data_19708 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Voltage Sensor Domain of human KCNQ1 (VSD-Q1) ; _BMRB_accession_number 19708 _BMRB_flat_file_name bmr19708.str _Entry_type original _Submission_date 2013-12-26 _Accession_date 2013-12-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The Backbone Assignments of VSD-Q1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peng Dungeng . . 2 Law Cheryl . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 278 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Purification and Structural Study of the Voltage-Sensor Domain of the Human KCNQ1 Potassium Ion Channel.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24606221 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peng Dungeng . . 2 Kim Ji-Hun . . 3 Kroncke Brett M. . 4 Law Cheryl L. . 5 Xia Yan . . 6 Droege Kristin D. . 7 'Van Horn' Wade D. . 8 Vanoye Carlos G. . 9 Sanders Charles R. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2032 _Page_last 2042 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VSD-Q1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Voltage Sensor Domain' $VSD-Q1 stop_ _System_molecular_weight 17473 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VSD-Q1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VSD-Q1 _Molecular_mass 17473 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; MGHHHHHHGVLARTHVQGRV YNFLERPTGWKCFVYHFAVF LIVLVCLIFSVLSTIEQYAA LATGTLFWMEIVLVVFFGTE YVVRLWSAGCRSKYVGLWGR LRFARKPISIIDLIVVVASM VVLCVGSKGQVFATSAIRGI RFLQILRMLHVDR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 MET 2 -7 GLY 3 -6 HIS 4 -5 HIS 5 -4 HIS 6 -3 HIS 7 -2 HIS 8 -1 HIS 9 0 GLY 10 1 VAL 11 2 LEU 12 3 ALA 13 4 ARG 14 5 THR 15 6 HIS 16 7 VAL 17 8 GLN 18 9 GLY 19 10 ARG 20 11 VAL 21 12 TYR 22 13 ASN 23 14 PHE 24 15 LEU 25 16 GLU 26 17 ARG 27 18 PRO 28 19 THR 29 20 GLY 30 21 TRP 31 22 LYS 32 23 CYS 33 24 PHE 34 25 VAL 35 26 TYR 36 27 HIS 37 28 PHE 38 29 ALA 39 30 VAL 40 31 PHE 41 32 LEU 42 33 ILE 43 34 VAL 44 35 LEU 45 36 VAL 46 37 CYS 47 38 LEU 48 39 ILE 49 40 PHE 50 41 SER 51 42 VAL 52 43 LEU 53 44 SER 54 45 THR 55 46 ILE 56 47 GLU 57 48 GLN 58 49 TYR 59 50 ALA 60 51 ALA 61 52 LEU 62 53 ALA 63 54 THR 64 55 GLY 65 56 THR 66 57 LEU 67 58 PHE 68 59 TRP 69 60 MET 70 61 GLU 71 62 ILE 72 63 VAL 73 64 LEU 74 65 VAL 75 66 VAL 76 67 PHE 77 68 PHE 78 69 GLY 79 70 THR 80 71 GLU 81 72 TYR 82 73 VAL 83 74 VAL 84 75 ARG 85 76 LEU 86 77 TRP 87 78 SER 88 79 ALA 89 80 GLY 90 81 CYS 91 82 ARG 92 83 SER 93 84 LYS 94 85 TYR 95 86 VAL 96 87 GLY 97 88 LEU 98 89 TRP 99 90 GLY 100 91 ARG 101 92 LEU 102 93 ARG 103 94 PHE 104 95 ALA 105 96 ARG 106 97 LYS 107 98 PRO 108 99 ILE 109 100 SER 110 101 ILE 111 102 ILE 112 103 ASP 113 104 LEU 114 105 ILE 115 106 VAL 116 107 VAL 117 108 VAL 118 109 ALA 119 110 SER 120 111 MET 121 112 VAL 122 113 VAL 123 114 LEU 124 115 CYS 125 116 VAL 126 117 GLY 127 118 SER 128 119 LYS 129 120 GLY 130 121 GLN 131 122 VAL 132 123 PHE 133 124 ALA 134 125 THR 135 126 SER 136 127 ALA 137 128 ILE 138 129 ARG 139 130 GLY 140 131 ILE 141 132 ARG 142 133 PHE 143 134 LEU 144 135 GLN 145 136 ILE 146 137 LEU 147 138 ARG 148 139 MET 149 140 LEU 150 141 HIS 151 142 VAL 152 143 ASP 153 144 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BAA34738 "KVLQT1 isoform2 [Homo sapiens]" 74.51 549 100.00 100.00 6.59e-68 DBJ BAC15571 "Q1-type potassium channel spliced variant [Mus musculus]" 94.12 440 97.22 99.31 2.65e-92 DBJ BAE32460 "unnamed protein product [Mus musculus]" 94.12 668 97.22 99.31 3.56e-95 DBJ BAF83307 "unnamed protein product [Homo sapiens]" 74.51 549 100.00 100.00 6.59e-68 DBJ BAG73570 "potassium voltage-gated channel, KQT-like subfamily, member 1 [synthetic construct]" 94.12 676 100.00 100.00 2.58e-92 EMBL CAB38863 "KvLQT-1 potassium channel [Rattus norvegicus]" 94.12 669 97.22 99.31 3.20e-95 EMBL CAB44649 "KvLQT1 [Homo sapiens]" 94.12 676 99.31 99.31 5.81e-91 EMBL CAB44650 "KvLQT1 [Homo sapiens]" 74.51 549 99.12 99.12 9.55e-67 GB AAB36518 "potassium channel subunit [Mus musculus]" 94.12 604 97.22 99.31 1.39e-91 GB AAC05498 "potassium channel [Cavia porcellus]" 58.82 99 97.78 98.89 6.27e-53 GB AAC05705 "slow delayed rectifier channel subunit [Homo sapiens]" 74.51 548 100.00 100.00 5.94e-68 GB AAC51776 "kidney and cardiac voltage dependent K+ channel [Homo sapiens]" 94.12 676 100.00 100.00 2.58e-92 GB AAC51781 "voltage gated potassium channel [Homo sapiens]" 91.50 581 98.57 98.57 1.05e-87 REF NP_000209 "potassium voltage-gated channel subfamily KQT member 1 isoform 1 [Homo sapiens]" 94.12 676 100.00 100.00 2.58e-92 REF NP_001166292 "potassium voltage-gated channel subfamily KQT member 1 [Cavia porcellus]" 94.12 671 97.22 99.31 6.73e-91 REF NP_001192370 "potassium voltage-gated channel subfamily KQT member 1 [Bos taurus]" 94.12 670 97.22 99.31 3.68e-95 REF NP_032460 "potassium voltage-gated channel subfamily KQT member 1 [Mus musculus]" 94.12 668 97.22 99.31 3.56e-95 REF NP_114462 "potassium voltage-gated channel subfamily KQT member 1 [Rattus norvegicus]" 94.12 669 97.22 99.31 3.20e-95 SP O70344 "RecName: Full=Potassium voltage-gated channel subfamily KQT member 1; AltName: Full=IKs producing slow voltage-gated potassium " 58.82 169 97.78 98.89 1.69e-52 SP P51787 "RecName: Full=Potassium voltage-gated channel subfamily KQT member 1; AltName: Full=IKs producing slow voltage-gated potassium " 94.12 676 100.00 100.00 2.58e-92 SP P97414 "RecName: Full=Potassium voltage-gated channel subfamily KQT member 1; AltName: Full=IKs producing slow voltage-gated potassium " 94.12 668 97.22 99.31 3.56e-95 SP Q9MYS6 "RecName: Full=Potassium voltage-gated channel subfamily KQT member 1; AltName: Full=IKs producing slow voltage-gated potassium " 60.13 155 100.00 100.00 2.53e-55 SP Q9Z0N7 "RecName: Full=Potassium voltage-gated channel subfamily KQT member 1; AltName: Full=IKs producing slow voltage-gated potassium " 94.12 669 97.22 99.31 3.20e-95 TPG DAA13511 "TPA: potassium voltage-gated channel, subfamily Q, member 1-like [Bos taurus]" 74.51 553 98.25 99.12 3.45e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant $VSD-Q1 'E. coli' 562 Bacteria . Escherichia coli C43(DE3) Rosetta/C43(DE3) stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $VSD-Q1 'recombinant technology' . Escherichia coli C43(DE3) Rosetta/C43(DE3) pET16b 'Rosetta/C43(DE3) is a modified C43(DE3) strain containing the pRARE plasmid encoding rare codon tRNA for arginine, glycine, isoleucine, leucine, and proline.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 13C-15N specific labeled sample was grown in M9 culture with 70% D2O. After purification, the sample was exchanged into 50 mM MES buffer (pH5.50) with additional 10% D2O, 0.5 mM EDTA and 2 mM TCEP. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VSD-Q1 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'MES buffer' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'U-15N VSD-Q1 was grown in normal M9 and purified into MES buffer with additional 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling VSD-Q1 0.5 mM '[U-100% 15N]' 'MES buffer' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details http://www.cgl.ucsf.edu/home/sparky/ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryo-probe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'NMR sample was adjusted to 0.5 mM protein/60 mM LPPG. The NMR experiments were preformed at 323K on either 800 or 900 MHz Bruker Spectrometer.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.50 . pH pressure 1 . atm temperature 323 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HNCO' 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 'Voltage Sensor Domain' _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 10 VAL H H 8.19 0.01 1 2 1 10 VAL C C 176.56 0.1 1 3 1 10 VAL CA C 63.65 0.1 1 4 1 10 VAL N N 119.46 0.1 1 5 2 11 LEU H H 8.26 0.01 1 6 2 11 LEU C C 177.66 0.1 1 7 2 11 LEU CA C 55.78 0.1 1 8 2 11 LEU N N 121.32 0.1 1 9 3 12 ALA H H 8.01 0.01 1 10 3 12 ALA C C 178.46 0.1 1 11 3 12 ALA CA C 53.05 0.1 1 12 3 12 ALA N N 122.55 0.1 1 13 4 13 ARG H H 8.12 0.01 1 14 4 13 ARG C C 176.66 0.1 1 15 4 13 ARG CA C 56.68 0.1 1 16 4 13 ARG N N 117.96 0.1 1 17 5 14 THR H H 7.79 0.01 1 18 5 14 THR C C 174.76 0.1 1 19 5 14 THR CA C 62.51 0.1 1 20 5 14 THR N N 111.55 0.1 1 21 6 15 HIS H H 8.27 0.01 1 22 6 15 HIS C C 175.26 0.1 1 23 6 15 HIS CA C 55.72 0.1 1 24 6 15 HIS N N 118.69 0.1 1 25 7 16 VAL H H 8.11 0.01 1 26 7 16 VAL C C 176.16 0.1 1 27 7 16 VAL CA C 63.49 0.1 1 28 7 16 VAL N N 118.92 0.1 1 29 8 17 GLN H H 8.62 0.01 1 30 8 17 GLN C C 176.96 0.1 1 31 8 17 GLN CA C 57.97 0.1 1 32 8 17 GLN N N 121.63 0.1 1 33 9 18 GLY H H 8.07 0.01 1 34 9 18 GLY C C 175.56 0.1 1 35 9 18 GLY CA C 46.32 0.1 1 36 9 18 GLY N N 108.27 0.1 1 37 10 19 ARG H H 8.07 0.01 1 38 10 19 ARG C C 178.26 0.1 1 39 10 19 ARG CA C 57.55 0.1 1 40 10 19 ARG N N 120.65 0.1 1 41 11 20 VAL H H 8.07 0.01 1 42 11 20 VAL C C 175.26 0.1 1 43 11 20 VAL CA C 65.31 0.1 1 44 11 20 VAL N N 118.84 0.1 1 45 12 21 TYR H H 8.07 0.01 1 46 12 21 TYR C C 176.96 0.1 1 47 12 21 TYR CA C 60.34 0.1 1 48 12 21 TYR N N 119.8 0.1 1 49 13 22 ASN H H 8.15 0.01 1 50 13 22 ASN C C 177.26 0.1 1 51 13 22 ASN CA C 55.53 0.1 1 52 13 22 ASN N N 116.72 0.1 1 53 14 23 PHE H H 7.87 0.01 1 54 14 23 PHE C C 176.56 0.1 1 55 14 23 PHE CA C 60.08 0.1 1 56 14 23 PHE N N 119.38 0.1 1 57 15 24 LEU H H 7.9 0.01 1 58 15 24 LEU C C 177.16 0.1 1 59 15 24 LEU CA C 55.97 0.1 1 60 15 24 LEU N N 117.76 0.1 1 61 16 25 GLU H H 7.61 0.01 1 62 16 25 GLU C C 176.06 0.1 1 63 16 25 GLU CA C 56.19 0.1 1 64 16 25 GLU N N 115.68 0.1 1 65 17 26 ARG H H 7.58 0.01 1 66 17 26 ARG C C 173.4 0.1 1 67 17 26 ARG CA C 54.01 0.1 1 68 17 26 ARG N N 119.78 0.1 1 69 18 27 PRO C C 174.4 0.1 1 70 18 27 PRO CA C 60.99 0.1 1 71 19 28 THR H H 7.79 0.01 1 72 19 28 THR C C 175.66 0.1 1 73 19 28 THR CA C 62.16 0.1 1 74 19 28 THR N N 112.73 0.1 1 75 20 29 GLY H H 8.18 0.01 1 76 20 29 GLY C C 175.76 0.1 1 77 20 29 GLY CA C 46.18 0.1 1 78 20 29 GLY N N 110.71 0.1 1 79 21 30 TRP H H 8.18 0.01 1 80 21 30 TRP C C 177.66 0.1 1 81 21 30 TRP CA C 59.02 0.1 1 82 21 30 TRP N N 121.06 0.1 1 83 22 31 LYS H H 7.73 0.01 1 84 22 31 LYS C C 177.86 0.1 1 85 22 31 LYS CA C 60.25 0.1 1 86 22 31 LYS N N 121.5 0.1 1 87 23 32 CYS H H 7.92 0.01 1 88 23 32 CYS C C 177.26 0.1 1 89 23 32 CYS CA C 61.56 0.1 1 90 23 32 CYS N N 117.3 0.1 1 91 24 33 PHE H H 7.78 0.01 1 92 24 33 PHE C C 177.46 0.1 1 93 24 33 PHE CA C 58.13 0.1 1 94 24 33 PHE N N 119.23 0.1 1 95 25 34 VAL H H 8.33 0.01 1 96 25 34 VAL C C 177.26 0.1 1 97 25 34 VAL CA C 66.6 0.1 1 98 25 34 VAL N N 120.1 0.1 1 99 26 35 TYR H H 8.32 0.01 1 100 26 35 TYR C C 177.16 0.1 1 101 26 35 TYR CA C 60.98 0.1 1 102 26 35 TYR N N 119.3 0.1 1 103 27 36 HIS H H 8.07 0.01 1 104 27 36 HIS C C 176.96 0.1 1 105 27 36 HIS CA C 58.78 0.1 1 106 27 36 HIS N N 115.03 0.1 1 107 28 37 PHE H H 8.08 0.01 1 108 28 37 PHE C C 176.36 0.1 1 109 28 37 PHE CA C 60.32 0.1 1 110 28 37 PHE N N 119.75 0.1 1 111 29 38 ALA H H 8.48 0.01 1 112 29 38 ALA C C 178.86 0.1 1 113 29 38 ALA CA C 55.48 0.1 1 114 29 38 ALA N N 121.36 0.1 1 115 30 39 VAL H H 7.81 0.01 1 116 30 39 VAL C C 177.76 0.1 1 117 30 39 VAL CA C 66.2 0.1 1 118 30 39 VAL N N 115.1 0.1 1 119 31 40 PHE H H 7.74 0.01 1 120 31 40 PHE C C 176.96 0.1 1 121 31 40 PHE CA C 60.46 0.1 1 122 31 40 PHE N N 119.49 0.1 1 123 33 42 ILE H H 7.63 0.01 1 124 33 42 ILE C C 177.86 0.1 1 125 33 42 ILE CA C 64.91 0.1 1 126 33 42 ILE N N 118.3 0.1 1 127 34 43 VAL H H 8.49 0.01 1 128 34 43 VAL C C 178.06 0.1 1 129 34 43 VAL CA C 64.21 0.1 1 130 34 43 VAL N N 118.7 0.1 1 131 35 44 LEU H H 7.87 0.01 1 132 35 44 LEU C C 178.86 0.1 1 133 35 44 LEU CA C 57.15 0.1 1 134 35 44 LEU N N 119.1 0.1 1 135 36 45 VAL H H 8.53 0.01 1 136 36 45 VAL C C 177.86 0.1 1 137 36 45 VAL CA C 67.02 0.1 1 138 36 45 VAL N N 118.61 0.1 1 139 37 46 CYS H H 8.25 0.01 1 140 37 46 CYS C C 178.06 0.1 1 141 37 46 CYS CA C 64.01 0.1 1 142 37 46 CYS N N 118.1 0.1 1 143 38 47 LEU H H 7.78 0.01 1 144 38 47 LEU C C 178.26 0.1 1 145 38 47 LEU CA C 57.74 0.1 1 146 38 47 LEU N N 119.6 0.1 1 147 39 48 ILE H H 8.14 0.01 1 148 39 48 ILE C C 177.56 0.1 1 149 39 48 ILE CA C 65.15 0.1 1 150 39 48 ILE N N 118.8 0.1 1 151 40 49 PHE H H 8.59 0.01 1 152 40 49 PHE C C 178.56 0.1 1 153 40 49 PHE CA C 61.52 0.1 1 154 40 49 PHE N N 118.48 0.1 1 155 41 50 SER H H 8.22 0.01 1 156 41 50 SER C C 178.06 0.1 1 157 41 50 SER CA C 58.58 0.1 1 158 41 50 SER N N 117.68 0.1 1 159 42 51 VAL H H 7.72 0.01 1 160 42 51 VAL C C 177.56 0.1 1 161 42 51 VAL CA C 64.17 0.1 1 162 42 51 VAL N N 118.59 0.1 1 163 43 52 LEU H H 7.87 0.01 1 164 43 52 LEU C C 178.76 0.1 1 165 43 52 LEU CA C 58.26 0.1 1 166 43 52 LEU N N 118.77 0.1 1 167 44 53 SER H H 8.43 0.01 1 168 44 53 SER C C 178.66 0.1 1 169 44 53 SER CA C 61.57 0.1 1 170 44 53 SER N N 113 0.1 1 171 45 54 THR H H 7.77 0.01 1 172 45 54 THR C C 176.36 0.1 1 173 45 54 THR CA C 66.05 0.1 1 174 45 54 THR N N 118.85 0.1 1 175 46 55 ILE H H 8.15 0.01 1 176 46 55 ILE C C 177.66 0.1 1 177 46 55 ILE CA C 64.85 0.1 1 178 46 55 ILE N N 120.86 0.1 1 179 47 56 GLU H H 8.49 0.01 1 180 47 56 GLU C C 177.96 0.1 1 181 47 56 GLU CA C 59.16 0.1 1 182 47 56 GLU N N 118.7 0.1 1 183 48 57 GLN H H 7.87 0.01 1 184 48 57 GLN C C 176.86 0.1 1 185 48 57 GLN CA C 57.16 0.1 1 186 48 57 GLN N N 117.85 0.1 1 187 49 58 TYR H H 7.94 0.01 1 188 49 58 TYR C C 177.36 0.1 1 189 49 58 TYR CA C 60.05 0.1 1 190 49 58 TYR N N 118.3 0.1 1 191 50 59 ALA H H 8.4 0.01 1 192 50 59 ALA C C 178.76 0.1 1 193 50 59 ALA CA C 53.43 0.1 1 194 50 59 ALA N N 122.11 0.1 1 195 51 60 ALA H H 7.98 0.01 1 196 51 60 ALA C C 179.66 0.1 1 197 51 60 ALA CA C 53.86 0.1 1 198 51 60 ALA N N 118.9 0.1 1 199 52 61 LEU H H 7.77 0.01 1 200 52 61 LEU C C 178.56 0.1 1 201 52 61 LEU CA C 56.16 0.1 1 202 52 61 LEU N N 118.4 0.1 1 203 53 62 ALA H H 7.98 0.01 1 204 53 62 ALA C C 178.46 0.1 1 205 53 62 ALA CA C 53.22 0.1 1 206 53 62 ALA N N 121 0.1 1 207 54 63 THR H H 7.58 0.01 1 208 54 63 THR C C 175.56 0.1 1 209 54 63 THR CA C 62.86 0.1 1 210 54 63 THR N N 109.5 0.1 1 211 55 64 GLY H H 7.99 0.01 1 212 55 64 GLY C C 174.96 0.1 1 213 55 64 GLY CA C 45.56 0.1 1 214 55 64 GLY N N 110.1 0.1 1 215 56 65 THR H H 7.99 0.01 1 216 56 65 THR C C 174.56 0.1 1 217 56 65 THR CA C 63.02 0.1 1 218 56 65 THR N N 113.26 0.1 1 219 57 66 LEU H H 8.39 0.01 1 220 57 66 LEU C C 178.46 0.1 1 221 57 66 LEU CA C 56.81 0.1 1 222 57 66 LEU N N 122.84 0.1 1 223 58 67 PHE H H 8.02 0.01 1 224 58 67 PHE C C 176.86 0.1 1 225 58 67 PHE CA C 60.11 0.1 1 226 58 67 PHE N N 119 0.1 1 227 59 68 TRP H H 7.68 0.01 1 228 59 68 TRP C C 177.66 0.1 1 229 59 68 TRP CA C 59.43 0.1 1 230 59 68 TRP N N 118.5 0.1 1 231 60 69 MET H H 7.88 0.01 1 232 60 69 MET C C 177.56 0.1 1 233 60 69 MET CA C 57.9 0.1 1 234 60 69 MET N N 117.1 0.1 1 235 61 70 GLU H H 8.347 0.01 1 236 61 70 GLU C C 175.9 0.1 1 237 61 70 GLU CA C 66.94 0.1 1 238 61 70 GLU N N 120.434 0.1 1 239 63 72 VAL H H 8.382 0.01 1 240 63 72 VAL C C 174.8 0.1 1 241 63 72 VAL CA C 62.59 0.1 1 242 63 72 VAL N N 118.38 0.1 1 243 64 73 LEU H H 8.24 0.01 1 244 64 73 LEU C C 178.76 0.1 1 245 64 73 LEU CA C 54.61 0.1 1 246 64 73 LEU N N 121.3 0.1 1 247 65 74 VAL H H 8.15 0.01 1 248 65 74 VAL C C 179.16 0.1 1 249 65 74 VAL CA C 66.98 0.1 1 250 65 74 VAL N N 122.05 0.1 1 251 66 75 VAL H H 8.13 0.01 1 252 66 75 VAL C C 179.06 0.1 1 253 66 75 VAL CA C 66.63 0.1 1 254 66 75 VAL N N 121.8 0.1 1 255 67 76 PHE H H 8.84 0.01 1 256 67 76 PHE C C 177.66 0.1 1 257 67 76 PHE CA C 61.22 0.1 1 258 67 76 PHE N N 122.5 0.1 1 259 68 77 PHE H H 8.76 0.01 1 260 68 77 PHE C C 179.06 0.1 1 261 68 77 PHE CA C 60.77 0.1 1 262 68 77 PHE N N 119.4 0.1 1 263 69 78 GLY H H 8.42 0.01 1 264 69 78 GLY C C 174.96 0.1 1 265 69 78 GLY CA C 46.25 0.1 1 266 69 78 GLY N N 107.9 0.1 1 267 70 79 THR H H 8.42 0.01 1 268 70 79 THR C C 176.36 0.1 1 269 70 79 THR CA C 67.06 0.1 1 270 70 79 THR N N 117.2 0.1 1 271 71 80 GLU H H 8.08 0.01 1 272 71 80 GLU C C 178.26 0.1 1 273 71 80 GLU CA C 60.33 0.1 1 274 71 80 GLU N N 119.8 0.1 1 275 72 81 TYR H H 8.04 0.01 1 276 72 81 TYR C C 177.96 0.1 1 277 72 81 TYR CA C 61.53 0.1 1 278 72 81 TYR N N 119.3 0.1 1 279 73 82 VAL H H 8.1 0.01 1 280 73 82 VAL C C 177.76 0.1 1 281 73 82 VAL CA C 66.41 0.1 1 282 73 82 VAL N N 118.2 0.1 1 283 74 83 VAL H H 8.26 0.01 1 284 74 83 VAL C C 178.96 0.1 1 285 74 83 VAL CA C 66.49 0.1 1 286 74 83 VAL N N 119.2 0.1 1 287 75 84 ARG H H 8.02 0.01 1 288 75 84 ARG C C 175.56 0.1 1 289 75 84 ARG CA C 59.18 0.1 1 290 75 84 ARG N N 120.7 0.1 1 291 76 85 LEU H H 8.06 0.01 1 292 76 85 LEU C C 179.06 0.1 1 293 76 85 LEU CA C 57.53 0.1 1 294 76 85 LEU N N 120.9 0.1 1 295 77 86 TRP H H 8.57 0.01 1 296 77 86 TRP C C 178.06 0.1 1 297 77 86 TRP CA C 59.54 0.1 1 298 77 86 TRP N N 120.1 0.1 1 299 78 87 SER H H 8.39 0.01 1 300 78 87 SER C C 175.86 0.1 1 301 78 87 SER CA C 60.62 0.1 1 302 78 87 SER N N 114.4 0.1 1 303 79 88 ALA H H 8.03 0.01 1 304 79 88 ALA C C 179.86 0.1 1 305 79 88 ALA CA C 53.79 0.1 1 306 79 88 ALA N N 123.6 0.1 1 307 80 89 GLY H H 8.08 0.01 1 308 80 89 GLY C C 175.36 0.1 1 309 80 89 GLY CA C 46.24 0.1 1 310 80 89 GLY N N 106.6 0.1 1 311 81 90 CYS H H 8.08 0.01 1 312 81 90 CYS C C 176.86 0.1 1 313 81 90 CYS CA C 60.71 0.1 1 314 81 90 CYS N N 118.9 0.1 1 315 82 91 ARG H H 7.94 0.01 1 316 82 91 ARG C C 176.96 0.1 1 317 82 91 ARG CA C 57.39 0.1 1 318 82 91 ARG N N 120 0.1 1 319 83 92 SER H H 7.9 0.01 1 320 83 92 SER C C 176.16 0.1 1 321 83 92 SER CA C 59.62 0.1 1 322 83 92 SER N N 114 0.1 1 323 84 93 LYS H H 8.12 0.01 1 324 84 93 LYS C C 177.76 0.1 1 325 84 93 LYS CA C 57.66 0.1 1 326 84 93 LYS N N 121.8 0.1 1 327 85 94 TYR H H 7.77 0.01 1 328 85 94 TYR C C 176.66 0.1 1 329 85 94 TYR CA C 59.1 0.1 1 330 85 94 TYR N N 117.5 0.1 1 331 86 95 VAL H H 7.63 0.01 1 332 86 95 VAL C C 177.76 0.1 1 333 86 95 VAL CA C 64.91 0.1 1 334 86 95 VAL N N 118.3 0.1 1 335 87 96 GLY H H 7.86 0.01 1 336 87 96 GLY C C 176.06 0.1 1 337 87 96 GLY CA C 46.1 0.1 1 338 87 96 GLY N N 108.9 0.1 1 339 88 97 LEU H H 7.86 0.01 1 340 88 97 LEU C C 178.16 0.1 1 341 88 97 LEU CA C 57.19 0.1 1 342 88 97 LEU N N 121.8 0.1 1 343 89 98 TRP H H 7.93 0.01 1 344 89 98 TRP C C 177.96 0.1 1 345 89 98 TRP CA C 59.19 0.1 1 346 89 98 TRP N N 118.4 0.1 1 347 90 99 GLY H H 7.76 0.01 1 348 90 99 GLY C C 175.46 0.1 1 349 90 99 GLY CA C 46.27 0.1 1 350 90 99 GLY N N 105.2 0.1 1 351 91 100 ARG H H 7.76 0.01 1 352 91 100 ARG C C 177.16 0.1 1 353 91 100 ARG CA C 56.6 0.1 1 354 91 100 ARG N N 118.9 0.1 1 355 92 101 LEU H H 7.67 0.01 1 356 92 101 LEU C C 176.86 0.1 1 357 92 101 LEU CA C 55.37 0.1 1 358 92 101 LEU N N 119.4 0.1 1 359 93 102 ARG H H 7.73 0.01 1 360 93 102 ARG C C 176.26 0.1 1 361 93 102 ARG CA C 56.6 0.1 1 362 93 102 ARG N N 119 0.1 1 363 94 103 PHE H H 7.74 0.01 1 364 94 103 PHE C C 175.36 0.1 1 365 94 103 PHE CA C 57.39 0.1 1 366 94 103 PHE N N 118.4 0.1 1 367 95 104 ALA H H 7.84 0.01 1 368 95 104 ALA C C 176.76 0.1 1 369 95 104 ALA CA C 52.29 0.1 1 370 95 104 ALA N N 123.8 0.1 1 371 96 105 ARG H H 7.95 0.01 1 372 96 105 ARG C C 175.76 0.1 1 373 96 105 ARG CA C 55.78 0.1 1 374 96 105 ARG N N 118.2 0.1 1 375 97 106 LYS H H 8.1 0.01 1 376 97 106 LYS C C 176.56 0.1 1 377 97 106 LYS CA C 54.22 0.1 1 378 97 106 LYS N N 121.41 0.1 1 379 98 107 PRO C C 177.36 0.1 1 380 98 107 PRO CA C 63.61 0.1 1 381 99 108 ILE H H 8 0.01 1 382 99 108 ILE C C 177.16 0.1 1 383 99 108 ILE CA C 63.93 0.1 1 384 99 108 ILE N N 120 0.1 1 385 100 109 SER H H 8.309 0.01 1 386 100 109 SER C C 176.8 0.1 1 387 100 109 SER CA C 61.92 0.1 1 388 100 109 SER N N 112.68 0.1 1 389 104 113 LEU H H 7.97 0.01 1 390 104 113 LEU C C 179.06 0.1 1 391 104 113 LEU CA C 58.58 0.1 1 392 104 113 LEU N N 117.7 0.1 1 393 105 114 ILE H H 8.53 0.01 1 394 105 114 ILE C C 177.96 0.1 1 395 105 114 ILE CA C 65.09 0.1 1 396 105 114 ILE N N 120.1 0.1 1 397 106 115 VAL H H 7.87 0.01 1 398 106 115 VAL C C 178.96 0.1 1 399 106 115 VAL CA C 66.73 0.1 1 400 106 115 VAL N N 119.04 0.1 1 401 107 116 VAL H H 8.33 0.01 1 402 107 116 VAL C C 179.06 0.1 1 403 107 116 VAL CA C 66.6 0.1 1 404 107 116 VAL N N 120.1 0.1 1 405 108 117 VAL H H 8.44 0.01 1 406 108 117 VAL C C 177.96 0.1 1 407 108 117 VAL CA C 66.71 0.1 1 408 108 117 VAL N N 120.6 0.1 1 409 109 118 ALA H H 8.99 0.01 1 410 109 118 ALA C C 179.46 0.1 1 411 109 118 ALA CA C 55.56 0.1 1 412 109 118 ALA N N 121.7 0.1 1 413 110 119 SER H H 8.29 0.01 1 414 110 119 SER C C 176.66 0.1 1 415 110 119 SER CA C 61.96 0.1 1 416 110 119 SER N N 112.4 0.1 1 417 111 120 MET H H 8.04 0.01 1 418 111 120 MET C C 178.76 0.1 1 419 111 120 MET CA C 58.39 0.1 1 420 111 120 MET N N 120.4 0.1 1 421 112 121 VAL H H 8.39 0.01 1 422 112 121 VAL C C 177.86 0.1 1 423 112 121 VAL CA C 67.01 0.1 1 424 112 121 VAL N N 120.1 0.1 1 425 113 122 VAL H H 8.2 0.01 1 426 113 122 VAL C C 178.56 0.1 1 427 113 122 VAL CA C 66.69 0.1 1 428 113 122 VAL N N 118.7 0.1 1 429 114 123 LEU H H 7.95 0.01 1 430 114 123 LEU C C 179.56 0.1 1 431 114 123 LEU CA C 57.47 0.1 1 432 114 123 LEU N N 120.4 0.1 1 433 115 124 CYS H H 8.16 0.01 1 434 115 124 CYS C C 176.56 0.1 1 435 115 124 CYS CA C 62.46 0.1 1 436 115 124 CYS N N 117.5 0.1 1 437 116 125 VAL H H 8.36 0.01 1 438 116 125 VAL C C 177.66 0.1 1 439 116 125 VAL CA C 64.63 0.1 1 440 116 125 VAL N N 116.8 0.1 1 441 117 126 GLY H H 8.24 0.01 1 442 117 126 GLY C C 175.36 0.1 1 443 117 126 GLY CA C 46.38 0.1 1 444 117 126 GLY N N 107.8 0.1 1 445 118 127 SER H H 8.24 0.01 1 446 118 127 SER C C 178.56 0.1 1 447 118 127 SER CA C 59.76 0.1 1 448 118 127 SER N N 116 0.1 1 449 119 128 LYS H H 8.28 0.01 1 450 119 128 LYS C C 177.66 0.1 1 451 119 128 LYS CA C 56.99 0.1 1 452 119 128 LYS N N 121.05 0.1 1 453 120 129 GLY H H 8.25 0.01 1 454 120 129 GLY C C 175.06 0.1 1 455 120 129 GLY CA C 46.81 0.1 1 456 120 129 GLY N N 107.08 0.1 1 457 121 130 GLN H H 8.25 0.01 1 458 121 130 GLN C C 177.96 0.1 1 459 121 130 GLN CA C 58.5 0.1 1 460 121 130 GLN N N 120.1 0.1 1 461 122 131 VAL H H 7.9 0.01 1 462 122 131 VAL C C 177.76 0.1 1 463 122 131 VAL CA C 64.69 0.1 1 464 122 131 VAL N N 119.1 0.1 1 465 123 132 PHE H H 7.98 0.01 1 466 123 132 PHE C C 176.46 0.1 1 467 123 132 PHE CA C 59.57 0.1 1 468 123 132 PHE N N 120.3 0.1 1 469 124 133 ALA H H 8.25 0.01 1 470 124 133 ALA C C 176.56 0.1 1 471 124 133 ALA CA C 54.55 0.1 1 472 124 133 ALA N N 121.4 0.1 1 473 125 134 THR H H 8.19 0.01 1 474 125 134 THR C C 176.86 0.1 1 475 125 134 THR CA C 64.96 0.1 1 476 125 134 THR N N 110.9 0.1 1 477 126 135 SER H H 8.03 0.01 1 478 126 135 SER C C 176.56 0.1 1 479 126 135 SER CA C 61.39 0.1 1 480 126 135 SER N N 117.7 0.1 1 481 127 136 ALA H H 8.2 0.01 1 482 127 136 ALA C C 178.76 0.1 1 483 127 136 ALA CA C 54.47 0.1 1 484 127 136 ALA N N 124.01 0.1 1 485 128 137 ILE H H 8.11 0.01 1 486 128 137 ILE C C 176.16 0.1 1 487 128 137 ILE CA C 63.1 0.1 1 488 128 137 ILE N N 118.9 0.1 1 489 129 138 ARG H H 7.86 0.01 1 490 129 138 ARG C C 178.26 0.1 1 491 129 138 ARG CA C 58.18 0.1 1 492 129 138 ARG N N 119.7 0.1 1 493 130 139 GLY H H 7.97 0.01 1 494 130 139 GLY C C 174.56 0.1 1 495 130 139 GLY CA C 46.18 0.1 1 496 130 139 GLY N N 106.9 0.1 1 497 131 140 ILE H H 7.97 0.01 1 498 131 140 ILE C C 175.56 0.1 1 499 131 140 ILE CA C 62.85 0.1 1 500 131 140 ILE N N 120.6 0.1 1 501 132 141 ARG H H 8.18 0.01 1 502 132 141 ARG C C 178.26 0.1 1 503 132 141 ARG CA C 57.36 0.1 1 504 132 141 ARG N N 122.2 0.1 1 505 133 142 PHE H H 8.16 0.01 1 506 133 142 PHE C C 177.06 0.1 1 507 133 142 PHE CA C 60.44 0.1 1 508 133 142 PHE N N 119.7 0.1 1 509 134 143 LEU H H 8.17 0.01 1 510 134 143 LEU C C 178.66 0.1 1 511 134 143 LEU CA C 57.22 0.1 1 512 134 143 LEU N N 118.1 0.1 1 513 135 144 GLN H H 7.93 0.01 1 514 135 144 GLN C C 178.46 0.1 1 515 135 144 GLN CA C 58.34 0.1 1 516 135 144 GLN N N 117.48 0.1 1 517 136 145 ILE H H 7.78 0.01 1 518 136 145 ILE C C 177.56 0.1 1 519 136 145 ILE CA C 63.77 0.1 1 520 136 145 ILE N N 119.4 0.1 1 521 137 146 LEU H H 7.81 0.01 1 522 137 146 LEU C C 178.86 0.1 1 523 137 146 LEU CA C 57.33 0.1 1 524 137 146 LEU N N 118.9 0.1 1 525 138 147 ARG H H 7.83 0.01 1 526 138 147 ARG C C 178.26 0.1 1 527 138 147 ARG CA C 58.18 0.1 1 528 138 147 ARG N N 117 0.1 1 529 139 148 MET H H 7.87 0.01 1 530 139 148 MET C C 176.66 0.1 1 531 139 148 MET CA C 56.91 0.1 1 532 139 148 MET N N 117.9 0.1 1 533 140 149 LEU H H 7.57 0.01 1 534 140 149 LEU C C 176.26 0.1 1 535 140 149 LEU CA C 55.18 0.1 1 536 140 149 LEU N N 118.3 0.1 1 537 141 150 HIS H H 7.98 0.01 1 538 141 150 HIS C C 174.16 0.1 1 539 141 150 HIS CA C 55.26 0.1 1 540 141 150 HIS N N 116.3 0.1 1 541 142 151 VAL H H 8.03 0.01 1 542 142 151 VAL C C 175.36 0.1 1 543 142 151 VAL CA C 62.02 0.1 1 544 142 151 VAL N N 119.9 0.1 1 545 143 152 ASP H H 8.38 0.01 1 546 143 152 ASP C C 174.66 0.1 1 547 143 152 ASP CA C 53.49 0.1 1 548 143 152 ASP N N 123.2 0.1 1 549 144 153 ARG H H 7.89 0.01 1 550 144 153 ARG C C 180.36 0.1 1 551 144 153 ARG CA C 56.73 0.1 1 552 144 153 ARG N N 125.8 0.1 1 stop_ save_