data_25423 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of NDP52 ubiquitin-binding zinc finger ; _BMRB_accession_number 25423 _BMRB_flat_file_name bmr25423.str _Entry_type original _Submission_date 2015-01-12 _Accession_date 2015-01-12 _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 Pan Lifeng . Sr. 2 Xie Xingqiao . Sr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 211 "13C chemical shifts" 103 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-11-09 original BMRB . stop_ _Original_release_date 2015-11-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26506893 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie Xingqiao . . 2 Wang Yingli . . 3 Lin Zhijie . . 4 Chen Xiaofang . . 5 Liu Jianping . . 6 Pan Lifeng . . stop_ _Journal_abbreviation Autophagy _Journal_volume 11 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1775 _Page_last 1789 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NDP52 ubiquitin-binding zinc finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3887.567 _Mol_thiol_state 'all free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; QMQPLCFNCPICDKIFPATE KQIFEDHVFCHSL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 49 GLN 2 50 MET 3 51 GLN 4 52 PRO 5 53 LEU 6 54 CYS 7 55 PHE 8 56 ASN 9 57 CYS 10 58 PRO 11 59 ILE 12 60 CYS 13 61 ASP 14 62 LYS 15 63 ILE 16 64 PHE 17 65 PRO 18 66 ALA 19 67 THR 20 68 GLU 21 69 LYS 22 70 GLN 23 71 ILE 24 72 PHE 25 73 GLU 26 74 ASP 27 75 HIS 28 76 VAL 29 77 PHE 30 78 CYS 31 79 HIS 32 80 SER 33 81 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MXP "Solution Structure Of Ndp52 Ubiquitin-binding Zinc Finger" 100.00 33 100.00 100.00 1.91e-14 PDB 4XKL "Crystal Structure Of Ndp52 Zf2 In Complex With Mono-ubiquitin" 100.00 33 100.00 100.00 1.91e-14 DBJ BAD96947 "nuclear domain 10 protein variant [Homo sapiens]" 100.00 446 100.00 100.00 2.23e-14 DBJ BAG37327 "unnamed protein product [Homo sapiens]" 100.00 446 100.00 100.00 2.32e-14 DBJ BAG56685 "unnamed protein product [Homo sapiens]" 100.00 374 100.00 100.00 7.00e-15 DBJ BAG56845 "unnamed protein product [Homo sapiens]" 100.00 467 100.00 100.00 2.76e-14 DBJ BAG60448 "unnamed protein product [Homo sapiens]" 100.00 470 100.00 100.00 2.55e-14 EMBL CAG33044 "NDP52 [Homo sapiens]" 100.00 446 100.00 100.00 2.32e-14 EMBL CAH92289 "hypothetical protein [Pongo abelii]" 100.00 446 96.97 96.97 1.16e-13 GB AAA75297 "NDP52 [Homo sapiens]" 100.00 446 100.00 100.00 2.34e-14 GB AAH04130 "Calcium binding and coiled-coil domain 2 [Homo sapiens]" 100.00 446 100.00 100.00 2.32e-14 GB AAH15893 "Calcium binding and coiled-coil domain 2 [Homo sapiens]" 100.00 446 100.00 100.00 2.34e-14 GB ADQ32739 "calcium binding and coiled-coil domain 2 [synthetic construct]" 100.00 446 100.00 100.00 2.34e-14 GB ADZ15727 "calcium binding and coiled-coil domain 2 [synthetic construct]" 100.00 446 100.00 100.00 2.32e-14 REF NP_001126338 "calcium-binding and coiled-coil domain-containing protein 2 [Pongo abelii]" 100.00 446 96.97 96.97 1.16e-13 REF NP_001233315 "calcium-binding and coiled-coil domain-containing protein 2 [Pan troglodytes]" 100.00 446 96.97 96.97 1.12e-13 REF NP_001248319 "calcium-binding and coiled-coil domain-containing protein 2 isoform 1 [Homo sapiens]" 100.00 470 100.00 100.00 2.55e-14 REF NP_001248320 "calcium-binding and coiled-coil domain-containing protein 2 isoform 2 [Homo sapiens]" 100.00 467 100.00 100.00 2.71e-14 REF NP_001248322 "calcium-binding and coiled-coil domain-containing protein 2 isoform 4 [Homo sapiens]" 100.00 404 100.00 100.00 2.19e-14 SP Q13137 "RecName: Full=Calcium-binding and coiled-coil domain-containing protein 2; AltName: Full=Antigen nuclear dot 52 kDa protein; Al" 100.00 446 100.00 100.00 2.34e-14 SP Q5R7H1 "RecName: Full=Calcium-binding and coiled-coil domain-containing protein 2; AltName: Full=Antigen nuclear dot 52 kDa protein; Al" 100.00 446 96.97 96.97 1.16e-13 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens NDP52 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' $entity_1 1 mM '[U-100% 15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'Potassium phosphate buffer' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' 'Potassium phosphate buffer' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' D2O 100 % 'natural abundance' 'Potassium phosphate buffer' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM potassium phosphate buffer containing 50 mM NaCl, and 1 mM DTT at pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '50 mM potassium phosphate buffer containing 50 mM NaCl, and 1 mM DTT at pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 2 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_ _Software_label $PIPP stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 49 1 GLN HA H 4.1940 . . 2 49 1 GLN HB2 H 2.0650 . . 3 49 1 GLN HB3 H 1.9690 . . 4 49 1 GLN HG2 H 2.3220 . . 5 49 1 GLN HG3 H 2.3900 . . 6 49 1 GLN HE21 H 7.4350 . . 7 49 1 GLN HE22 H 6.8030 . . 8 49 1 GLN H H 8.0360 . . 9 49 1 GLN CA C 55.7350 . . 10 49 1 GLN CB C 28.8180 . . 11 49 1 GLN CG C 33.5470 . . 12 49 1 GLN N N 118.4470 . . 13 49 1 GLN NE2 N 112.3050 . . 14 50 2 MET H H 7.9440 . . 15 50 2 MET HA H 4.3540 . . 16 50 2 MET HB2 H 2.0120 . . 17 50 2 MET HB3 H 1.9730 . . 18 50 2 MET HG2 H 2.4930 . . 19 50 2 MET HG3 H 2.5690 . . 20 50 2 MET HE H 2.0030 . . 21 50 2 MET CA C 55.1490 . . 22 50 2 MET CB C 32.5140 . . 23 50 2 MET CG C 31.6880 . . 24 50 2 MET CE C 16.6450 . . 25 50 2 MET N N 120.0510 . . 26 51 3 GLN H H 8.1430 . . 27 51 3 GLN HA H 4.5140 . . 28 51 3 GLN HB2 H 2.0130 . . 29 51 3 GLN HB3 H 1.8440 . . 30 51 3 GLN HG2 H 2.2970 . . 31 51 3 GLN HG3 H 2.2970 . . 32 51 3 GLN HE21 H 7.4760 . . 33 51 3 GLN HE22 H 6.8110 . . 34 51 3 GLN CA C 53.3030 . . 35 51 3 GLN CB C 28.7820 . . 36 51 3 GLN CG C 33.0460 . . 37 51 3 GLN N N 122.3110 . . 38 51 3 GLN NE2 N 112.7440 . . 39 52 4 PRO HA H 4.3070 . . 40 52 4 PRO HB2 H 2.1410 . . 41 52 4 PRO HB3 H 1.6950 . . 42 52 4 PRO HG2 H 1.8500 . . 43 52 4 PRO HG3 H 1.8880 . . 44 52 4 PRO HD2 H 3.6960 . . 45 52 4 PRO HD3 H 3.5450 . . 46 52 4 PRO CA C 62.4810 . . 47 52 4 PRO CB C 31.8500 . . 48 52 4 PRO CG C 27.1330 . . 49 52 4 PRO CD C 50.1800 . . 50 53 5 LEU H H 8.3120 . . 51 53 5 LEU HA H 4.1510 . . 52 53 5 LEU HB2 H 1.4080 . . 53 53 5 LEU HB3 H 1.5060 . . 54 53 5 LEU HG H 1.4990 . . 55 53 5 LEU HD1 H 0.7500 . . 56 53 5 LEU HD2 H 0.8090 . . 57 53 5 LEU CA C 54.9320 . . 58 53 5 LEU CB C 41.9740 . . 59 53 5 LEU CG C 26.7500 . . 60 53 5 LEU CD1 C 23.1500 . . 61 53 5 LEU CD2 C 24.5470 . . 62 53 5 LEU N N 121.8330 . . 63 54 6 CYS H H 7.7190 . . 64 54 6 CYS HA H 4.3950 . . 65 54 6 CYS HB2 H 2.6950 . . 66 54 6 CYS HB3 H 2.7450 . . 67 54 6 CYS CA C 56.1820 . . 68 54 6 CYS CB C 29.8690 . . 69 54 6 CYS N N 115.8190 . . 70 55 7 PHE H H 8.7900 . . 71 55 7 PHE HA H 4.4980 . . 72 55 7 PHE HB2 H 1.2540 . . 73 55 7 PHE HB3 H 1.7290 . . 74 55 7 PHE HD1 H 6.6920 . . 75 55 7 PHE HD2 H 6.6920 . . 76 55 7 PHE HE1 H 7.1670 . . 77 55 7 PHE HE2 H 7.1670 . . 78 55 7 PHE CA C 55.6900 . . 79 55 7 PHE CB C 39.9810 . . 80 55 7 PHE N N 119.0440 . . 81 56 8 ASN H H 8.4830 . . 82 56 8 ASN HA H 5.3350 . . 83 56 8 ASN HB2 H 2.4300 . . 84 56 8 ASN HB3 H 2.4500 . . 85 56 8 ASN HD21 H 6.5850 . . 86 56 8 ASN HD22 H 7.2160 . . 87 56 8 ASN CA C 51.2470 . . 88 56 8 ASN CB C 40.3030 . . 89 56 8 ASN N N 119.2540 . . 90 56 8 ASN ND2 N 112.9680 . . 91 57 9 CYS H H 9.4040 . . 92 57 9 CYS HA H 4.9050 . . 93 57 9 CYS HB2 H 3.0680 . . 94 57 9 CYS HB3 H 3.5250 . . 95 57 9 CYS CA C 57.4160 . . 96 57 9 CYS CB C 29.7870 . . 97 57 9 CYS N N 127.4390 . . 98 58 10 PRO HA H 4.5740 . . 99 58 10 PRO HB2 H 2.4030 . . 100 58 10 PRO HB3 H 2.0590 . . 101 58 10 PRO HG2 H 2.2260 . . 102 58 10 PRO HG3 H 1.9870 . . 103 58 10 PRO HD2 H 4.2470 . . 104 58 10 PRO HD3 H 4.3670 . . 105 58 10 PRO CA C 63.7960 . . 106 58 10 PRO CB C 31.9120 . . 107 58 10 PRO CG C 26.6640 . . 108 58 10 PRO CD C 51.3210 . . 109 59 11 ILE H H 9.0060 . . 110 59 11 ILE HA H 3.9190 . . 111 59 11 ILE HB H 0.9530 . . 112 59 11 ILE HG12 H 1.0390 . . 113 59 11 ILE HG13 H 1.1590 . . 114 59 11 ILE HG2 H 0.2510 . . 115 59 11 ILE HD1 H 0.6150 . . 116 59 11 ILE CA C 62.0840 . . 117 59 11 ILE CB C 38.5490 . . 118 59 11 ILE CG1 C 28.1330 . . 119 59 11 ILE CG2 C 16.5120 . . 120 59 11 ILE CD1 C 11.9400 . . 121 59 11 ILE N N 122.5150 . . 122 60 12 CYS H H 8.4500 . . 123 60 12 CYS HA H 5.1230 . . 124 60 12 CYS HB2 H 3.4550 . . 125 60 12 CYS HB3 H 2.7330 . . 126 60 12 CYS CA C 57.9240 . . 127 60 12 CYS CB C 31.8560 . . 128 60 12 CYS N N 119.6200 . . 129 61 13 ASP H H 8.0690 . . 130 61 13 ASP HA H 4.6740 . . 131 61 13 ASP HB2 H 2.7870 . . 132 61 13 ASP HB3 H 2.8990 . . 133 61 13 ASP CA C 55.8980 . . 134 61 13 ASP CB C 40.4490 . . 135 61 13 ASP N N 119.4530 . . 136 62 14 LYS H H 8.1260 . . 137 62 14 LYS HA H 4.0010 . . 138 62 14 LYS HB2 H 1.2650 . . 139 62 14 LYS HB3 H 1.7880 . . 140 62 14 LYS HG2 H 1.2690 . . 141 62 14 LYS HG3 H 0.8280 . . 142 62 14 LYS HD2 H 1.1830 . . 143 62 14 LYS HD3 H 1.4380 . . 144 62 14 LYS HE2 H 2.5950 . . 145 62 14 LYS HE3 H 2.7660 . . 146 62 14 LYS CA C 58.1440 . . 147 62 14 LYS CB C 33.8710 . . 148 62 14 LYS CG C 25.4960 . . 149 62 14 LYS CD C 28.8750 . . 150 62 14 LYS CE C 41.3900 . . 151 62 14 LYS N N 122.8650 . . 152 63 15 ILE H H 7.8380 . . 153 63 15 ILE HA H 4.8440 . . 154 63 15 ILE HB H 1.4830 . . 155 63 15 ILE HG12 H 1.5560 . . 156 63 15 ILE HG13 H 0.9660 . . 157 63 15 ILE HG2 H 0.7200 . . 158 63 15 ILE HD1 H 0.7550 . . 159 63 15 ILE CA C 59.8550 . . 160 63 15 ILE CB C 39.9090 . . 161 63 15 ILE CG1 C 27.3460 . . 162 63 15 ILE CG2 C 17.5530 . . 163 63 15 ILE CD1 C 13.2510 . . 164 63 15 ILE N N 123.3980 . . 165 64 16 PHE H H 9.0540 . . 166 64 16 PHE HA H 4.8650 . . 167 64 16 PHE HB2 H 3.1060 . . 168 64 16 PHE HB3 H 2.6990 . . 169 64 16 PHE HD1 H 7.3500 . . 170 64 16 PHE HD2 H 7.3500 . . 171 64 16 PHE HE1 H 6.8420 . . 172 64 16 PHE HE2 H 6.8420 . . 173 64 16 PHE HZ H 6.3690 . . 174 64 16 PHE CA C 54.2690 . . 175 64 16 PHE CB C 41.3930 . . 176 64 16 PHE N N 124.9210 . . 177 65 17 PRO HA H 4.6110 . . 178 65 17 PRO HB2 H 2.3740 . . 179 65 17 PRO HB3 H 1.9930 . . 180 65 17 PRO HG2 H 1.9810 . . 181 65 17 PRO HG3 H 1.9810 . . 182 65 17 PRO HD2 H 3.8400 . . 183 65 17 PRO HD3 H 3.7520 . . 184 65 17 PRO CA C 62.0500 . . 185 65 17 PRO CB C 32.6250 . . 186 65 17 PRO CG C 27.4870 . . 187 65 17 PRO CD C 50.4210 . . 188 66 18 ALA H H 8.2710 . . 189 66 18 ALA HA H 3.7790 . . 190 66 18 ALA HB H 1.0980 . . 191 66 18 ALA CA C 53.8620 . . 192 66 18 ALA CB C 18.1440 . . 193 66 18 ALA N N 121.9230 . . 194 67 19 THR H H 7.1750 . . 195 67 19 THR HA H 4.2320 . . 196 67 19 THR HB H 4.4910 . . 197 67 19 THR HG2 H 1.2520 . . 198 67 19 THR CA C 61.8240 . . 199 67 19 THR CB C 68.1030 . . 200 67 19 THR CG2 C 22.3260 . . 201 67 19 THR N N 104.0760 . . 202 68 20 GLU H H 7.8790 . . 203 68 20 GLU HA H 4.9230 . . 204 68 20 GLU HB2 H 2.6000 . . 205 68 20 GLU HB3 H 1.9530 . . 206 68 20 GLU HG2 H 2.2920 . . 207 68 20 GLU HG3 H 2.1560 . . 208 68 20 GLU CA C 54.3370 . . 209 68 20 GLU CB C 28.2870 . . 210 68 20 GLU CG C 35.5800 . . 211 68 20 GLU N N 122.7880 . . 212 69 21 LYS H H 7.6270 . . 213 69 21 LYS HA H 3.4340 . . 214 69 21 LYS HB2 H 1.7470 . . 215 69 21 LYS HB3 H 1.9090 . . 216 69 21 LYS HG2 H 0.9700 . . 217 69 21 LYS HG3 H 1.2340 . . 218 69 21 LYS HD2 H 1.5690 . . 219 69 21 LYS HD3 H 1.6680 . . 220 69 21 LYS HE2 H 2.8860 . . 221 69 21 LYS HE3 H 2.8860 . . 222 69 21 LYS CA C 60.4100 . . 223 69 21 LYS CB C 32.3000 . . 224 69 21 LYS CG C 24.5370 . . 225 69 21 LYS CD C 29.3020 . . 226 69 21 LYS CE C 41.6320 . . 227 69 21 LYS N N 121.1360 . . 228 70 22 GLN H H 8.5030 . . 229 70 22 GLN HA H 3.9180 . . 230 70 22 GLN HB2 H 1.9750 . . 231 70 22 GLN HB3 H 2.0410 . . 232 70 22 GLN HG2 H 2.3070 . . 233 70 22 GLN HG3 H 2.3070 . . 234 70 22 GLN HE21 H 7.6720 . . 235 70 22 GLN HE22 H 6.8910 . . 236 70 22 GLN CA C 58.6630 . . 237 70 22 GLN CB C 27.7530 . . 238 70 22 GLN CG C 33.6290 . . 239 70 22 GLN N N 117.0130 . . 240 70 22 GLN NE2 N 115.3770 . . 241 71 23 ILE H H 7.3080 . . 242 71 23 ILE HA H 3.7550 . . 243 71 23 ILE HB H 1.9450 . . 244 71 23 ILE HG12 H 1.2390 . . 245 71 23 ILE HG13 H 1.6340 . . 246 71 23 ILE HG2 H 1.0710 . . 247 71 23 ILE HD1 H 0.8950 . . 248 71 23 ILE CA C 63.8450 . . 249 71 23 ILE CB C 37.6370 . . 250 71 23 ILE CG1 C 28.7280 . . 251 71 23 ILE CG2 C 17.4830 . . 252 71 23 ILE CD1 C 12.3890 . . 253 71 23 ILE N N 119.5880 . . 254 72 24 PHE H H 8.0430 . . 255 72 24 PHE HA H 2.9670 . . 256 72 24 PHE HB2 H 2.7740 . . 257 72 24 PHE HB3 H 2.4070 . . 258 72 24 PHE HD1 H 6.5420 . . 259 72 24 PHE HD2 H 6.5420 . . 260 72 24 PHE HE1 H 6.9730 . . 261 72 24 PHE HE2 H 6.9730 . . 262 72 24 PHE HZ H 7.2490 . . 263 72 24 PHE CA C 59.4360 . . 264 72 24 PHE CB C 37.4060 . . 265 72 24 PHE N N 122.3930 . . 266 73 25 GLU H H 8.3070 . . 267 73 25 GLU HA H 3.2350 . . 268 73 25 GLU HB2 H 1.7820 . . 269 73 25 GLU HB3 H 1.9120 . . 270 73 25 GLU HG2 H 1.9950 . . 271 73 25 GLU HG3 H 2.4050 . . 272 73 25 GLU CA C 59.3760 . . 273 73 25 GLU CB C 28.4690 . . 274 73 25 GLU CG C 36.8260 . . 275 73 25 GLU N N 119.3500 . . 276 74 26 ASP H H 8.1300 . . 277 74 26 ASP HA H 4.3680 . . 278 74 26 ASP HB2 H 2.6610 . . 279 74 26 ASP HB3 H 2.5790 . . 280 74 26 ASP CA C 56.8890 . . 281 74 26 ASP CB C 40.2110 . . 282 74 26 ASP N N 120.0850 . . 283 75 27 HIS H H 8.0370 . . 284 75 27 HIS HA H 3.9880 . . 285 75 27 HIS HB2 H 3.0590 . . 286 75 27 HIS HB3 H 3.4280 . . 287 75 27 HIS HD2 H 6.9970 . . 288 75 27 HIS HE1 H 7.9390 . . 289 75 27 HIS CA C 59.7290 . . 290 75 27 HIS CB C 27.2800 . . 291 75 27 HIS N N 120.7120 . . 292 76 28 VAL H H 8.1680 . . 293 76 28 VAL HA H 3.4380 . . 294 76 28 VAL HB H 1.7260 . . 295 76 28 VAL HG1 H 0.7600 . . 296 76 28 VAL HG2 H 0.8190 . . 297 76 28 VAL CA C 67.0430 . . 298 76 28 VAL CB C 31.6480 . . 299 76 28 VAL CG1 C 23.0760 . . 300 76 28 VAL CG2 C 21.1440 . . 301 76 28 VAL N N 119.2760 . . 302 77 29 PHE H H 7.9500 . . 303 77 29 PHE HA H 4.1840 . . 304 77 29 PHE HB2 H 3.1850 . . 305 77 29 PHE HB3 H 3.1850 . . 306 77 29 PHE HD1 H 7.2080 . . 307 77 29 PHE HD2 H 7.2080 . . 308 77 29 PHE HE1 H 7.2360 . . 309 77 29 PHE HE2 H 7.2360 . . 310 77 29 PHE CA C 60.5380 . . 311 77 29 PHE CB C 38.6160 . . 312 77 29 PHE N N 120.8830 . . 313 78 30 CYS H H 8.0170 . . 314 78 30 CYS HA H 3.9300 . . 315 78 30 CYS HB2 H 2.7110 . . 316 78 30 CYS HB3 H 2.8200 . . 317 78 30 CYS CA C 62.3750 . . 318 78 30 CYS CB C 26.0950 . . 319 78 30 CYS N N 116.9560 . . 320 79 31 HIS H H 7.2290 . . 321 79 31 HIS HA H 4.3870 . . 322 79 31 HIS HB2 H 3.2230 . . 323 79 31 HIS HB3 H 3.0980 . . 324 79 31 HIS HD2 H 6.6190 . . 325 79 31 HIS HE1 H 7.9920 . . 326 79 31 HIS CA C 57.9100 . . 327 79 31 HIS CB C 28.4750 . . 328 79 31 HIS N N 117.0410 . . 329 80 32 SER H H 7.9020 . . 330 80 32 SER HA H 4.3430 . . 331 80 32 SER HB2 H 3.7810 . . 332 80 32 SER HB3 H 3.7810 . . 333 80 32 SER CA C 58.4480 . . 334 80 32 SER CB C 63.4710 . . 335 80 32 SER N N 114.6840 . . 336 81 33 LEU H H 7.1050 . . 337 81 33 LEU HA H 4.0130 . . 338 81 33 LEU HB2 H 1.4350 . . 339 81 33 LEU HB3 H 1.5510 . . 340 81 33 LEU HG H 1.3610 . . 341 81 33 LEU HD1 H 0.8310 . . 342 81 33 LEU HD2 H 0.6860 . . 343 81 33 LEU CA C 56.2060 . . 344 81 33 LEU CB C 42.6170 . . 345 81 33 LEU CG C 26.6330 . . 346 81 33 LEU CD1 C 25.3360 . . 347 81 33 LEU CD2 C 22.4850 . . 348 81 33 LEU N N 128.5350 . . stop_ save_