data_26562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of the dust mite allergen Der p 23 from Dermatophagoides pteronyssinus ; _BMRB_accession_number 26562 _BMRB_flat_file_name bmr26562.str _Entry_type original _Submission_date 2015-04-16 _Accession_date 2015-04-16 _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 Mueller Geoffrey . . 2 London Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 139 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-12 update BMRB 'update entry citation' 2016-01-06 original author 'original release' stop_ _Original_release_date 2016-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Serological, genomic, and structural analyses of the major mite allergen Der p 23 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26602749 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mueller Geoffrey . . 2 London Robert . . stop_ _Journal_abbreviation 'Clin. Exp. Allergy' _Journal_volume 46 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 365 _Page_last 376 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'major mite allergen Der p 23' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'major mite allergen Der p 23' $Der_p_23 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_Der_p_23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Der_p_23 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; SFTKFECPSRFGYFADPKDP HKFYICSNWEAVHKDCPGNT RWNEDEETCT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 41 SER 2 42 PHE 3 43 THR 4 44 LYS 5 45 PHE 6 46 GLU 7 47 CYS 8 48 PRO 9 49 SER 10 50 ARG 11 51 PHE 12 52 GLY 13 53 TYR 14 54 PHE 15 55 ALA 16 56 ASP 17 57 PRO 18 58 LYS 19 59 ASP 20 60 PRO 21 61 HIS 22 62 LYS 23 63 PHE 24 64 TYR 25 65 ILE 26 66 CYS 27 67 SER 28 68 ASN 29 69 TRP 30 70 GLU 31 71 ALA 32 72 VAL 33 73 HIS 34 74 LYS 35 75 ASP 36 76 CYS 37 77 PRO 38 78 GLY 39 79 ASN 40 80 THR 41 81 ARG 42 82 TRP 43 83 ASN 44 84 GLU 45 85 ASP 46 86 GLU 47 87 GLU 48 88 THR 49 89 CYS 50 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB ACB46292 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Der_p_23 'European house dust mite' 6956 Eukaryota Metazoa Dermatophagoides pteronyssinus 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 $Der_p_23 'recombinant technology' . Escherichia coli . pDest566 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 $Der_p_23 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 68.5 mM 'natural abundance' 'potassium chloride' 1.35 mM 'natural abundance' 'sodium phosphate' 5 mM 'natural abundance' 'potassium phosphate' 0.9 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_hbcbcgcdhd_10 _Saveframe_category NMR_applied_experiment _Experiment_name hbcbcgcdhd _Sample_label $sample_1 save_ save_hbcbcgcdcehe_11 _Saveframe_category NMR_applied_experiment _Experiment_name hbcbcgcdcehe _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' 0.10185 . M 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 4.7649 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7649 internal direct . . . 1 water N 15 protons ppm 4.7649 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 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' hbcbcgcdhd hbcbcgcdcehe 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 'major mite allergen Der p 23' _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 44 4 LYS HA H 4.2712 . 1 2 44 4 LYS HG2 H 1.3212 . 2 3 44 4 LYS HD2 H 1.6641 . 2 4 44 4 LYS HE2 H 2.9700 . 2 5 44 4 LYS CA C 55.8305 . 1 6 44 4 LYS CB C 33.5769 . 1 7 44 4 LYS CG C 24.4127 . 1 8 44 4 LYS CD C 29.2284 . 1 9 44 4 LYS CE C 42.1225 . 1 10 45 5 PHE H H 8.2472 . 1 11 45 5 PHE HA H 3.9895 . 1 12 45 5 PHE HB2 H 2.3853 . 2 13 45 5 PHE HB3 H 1.9452 . 2 14 45 5 PHE HD1 H 6.2988 . 3 15 45 5 PHE CA C 58.9201 . 1 16 45 5 PHE CB C 40.1179 . 1 17 45 5 PHE CD1 C 131.2083 . 3 18 45 5 PHE N N 124.9415 . 1 19 46 6 GLU H H 7.1354 . 1 20 46 6 GLU HA H 4.0669 . 1 21 46 6 GLU HB2 H 1.3988 . 2 22 46 6 GLU HB3 H 1.5399 . 2 23 46 6 GLU HG2 H 1.9181 . 2 24 46 6 GLU CA C 53.5959 . 1 25 46 6 GLU CB C 31.1300 . 1 26 46 6 GLU CG C 35.7479 . 1 27 46 6 GLU N N 127.1047 . 1 28 47 7 CYS H H 8.7352 . 1 29 47 7 CYS HA H 3.5150 . 1 30 47 7 CYS HB2 H 3.4060 . 2 31 47 7 CYS HB3 H 2.9220 . 2 32 47 7 CYS CA C 56.8209 . 1 33 47 7 CYS CB C 43.9939 . 1 34 47 7 CYS N N 122.9514 . 1 35 48 8 PRO HA H 4.3734 . 1 36 48 8 PRO HB2 H 2.1347 . 2 37 48 8 PRO HG2 H 1.4684 . 2 38 48 8 PRO HG3 H 1.7899 . 2 39 48 8 PRO HD2 H 3.4390 . 2 40 48 8 PRO CA C 63.0234 . 1 41 48 8 PRO CB C 32.0531 . 1 42 48 8 PRO CG C 27.1753 . 1 43 48 8 PRO CD C 50.6048 . 1 44 49 9 SER H H 6.7059 . 1 45 49 9 SER HA H 4.2002 . 1 46 49 9 SER HB2 H 3.7614 . 2 47 49 9 SER CA C 56.1406 . 1 48 49 9 SER CB C 66.0080 . 1 49 49 9 SER N N 109.6158 . 1 50 50 10 ARG H H 7.3398 . 1 51 50 10 ARG CA C 59.1202 . 1 52 50 10 ARG CB C 31.1849 . 1 53 50 10 ARG CG C 27.5482 . 1 54 50 10 ARG CD C 43.7710 . 1 55 50 10 ARG N N 121.4161 . 1 56 51 11 PHE H H 7.4732 . 1 57 51 11 PHE HA H 5.0907 . 1 58 51 11 PHE HB2 H 2.7290 . 2 59 51 11 PHE HB3 H 3.0911 . 2 60 51 11 PHE HD1 H 7.3879 . 3 61 51 11 PHE CA C 54.6816 . 1 62 51 11 PHE CB C 43.1567 . 1 63 51 11 PHE CD1 C 131.7538 . 3 64 51 11 PHE N N 110.0897 . 1 65 52 12 GLY H H 7.6855 . 1 66 52 12 GLY HA2 H 4.3502 . 2 67 52 12 GLY HA3 H 4.9142 . 2 68 52 12 GLY CA C 45.1060 . 1 69 52 12 GLY N N 107.3377 . 1 70 53 13 TYR H H 8.0792 . 1 71 53 13 TYR HA H 5.2582 . 1 72 53 13 TYR HB2 H 2.9452 . 2 73 53 13 TYR HD1 H 7.1718 . 3 74 53 13 TYR HE1 H 6.9189 . 3 75 53 13 TYR CA C 56.4941 . 1 76 53 13 TYR CB C 40.8323 . 1 77 53 13 TYR CE1 C 118.4262 . 3 78 53 13 TYR N N 119.2208 . 1 79 54 14 PHE H H 9.2327 . 1 80 54 14 PHE HA H 4.9000 . 1 81 54 14 PHE HB2 H 3.5200 . 2 82 54 14 PHE HB3 H 2.4700 . 2 83 54 14 PHE HD1 H 7.2945 . 3 84 54 14 PHE CA C 56.9588 . 1 85 54 14 PHE CB C 44.6266 . 1 86 54 14 PHE CD1 C 131.9810 . 3 87 54 14 PHE N N 119.3694 . 1 88 55 15 ALA H H 8.7526 . 1 89 55 15 ALA HA H 3.5500 . 1 90 55 15 ALA HB H 1.4679 . 1 91 55 15 ALA CA C 52.4930 . 1 92 55 15 ALA CB C 18.9525 . 1 93 55 15 ALA N N 122.6698 . 1 94 56 16 ASP H H 8.1942 . 1 95 56 16 ASP HA H 4.9900 . 1 96 56 16 ASP CA C 50.5604 . 1 97 56 16 ASP CB C 42.1830 . 1 98 56 16 ASP N N 118.9593 . 1 99 57 17 PRO CA C 64.0148 . 1 100 57 17 PRO CB C 32.7146 . 1 101 57 17 PRO CG C 27.1908 . 1 102 57 17 PRO CD C 51.1811 . 1 103 58 18 LYS H H 8.5178 . 1 104 58 18 LYS HA H 4.4117 . 1 105 58 18 LYS HB2 H 1.9100 . 2 106 58 18 LYS HB3 H 1.9800 . 2 107 58 18 LYS HG2 H 1.5100 . 2 108 58 18 LYS HG3 H 1.4100 . 2 109 58 18 LYS HD2 H 1.6700 . 2 110 58 18 LYS HE2 H 3.0014 . 2 111 58 18 LYS CA C 55.4323 . 1 112 58 18 LYS CB C 33.2146 . 1 113 58 18 LYS CG C 24.9791 . 1 114 58 18 LYS CD C 28.4779 . 1 115 58 18 LYS CE C 42.0612 . 1 116 58 18 LYS N N 114.7570 . 1 117 59 19 ASP H H 7.1029 . 1 118 59 19 ASP HA H 5.0000 . 1 119 59 19 ASP HB2 H 2.3800 . 2 120 59 19 ASP HB3 H 2.7500 . 2 121 59 19 ASP CA C 51.7923 . 1 122 59 19 ASP CB C 43.4641 . 1 123 59 19 ASP N N 118.4309 . 1 124 60 20 PRO HA H 4.9613 . 1 125 60 20 PRO HB2 H 2.5169 . 2 126 60 20 PRO HG2 H 1.7029 . 2 127 60 20 PRO HG3 H 2.0736 . 2 128 60 20 PRO HD2 H 3.9860 . 2 129 60 20 PRO HD3 H 3.8163 . 2 130 60 20 PRO CA C 64.0000 . 1 131 60 20 PRO CB C 32.8300 . 1 132 60 20 PRO CG C 26.5000 . 1 133 60 20 PRO CD C 51.2600 . 1 134 61 21 HIS H H 9.0200 . 1 135 61 21 HIS HA H 4.7701 . 1 136 61 21 HIS HB2 H 3.2524 . 2 137 61 21 HIS HB3 H 3.8941 . 2 138 61 21 HIS HD2 H 7.4748 . 1 139 61 21 HIS CA C 56.2191 . 1 140 61 21 HIS CB C 28.4000 . 1 141 61 21 HIS CD2 C 120.9436 . 1 142 61 21 HIS N N 115.0800 . 1 143 62 22 LYS H H 7.8649 . 1 144 62 22 LYS HA H 5.1298 . 1 145 62 22 LYS HB2 H 1.6000 . 2 146 62 22 LYS HB3 H 1.9600 . 2 147 62 22 LYS HE2 H 2.7373 . 2 148 62 22 LYS CA C 54.9976 . 1 149 62 22 LYS CB C 37.5963 . 1 150 62 22 LYS CG C 26.2214 . 1 151 62 22 LYS CD C 29.4310 . 1 152 62 22 LYS CE C 41.8569 . 1 153 62 22 LYS N N 120.2337 . 1 154 63 23 PHE H H 8.3682 . 1 155 63 23 PHE HA H 4.4390 . 1 156 63 23 PHE HB2 H 2.2270 . 2 157 63 23 PHE HB3 H 1.6832 . 2 158 63 23 PHE HD1 H 6.4425 . 3 159 63 23 PHE HE1 H 6.8353 . 3 160 63 23 PHE CA C 56.2005 . 1 161 63 23 PHE CB C 38.7483 . 1 162 63 23 PHE CD1 C 132.8970 . 3 163 63 23 PHE CE1 C 130.5325 . 3 164 63 23 PHE N N 112.6114 . 1 165 64 24 TYR H H 9.3264 . 1 166 64 24 TYR HA H 5.2360 . 1 167 64 24 TYR HB2 H 2.2708 . 2 168 64 24 TYR HB3 H 1.9831 . 2 169 64 24 TYR HD1 H 6.0666 . 3 170 64 24 TYR HE1 H 6.05 . 3 171 64 24 TYR CA C 56.7277 . 1 172 64 24 TYR CB C 42.6401 . 1 173 64 24 TYR CD1 C 132.4142 . 3 174 64 24 TYR CE1 C 116.23 . 3 175 64 24 TYR N N 116.8891 . 1 176 65 25 ILE H H 8.8218 . 1 177 65 25 ILE HA H 4.6233 . 1 178 65 25 ILE HB H 1.57 . 1 179 65 25 ILE HG12 H 1.3900 . 2 180 65 25 ILE HG13 H 0.7700 . 2 181 65 25 ILE HG2 H 0.6500 . 1 182 65 25 ILE HD1 H 0.8755 . 1 183 65 25 ILE CA C 60.4581 . 1 184 65 25 ILE CB C 40.4163 . 1 185 65 25 ILE CG1 C 27.2600 . 1 186 65 25 ILE CG2 C 16.9081 . 1 187 65 25 ILE CD1 C 14.2566 . 1 188 65 25 ILE N N 119.3077 . 1 189 66 26 CYS H H 9.5286 . 1 190 66 26 CYS HA H 5.4771 . 1 191 66 26 CYS HB2 H 3.2590 . 2 192 66 26 CYS CA C 57.9612 . 1 193 66 26 CYS CB C 48.4138 . 1 194 66 26 CYS N N 126.3936 . 1 195 67 27 SER H H 8.9613 . 1 196 67 27 SER HA H 4.7614 . 1 197 67 27 SER HB2 H 3.7500 . 2 198 67 27 SER HB3 H 3.9400 . 2 199 67 27 SER CA C 57.2484 . 1 200 67 27 SER CB C 63.6828 . 1 201 67 27 SER N N 118.1791 . 1 202 68 28 ASN H H 6.5892 . 1 203 68 28 ASN HA H 3.6700 . 1 204 68 28 ASN HB2 H 3.1900 . 2 205 68 28 ASN HB3 H 2.6700 . 2 206 68 28 ASN CA C 55.5103 . 1 207 68 28 ASN CB C 37.5227 . 1 208 68 28 ASN N N 128.0123 . 1 209 69 29 TRP H H 8.7061 . 1 210 69 29 TRP HA H 3.7197 . 1 211 69 29 TRP HB2 H 3.4899 . 2 212 69 29 TRP HB3 H 3.7600 . 2 213 69 29 TRP HD1 H 6.9138 . 1 214 69 29 TRP HZ2 H 7.4236 . 1 215 69 29 TRP CA C 60.8076 . 1 216 69 29 TRP CB C 26.3197 . 1 217 69 29 TRP CD1 C 127.5903 . 1 218 69 29 TRP CZ2 C 114.4178 . 1 219 69 29 TRP N N 136.01 . 1 220 70 30 GLU H H 7.8567 . 1 221 70 30 GLU HA H 4.6345 . 1 222 70 30 GLU HB2 H 2.1934 . 2 223 70 30 GLU HG2 H 2.3995 . 2 224 70 30 GLU CA C 55.5089 . 1 225 70 30 GLU CB C 31.1352 . 1 226 70 30 GLU CG C 36.1771 . 1 227 70 30 GLU N N 122.5796 . 1 228 71 31 ALA H H 8.8964 . 1 229 71 31 ALA HA H 5.1800 . 1 230 71 31 ALA HB H 1.4980 . 1 231 71 31 ALA CA C 51.4089 . 1 232 71 31 ALA CB C 21.3053 . 1 233 71 31 ALA N N 128.6784 . 1 234 72 32 VAL H H 9.0760 . 1 235 72 32 VAL HA H 4.3200 . 1 236 72 32 VAL HB H 2.0527 . 1 237 72 32 VAL HG1 H 0.9415 . 2 238 72 32 VAL CA C 61.7315 . 1 239 72 32 VAL CB C 34.1807 . 1 240 72 32 VAL CG1 C 21.1695 . 2 241 72 32 VAL N N 124.1037 . 1 242 73 33 HIS H H 8.8642 . 1 243 73 33 HIS HA H 4.0600 . 1 244 73 33 HIS HD2 H 5.8837 . 1 245 73 33 HIS CA C 53.4875 . 1 246 73 33 HIS CB C 31.1500 . 1 247 73 33 HIS CD2 C 116.6376 . 1 248 73 33 HIS N N 129.8322 . 1 249 74 34 LYS H H 8.7072 . 1 250 74 34 LYS HA H 4.1800 . 1 251 74 34 LYS HB2 H -0.4040 . 2 252 74 34 LYS HB3 H 0.7700 . 2 253 74 34 LYS HG2 H 0.9000 . 2 254 74 34 LYS HD2 H 1.4100 . 2 255 74 34 LYS HE2 H 2.9300 . 2 256 74 34 LYS CA C 53.2373 . 1 257 74 34 LYS CB C 34.9334 . 1 258 74 34 LYS CG C 23.5005 . 1 259 74 34 LYS CD C 27.9738 . 1 260 74 34 LYS CE C 41.9445 . 1 261 74 34 LYS N N 127.7015 . 1 262 75 35 ASP H H 7.8316 . 1 263 75 35 ASP HA H 4.8398 . 1 264 75 35 ASP HB2 H 2.3335 . 2 265 75 35 ASP CA C 53.2516 . 1 266 75 35 ASP CB C 42.4379 . 1 267 75 35 ASP N N 117.0915 . 1 268 76 36 CYS H H 8.8155 . 1 269 76 36 CYS HA H 5.1200 . 1 270 76 36 CYS HB2 H 3.7600 . 2 271 76 36 CYS HB3 H 2.7000 . 2 272 76 36 CYS CA C 52.3655 . 1 273 76 36 CYS CB C 37.6293 . 1 274 76 36 CYS N N 122.1108 . 1 275 77 37 PRO HA H 4.5652 . 1 276 77 37 PRO HB2 H 2.2662 . 2 277 77 37 PRO HG2 H 1.9559 . 2 278 77 37 PRO HD2 H 3.8953 . 2 279 77 37 PRO HD3 H 3.7098 . 2 280 77 37 PRO CA C 62.4700 . 1 281 77 37 PRO CB C 32.1700 . 1 282 77 37 PRO CG C 27.2300 . 1 283 77 37 PRO CD C 50.1900 . 1 284 78 38 GLY H H 8.8900 . 1 285 78 38 GLY N N 111.6400 . 1 286 79 39 ASN HA H 4.9146 . 1 287 79 39 ASN HB2 H 2.9400 . 2 288 79 39 ASN HB3 H 2.7000 . 2 289 79 39 ASN CA C 52.9831 . 1 290 79 39 ASN CB C 38.7143 . 1 291 80 40 THR H H 7.8014 . 1 292 80 40 THR HA H 4.3650 . 1 293 80 40 THR HB H 4.0800 . 1 294 80 40 THR HG2 H 1.1755 . 1 295 80 40 THR CA C 62.4638 . 1 296 80 40 THR CB C 71.1933 . 1 297 80 40 THR N N 110.4436 . 1 298 81 41 ARG H H 9.1803 . 1 299 81 41 ARG HA H 4.9000 . 1 300 81 41 ARG HB2 H 1.6700 . 2 301 81 41 ARG HG2 H 1.1800 . 2 302 81 41 ARG HG3 H 1.4900 . 2 303 81 41 ARG HD2 H 3.1300 . 2 304 81 41 ARG CA C 54.5151 . 1 305 81 41 ARG CB C 34.2145 . 1 306 81 41 ARG CG C 27.0098 . 1 307 81 41 ARG CD C 43.5294 . 1 308 81 41 ARG N N 117.3959 . 1 309 82 42 TRP H H 8.9564 . 1 310 82 42 TRP HA H 4.3577 . 1 311 82 42 TRP HB2 H 3.1512 . 2 312 82 42 TRP HD1 H 7.0107 . 1 313 82 42 TRP HZ2 H 6.8874 . 1 314 82 42 TRP CA C 58.7936 . 1 315 82 42 TRP CB C 29.5866 . 1 316 82 42 TRP CD1 C 124.9120 . 1 317 82 42 TRP CZ2 C 112.3348 . 1 318 82 42 TRP N N 123.6976 . 1 319 83 43 ASN H H 7.6798 . 1 320 83 43 ASN HA H 4.5500 . 1 321 83 43 ASN HB2 H 2.7000 . 2 322 83 43 ASN HB3 H 2.5300 . 2 323 83 43 ASN CA C 51.5547 . 1 324 83 43 ASN CB C 39.6584 . 1 325 83 43 ASN N N 128.6496 . 1 326 84 44 GLU H H 8.7778 . 1 327 84 44 GLU HA H 3.7889 . 1 328 84 44 GLU HB2 H 1.9220 . 2 329 84 44 GLU HG2 H 2.5200 . 2 330 84 44 GLU CA C 58.7918 . 1 331 84 44 GLU CB C 30.0477 . 1 332 84 44 GLU CG C 35.0000 . 1 333 84 44 GLU N N 124.2897 . 1 334 85 45 ASP H H 7.8347 . 1 335 85 45 ASP HA H 4.3719 . 1 336 85 45 ASP HB2 H 2.6538 . 2 337 85 45 ASP CA C 56.9239 . 1 338 85 45 ASP CB C 40.9379 . 1 339 85 45 ASP N N 117.6738 . 1 340 86 46 GLU H H 7.1142 . 1 341 86 46 GLU HA H 4.0600 . 1 342 86 46 GLU HG2 H 2.3800 . 2 343 86 46 GLU HG3 H 2.2000 . 2 344 86 46 GLU CA C 55.5143 . 1 345 86 46 GLU CB C 30.8404 . 1 346 86 46 GLU CG C 35.9699 . 1 347 86 46 GLU N N 115.6811 . 1 348 87 47 GLU H H 7.6642 . 1 349 87 47 GLU HA H 2.8900 . 1 350 87 47 GLU CA C 56.9163 . 1 351 87 47 GLU CB C 26.6384 . 1 352 87 47 GLU CG C 37.2128 . 1 353 87 47 GLU N N 117.4505 . 1 354 88 48 THR H H 6.2280 . 1 355 88 48 THR HA H 3.8600 . 1 356 88 48 THR HB H 3.7700 . 1 357 88 48 THR HG2 H 0.6918 . 1 358 88 48 THR CA C 59.6793 . 1 359 88 48 THR CB C 69.2322 . 1 360 88 48 THR CG2 C 18.8058 . 1 361 88 48 THR N N 108.5460 . 1 362 89 49 CYS H H 7.6993 . 1 363 89 49 CYS HA H 5.1556 . 1 364 89 49 CYS HB2 H 3.1589 . 2 365 89 49 CYS CA C 56.2010 . 1 366 89 49 CYS CB C 43.4339 . 1 367 89 49 CYS N N 121.0444 . 1 368 90 50 THR H H 9.2515 . 1 369 90 50 THR HA H 4.3300 . 1 370 90 50 THR HB H 4.0700 . 1 371 90 50 THR CA C 62.7560 . 1 372 90 50 THR CB C 71.4046 . 1 373 90 50 THR N N 121.8420 . 1 stop_ save_