $aniso save_ save_2D_1H-15N_HSQC_IPAP_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 . 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_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' 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 'UBA Domain of Human NBR1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.729 0.000 1 2 2 2 PRO HB2 H 2.318 0.001 2 3 2 2 PRO HB3 H 1.946 0.000 2 4 2 2 PRO HG2 H 2.016 0.000 1 5 2 2 PRO HG3 H 2.016 0.000 1 6 2 2 PRO HD2 H 3.575 0.007 2 7 2 2 PRO HD3 H 3.579 0.007 2 8 2 2 PRO CA C 63.151 0.000 1 9 2 2 PRO CB C 32.357 0.013 1 10 2 2 PRO CG C 27.088 0.008 1 11 2 2 PRO CD C 49.692 0.005 1 12 3 3 LEU H H 8.542 0.000 1 13 3 3 LEU HA H 4.356 0.000 1 14 3 3 LEU HB2 H 1.678 0.000 2 15 3 3 LEU HB3 H 1.596 0.000 2 16 3 3 LEU HG H 1.664 0.001 1 17 3 3 LEU HD1 H 0.928 0.000 2 18 3 3 LEU HD2 H 0.889 0.000 2 19 3 3 LEU CA C 55.432 0.004 1 20 3 3 LEU CB C 42.314 0.006 1 21 3 3 LEU CG C 27.064 0.012 1 22 3 3 LEU CD1 C 24.916 0.019 2 23 3 3 LEU CD2 C 23.591 0.014 2 24 3 3 LEU N N 122.408 0.000 1 25 4 4 GLY H H 8.406 0.000 1 26 4 4 GLY HA2 H 3.958 0.000 1 27 4 4 GLY HA3 H 3.958 0.000 1 28 4 4 GLY CA C 45.294 0.012 1 29 4 4 GLY N N 109.946 0.000 1 30 5 5 SER H H 8.216 0.000 1 31 5 5 SER HA H 4.501 0.000 1 32 5 5 SER HB2 H 3.793 0.001 2 33 5 5 SER HB3 H 3.882 0.000 2 34 5 5 SER CA C 58.036 0.008 1 35 5 5 SER CB C 64.169 0.003 1 36 5 5 SER N N 115.532 0.000 1 37 6 6 SER H H 8.460 0.000 1 38 6 6 SER HA H 4.420 0.000 1 39 6 6 SER HB2 H 3.851 0.001 2 40 6 6 SER HB3 H 3.916 0.001 2 41 6 6 SER CA C 58.902 0.009 1 42 6 6 SER CB C 63.798 0.009 1 43 6 6 SER N N 117.955 0.000 1 44 7 7 GLU H H 8.550 0.000 1 45 7 7 GLU HA H 4.025 0.000 1 46 7 7 GLU HB2 H 1.944 0.000 2 47 7 7 GLU HB3 H 2.006 0.001 2 48 7 7 GLU HG2 H 2.258 0.000 1 49 7 7 GLU HG3 H 2.258 0.000 1 50 7 7 GLU CA C 58.068 0.031 1 51 7 7 GLU CB C 29.753 0.014 1 52 7 7 GLU CG C 36.271 0.001 1 53 7 7 GLU N N 122.747 0.000 1 54 8 8 ASP H H 8.293 0.000 1 55 8 8 ASP HA H 4.495 0.000 1 56 8 8 ASP HB2 H 2.675 0.000 2 57 8 8 ASP HB3 H 2.705 0.000 2 58 8 8 ASP CA C 55.590 0.015 1 59 8 8 ASP CB C 40.662 0.006 1 60 8 8 ASP N N 120.868 0.000 1 61 9 9 GLN H H 8.290 0.000 1 62 9 9 GLN HA H 4.335 0.000 1 63 9 9 GLN HB2 H 2.006 0.003 2 64 9 9 GLN HB3 H 2.217 0.002 2 65 9 9 GLN HG2 H 2.356 0.001 2 66 9 9 GLN HG3 H 2.290 0.000 2 67 9 9 GLN CA C 57.493 0.005 1 68 9 9 GLN CB C 28.739 0.018 1 69 9 9 GLN CG C 33.956 0.012 1 70 9 9 GLN N N 121.706 0.000 1 71 10 10 THR H H 8.193 0.000 1 72 10 10 THR HA H 3.802 0.000 1 73 10 10 THR HB H 4.246 0.001 1 74 10 10 THR HG2 H 1.235 0.000 1 75 10 10 THR CA C 67.728 0.005 1 76 10 10 THR CB C 68.615 0.007 1 77 10 10 THR CG2 C 22.164 0.011 1 78 10 10 THR N N 115.700 0.000 1 79 11 11 ALA H H 8.242 0.000 1 80 11 11 ALA HA H 4.029 0.001 1 81 11 11 ALA HB H 1.468 0.000 1 82 11 11 ALA CA C 55.685 0.046 1 83 11 11 ALA CB C 17.965 0.011 1 84 11 11 ALA N N 123.074 0.000 1 85 12 12 ALA H H 7.994 0.000 1 86 12 12 ALA HA H 4.174 0.000 1 87 12 12 ALA HB H 1.501 0.000 1 88 12 12 ALA CA C 54.962 0.002 1 89 12 12 ALA CB C 18.209 0.008 1 90 12 12 ALA N N 121.630 0.000 1 91 13 13 LEU H H 8.084 0.000 1 92 13 13 LEU HA H 4.180 0.003 1 93 13 13 LEU HB2 H 2.085 0.000 2 94 13 13 LEU HB3 H 1.423 0.003 2 95 13 13 LEU HG H 2.093 0.001 1 96 13 13 LEU HD1 H 1.014 0.001 2 97 13 13 LEU HD2 H 1.128 0.000 2 98 13 13 LEU CA C 58.084 0.002 1 99 13 13 LEU CB C 42.138 0.032 1 100 13 13 LEU CG C 27.110 0.022 1 101 13 13 LEU CD1 C 23.043 0.011 2 102 13 13 LEU CD2 C 27.184 0.013 2 103 13 13 LEU N N 118.959 0.000 1 104 14 14 MET H H 8.735 0.000 1 105 14 14 MET HA H 4.251 0.001 1 106 14 14 MET HB2 H 2.069 0.000 1 107 14 14 MET HG2 H 2.326 0.000 2 108 14 14 MET HG3 H 2.605 0.000 2 109 14 14 MET HE H 2.217 0.001 1 110 14 14 MET CA C 57.168 0.009 1 111 14 14 MET CB C 30.824 0.020 1 112 14 14 MET CG C 32.673 0.021 1 113 14 14 MET N N 118.344 0.000 1 114 15 15 ALA H H 7.934 0.000 1 115 15 15 ALA HA H 4.132 0.001 1 116 15 15 ALA HB H 1.502 0.001 1 117 15 15 ALA CA C 55.284 0.009 1 118 15 15 ALA CB C 17.851 0.012 1 119 15 15 ALA N N 121.078 0.000 1 120 16 16 HIS H H 7.779 0.000 1 121 16 16 HIS HA H 4.540 0.000 1 122 16 16 HIS HB2 H 3.335 0.000 1 123 16 16 HIS HB3 H 3.335 0.000 1 124 16 16 HIS HD2 H 6.960 0.000 1 125 16 16 HIS CA C 58.801 0.003 1 126 16 16 HIS CB C 29.589 0.009 1 127 16 16 HIS CD2 C 120.475 0.000 1 128 16 16 HIS N N 117.529 0.000 1 129 17 17 LEU H H 8.108 0.000 1 130 17 17 LEU HA H 4.193 0.001 1 131 17 17 LEU HB2 H 1.778 0.005 2 132 17 17 LEU HB3 H 2.233 0.001 2 133 17 17 LEU HG H 1.913 0.000 1 134 17 17 LEU HD1 H 0.789 0.000 2 135 17 17 LEU HD2 H 0.754 0.000 2 136 17 17 LEU CA C 58.663 0.002 1 137 17 17 LEU CB C 41.036 0.005 1 138 17 17 LEU CG C 26.800 0.000 1 139 17 17 LEU CD1 C 25.920 0.016 2 140 17 17 LEU CD2 C 23.171 0.012 2 141 17 17 LEU N N 118.416 0.000 1 142 18 18 PHE H H 8.671 0.000 1 143 18 18 PHE HA H 4.238 0.000 1 144 18 18 PHE HB2 H 3.376 0.000 2 145 18 18 PHE HB3 H 3.181 0.001 2 146 18 18 PHE HD1 H 7.390 0.000 3 147 18 18 PHE HD2 H 7.390 0.000 3 148 18 18 PHE HE1 H 7.286 0.000 3 149 18 18 PHE HE2 H 7.286 0.000 3 150 18 18 PHE CA C 60.141 0.001 1 151 18 18 PHE CB C 38.486 0.010 1 152 18 18 PHE CD1 C 131.608 0.000 3 153 18 18 PHE CD2 C 131.608 0.000 3 154 18 18 PHE CE1 C 130.761 0.000 3 155 18 18 PHE CE2 C 130.761 0.000 3 156 18 18 PHE N N 120.735 0.000 1 157 19 19 GLU H H 8.274 0.000 1 158 19 19 GLU HA H 4.048 0.003 1 159 19 19 GLU HB2 H 2.258 0.001 2 160 19 19 GLU HB3 H 2.173 0.001 2 161 19 19 GLU HG2 H 2.450 0.002 1 162 19 19 GLU HG3 H 2.450 0.002 1 163 19 19 GLU CA C 58.995 0.059 1 164 19 19 GLU CB C 29.401 0.012 1 165 19 19 GLU CG C 36.431 0.004 1 166 19 19 GLU N N 120.792 0.000 1 167 20 20 MET H H 7.428 0.000 1 168 20 20 MET HA H 4.171 0.002 1 169 20 20 MET HB2 H 2.343 0.000 2 170 20 20 MET HB3 H 2.195 0.001 2 171 20 20 MET HG2 H 2.746 0.001 2 172 20 20 MET HG3 H 2.415 0.002 2 173 20 20 MET CA C 56.651 0.002 1 174 20 20 MET CB C 34.798 0.039 1 175 20 20 MET CG C 32.776 0.008 1 176 20 20 MET N N 116.057 0.000 1 177 21 21 GLY H H 7.655 0.000 1 178 21 21 GLY HA2 H 3.400 0.011 2 179 21 21 GLY HA3 H 3.979 0.000 2 180 21 21 GLY CA C 44.857 0.005 1 181 21 21 GLY N N 104.987 0.000 1 182 22 22 PHE H H 7.893 0.000 1 183 22 22 PHE HA H 4.841 0.000 1 184 22 22 PHE HB2 H 2.910 0.001 2 185 22 22 PHE HB3 H 3.449 0.002 2 186 22 22 PHE HD1 H 7.035 0.000 3 187 22 22 PHE HD2 H 7.035 0.000 3 188 22 22 PHE HE1 H 7.191 0.000 3 189 22 22 PHE HE2 H 7.191 0.000 3 190 22 22 PHE CA C 56.627 0.001 1 191 22 22 PHE CB C 37.409 0.006 1 192 22 22 PHE CD1 C 128.937 0.000 3 193 22 22 PHE CD2 C 128.937 0.000 3 194 22 22 PHE CE1 C 131.154 0.000 3 195 22 22 PHE CE2 C 131.154 0.000 3 196 22 22 PHE N N 123.944 0.000 1 197 23 23 CYS H H 7.872 0.000 1 198 23 23 CYS HA H 3.883 0.000 1 199 23 23 CYS HB2 H 2.514 0.000 2 200 23 23 CYS HB3 H 2.917 0.001 2 201 23 23 CYS CA C 57.848 0.009 1 202 23 23 CYS CB C 28.368 0.009 1 203 23 23 CYS N N 119.030 0.000 1 204 24 24 ASP H H 9.239 0.000 1 205 24 24 ASP HA H 4.732 0.000 1 206 24 24 ASP HB2 H 2.401 0.001 2 207 24 24 ASP HB3 H 3.329 0.000 2 208 24 24 ASP CA C 52.560 0.022 1 209 24 24 ASP CB C 40.308 0.003 1 210 24 24 ASP N N 123.683 0.000 1 211 25 25 ARG H H 8.311 0.000 1 212 25 25 ARG HA H 4.000 0.001 1 213 25 25 ARG HB2 H 1.941 0.006 2 214 25 25 ARG HB3 H 2.039 0.002 2 215 25 25 ARG HG2 H 1.861 0.001 2 216 25 25 ARG HG3 H 1.713 0.000 2 217 25 25 ARG HD2 H 3.292 0.001 1 218 25 25 ARG HD3 H 3.292 0.001 1 219 25 25 ARG CA C 60.689 0.000 1 220 25 25 ARG CB C 31.249 0.025 1 221 25 25 ARG CG C 28.000 0.015 1 222 25 25 ARG CD C 43.395 0.007 1 223 25 25 ARG N N 124.745 0.000 1 224 26 26 GLN H H 8.305 0.000 1 225 26 26 GLN HA H 4.032 0.001 1 226 26 26 GLN HB3 H 2.164 0.030 1 227 26 26 GLN HG2 H 2.529 0.003 2 228 26 26 GLN HG3 H 2.437 0.004 2 229 26 26 GLN CA C 59.164 0.015 1 230 26 26 GLN CB C 28.241 0.029 1 231 26 26 GLN CG C 34.326 0.004 1 232 26 26 GLN N N 115.947 0.000 1 233 27 27 LEU H H 7.650 0.000 1 234 27 27 LEU HA H 4.020 0.000 1 235 27 27 LEU HB2 H 1.744 0.008 2 236 27 27 LEU HB3 H 1.432 0.003 2 237 27 27 LEU HG H 1.435 0.000 1 238 27 27 LEU HD1 H 0.886 0.000 2 239 27 27 LEU HD2 H 0.906 0.000 2 240 27 27 LEU CA C 57.684 0.003 1 241 27 27 LEU CB C 41.635 0.047 1 242 27 27 LEU CG C 27.065 0.014 1 243 27 27 LEU CD1 C 22.729 0.012 2 244 27 27 LEU CD2 C 26.541 0.014 2 245 27 27 LEU N N 124.102 0.000 1 246 28 28 ASN H H 8.593 0.000 1 247 28 28 ASN HA H 4.051 0.000 1 248 28 28 ASN HB2 H 2.411 0.008 2 249 28 28 ASN HB3 H 2.863 0.003 2 250 28 28 ASN HD21 H 6.135 0.000 1 251 28 28 ASN HD22 H 6.644 0.000 1 252 28 28 ASN CA C 55.899 0.011 1 253 28 28 ASN CB C 38.283 0.012 1 254 28 28 ASN N N 117.933 0.000 1 255 29 29 LEU H H 8.255 0.000 1 256 29 29 LEU HA H 4.029 0.000 1 257 29 29 LEU HB2 H 1.737 0.001 1 258 29 29 LEU HB3 H 1.737 0.001 1 259 29 29 LEU HG H 1.754 0.000 1 260 29 29 LEU HD1 H 0.966 0.000 2 261 29 29 LEU HD2 H 0.935 0.000 2 262 29 29 LEU CA C 58.227 0.000 1 263 29 29 LEU CB C 42.176 0.006 1 264 29 29 LEU CG C 26.976 0.000 1 265 29 29 LEU CD1 C 24.287 0.000 2 266 29 29 LEU CD2 C 24.368 0.000 2 267 29 29 LEU N N 119.088 0.000 1 268 30 30 ARG H H 7.658 0.000 1 269 30 30 ARG HA H 3.975 0.001 1 270 30 30 ARG HB2 H 1.991 0.000 1 271 30 30 ARG HB3 H 1.991 0.000 1 272 30 30 ARG HG2 H 1.775 0.001 2 273 30 30 ARG HG3 H 1.560 0.000 2 274 30 30 ARG HD2 H 3.221 0.000 1 275 30 30 ARG HD3 H 3.221 0.000 1 276 30 30 ARG CA C 59.874 0.003 1 277 30 30 ARG CB C 30.139 0.009 1 278 30 30 ARG CG C 27.707 0.030 1 279 30 30 ARG CD C 43.841 0.012 1 280 30 30 ARG N N 119.126 0.000 1 281 31 31 LEU H H 8.557 0.000 1 282 31 31 LEU HA H 4.050 0.000 1 283 31 31 LEU HB2 H 1.291 0.004 2 284 31 31 LEU HB3 H 1.986 0.000 2 285 31 31 LEU HG H 1.922 0.005 1 286 31 31 LEU HD1 H 0.808 0.000 2 287 31 31 LEU HD2 H 0.797 0.000 2 288 31 31 LEU CA C 57.591 0.001 1 289 31 31 LEU CB C 42.692 0.003 1 290 31 31 LEU CG C 26.853 0.027 1 291 31 31 LEU CD1 C 26.230 0.015 2 292 31 31 LEU CD2 C 22.398 0.024 2 293 31 31 LEU N N 119.791 0.000 1 294 32 32 LEU H H 8.822 0.000 1 295 32 32 LEU HA H 3.473 0.000 1 296 32 32 LEU HB2 H 0.977 0.000 2 297 32 32 LEU HB3 H 1.937 0.001 2 298 32 32 LEU HG H 1.754 0.000 1 299 32 32 LEU HD1 H 0.864 0.000 2 300 32 32 LEU HD2 H 0.804 0.000 2 301 32 32 LEU CA C 58.569 0.003 1 302 32 32 LEU CB C 41.220 0.010 1 303 32 32 LEU CG C 26.976 0.000 1 304 32 32 LEU CD1 C 26.006 0.015 2 305 32 32 LEU CD2 C 24.698 0.011 2 306 32 32 LEU N N 121.080 0.000 1 307 33 33 LYS H H 7.510 0.000 1 308 33 33 LYS HA H 3.623 0.000 1 309 33 33 LYS HB2 H 1.805 0.000 1 310 33 33 LYS HB3 H 1.805 0.000 1 311 33 33 LYS HG2 H 1.558 0.001 2 312 33 33 LYS HG3 H 1.441 0.001 2 313 33 33 LYS HD2 H 1.696 0.000 1 314 33 33 LYS HD3 H 1.696 0.000 1 315 33 33 LYS HE2 H 2.985 0.000 2 316 33 33 LYS HE3 H 2.968 0.000 2 317 33 33 LYS CA C 59.669 0.000 1 318 33 33 LYS CB C 32.299 0.007 1 319 33 33 LYS CG C 25.560 0.002 1 320 33 33 LYS CD C 29.427 0.003 1 321 33 33 LYS CE C 42.205 0.006 1 322 33 33 LYS N N 116.581 0.000 1 323 34 34 LYS H H 7.915 0.000 1 324 34 34 LYS HA H 3.798 0.002 1 325 34 34 LYS HB2 H 1.624 0.003 2 326 34 34 LYS HB3 H 1.773 0.000 2 327 34 34 LYS HG2 H 1.106 0.001 2 328 34 34 LYS HD2 H 1.263 0.001 2 329 34 34 LYS HD3 H 1.494 0.001 2 330 34 34 LYS HE2 H 2.620 0.001 2 331 34 34 LYS HE3 H 2.747 0.000 2 332 34 34 LYS CA C 59.309 0.007 1 333 34 34 LYS CB C 33.521 0.004 1 334 34 34 LYS CG C 24.440 0.007 1 335 34 34 LYS CD C 30.389 0.021 1 336 34 34 LYS CE C 42.022 0.011 1 337 34 34 LYS N N 121.781 0.000 1 338 35 35 HIS H H 7.662 0.000 1 339 35 35 HIS HA H 4.778 0.000 1 340 35 35 HIS HB2 H 3.535 0.003 2 341 35 35 HIS HB3 H 2.624 0.000 2 342 35 35 HIS HD2 H 6.740 0.000 1 343 35 35 HIS CA C 55.537 0.000 1 344 35 35 HIS CB C 30.222 0.017 1 345 35 35 HIS CD2 C 117.684 0.000 1 346 35 35 HIS N N 113.017 0.000 1 347 36 36 ASN H H 7.781 0.000 1 348 36 36 ASN HA H 4.255 0.000 1 349 36 36 ASN HB2 H 2.679 0.000 2 350 36 36 ASN HB3 H 3.141 0.000 2 351 36 36 ASN CA C 55.064 0.014 1 352 36 36 ASN CB C 37.203 0.005 1 353 36 36 ASN N N 119.419 0.000 1 354 37 37 TYR H H 9.103 0.000 1 355 37 37 TYR HA H 4.209 0.000 1 356 37 37 TYR HB2 H 3.192 0.001 2 357 37 37 TYR HB3 H 3.101 0.004 2 358 37 37 TYR HD1 H 6.816 0.000 3 359 37 37 TYR HD2 H 6.816 0.000 3 360 37 37 TYR HE1 H 6.791 0.000 3 361 37 37 TYR HE2 H 6.791 0.000 3 362 37 37 TYR CA C 60.808 0.000 1 363 37 37 TYR CB C 33.954 0.006 1 364 37 37 TYR CD1 C 132.912 0.000 3 365 37 37 TYR CD2 C 132.912 0.000 3 366 37 37 TYR CE1 C 118.152 0.000 3 367 37 37 TYR CE2 C 118.152 0.000 3 368 37 37 TYR N N 129.191 0.000 1 369 38 38 ASN H H 7.249 0.000 1 370 38 38 ASN HA H 4.815 0.002 1 371 38 38 ASN HB2 H 2.880 0.004 2 372 38 38 ASN HB3 H 3.179 0.001 2 373 38 38 ASN CA C 52.678 0.001 1 374 38 38 ASN CB C 38.481 0.027 1 375 38 38 ASN N N 116.482 0.000 1 376 39 39 ILE H H 8.568 0.000 1 377 39 39 ILE HA H 3.775 0.000 1 378 39 39 ILE HB H 1.924 0.002 1 379 39 39 ILE HG12 H 1.442 0.001 1 380 39 39 ILE HG13 H 1.442 0.001 1 381 39 39 ILE HG2 H 0.982 0.000 1 382 39 39 ILE HD1 H 0.941 0.000 1 383 39 39 ILE CA C 63.012 0.007 1 384 39 39 ILE CB C 38.437 0.006 1 385 39 39 ILE CG1 C 29.286 0.007 1 386 39 39 ILE CG2 C 17.741 0.000 1 387 39 39 ILE CD1 C 13.866 0.000 1 388 39 39 ILE N N 126.777 0.000 1 389 40 40 LEU H H 7.993 0.000 1 390 40 40 LEU HA H 4.018 0.000 1 391 40 40 LEU HB2 H 1.646 0.000 2 392 40 40 LEU HB3 H 1.739 0.001 2 393 40 40 LEU HG H 1.556 0.001 1 394 40 40 LEU HD1 H 0.813 0.024 2 395 40 40 LEU HD2 H 0.848 0.000 2 396 40 40 LEU CA C 58.200 0.000 1 397 40 40 LEU CB C 40.699 0.017 1 398 40 40 LEU CG C 27.320 0.022 1 399 40 40 LEU CD1 C 24.098 0.094 2 400 40 40 LEU CD2 C 24.251 0.000 2 401 40 40 LEU N N 122.044 0.000 1 402 41 41 GLN H H 7.555 0.000 1 403 41 41 GLN HA H 3.756 0.000 1 404 41 41 GLN HB2 H 1.779 0.000 2 405 41 41 GLN HB3 H 1.425 0.000 2 406 41 41 GLN HG2 H 2.246 0.005 1 407 41 41 GLN HG3 H 2.246 0.005 1 408 41 41 GLN CA C 58.318 0.002 1 409 41 41 GLN CB C 28.104 0.017 1 410 41 41 GLN CG C 33.874 0.007 1 411 41 41 GLN N N 119.421 0.000 1 412 42 42 VAL H H 7.454 0.000 1 413 42 42 VAL HA H 3.192 0.000 1 414 42 42 VAL HB H 2.165 0.003 1 415 42 42 VAL HG1 H 0.890 0.000 2 416 42 42 VAL HG2 H 0.793 0.000 2 417 42 42 VAL CA C 67.354 0.005 1 418 42 42 VAL CB C 31.545 0.007 1 419 42 42 VAL CG1 C 23.755 0.001 2 420 42 42 VAL CG2 C 21.766 0.008 2 421 42 42 VAL N N 119.806 0.000 1 422 43 43 VAL H H 8.396 0.000 1 423 43 43 VAL HA H 3.140 0.001 1 424 43 43 VAL HB H 2.021 0.002 1 425 43 43 VAL HG1 H 0.974 0.002 2 426 43 43 VAL HG2 H 0.928 0.000 2 427 43 43 VAL CA C 66.968 0.008 1 428 43 43 VAL CB C 31.767 0.005 1 429 43 43 VAL CG1 C 24.057 0.003 2 430 43 43 VAL CG2 C 21.593 0.006 2 431 43 43 VAL N N 118.511 0.000 1 432 44 44 THR H H 7.767 0.000 1 433 44 44 THR HA H 3.673 0.000 1 434 44 44 THR HB H 4.119 0.001 1 435 44 44 THR HG2 H 1.132 0.000 1 436 44 44 THR CA C 67.784 0.009 1 437 44 44 THR CB C 68.711 0.001 1 438 44 44 THR CG2 C 20.956 0.004 1 439 44 44 THR N N 114.155 0.000 1 440 45 45 GLU H H 7.326 0.000 1 441 45 45 GLU HA H 4.042 0.000 1 442 45 45 GLU HB2 H 2.119 0.001 2 443 45 45 GLU HB3 H 1.951 0.009 2 444 45 45 GLU HG2 H 2.365 0.001 1 445 45 45 GLU HG3 H 2.365 0.001 1 446 45 45 GLU CA C 60.235 0.001 1 447 45 45 GLU CB C 28.602 0.026 1 448 45 45 GLU CG C 36.395 0.010 1 449 45 45 GLU N N 121.134 0.000 1 450 46 46 LEU H H 8.362 0.000 1 451 46 46 LEU HA H 3.750 0.005 1 452 46 46 LEU HB2 H 1.244 0.000 2 453 46 46 LEU HB3 H 0.561 0.004 2 454 46 46 LEU HG H 1.338 0.001 1 455 46 46 LEU HD1 H 0.715 0.000 2 456 46 46 LEU HD2 H 0.140 0.000 2 457 46 46 LEU CA C 58.307 0.008 1 458 46 46 LEU CB C 41.516 0.011 1 459 46 46 LEU CG C 26.568 0.015 1 460 46 46 LEU CD1 C 23.443 0.019 2 461 46 46 LEU CD2 C 26.170 0.006 2 462 46 46 LEU N N 120.965 0.000 1 463 47 47 LEU H H 8.200 0.000 1 464 47 47 LEU HA H 4.184 0.000 1 465 47 47 LEU HB2 H 1.496 0.001 2 466 47 47 LEU HB3 H 1.909 0.002 2 467 47 47 LEU HD1 H 1.016 0.000 1 468 47 47 LEU CA C 57.227 0.022 1 469 47 47 LEU CB C 42.117 0.019 1 470 47 47 LEU CD1 C 23.091 0.001 2 471 47 47 LEU CD2 C 26.416 0.007 2 472 47 47 LEU N N 118.138 0.000 1 473 48 48 GLN H H 7.643 0.000 1 474 48 48 GLN HA H 4.196 0.000 1 475 48 48 GLN HB2 H 2.222 0.007 1 476 48 48 GLN HB3 H 2.222 0.007 1 477 48 48 GLN HG2 H 2.564 0.000 2 478 48 48 GLN HG3 H 2.405 0.002 2 479 48 48 GLN CA C 57.521 0.024 1 480 48 48 GLN CB C 28.501 0.012 1 481 48 48 GLN CG C 34.045 0.020 1 482 48 48 GLN N N 118.147 0.000 1 483 49 49 LEU H H 7.966 0.000 1 484 49 49 LEU HA H 4.226 0.001 1 485 49 49 LEU HB2 H 1.573 0.000 2 486 49 49 LEU HB3 H 1.823 0.000 2 487 49 49 LEU HG H 1.890 0.001 1 488 49 49 LEU HD1 H 0.912 0.000 2 489 49 49 LEU HD2 H 0.953 0.000 2 490 49 49 LEU CA C 56.336 0.000 1 491 49 49 LEU CB C 42.333 0.015 1 492 49 49 LEU CG C 26.658 0.012 1 493 49 49 LEU CD1 C 22.960 0.016 2 494 49 49 LEU CD2 C 26.009 0.022 2 495 49 49 LEU N N 119.709 0.000 1 496 50 50 ASN H H 7.930 0.000 1 497 50 50 ASN HA H 4.731 0.000 1 498 50 50 ASN HB2 H 2.935 0.005 2 499 50 50 ASN HB3 H 2.830 0.001 2 500 50 50 ASN CA C 53.671 0.002 1 501 50 50 ASN CB C 39.191 0.009 1 502 50 50 ASN N N 117.058 0.000 1 503 51 51 ASN H H 8.114 0.000 1 504 51 51 ASN HA H 4.806 0.001 1 505 51 51 ASN HB2 H 2.915 0.000 2 506 51 51 ASN HB3 H 2.772 0.000 2 507 51 51 ASN CA C 53.435 0.012 1 508 51 51 ASN CB C 39.175 0.008 1 509 51 51 ASN N N 119.097 0.000 1 510 52 52 ASN H H 7.948 0.000 1 511 52 52 ASN HA H 4.497 0.000 1 512 52 52 ASN HB2 H 2.691 0.001 1 513 52 52 ASN HB3 H 2.691 0.001 1 514 52 52 ASN CA C 55.020 0.013 1 515 52 52 ASN CB C 40.655 0.002 1 516 52 52 ASN N N 124.324 0.000 1 stop_ save_