data_18816 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the tenth complement type repeat of human megalin ; _BMRB_accession_number 18816 _BMRB_flat_file_name bmr18816.str _Entry_type original _Submission_date 2012-11-01 _Accession_date 2012-11-01 _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 Dagil Robert . . 2 Kragelund Birthe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 "13C chemical shifts" 164 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2013-01-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Gentamicin binds to the megalin receptor as a competitive inhibitor using the common ligand binding motif of complement type repeats: insight from the nmr structure of the 10th complement type repeat domain alone and in complex with gentamicin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23275343 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dagil Robert . . 2 Nykjaer Charlotte . . 3 Bonvin Anders . . 4 Kragelund 'Alexandre M J J' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4424 _Page_last 4435 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CR10 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CR10 $CR10 'Calcium ion' $entity_CA 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_CR10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CR10 _Molecular_mass 5045.292 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; THAPASCLDTQYTCDNHQCI SKNWVCDTDNDCGDGSDEKN CNSTETHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1103 THR 2 1104 HIS 3 1105 ALA 4 1106 PRO 5 1107 ALA 6 1108 SER 7 1109 CYS 8 1110 LEU 9 1111 ASP 10 1112 THR 11 1113 GLN 12 1114 TYR 13 1115 THR 14 1116 CYS 15 1117 ASP 16 1118 ASN 17 1119 HIS 18 1120 GLN 19 1121 CYS 20 1122 ILE 21 1123 SER 22 1124 LYS 23 1125 ASN 24 1126 TRP 25 1127 VAL 26 1128 CYS 27 1129 ASP 28 1130 THR 29 1131 ASP 30 1132 ASN 31 1133 ASP 32 1134 CYS 33 1135 GLY 34 1136 ASP 35 1137 GLY 36 1138 SER 37 1139 ASP 38 1140 GLU 39 1141 LYS 40 1142 ASN 41 1143 CYS 42 1144 ASN 43 1145 SER 44 1146 THR 45 1147 GLU 46 1148 THR 47 1149 HIS 48 1150 HIS 49 1151 HIS 50 1152 HIS 51 1153 HIS 52 1154 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2M0P "Solution Structure Of The Tenth Complement Type Repeat Of Human Megalin" 100.00 52 100.00 100.00 8.98e-28 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CR10 Humans 9606 Eukaryota Metazoa Homo sapiens 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 $CR10 'recombinant technology' . Pichia pastoris X33 pPICaC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CR10 0.6 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 50 mM 'natural abundance' TRIS 50 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CR10 0.6 mM '[U-100% 13C; U-100% 15N]' 'calcium chloride' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TRIS 50 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Saveframe_category software _Name Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Carlsberg Research Center' 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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_15 _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' 0.2 . M pH 6.5 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HN(CO)CA' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CR10 _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 1103 1 THR HA H 3.883 0.003 1 2 1103 1 THR HB H 4.144 0.022 1 3 1103 1 THR HG2 H 1.276 0.024 1 4 1103 1 THR CA C 61.234 0.014 1 5 1103 1 THR CB C 69.103 0.043 1 6 1103 1 THR CG2 C 20.852 0.000 1 7 1104 2 HIS HA H 4.650 0.008 1 8 1104 2 HIS HB2 H 3.103 0.035 1 9 1104 2 HIS HB3 H 3.178 0.027 1 10 1104 2 HIS HD2 H 7.153 0.014 1 11 1104 2 HIS CA C 55.840 0.030 1 12 1104 2 HIS CB C 30.489 0.076 1 13 1104 2 HIS CD2 C 119.657 0.000 1 14 1105 3 ALA H H 8.461 0.004 1 15 1105 3 ALA HA H 4.592 0.007 1 16 1105 3 ALA HB H 1.341 0.009 1 17 1105 3 ALA C C 175.151 0.000 1 18 1105 3 ALA CA C 50.538 0.033 1 19 1105 3 ALA CB C 18.262 0.043 1 20 1105 3 ALA N N 127.611 0.007 1 21 1106 4 PRO HA H 4.416 0.015 1 22 1106 4 PRO HB2 H 2.258 0.012 1 23 1106 4 PRO HB3 H 1.898 0.010 1 24 1106 4 PRO HG2 H 1.938 0.024 1 25 1106 4 PRO HG3 H 1.950 0.014 1 26 1106 4 PRO HD2 H 3.601 0.012 1 27 1106 4 PRO HD3 H 3.736 0.022 1 28 1106 4 PRO C C 176.392 0.000 1 29 1106 4 PRO CA C 62.876 0.026 1 30 1106 4 PRO CB C 32.106 0.011 1 31 1106 4 PRO CG C 27.380 0.023 1 32 1106 4 PRO CD C 50.426 0.030 1 33 1107 5 ALA H H 8.423 0.003 1 34 1107 5 ALA HA H 4.327 0.012 1 35 1107 5 ALA HB H 1.400 0.011 1 36 1107 5 ALA C C 177.560 0.032 1 37 1107 5 ALA CA C 52.423 0.044 1 38 1107 5 ALA CB C 19.425 0.035 1 39 1107 5 ALA N N 124.531 0.061 1 40 1108 6 SER H H 8.245 0.003 1 41 1108 6 SER HA H 4.482 0.011 1 42 1108 6 SER HB2 H 3.832 0.009 1 43 1108 6 SER HB3 H 3.878 0.022 1 44 1108 6 SER C C 174.219 0.020 1 45 1108 6 SER CA C 58.308 0.025 1 46 1108 6 SER CB C 64.274 0.037 1 47 1108 6 SER N N 115.092 0.013 1 48 1109 7 CYS H H 8.456 0.004 1 49 1109 7 CYS HA H 4.911 0.009 1 50 1109 7 CYS HB2 H 2.535 0.005 1 51 1109 7 CYS HB3 H 3.136 0.009 1 52 1109 7 CYS C C 175.594 0.010 1 53 1109 7 CYS CA C 52.983 0.022 1 54 1109 7 CYS CB C 36.292 0.017 1 55 1109 7 CYS N N 120.100 0.055 1 56 1110 8 LEU H H 8.382 0.003 1 57 1110 8 LEU HA H 4.425 0.007 1 58 1110 8 LEU HB2 H 1.476 0.010 1 59 1110 8 LEU HB3 H 1.691 0.009 1 60 1110 8 LEU HG H 1.694 0.006 1 61 1110 8 LEU HD1 H 0.851 0.011 1 62 1110 8 LEU HD2 H 0.907 0.011 1 63 1110 8 LEU C C 178.738 0.006 1 64 1110 8 LEU CA C 54.912 0.023 1 65 1110 8 LEU CB C 43.342 0.016 1 66 1110 8 LEU CG C 27.240 0.024 1 67 1110 8 LEU CD1 C 25.261 0.099 1 68 1110 8 LEU CD2 C 21.980 0.129 1 69 1110 8 LEU N N 120.840 0.018 1 70 1111 9 ASP H H 8.846 0.004 1 71 1111 9 ASP HA H 4.457 0.009 1 72 1111 9 ASP HB2 H 2.772 0.010 1 73 1111 9 ASP HB3 H 2.776 0.006 1 74 1111 9 ASP C C 176.752 0.001 1 75 1111 9 ASP CA C 56.796 0.028 1 76 1111 9 ASP CB C 40.257 0.016 1 77 1111 9 ASP N N 119.941 0.009 1 78 1112 10 THR H H 7.033 0.004 1 79 1112 10 THR HA H 4.279 0.008 1 80 1112 10 THR HB H 4.531 0.005 1 81 1112 10 THR HG2 H 1.256 0.006 1 82 1112 10 THR C C 174.706 0.029 1 83 1112 10 THR CA C 61.133 0.017 1 84 1112 10 THR CB C 68.731 0.014 1 85 1112 10 THR CG2 C 22.203 0.113 1 86 1112 10 THR N N 104.756 0.098 1 87 1113 11 GLN H H 7.884 0.004 1 88 1113 11 GLN HA H 4.768 0.011 1 89 1113 11 GLN HB2 H 1.875 0.008 1 90 1113 11 GLN HB3 H 2.298 0.021 1 91 1113 11 GLN HG2 H 2.207 0.010 1 92 1113 11 GLN HG3 H 2.007 0.008 1 93 1113 11 GLN HE21 H 7.678 0.002 1 94 1113 11 GLN HE22 H 6.660 0.003 1 95 1113 11 GLN C C 174.007 0.001 1 96 1113 11 GLN CA C 54.747 0.109 1 97 1113 11 GLN CB C 32.110 0.004 1 98 1113 11 GLN CG C 34.499 0.007 1 99 1113 11 GLN N N 120.554 0.028 1 100 1113 11 GLN NE2 N 113.116 0.006 1 101 1114 12 TYR H H 9.264 0.004 1 102 1114 12 TYR HA H 4.626 0.010 1 103 1114 12 TYR HB2 H 2.570 0.011 1 104 1114 12 TYR HB3 H 2.640 0.010 1 105 1114 12 TYR HD1 H 6.971 0.009 1 106 1114 12 TYR HD2 H 6.971 0.009 1 107 1114 12 TYR HE1 H 6.759 0.014 1 108 1114 12 TYR HE2 H 6.759 0.014 1 109 1114 12 TYR C C 174.084 0.032 1 110 1114 12 TYR CA C 56.671 0.015 1 111 1114 12 TYR CB C 41.321 0.018 1 112 1114 12 TYR CD1 C 133.406 0.000 1 113 1114 12 TYR CD2 C 133.406 0.000 1 114 1114 12 TYR CE1 C 118.533 0.000 1 115 1114 12 TYR CE2 C 118.533 0.000 1 116 1114 12 TYR N N 122.637 0.042 1 117 1115 13 THR H H 7.521 0.003 1 118 1115 13 THR HA H 4.623 0.009 1 119 1115 13 THR HB H 3.767 0.009 1 120 1115 13 THR HG2 H 1.125 0.009 1 121 1115 13 THR C C 173.489 0.037 1 122 1115 13 THR CA C 61.609 0.016 1 123 1115 13 THR CB C 68.719 0.094 1 124 1115 13 THR CG2 C 20.645 0.030 1 125 1115 13 THR N N 123.073 0.050 1 126 1116 14 CYS H H 8.809 0.005 1 127 1116 14 CYS HA H 4.500 0.017 1 128 1116 14 CYS HB2 H 3.042 0.008 1 129 1116 14 CYS HB3 H 3.371 0.013 1 130 1116 14 CYS C C 176.457 0.025 1 131 1116 14 CYS CA C 55.624 0.024 1 132 1116 14 CYS CB C 42.336 0.039 1 133 1116 14 CYS N N 127.037 0.037 1 134 1117 15 ASP H H 9.567 0.003 1 135 1117 15 ASP HA H 4.275 0.007 1 136 1117 15 ASP HB2 H 3.035 0.008 1 137 1117 15 ASP HB3 H 2.619 0.011 1 138 1117 15 ASP C C 176.938 0.012 1 139 1117 15 ASP CA C 57.876 0.019 1 140 1117 15 ASP CB C 38.830 0.026 1 141 1117 15 ASP N N 127.060 0.028 1 142 1118 16 ASN H H 7.429 0.009 1 143 1118 16 ASN HA H 4.381 0.010 1 144 1118 16 ASN HB2 H 3.282 0.007 1 145 1118 16 ASN HB3 H 2.766 0.011 1 146 1118 16 ASN HD21 H 6.868 0.004 1 147 1118 16 ASN HD22 H 7.518 0.002 1 148 1118 16 ASN CA C 52.475 0.030 1 149 1118 16 ASN CB C 36.911 0.006 1 150 1118 16 ASN N N 115.951 0.035 1 151 1118 16 ASN ND2 N 106.131 0.031 1 152 1119 17 HIS H H 7.996 0.007 1 153 1119 17 HIS HA H 3.833 0.022 1 154 1119 17 HIS HB2 H 3.721 0.020 1 155 1119 17 HIS HB3 H 3.419 0.024 1 156 1119 17 HIS HD2 H 7.211 0.010 1 157 1119 17 HIS CA C 58.201 0.050 1 158 1119 17 HIS CB C 26.103 0.057 1 159 1119 17 HIS N N 109.912 0.025 1 160 1120 18 GLN H H 7.687 0.005 1 161 1120 18 GLN HA H 4.335 0.008 1 162 1120 18 GLN HB2 H 2.279 0.016 1 163 1120 18 GLN HB3 H 2.231 0.004 1 164 1120 18 GLN HG2 H 2.471 0.006 1 165 1120 18 GLN HG3 H 2.312 0.009 1 166 1120 18 GLN C C 173.997 0.013 1 167 1120 18 GLN CA C 56.820 0.024 1 168 1120 18 GLN CB C 29.379 0.040 1 169 1120 18 GLN CG C 34.447 0.015 1 170 1120 18 GLN N N 118.131 0.009 1 171 1121 19 CYS H H 8.522 0.003 1 172 1121 19 CYS HA H 5.648 0.011 1 173 1121 19 CYS HB2 H 2.722 0.013 1 174 1121 19 CYS HB3 H 2.658 0.009 1 175 1121 19 CYS C C 175.751 0.005 1 176 1121 19 CYS CA C 53.116 0.052 1 177 1121 19 CYS CB C 40.916 0.036 1 178 1121 19 CYS N N 119.904 0.018 1 179 1122 20 ILE H H 8.662 0.004 1 180 1122 20 ILE HA H 4.917 0.012 1 181 1122 20 ILE HB H 2.159 0.012 1 182 1122 20 ILE HG12 H 1.537 0.010 1 183 1122 20 ILE HG13 H 1.255 0.013 1 184 1122 20 ILE HG2 H 0.999 0.015 1 185 1122 20 ILE HD1 H 1.075 0.005 1 186 1122 20 ILE C C 174.986 0.000 1 187 1122 20 ILE CA C 58.928 0.040 1 188 1122 20 ILE CB C 44.320 0.030 1 189 1122 20 ILE CG1 C 25.970 0.015 1 190 1122 20 ILE CG2 C 17.058 0.032 1 191 1122 20 ILE CD1 C 17.048 0.016 1 192 1122 20 ILE N N 115.211 0.009 1 193 1123 21 SER H H 6.874 0.005 1 194 1123 21 SER HA H 4.103 0.010 1 195 1123 21 SER HB2 H 2.209 0.006 1 196 1123 21 SER HB3 H 3.021 0.012 1 197 1123 21 SER C C 176.715 0.000 1 198 1123 21 SER CA C 58.375 0.021 1 199 1123 21 SER CB C 62.435 0.016 1 200 1123 21 SER N N 114.626 0.013 1 201 1124 22 LYS H H 8.459 0.004 1 202 1124 22 LYS HA H 3.926 0.009 1 203 1124 22 LYS HB2 H 1.823 0.005 1 204 1124 22 LYS HB3 H 1.716 0.007 1 205 1124 22 LYS HG3 H 1.380 0.007 1 206 1124 22 LYS HD3 H 1.640 0.007 1 207 1124 22 LYS HE3 H 2.940 0.008 1 208 1124 22 LYS C C 178.090 0.008 1 209 1124 22 LYS CA C 59.936 0.028 1 210 1124 22 LYS CB C 32.436 0.019 1 211 1124 22 LYS CG C 26.889 0.038 1 212 1124 22 LYS CD C 29.542 0.015 1 213 1124 22 LYS CE C 41.889 0.041 1 214 1124 22 LYS N N 126.059 0.040 1 215 1125 23 ASN H H 8.161 0.005 1 216 1125 23 ASN HA H 4.534 0.015 1 217 1125 23 ASN HB2 H 2.785 0.010 1 218 1125 23 ASN HB3 H 2.470 0.010 1 219 1125 23 ASN HD21 H 7.455 0.004 1 220 1125 23 ASN HD22 H 6.903 0.003 1 221 1125 23 ASN C C 175.454 0.031 1 222 1125 23 ASN CA C 54.686 0.039 1 223 1125 23 ASN CB C 37.288 0.018 1 224 1125 23 ASN N N 115.331 0.011 1 225 1125 23 ASN ND2 N 112.912 0.005 1 226 1126 24 TRP H H 7.503 0.004 1 227 1126 24 TRP HA H 5.284 0.011 1 228 1126 24 TRP HB2 H 3.196 0.010 1 229 1126 24 TRP HB3 H 3.898 0.008 1 230 1126 24 TRP HD1 H 6.798 0.008 1 231 1126 24 TRP HE1 H 10.093 0.000 1 232 1126 24 TRP HE3 H 7.445 0.008 1 233 1126 24 TRP HZ2 H 7.540 0.002 1 234 1126 24 TRP HZ3 H 7.276 0.007 1 235 1126 24 TRP HH2 H 7.313 0.004 1 236 1126 24 TRP C C 176.723 0.017 1 237 1126 24 TRP CA C 53.788 0.024 1 238 1126 24 TRP CB C 28.746 0.012 1 239 1126 24 TRP CD1 C 123.964 0.000 1 240 1126 24 TRP CE3 C 120.697 0.000 1 241 1126 24 TRP CZ2 C 114.947 0.000 1 242 1126 24 TRP CZ3 C 121.291 0.000 1 243 1126 24 TRP CH2 C 124.961 0.000 1 244 1126 24 TRP N N 117.835 0.040 1 245 1126 24 TRP NE1 N 127.761 0.013 1 246 1127 25 VAL H H 7.380 0.005 1 247 1127 25 VAL HA H 3.838 0.012 1 248 1127 25 VAL HB H 1.954 0.007 1 249 1127 25 VAL HG1 H 0.401 0.009 1 250 1127 25 VAL HG2 H 0.771 0.008 1 251 1127 25 VAL C C 174.870 0.025 1 252 1127 25 VAL CA C 63.386 0.014 1 253 1127 25 VAL CB C 32.070 0.017 1 254 1127 25 VAL CG1 C 22.985 0.048 1 255 1127 25 VAL CG2 C 21.309 0.002 1 256 1127 25 VAL N N 127.153 0.046 1 257 1128 26 CYS H H 8.840 0.007 1 258 1128 26 CYS HA H 5.069 0.010 1 259 1128 26 CYS HB2 H 3.298 0.007 1 260 1128 26 CYS HB3 H 3.022 0.007 1 261 1128 26 CYS C C 175.244 0.000 1 262 1128 26 CYS CA C 56.119 0.077 1 263 1128 26 CYS CB C 36.015 0.032 1 264 1128 26 CYS N N 124.949 0.046 1 265 1129 27 ASP H H 9.848 0.005 1 266 1129 27 ASP HA H 4.965 0.010 1 267 1129 27 ASP HB2 H 2.410 0.014 1 268 1129 27 ASP HB3 H 3.152 0.010 1 269 1129 27 ASP C C 178.638 0.007 1 270 1129 27 ASP CA C 52.274 0.031 1 271 1129 27 ASP CB C 41.666 0.040 1 272 1129 27 ASP N N 121.872 0.093 1 273 1130 28 THR H H 9.281 0.005 1 274 1130 28 THR HA H 3.815 0.012 1 275 1130 28 THR HB H 4.470 0.008 1 276 1130 28 THR HG2 H 1.124 0.009 1 277 1130 28 THR C C 173.298 0.018 1 278 1130 28 THR CA C 66.536 0.035 1 279 1130 28 THR CB C 69.241 0.055 1 280 1130 28 THR CG2 C 21.571 0.046 1 281 1130 28 THR N N 115.135 0.094 1 282 1131 29 ASP H H 7.722 0.004 1 283 1131 29 ASP HA H 4.893 0.011 1 284 1131 29 ASP HB2 H 2.698 0.021 1 285 1131 29 ASP HB3 H 2.488 0.012 1 286 1131 29 ASP CA C 53.358 0.045 1 287 1131 29 ASP CB C 41.907 0.008 1 288 1131 29 ASP N N 122.063 0.086 1 289 1132 30 ASN C C 173.893 0.031 1 290 1132 30 ASN CA C 55.916 0.029 1 291 1132 30 ASN CB C 30.055 0.001 1 292 1133 31 ASP H H 8.180 0.005 1 293 1133 31 ASP HA H 4.759 0.004 1 294 1133 31 ASP HB2 H 2.883 0.003 1 295 1133 31 ASP C C 179.122 0.000 1 296 1133 31 ASP CA C 56.507 0.000 1 297 1133 31 ASP CB C 43.640 0.001 1 298 1133 31 ASP N N 125.235 0.087 1 299 1134 32 CYS HA H 4.559 0.013 1 300 1134 32 CYS HB3 H 3.246 0.006 1 301 1134 32 CYS CA C 58.079 0.000 1 302 1134 32 CYS CB C 43.039 0.000 1 303 1135 33 GLY HA2 H 4.029 0.007 1 304 1135 33 GLY HA3 H 4.029 0.007 1 305 1135 33 GLY CA C 45.517 0.048 1 306 1136 34 ASP HA H 4.791 0.006 1 307 1136 34 ASP HB2 H 2.639 0.010 1 308 1136 34 ASP HB3 H 3.262 0.007 1 309 1136 34 ASP C C 177.992 0.000 1 310 1136 34 ASP CA C 52.394 0.029 1 311 1136 34 ASP CB C 41.085 0.021 1 312 1137 35 GLY H H 8.374 0.008 1 313 1137 35 GLY HA2 H 3.540 0.007 1 314 1137 35 GLY HA3 H 4.148 0.007 1 315 1137 35 GLY C C 177.370 0.000 1 316 1137 35 GLY CA C 45.731 0.011 1 317 1137 35 GLY N N 107.072 0.040 1 318 1138 36 SER H H 9.034 0.005 1 319 1138 36 SER HA H 4.092 0.014 1 320 1138 36 SER HB2 H 4.289 0.008 1 321 1138 36 SER HB3 H 3.930 0.007 1 322 1138 36 SER C C 175.426 0.000 1 323 1138 36 SER CA C 62.477 0.027 1 324 1138 36 SER CB C 62.584 0.007 1 325 1138 36 SER N N 117.237 0.006 1 326 1139 37 ASP H H 10.259 0.009 1 327 1139 37 ASP HA H 4.347 0.006 1 328 1139 37 ASP HB2 H 2.675 0.008 1 329 1139 37 ASP HB3 H 3.083 0.014 1 330 1139 37 ASP C C 174.930 0.005 1 331 1139 37 ASP CA C 54.283 0.025 1 332 1139 37 ASP CB C 40.231 0.018 1 333 1139 37 ASP N N 117.265 0.004 1 334 1140 38 GLU H H 7.710 0.004 1 335 1140 38 GLU HA H 4.782 0.011 1 336 1140 38 GLU HB2 H 1.513 0.008 1 337 1140 38 GLU HB3 H 2.482 0.008 1 338 1140 38 GLU HG2 H 2.006 0.008 1 339 1140 38 GLU HG3 H 1.936 0.008 1 340 1140 38 GLU C C 175.917 0.000 1 341 1140 38 GLU CA C 54.159 0.026 1 342 1140 38 GLU CB C 29.773 0.036 1 343 1140 38 GLU CG C 36.217 0.020 1 344 1140 38 GLU N N 118.160 0.022 1 345 1141 39 LYS H H 7.102 0.004 1 346 1141 39 LYS HA H 4.418 0.009 1 347 1141 39 LYS HB2 H 1.769 0.012 1 348 1141 39 LYS HB3 H 1.877 0.006 1 349 1141 39 LYS HG2 H 1.549 0.008 1 350 1141 39 LYS HG3 H 1.384 0.008 1 351 1141 39 LYS HD3 H 1.706 0.006 1 352 1141 39 LYS HE2 H 3.064 0.008 1 353 1141 39 LYS HE3 H 3.001 0.005 1 354 1141 39 LYS C C 175.721 0.008 1 355 1141 39 LYS CA C 56.584 0.030 1 356 1141 39 LYS CB C 34.112 0.014 1 357 1141 39 LYS CG C 24.011 0.032 1 358 1141 39 LYS CD C 29.694 0.008 1 359 1141 39 LYS CE C 41.728 0.016 1 360 1141 39 LYS N N 119.658 0.035 1 361 1142 40 ASN H H 8.773 0.003 1 362 1142 40 ASN HA H 4.836 0.014 1 363 1142 40 ASN HB2 H 2.740 0.010 1 364 1142 40 ASN HB3 H 2.962 0.007 1 365 1142 40 ASN HD21 H 7.722 0.003 1 366 1142 40 ASN HD22 H 6.991 0.003 1 367 1142 40 ASN C C 175.050 0.021 1 368 1142 40 ASN CA C 53.193 0.061 1 369 1142 40 ASN CB C 38.037 0.025 1 370 1142 40 ASN N N 119.864 0.019 1 371 1142 40 ASN ND2 N 113.516 0.135 1 372 1143 41 CYS H H 8.241 0.008 1 373 1143 41 CYS HA H 4.787 0.008 1 374 1143 41 CYS HB2 H 3.176 0.016 1 375 1143 41 CYS HB3 H 2.694 0.007 1 376 1143 41 CYS C C 175.168 0.000 1 377 1143 41 CYS CA C 54.796 0.024 1 378 1143 41 CYS CB C 39.615 0.023 1 379 1143 41 CYS N N 118.088 0.009 1 380 1144 42 ASN H H 8.684 0.003 1 381 1144 42 ASN HA H 4.674 0.016 1 382 1144 42 ASN HB2 H 2.761 0.008 1 383 1144 42 ASN HB3 H 2.704 0.005 1 384 1144 42 ASN C C 176.421 0.038 1 385 1144 42 ASN CA C 54.581 0.030 1 386 1144 42 ASN CB C 41.185 0.032 1 387 1144 42 ASN N N 121.994 0.030 1 388 1145 43 SER H H 8.353 0.003 1 389 1145 43 SER HA H 4.525 0.013 1 390 1145 43 SER HB2 H 3.979 0.009 1 391 1145 43 SER HB3 H 3.894 0.020 1 392 1145 43 SER C C 175.093 0.029 1 393 1145 43 SER CA C 58.575 0.042 1 394 1145 43 SER CB C 63.738 0.043 1 395 1145 43 SER N N 116.404 0.013 1 396 1146 44 THR H H 8.276 0.004 1 397 1146 44 THR HA H 4.333 0.011 1 398 1146 44 THR HB H 4.286 0.005 1 399 1146 44 THR HG2 H 1.229 0.008 1 400 1146 44 THR C C 174.874 0.016 1 401 1146 44 THR CA C 62.525 0.026 1 402 1146 44 THR CB C 69.642 0.026 1 403 1146 44 THR CG2 C 21.646 0.110 1 404 1146 44 THR N N 115.633 0.008 1 405 1147 45 GLU H H 8.329 0.003 1 406 1147 45 GLU HA H 4.360 0.014 1 407 1147 45 GLU HB2 H 2.067 0.010 1 408 1147 45 GLU HB3 H 1.963 0.013 1 409 1147 45 GLU HG2 H 2.283 0.012 1 410 1147 45 GLU HG3 H 2.268 0.008 1 411 1147 45 GLU C C 176.620 0.005 1 412 1147 45 GLU CA C 56.787 0.020 1 413 1147 45 GLU CB C 30.255 0.037 1 414 1147 45 GLU CG C 36.160 0.014 1 415 1147 45 GLU N N 122.512 0.030 1 416 1148 46 THR H H 8.055 0.003 1 417 1148 46 THR HA H 4.247 0.009 1 418 1148 46 THR HB H 4.121 0.007 1 419 1148 46 THR HG2 H 1.122 0.004 1 420 1148 46 THR CA C 62.238 0.017 1 421 1148 46 THR CB C 69.705 0.021 1 422 1148 46 THR CG2 C 21.393 0.079 1 423 1148 46 THR N N 114.475 0.012 1 stop_ save_