data_19814 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments Cterminal domain (residues 374-426)of mPannexin 1 ; _BMRB_accession_number 19814 _BMRB_flat_file_name bmr19814.str _Entry_type original _Submission_date 2014-02-24 _Accession_date 2014-02-24 _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 Spagnol Gaelle . . 2 Sorgen Paul L. . 3 Spray David C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 312 "13C chemical shifts" 231 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-12 original BMRB . stop_ _Original_release_date 2014-02-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural order in Pannexin 1 cytoplasmic domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24751934 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spagnol Gaelle . . 2 Sorgen Paul L. . 3 Spray David C. . stop_ _Journal_abbreviation 'Channels (Austin)' _Journal_name_full 'Channels (Austin, Tex.)' _Journal_volume 8 _Journal_issue 2 _Journal_ISSN 1933-6969 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 157 _Page_last 166 _Year 2014 _Details . loop_ _Keyword ATP Caspase-3 'Circular Dichroism' 'Cytoplasmic Domains' NMR Panx1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name mPanx1CT(374-426) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mPanx1CT(374-426), 1' $mPanx1CT(374-426) 'mPanx1CT(374-426), 2' $mPanx1CT(374-426) stop_ _System_molecular_weight 6217.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Cytosolic domain of mPanx1 channel, involved in regulation of the channel opening and closure' stop_ _Database_query_date . _Details 'mPanx1 C-terminal domain, residues 374-426' save_ ######################## # Monomeric polymers # ######################## save_mPanx1CT(374-426) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mPanx1CT(374-426) _Molecular_mass 6217.8 _Mol_thiol_state 'not reported' loop_ _Biological_function 'Cytosolic domain of mPanx1 channel involved in regulation of the channel opening and closure' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; GPLGSMDIIDGKIPTSLQTK GEDQGSQRVEFKDLDLSSEA AANNGEKNSRQRLLNPSC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 MET 7 ASP 8 ILE 9 ILE 10 ASP 11 GLY 12 LYS 13 ILE 14 PRO 15 THR 16 SER 17 LEU 18 GLN 19 THR 20 LYS 21 GLY 22 GLU 23 ASP 24 GLN 25 GLY 26 SER 27 GLN 28 ARG 29 VAL 30 GLU 31 PHE 32 LYS 33 ASP 34 LEU 35 ASP 36 LEU 37 SER 38 SER 39 GLU 40 ALA 41 ALA 42 ALA 43 ASN 44 ASN 45 GLY 46 GLU 47 LYS 48 ASN 49 SER 50 ARG 51 GLN 52 ARG 53 LEU 54 LEU 55 ASN 56 PRO 57 SER 58 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $mPanx1CT(374-426) Mouse 10090 Eukaryota Metazoa Mus musculus Panx1 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 $mPanx1CT(374-426) 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-6-p2 'GST tag' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1x PBS, pH 7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mPanx1CT(374-426) 3 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 11.9 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' PBS 1 X 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2.01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'fitted with a cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 137 . mM pH 7.4 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0 . indirect . . . 0.251449530 water H 1 protons ppm 0 internal direct . . . 1 water N 15 protons ppm 0 . 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 $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCACO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 'mPanx1CT(374-426), 1' _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 HA H 4.450 0.500 1 2 2 2 PRO HB2 H 2.294 0.500 2 3 2 2 PRO HB3 H 1.926 0.500 2 4 2 2 PRO HG2 H 1.918 0.500 2 5 2 2 PRO HG3 H 1.918 0.500 2 6 2 2 PRO HD2 H 3.557 0.500 2 7 2 2 PRO HD3 H 3.557 0.500 2 8 2 2 PRO C C 177.109 0.300 1 9 2 2 PRO CA C 63.222 0.300 1 10 2 2 PRO CB C 31.948 0.300 1 11 2 2 PRO CG C 26.829 0.300 1 12 2 2 PRO CD C 49.516 0.300 1 13 3 3 LEU H H 8.681 0.500 1 14 3 3 LEU HA H 4.313 0.500 1 15 3 3 LEU HB2 H 1.593 0.500 2 16 3 3 LEU HB3 H 1.593 0.500 2 17 3 3 LEU HG H 1.593 0.500 1 18 3 3 LEU HD1 H 0.896 0.500 2 19 3 3 LEU HD2 H 0.828 0.500 2 20 3 3 LEU C C 177.887 0.300 1 21 3 3 LEU CA C 55.654 0.300 1 22 3 3 LEU CB C 41.890 0.300 1 23 3 3 LEU CG C 26.550 0.300 1 24 3 3 LEU CD1 C 24.355 0.300 1 25 3 3 LEU CD2 C 23.072 0.300 1 26 3 3 LEU N N 122.641 0.000 1 27 4 4 GLY H H 8.561 0.500 1 28 4 4 GLY HA2 H 4.022 0.500 2 29 4 4 GLY HA3 H 4.022 0.500 2 30 4 4 GLY C C 174.361 0.300 1 31 4 4 GLY CA C 45.189 0.300 1 32 4 4 GLY N N 110.389 0.000 1 33 5 5 SER H H 8.262 0.500 1 34 5 5 SER HA H 4.382 0.500 1 35 5 5 SER HB2 H 3.847 0.500 2 36 5 5 SER HB3 H 3.847 0.500 2 37 5 5 SER C C 174.375 0.300 1 38 5 5 SER CA C 58.709 0.300 1 39 5 5 SER CB C 63.825 0.300 1 40 5 5 SER N N 115.787 0.000 1 41 6 6 MET H H 8.555 0.500 1 42 6 6 MET HA H 4.516 0.500 1 43 6 6 MET HB2 H 2.099 0.500 2 44 6 6 MET HB3 H 1.972 0.500 2 45 6 6 MET HG2 H 2.595 0.500 2 46 6 6 MET HG3 H 2.500 0.500 2 47 6 6 MET HE H 0.000 0.500 1 48 6 6 MET C C 175.910 0.300 1 49 6 6 MET CA C 55.237 0.300 1 50 6 6 MET CB C 32.454 0.300 1 51 6 6 MET CG C 32.050 0.300 1 52 6 6 MET CE C 0.000 0.300 1 53 6 6 MET N N 121.926 0.000 1 54 7 7 ASP H H 8.300 0.500 1 55 7 7 ASP HA H 4.536 0.500 1 56 7 7 ASP HB2 H 2.530 0.500 2 57 7 7 ASP HB3 H 2.530 0.500 2 58 7 7 ASP C C 175.868 0.300 1 59 7 7 ASP CA C 54.462 0.300 1 60 7 7 ASP CB C 41.179 0.300 1 61 7 7 ASP N N 121.641 0.000 1 62 8 8 ILE H H 8.134 0.500 1 63 8 8 ILE HA H 4.115 0.500 1 64 8 8 ILE HB H 1.817 0.500 1 65 8 8 ILE HG12 H 1.455 0.500 1 66 8 8 ILE HG13 H 1.148 0.500 1 67 8 8 ILE HG2 H 0.818 0.500 1 68 8 8 ILE HD1 H 0.830 0.500 1 69 8 8 ILE C C 176.324 0.300 1 70 8 8 ILE CA C 61.239 0.300 1 71 8 8 ILE CB C 38.346 0.300 1 72 8 8 ILE CG1 C 26.907 0.300 1 73 8 8 ILE CG2 C 16.879 0.300 1 74 8 8 ILE CD1 C 12.327 0.300 1 75 8 8 ILE N N 121.308 0.000 1 76 9 9 ILE H H 8.382 0.500 1 77 9 9 ILE HA H 4.143 0.500 1 78 9 9 ILE HB H 1.827 0.500 1 79 9 9 ILE HG12 H 1.440 0.500 1 80 9 9 ILE HG13 H 1.147 0.500 1 81 9 9 ILE HG2 H 0.845 0.500 1 82 9 9 ILE HD1 H 0.830 0.500 1 83 9 9 ILE C C 176.127 0.300 1 84 9 9 ILE CA C 60.955 0.300 1 85 9 9 ILE CB C 38.615 0.300 1 86 9 9 ILE CG1 C 26.918 0.300 1 87 9 9 ILE CG2 C 16.827 0.300 1 88 9 9 ILE CD1 C 11.951 0.300 1 89 9 9 ILE N N 126.141 0.000 1 90 10 10 ASP H H 8.579 0.500 1 91 10 10 ASP HA H 4.521 0.500 1 92 10 10 ASP HB2 H 2.659 0.500 2 93 10 10 ASP HB3 H 2.659 0.500 2 94 10 10 ASP C C 175.917 0.300 1 95 10 10 ASP CA C 54.447 0.300 1 96 10 10 ASP CB C 40.839 0.300 1 97 10 10 ASP N N 125.167 0.000 1 98 11 11 GLY H H 8.405 0.500 1 99 11 11 GLY HA2 H 3.820 0.500 2 100 11 11 GLY HA3 H 3.820 0.500 2 101 11 11 GLY C C 174.171 0.300 1 102 11 11 GLY CA C 45.591 0.300 1 103 11 11 GLY N N 109.254 0.000 1 104 12 12 LYS H H 8.132 0.500 1 105 12 12 LYS HA H 4.295 0.500 1 106 12 12 LYS HB2 H 1.760 0.500 2 107 12 12 LYS HB3 H 1.760 0.500 2 108 12 12 LYS HG2 H 1.420 0.500 2 109 12 12 LYS HG3 H 1.420 0.500 2 110 12 12 LYS HD2 H 1.640 0.500 2 111 12 12 LYS HD3 H 1.640 0.500 2 112 12 12 LYS HE2 H 3.031 0.500 2 113 12 12 LYS HE3 H 2.922 0.500 2 114 12 12 LYS C C 176.329 0.300 1 115 12 12 LYS CA C 56.119 0.300 1 116 12 12 LYS CB C 32.780 0.300 1 117 12 12 LYS CG C 24.354 0.300 1 118 12 12 LYS CD C 28.744 0.300 1 119 12 12 LYS CE C 41.981 0.300 1 120 12 12 LYS N N 120.789 0.000 1 121 13 13 ILE H H 8.306 0.500 1 122 13 13 ILE HA H 4.402 0.500 1 123 13 13 ILE HB H 1.840 0.500 1 124 13 13 ILE HG12 H 1.505 0.500 1 125 13 13 ILE HG13 H 1.163 0.500 1 126 13 13 ILE HG2 H 0.934 0.500 1 127 13 13 ILE HD1 H 0.837 0.500 1 128 13 13 ILE C C 174.760 0.300 1 129 13 13 ILE CA C 58.847 0.300 1 130 13 13 ILE CB C 38.189 0.300 1 131 13 13 ILE CG1 C 27.050 0.300 1 132 13 13 ILE CG2 C 16.550 0.300 1 133 13 13 ILE CD1 C 12.550 0.300 1 134 13 13 ILE N N 124.436 0.000 1 135 14 14 PRO HA H 4.460 0.500 1 136 14 14 PRO HB2 H 2.305 0.500 2 137 14 14 PRO HB3 H 1.904 0.500 2 138 14 14 PRO HG2 H 2.305 0.500 2 139 14 14 PRO HG3 H 1.971 0.500 2 140 14 14 PRO HD2 H 3.927 0.500 2 141 14 14 PRO HD3 H 3.680 0.500 2 142 14 14 PRO C C 177.102 0.300 1 143 14 14 PRO CA C 63.213 0.300 1 144 14 14 PRO CB C 32.109 0.300 1 145 14 14 PRO CG C 27.114 0.300 1 146 14 14 PRO CD C 51.329 0.300 1 147 15 15 THR H H 8.404 0.500 1 148 15 15 THR HA H 4.236 0.500 1 149 15 15 THR HB H 4.236 0.500 1 150 15 15 THR HG2 H 1.227 0.500 1 151 15 15 THR C C 174.955 0.300 1 152 15 15 THR CA C 62.527 0.300 1 153 15 15 THR CB C 69.880 0.300 1 154 15 15 THR CG2 C 21.550 0.300 1 155 15 15 THR N N 115.378 0.000 1 156 16 16 SER H H 8.418 0.500 1 157 16 16 SER HA H 4.448 0.500 1 158 16 16 SER HB2 H 3.844 0.500 2 159 16 16 SER HB3 H 3.844 0.500 2 160 16 16 SER C C 174.562 0.300 1 161 16 16 SER CA C 58.286 0.300 1 162 16 16 SER CB C 63.772 0.300 1 163 16 16 SER N N 117.986 0.000 1 164 17 17 LEU H H 8.339 0.500 1 165 17 17 LEU HA H 4.320 0.500 1 166 17 17 LEU HB2 H 1.593 0.500 2 167 17 17 LEU HB3 H 1.593 0.500 2 168 17 17 LEU HG H 1.593 0.500 1 169 17 17 LEU HD1 H 0.896 0.500 2 170 17 17 LEU HD2 H 0.826 0.500 2 171 17 17 LEU C C 177.492 0.300 1 172 17 17 LEU CA C 55.175 0.300 1 173 17 17 LEU CB C 42.124 0.300 1 174 17 17 LEU CG C 26.550 0.300 1 175 17 17 LEU CD1 C 24.443 0.300 1 176 17 17 LEU CD2 C 23.001 0.300 1 177 17 17 LEU N N 123.985 0.000 1 178 18 18 GLN H H 8.358 0.500 1 179 18 18 GLN HA H 4.361 0.500 1 180 18 18 GLN HB2 H 2.090 0.500 2 181 18 18 GLN HB3 H 1.991 0.500 2 182 18 18 GLN HG2 H 2.367 0.500 2 183 18 18 GLN HG3 H 2.367 0.500 2 184 18 18 GLN C C 176.232 0.300 1 185 18 18 GLN CA C 55.703 0.300 1 186 18 18 GLN CB C 29.350 0.300 1 187 18 18 GLN CG C 33.727 0.300 1 188 18 18 GLN N N 121.329 0.000 1 189 19 19 THR H H 8.291 0.500 1 190 19 19 THR HA H 4.277 0.500 1 191 19 19 THR HB H 4.277 0.500 1 192 19 19 THR HG2 H 1.170 0.500 1 193 19 19 THR C C 174.569 0.300 1 194 19 19 THR CA C 61.936 0.300 1 195 19 19 THR CB C 69.985 0.300 1 196 19 19 THR CG2 C 21.500 0.300 1 197 19 19 THR N N 116.291 0.000 1 198 20 20 LYS H H 8.509 0.500 1 199 20 20 LYS HA H 4.315 0.500 1 200 20 20 LYS HB2 H 1.739 0.500 2 201 20 20 LYS HB3 H 1.739 0.500 2 202 20 20 LYS HG2 H 1.408 0.500 2 203 20 20 LYS HG3 H 1.408 0.500 2 204 20 20 LYS HD2 H 1.660 0.500 2 205 20 20 LYS HD3 H 1.660 0.500 2 206 20 20 LYS HE2 H 2.960 0.500 2 207 20 20 LYS HE3 H 2.960 0.500 2 208 20 20 LYS C C 176.913 0.300 1 209 20 20 LYS CA C 56.328 0.300 1 210 20 20 LYS CB C 33.021 0.300 1 211 20 20 LYS CG C 24.291 0.300 1 212 20 20 LYS CD C 28.790 0.300 1 213 20 20 LYS CE C 42.003 0.300 1 214 20 20 LYS N N 124.211 0.000 1 215 21 21 GLY H H 8.533 0.500 1 216 21 21 GLY HA2 H 3.982 0.500 2 217 21 21 GLY HA3 H 3.982 0.500 2 218 21 21 GLY C C 174.179 0.300 1 219 21 21 GLY CA C 45.070 0.300 1 220 21 21 GLY N N 110.669 0.000 1 221 22 22 GLU H H 8.461 0.500 1 222 22 22 GLU HA H 4.247 0.500 1 223 22 22 GLU HB2 H 2.038 0.500 2 224 22 22 GLU HB3 H 1.890 0.500 2 225 22 22 GLU HG2 H 2.220 0.500 2 226 22 22 GLU HG3 H 2.220 0.500 2 227 22 22 GLU C C 176.520 0.300 1 228 22 22 GLU CA C 56.369 0.300 1 229 22 22 GLU CB C 30.084 0.300 1 230 22 22 GLU CG C 36.108 0.300 1 231 22 22 GLU N N 120.696 0.000 1 232 23 23 ASP H H 8.562 0.500 1 233 23 23 ASP HA H 4.547 0.500 1 234 23 23 ASP HB2 H 2.647 0.500 2 235 23 23 ASP HB3 H 2.647 0.500 2 236 23 23 ASP C C 176.520 0.300 1 237 23 23 ASP CA C 54.403 0.300 1 238 23 23 ASP CB C 41.080 0.300 1 239 23 23 ASP N N 121.558 0.000 1 240 24 24 GLN H H 8.552 0.500 1 241 24 24 GLN HA H 4.263 0.500 1 242 24 24 GLN HB2 H 2.160 0.500 2 243 24 24 GLN HB3 H 1.960 0.500 2 244 24 24 GLN HG2 H 2.350 0.500 2 245 24 24 GLN HG3 H 2.350 0.500 2 246 24 24 GLN C C 176.900 0.300 1 247 24 24 GLN CA C 56.235 0.300 1 248 24 24 GLN CB C 28.864 0.300 1 249 24 24 GLN CG C 33.667 0.300 1 250 24 24 GLN N N 121.558 0.000 1 251 25 25 GLY H H 8.573 0.500 1 252 25 25 GLY HA2 H 3.938 0.500 2 253 25 25 GLY HA3 H 3.938 0.500 2 254 25 25 GLY C C 174.560 0.300 1 255 25 25 GLY CA C 45.189 0.300 1 256 25 25 GLY N N 109.735 0.000 1 257 26 26 SER H H 8.262 0.500 1 258 26 26 SER HA H 4.382 0.500 1 259 26 26 SER HB2 H 3.847 0.500 2 260 26 26 SER HB3 H 3.847 0.500 2 261 26 26 SER C C 174.576 0.300 1 262 26 26 SER CA C 58.624 0.300 1 263 26 26 SER CB C 63.788 0.300 1 264 26 26 SER N N 115.787 0.000 1 265 27 27 GLN H H 8.462 0.500 1 266 27 27 GLN HA H 4.306 0.500 1 267 27 27 GLN HB2 H 2.081 0.500 2 268 27 27 GLN HB3 H 1.963 0.500 2 269 27 27 GLN HG2 H 2.349 0.500 2 270 27 27 GLN HG3 H 2.349 0.500 2 271 27 27 GLN C C 175.749 0.300 1 272 27 27 GLN CA C 55.673 0.300 1 273 27 27 GLN CB C 29.294 0.300 1 274 27 27 GLN CG C 33.670 0.300 1 275 27 27 GLN N N 122.017 0.000 1 276 28 28 ARG H H 8.394 0.500 1 277 28 28 ARG HA H 4.308 0.500 1 278 28 28 ARG HB2 H 1.786 0.500 2 279 28 28 ARG HB3 H 1.786 0.500 2 280 28 28 ARG HG2 H 1.595 0.500 2 281 28 28 ARG HG3 H 1.595 0.500 2 282 28 28 ARG HD2 H 3.165 0.500 2 283 28 28 ARG HD3 H 3.165 0.500 2 284 28 28 ARG C C 176.135 0.300 1 285 28 28 ARG CA C 56.106 0.300 1 286 28 28 ARG CB C 30.660 0.300 1 287 28 28 ARG CG C 26.838 0.300 1 288 28 28 ARG CD C 43.204 0.300 1 289 28 28 ARG N N 123.014 0.000 1 290 29 29 VAL H H 8.359 0.500 1 291 29 29 VAL HA H 4.019 0.500 1 292 29 29 VAL HB H 1.962 0.500 1 293 29 29 VAL HG1 H 0.886 0.500 2 294 29 29 VAL HG2 H 0.816 0.500 2 295 29 29 VAL C C 175.938 0.300 1 296 29 29 VAL CA C 62.541 0.300 1 297 29 29 VAL CB C 32.590 0.300 1 298 29 29 VAL CG1 C 20.375 0.300 1 299 29 29 VAL CG2 C 20.375 0.300 1 300 29 29 VAL N N 122.971 0.000 1 301 30 30 GLU H H 8.592 0.500 1 302 30 30 GLU HA H 4.216 0.500 1 303 30 30 GLU HB2 H 1.920 0.500 2 304 30 30 GLU HB3 H 1.800 0.500 2 305 30 30 GLU HG2 H 2.180 0.500 2 306 30 30 GLU HG3 H 2.077 0.500 2 307 30 30 GLU C C 175.940 0.300 1 308 30 30 GLU CA C 56.260 0.300 1 309 30 30 GLU CB C 30.274 0.300 1 310 30 30 GLU CG C 35.935 0.300 1 311 30 30 GLU N N 125.167 0.000 1 312 31 31 PHE H H 8.445 0.500 1 313 31 31 PHE HA H 4.552 0.500 1 314 31 31 PHE HB2 H 3.083 0.500 2 315 31 31 PHE HB3 H 2.998 0.500 2 316 31 31 PHE C C 175.550 0.300 1 317 31 31 PHE CA C 58.015 0.300 1 318 31 31 PHE CB C 39.404 0.300 1 319 31 31 PHE N N 122.350 0.000 1 320 32 32 LYS H H 8.257 0.500 1 321 32 32 LYS HA H 4.227 0.500 1 322 32 32 LYS HB2 H 1.743 0.500 2 323 32 32 LYS HB3 H 1.743 0.500 2 324 32 32 LYS HG2 H 1.324 0.500 2 325 32 32 LYS HG3 H 1.324 0.500 2 326 32 32 LYS HD2 H 1.616 0.500 2 327 32 32 LYS HD3 H 1.616 0.500 2 328 32 32 LYS HE2 H 2.920 0.500 2 329 32 32 LYS HE3 H 2.920 0.500 2 330 32 32 LYS C C 175.545 0.300 1 331 32 32 LYS CA C 56.193 0.300 1 332 32 32 LYS CB C 33.173 0.300 1 333 32 32 LYS CG C 24.110 0.300 1 334 32 32 LYS CD C 28.777 0.300 1 335 32 32 LYS CE C 42.037 0.300 1 336 32 32 LYS N N 123.483 0.000 1 337 33 33 ASP H H 8.325 0.500 1 338 33 33 ASP HA H 4.481 0.500 1 339 33 33 ASP HB2 H 2.703 0.500 2 340 33 33 ASP HB3 H 2.536 0.500 2 341 33 33 ASP C C 176.204 0.300 1 342 33 33 ASP CA C 54.422 0.300 1 343 33 33 ASP CB C 40.920 0.300 1 344 33 33 ASP N N 121.598 0.000 1 345 34 34 LEU H H 8.196 0.500 1 346 34 34 LEU HA H 4.238 0.500 1 347 34 34 LEU HB2 H 1.506 0.500 2 348 34 34 LEU HB3 H 1.506 0.500 2 349 34 34 LEU HG H 1.506 0.500 1 350 34 34 LEU HD1 H 0.772 0.500 2 351 34 34 LEU HD2 H 0.772 0.500 2 352 34 34 LEU C C 177.102 0.300 1 353 34 34 LEU CA C 55.285 0.300 1 354 34 34 LEU CB C 42.425 0.300 1 355 34 34 LEU CG C 26.540 0.300 1 356 34 34 LEU CD1 C 24.502 0.300 1 357 34 34 LEU CD2 C 23.056 0.300 1 358 34 34 LEU N N 122.707 0.000 1 359 35 35 ASP H H 8.452 0.500 1 360 35 35 ASP HA H 4.579 0.500 1 361 35 35 ASP HB2 H 2.740 0.500 2 362 35 35 ASP HB3 H 2.600 0.500 2 363 35 35 ASP C C 176.511 0.300 1 364 35 35 ASP CA C 54.112 0.300 1 365 35 35 ASP CB C 40.676 0.300 1 366 35 35 ASP N N 121.385 0.000 1 367 36 36 LEU H H 8.332 0.500 1 368 36 36 LEU HA H 4.320 0.500 1 369 36 36 LEU HB2 H 1.603 0.500 2 370 36 36 LEU HB3 H 1.603 0.500 2 371 36 36 LEU HG H 1.603 0.500 1 372 36 36 LEU HD1 H 0.826 0.500 2 373 36 36 LEU HD2 H 0.826 0.500 2 374 36 36 LEU C C 178.076 0.300 1 375 36 36 LEU CA C 55.127 0.300 1 376 36 36 LEU CB C 41.862 0.300 1 377 36 36 LEU CG C 26.550 0.300 1 378 36 36 LEU CD1 C 24.860 0.300 1 379 36 36 LEU CD2 C 22.550 0.300 1 380 36 36 LEU N N 123.694 0.000 1 381 37 37 SER H H 8.438 0.500 1 382 37 37 SER HA H 4.373 0.500 1 383 37 37 SER HB2 H 3.880 0.500 2 384 37 37 SER HB3 H 3.880 0.500 2 385 37 37 SER C C 175.153 0.300 1 386 37 37 SER CA C 59.281 0.300 1 387 37 37 SER CB C 63.788 0.300 1 388 37 37 SER N N 116.678 0.000 1 389 38 38 SER H H 8.379 0.500 1 390 38 38 SER HA H 4.373 0.500 1 391 38 38 SER HB2 H 3.881 0.500 2 392 38 38 SER HB3 H 3.881 0.500 2 393 38 38 SER C C 175.161 0.300 1 394 38 38 SER CA C 59.421 0.300 1 395 38 38 SER CB C 63.564 0.300 1 396 38 38 SER N N 118.111 0.000 1 397 39 39 GLU H H 8.402 0.500 1 398 39 39 GLU HA H 4.240 0.500 1 399 39 39 GLU HB2 H 2.035 0.500 2 400 39 39 GLU HB3 H 1.940 0.500 2 401 39 39 GLU HG2 H 2.224 0.500 2 402 39 39 GLU HG3 H 2.224 0.500 2 403 39 39 GLU C C 176.914 0.300 1 404 39 39 GLU CA C 57.112 0.300 1 405 39 39 GLU CB C 29.936 0.300 1 406 39 39 GLU CG C 36.050 0.300 1 407 39 39 GLU N N 122.770 0.000 1 408 40 40 ALA H H 8.201 0.500 1 409 40 40 ALA HA H 4.207 0.500 1 410 40 40 ALA HB H 1.394 0.500 1 411 40 40 ALA C C 178.272 0.300 1 412 40 40 ALA CA C 53.175 0.300 1 413 40 40 ALA CB C 18.746 0.300 1 414 40 40 ALA N N 124.217 0.000 1 415 41 41 ALA H H 8.189 0.500 1 416 41 41 ALA HA H 4.225 0.500 1 417 41 41 ALA HB H 1.394 0.500 1 418 41 41 ALA C C 178.083 0.300 1 419 41 41 ALA CA C 53.026 0.300 1 420 41 41 ALA CB C 18.763 0.300 1 421 41 41 ALA N N 122.449 0.000 1 422 42 42 ALA H H 8.145 0.500 1 423 42 42 ALA HA H 4.258 0.500 1 424 42 42 ALA HB H 1.393 0.500 1 425 42 42 ALA C C 177.896 0.300 1 426 42 42 ALA CA C 52.956 0.300 1 427 42 42 ALA CB C 18.772 0.300 1 428 42 42 ALA N N 122.397 0.000 1 429 43 43 ASN H H 8.342 0.500 1 430 43 43 ASN HA H 4.669 0.500 1 431 43 43 ASN HB2 H 2.835 0.500 2 432 43 43 ASN HB3 H 2.835 0.500 2 433 43 43 ASN C C 175.349 0.300 1 434 43 43 ASN CA C 53.217 0.300 1 435 43 43 ASN CB C 38.704 0.300 1 436 43 43 ASN N N 117.450 0.000 1 437 44 44 ASN H H 8.419 0.500 1 438 44 44 ASN HA H 4.636 0.500 1 439 44 44 ASN HB2 H 2.891 0.500 2 440 44 44 ASN HB3 H 2.774 0.500 2 441 44 44 ASN C C 175.933 0.300 1 442 44 44 ASN CA C 53.627 0.300 1 443 44 44 ASN CB C 38.699 0.300 1 444 44 44 ASN N N 119.257 0.000 1 445 45 45 GLY H H 8.448 0.500 1 446 45 45 GLY HA2 H 3.867 0.500 2 447 45 45 GLY HA3 H 3.867 0.500 2 448 45 45 GLY C C 174.576 0.300 1 449 45 45 GLY CA C 45.671 0.300 1 450 45 45 GLY N N 108.998 0.000 1 451 46 46 GLU H H 8.287 0.500 1 452 46 46 GLU HA H 4.214 0.500 1 453 46 46 GLU HB2 H 2.220 0.500 2 454 46 46 GLU HB3 H 1.928 0.500 2 455 46 46 GLU HG2 H 2.300 0.500 2 456 46 46 GLU HG3 H 2.300 0.500 2 457 46 46 GLU C C 177.102 0.300 1 458 46 46 GLU CA C 56.822 0.300 1 459 46 46 GLU CB C 30.025 0.300 1 460 46 46 GLU CG C 36.312 0.300 1 461 46 46 GLU N N 120.943 0.000 1 462 47 47 LYS H H 8.462 0.500 1 463 47 47 LYS HA H 4.241 0.500 1 464 47 47 LYS HB2 H 1.769 0.500 2 465 47 47 LYS HB3 H 1.769 0.500 2 466 47 47 LYS HG2 H 1.397 0.500 2 467 47 47 LYS HG3 H 1.397 0.500 2 468 47 47 LYS HD2 H 1.652 0.500 2 469 47 47 LYS HD3 H 1.652 0.500 2 470 47 47 LYS HE2 H 2.959 0.500 2 471 47 47 LYS HE3 H 2.959 0.500 2 472 47 47 LYS C C 176.907 0.300 1 473 47 47 LYS CA C 56.947 0.300 1 474 47 47 LYS CB C 32.561 0.300 1 475 47 47 LYS CG C 24.377 0.300 1 476 47 47 LYS CD C 28.810 0.300 1 477 47 47 LYS CE C 42.027 0.300 1 478 47 47 LYS N N 122.017 0.000 1 479 48 48 ASN H H 8.503 0.500 1 480 48 48 ASN HA H 4.671 0.500 1 481 48 48 ASN HB2 H 2.866 0.500 2 482 48 48 ASN HB3 H 2.759 0.500 2 483 48 48 ASN C C 175.724 0.300 1 484 48 48 ASN CA C 53.460 0.300 1 485 48 48 ASN CB C 38.682 0.300 1 486 48 48 ASN N N 118.983 0.000 1 487 49 49 SER H H 8.322 0.500 1 488 49 49 SER HA H 4.318 0.500 1 489 49 49 SER HB2 H 3.889 0.500 2 490 49 49 SER HB3 H 3.889 0.500 2 491 49 49 SER C C 175.063 0.300 1 492 49 49 SER CA C 59.400 0.300 1 493 49 49 SER CB C 63.764 0.300 1 494 49 49 SER N N 116.308 0.000 1 495 50 50 ARG H H 8.379 0.500 1 496 50 50 ARG HA H 4.226 0.500 1 497 50 50 ARG HB2 H 1.855 0.500 2 498 50 50 ARG HB3 H 1.782 0.500 2 499 50 50 ARG HG2 H 1.627 0.500 2 500 50 50 ARG HG3 H 1.627 0.500 2 501 50 50 ARG HD2 H 3.175 0.500 2 502 50 50 ARG HD3 H 3.175 0.500 2 503 50 50 ARG C C 176.817 0.300 1 504 50 50 ARG CA C 56.919 0.300 1 505 50 50 ARG CB C 30.122 0.300 1 506 50 50 ARG CG C 26.937 0.300 1 507 50 50 ARG CD C 43.193 0.300 1 508 50 50 ARG N N 122.621 0.000 1 509 51 51 GLN H H 8.301 0.500 1 510 51 51 GLN HA H 4.198 0.500 1 511 51 51 GLN HB2 H 2.160 0.500 2 512 51 51 GLN HB3 H 1.960 0.500 2 513 51 51 GLN HG2 H 2.333 0.500 2 514 51 51 GLN HG3 H 2.333 0.500 2 515 51 51 GLN C C 176.324 0.300 1 516 51 51 GLN CA C 56.247 0.300 1 517 51 51 GLN CB C 28.981 0.300 1 518 51 51 GLN CG C 33.550 0.300 1 519 51 51 GLN N N 120.567 0.000 1 520 52 52 ARG H H 8.292 0.500 1 521 52 52 ARG HA H 4.234 0.500 1 522 52 52 ARG HB2 H 1.800 0.500 2 523 52 52 ARG HB3 H 1.800 0.500 2 524 52 52 ARG HG2 H 1.620 0.500 2 525 52 52 ARG HG3 H 1.620 0.500 2 526 52 52 ARG HD2 H 3.170 0.500 2 527 52 52 ARG HD3 H 3.170 0.500 2 528 52 52 ARG C C 176.331 0.300 1 529 52 52 ARG CA C 56.349 0.300 1 530 52 52 ARG CB C 30.637 0.300 1 531 52 52 ARG CG C 26.883 0.300 1 532 52 52 ARG CD C 43.139 0.300 1 533 52 52 ARG N N 121.932 0.000 1 534 53 53 LEU H H 8.196 0.500 1 535 53 53 LEU HA H 4.300 0.500 1 536 53 53 LEU HB2 H 1.597 0.500 2 537 53 53 LEU HB3 H 1.597 0.500 2 538 53 53 LEU HG H 1.597 0.500 1 539 53 53 LEU HD1 H 0.885 0.500 2 540 53 53 LEU HD2 H 0.813 0.500 2 541 53 53 LEU C C 177.297 0.300 1 542 53 53 LEU CA C 55.104 0.300 1 543 53 53 LEU CB C 41.977 0.300 1 544 53 53 LEU CG C 26.550 0.300 1 545 53 53 LEU CD1 C 24.523 0.300 1 546 53 53 LEU CD2 C 22.986 0.300 1 547 53 53 LEU N N 122.708 0.000 1 548 54 54 LEU H H 8.161 0.500 1 549 54 54 LEU HA H 4.292 0.500 1 550 54 54 LEU HB2 H 1.496 0.500 2 551 54 54 LEU HB3 H 1.496 0.500 2 552 54 54 LEU HG H 1.485 0.500 1 553 54 54 LEU HD1 H 0.885 0.500 2 554 54 54 LEU HD2 H 0.798 0.500 2 555 54 54 LEU C C 176.712 0.300 1 556 54 54 LEU CA C 55.031 0.300 1 557 54 54 LEU CB C 42.384 0.300 1 558 54 54 LEU CG C 26.550 0.300 1 559 54 54 LEU CD1 C 24.462 0.300 1 560 54 54 LEU CD2 C 22.915 0.300 1 561 54 54 LEU N N 122.246 0.000 1 562 55 55 ASN H H 8.400 0.500 1 563 55 55 ASN HA H 4.944 0.500 1 564 55 55 ASN HB2 H 2.798 0.500 2 565 55 55 ASN HB3 H 2.629 0.500 2 566 55 55 ASN C C 174.178 0.300 1 567 55 55 ASN CA C 51.286 0.300 1 568 55 55 ASN CB C 38.738 0.300 1 569 55 55 ASN N N 119.892 0.000 1 570 56 56 PRO HA H 4.437 0.500 1 571 56 56 PRO HB2 H 2.287 0.500 2 572 56 56 PRO HB3 H 2.287 0.500 2 573 56 56 PRO HG2 H 1.998 0.500 2 574 56 56 PRO HG3 H 1.998 0.500 2 575 56 56 PRO HD2 H 3.687 0.500 2 576 56 56 PRO HD3 H 3.687 0.500 2 577 56 56 PRO C C 176.919 0.300 1 578 56 56 PRO CA C 63.238 0.300 1 579 56 56 PRO CB C 32.085 0.300 1 580 56 56 PRO CG C 26.898 0.300 1 581 56 56 PRO CD C 50.677 0.300 1 582 57 57 SER H H 8.540 0.500 1 583 57 57 SER HA H 4.448 0.500 1 584 57 57 SER HB2 H 3.879 0.500 2 585 57 57 SER HB3 H 3.879 0.500 2 586 57 57 SER C C 173.588 0.300 1 587 57 57 SER CA C 58.336 0.300 1 588 57 57 SER CB C 63.794 0.300 1 589 57 57 SER N N 116.532 0.000 1 590 58 58 CYS H H 8.014 0.500 1 591 58 58 CYS HA H 4.361 0.500 1 592 58 58 CYS HB2 H 2.910 0.500 2 593 58 58 CYS HB3 H 2.910 0.500 2 594 58 58 CYS C C 178.649 0.300 1 595 58 58 CYS CA C 59.441 0.300 1 596 58 58 CYS CB C 28.706 0.300 1 597 58 58 CYS N N 124.830 0.000 1 stop_ save_