data_11583 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of rat P2X4 receptor head domain ; _BMRB_accession_number 11583 _BMRB_flat_file_name bmr11583.str _Entry_type original _Submission_date 2014-11-12 _Accession_date 2014-11-12 _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 Abe Yoshito . . 2 Igawa Tatsuhiro . . 3 Tsuda Makoto . . 4 Inoue Kazuhide . . 5 Ueda Tadashi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 297 "13C chemical shifts" 227 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-27 original author . stop_ _Original_release_date 2015-01-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of rat P2X4 receptor head domain involved in inhibitory metal binding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Igawa Tatsuhiro . . 2 Abe Yoshito . . 3 Tsuda Makoto . . 4 Inoue Kazuhide . . 5 Ueda Tadashi . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P2XHD monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P2XHD monomer' $P2XHD stop_ _System_molecular_weight 7006 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_P2XHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P2XHD _Molecular_mass 6066.745 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; MQTQSTCPEIPDKTSICNSD ADCTPGSVDTHSSGVATGRC VPFNESVKTCEVAAWCPV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 110 MET 2 111 GLN 3 112 THR 4 113 GLN 5 114 SER 6 115 THR 7 116 CYS 8 117 PRO 9 118 GLU 10 119 ILE 11 120 PRO 12 121 ASP 13 122 LYS 14 123 THR 15 124 SER 16 125 ILE 17 126 CYS 18 127 ASN 19 128 SER 20 129 ASP 21 130 ALA 22 131 ASP 23 132 CYS 24 133 THR 25 134 PRO 26 135 GLY 27 136 SER 28 137 VAL 29 138 ASP 30 139 THR 31 140 HIS 32 141 SER 33 142 SER 34 143 GLY 35 144 VAL 36 145 ALA 37 146 THR 38 147 GLY 39 148 ARG 40 149 CYS 41 150 VAL 42 151 PRO 43 152 PHE 44 153 ASN 45 154 GLU 46 155 SER 47 156 VAL 48 157 LYS 49 158 THR 50 159 CYS 51 160 GLU 52 161 VAL 53 162 ALA 54 163 ALA 55 164 TRP 56 165 CYS 57 166 PRO 58 167 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2RUP "Solution Structure Of Rat P2x4 Receptor Head Domain" 100.00 58 100.00 100.00 8.08e-33 EMBL CAA61037 "P2X receptor [Rattus norvegicus]" 98.28 388 100.00 100.00 2.58e-31 EMBL CAA62607 "ligand gated ATP receptor [Rattus norvegicus]" 98.28 388 100.00 100.00 2.48e-31 EMBL CAA63778 "P2X receptor [Rattus norvegicus]" 98.28 388 100.00 100.00 2.61e-31 GB AAA99777 "P2x4 [Rattus norvegicus]" 98.28 388 100.00 100.00 2.61e-31 GB AAH78792 "Purinergic receptor P2X, ligand-gated ion channel 4 [Rattus norvegicus]" 98.28 388 100.00 100.00 2.61e-31 GB EDM13668 "purinergic receptor P2X, ligand-gated ion channel 4, isoform CRA_a [Rattus norvegicus]" 98.28 388 100.00 100.00 2.61e-31 GB EDM13669 "purinergic receptor P2X, ligand-gated ion channel 4, isoform CRA_b [Rattus norvegicus]" 98.28 287 100.00 100.00 1.19e-31 GB EDM13670 "purinergic receptor P2X, ligand-gated ion channel 4, isoform CRA_c [Rattus norvegicus]" 98.28 361 100.00 100.00 2.36e-31 PRF 2124312A "purinoceptor P2X4" 98.28 388 100.00 100.00 2.48e-31 REF NP_113782 "P2X purinoceptor 4 [Rattus norvegicus]" 98.28 388 100.00 100.00 2.58e-31 SP P51577 "RecName: Full=P2X purinoceptor 4; Short=P2X4; AltName: Full=ATP receptor; AltName: Full=Purinergic receptor" 98.28 388 100.00 100.00 2.61e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $P2XHD 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 $P2XHD 'recombinant technology' . Escherichia coli . pET-22b(+) 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 $P2XHD 0.5 mM '[U-99% 13C; U-99% 15N]' Urea 50 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'Hokkaido University' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 temperature 297 . K pH 5.0 . pH pressure 1 . atm 'ionic strength' 0 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 aliphatic' '2D 1H-13C HSQC aromatic' 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 'P2XHD monomer' _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 1 110 1 MET HA H 4.419 0.025 1 2 110 1 MET HB2 H 2.045 0.024 2 3 110 1 MET HB3 H 2.045 0.024 2 4 110 1 MET HG2 H 2.482 0.02 2 5 110 1 MET HG3 H 2.482 0.02 2 6 110 1 MET HE H 2.065 0.02 1 7 110 1 MET C C 175.947 0.1 1 8 110 1 MET CA C 55.919 0.269 1 9 110 1 MET CB C 31.989 0.106 1 10 110 1 MET CG C 32.163 0.1 1 11 110 1 MET CE C 16.967 0.1 1 12 111 2 GLN H H 8.195 0.004 1 13 111 2 GLN HA H 5.076 0.012 1 14 111 2 GLN HB2 H 2.073 0.009 2 15 111 2 GLN HB3 H 2.073 0.009 2 16 111 2 GLN HG2 H 2.27 0.006 2 17 111 2 GLN HG3 H 2.27 0.006 2 18 111 2 GLN HE21 H 6.772 0.02 1 19 111 2 GLN HE22 H 7.799 0.003 1 20 111 2 GLN C C 175.627 0.062 1 21 111 2 GLN CA C 55.262 0.078 1 22 111 2 GLN CB C 34.098 0.186 1 23 111 2 GLN CG C 34.506 0.218 1 24 111 2 GLN N N 119.686 0.062 1 25 111 2 GLN NE2 N 114.661 0.2 1 26 112 3 THR H H 8.82 0.005 1 27 112 3 THR HA H 4.713 0.004 1 28 112 3 THR HB H 4.055 0.011 1 29 112 3 THR HG2 H 1.201 0.02 1 30 112 3 THR C C 173.448 0.1 1 31 112 3 THR CA C 60.4 0.111 1 32 112 3 THR CB C 71.947 0.026 1 33 112 3 THR CG2 C 21.351 0.601 1 34 112 3 THR N N 112.042 0.2 1 35 113 4 GLN H H 8.423 0.003 1 36 113 4 GLN HA H 3.871 0.013 1 37 113 4 GLN HB2 H 1.543 0.035 1 38 113 4 GLN HB3 H 1.185 0.027 1 39 113 4 GLN HG2 H 0.856 0.017 2 40 113 4 GLN HG3 H 0.856 0.017 2 41 113 4 GLN C C 174.758 0.1 1 42 113 4 GLN CA C 56.599 0.032 1 43 113 4 GLN CB C 27.613 0.425 1 44 113 4 GLN CG C 33.162 0.078 1 45 113 4 GLN N N 124.465 0.2 1 46 114 5 SER H H 8.271 0.003 1 47 114 5 SER HA H 4.566 0.028 1 48 114 5 SER HB2 H 3.884 0.02 2 49 114 5 SER HB3 H 3.884 0.02 2 50 114 5 SER C C 173.929 0.1 1 51 114 5 SER CA C 56.45 0.1 1 52 114 5 SER CB C 63.021 0.405 1 53 114 5 SER N N 122.463 0.2 1 54 115 6 THR H H 8.33 0.006 1 55 115 6 THR HA H 5.903 0.009 1 56 115 6 THR HB H 3.922 0.018 1 57 115 6 THR HG2 H 1.029 0.001 1 58 115 6 THR C C 174.927 0.039 1 59 115 6 THR CA C 58.895 0.199 1 60 115 6 THR CB C 70.799 0.11 1 61 115 6 THR CG2 C 21.909 0.1 1 62 115 6 THR N N 110.702 0.039 1 63 116 7 CYS H H 9.254 0.008 1 64 116 7 CYS HA H 5.349 0.017 1 65 116 7 CYS HB2 H 3.612 0.013 1 66 116 7 CYS HB3 H 3.491 0.009 1 67 116 7 CYS CA C 53.895 0.194 1 68 116 7 CYS CB C 38.383 0.184 1 69 116 7 CYS N N 114.435 0.2 1 70 117 8 PRO HB2 H 1.865 0.032 2 71 117 8 PRO HB3 H 1.865 0.032 2 72 117 8 PRO HG2 H 2.189 0.046 1 73 117 8 PRO HG3 H 2.003 0.02 1 74 117 8 PRO HD2 H 4.168 0.026 1 75 117 8 PRO HD3 H 3.865 0.02 1 76 117 8 PRO C C 176.181 0.1 1 77 117 8 PRO CA C 62.765 0.026 1 78 117 8 PRO CB C 32.343 0.139 1 79 117 8 PRO CG C 27.897 0.212 1 80 117 8 PRO CD C 51.585 0.112 1 81 118 9 GLU H H 7.453 0.003 1 82 118 9 GLU HA H 4.056 0.022 1 83 118 9 GLU HB2 H 2.411 0.037 2 84 118 9 GLU HB3 H 2.411 0.037 2 85 118 9 GLU HG2 H 2.919 0.016 2 86 118 9 GLU HG3 H 2.919 0.016 2 87 118 9 GLU C C 176.662 0.045 1 88 118 9 GLU CA C 55.973 0.047 1 89 118 9 GLU CB C 30.911 0.216 1 90 118 9 GLU CG C 34.94 0.396 1 91 118 9 GLU N N 119.592 0.045 1 92 119 10 ILE H H 7.884 0.008 1 93 119 10 ILE HA H 3.661 0.02 1 94 119 10 ILE HB H 1.517 0.017 1 95 119 10 ILE HG12 H 1.375 0.014 1 96 119 10 ILE HG13 H 1.239 0.003 1 97 119 10 ILE HG2 H 0.758 0.018 1 98 119 10 ILE HD1 H 0.758 0.003 1 99 119 10 ILE CA C 59.07 0.213 1 100 119 10 ILE CB C 37.662 0.343 1 101 119 10 ILE CG1 C 27.905 0.133 1 102 119 10 ILE CG2 C 16.98 0.115 1 103 119 10 ILE CD1 C 12.389 0.702 1 104 119 10 ILE N N 118.822 0.2 1 105 120 11 PRO HA H 3.861 0.029 1 106 120 11 PRO HB2 H 1.608 0.011 2 107 120 11 PRO HB3 H 1.608 0.011 2 108 120 11 PRO HG2 H 1.088 0.021 1 109 120 11 PRO HG3 H 1.619 0.005 1 110 120 11 PRO HD2 H 2.739 0.01 1 111 120 11 PRO HD3 H 1.759 0.013 1 112 120 11 PRO C C 174.506 0.1 1 113 120 11 PRO CA C 64.399 0.02 1 114 120 11 PRO CB C 31.486 0.171 1 115 120 11 PRO CG C 28.031 0.083 1 116 120 11 PRO CD C 50.171 0.319 1 117 121 12 ASP H H 8.125 0.003 1 118 121 12 ASP HA H 4.505 0.027 1 119 121 12 ASP HB2 H 2.921 0.004 1 120 121 12 ASP HB3 H 2.706 0.02 1 121 121 12 ASP C C 175.483 0.007 1 122 121 12 ASP CA C 53.286 0.039 1 123 121 12 ASP CB C 42.194 0.282 1 124 121 12 ASP N N 124.268 0.007 1 125 122 13 LYS H H 8.652 0.004 1 126 122 13 LYS HA H 4.095 0.02 1 127 122 13 LYS HB2 H 1.927 0.022 2 128 122 13 LYS HB3 H 1.927 0.022 2 129 122 13 LYS HG2 H 1.49 0.013 2 130 122 13 LYS HG3 H 1.49 0.013 2 131 122 13 LYS HD2 H 1.691 0.015 2 132 122 13 LYS HD3 H 1.691 0.015 2 133 122 13 LYS HE2 H 2.997 0.009 2 134 122 13 LYS HE3 H 2.997 0.009 2 135 122 13 LYS C C 177.959 0.1 1 136 122 13 LYS CA C 59.836 0.091 1 137 122 13 LYS CB C 32.13 0.275 1 138 122 13 LYS CG C 24.647 0.235 1 139 122 13 LYS CD C 29.305 0.065 1 140 122 13 LYS CE C 42.098 0.156 1 141 122 13 LYS N N 119.46 0.2 1 142 123 14 THR H H 8.281 0.007 1 143 123 14 THR HA H 4.433 0.009 1 144 123 14 THR HB H 4.458 0.006 1 145 123 14 THR HG2 H 1.262 0.016 1 146 123 14 THR C C 175.137 0.1 1 147 123 14 THR CA C 62.753 0.037 1 148 123 14 THR CB C 70.075 0.265 1 149 123 14 THR CG2 C 22.223 0.271 1 150 123 14 THR N N 107.351 0.2 1 151 124 15 SER H H 8.003 0.006 1 152 124 15 SER HA H 4.577 0.008 1 153 124 15 SER HB2 H 4.056 0.008 1 154 124 15 SER HB3 H 3.766 0.006 1 155 124 15 SER C C 173.806 0.1 1 156 124 15 SER CA C 58.309 0.235 1 157 124 15 SER CB C 66.764 0.047 1 158 124 15 SER N N 117.081 0.2 1 159 125 16 ILE H H 7.159 0.003 1 160 125 16 ILE HA H 4.454 0.01 1 161 125 16 ILE HB H 1.664 0.008 1 162 125 16 ILE HG12 H 1.007 0.013 2 163 125 16 ILE HG13 H 1.007 0.013 2 164 125 16 ILE HG2 H 0.958 0.011 1 165 125 16 ILE HD1 H 0.735 0.023 1 166 125 16 ILE C C 175.549 0.049 1 167 125 16 ILE CA C 62.729 0.257 1 168 125 16 ILE CB C 38.815 0.459 1 169 125 16 ILE CG1 C 28.567 0.411 1 170 125 16 ILE CG2 C 17.356 0.245 1 171 125 16 ILE CD1 C 13.263 0.145 1 172 125 16 ILE N N 121.131 0.049 1 173 126 17 CYS H H 8.549 0.005 1 174 126 17 CYS HA H 4.995 0.014 1 175 126 17 CYS HB2 H 3.364 0.003 1 176 126 17 CYS HB3 H 3.082 0.011 1 177 126 17 CYS C C 171.465 0.081 1 178 126 17 CYS CA C 52.97 0.127 1 179 126 17 CYS CB C 48.452 0.222 1 180 126 17 CYS N N 122.01 0.081 1 181 127 18 ASN H H 9.511 0.004 1 182 127 18 ASN HA H 4.924 0.013 1 183 127 18 ASN HB2 H 2.766 0.009 2 184 127 18 ASN HB3 H 2.766 0.009 2 185 127 18 ASN HD21 H 6.929 0.02 1 186 127 18 ASN HD22 H 7.862 0.008 1 187 127 18 ASN C C 174.639 0.1 1 188 127 18 ASN CA C 53.986 0.185 1 189 127 18 ASN CB C 41.505 0.125 1 190 127 18 ASN N N 116.718 0.2 1 191 127 18 ASN ND2 N 114.926 0.2 1 192 128 19 SER H H 8.354 0.004 1 193 128 19 SER HA H 4.658 0.036 1 194 128 19 SER HB2 H 4.107 0.023 1 195 128 19 SER HB3 H 3.895 0.009 1 196 128 19 SER C C 174.24 0.011 1 197 128 19 SER CA C 57.042 0.096 1 198 128 19 SER CB C 65.889 0.264 1 199 128 19 SER N N 115.204 0.011 1 200 129 20 ASP H H 8.897 0.004 1 201 129 20 ASP HA H 4.128 0.015 1 202 129 20 ASP HB2 H 3.099 0.02 1 203 129 20 ASP HB3 H 2.645 0.01 1 204 129 20 ASP C C 176.549 0.1 1 205 129 20 ASP CA C 57.99 0.108 1 206 129 20 ASP CB C 39.656 0.249 1 207 129 20 ASP N N 122.858 0.2 1 208 130 21 ALA H H 7.689 0.007 1 209 130 21 ALA HA H 4.132 0.006 1 210 130 21 ALA HB H 1.353 0.008 1 211 130 21 ALA C C 178.475 0.074 1 212 130 21 ALA CA C 54.119 0.138 1 213 130 21 ALA CB C 18.329 0.151 1 214 130 21 ALA N N 118.273 0.074 1 215 131 22 ASP H H 7.62 0.006 1 216 131 22 ASP HA H 4.592 0.017 1 217 131 22 ASP HB2 H 3.127 0.029 1 218 131 22 ASP HB3 H 2.94 0.01 1 219 131 22 ASP C C 175.515 0.1 1 220 131 22 ASP CA C 55.559 0.07 1 221 131 22 ASP CB C 42.326 0.169 1 222 131 22 ASP N N 115.342 0.2 1 223 132 23 CYS H H 8.081 0.01 1 224 132 23 CYS HA H 4.907 0.019 1 225 132 23 CYS HB2 H 2.758 0.038 2 226 132 23 CYS HB3 H 2.758 0.038 2 227 132 23 CYS C C 173.556 0.1 1 228 132 23 CYS CA C 53.098 0.114 1 229 132 23 CYS CB C 40.779 0.079 1 230 132 23 CYS N N 120.174 0.2 1 231 133 24 THR H H 8.831 0.003 1 232 133 24 THR HA H 4.735 0.011 1 233 133 24 THR HB H 4.058 0.02 1 234 133 24 THR HG2 H 1.198 0.013 1 235 133 24 THR CA C 60.248 0.042 1 236 133 24 THR CB C 71.797 0.349 1 237 133 24 THR CG2 C 21.706 0.163 1 238 133 24 THR N N 120.985 0.2 1 239 134 25 PRO HA H 4.391 0.02 1 240 134 25 PRO HB2 H 1.966 0.02 2 241 134 25 PRO HB3 H 1.966 0.02 2 242 134 25 PRO HG2 H 2.002 0.025 2 243 134 25 PRO HG3 H 2.002 0.025 2 244 134 25 PRO HD2 H 3.783 0.05 2 245 134 25 PRO HD3 H 3.783 0.05 2 246 134 25 PRO C C 177.594 0.1 1 247 134 25 PRO CA C 63.349 0.051 1 248 134 25 PRO CB C 31.713 0.1 1 249 134 25 PRO CG C 26.967 0.054 1 250 134 25 PRO CD C 50.746 0.1 1 251 135 26 GLY H H 8.897 0.004 1 252 135 26 GLY HA2 H 3.979 0.057 2 253 135 26 GLY HA3 H 3.979 0.057 2 254 135 26 GLY C C 174.222 0.1 1 255 135 26 GLY CA C 45.42 0.13 1 256 135 26 GLY N N 111.083 0.2 1 257 136 27 SER H H 8.103 0.007 1 258 136 27 SER HA H 4.484 0.039 1 259 136 27 SER HB2 H 3.905 0.007 2 260 136 27 SER HB3 H 3.905 0.007 2 261 136 27 SER C C 174.591 0.1 1 262 136 27 SER CA C 58.4 0.036 1 263 136 27 SER CB C 63.99 0.193 1 264 136 27 SER N N 115.518 0.2 1 265 137 28 VAL H H 8.142 0.004 1 266 137 28 VAL HA H 4.144 0.022 1 267 137 28 VAL HB H 2.068 0.009 1 268 137 28 VAL HG1 H 0.894 0.008 1 269 137 28 VAL HG2 H 0.869 0.033 1 270 137 28 VAL C C 176.705 0.1 1 271 137 28 VAL CA C 62.169 0.136 1 272 137 28 VAL CB C 33.079 0.045 1 273 137 28 VAL CG1 C 21.476 0.1 1 274 137 28 VAL CG2 C 20.357 0.344 1 275 137 28 VAL N N 120.92 0.2 1 276 138 29 ASP H H 8.73 0.005 1 277 138 29 ASP HA H 4.773 0.016 1 278 138 29 ASP HB2 H 2.942 0.02 1 279 138 29 ASP HB3 H 2.664 0.015 1 280 138 29 ASP C C 177.003 0.1 1 281 138 29 ASP CA C 52.898 0.069 1 282 138 29 ASP CB C 41.995 0.073 1 283 138 29 ASP N N 127.984 0.2 1 284 139 30 THR H H 8.698 0.099 1 285 139 30 THR HA H 4.046 0.01 1 286 139 30 THR HB H 4.177 0.012 1 287 139 30 THR HG2 H 1.207 0.01 1 288 139 30 THR C C 176.267 0.1 1 289 139 30 THR CA C 64.636 0.203 1 290 139 30 THR CB C 68.701 0.35 1 291 139 30 THR CG2 C 22.105 0.1 1 292 139 30 THR N N 119.893 0.2 1 293 140 31 HIS H H 8.334 0.004 1 294 140 31 HIS HA H 4.549 0.025 1 295 140 31 HIS HB2 H 3.426 0.03 2 296 140 31 HIS HB3 H 3.426 0.03 2 297 140 31 HIS HD2 H 7.363 0.006 1 298 140 31 HIS HE1 H 8.561 0.02 1 299 140 31 HIS C C 175.252 0.1 1 300 140 31 HIS CA C 57.871 0.039 1 301 140 31 HIS CB C 28.141 0.084 1 302 140 31 HIS CD2 C 120.134 0.043 1 303 140 31 HIS CE1 C 136.327 0.1 1 304 140 31 HIS N N 118.199 0.2 1 305 141 32 SER H H 7.651 0.006 1 306 141 32 SER HA H 4.502 0.021 1 307 141 32 SER HB2 H 4.161 0.023 2 308 141 32 SER HB3 H 4.161 0.023 2 309 141 32 SER C C 175.366 0.1 1 310 141 32 SER CA C 59.274 0.043 1 311 141 32 SER CB C 66.536 0.207 1 312 141 32 SER N N 112.226 0.2 1 313 142 33 SER H H 8.399 0.004 1 314 142 33 SER HA H 4.253 0.024 1 315 142 33 SER HB2 H 4.125 0.02 2 316 142 33 SER HB3 H 4.125 0.02 2 317 142 33 SER C C 173.779 0.1 1 318 142 33 SER CA C 60.46 0.177 1 319 142 33 SER CB C 62.637 0.17 1 320 142 33 SER N N 115.795 0.2 1 321 143 34 GLY H H 8.683 0.004 1 322 143 34 GLY HA2 H 4.457 0.013 1 323 143 34 GLY HA3 H 3.59 0.013 1 324 143 34 GLY C C 171.546 0.1 1 325 143 34 GLY CA C 45.092 0.24 1 326 143 34 GLY N N 108.844 0.2 1 327 144 35 VAL H H 7.884 0.01 1 328 144 35 VAL HA H 4.677 0.013 1 329 144 35 VAL HB H 1.896 0.013 1 330 144 35 VAL HG1 H 0.958 0.019 1 331 144 35 VAL HG2 H 0.912 0.018 1 332 144 35 VAL C C 176.794 0.1 1 333 144 35 VAL CA C 60.77 0.068 1 334 144 35 VAL CB C 34.301 0.109 1 335 144 35 VAL CG1 C 20.957 0.178 1 336 144 35 VAL CG2 C 20.743 0.173 1 337 144 35 VAL N N 117.921 0.2 1 338 145 36 ALA H H 9.391 0.012 1 339 145 36 ALA HA H 5.033 0.014 1 340 145 36 ALA HB H 1.537 0.004 1 341 145 36 ALA C C 179.69 0.1 1 342 145 36 ALA CA C 52.828 0.02 1 343 145 36 ALA CB C 17.847 0.226 1 344 145 36 ALA N N 131.75 0.2 1 345 146 37 THR H H 8.313 0.005 1 346 146 37 THR HA H 4.277 0.02 1 347 146 37 THR HB H 4.407 0.028 1 348 146 37 THR HG2 H 1.191 0.015 1 349 146 37 THR C C 176.788 0.1 1 350 146 37 THR CA C 62.155 0.147 1 351 146 37 THR CB C 69.805 0.248 1 352 146 37 THR CG2 C 21.899 0.1 1 353 146 37 THR N N 113.049 0.2 1 354 147 38 GLY H H 9.383 0.006 1 355 147 38 GLY HA2 H 4.551 0.011 1 356 147 38 GLY HA3 H 3.334 0.01 1 357 147 38 GLY C C 172.235 0.1 1 358 147 38 GLY CA C 44.544 0.112 1 359 147 38 GLY N N 110.478 0.2 1 360 148 39 ARG H H 7.575 0.003 1 361 148 39 ARG HA H 4.466 0.01 1 362 148 39 ARG HB2 H 1.599 0.035 2 363 148 39 ARG HB3 H 1.599 0.035 2 364 148 39 ARG HG2 H 1.597 0.027 1 365 148 39 ARG HG3 H 1.429 0.033 1 366 148 39 ARG HD2 H 3.162 0.011 2 367 148 39 ARG HD3 H 3.162 0.011 2 368 148 39 ARG HE H 7.414 0.005 1 369 148 39 ARG C C 175.51 0.1 1 370 148 39 ARG CA C 55.698 0.092 1 371 148 39 ARG CB C 31.633 0.168 1 372 148 39 ARG CG C 26.759 0.162 1 373 148 39 ARG CD C 43.453 0.144 1 374 148 39 ARG N N 116.429 0.2 1 375 148 39 ARG NE N 84.125 0.2 1 376 149 40 CYS H H 9.138 0.01 1 377 149 40 CYS HA H 5.008 0.007 1 378 149 40 CYS HB2 H 2.795 0.024 2 379 149 40 CYS HB3 H 2.795 0.024 2 380 149 40 CYS C C 174.769 0.002 1 381 149 40 CYS CA C 55.574 0.104 1 382 149 40 CYS CB C 40.583 0.083 1 383 149 40 CYS N N 126.023 0.002 1 384 150 41 VAL H H 9.226 0.002 1 385 150 41 VAL HA H 5.087 0.009 1 386 150 41 VAL HB H 2.299 0.005 1 387 150 41 VAL HG1 H 0.815 0.009 1 388 150 41 VAL HG2 H 0.761 0.013 1 389 150 41 VAL CA C 58.073 0.061 1 390 150 41 VAL CB C 33.379 0.208 1 391 150 41 VAL CG1 C 17.708 0.362 1 392 150 41 VAL CG2 C 21.86 0.1 1 393 150 41 VAL N N 123.262 0.2 1 394 151 42 PRO HA H 5.108 0.009 1 395 151 42 PRO HB2 H 2.276 0.019 2 396 151 42 PRO HB3 H 2.276 0.019 2 397 151 42 PRO HG2 H 1.964 0.039 2 398 151 42 PRO HG3 H 1.964 0.039 2 399 151 42 PRO HD2 H 3.847 0.018 1 400 151 42 PRO HD3 H 3.609 0.002 1 401 151 42 PRO C C 176.676 0.1 1 402 151 42 PRO CA C 64.601 0.036 1 403 151 42 PRO CB C 32.604 0.711 1 404 151 42 PRO CG C 27.435 0.562 1 405 151 42 PRO CD C 50.599 0.04 1 406 152 43 PHE H H 9.49 0.008 1 407 152 43 PHE HA H 4.481 0.034 1 408 152 43 PHE HB2 H 3.429 0.015 1 409 152 43 PHE HB3 H 2.706 0.018 1 410 152 43 PHE HD1 H 7.024 0.016 3 411 152 43 PHE HD2 H 7.024 0.016 3 412 152 43 PHE HE1 H 7.305 0.011 3 413 152 43 PHE HE2 H 7.305 0.011 3 414 152 43 PHE HZ H 7.302 0.001 1 415 152 43 PHE C C 175.9 0.1 1 416 152 43 PHE CA C 60.196 0.048 1 417 152 43 PHE CB C 40.671 0.053 1 418 152 43 PHE CD1 C 131.976 0.045 3 419 152 43 PHE CD2 C 131.976 0.045 3 420 152 43 PHE CE1 C 131.715 0.251 3 421 152 43 PHE CE2 C 131.715 0.251 3 422 152 43 PHE CZ C 130.063 0.1 1 423 152 43 PHE N N 126.533 0.2 1 424 153 44 ASN H H 8.209 0.004 1 425 153 44 ASN HA H 4.494 0.019 1 426 153 44 ASN HB2 H 3.258 0.012 1 427 153 44 ASN HB3 H 2.861 0.013 1 428 153 44 ASN C C 174.829 0.023 1 429 153 44 ASN CA C 51.971 0.086 1 430 153 44 ASN CB C 38.13 0.01 1 431 153 44 ASN N N 116.64 0.023 1 432 154 45 GLU H H 8.704 0.007 1 433 154 45 GLU HA H 4.179 0.004 1 434 154 45 GLU HB2 H 2.103 0.012 2 435 154 45 GLU HB3 H 2.103 0.012 2 436 154 45 GLU HG2 H 2.398 0.011 2 437 154 45 GLU HG3 H 2.398 0.011 2 438 154 45 GLU C C 176.669 0.056 1 439 154 45 GLU CA C 58.994 0.164 1 440 154 45 GLU CB C 28.873 0.004 1 441 154 45 GLU CG C 35.541 0.085 1 442 154 45 GLU N N 114.887 0.056 1 443 155 46 SER H H 8.492 0.014 1 444 155 46 SER HA H 4.718 0.009 1 445 155 46 SER HB2 H 3.888 0.006 2 446 155 46 SER HB3 H 3.888 0.006 2 447 155 46 SER C C 173.688 0.1 1 448 155 46 SER CA C 59.306 0.017 1 449 155 46 SER CB C 65.444 0.033 1 450 155 46 SER N N 112.925 0.2 1 451 156 47 VAL H H 8.095 0.012 1 452 156 47 VAL HA H 4.464 0.01 1 453 156 47 VAL HB H 2.083 0.008 1 454 156 47 VAL HG1 H 1.063 0.025 1 455 156 47 VAL HG2 H 0.938 0.005 1 456 156 47 VAL C C 173.11 0.016 1 457 156 47 VAL CA C 61.9 0.05 1 458 156 47 VAL CB C 35.624 0.108 1 459 156 47 VAL CG1 C 21.964 0.108 1 460 156 47 VAL CG2 C 21.252 0.183 1 461 156 47 VAL N N 122.295 0.016 1 462 157 48 LYS H H 8.77 0.006 1 463 157 48 LYS HA H 5.075 0.008 1 464 157 48 LYS HB2 H 1.968 0.01 1 465 157 48 LYS HB3 H 1.651 0.025 1 466 157 48 LYS HG2 H 1.572 0.006 1 467 157 48 LYS HG3 H 1.05 0.016 1 468 157 48 LYS HD2 H 1.576 0.026 1 469 157 48 LYS HD3 H 1.454 0.001 1 470 157 48 LYS HE2 H 2.87 0.007 2 471 157 48 LYS HE3 H 2.87 0.007 2 472 157 48 LYS C C 175.528 0.1 1 473 157 48 LYS CA C 55.682 0.073 1 474 157 48 LYS CB C 34.838 0.343 1 475 157 48 LYS CG C 25.508 0.101 1 476 157 48 LYS CD C 29.858 0.415 1 477 157 48 LYS CE C 42.237 0.333 1 478 157 48 LYS N N 127.566 0.2 1 479 158 49 THR H H 9.156 0.004 1 480 158 49 THR HA H 5.249 0.005 1 481 158 49 THR HB H 3.866 0.019 1 482 158 49 THR HG2 H 0.689 0.008 1 483 158 49 THR C C 175.226 0.1 1 484 158 49 THR CA C 58.895 0.242 1 485 158 49 THR CB C 72.644 0.371 1 486 158 49 THR CG2 C 23.409 0.249 1 487 158 49 THR N N 110.415 0.2 1 488 159 50 CYS H H 8.117 0.004 1 489 159 50 CYS HA H 4.86 0.042 1 490 159 50 CYS HB2 H 3.476 0.003 1 491 159 50 CYS HB3 H 2.596 0.007 1 492 159 50 CYS C C 174.349 0.1 1 493 159 50 CYS CA C 55.909 0.073 1 494 159 50 CYS CB C 37.082 0.166 1 495 159 50 CYS N N 117.364 0.2 1 496 160 51 GLU H H 8.627 0.004 1 497 160 51 GLU HA H 4.368 0.021 1 498 160 51 GLU HB2 H 1.823 0.015 2 499 160 51 GLU HB3 H 1.823 0.015 2 500 160 51 GLU HG2 H 2.304 0.008 2 501 160 51 GLU HG3 H 2.304 0.008 2 502 160 51 GLU C C 176.697 0.1 1 503 160 51 GLU CA C 55.753 0.132 1 504 160 51 GLU CB C 31.825 0.08 1 505 160 51 GLU CG C 33.83 0.1 1 506 160 51 GLU N N 123.18 0.2 1 507 161 52 VAL H H 9.579 0.008 1 508 161 52 VAL HA H 5.01 0.009 1 509 161 52 VAL HB H 1.759 0.016 1 510 161 52 VAL HG1 H 0.862 0.003 1 511 161 52 VAL HG2 H 0.828 0.011 1 512 161 52 VAL C C 173.935 0.1 1 513 161 52 VAL CA C 59.091 0.068 1 514 161 52 VAL CB C 36.017 0.419 1 515 161 52 VAL CG1 C 19.581 0.076 1 516 161 52 VAL CG2 C 22.222 0.287 1 517 161 52 VAL N N 121.749 0.2 1 518 162 53 ALA H H 8.561 0.018 1 519 162 53 ALA HA H 5.121 0.009 1 520 162 53 ALA HB H 1.258 0.009 1 521 162 53 ALA C C 176.752 0.1 1 522 162 53 ALA CA C 51.005 0.287 1 523 162 53 ALA CB C 18.083 0.062 1 524 162 53 ALA N N 124.455 0.2 1 525 163 54 ALA H H 8.434 0.006 1 526 163 54 ALA HA H 4.55 0.011 1 527 163 54 ALA HB H 1.254 0.015 1 528 163 54 ALA C C 175.553 0.1 1 529 163 54 ALA CA C 51.243 0.078 1 530 163 54 ALA CB C 22.712 0.266 1 531 163 54 ALA N N 128.871 0.2 1 532 164 55 TRP H H 7.864 0.013 1 533 164 55 TRP HA H 4.424 0.004 1 534 164 55 TRP HB2 H 2.987 0.014 1 535 164 55 TRP HB3 H 2.749 0.014 1 536 164 55 TRP HD1 H 7.229 0.006 1 537 164 55 TRP HE1 H 10.007 0.034 1 538 164 55 TRP HE3 H 7.012 0.003 1 539 164 55 TRP HZ2 H 7.481 0.017 1 540 164 55 TRP HZ3 H 7.048 0.005 1 541 164 55 TRP HH2 H 7.22 0.02 1 542 164 55 TRP C C 174.748 0.1 1 543 164 55 TRP CA C 58.15 0.109 1 544 164 55 TRP CB C 27.478 0.362 1 545 164 55 TRP CD1 C 127.024 0.1 1 546 164 55 TRP CE3 C 119.461 0.1 1 547 164 55 TRP CZ2 C 114.669 0.1 1 548 164 55 TRP CZ3 C 122.068 0.061 1 549 164 55 TRP CH2 C 124.718 0.136 1 550 164 55 TRP N N 118.86 0.2 1 551 164 55 TRP NE1 N 128.873 0.2 1 552 165 56 CYS H H 8.832 0.005 1 553 165 56 CYS HA H 4.703 0.009 1 554 165 56 CYS HB2 H 3.063 0.014 1 555 165 56 CYS HB3 H 2.758 0.008 1 556 165 56 CYS CA C 54.796 0.077 1 557 165 56 CYS CB C 44.424 0.08 1 558 165 56 CYS N N 124.575 0.2 1 559 166 57 PRO HA H 4.396 0.01 1 560 166 57 PRO HB2 H 2.277 0.02 1 561 166 57 PRO HB3 H 1.914 0.005 1 562 166 57 PRO HG2 H 2.172 0.017 1 563 166 57 PRO HG3 H 1.985 0.014 1 564 166 57 PRO HD2 H 3.833 0.036 1 565 166 57 PRO HD3 H 3.7 0.008 1 566 166 57 PRO C C 176.025 0.1 1 567 166 57 PRO CA C 63.333 0.17 1 568 166 57 PRO CB C 32.037 0.104 1 569 166 57 PRO CG C 27.754 0.196 1 570 166 57 PRO CD C 50.787 0.153 1 571 167 58 VAL H H 7.758 0.008 1 572 167 58 VAL HA H 4.032 0.007 1 573 167 58 VAL HB H 2.055 0.011 1 574 167 58 VAL HG1 H 0.886 0.008 1 575 167 58 VAL HG2 H 0.915 0.01 1 576 167 58 VAL CA C 63.339 0.1 1 577 167 58 VAL CB C 32.955 0.449 1 578 167 58 VAL CG1 C 20.648 0.1 1 579 167 58 VAL CG2 C 20.621 0.1 1 580 167 58 VAL N N 123.575 0.2 1 stop_ save_