data_18912 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The membran-proximal domain of ADAM17 ; _BMRB_accession_number 18912 _BMRB_flat_file_name bmr18912.str _Entry_type original _Submission_date 2012-12-20 _Accession_date 2012-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Memnbran proximal domain of ADAM17' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dusterhoft Stefan . . 2 Jung Sascha . . 3 Hung Chien-Wen . . 4 Thoely Andreas . . 5 Sonnichsen Frank D. . 6 Grotzinger Joachim . . 7 Lorenzen Inken . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 302 "13C chemical shifts" 8 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-08 original author . stop_ _Original_release_date 2013-04-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The membrane-proximal domain of ADAM17 represents the putative molecular switch of its shedding activity operated by protein-disulfide isomerase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23521534 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dusterhoft Stefan . . 2 Jung Sascha . . 3 Hung Chien-Wen . . 4 Thoely Andreas . . 5 Sonnichsen Frank D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _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 2013 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'The membrane-proximal domain of ADAM17 represents the putative molecular switch of its shedding activity operated by protein-disulfide isomerase' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dusterhoft Stefan . . 2 Jung Sascha . . 3 Hung Chien-Wen . . 4 Thoely Andreas . . 5 Sonnichsen Frank D. . 6 Grotzinger Joachim . . 7 Lorenzen Inken . . stop_ _Journal_abbreviation 'Not known' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ADAM17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ADAM17 $ADAM17 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_ADAM17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7013.041 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; FCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQK NLFLRKGKPCTVGFCDMNGK CE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 CYS 3 3 GLU 4 4 ARG 5 5 GLU 6 6 GLN 7 7 GLN 8 8 LEU 9 9 GLU 10 10 SER 11 11 CYS 12 12 ALA 13 13 CYS 14 14 ASN 15 15 GLU 16 16 THR 17 17 ASP 18 18 ASN 19 19 SER 20 20 CYS 21 21 LYS 22 22 VAL 23 23 CYS 24 24 CYS 25 25 ARG 26 26 ASP 27 27 LEU 28 28 SER 29 29 GLY 30 30 ARG 31 31 CYS 32 32 VAL 33 33 PRO 34 34 TYR 35 35 VAL 36 36 ASP 37 37 ALA 38 38 GLU 39 39 GLN 40 40 LYS 41 41 ASN 42 42 LEU 43 43 PHE 44 44 LEU 45 45 ARG 46 46 LYS 47 47 GLY 48 48 LYS 49 49 PRO 50 50 CYS 51 51 THR 52 52 VAL 53 53 GLY 54 54 PHE 55 55 CYS 56 56 ASP 57 57 MET 58 58 ASN 59 59 GLY 60 60 LYS 61 61 CYS 62 62 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2M2F "The Membran-proximal Domain Of Adam17" 100.00 88 100.00 100.00 1.20e-36 GB AAB51514 "TNF-alpha converting enzyme [Homo sapiens]" 100.00 824 100.00 100.00 5.85e-34 GB AAB51586 "TNF-alpha converting enzyme [Homo sapiens]" 100.00 824 100.00 100.00 5.85e-34 GB AAB53014 "TNF-alpha converting enzyme precursor [Homo sapiens]" 100.00 694 100.00 100.00 6.08e-34 GB AAC39721 "snake venom-like protease [Homo sapiens]" 100.00 824 100.00 100.00 5.74e-34 GB AAI36784 "ADAM metallopeptidase domain 17 [Homo sapiens]" 100.00 824 100.00 100.00 5.85e-34 REF NP_001295481 "ADAM metallopeptidase domain 17 precursor [Equus caballus]" 100.00 827 98.39 98.39 5.84e-33 REF NP_003174 "disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]" 100.00 824 100.00 100.00 5.85e-34 REF XP_002758088 "PREDICTED: disintegrin and metalloproteinase domain-containing protein 17 isoform X1 [Callithrix jacchus]" 100.00 824 98.39 100.00 1.21e-33 REF XP_002799185 "PREDICTED: disintegrin and metalloproteinase domain-containing protein 17-like [Macaca mulatta]" 100.00 711 100.00 100.00 8.48e-34 REF XP_002812349 "PREDICTED: LOW QUALITY PROTEIN: disintegrin and metalloproteinase domain-containing protein 17 [Pongo abelii]" 100.00 824 100.00 100.00 5.68e-34 SP P78536 "RecName: Full=Disintegrin and metalloproteinase domain-containing protein 17; Short=ADAM 17; AltName: Full=Snake venom-like pro" 100.00 824 100.00 100.00 5.85e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ADAM17 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 $ADAM17 'recombinant technology' . Escherichia coli . pET28 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 $ADAM17 1.0 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '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' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' processing processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 600' _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.4 . pH pressure 1 . atm temperature 300 . 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 water C 13 protons ppm 4.75 internal indirect . . . 1 water H 1 protons ppm 4.75 internal direct . . . 1 water N 15 protons ppm 4.75 internal indirect . . . 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 '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D H(CCO)NH' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aliphatic' 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 ADAM17 _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 1 1 PHE HA H 3.8817 0.03 1 2 1 1 PHE HB2 H 2.8310 0.03 2 3 1 1 PHE HB3 H 3.1244 0.03 2 4 1 1 PHE HD1 H 6.8630 0.03 3 5 1 1 PHE HD2 H 6.8630 0.03 3 6 1 1 PHE H H 7.6869 0.03 1 7 1 1 PHE N N 121.4217 0.50 1 8 2 2 CYS H H 8.4847 0.03 1 9 2 2 CYS HA H 3.5709 0.03 1 10 2 2 CYS HB2 H 2.8814 0.03 2 11 2 2 CYS HB3 H 2.4587 0.03 2 12 2 2 CYS N N 116.7660 0.50 1 13 3 3 GLU H H 9.3451 0.03 1 14 3 3 GLU HA H 3.9631 0.03 1 15 3 3 GLU HB2 H 2.0791 0.03 2 16 3 3 GLU HB3 H 1.8000 0.03 2 17 3 3 GLU HG2 H 2.4392 0.03 2 18 3 3 GLU HG3 H 2.4392 0.03 2 19 3 3 GLU N N 124.3483 0.50 1 20 4 4 ARG H H 8.3904 0.03 1 21 4 4 ARG HA H 3.9593 0.03 1 22 4 4 ARG HB2 H 1.7152 0.03 2 23 4 4 ARG HB3 H 1.8328 0.03 2 24 4 4 ARG HG2 H 1.4216 0.03 2 25 4 4 ARG HG3 H 1.4216 0.03 2 26 4 4 ARG N N 119.1668 0.50 1 27 5 5 GLU H H 8.3091 0.03 1 28 5 5 GLU HA H 4.2309 0.03 1 29 5 5 GLU HB2 H 1.7137 0.03 2 30 5 5 GLU HG2 H 1.8320 0.03 2 31 5 5 GLU HG3 H 1.8320 0.03 2 32 5 5 GLU N N 114.0219 0.50 1 33 6 6 GLN H H 7.2099 0.03 1 34 6 6 GLN HA H 4.5446 0.03 1 35 6 6 GLN HB2 H 2.0059 0.03 2 36 6 6 GLN HB3 H 2.2926 0.03 2 37 6 6 GLN HG2 H 1.9021 0.03 2 38 6 6 GLN HG3 H 2.2926 0.03 2 39 6 6 GLN HE21 H 6.9890 0.03 2 40 6 6 GLN HE22 H 6.7449 0.03 2 41 6 6 GLN N N 113.4890 0.50 1 42 6 6 GLN NE2 N 113.0092 0.50 1 43 7 7 GLN H H 7.4539 0.03 1 44 7 7 GLN HA H 4.0904 0.03 1 45 7 7 GLN HB2 H 2.2708 0.03 2 46 7 7 GLN HB3 H 2.2708 0.03 2 47 7 7 GLN HG2 H 2.2708 0.03 2 48 7 7 GLN HG3 H 2.2708 0.03 2 49 7 7 GLN HE21 H 7.2442 0.03 2 50 7 7 GLN HE22 H 6.5160 0.03 2 51 7 7 GLN N N 114.9527 0.50 1 52 7 7 GLN NE2 N 112.0718 0.50 1 53 8 8 LEU H H 7.4140 0.03 1 54 8 8 LEU HA H 4.7135 0.03 1 55 8 8 LEU HB2 H 1.7742 0.03 2 56 8 8 LEU HB3 H 1.1167 0.03 2 57 8 8 LEU HG H 1.6174 0.03 1 58 8 8 LEU HD1 H 0.7988 0.03 2 59 8 8 LEU HD2 H 0.9726 0.03 2 60 8 8 LEU N N 118.6954 0.50 1 61 9 9 GLU H H 8.2496 0.03 1 62 9 9 GLU HA H 4.3080 0.03 1 63 9 9 GLU HB2 H 1.9896 0.03 2 64 9 9 GLU HB3 H 1.8695 0.03 2 65 9 9 GLU HG2 H 2.3945 0.03 2 66 9 9 GLU HG3 H 2.3945 0.03 2 67 9 9 GLU CA C 55.6275 0.90 1 68 9 9 GLU CB C 31.7784 0.90 1 69 9 9 GLU CG C 36.5684 0.90 1 70 10 10 SER H H 8.8855 0.03 1 71 10 10 SER HA H 5.0628 0.03 1 72 10 10 SER HB2 H 4.0464 0.03 2 73 10 10 SER HB3 H 4.0464 0.03 2 74 10 10 SER N N 120.9433 0.50 1 75 11 11 CYS H H 8.0937 0.03 1 76 11 11 CYS HA H 4.8434 0.03 1 77 11 11 CYS HB2 H 3.0880 0.03 2 78 11 11 CYS HB3 H 3.4304 0.03 2 79 11 11 CYS N N 118.2949 0.50 1 80 12 12 ALA H H 8.4190 0.03 1 81 12 12 ALA HA H 4.7942 0.03 1 82 12 12 ALA HB H 1.2983 0.03 1 83 12 12 ALA N N 123.0868 0.50 1 84 13 13 CYS H H 9.1743 0.03 1 85 13 13 CYS HA H 4.2033 0.03 1 86 13 13 CYS HB2 H 2.9760 0.03 2 87 13 13 CYS HB3 H 3.1413 0.03 2 88 13 13 CYS N N 123.5106 0.50 1 89 14 14 ASN H H 8.2904 0.03 1 90 14 14 ASN HA H 4.5132 0.03 1 91 14 14 ASN HB2 H 2.7210 0.03 2 92 14 14 ASN HB3 H 2.7210 0.03 2 93 14 14 ASN HD21 H 7.5940 0.03 2 94 14 14 ASN HD22 H 6.8789 0.03 2 95 14 14 ASN N N 118.2917 0.50 1 96 14 14 ASN ND2 N 112.5405 0.50 1 97 15 15 GLU H H 8.1965 0.03 1 98 15 15 GLU HA H 4.4716 0.03 1 99 15 15 GLU HB2 H 1.9905 0.03 2 100 15 15 GLU HB3 H 2.1787 0.03 2 101 15 15 GLU HG2 H 2.2939 0.03 2 102 15 15 GLU HG3 H 2.4691 0.03 2 103 15 15 GLU N N 119.0649 0.50 1 104 16 16 THR HA H 3.8229 0.03 1 105 16 16 THR HB H 4.0994 0.03 1 106 16 16 THR HG2 H 1.1696 0.03 1 107 16 16 THR CA C 67.2004 0.90 1 108 16 16 THR CB C 68.3816 0.90 1 109 16 16 THR CG2 C 22.9342 0.90 1 110 17 17 ASP HA H 4.4823 0.03 1 111 17 17 ASP HB2 H 2.7333 0.03 2 112 17 17 ASP HB3 H 2.4973 0.03 2 113 17 17 ASP CA C 56.4826 0.90 1 114 17 17 ASP CB C 40.0038 0.90 1 115 18 18 ASN H H 7.6058 0.03 1 116 18 18 ASN HA H 4.9743 0.03 1 117 18 18 ASN HB2 H 2.7071 0.03 2 118 18 18 ASN HB3 H 3.2804 0.03 2 119 18 18 ASN HD21 H 7.7536 0.03 2 120 18 18 ASN HD22 H 7.1323 0.03 2 121 18 18 ASN N N 114.9248 0.50 1 122 18 18 ASN ND2 N 113.0092 0.50 1 123 19 19 SER H H 7.7024 0.03 1 124 19 19 SER HA H 4.2091 0.03 1 125 19 19 SER HB2 H 3.9848 0.03 2 126 19 19 SER HB3 H 4.1501 0.03 2 127 19 19 SER N N 115.8663 0.50 1 128 20 20 CYS H H 8.8107 0.03 1 129 20 20 CYS HA H 4.9781 0.03 1 130 20 20 CYS HB2 H 2.4939 0.03 2 131 20 20 CYS HB3 H 3.6803 0.03 2 132 20 20 CYS N N 118.2658 0.50 1 133 21 21 LYS H H 7.7146 0.03 1 134 21 21 LYS HA H 5.1118 0.03 1 135 21 21 LYS HB2 H 1.9388 0.03 2 136 21 21 LYS HB3 H 2.0580 0.03 2 137 21 21 LYS HG2 H 1.2584 0.03 2 138 21 21 LYS HG3 H 1.2584 0.03 2 139 21 21 LYS HD2 H 1.6906 0.03 2 140 21 21 LYS HD3 H 1.6906 0.03 2 141 21 21 LYS N N 120.5612 0.50 1 142 22 22 VAL H H 8.4217 0.03 1 143 22 22 VAL HA H 3.7553 0.03 1 144 22 22 VAL HB H 1.7255 0.03 1 145 22 22 VAL HG1 H 0.7406 0.03 2 146 22 22 VAL HG2 H 0.6280 0.03 2 147 22 22 VAL N N 119.6400 0.50 1 148 23 23 CYS H H 9.0301 0.03 1 149 23 23 CYS HA H 5.4009 0.03 1 150 23 23 CYS HB2 H 2.9325 0.03 2 151 23 23 CYS HB3 H 3.7067 0.03 2 152 23 23 CYS N N 129.5689 0.50 1 153 24 24 CYS H H 8.7460 0.03 1 154 24 24 CYS HA H 5.3903 0.03 1 155 24 24 CYS HB2 H 2.6761 0.03 2 156 24 24 CYS HB3 H 2.9742 0.03 2 157 24 24 CYS N N 116.3067 0.50 1 158 25 25 ARG H H 9.2191 0.03 1 159 25 25 ARG HA H 4.9328 0.03 1 160 25 25 ARG HB2 H 1.5668 0.03 2 161 25 25 ARG HB3 H 1.7442 0.03 2 162 25 25 ARG HG2 H 1.3221 0.03 2 163 25 25 ARG HG3 H 1.5668 0.03 2 164 25 25 ARG HD2 H 3.1298 0.03 2 165 25 25 ARG HD3 H 3.1298 0.03 2 166 25 25 ARG N N 125.2393 0.50 1 167 26 26 ASP H H 8.8255 0.03 1 168 26 26 ASP HA H 4.6912 0.03 1 169 26 26 ASP HB2 H 2.6878 0.03 2 170 26 26 ASP HB3 H 3.3544 0.03 2 171 26 26 ASP N N 125.7074 0.50 1 172 27 27 LEU H H 8.2375 0.03 1 173 27 27 LEU HA H 4.1632 0.03 1 174 27 27 LEU HB2 H 1.7656 0.03 2 175 27 27 LEU HB3 H 1.6292 0.03 2 176 27 27 LEU HG H 1.7724 0.03 1 177 27 27 LEU HD1 H 0.9151 0.03 2 178 27 27 LEU HD2 H 0.9151 0.03 2 179 27 27 LEU N N 117.6823 0.50 1 180 28 28 SER H H 8.4134 0.03 1 181 28 28 SER HA H 4.5498 0.03 1 182 28 28 SER HB2 H 4.0580 0.03 2 183 28 28 SER HB3 H 3.9526 0.03 2 184 28 28 SER N N 115.3278 0.50 1 185 29 29 GLY H H 8.2960 0.03 1 186 29 29 GLY HA2 H 3.5864 0.03 2 187 29 29 GLY HA3 H 4.3928 0.03 2 188 29 29 GLY N N 110.4807 0.50 1 189 30 30 ARG H H 8.1801 0.03 1 190 30 30 ARG HA H 4.2684 0.03 1 191 30 30 ARG HD2 H 3.1517 0.03 2 192 30 30 ARG HD3 H 3.1517 0.03 2 193 30 30 ARG N N 123.8951 0.50 1 194 31 31 CYS H H 9.0299 0.03 1 195 31 31 CYS HA H 4.8375 0.03 1 196 31 31 CYS HB2 H 2.7360 0.03 2 197 31 31 CYS HB3 H 3.0676 0.03 2 198 31 31 CYS N N 124.7494 0.50 1 199 32 32 VAL H H 8.6341 0.03 1 200 32 32 VAL HA H 5.0560 0.03 1 201 32 32 VAL HB H 2.1868 0.03 1 202 32 32 VAL HG1 H 0.8678 0.03 2 203 32 32 VAL HG2 H 0.8678 0.03 2 204 32 32 VAL N N 125.1794 0.50 1 205 33 33 PRO HA H 5.1048 0.03 1 206 33 33 PRO HD2 H 4.0021 0.03 2 207 33 33 PRO HD3 H 3.6006 0.03 2 208 34 34 TYR H H 8.8996 0.03 1 209 34 34 TYR HA H 4.4193 0.03 1 210 34 34 TYR HB2 H 2.5964 0.03 2 211 34 34 TYR HB3 H 3.1432 0.03 2 212 34 34 TYR HD1 H 6.8854 0.03 3 213 34 34 TYR HD2 H 6.8854 0.03 3 214 34 34 TYR HE1 H 6.6658 0.03 3 215 34 34 TYR HE2 H 6.6658 0.03 3 216 34 34 TYR N N 125.9346 0.50 1 217 35 35 VAL H H 7.3469 0.03 1 218 35 35 VAL HA H 4.1793 0.03 1 219 35 35 VAL HB H 1.5574 0.03 1 220 35 35 VAL HG1 H 0.6763 0.03 2 221 35 35 VAL HG2 H 0.6763 0.03 2 222 35 35 VAL N N 128.1549 0.50 1 223 36 36 ASP H H 8.3667 0.03 1 224 36 36 ASP HA H 4.3547 0.03 1 225 36 36 ASP HB2 H 2.6103 0.03 2 226 36 36 ASP HB3 H 3.3898 0.03 2 227 36 36 ASP N N 125.1461 0.50 1 228 37 37 ALA H H 8.2152 0.03 1 229 37 37 ALA HA H 4.1272 0.03 1 230 37 37 ALA HB H 1.4760 0.03 1 231 37 37 ALA N N 119.1659 0.50 1 232 38 38 GLU H H 8.2533 0.03 1 233 38 38 GLU HA H 4.3768 0.03 1 234 38 38 GLU HB2 H 1.9274 0.03 2 235 38 38 GLU HB3 H 2.2068 0.03 2 236 38 38 GLU HG2 H 2.3668 0.03 2 237 38 38 GLU HG3 H 2.3668 0.03 2 238 38 38 GLU N N 117.7136 0.50 1 239 39 39 GLN H H 8.1447 0.03 1 240 39 39 GLN HA H 3.5741 0.03 1 241 39 39 GLN HB2 H 2.3435 0.03 2 242 39 39 GLN HB3 H 2.3435 0.03 2 243 39 39 GLN HG2 H 2.2143 0.03 2 244 39 39 GLN HG3 H 2.2143 0.03 2 245 39 39 GLN HE21 H 7.3912 0.03 2 246 39 39 GLN HE22 H 6.6823 0.03 2 247 39 39 GLN N N 112.4329 0.50 1 248 39 39 GLN NE2 N 112.5405 0.50 1 249 40 40 LYS H H 8.4358 0.03 1 250 40 40 LYS HA H 4.5019 0.03 1 251 40 40 LYS HB2 H 1.9760 0.03 2 252 40 40 LYS HB3 H 1.7398 0.03 2 253 40 40 LYS HG2 H 1.3538 0.03 2 254 40 40 LYS HG3 H 1.3538 0.03 2 255 40 40 LYS HD2 H 1.6517 0.03 2 256 40 40 LYS HD3 H 1.6517 0.03 2 257 40 40 LYS HE3 H 2.9820 0.03 2 258 40 40 LYS N N 120.0917 0.50 1 259 41 41 ASN H H 8.1507 0.03 1 260 41 41 ASN HA H 4.9252 0.03 1 261 41 41 ASN HB2 H 2.0882 0.03 2 262 41 41 ASN HB3 H 3.1400 0.03 2 263 41 41 ASN HD21 H 7.5250 0.03 2 264 41 41 ASN HD22 H 7.3621 0.03 2 265 41 41 ASN N N 115.7667 0.50 1 266 41 41 ASN ND2 N 108.7906 0.50 1 267 42 42 LEU H H 9.1298 0.03 1 268 42 42 LEU HA H 4.3196 0.03 1 269 42 42 LEU HB2 H 1.2210 0.03 2 270 42 42 LEU HB3 H 1.2210 0.03 2 271 42 42 LEU HG H 1.3886 0.03 1 272 42 42 LEU HD1 H 0.3692 0.03 2 273 42 42 LEU HD2 H 0.5331 0.03 2 274 42 42 LEU N N 121.1548 0.50 1 275 43 43 PHE H H 8.4057 0.03 1 276 43 43 PHE HA H 5.4652 0.03 1 277 43 43 PHE HB2 H 2.7532 0.03 2 278 43 43 PHE HB3 H 3.3876 0.03 2 279 43 43 PHE N N 120.5090 0.50 1 280 44 44 LEU H H 8.4274 0.03 1 281 44 44 LEU HA H 4.2776 0.03 1 282 44 44 LEU HB2 H 1.7932 0.03 2 283 44 44 LEU HB3 H 1.4772 0.03 2 284 44 44 LEU N N 120.9777 0.50 1 285 45 45 ARG H H 8.2909 0.03 1 286 45 45 ARG HA H 4.0440 0.03 1 287 45 45 ARG HB2 H 1.7700 0.03 2 288 45 45 ARG HB3 H 1.7700 0.03 2 289 45 45 ARG N N 120.0739 0.50 1 290 46 46 LYS H H 8.1095 0.03 1 291 46 46 LYS HA H 3.8084 0.03 1 292 46 46 LYS N N 121.7065 0.50 1 293 47 47 GLY H H 9.5143 0.03 1 294 47 47 GLY HA2 H 3.5919 0.03 2 295 47 47 GLY HA3 H 4.4083 0.03 2 296 47 47 GLY N N 114.9917 0.50 1 297 48 48 LYS H H 7.8554 0.03 1 298 48 48 LYS HA H 4.5841 0.03 1 299 48 48 LYS HB2 H 1.8974 0.03 2 300 48 48 LYS HB3 H 1.8974 0.03 2 301 48 48 LYS N N 122.5647 0.50 1 302 49 49 PRO HA H 4.5092 0.03 1 303 50 50 CYS H H 8.2739 0.03 1 304 50 50 CYS HA H 4.9389 0.03 1 305 50 50 CYS HB2 H 3.1463 0.03 2 306 50 50 CYS HB3 H 3.5741 0.03 2 307 50 50 CYS N N 118.6015 0.50 1 308 51 51 THR H H 7.4983 0.03 1 309 51 51 THR HA H 3.7983 0.03 1 310 51 51 THR HB H 4.0355 0.03 1 311 51 51 THR HG2 H 1.2464 0.03 1 312 51 51 THR N N 112.4834 0.50 1 313 52 52 VAL H H 6.6724 0.03 1 314 52 52 VAL HA H 4.6026 0.03 1 315 52 52 VAL HB H 2.4881 0.03 1 316 52 52 VAL HG1 H 0.5610 0.03 2 317 52 52 VAL HG2 H 0.7997 0.03 2 318 52 52 VAL N N 108.4036 0.50 1 319 53 53 GLY H H 6.4815 0.03 1 320 53 53 GLY HA2 H 3.2576 0.03 2 321 53 53 GLY HA3 H 4.2145 0.03 2 322 53 53 GLY N N 109.2218 0.50 1 323 54 54 PHE H H 9.3141 0.03 1 324 54 54 PHE HA H 5.1284 0.03 1 325 54 54 PHE HB2 H 2.7395 0.03 2 326 54 54 PHE HB3 H 2.7395 0.03 2 327 54 54 PHE N N 127.0648 0.50 1 328 55 55 CYS H H 9.3754 0.03 1 329 55 55 CYS HA H 5.1206 0.03 1 330 55 55 CYS HB2 H 2.8682 0.03 2 331 55 55 CYS HB3 H 3.4680 0.03 2 332 55 55 CYS N N 121.9008 0.50 1 333 56 56 ASP H H 9.1347 0.03 1 334 56 56 ASP HA H 4.7850 0.03 1 335 56 56 ASP HB2 H 2.8439 0.03 2 336 56 56 ASP HB3 H 3.2597 0.03 2 337 56 56 ASP N N 127.0316 0.50 1 338 57 57 MET H H 8.2464 0.03 1 339 57 57 MET HA H 4.4053 0.03 1 340 57 57 MET HB2 H 2.0815 0.03 2 341 57 57 MET HG2 H 2.6258 0.03 2 342 57 57 MET HG3 H 2.6258 0.03 2 343 57 57 MET N N 113.7815 0.50 1 344 58 58 ASN H H 8.6784 0.03 1 345 58 58 ASN HA H 4.6513 0.03 1 346 58 58 ASN HB2 H 2.4911 0.03 2 347 58 58 ASN HB3 H 2.7899 0.03 2 348 58 58 ASN HD21 H 7.6151 0.03 2 349 58 58 ASN HD22 H 6.8353 0.03 2 350 58 58 ASN N N 118.4526 0.50 1 351 58 58 ASN ND2 N 114.4154 0.50 1 352 59 59 GLY H H 7.8203 0.03 1 353 59 59 GLY HA2 H 3.0575 0.03 2 354 59 59 GLY HA3 H 3.5668 0.03 2 355 59 59 GLY N N 107.4882 0.50 1 356 60 60 LYS H H 8.4711 0.03 1 357 60 60 LYS HA H 4.4144 0.03 1 358 60 60 LYS HB2 H 1.6016 0.03 2 359 60 60 LYS HB3 H 1.7490 0.03 2 360 60 60 LYS HG2 H 1.1000 0.03 2 361 60 60 LYS HG3 H 1.2655 0.03 2 362 60 60 LYS N N 123.7428 0.50 1 363 61 61 CYS H H 8.6134 0.03 1 364 61 61 CYS HA H 4.5991 0.03 1 365 61 61 CYS HB2 H 3.1046 0.03 2 366 61 61 CYS HB3 H 2.8066 0.03 2 367 61 61 CYS N N 124.7106 0.50 1 368 62 62 GLU H H 8.3923 0.03 1 369 62 62 GLU HA H 4.2753 0.03 1 370 62 62 GLU HB2 H 1.9573 0.03 2 371 62 62 GLU HB3 H 1.9573 0.03 2 372 62 62 GLU HG2 H 2.1762 0.03 2 373 62 62 GLU HG3 H 2.1762 0.03 2 stop_ save_