data_18676 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Regulation of a potassium channel by the pro-domain of a matrix metalloprotease ; _BMRB_accession_number 18676 _BMRB_flat_file_name bmr18676.str _Entry_type original _Submission_date 2012-08-21 _Accession_date 2012-08-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Galea Charles A. . 2 Nguyen Hai M. . 3 Schmunk Galina . . 4 Smith Brian J. . 5 Edwards Robert E. . 6 Norton Raymond S. . 7 Chandy K G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 161 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2012-09-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Intracellular trafficking of the KV1.3 potassium channel is regulated by the prodomain of a matrix metalloprotease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23300077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nguyen Hai M. . 2 Galea Charles A. . 3 Schmunk Galina . . 4 Smith Brian J. . 5 Edwards Robert A. . 6 Norton Raymond S. . 7 Chandy 'K. George' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6451 _Page_last 6464 _Year 2013 _Details . loop_ _Keyword Kv1.3 'Matrix metalloprotease' MMP23 NMR 'pore domain' 'potassium channel' Pro-domain stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MMP23_pro-domain_polypeptide _Enzyme_commission_number 3.4.24.- loop_ _Mol_system_component_name _Mol_label MMP23_pro-domain_polypeptide $MMP23_pro-domain_polypeptide stop_ _System_molecular_weight 8048.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 MMP23_pro-domain_polypeptide stop_ loop_ _Biological_function 'May regulate the surface expression of some potassum channels by retaining them in the endoplasmic reticulum' protease stop_ _Database_query_date . _Details 'MMP23 pro-domain' save_ ######################## # Monomeric polymers # ######################## save_MMP23_pro-domain_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MMP23_pro-domain_polypeptide _Molecular_mass 8048.5 _Mol_thiol_state 'all free' loop_ _Biological_function 'May regulate the surface expression of some potassum channels by retaining them in the endoplasmic reticulum' protease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GPMGRGARVPSEAPGAGVER RWLGAALVALCLLPALVLLA RLGAPAVPAWSAAQGDVAAL GLSAVPPTRVPGPLAPRRRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 MET 4 4 GLY 5 5 ARG 6 6 GLY 7 7 ALA 8 8 ARG 9 9 VAL 10 10 PRO 11 11 SER 12 12 GLU 13 13 ALA 14 14 PRO 15 15 GLY 16 16 ALA 17 17 GLY 18 18 VAL 19 19 GLU 20 20 ARG 21 21 ARG 22 22 TRP 23 23 LEU 24 24 GLY 25 25 ALA 26 26 ALA 27 27 LEU 28 28 VAL 29 29 ALA 30 30 LEU 31 31 CYS 32 32 LEU 33 33 LEU 34 34 PRO 35 35 ALA 36 36 LEU 37 37 VAL 38 38 LEU 39 39 LEU 40 40 ALA 41 41 ARG 42 42 LEU 43 43 GLY 44 44 ALA 45 45 PRO 46 46 ALA 47 47 VAL 48 48 PRO 49 49 ALA 50 50 TRP 51 51 SER 52 52 ALA 53 53 ALA 54 54 GLN 55 55 GLY 56 56 ASP 57 57 VAL 58 58 ALA 59 59 ALA 60 60 LEU 61 61 GLY 62 62 LEU 63 63 SER 64 64 ALA 65 65 VAL 66 66 PRO 67 67 PRO 68 68 THR 69 69 ARG 70 70 VAL 71 71 PRO 72 72 GLY 73 73 PRO 74 74 LEU 75 75 ALA 76 76 PRO 77 77 ARG 78 78 ARG 79 79 ARG 80 80 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-19 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 DBJ BAA24833 "MIFR-1 [Homo sapiens]" 97.50 390 100.00 100.00 2.69e-39 DBJ BAA24834 "MIFR-2 [Homo sapiens]" 97.50 386 100.00 100.00 7.88e-38 DBJ BAA92769 "MIFR/Femalysin [Homo sapiens]" 97.50 390 100.00 100.00 2.69e-39 DBJ BAG60058 "unnamed protein product [Homo sapiens]" 97.50 238 100.00 100.00 1.35e-39 EMBL CAB38176 "MMP-23 [Homo sapiens]" 97.50 390 100.00 100.00 2.69e-39 GB AAC62616 "metalloprotease mmp21/22A [Homo sapiens]" 97.50 390 100.00 100.00 2.95e-39 GB AAC63527 "metalloprotease isoform A [Homo sapiens]" 97.50 390 100.00 100.00 2.69e-39 GB AAH25719 "Matrix metallopeptidase 23B [Homo sapiens]" 97.50 390 100.00 100.00 2.69e-39 GB AAX36150 "matrix metalloproteinase 23B [synthetic construct]" 97.50 391 100.00 100.00 2.38e-39 GB AAX42573 "matrix metalloproteinase 23B [synthetic construct]" 97.50 390 100.00 100.00 2.69e-39 REF NP_008914 "matrix metalloproteinase-23 precursor [Homo sapiens]" 97.50 390 100.00 100.00 2.69e-39 REF XP_008957633 "PREDICTED: LOW QUALITY PROTEIN: matrix metalloproteinase-23 [Pan paniscus]" 97.50 390 98.72 98.72 3.19e-38 SP O75900 "RecName: Full=Matrix metalloproteinase-23; Short=MMP-23; AltName: Full=Femalysin; AltName: Full=MIFR-1; AltName: Full=Matrix me" 97.50 390 100.00 100.00 2.69e-39 stop_ 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 $MMP23_pro-domain_polypeptide Humans 9606 Eukaryota Metazoa Homo sapiens MMP23A 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 _Details $MMP23_pro-domain_polypeptide 'recombinant technology' . Escherichia coli BL21(DE3) pET32a '3C proteae cleavage site placed between thioredoxin fusion tag and MMP23-PD cDNA' 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 $MMP23_pro-domain_polypeptide 0.5 mM '[U-99% 15N]' 'sodium citrate' 20 mM 'natural abundance' TCEP 20 mM 'natural abundance' DPC 100 mM '[U-100% 2H]' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MMP23_pro-domain_polypeptide 0.7 mM '[U-99% 13C; U-99% 15N]' 'sodium citrate' 20 mM 'natural abundance' TCEP 20 mM 'natural abundance' DPC 100 mM '[U-100% 2H]' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.2.33 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_MICS _Saveframe_category software _Name MICS _Version . loop_ _Vendor _Address _Electronic_address 'Yang, Bax' ; NIDDK NIH ; http://spin.niddk.nih.gov/bax/software/MICS stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_qMDD _Saveframe_category software _Name qMDD _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Jaravine, Kazimierczuk, Mayzel, Orekhov' ; Vladislav Y. Orekhov Associate Professor Swedish NMR Center at Gothenburg University Box 465, Gothenburg, SE 40530, Sweden ; http://www.nmr.gu.se/english/research/orekhov/ stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 pH pressure 1 . atm temperature 303 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 pH pressure 1 . atm temperature 318 0.1 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 dioxane C 13 'methylene protons' ppm 0.00 . indirect . . . 0.251449530 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.000000000 dioxane N 15 'methylene protons' ppm 0.00 . 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 '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MMP23_pro-domain_polypeptide _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 C C 174.3754 0.10 1 2 2 2 PRO CA C 63.4003 0.10 1 3 2 2 PRO CB C 32.1762 0.10 1 4 3 3 MET H H 8.5285 0.01 1 5 3 3 MET HA H 4.5968 0.01 1 6 3 3 MET CA C 55.8907 0.10 1 7 3 3 MET CB C 32.7709 0.10 1 8 3 3 MET N N 120.8119 0.20 1 9 4 4 GLY H H 8.3144 0.01 1 10 4 4 GLY HA2 H 4.0350 0.01 2 11 4 4 GLY HA3 H 3.9070 0.01 2 12 4 4 GLY CA C 45.5912 0.10 1 13 4 4 GLY N N 110.4323 0.20 1 14 5 5 ARG H H 8.2428 0.01 1 15 5 5 ARG HA H 4.4570 0.01 1 16 5 5 ARG CA C 56.2950 0.10 1 17 5 5 ARG CB C 30.6859 0.10 1 18 5 5 ARG N N 121.4200 0.20 1 19 6 6 GLY H H 8.4244 0.01 1 20 6 6 GLY HA2 H 3.9660 0.01 2 21 6 6 GLY HA3 H 4.0492 0.01 2 22 6 6 GLY CA C 45.3442 0.10 1 23 6 6 GLY N N 110.5030 0.20 1 24 7 7 ALA H H 8.0180 0.01 1 25 7 7 ALA HA H 4.3954 0.01 1 26 7 7 ALA CA C 52.4299 0.10 1 27 7 7 ALA CB C 19.5105 0.10 1 28 7 7 ALA N N 124.2577 0.20 1 29 8 8 ARG H H 8.2391 0.01 1 30 8 8 ARG HA H 4.3522 0.01 1 31 8 8 ARG CA C 56.0287 0.10 1 32 8 8 ARG CB C 30.7456 0.10 1 33 8 8 ARG N N 120.9068 0.20 1 34 9 9 VAL H H 8.0658 0.01 1 35 9 9 VAL HA H 4.3759 0.01 1 36 9 9 VAL CA C 59.9115 0.10 1 37 9 9 VAL CB C 32.6920 0.10 1 38 9 9 VAL N N 122.6457 0.20 1 39 10 10 PRO HA H 4.5700 0.01 1 40 10 10 PRO C C 174.2553 0.10 1 41 10 10 PRO CA C 63.5530 0.10 1 42 10 10 PRO CB C 32.0026 0.10 1 43 11 11 SER H H 8.1931 0.01 1 44 11 11 SER HA H 4.6220 0.01 1 45 11 11 SER CA C 58.5331 0.10 1 46 11 11 SER CB C 63.8680 0.10 1 47 11 11 SER N N 115.8400 0.20 1 48 12 12 GLU H H 8.2279 0.01 1 49 12 12 GLU HA H 4.4198 0.01 1 50 12 12 GLU C C 171.5000 0.10 1 51 12 12 GLU CA C 56.0985 0.10 1 52 12 12 GLU CB C 30.5735 0.10 1 53 12 12 GLU N N 122.6787 0.20 1 54 13 13 ALA H H 8.2472 0.01 1 55 13 13 ALA HA H 4.3752 0.01 1 56 13 13 ALA CA C 50.5156 0.10 1 57 13 13 ALA CB C 18.1449 0.10 1 58 13 13 ALA N N 126.7439 0.20 1 59 14 14 PRO C C 174.0000 0.10 1 60 14 14 PRO CA C 63.3874 0.10 1 61 14 14 PRO CB C 32.3000 0.10 1 62 15 15 GLY H H 8.1994 0.01 1 63 15 15 GLY HA2 H 3.9363 0.01 2 64 15 15 GLY HA3 H 4.0795 0.01 2 65 15 15 GLY C C 171.5000 0.10 1 66 15 15 GLY CA C 45.5145 0.10 1 67 15 15 GLY N N 109.4558 0.20 1 68 16 16 ALA H H 8.1306 0.01 1 69 16 16 ALA HA H 4.3662 0.01 1 70 16 16 ALA CA C 52.9295 0.10 1 71 16 16 ALA CB C 19.4510 0.10 1 72 16 16 ALA N N 123.8930 0.20 1 73 17 17 GLY H H 8.4498 0.01 1 74 17 17 GLY HA2 H 4.0980 0.01 2 75 17 17 GLY HA3 H 4.0980 0.01 2 76 17 17 GLY CA C 45.5912 0.10 1 77 17 17 GLY N N 108.3951 0.20 1 78 18 18 VAL H H 7.9467 0.01 1 79 18 18 VAL HA H 4.0222 0.01 1 80 18 18 VAL CA C 62.9611 0.10 1 81 18 18 VAL CB C 32.5411 0.10 1 82 18 18 VAL N N 120.0117 0.20 1 83 19 19 GLU H H 8.4933 0.01 1 84 19 19 GLU HA H 4.0626 0.01 1 85 19 19 GLU CA C 57.8398 0.10 1 86 19 19 GLU CB C 29.5243 0.10 1 87 19 19 GLU N N 123.9291 0.20 1 88 20 20 ARG H H 8.4602 0.01 1 89 20 20 ARG HA H 4.1720 0.01 1 90 20 20 ARG CA C 58.6296 0.10 1 91 20 20 ARG CB C 30.4270 0.10 1 92 20 20 ARG N N 121.8362 0.20 1 93 21 21 ARG H H 8.3981 0.01 1 94 21 21 ARG HA H 4.0566 0.01 1 95 21 21 ARG CA C 59.2295 0.10 1 96 21 21 ARG CB C 29.6946 0.10 1 97 21 21 ARG N N 119.5172 0.20 1 98 22 22 TRP H H 7.7651 0.01 1 99 22 22 TRP HA H 4.5762 0.01 1 100 22 22 TRP CA C 59.1472 0.10 1 101 22 22 TRP CB C 29.3866 0.10 1 102 22 22 TRP N N 118.6854 0.20 1 103 23 23 LEU H H 7.7284 0.01 1 104 23 23 LEU HA H 4.0601 0.01 1 105 23 23 LEU CA C 58.2369 0.10 1 106 23 23 LEU CB C 41.8533 0.10 1 107 23 23 LEU N N 120.1162 0.20 1 108 24 24 GLY H H 8.3124 0.01 1 109 24 24 GLY HA2 H 3.6795 0.01 2 110 24 24 GLY HA3 H 4.0258 0.01 2 111 24 24 GLY CA C 47.7406 0.10 1 112 24 24 GLY N N 105.2021 0.20 1 113 25 25 ALA H H 7.9729 0.01 1 114 25 25 ALA HA H 3.9953 0.01 1 115 25 25 ALA CA C 55.4329 0.10 1 116 25 25 ALA CB C 18.4209 0.10 1 117 25 25 ALA N N 122.6088 0.20 1 118 26 26 ALA H H 8.1646 0.01 1 119 26 26 ALA HA H 3.9879 0.01 1 120 26 26 ALA CA C 55.3896 0.10 1 121 26 26 ALA CB C 18.1047 0.10 1 122 26 26 ALA N N 119.0335 0.20 1 123 27 27 LEU H H 8.0562 0.01 1 124 27 27 LEU HA H 4.0456 0.01 1 125 27 27 LEU CA C 58.1353 0.10 1 126 27 27 LEU N N 116.9532 0.20 1 127 28 28 VAL C C 174.6759 0.10 1 128 28 28 VAL CA C 63.7779 0.10 1 129 28 28 VAL CB C 32.1849 0.10 1 130 29 29 ALA H H 8.1699 0.01 1 131 29 29 ALA HA H 4.3955 0.01 1 132 29 29 ALA C C 175.5626 0.10 1 133 29 29 ALA CA C 55.9163 0.10 1 134 29 29 ALA CB C 18.2873 0.10 1 135 29 29 ALA N N 120.9077 0.20 1 136 30 30 LEU H H 8.1060 0.01 1 137 30 30 LEU HA H 4.2598 0.01 1 138 30 30 LEU CA C 57.7423 0.10 1 139 30 30 LEU CB C 42.2460 0.10 1 140 30 30 LEU N N 115.1352 0.20 1 141 31 31 CYS H H 7.4891 0.01 1 142 31 31 CYS HA H 4.1520 0.01 1 143 31 31 CYS CA C 62.6542 0.10 1 144 31 31 CYS CB C 27.7108 0.10 1 145 31 31 CYS N N 112.0991 0.20 1 146 32 32 LEU H H 7.9964 0.01 1 147 32 32 LEU HA H 4.1364 0.01 1 148 32 32 LEU CA C 57.0078 0.10 1 149 32 32 LEU CB C 42.6873 0.10 1 150 32 32 LEU N N 116.5607 0.20 1 151 33 33 LEU H H 8.1593 0.01 1 152 33 33 LEU HA H 3.9179 0.01 1 153 33 33 LEU CA C 60.2959 0.10 1 154 33 33 LEU CB C 39.1443 0.10 1 155 33 33 LEU N N 117.9951 0.20 1 156 34 34 PRO C C 174.9734 0.10 1 157 34 34 PRO CA C 66.3823 0.10 1 158 34 34 PRO CB C 30.7892 0.10 1 159 35 35 ALA H H 7.1582 0.01 1 160 35 35 ALA HA H 3.9658 0.01 1 161 35 35 ALA CA C 55.6249 0.10 1 162 35 35 ALA CB C 17.8330 0.10 1 163 35 35 ALA N N 117.5435 0.20 1 164 36 36 LEU H H 8.2512 0.01 1 165 36 36 LEU HA H 4.0226 0.01 1 166 36 36 LEU CA C 58.2534 0.10 1 167 36 36 LEU CB C 41.7000 0.10 1 168 36 36 LEU N N 117.5004 0.20 1 169 37 37 VAL H H 7.9554 0.01 1 170 37 37 VAL HA H 3.5154 0.01 1 171 37 37 VAL CA C 67.0818 0.10 1 172 37 37 VAL CB C 31.1594 0.10 1 173 37 37 VAL N N 118.3462 0.20 1 174 38 38 LEU H H 8.0558 0.01 1 175 38 38 LEU HA H 4.6292 0.01 1 176 38 38 LEU C C 176.4221 0.10 1 177 38 38 LEU CA C 58.5995 0.10 1 178 38 38 LEU CB C 41.4138 0.10 1 179 38 38 LEU N N 119.6723 0.20 1 180 39 39 LEU H H 8.4246 0.01 1 181 39 39 LEU HA H 4.0385 0.01 1 182 39 39 LEU CA C 58.1967 0.10 1 183 39 39 LEU CB C 41.9250 0.10 1 184 39 39 LEU N N 119.7281 0.20 1 185 40 40 ALA H H 8.2302 0.01 1 186 40 40 ALA HA H 4.3147 0.01 1 187 40 40 ALA CA C 54.8485 0.10 1 188 40 40 ALA CB C 18.4792 0.10 1 189 40 40 ALA N N 120.4385 0.20 1 190 41 41 ARG H H 8.0169 0.01 1 191 41 41 ARG HA H 4.1296 0.01 1 192 41 41 ARG CA C 57.6082 0.10 1 193 41 41 ARG CB C 30.2530 0.10 1 194 41 41 ARG N N 115.9453 0.20 1 195 42 42 LEU H H 8.2445 0.01 1 196 42 42 LEU HA H 4.3032 0.01 1 197 42 42 LEU CA C 55.9108 0.10 1 198 42 42 LEU CB C 42.9000 0.10 1 199 42 42 LEU N N 118.6224 0.20 1 200 43 43 GLY H H 8.0377 0.01 1 201 43 43 GLY HA2 H 3.9442 0.01 2 202 43 43 GLY HA3 H 3.9442 0.01 2 203 43 43 GLY CA C 45.1249 0.10 1 204 43 43 GLY N N 107.1646 0.20 1 205 44 44 ALA H H 8.0938 0.01 1 206 44 44 ALA HA H 4.3762 0.01 1 207 44 44 ALA CA C 51.7321 0.10 1 208 44 44 ALA CB C 18.3383 0.10 1 209 44 44 ALA N N 122.5115 0.20 1 210 45 45 PRO C C 173.2112 0.10 1 211 45 45 PRO CA C 63.3911 0.10 1 212 45 45 PRO CB C 31.6432 0.10 1 213 46 46 ALA H H 8.0393 0.01 1 214 46 46 ALA HA H 4.4094 0.01 1 215 46 46 ALA CA C 52.2547 0.10 1 216 46 46 ALA CB C 19.4748 0.10 1 217 46 46 ALA N N 121.3280 0.20 1 218 47 47 VAL H H 7.8457 0.01 1 219 47 47 VAL HA H 4.2926 0.01 1 220 47 47 VAL CA C 60.8157 0.10 1 221 47 47 VAL CB C 32.2548 0.10 1 222 47 47 VAL N N 118.7746 0.20 1 223 48 48 PRO C C 173.8664 0.10 1 224 48 48 PRO CA C 63.9976 0.10 1 225 48 48 PRO CB C 31.7454 0.10 1 226 49 49 ALA H H 8.0836 0.01 1 227 49 49 ALA HA H 4.3269 0.01 1 228 49 49 ALA CA C 52.9865 0.10 1 229 49 49 ALA CB C 18.9244 0.10 1 230 49 49 ALA N N 121.6955 0.20 1 231 50 50 TRP H H 8.1214 0.01 1 232 50 50 TRP HA H 4.6068 0.01 1 233 50 50 TRP CA C 58.1009 0.10 1 234 50 50 TRP CB C 29.6639 0.10 1 235 50 50 TRP N N 120.2982 0.20 1 236 51 51 SER H H 8.1093 0.01 1 237 51 51 SER HA H 4.5860 0.01 1 238 51 51 SER CA C 59.7505 0.10 1 239 51 51 SER CB C 63.5890 0.10 1 240 51 51 SER N N 115.2955 0.20 1 241 52 52 ALA H H 7.9203 0.01 1 242 52 52 ALA HA H 4.2683 0.01 1 243 52 52 ALA CA C 53.1549 0.10 1 244 52 52 ALA CB C 19.0250 0.10 1 245 52 52 ALA N N 125.2975 0.20 1 246 53 53 ALA H H 7.9727 0.01 1 247 53 53 ALA HA H 4.2683 0.01 1 248 53 53 ALA CA C 53.2873 0.10 1 249 53 53 ALA CB C 18.9431 0.10 1 250 53 53 ALA N N 121.7364 0.20 1 251 54 54 GLN H H 8.0474 0.01 1 252 54 54 GLN HA H 4.1579 0.01 1 253 54 54 GLN CA C 57.3494 0.10 1 254 54 54 GLN CB C 29.1969 0.10 1 255 54 54 GLN N N 117.9031 0.20 1 256 55 55 GLY H H 8.1464 0.01 1 257 55 55 GLY HA2 H 3.9231 0.01 2 258 55 55 GLY HA3 H 4.1054 0.01 2 259 55 55 GLY CA C 45.9745 0.10 1 260 55 55 GLY N N 108.4042 0.20 1 261 56 56 ASP H H 8.0856 0.01 1 262 56 56 ASP HA H 4.6070 0.01 1 263 56 56 ASP CA C 54.9115 0.10 1 264 56 56 ASP CB C 40.3164 0.10 1 265 56 56 ASP N N 121.2880 0.20 1 266 57 57 VAL H H 8.0246 0.01 1 267 57 57 VAL HA H 3.9337 0.01 1 268 57 57 VAL CA C 64.2863 0.10 1 269 57 57 VAL CB C 31.8674 0.10 1 270 57 57 VAL N N 119.8576 0.20 1 271 58 58 ALA H H 8.1672 0.01 1 272 58 58 ALA HA H 4.2102 0.01 1 273 58 58 ALA CA C 53.7964 0.10 1 274 58 58 ALA CB C 18.6015 0.10 1 275 58 58 ALA N N 124.7971 0.20 1 276 59 59 ALA H H 7.8825 0.01 1 277 59 59 ALA HA H 4.2287 0.01 1 278 59 59 ALA CA C 53.2103 0.10 1 279 59 59 ALA CB C 18.7704 0.10 1 280 59 59 ALA N N 121.2126 0.20 1 281 60 60 LEU H H 7.7624 0.01 1 282 60 60 LEU HA H 4.5693 0.01 1 283 60 60 LEU CA C 55.8447 0.10 1 284 60 60 LEU CB C 42.5131 0.10 1 285 60 60 LEU N N 118.4058 0.20 1 286 61 61 GLY H H 8.0042 0.01 1 287 61 61 GLY HA2 H 3.9262 0.01 2 288 61 61 GLY HA3 H 3.9262 0.01 2 289 61 61 GLY CA C 46.0109 0.10 1 290 61 61 GLY N N 106.5885 0.20 1 291 62 62 LEU H H 7.8817 0.01 1 292 62 62 LEU HA H 4.2913 0.01 1 293 62 62 LEU CA C 55.5546 0.10 1 294 62 62 LEU CB C 42.3677 0.10 1 295 62 62 LEU N N 120.5288 0.20 1 296 63 63 SER H H 8.0439 0.01 1 297 63 63 SER HA H 4.2913 0.01 1 298 63 63 SER CA C 58.6405 0.10 1 299 63 63 SER CB C 64.0066 0.10 1 300 63 63 SER N N 114.9426 0.20 1 301 64 64 ALA H H 8.1016 0.01 1 302 64 64 ALA HA H 4.3601 0.01 1 303 64 64 ALA CA C 52.5089 0.10 1 304 64 64 ALA CB C 19.5867 0.10 1 305 64 64 ALA N N 125.3670 0.20 1 306 65 65 VAL H H 7.8378 0.01 1 307 65 65 VAL HA H 4.3329 0.01 1 308 65 65 VAL CA C 59.8491 0.10 1 309 65 65 VAL CB C 32.6974 0.10 1 310 65 65 VAL N N 120.1284 0.20 1 311 67 67 PRO C C 174.4431 0.10 1 312 67 67 PRO CA C 63.3539 0.10 1 313 67 67 PRO CB C 31.8600 0.10 1 314 68 68 THR H H 7.9432 0.01 1 315 68 68 THR HA H 4.5452 0.01 1 316 68 68 THR CA C 62.0247 0.10 1 317 68 68 THR CB C 69.7312 0.10 1 318 68 68 THR N N 113.5959 0.20 1 319 69 69 ARG H H 8.1780 0.01 1 320 69 69 ARG HA H 4.3065 0.01 1 321 69 69 ARG CA C 55.8647 0.10 1 322 69 69 ARG CB C 30.9736 0.10 1 323 69 69 ARG N N 123.4360 0.20 1 324 70 70 VAL H H 8.0083 0.01 1 325 70 70 VAL HA H 4.4298 0.01 1 326 70 70 VAL CA C 59.9931 0.10 1 327 70 70 VAL CB C 32.4043 0.10 1 328 70 70 VAL N N 122.5207 0.20 1 329 71 71 PRO C C 175.0000 0.10 1 330 71 71 PRO CA C 63.5500 0.10 1 331 71 71 PRO CB C 31.9000 0.10 1 332 72 72 GLY H H 8.4452 0.01 1 333 72 72 GLY CA C 45.4000 0.10 1 334 72 72 GLY N N 109.5396 0.20 1 335 73 73 PRO HA H 4.0480 0.01 1 336 73 73 PRO C C 174.2697 0.10 1 337 73 73 PRO CA C 63.6019 0.10 1 338 73 73 PRO CB C 32.0580 0.10 1 339 74 74 LEU H H 8.1541 0.01 1 340 74 74 LEU HA H 3.9105 0.01 1 341 74 74 LEU CA C 54.8450 0.10 1 342 74 74 LEU CB C 42.4260 0.10 1 343 74 74 LEU N N 121.2263 0.20 1 344 75 75 ALA H H 7.9429 0.01 1 345 75 75 ALA HA H 4.3449 0.01 1 346 75 75 ALA CA C 50.5819 0.10 1 347 75 75 ALA CB C 18.3303 0.10 1 348 75 75 ALA N N 125.7270 0.20 1 349 76 76 PRO HA H 4.5260 0.01 1 350 76 76 PRO C C 174.3297 0.10 1 351 76 76 PRO CA C 63.2029 0.10 1 352 76 76 PRO CB C 31.9587 0.10 1 353 77 77 ARG H H 8.3161 0.01 1 354 77 77 ARG HA H 4.5631 0.01 1 355 77 77 ARG CA C 56.1550 0.10 1 356 77 77 ARG CB C 31.0359 0.10 1 357 77 77 ARG N N 121.6054 0.20 1 358 78 78 ARG H H 8.3494 0.01 1 359 78 78 ARG HA H 4.5975 0.01 1 360 78 78 ARG CA C 56.1947 0.10 1 361 78 78 ARG CB C 30.8055 0.10 1 362 78 78 ARG N N 123.6549 0.20 1 363 79 79 ARG H H 8.2678 0.01 1 364 79 79 ARG HA H 4.5938 0.01 1 365 79 79 ARG CA C 56.4120 0.10 1 366 79 79 ARG CB C 30.9455 0.10 1 367 79 79 ARG N N 122.8272 0.20 1 368 80 80 ARG H H 7.9021 0.01 1 369 80 80 ARG HA H 4.3372 0.01 1 370 80 80 ARG CA C 57.6977 0.10 1 371 80 80 ARG CB C 30.6000 0.10 1 372 80 80 ARG N N 127.8710 0.20 1 stop_ save_