data_16602 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignment Assignment of Human Membrane Protein KCNE3 in LMPC micelles ; _BMRB_accession_number 16602 _BMRB_flat_file_name bmr16602.str _Entry_type original _Submission_date 2009-11-09 _Accession_date 2009-11-09 _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 Kang Congbao . . 2 Vanoye Carlos G. . 3 Sakakura Masayoshi C. . 4 Welch Richard C. . 5 Sanders Charles R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "13C chemical shifts" 264 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-11 original author . stop_ _Original_release_date 2010-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Functional delivery of a membrane protein into oocyte membranes using bicelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20044833 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kang Congbao . . 2 Vanoye Carlos G. . 3 Welch Richard C. . 4 'Van Horn' Wade D. . 5 Sanders Charles R. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 653 _Page_last 655 _Year 2010 _Details . loop_ _Keyword assignment KCNE3 LQTS 'membrane protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KCNE3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KCNE3 $KCNE3 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_KCNE3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KCNE3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'regulator of voltage-gated potassium channel KCNQ1' stop_ _Details 'human membrane protein KCNE3, MinK related protein 2' ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MGHHHHHHGMETTNGTETWY ESLHAVLKALNATLHSNLLC RPGPGLGPDNQTEERRASLP GRDDNSYMYILFVMFLFAVT VGSLILGYTRSRKVDKRSDP YHVYIKNRVSMI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 MET 2 -8 GLY 3 -7 HIS 4 -6 HIS 5 -5 HIS 6 -4 HIS 7 -3 HIS 8 -2 HIS 9 -1 GLY 10 0 MET 11 1 GLU 12 2 THR 13 3 THR 14 4 ASN 15 5 GLY 16 6 THR 17 7 GLU 18 8 THR 19 9 TRP 20 10 TYR 21 11 GLU 22 12 SER 23 13 LEU 24 14 HIS 25 15 ALA 26 16 VAL 27 17 LEU 28 18 LYS 29 19 ALA 30 20 LEU 31 21 ASN 32 22 ALA 33 23 THR 34 24 LEU 35 25 HIS 36 26 SER 37 27 ASN 38 28 LEU 39 29 LEU 40 30 CYS 41 31 ARG 42 32 PRO 43 33 GLY 44 34 PRO 45 35 GLY 46 36 LEU 47 37 GLY 48 38 PRO 49 39 ASP 50 40 ASN 51 41 GLN 52 42 THR 53 43 GLU 54 44 GLU 55 45 ARG 56 46 ARG 57 47 ALA 58 48 SER 59 49 LEU 60 50 PRO 61 51 GLY 62 52 ARG 63 53 ASP 64 54 ASP 65 55 ASN 66 56 SER 67 57 TYR 68 58 MET 69 59 TYR 70 60 ILE 71 61 LEU 72 62 PHE 73 63 VAL 74 64 MET 75 65 PHE 76 66 LEU 77 67 PHE 78 68 ALA 79 69 VAL 80 70 THR 81 71 VAL 82 72 GLY 83 73 SER 84 74 LEU 85 75 ILE 86 76 LEU 87 77 GLY 88 78 TYR 89 79 THR 90 80 ARG 91 81 SER 92 82 ARG 93 83 LYS 94 84 VAL 95 85 ASP 96 86 LYS 97 87 ARG 98 88 SER 99 89 ASP 100 90 PRO 101 91 TYR 102 92 HIS 103 93 VAL 104 94 TYR 105 95 ILE 106 96 LYS 107 97 ASN 108 98 ARG 109 99 VAL 110 100 SER 111 101 MET 112 102 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16621 KCNE3 100.00 111 99.11 99.11 2.30e-74 DBJ BAG34817 "unnamed protein product [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 EMBL CAG33490 "KCNE3 [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 EMBL CAI56768 "hypothetical protein [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 GB AAD28089 "minK-related peptide 2 [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 GB AAG16255 "voltage-gated K+ channel subunit MIRP2 [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 GB AAI10613 "Potassium voltage-gated channel, Isk-related family, member 3 [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 GB AAI13744 "KCNE3 protein [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 GB ABB00304 "cardiac voltage-gated potassium channel accessory subunit isoform 3a [Homo sapiens]" 88.39 99 100.00 100.00 1.01e-66 REF NP_005463 "potassium voltage-gated channel subfamily E member 3 [Homo sapiens]" 91.96 103 100.00 100.00 1.03e-69 REF XP_001115704 "PREDICTED: potassium voltage-gated channel subfamily E member 3-like [Macaca mulatta]" 92.86 144 98.08 98.08 1.34e-68 REF XP_001174917 "PREDICTED: potassium voltage-gated channel subfamily E member 3 [Pan troglodytes]" 91.96 103 100.00 100.00 1.03e-69 REF XP_002822287 "PREDICTED: potassium voltage-gated channel subfamily E member 3 [Pongo abelii]" 91.96 103 100.00 100.00 1.03e-69 REF XP_003777893 "PREDICTED: potassium voltage-gated channel subfamily E member 3 [Pongo abelii]" 91.96 103 100.00 100.00 1.03e-69 SP Q9Y6H6 "RecName: Full=Potassium voltage-gated channel subfamily E member 3; AltName: Full=MinK-related peptide 2; AltName: Full=Minimum" 91.96 103 100.00 100.00 1.03e-69 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 $KCNE3 Human 9606 Eukaryota Metazoa Homo sapiens KCNE3 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 $KCNE3 'recombinant technology' . Escherichia coli 'BL21(DE3) condon plus RP' pET16b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_KCNE3 _Saveframe_category sample _Sample_type micelle _Details '2H, 13C and 15N labeled in LMPC micelles.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % 'natural abundance' DTT 2 mM 'natural abundance' EDTA 2 mM 'natural abundance' imidazole 250 mM 'natural abundance' LMPC 10 % 'natural abundance' $KCNE3 0.8 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TROSY-1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TROSY-1H-15N HSQC' _Sample_label $sample_KCNE3 save_ save_3D_TROSY-HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA' _Sample_label $sample_KCNE3 save_ save_3D_TROSY-CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-CBCA(CO)NH' _Sample_label $sample_KCNE3 save_ save_3DTROSY-_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3DTROSY- HN(CO)CA' _Sample_label $sample_KCNE3 save_ save_3D_TROSYHNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSYHNCACB' _Sample_label $sample_KCNE3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '40 degree C, pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 6.5 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Proton is directly referenced to DSS. 13C and 15N are referenced indirectly to proton chemical shift.' 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal 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 TROSY-1H-15N HSQC' '3D TROSY-HNCA' '3D TROSYHNCACB' stop_ loop_ _Sample_label $sample_KCNE3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KCNE3 _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 MET CA C 55.234 0.1 1 2 1 10 MET CB C 32.646 0.1 1 3 1 10 MET N N 120.260 0.2 1 4 2 11 GLU H H 8.478 0.02 1 5 2 11 GLU C C 177.260 0.1 1 6 2 11 GLU CA C 56.441 0.1 1 7 2 11 GLU CB C 29.459 0.1 1 8 2 11 GLU N N 122.180 0.2 1 9 3 12 THR H H 8.071 0.02 1 10 3 12 THR C C 176.054 0.1 1 11 3 12 THR CA C 61.316 0.1 1 12 3 12 THR CB C 69.491 0.1 1 13 3 12 THR N N 114.963 0.2 1 14 4 13 THR H H 8.066 0.02 1 15 4 13 THR C C 175.604 0.1 1 16 4 13 THR CA C 61.368 0.1 1 17 4 13 THR CB C 69.505 0.1 1 18 4 13 THR N N 115.844 0.2 1 19 5 14 ASN H H 7.974 0.02 1 20 5 14 ASN C C 178.947 0.1 1 21 5 14 ASN CA C 54.639 0.1 1 22 5 14 ASN CB C 40.469 0.1 1 23 5 14 ASN N N 126.258 0.2 1 24 6 15 GLY CA C 45.255 0.1 1 25 7 16 THR H H 7.960 0.02 1 26 7 16 THR C C 176.090 0.1 1 27 7 16 THR CA C 61.950 0.1 1 28 7 16 THR CB C 69.392 0.1 1 29 7 16 THR N N 113.585 0.2 1 30 8 17 GLU H H 8.527 0.02 1 31 8 17 GLU C C 177.661 0.1 1 32 8 17 GLU CA C 56.926 0.1 1 33 8 17 GLU CB C 29.270 0.1 1 34 8 17 GLU N N 123.393 0.2 1 35 9 18 THR H H 8.125 0.02 1 36 9 18 THR C C 177.265 0.1 1 37 9 18 THR CA C 61.696 0.1 1 38 9 18 THR CB C 70.188 0.1 1 39 9 18 THR N N 113.667 0.2 1 40 10 19 TRP H H 8.550 0.02 1 41 10 19 TRP HE1 H 10.389 0.02 1 42 10 19 TRP N N 122.382 0.2 1 43 10 19 TRP NE1 N 130.433 0.2 1 44 11 20 TYR H H 7.297 0.02 1 45 11 20 TYR C C 177.875 0.1 1 46 11 20 TYR CA C 57.221 0.1 1 47 11 20 TYR CB C 36.822 0.1 1 48 11 20 TYR N N 118.652 0.2 1 49 12 21 GLU H H 7.757 0.02 1 50 12 21 GLU C C 179.387 0.1 1 51 12 21 GLU CA C 59.031 0.1 1 52 12 21 GLU CB C 28.678 0.1 1 53 12 21 GLU N N 120.304 0.2 1 54 13 22 SER H H 8.114 0.02 1 55 13 22 SER C C 179.364 0.1 1 56 13 22 SER CA C 61.710 0.1 1 57 13 22 SER CB C 62.883 0.1 1 58 13 22 SER N N 116.983 0.2 1 59 14 23 LEU H H 8.093 0.02 1 60 14 23 LEU HD1 H 0.849 0.02 2 61 14 23 LEU HD2 H 1.209 0.02 2 62 14 23 LEU HG H 1.595 0.02 1 63 14 23 LEU C C 178.442 0.1 1 64 14 23 LEU CA C 57.554 0.1 1 65 14 23 LEU CB C 40.600 0.1 1 66 14 23 LEU N N 121.864 0.2 1 67 15 24 HIS H H 8.238 0.02 1 68 15 24 HIS C C 177.584 0.1 1 69 15 24 HIS CA C 59.344 0.1 1 70 15 24 HIS CB C 28.913 0.1 1 71 15 24 HIS N N 118.166 0.2 1 72 16 25 ALA H H 7.936 0.02 1 73 16 25 ALA C C 176.215 0.1 1 74 16 25 ALA CA C 55.029 0.1 1 75 16 25 ALA CB C 17.520 0.1 1 76 16 25 ALA N N 121.254 0.2 1 77 17 26 VAL H H 7.842 0.02 1 78 17 26 VAL C C 177.426 0.1 1 79 17 26 VAL CA C 63.728 0.1 1 80 17 26 VAL CB C 30.294 0.1 1 81 17 26 VAL N N 119.503 0.2 1 82 18 27 LEU H H 8.135 0.02 1 83 18 27 LEU C C 178.960 0.1 1 84 18 27 LEU CA C 57.866 0.1 1 85 18 27 LEU CB C 40.088 0.1 1 86 18 27 LEU N N 120.136 0.2 1 87 19 28 LYS H H 8.220 0.02 1 88 19 28 LYS C C 179.129 0.1 1 89 19 28 LYS CA C 59.373 0.1 1 90 19 28 LYS CB C 31.300 0.1 1 91 19 28 LYS N N 119.419 0.2 1 92 20 29 ALA H H 7.744 0.02 1 93 20 29 ALA C C 179.988 0.1 1 94 20 29 ALA CA C 54.531 0.1 1 95 20 29 ALA CB C 17.420 0.1 1 96 20 29 ALA N N 123.146 0.2 1 97 21 30 LEU H H 8.517 0.02 1 98 21 30 LEU C C 178.581 0.1 1 99 21 30 LEU CA C 57.801 0.1 1 100 21 30 LEU CB C 41.001 0.1 1 101 21 30 LEU N N 120.712 0.2 1 102 22 31 ASN H H 8.439 0.02 1 103 22 31 ASN C C 178.032 0.1 1 104 22 31 ASN CA C 56.381 0.1 1 105 22 31 ASN CB C 38.820 0.1 1 106 22 31 ASN N N 118.275 0.2 1 107 23 32 ALA H H 8.024 0.02 1 108 23 32 ALA C C 179.670 0.1 1 109 23 32 ALA CA C 54.687 0.1 1 110 23 32 ALA CB C 17.404 0.1 1 111 23 32 ALA N N 121.518 0.2 1 112 24 33 THR H H 7.961 0.02 1 113 24 33 THR C C 177.161 0.1 1 114 24 33 THR CA C 65.879 0.1 1 115 24 33 THR CB C 68.412 0.1 1 116 24 33 THR N N 115.634 0.2 1 117 25 34 LEU H H 8.157 0.02 1 118 25 34 LEU C C 177.887 0.1 1 119 25 34 LEU CA C 56.846 0.1 1 120 25 34 LEU CB C 40.683 0.1 1 121 25 34 LEU N N 121.920 0.2 1 122 26 35 HIS H H 7.765 0.02 1 123 26 35 HIS C C 176.433 0.1 1 124 26 35 HIS CA C 57.558 0.1 1 125 26 35 HIS CB C 28.323 0.1 1 126 26 35 HIS N N 115.196 0.2 1 127 27 36 SER H H 7.893 0.02 1 128 27 36 SER C C 176.072 0.1 1 129 27 36 SER CA C 59.339 0.1 1 130 27 36 SER CB C 63.773 0.1 1 131 27 36 SER N N 114.307 0.2 1 132 28 37 ASN C C 176.490 0.1 1 133 28 37 ASN CA C 54.112 0.1 1 134 28 37 ASN CB C 38.449 0.1 1 135 29 38 LEU H H 7.856 0.02 1 136 29 38 LEU C C 177.372 0.1 1 137 29 38 LEU CA C 56.278 0.1 1 138 29 38 LEU CB C 41.799 0.1 1 139 29 38 LEU N N 119.611 0.2 1 140 30 39 LEU H H 7.719 0.02 1 141 30 39 LEU C C 177.374 0.1 1 142 30 39 LEU CA C 54.802 0.1 1 143 30 39 LEU CB C 41.485 0.1 1 144 30 39 LEU N N 117.152 0.2 1 145 31 40 CYS H H 7.728 0.02 1 146 31 40 CYS C C 175.567 0.1 1 147 31 40 CYS CA C 57.884 0.1 1 148 31 40 CYS CB C 27.538 0.1 1 149 31 40 CYS N N 117.455 0.2 1 150 32 41 ARG H H 8.143 0.02 1 151 32 41 ARG C C 175.683 0.1 1 152 32 41 ARG CA C 53.620 0.1 1 153 32 41 ARG CB C 27.413 0.1 1 154 32 41 ARG N N 123.229 0.2 1 155 33 42 PRO C C 177.602 0.1 1 156 33 42 PRO CA C 62.867 0.1 1 157 33 42 PRO CB C 31.386 0.1 1 158 34 43 GLY H H 8.123 0.02 1 159 34 43 GLY C C 174.262 0.1 1 160 34 43 GLY CA C 44.169 0.1 1 161 34 43 GLY N N 108.748 0.2 1 162 35 44 PRO C C 177.917 0.1 1 163 35 44 PRO CA C 63.033 0.1 1 164 35 44 PRO CB C 31.178 0.1 1 165 36 45 GLY H H 8.361 0.02 1 166 36 45 GLY C C 175.579 0.1 1 167 36 45 GLY CA C 44.869 0.1 1 168 36 45 GLY N N 109.035 0.2 1 169 37 46 LEU H H 8.007 0.02 1 170 37 46 LEU C C 177.841 0.1 1 171 37 46 LEU CA C 54.581 0.1 1 172 37 46 LEU CB C 41.783 0.1 1 173 37 46 LEU N N 121.864 0.2 1 174 38 47 GLY H H 8.166 0.02 1 175 38 47 GLY C C 174.438 0.1 1 176 38 47 GLY CA C 44.200 0.1 1 177 38 47 GLY N N 109.592 0.2 1 178 39 48 PRO C C 177.536 0.1 1 179 39 48 PRO CA C 63.170 0.1 1 180 39 48 PRO CB C 31.253 0.1 1 181 40 49 ASP H H 8.305 0.02 1 182 40 49 ASP C C 176.969 0.1 1 183 40 49 ASP CA C 54.071 0.1 1 184 40 49 ASP CB C 40.469 0.1 1 185 40 49 ASP N N 119.652 0.2 1 186 41 50 ASN H H 8.126 0.02 1 187 41 50 ASN C C 176.384 0.1 1 188 41 50 ASN CA C 53.272 0.1 1 189 41 50 ASN CB C 38.462 0.1 1 190 41 50 ASN N N 118.643 0.2 1 191 42 51 GLN H H 8.342 0.02 1 192 42 51 GLN C C 177.082 0.1 1 193 42 51 GLN CA C 55.899 0.1 1 194 42 51 GLN CB C 28.615 0.1 1 195 42 51 GLN N N 120.389 0.2 1 196 43 52 THR H H 8.007 0.02 1 197 43 52 THR C C 176.076 0.1 1 198 43 52 THR CA C 61.889 0.1 1 199 43 52 THR CB C 69.410 0.1 1 200 43 52 THR N N 114.698 0.2 1 201 44 53 GLU H H 8.268 0.02 1 202 44 53 GLU C C 177.268 0.1 1 203 44 53 GLU CA C 56.532 0.1 1 204 44 53 GLU CB C 29.478 0.1 1 205 44 53 GLU N N 122.994 0.2 1 206 45 54 GLU H H 8.293 0.02 1 207 45 54 GLU CA C 56.330 0.1 1 208 45 54 GLU CB C 29.529 0.1 1 209 45 54 GLU N N 122.083 0.2 1 210 46 55 ARG H H 8.302 0.02 1 211 46 55 ARG C C 177.058 0.1 1 212 46 55 ARG CA C 56.262 0.1 1 213 46 55 ARG CB C 29.757 0.1 1 214 46 55 ARG N N 122.659 0.2 1 215 47 56 ARG H H 8.170 0.02 1 216 47 56 ARG C C 176.900 0.1 1 217 47 56 ARG CA C 55.831 0.1 1 218 47 56 ARG CB C 30.178 0.1 1 219 47 56 ARG N N 122.193 0.2 1 220 48 57 ALA H H 8.171 0.02 1 221 48 57 ALA C C 177.703 0.1 1 222 48 57 ALA CA C 52.071 0.1 1 223 48 57 ALA CB C 18.615 0.1 1 224 48 57 ALA N N 124.764 0.2 1 225 49 58 SER H H 8.035 0.02 1 226 49 58 SER C C 175.542 0.1 1 227 49 58 SER CA C 57.704 0.1 1 228 49 58 SER CB C 63.814 0.1 1 229 49 58 SER N N 115.158 0.2 1 230 50 59 LEU H H 8.084 0.02 1 231 50 59 LEU C C 176.295 0.1 1 232 50 59 LEU CA C 52.669 0.1 1 233 50 59 LEU CB C 41.069 0.1 1 234 50 59 LEU N N 124.470 0.2 1 235 52 61 GLY H H 8.457 0.02 1 236 52 61 GLY CA C 44.893 0.1 1 237 52 61 GLY N N 110.095 0.2 1 238 53 62 ARG H H 8.030 0.02 1 239 53 62 ARG CA C 55.988 0.1 1 240 53 62 ARG CB C 30.160 0.1 1 241 53 62 ARG N N 120.129 0.2 1 242 55 64 ASP H H 8.041 0.02 1 243 55 64 ASP C C 176.954 0.1 1 244 55 64 ASP CA C 54.129 0.1 1 245 55 64 ASP CB C 40.986 0.1 1 246 55 64 ASP N N 120.242 0.2 1 247 56 65 ASN H H 8.408 0.02 1 248 56 65 ASN C C 176.994 0.1 1 249 56 65 ASN CA C 53.424 0.1 1 250 56 65 ASN CB C 38.367 0.1 1 251 56 65 ASN N N 119.266 0.2 1 252 57 66 SER H H 8.365 0.02 1 253 57 66 SER CB C 62.893 0.1 1 254 57 66 SER N N 116.415 0.2 1 255 58 67 TYR H H 8.063 0.02 1 256 58 67 TYR C C 177.586 0.1 1 257 58 67 TYR CA C 59.704 0.1 1 258 58 67 TYR CB C 36.595 0.1 1 259 58 67 TYR N N 119.360 0.2 1 260 59 68 MET H H 7.639 0.02 1 261 59 68 MET C C 177.907 0.1 1 262 59 68 MET CA C 58.179 0.1 1 263 59 68 MET CB C 36.619 0.1 1 264 59 68 MET N N 118.757 0.2 1 265 60 69 TYR H H 7.514 0.02 1 266 60 69 TYR HD2 H 6.974 0.02 3 267 60 69 TYR C C 178.118 0.1 1 268 60 69 TYR CA C 60.284 0.1 1 269 60 69 TYR CB C 36.784 0.1 1 270 60 69 TYR N N 116.942 0.2 1 271 61 70 ILE H H 7.723 0.02 1 272 61 70 ILE C C 177.966 0.1 1 273 61 70 ILE CA C 64.545 0.1 1 274 61 70 ILE CB C 37.045 0.1 1 275 61 70 ILE N N 118.148 0.2 1 276 62 71 LEU H H 7.942 0.02 1 277 62 71 LEU HD2 H 0.844 0.02 2 278 62 71 LEU HG H 1.167 0.02 1 279 62 71 LEU C C 178.427 0.1 1 280 62 71 LEU CA C 58.004 0.1 1 281 62 71 LEU CB C 40.693 0.1 1 282 62 71 LEU N N 119.642 0.2 1 283 63 72 PHE CA C 60.933 0.1 1 284 63 72 PHE CB C 38.330 0.1 1 285 64 73 VAL H H 8.122 0.02 1 286 64 73 VAL CA C 66.742 0.1 1 287 64 73 VAL CB C 30.127 0.1 1 288 64 73 VAL N N 117.772 0.2 1 289 65 74 MET H H 8.382 0.02 1 290 65 74 MET C C 178.102 0.1 1 291 65 74 MET CA C 58.915 0.1 1 292 65 74 MET CB C 31.873 0.1 1 293 65 74 MET N N 118.658 0.2 1 294 66 75 PHE H H 8.442 0.02 1 295 66 75 PHE C C 177.098 0.1 1 296 66 75 PHE CA C 61.129 0.1 1 297 66 75 PHE CB C 38.192 0.1 1 298 66 75 PHE N N 119.863 0.2 1 299 67 76 LEU H H 8.244 0.02 1 300 67 76 LEU C C 179.577 0.1 1 301 67 76 LEU CA C 57.371 0.1 1 302 67 76 LEU CB C 40.389 0.1 1 303 67 76 LEU N N 119.055 0.2 1 304 68 77 PHE H H 8.729 0.02 1 305 68 77 PHE C C 177.058 0.1 1 306 68 77 PHE CA C 61.177 0.1 1 307 68 77 PHE CB C 38.782 0.1 1 308 68 77 PHE N N 121.531 0.2 1 309 69 78 ALA H H 8.425 0.02 1 310 69 78 ALA C C 178.989 0.1 1 311 69 78 ALA CA C 55.282 0.1 1 312 69 78 ALA CB C 17.124 0.1 1 313 69 78 ALA N N 121.550 0.2 1 314 70 79 VAL H H 8.210 0.02 1 315 70 79 VAL C C 178.396 0.1 1 316 70 79 VAL CA C 65.529 0.1 1 317 70 79 VAL CB C 30.491 0.1 1 318 70 79 VAL N N 114.999 0.2 1 319 71 80 THR H H 7.878 0.02 1 320 71 80 THR CA C 67.687 0.1 1 321 71 80 THR N N 119.664 0.2 1 322 72 81 VAL H H 8.251 0.02 1 323 72 81 VAL CA C 66.573 0.1 1 324 72 81 VAL N N 120.433 0.2 1 325 73 82 GLY H H 8.520 0.02 1 326 73 82 GLY CA C 47.311 0.1 1 327 73 82 GLY N N 106.238 0.2 1 328 74 83 SER H H 8.091 0.02 1 329 74 83 SER C C 178.791 0.1 1 330 74 83 SER CA C 63.289 0.1 1 331 74 83 SER CB C 62.285 0.1 1 332 74 83 SER N N 117.883 0.2 1 333 75 84 LEU H H 7.791 0.02 1 334 75 84 LEU C C 178.792 0.1 1 335 75 84 LEU CA C 57.768 0.1 1 336 75 84 LEU CB C 40.886 0.1 1 337 75 84 LEU N N 122.778 0.2 1 338 76 85 ILE CA C 65.330 0.1 1 339 76 85 ILE CB C 35.869 0.1 1 340 77 86 LEU H H 8.445 0.02 1 341 77 86 LEU C C 179.014 0.1 1 342 77 86 LEU CA C 57.818 0.1 1 343 77 86 LEU CB C 40.905 0.1 1 344 77 86 LEU N N 121.975 0.2 1 345 78 87 GLY H H 8.697 0.02 1 346 78 87 GLY C C 176.612 0.1 1 347 78 87 GLY CA C 46.989 0.1 1 348 78 87 GLY N N 106.709 0.2 1 349 79 88 TYR H H 8.578 0.02 1 350 79 88 TYR C C 178.100 0.1 1 351 79 88 TYR CA C 61.419 0.1 1 352 79 88 TYR CB C 37.429 0.1 1 353 79 88 TYR N N 122.495 0.2 1 354 80 89 THR H H 8.381 0.02 1 355 80 89 THR C C 177.566 0.1 1 356 80 89 THR CA C 65.233 0.1 1 357 80 89 THR CB C 68.788 0.1 1 358 80 89 THR N N 111.701 0.2 1 359 81 90 ARG H H 7.957 0.02 1 360 81 90 ARG C C 177.481 0.1 1 361 81 90 ARG CA C 56.504 0.1 1 362 81 90 ARG CB C 29.294 0.1 1 363 81 90 ARG N N 120.436 0.2 1 364 82 91 SER H H 7.710 0.02 1 365 82 91 SER C C 176.179 0.1 1 366 82 91 SER CA C 59.562 0.1 1 367 82 91 SER CB C 63.503 0.1 1 368 82 91 SER N N 114.573 0.2 1 369 83 92 ARG H H 7.584 0.02 1 370 83 92 ARG N N 120.956 0.2 1 371 84 93 LYS H H 7.866 0.02 1 372 84 93 LYS C C 177.197 0.1 1 373 84 93 LYS CA C 55.952 0.1 1 374 84 93 LYS CB C 31.871 0.1 1 375 84 93 LYS N N 120.579 0.2 1 376 85 94 VAL H H 7.717 0.02 1 377 85 94 VAL C C 176.648 0.1 1 378 85 94 VAL CA C 62.049 0.1 1 379 85 94 VAL CB C 31.765 0.1 1 380 85 94 VAL N N 119.170 0.2 1 381 86 95 ASP H H 8.212 0.02 1 382 86 95 ASP C C 177.085 0.1 1 383 86 95 ASP CA C 53.847 0.1 1 384 86 95 ASP CB C 40.978 0.1 1 385 86 95 ASP N N 123.626 0.2 1 386 87 96 LYS C C 177.247 0.1 1 387 87 96 LYS CA C 56.163 0.1 1 388 88 97 ARG H H 7.797 0.02 1 389 88 97 ARG C C 176.625 0.1 1 390 88 97 ARG CA C 61.889 0.1 1 391 88 97 ARG CB C 31.968 0.1 1 392 88 97 ARG N N 119.660 0.2 1 393 89 98 SER H H 8.114 0.02 1 394 89 98 SER C C 175.135 0.1 1 395 89 98 SER CA C 58.043 0.1 1 396 89 98 SER CB C 63.549 0.1 1 397 89 98 SER N N 116.983 0.2 1 398 90 99 ASP H H 7.857 0.02 1 399 90 99 ASP C C 176.445 0.1 1 400 90 99 ASP CB C 42.578 0.1 1 401 90 99 ASP N N 122.956 0.2 1 402 91 100 PRO C C 178.118 0.1 1 403 91 100 PRO CA C 63.917 0.1 1 404 91 100 PRO CB C 31.805 0.1 1 405 92 101 TYR H H 8.163 0.02 1 406 92 101 TYR C C 177.426 0.1 1 407 92 101 TYR CA C 59.737 0.1 1 408 92 101 TYR CB C 37.225 0.1 1 409 92 101 TYR N N 118.472 0.2 1 410 93 102 HIS H H 8.053 0.02 1 411 93 102 HIS C C 177.100 0.1 1 412 93 102 HIS CA C 58.677 0.1 1 413 93 102 HIS CB C 28.952 0.1 1 414 93 102 HIS N N 118.162 0.2 1 415 94 103 VAL H H 7.683 0.02 1 416 94 103 VAL C C 177.125 0.1 1 417 94 103 VAL CA C 64.593 0.1 1 418 94 103 VAL CB C 29.521 0.1 1 419 94 103 VAL N N 119.177 0.2 1 420 95 104 TYR H H 7.780 0.02 1 421 95 104 TYR CA C 59.756 0.1 1 422 95 104 TYR CB C 38.548 0.1 1 423 95 104 TYR N N 119.238 0.2 1 424 96 105 ILE CA C 62.438 0.1 1 425 97 106 LYS H H 7.926 0.02 1 426 97 106 LYS CA C 58.252 0.1 1 427 97 106 LYS CB C 31.588 0.1 1 428 97 106 LYS N N 121.012 0.2 1 429 98 107 ASN H H 8.097 0.02 1 430 98 107 ASN CA C 54.111 0.1 1 431 98 107 ASN CB C 38.019 0.1 1 432 98 107 ASN N N 116.702 0.2 1 433 99 108 ARG C C 177.389 0.1 1 434 99 108 ARG CA C 56.395 0.1 1 435 99 108 ARG CB C 29.812 0.1 1 436 100 109 VAL H H 7.869 0.02 1 437 100 109 VAL HG1 H 0.863 0.02 2 438 100 109 VAL HG2 H 1.212 0.02 2 439 100 109 VAL C C 176.754 0.1 1 440 100 109 VAL CA C 62.416 0.1 1 441 100 109 VAL CB C 31.522 0.1 1 442 100 109 VAL N N 117.505 0.2 1 443 101 110 SER H H 7.876 0.02 1 444 101 110 SER C C 175.799 0.1 1 445 101 110 SER CA C 58.567 0.1 1 446 101 110 SER CB C 63.613 0.1 1 447 101 110 SER N N 116.497 0.2 1 448 102 111 MET H H 7.987 0.02 1 449 102 111 MET CA C 55.984 0.1 1 450 102 111 MET CB C 32.129 0.1 1 451 102 111 MET N N 121.774 0.2 1 452 103 112 ILE H H 7.334 0.02 1 453 103 112 ILE N N 123.719 0.2 1 stop_ save_