data_19426 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for a peptide encompassing the first 61 residues of the Kv1.4 channel ; _BMRB_accession_number 19426 _BMRB_flat_file_name bmr19426.str _Entry_type original _Submission_date 2013-08-14 _Accession_date 2013-08-18 _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 Ohlenschlager Oliver . . 2 Heinemann Stefan H. . 3 Goradia Nishit . . 4 Sahoo Nirakar . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 271 "13C chemical shifts" 210 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5236 'Entry containing 1H and 15N shifts of an elongated sequence solved at different pH' stop_ _Original_release_date 2014-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Heme impairs the ball-and-chain inactivation of potassium channels.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24082096 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahoo Nirakar . . 2 Goradia Nishit . . 3 Ohlenschlager Oliver . . 4 Schonherr Roland . . 5 Friedrich Manfred . . 6 Plass Winfried . . 7 Kappl Reinhard . . 8 Hoshi Toshinori . . 9 Heinemann Stefan H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E4036 _Page_last E4044 _Year 2013 _Details . loop_ _Keyword heme NMR 'N-type inactivation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name kv14_pep61 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label kv14_pep61 $kv14_pep61 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_kv14_pep61 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common kv14_pep61 _Molecular_mass 6076.6 _Mol_thiol_state 'all free' loop_ _Biological_function 'determining the rate of inactivation of the channel' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; GAMEVAMVSAESSGCNSHMP YGYAAQARARERERLAHSRA AAAAAVAAATAAVEGTGGSG GGP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLU 5 5 VAL 6 6 ALA 7 7 MET 8 8 VAL 9 9 SER 10 10 ALA 11 11 GLU 12 12 SER 13 13 SER 14 14 GLY 15 15 CYS 16 16 ASN 17 17 SER 18 18 HIS 19 19 MET 20 20 PRO 21 21 TYR 22 22 GLY 23 23 TYR 24 24 ALA 25 25 ALA 26 26 GLN 27 27 ALA 28 28 ARG 29 29 ALA 30 30 ARG 31 31 GLU 32 32 ARG 33 33 GLU 34 34 ARG 35 35 LEU 36 36 ALA 37 37 HIS 38 38 SER 39 39 ARG 40 40 ALA 41 41 ALA 42 42 ALA 43 43 ALA 44 44 ALA 45 45 ALA 46 46 VAL 47 47 ALA 48 48 ALA 49 49 ALA 50 50 THR 51 51 ALA 52 52 ALA 53 53 VAL 54 54 GLU 55 55 GLY 56 56 THR 57 57 GLY 58 58 GLY 59 59 SER 60 60 GLY 61 61 GLY 62 62 GLY 63 63 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 1KN7 "Solution Structure Of The Tandem Inactivation Domain (Residues 1-75) Of Potassium Channel Rck4 (Kv1.4)" 96.83 78 100.00 100.00 3.93e-31 PDB 1ZTO "Inactivation Gate Of Potassium Channel Rck4, Nmr, 8 Structures" 57.14 37 100.00 100.00 6.99e-16 DBJ BAC29309 "unnamed protein product [Mus musculus]" 96.83 654 100.00 100.00 5.44e-29 EMBL CAA34133 "unnamed protein product [Rattus rattus]" 96.83 655 100.00 100.00 4.75e-29 EMBL CAA40349 "potassium channel [Bos taurus]" 93.65 660 98.31 98.31 8.44e-26 EMBL CAH89891 "hypothetical protein [Pongo abelii]" 95.24 653 98.33 100.00 3.26e-27 GB AAA36140 "potassium channel [Homo sapiens]" 95.24 653 98.33 100.00 3.20e-27 GB AAA41469 "potassium channel protein [Rattus norvegicus]" 96.83 654 98.36 98.36 1.43e-28 GB AAA61275 "voltage-gated potassium channel [Homo sapiens]" 95.24 653 98.33 100.00 3.20e-27 GB AAB60261 "Kv1.4 ventricular voltage-gated potassium channel [Mustela putorius]" 95.24 654 98.33 100.00 3.48e-27 GB AAB60668 "voltage-gated potassium channel [Mus musculus]" 96.83 654 100.00 100.00 5.17e-29 REF NP_001124883 "potassium voltage-gated channel subfamily A member 4 [Pongo abelii]" 95.24 653 98.33 100.00 3.26e-27 REF NP_001185937 "potassium voltage-gated channel subfamily A member 4 [Oryctolagus cuniculus]" 95.24 653 98.33 100.00 3.23e-27 REF NP_002224 "potassium voltage-gated channel subfamily A member 4 [Homo sapiens]" 95.24 653 98.33 100.00 3.20e-27 REF NP_037103 "potassium voltage-gated channel subfamily A member 4 [Rattus norvegicus]" 96.83 654 98.36 98.36 1.43e-28 REF NP_067250 "potassium voltage-gated channel subfamily A member 4 [Mus musculus]" 96.83 654 100.00 100.00 5.44e-29 SP P15385 "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=RCK4; AltName: Full=RHK1; AltName: Full=RK3; " 96.83 655 100.00 100.00 4.75e-29 SP P22459 "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=HPCN2; AltName: Full=Voltage-gated K(+) chann" 95.24 653 98.33 100.00 3.20e-27 SP Q05037 "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=BAK4; AltName: Full=Voltage-gated potassium c" 93.65 660 98.31 98.31 8.44e-26 SP Q28527 "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=FK1; AltName: Full=Voltage-gated potassium ch" 95.24 654 98.33 100.00 3.48e-27 SP Q61423 "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=Voltage-gated potassium channel subunit Kv1.4" 96.83 654 100.00 100.00 5.44e-29 TPG DAA21850 "TPA: potassium voltage-gated channel subfamily A member 4 [Bos taurus]" 95.24 661 98.33 98.33 1.80e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $kv14_pep61 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $kv14_pep61 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) pETM-41 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 $kv14_pep61 150 uM '[U-100% 15N]' H2O 90 % . D2O 10 % . 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 150 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 $kv14_pep61 150 uM '[U-100% 13C; U-100% 15N]' H2O 90 % . D2O 10 % . 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'chemical shift based modelling' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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 'ionic strength' 175 . mM pH 7.4 . pH pressure 1 . atm temperature 283 . 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' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name kv14_pep61 _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 ALA HA H 4.049 0.020 1 2 2 2 ALA HB H 1.142 0.020 1 3 2 2 ALA C C 177.859 0.250 1 4 2 2 ALA CA C 52.549 0.250 1 5 2 2 ALA CB C 19.024 0.250 1 6 3 3 MET H H 8.391 0.020 1 7 3 3 MET HA H 4.175 0.020 1 8 3 3 MET HB2 H 1.756 0.020 2 9 3 3 MET HB3 H 1.756 0.020 2 10 3 3 MET HE H 1.833 0.020 1 11 3 3 MET HG2 H 2.349 0.020 2 12 3 3 MET HG3 H 2.349 0.020 2 13 3 3 MET C C 176.116 0.250 1 14 3 3 MET CA C 55.463 0.250 1 15 3 3 MET CB C 32.409 0.250 1 16 3 3 MET CE C 16.676 0.250 1 17 3 3 MET CG C 31.702 0.250 1 18 3 3 MET N N 119.469 0.200 1 19 4 4 GLU H H 8.260 0.020 1 20 4 4 GLU HA H 4.025 0.020 1 21 4 4 GLU HB2 H 1.814 0.020 2 22 4 4 GLU HB3 H 1.814 0.020 2 23 4 4 GLU HG2 H 2.006 0.020 2 24 4 4 GLU HG3 H 2.006 0.020 2 25 4 4 GLU C C 176.340 0.250 1 26 4 4 GLU CA C 56.674 0.250 1 27 4 4 GLU CB C 29.854 0.250 1 28 4 4 GLU CG C 36.099 0.250 1 29 4 4 GLU N N 122.663 0.200 1 30 5 5 VAL H H 8.042 0.020 1 31 5 5 VAL HA H 3.793 0.020 1 32 5 5 VAL HB H 1.811 0.020 1 33 5 5 VAL HG1 H 0.685 0.020 2 34 5 5 VAL HG2 H 0.684 0.020 2 35 5 5 VAL C C 175.724 0.250 1 36 5 5 VAL CA C 62.186 0.250 1 37 5 5 VAL CB C 32.604 0.250 1 38 5 5 VAL CG1 C 20.444 0.250 1 39 5 5 VAL CG2 C 20.870 0.250 1 40 5 5 VAL N N 121.679 0.200 1 41 6 6 ALA H H 8.205 0.020 1 42 6 6 ALA HA H 4.041 0.020 1 43 6 6 ALA HB H 1.120 0.020 1 44 6 6 ALA C C 177.503 0.250 1 45 6 6 ALA CA C 52.259 0.250 1 46 6 6 ALA CB C 18.892 0.250 1 47 6 6 ALA N N 127.522 0.200 1 48 7 7 MET H H 8.191 0.020 1 49 7 7 MET HA H 4.190 0.020 1 50 7 7 MET HB2 H 1.756 0.020 2 51 7 7 MET HB3 H 1.756 0.020 2 52 7 7 MET HE H 1.739 0.020 1 53 7 7 MET HG2 H 2.287 0.020 2 54 7 7 MET HG3 H 2.287 0.020 2 55 7 7 MET C C 176.101 0.250 1 56 7 7 MET CA C 55.377 0.250 1 57 7 7 MET CB C 32.764 0.250 1 58 7 7 MET CE C 16.764 0.250 1 59 7 7 MET CG C 31.709 0.250 1 60 7 7 MET N N 120.309 0.200 1 61 8 8 VAL H H 8.035 0.020 1 62 8 8 VAL HA H 3.828 0.020 1 63 8 8 VAL HB H 1.836 0.020 1 64 8 8 VAL HG1 H 0.722 0.020 2 65 8 8 VAL HG2 H 0.722 0.020 2 66 8 8 VAL C C 175.960 0.250 1 67 8 8 VAL CA C 62.279 0.250 1 68 8 8 VAL CB C 32.517 0.250 1 69 8 8 VAL CG1 C 20.748 0.250 1 70 8 8 VAL CG2 C 20.465 0.250 1 71 8 8 VAL N N 121.881 0.200 1 72 9 9 SER H H 8.292 0.020 1 73 9 9 SER HA H 4.194 0.020 1 74 9 9 SER HB2 H 3.635 0.020 2 75 9 9 SER HB3 H 3.635 0.020 2 76 9 9 SER C C 174.315 0.250 1 77 9 9 SER CA C 57.917 0.250 1 78 9 9 SER CB C 63.720 0.250 1 79 9 9 SER N N 119.841 0.200 1 80 10 10 ALA H H 8.364 0.020 1 81 10 10 ALA HA H 4.054 0.020 1 82 10 10 ALA HB H 1.118 0.020 1 83 10 10 ALA C C 177.911 0.250 1 84 10 10 ALA CA C 52.741 0.250 1 85 10 10 ALA CB C 18.867 0.250 1 86 10 10 ALA N N 126.536 0.200 1 87 11 11 GLU H H 8.269 0.020 1 88 11 11 GLU HA H 4.013 0.020 1 89 11 11 GLU HB2 H 1.706 0.020 2 90 11 11 GLU HB3 H 1.706 0.020 2 91 11 11 GLU HG2 H 2.108 0.020 2 92 11 11 GLU HG3 H 2.108 0.020 2 93 11 11 GLU CA C 56.843 0.250 1 94 11 11 GLU CB C 29.923 0.250 1 95 11 11 GLU CG C 36.042 0.250 1 96 11 11 GLU N N 119.545 0.200 1 97 12 12 SER H H 8.100 0.020 1 98 12 12 SER HA H 4.106 0.020 1 99 12 12 SER HB2 H 3.634 0.020 2 100 12 12 SER HB3 H 3.634 0.020 2 101 12 12 SER C C 174.612 0.250 1 102 12 12 SER CA C 58.666 0.250 1 103 12 12 SER CB C 63.541 0.250 1 104 12 12 SER N N 116.113 0.200 1 105 13 13 SER H H 8.208 0.020 1 106 13 13 SER HA H 4.212 0.020 1 107 13 13 SER HB2 H 3.676 0.020 2 108 13 13 SER HB3 H 3.676 0.020 2 109 13 13 SER C C 174.941 0.250 1 110 13 13 SER CA C 58.529 0.250 1 111 13 13 SER CB C 63.589 0.250 1 112 13 13 SER N N 117.707 0.200 1 113 14 14 GLY H H 8.282 0.020 1 114 14 14 GLY HA2 H 3.777 0.020 2 115 14 14 GLY HA3 H 3.777 0.020 2 116 14 14 GLY CA C 45.200 0.250 1 117 14 14 GLY N N 110.666 0.200 1 118 15 15 CYS HA H 4.443 0.020 1 119 15 15 CYS HB2 H 2.153 0.020 2 120 15 15 CYS HB3 H 2.078 0.020 2 121 15 15 CYS CA C 52.907 0.250 1 122 15 15 CYS CB C 31.671 0.250 1 123 16 16 ASN HA H 4.527 0.020 1 124 16 16 ASN HB2 H 2.598 0.020 2 125 16 16 ASN HB3 H 2.530 0.020 2 126 16 16 ASN C C 175.116 0.250 1 127 16 16 ASN CA C 53.170 0.250 1 128 16 16 ASN CB C 38.578 0.250 1 129 17 17 SER H H 8.049 0.020 1 130 17 17 SER HA H 4.208 0.020 1 131 17 17 SER HB2 H 3.586 0.020 2 132 17 17 SER HB3 H 3.586 0.020 2 133 17 17 SER C C 175.748 0.250 1 134 17 17 SER CA C 58.789 0.250 1 135 17 17 SER CB C 63.395 0.250 1 136 17 17 SER N N 115.744 0.200 1 137 18 18 HIS H H 8.363 0.020 1 138 18 18 HIS HA H 4.358 0.020 1 139 18 18 HIS HB2 H 2.814 0.020 2 140 18 18 HIS HB3 H 2.846 0.020 2 141 18 18 HIS C C 173.953 0.250 1 142 18 18 HIS CA C 56.054 0.250 1 143 18 18 HIS CB C 30.328 0.250 1 144 18 18 HIS N N 120.366 0.200 1 145 19 19 MET HA H 3.877 0.020 1 146 19 19 MET HB2 H 1.795 0.020 2 147 19 19 MET HB3 H 1.795 0.020 2 148 19 19 MET HE H 1.784 0.020 1 149 19 19 MET HG2 H 2.295 0.020 2 150 19 19 MET HG3 H 2.295 0.020 2 151 19 19 MET CA C 62.090 0.250 1 152 19 19 MET CB C 32.221 0.250 1 153 19 19 MET CE C 17.001 0.250 1 154 19 19 MET CG C 30.969 0.250 1 155 20 20 PRO HA H 4.109 0.020 1 156 20 20 PRO HB2 H 1.980 0.020 2 157 20 20 PRO HB3 H 1.515 0.020 2 158 20 20 PRO HD2 H 3.339 0.020 2 159 20 20 PRO HD3 H 3.320 0.020 2 160 20 20 PRO HG2 H 1.699 0.020 2 161 20 20 PRO HG3 H 1.699 0.020 2 162 20 20 PRO C C 176.351 0.250 1 163 20 20 PRO CA C 63.007 0.250 1 164 20 20 PRO CB C 31.721 0.010 1 165 20 20 PRO CD C 49.203 0.002 1 166 20 20 PRO CG C 27.211 0.250 1 167 21 21 TYR H H 8.203 0.020 1 168 21 21 TYR HA H 4.231 0.020 1 169 21 21 TYR HB2 H 2.806 0.020 2 170 21 21 TYR HB3 H 2.806 0.020 2 171 21 21 TYR C C 176.672 0.250 1 172 21 21 TYR CA C 58.425 0.250 1 173 21 21 TYR CB C 38.196 0.250 1 174 21 21 TYR N N 120.596 0.200 1 175 22 22 GLY H H 8.178 0.020 1 176 22 22 GLY HA2 H 3.757 0.020 2 177 22 22 GLY HA3 H 3.757 0.020 2 178 22 22 GLY C C 174.324 0.250 1 179 22 22 GLY CA C 45.023 0.250 1 180 22 22 GLY N N 111.394 0.200 1 181 23 23 TYR H H 7.889 0.020 1 182 23 23 TYR HA H 4.016 0.020 1 183 23 23 TYR HB2 H 2.762 0.020 2 184 23 23 TYR HB3 H 2.762 0.020 2 185 23 23 TYR C C 177.107 0.250 1 186 23 23 TYR CA C 60.084 0.250 1 187 23 23 TYR CB C 38.232 0.250 1 188 23 23 TYR N N 120.758 0.200 1 189 24 24 ALA H H 8.267 0.020 1 190 24 24 ALA HA H 4.001 0.020 1 191 24 24 ALA HB H 1.230 0.020 1 192 24 24 ALA C C 179.211 0.250 1 193 24 24 ALA CA C 54.122 0.250 1 194 24 24 ALA CB C 17.887 0.250 1 195 24 24 ALA N N 123.775 0.200 1 196 25 25 ALA H H 7.973 0.020 1 197 25 25 ALA HA H 3.809 0.020 1 198 25 25 ALA HB H 1.143 0.020 1 199 25 25 ALA C C 180.193 0.250 1 200 25 25 ALA CA C 54.354 0.250 1 201 25 25 ALA CB C 18.024 0.250 1 202 25 25 ALA N N 121.642 0.200 1 203 26 26 GLN H H 7.936 0.020 1 204 26 26 GLN HA H 3.878 0.020 1 205 26 26 GLN HB2 H 1.820 0.020 2 206 26 26 GLN HB3 H 1.820 0.020 2 207 26 26 GLN HG2 H 2.181 0.020 2 208 26 26 GLN HG3 H 2.097 0.020 2 209 26 26 GLN C C 177.591 0.250 1 210 26 26 GLN CA C 57.822 0.250 1 211 26 26 GLN CB C 28.128 0.250 1 212 26 26 GLN CG C 33.717 0.250 1 213 26 26 GLN N N 119.052 0.200 1 214 27 27 ALA H H 7.967 0.020 1 215 27 27 ALA HA H 3.815 0.020 1 216 27 27 ALA HB H 1.228 0.020 1 217 27 27 ALA C C 180.122 0.250 1 218 27 27 ALA CA C 54.584 0.250 1 219 27 27 ALA CB C 17.638 0.250 1 220 27 27 ALA N N 123.368 0.200 1 221 28 28 ARG H H 8.127 0.020 1 222 28 28 ARG HA H 3.865 0.020 1 223 28 28 ARG HB2 H 1.860 0.020 2 224 28 28 ARG HB3 H 1.860 0.020 2 225 28 28 ARG HD2 H 3.034 0.020 2 226 28 28 ARG HD3 H 3.034 0.020 2 227 28 28 ARG HG2 H 1.576 0.020 2 228 28 28 ARG HG3 H 1.576 0.020 2 229 28 28 ARG C C 178.411 0.250 1 230 28 28 ARG CA C 58.515 0.250 1 231 28 28 ARG CB C 29.363 0.250 1 232 28 28 ARG CD C 43.033 0.250 1 233 28 28 ARG CG C 27.354 0.250 1 234 28 28 ARG N N 118.504 0.200 1 235 29 29 ALA H H 7.786 0.020 1 236 29 29 ALA HA H 3.861 0.020 1 237 29 29 ALA HB H 1.143 0.020 1 238 29 29 ALA C C 179.807 0.250 1 239 29 29 ALA CA C 54.810 0.250 1 240 29 29 ALA CB C 17.756 0.250 1 241 29 29 ALA N N 123.037 0.200 1 242 30 30 ARG H H 7.992 0.020 1 243 30 30 ARG HA H 3.898 0.020 1 244 30 30 ARG HB2 H 1.766 0.020 2 245 30 30 ARG HB3 H 1.766 0.020 2 246 30 30 ARG HD2 H 3.002 0.020 2 247 30 30 ARG HD3 H 3.002 0.020 2 248 30 30 ARG HG2 H 1.540 0.020 2 249 30 30 ARG HG3 H 1.540 0.020 2 250 30 30 ARG C C 178.760 0.250 1 251 30 30 ARG CA C 58.570 0.250 1 252 30 30 ARG CB C 29.959 0.250 1 253 30 30 ARG CD C 43.100 0.250 1 254 30 30 ARG CG C 27.285 0.250 1 255 30 30 ARG N N 118.730 0.200 1 256 31 31 GLU H H 7.831 0.020 1 257 31 31 GLU HA H 3.958 0.020 1 258 31 31 GLU HB2 H 1.837 0.020 2 259 31 31 GLU HB3 H 1.837 0.020 2 260 31 31 GLU HG2 H 2.092 0.020 2 261 31 31 GLU HG3 H 2.092 0.020 2 262 31 31 GLU C C 177.994 0.250 1 263 31 31 GLU CA C 58.402 0.250 1 264 31 31 GLU CB C 29.156 0.250 1 265 31 31 GLU CG C 36.063 0.250 1 266 31 31 GLU N N 120.757 0.200 1 267 32 32 ARG H H 7.980 0.020 1 268 32 32 ARG HA H 4.082 0.020 1 269 32 32 ARG HB2 H 1.725 0.020 2 270 32 32 ARG HB3 H 1.725 0.020 2 271 32 32 ARG HD2 H 2.974 0.020 2 272 32 32 ARG HD3 H 2.974 0.020 2 273 32 32 ARG HG2 H 1.435 0.020 2 274 32 32 ARG HG3 H 1.435 0.020 2 275 32 32 ARG C C 179.118 0.250 1 276 32 32 ARG CA C 58.806 0.250 1 277 32 32 ARG CB C 29.935 0.250 1 278 32 32 ARG CD C 43.142 0.250 1 279 32 32 ARG CG C 27.357 0.250 1 280 32 32 ARG N N 120.977 0.200 1 281 33 33 GLU H H 7.880 0.020 1 282 33 33 GLU HA H 3.878 0.020 1 283 33 33 GLU HB2 H 1.883 0.020 2 284 33 33 GLU HB3 H 1.883 0.020 2 285 33 33 GLU HG2 H 2.092 0.020 2 286 33 33 GLU HG3 H 2.092 0.020 2 287 33 33 GLU C C 178.116 0.250 1 288 33 33 GLU CA C 58.543 0.250 1 289 33 33 GLU CB C 29.098 0.250 1 290 33 33 GLU CG C 35.290 0.250 1 291 33 33 GLU N N 120.244 0.200 1 292 34 34 ARG H H 7.942 0.020 1 293 34 34 ARG HA H 3.818 0.020 1 294 34 34 ARG HB2 H 1.612 0.020 2 295 34 34 ARG HB3 H 1.612 0.020 2 296 34 34 ARG HD2 H 2.952 0.020 2 297 34 34 ARG HD3 H 2.952 0.020 2 298 34 34 ARG HG2 H 1.392 0.020 2 299 34 34 ARG HG3 H 1.392 0.020 2 300 34 34 ARG C C 179.083 0.250 1 301 34 34 ARG CA C 59.141 0.250 1 302 34 34 ARG CB C 30.131 0.250 1 303 34 34 ARG CD C 43.167 0.250 1 304 34 34 ARG CG C 27.223 0.250 1 305 34 34 ARG N N 119.637 0.200 1 306 35 35 LEU H H 8.021 0.020 1 307 35 35 LEU HA H 3.955 0.020 1 308 35 35 LEU HB2 H 1.537 0.020 2 309 35 35 LEU HB3 H 1.363 0.020 2 310 35 35 LEU HD1 H 0.680 0.020 2 311 35 35 LEU HD2 H 0.645 0.020 2 312 35 35 LEU HG H 1.456 0.020 1 313 35 35 LEU C C 178.697 0.250 1 314 35 35 LEU CA C 56.853 0.250 1 315 35 35 LEU CB C 41.671 0.250 1 316 35 35 LEU CD1 C 24.566 0.250 1 317 35 35 LEU CD2 C 23.332 0.250 1 318 35 35 LEU CG C 26.750 0.250 1 319 35 35 LEU N N 120.834 0.200 1 320 36 36 ALA H H 7.829 0.020 1 321 36 36 ALA HA H 3.886 0.020 1 322 36 36 ALA HB H 1.223 0.020 1 323 36 36 ALA C C 180.188 0.250 1 324 36 36 ALA CA C 54.557 0.250 1 325 36 36 ALA CB C 17.769 0.250 1 326 36 36 ALA N N 122.372 0.200 1 327 37 37 HIS H H 7.930 0.020 1 328 37 37 HIS HA H 4.240 0.020 1 329 37 37 HIS HB2 H 2.986 0.020 2 330 37 37 HIS HB3 H 2.986 0.020 2 331 37 37 HIS CA C 58.549 0.250 1 332 37 37 HIS CB C 30.233 0.250 1 333 37 37 HIS N N 118.796 0.200 1 334 38 38 SER H H 8.156 0.020 1 335 38 38 SER HA H 4.028 0.020 1 336 38 38 SER HB2 H 3.786 0.020 2 337 38 38 SER HB3 H 3.786 0.020 2 338 38 38 SER C C 176.636 0.250 1 339 38 38 SER CA C 60.376 0.250 1 340 38 38 SER CB C 62.749 0.250 1 341 38 38 SER N N 116.478 0.200 1 342 39 39 ARG H H 8.250 0.020 1 343 39 39 ARG HA H 3.999 0.020 1 344 39 39 ARG HB2 H 1.593 0.020 2 345 39 39 ARG HB3 H 1.593 0.020 2 346 39 39 ARG HD2 H 2.899 0.020 2 347 39 39 ARG HD3 H 2.899 0.020 2 348 39 39 ARG HG2 H 1.364 0.020 2 349 39 39 ARG HG3 H 1.364 0.020 2 350 39 39 ARG C C 178.246 0.250 1 351 39 39 ARG CA C 58.383 0.250 1 352 39 39 ARG CB C 30.096 0.250 1 353 39 39 ARG CD C 43.090 0.250 1 354 39 39 ARG CG C 27.134 0.250 1 355 39 39 ARG N N 123.081 0.200 1 356 40 40 ALA H H 7.921 0.020 1 357 40 40 ALA HA H 3.993 0.020 1 358 40 40 ALA HB H 1.172 0.020 1 359 40 40 ALA C C 179.223 0.250 1 360 40 40 ALA CA C 54.058 0.250 1 361 40 40 ALA CB C 17.910 0.250 1 362 40 40 ALA N N 123.495 0.200 1 363 41 41 ALA H H 7.828 0.020 1 364 41 41 ALA HA H 3.996 0.020 1 365 41 41 ALA HB H 1.228 0.020 1 366 41 41 ALA C C 179.570 0.250 1 367 41 41 ALA CA C 53.794 0.250 1 368 41 41 ALA CB C 17.951 0.250 1 369 41 41 ALA N N 121.449 0.200 1 370 42 42 ALA H H 8.054 0.020 1 371 42 42 ALA HA H 3.917 0.020 1 372 42 42 ALA HB H 1.187 0.020 1 373 42 42 ALA C C 179.624 0.250 1 374 42 42 ALA CA C 53.962 0.250 1 375 42 42 ALA CB C 17.912 0.250 1 376 42 42 ALA N N 122.626 0.200 1 377 43 43 ALA H H 7.882 0.020 1 378 43 43 ALA HA H 4.021 0.020 1 379 43 43 ALA HB H 1.229 0.020 1 380 43 43 ALA C C 179.463 0.250 1 381 43 43 ALA CA C 53.852 0.250 1 382 43 43 ALA CB C 17.965 0.250 1 383 43 43 ALA N N 122.357 0.200 1 384 44 44 ALA H H 7.925 0.020 1 385 44 44 ALA HA H 3.990 0.020 1 386 44 44 ALA HB H 1.248 0.020 1 387 44 44 ALA C C 178.975 0.250 1 388 44 44 ALA CA C 53.622 0.250 1 389 44 44 ALA CB C 17.976 0.250 1 390 44 44 ALA N N 122.053 0.200 1 391 45 45 ALA H H 7.768 0.020 1 392 45 45 ALA HA H 3.965 0.020 1 393 45 45 ALA HB H 1.159 0.020 1 394 45 45 ALA C C 179.361 0.250 1 395 45 45 ALA CA C 53.656 0.250 1 396 45 45 ALA CB C 18.064 0.250 1 397 45 45 ALA N N 122.285 0.200 1 398 46 46 VAL H H 7.692 0.020 1 399 46 46 VAL HA H 3.686 0.020 1 400 46 46 VAL HB H 1.872 0.020 1 401 46 46 VAL HG1 H 0.785 0.020 2 402 46 46 VAL HG2 H 0.786 0.020 2 403 46 46 VAL C C 177.357 0.250 1 404 46 46 VAL CA C 64.038 0.250 1 405 46 46 VAL CB C 32.094 0.250 1 406 46 46 VAL CG1 C 21.186 0.250 1 407 46 46 VAL CG2 C 21.573 0.250 1 408 46 46 VAL N N 119.509 0.200 1 409 47 47 ALA H H 7.921 0.020 1 410 47 47 ALA HA H 3.962 0.020 1 411 47 47 ALA HB H 1.192 0.020 1 412 47 47 ALA C C 178.638 0.250 1 413 47 47 ALA CA C 53.538 0.250 1 414 47 47 ALA CB C 18.184 0.250 1 415 47 47 ALA N N 125.103 0.200 1 416 48 48 ALA H H 7.944 0.020 1 417 48 48 ALA HA H 3.995 0.020 1 418 48 48 ALA HB H 1.147 0.020 1 419 48 48 ALA C C 178.375 0.250 1 420 48 48 ALA CA C 53.177 0.250 1 421 48 48 ALA CB C 18.354 0.250 1 422 48 48 ALA N N 121.623 0.200 1 423 49 49 ALA H H 7.861 0.020 1 424 49 49 ALA HA H 4.022 0.020 1 425 49 49 ALA HB H 1.230 0.020 1 426 49 49 ALA C C 178.586 0.250 1 427 49 49 ALA CA C 53.117 0.250 1 428 49 49 ALA CB C 18.546 0.250 1 429 49 49 ALA N N 122.172 0.200 1 430 50 50 THR H H 7.875 0.020 1 431 50 50 THR HA H 3.977 0.020 1 432 50 50 THR HB H 3.987 0.020 1 433 50 50 THR HG2 H 0.981 0.020 1 434 50 50 THR C C 174.439 0.250 1 435 50 50 THR CA C 62.591 0.250 1 436 50 50 THR CB C 69.431 0.250 1 437 50 50 THR CG2 C 21.305 0.250 1 438 50 50 THR N N 113.375 0.200 1 439 51 51 ALA H H 7.923 0.020 1 440 51 51 ALA HA H 4.002 0.020 1 441 51 51 ALA HB H 1.154 0.020 1 442 51 51 ALA C C 177.587 0.250 1 443 51 51 ALA CA C 52.623 0.250 1 444 51 51 ALA CB C 18.752 0.250 1 445 51 51 ALA N N 125.739 0.200 1 446 52 52 ALA H H 7.967 0.020 1 447 52 52 ALA HA H 4.030 0.020 1 448 52 52 ALA HB H 1.157 0.020 1 449 52 52 ALA C C 177.871 0.250 1 450 52 52 ALA CA C 52.517 0.250 1 451 52 52 ALA CB C 18.707 0.250 1 452 52 52 ALA N N 122.775 0.200 1 453 53 53 VAL H H 7.862 0.020 1 454 53 53 VAL HA H 3.858 0.020 1 455 53 53 VAL HB H 1.857 0.020 1 456 53 53 VAL HG1 H 0.684 0.020 2 457 53 53 VAL HG2 H 0.684 0.020 2 458 53 53 VAL C C 176.388 0.250 1 459 53 53 VAL CA C 62.378 0.250 1 460 53 53 VAL CB C 32.427 0.250 1 461 53 53 VAL CG1 C 20.358 0.250 1 462 53 53 VAL CG2 C 20.982 0.250 1 463 53 53 VAL N N 119.167 0.200 1 464 54 54 GLU H H 8.337 0.020 1 465 54 54 GLU HA H 4.031 0.020 1 466 54 54 GLU HB2 H 1.646 0.020 2 467 54 54 GLU HB3 H 1.646 0.020 2 468 54 54 GLU HG2 H 2.044 0.020 2 469 54 54 GLU HG3 H 2.044 0.020 2 470 54 54 GLU C C 176.940 0.250 1 471 54 54 GLU CA C 56.742 0.250 1 472 54 54 GLU CB C 30.037 0.250 1 473 54 54 GLU CG C 35.973 0.250 1 474 54 54 GLU N N 124.460 0.200 1 475 55 55 GLY H H 8.308 0.020 1 476 55 55 GLY HA2 H 3.791 0.020 2 477 55 55 GLY HA3 H 3.791 0.020 2 478 55 55 GLY C C 174.464 0.250 1 479 55 55 GLY CA C 45.101 0.250 1 480 55 55 GLY N N 110.052 0.200 1 481 56 56 THR H H 8.027 0.020 1 482 56 56 THR HA H 4.144 0.020 1 483 56 56 THR HB H 4.075 0.020 1 484 56 56 THR HG2 H 0.952 0.020 1 485 56 56 THR C C 175.349 0.250 1 486 56 56 THR CA C 61.729 0.250 1 487 56 56 THR CB C 69.579 0.250 1 488 56 56 THR CG2 C 21.231 0.250 1 489 56 56 THR N N 112.650 0.200 1 490 57 57 GLY H H 8.432 0.020 1 491 57 57 GLY HA2 H 3.752 0.020 2 492 57 57 GLY HA3 H 3.752 0.020 2 493 57 57 GLY C C 174.505 0.250 1 494 57 57 GLY CA C 45.262 0.250 1 495 57 57 GLY N N 111.342 0.200 1 496 58 58 GLY H H 8.167 0.020 1 497 58 58 GLY HA2 H 3.748 0.020 2 498 58 58 GLY HA3 H 3.748 0.020 2 499 58 58 GLY C C 174.323 0.250 1 500 58 58 GLY CA C 44.939 0.250 1 501 58 58 GLY N N 108.789 0.200 1 502 59 59 SER H H 8.264 0.020 1 503 59 59 SER HA H 4.243 0.020 1 504 59 59 SER HB2 H 3.554 0.020 2 505 59 59 SER HB3 H 3.554 0.020 2 506 59 59 SER C C 175.179 0.250 1 507 59 59 SER CA C 58.252 0.250 1 508 59 59 SER CB C 63.347 0.250 1 509 59 59 SER N N 115.754 0.200 1 510 60 60 GLY H H 8.429 0.020 1 511 60 60 GLY HA2 H 3.749 0.020 2 512 60 60 GLY HA3 H 3.749 0.020 2 513 60 60 GLY C C 174.571 0.250 1 514 60 60 GLY CA C 44.925 0.250 1 515 60 60 GLY N N 111.055 0.200 1 516 61 61 GLY H H 8.193 0.020 1 517 61 61 GLY HA2 H 3.746 0.020 2 518 61 61 GLY HA3 H 3.746 0.020 2 519 61 61 GLY C C 174.141 0.250 1 520 61 61 GLY CA C 45.250 0.250 1 521 61 61 GLY N N 108.913 0.200 1 522 62 62 GLY H H 8.024 0.020 1 523 62 62 GLY HA2 H 3.783 0.020 2 524 62 62 GLY HA3 H 3.913 0.020 2 525 62 62 GLY CA C 44.157 0.250 1 526 62 62 GLY N N 109.526 0.200 1 527 63 63 PRO HA H 4.095 0.020 1 528 63 63 PRO HB2 H 1.951 0.020 2 529 63 63 PRO HB3 H 1.593 0.020 2 530 63 63 PRO HD2 H 3.443 0.020 2 531 63 63 PRO HD3 H 3.248 0.020 2 532 63 63 PRO HG2 H 1.662 0.020 2 533 63 63 PRO HG3 H 1.662 0.020 2 534 63 63 PRO CA C 60.479 0.250 1 535 63 63 PRO CB C 31.924 0.250 1 536 63 63 PRO CD C 50.332 0.250 1 537 63 63 PRO CG C 27.216 0.250 1 stop_ save_