data_6865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for P. falciparum TRAP-TSR domain ; _BMRB_accession_number 6865 _BMRB_flat_file_name bmr6865.str _Entry_type original _Submission_date 2005-10-18 _Accession_date 2005-10-18 _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 Tossavainen Helena . . 2 Permi Perttu . . 3 Kilpelainen Ilkka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "13C chemical shifts" 150 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-08-07 original author . stop_ _Original_release_date 2006-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The layered fold of the TSR domain of P. falciparum TRAP contains a heparin binding site' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16815922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . 2 Pihlajamaa Tero . . 3 Huttunen Toni K. . 4 Raulo Erkki . . 5 Rauvala Heikki . . 6 Permi Perttu . . 7 Kilpelainen Ilkka . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1760 _Page_last 1768 _Year 2006 _Details . loop_ _Keyword 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TRAP-TSR domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TRAP-TSR domain' $TRAP-TSR_domain stop_ _System_molecular_weight 5500 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TRAP-TSR_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TRAP-TSR domain' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GSASCGVWDEWSPCSVTCGK GTRSRKREILHEGCTSEIQE QCEEERCPP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 SER 5 CYS 6 GLY 7 VAL 8 TRP 9 ASP 10 GLU 11 TRP 12 SER 13 PRO 14 CYS 15 SER 16 VAL 17 THR 18 CYS 19 GLY 20 LYS 21 GLY 22 THR 23 ARG 24 SER 25 ARG 26 LYS 27 ARG 28 GLU 29 ILE 30 LEU 31 HIS 32 GLU 33 GLY 34 CYS 35 THR 36 SER 37 GLU 38 ILE 39 GLN 40 GLU 41 GLN 42 CYS 43 GLU 44 GLU 45 GLU 46 ARG 47 CYS 48 PRO 49 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16456 TRAP-TSR 100.00 49 100.00 100.00 3.18e-25 PDB 2BBX "Nmr Solution Structure Of The Tsr Domain Of Malaria Trap Protein" 100.00 49 100.00 100.00 3.18e-25 DBJ BAA31173 "thrombospondin-related protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 8.32e-26 DBJ BAA31174 "thrombospondin-related protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 6.59e-26 DBJ BAA31178 "thrombospondin-related protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 8.15e-26 DBJ BAA31191 "thrombospondin-related protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 8.15e-26 DBJ BAA31192 "thrombospondin-related protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 8.24e-26 EMBL CAA31440 "unnamed protein product [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.41e-25 EMBL CAE46497 "trap [Plasmodium falciparum]" 97.96 331 97.92 100.00 1.59e-27 GB AAA29774 "thrombospondin related anonymous protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.25e-25 GB AAC18657 "thrombospondin related adhesive protein [Plasmodium falciparum]" 97.96 562 97.92 100.00 1.71e-25 GB AAW78130 "thrombospondin-related adhesive protein [Plasmodium falciparum]" 97.96 539 97.92 100.00 2.74e-26 GB AAW78131 "thrombospondin-related adhesive protein [Plasmodium falciparum]" 97.96 557 97.92 100.00 6.97e-26 GB AAW78136 "thrombospondin-related adhesive protein [Plasmodium falciparum]" 97.96 542 97.92 100.00 5.35e-26 PRF 1411304A "thrombospondin related protein TRAP" 97.96 559 97.92 100.00 1.48e-25 PRF 1708291A "thrombospondin related protein" 97.96 559 97.92 100.00 1.27e-25 SP P16893 "RecName: Full=Thrombospondin-related anonymous protein; Flags: Precursor [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.41e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TRAP-TSR_domain 'Plasmodium falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $TRAP-TSR_domain 'recombinant technology' . . . . . 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 $TRAP-TSR_domain 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Task assignment stop_ _Details Goddard_TD_and_Kneller_DG._Sparky_3._University_of_California,_San_Francisco save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label $sample_1 save_ save_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_1H-15N-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label $sample_1 save_ save_1H-13C-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC _Sample_label $sample_1 save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CC(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-13C-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.05 pH temperature 283 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.92 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'TRAP-TSR domain' _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 SER HA H 4.363 0.020 1 2 2 2 SER HB2 H 3.772 0.020 2 3 2 2 SER HB3 H 3.740 0.020 2 4 2 2 SER CA C 57.192 0.200 1 5 2 2 SER CB C 62.688 0.200 1 6 3 3 ALA H H 8.503 0.020 1 7 3 3 ALA HA H 4.226 0.020 1 8 3 3 ALA HB H 1.191 0.020 1 9 3 3 ALA CA C 51.358 0.200 1 10 3 3 ALA CB C 17.785 0.200 1 11 3 3 ALA N N 126.298 0.200 1 12 4 4 SER H H 8.295 0.020 1 13 4 4 SER HA H 4.270 0.020 1 14 4 4 SER HB2 H 3.835 0.020 2 15 4 4 SER HB3 H 3.711 0.020 2 16 4 4 SER CA C 57.380 0.200 1 17 4 4 SER CB C 62.157 0.200 1 18 4 4 SER N N 115.631 0.200 1 19 5 5 CYS N N 119.340 0.200 1 20 5 5 CYS H H 8.539 0.020 1 21 5 5 CYS CA C 54.785 0.200 1 22 5 5 CYS HA H 4.469 0.020 1 23 5 5 CYS CB C 38.737 0.200 1 24 5 5 CYS HB2 H 2.690 0.020 2 25 5 5 CYS HB3 H 2.690 0.020 2 26 6 6 GLY H H 7.945 0.020 1 27 6 6 GLY HA2 H 4.211 0.020 2 28 6 6 GLY HA3 H 3.513 0.020 2 29 6 6 GLY CA C 42.590 0.200 1 30 6 6 GLY N N 108.378 0.200 1 31 7 7 VAL H H 8.187 0.020 1 32 7 7 VAL HA H 3.855 0.020 1 33 7 7 VAL HB H 1.914 0.020 1 34 7 7 VAL HG1 H 0.865 0.020 2 35 7 7 VAL HG2 H 0.815 0.020 2 36 7 7 VAL CA C 60.462 0.200 1 37 7 7 VAL CB C 31.906 0.200 1 38 7 7 VAL CG1 C 19.909 0.200 1 39 7 7 VAL CG2 C 19.053 0.200 1 40 7 7 VAL N N 119.992 0.200 1 41 8 8 TRP H H 8.001 0.020 1 42 8 8 TRP HA H 4.173 0.020 1 43 8 8 TRP HB2 H 2.629 0.020 2 44 8 8 TRP HB3 H 3.017 0.020 2 45 8 8 TRP HD1 H 7.098 0.020 1 46 8 8 TRP HE1 H 9.832 0.020 1 47 8 8 TRP HE3 H 6.831 0.020 1 48 8 8 TRP HZ2 H 7.096 0.020 1 49 8 8 TRP HZ3 H 6.493 0.020 1 50 8 8 TRP HH2 H 6.484 0.020 1 51 8 8 TRP CA C 56.462 0.200 1 52 8 8 TRP CB C 29.729 0.200 1 53 8 8 TRP CD1 C 126.243 0.200 1 54 8 8 TRP CE3 C 117.474 0.200 1 55 8 8 TRP CZ2 C 112.988 0.200 1 56 8 8 TRP CZ3 C 120.771 0.200 1 57 8 8 TRP CH2 C 122.794 0.200 1 58 8 8 TRP N N 125.018 0.200 1 59 8 8 TRP NE1 N 128.801 0.200 1 60 9 9 ASP H H 8.494 0.020 1 61 9 9 ASP HA H 4.643 0.020 1 62 9 9 ASP HB2 H 2.993 0.020 2 63 9 9 ASP HB3 H 2.898 0.020 2 64 9 9 ASP CA C 52.549 0.200 1 65 9 9 ASP CB C 39.966 0.200 1 66 9 9 ASP N N 121.698 0.200 1 67 10 10 GLU H H 8.393 0.020 1 68 10 10 GLU HA H 4.052 0.020 1 69 10 10 GLU HB2 H 2.028 0.020 2 70 10 10 GLU HB3 H 1.863 0.020 2 71 10 10 GLU HG2 H 2.452 0.020 2 72 10 10 GLU HG3 H 2.327 0.020 2 73 10 10 GLU CA C 55.193 0.200 1 74 10 10 GLU CB C 29.068 0.200 1 75 10 10 GLU CG C 34.873 0.200 1 76 10 10 GLU N N 117.440 0.200 1 77 11 11 TRP H H 8.281 0.020 1 78 11 11 TRP HA H 4.378 0.020 1 79 11 11 TRP HB2 H 2.829 0.020 2 80 11 11 TRP HB3 H 3.244 0.020 2 81 11 11 TRP HD1 H 7.191 0.020 1 82 11 11 TRP HE1 H 9.922 0.020 1 83 11 11 TRP HE3 H 7.061 0.020 1 84 11 11 TRP HZ2 H 7.017 0.020 1 85 11 11 TRP HZ3 H 6.644 0.020 1 86 11 11 TRP HH2 H 6.561 0.020 1 87 11 11 TRP CA C 57.282 0.200 1 88 11 11 TRP CB C 29.921 0.200 1 89 11 11 TRP CD1 C 126.841 0.200 1 90 11 11 TRP CE3 C 118.410 0.200 1 91 11 11 TRP CZ2 C 113.605 0.200 1 92 11 11 TRP CZ3 C 120.551 0.200 1 93 11 11 TRP CH2 C 122.683 0.200 1 94 11 11 TRP N N 121.713 0.200 1 95 11 11 TRP NE1 N 129.598 0.200 1 96 12 12 SER H H 9.433 0.020 1 97 12 12 SER HA H 4.731 0.020 1 98 12 12 SER HB2 H 4.461 0.020 2 99 12 12 SER HB3 H 4.121 0.020 2 100 12 12 SER CA C 56.645 0.200 1 101 12 12 SER CB C 62.027 0.200 1 102 12 12 SER N N 119.369 0.200 1 103 13 13 PRO HA H 4.486 0.020 1 104 13 13 PRO HB2 H 1.710 0.020 2 105 13 13 PRO HB3 H 2.320 0.020 2 106 13 13 PRO HG2 H 1.944 0.020 1 107 13 13 PRO HG3 H 1.944 0.020 1 108 13 13 PRO HD2 H 3.617 0.020 2 109 13 13 PRO HD3 H 3.841 0.020 2 110 13 13 PRO CA C 61.495 0.200 1 111 13 13 PRO CB C 30.773 0.200 1 112 13 13 PRO CG C 26.638 0.200 1 113 13 13 PRO CD C 49.085 0.200 1 114 14 14 CYS N N 123.390 0.200 1 115 14 14 CYS H H 9.057 0.020 1 116 14 14 CYS CA C 54.734 0.200 1 117 14 14 CYS HA H 4.423 0.020 1 118 14 14 CYS CB C 38.566 0.200 1 119 14 14 CYS HB2 H 3.186 0.020 2 120 14 14 CYS HB3 H 2.861 0.020 2 121 15 15 SER H H 8.786 0.020 1 122 15 15 SER HA H 4.025 0.020 1 123 15 15 SER HB2 H 4.111 0.020 2 124 15 15 SER HB3 H 4.047 0.020 2 125 15 15 SER HG H 6.369 0.020 1 126 15 15 SER CA C 60.025 0.200 1 127 15 15 SER CB C 61.388 0.200 1 128 15 15 SER N N 122.637 0.200 1 129 16 16 VAL H H 6.751 0.020 1 130 16 16 VAL HA H 4.723 0.020 1 131 16 16 VAL HB H 2.216 0.020 1 132 16 16 VAL HG1 H 0.867 0.020 2 133 16 16 VAL HG2 H 0.233 0.020 2 134 16 16 VAL CA C 57.400 0.200 1 135 16 16 VAL CB C 34.125 0.200 1 136 16 16 VAL CG1 C 20.875 0.200 1 137 16 16 VAL CG2 C 17.183 0.200 1 138 16 16 VAL N N 112.660 0.200 1 139 17 17 THR H H 8.474 0.020 1 140 17 17 THR HA H 4.124 0.020 1 141 17 17 THR HB H 4.211 0.020 1 142 17 17 THR HG2 H 1.113 0.020 1 143 17 17 THR CA C 60.923 0.200 1 144 17 17 THR CB C 67.943 0.200 1 145 17 17 THR CG2 C 20.671 0.200 1 146 17 17 THR N N 109.541 0.200 1 147 18 18 CYS N N 116.067 0.200 1 148 18 18 CYS H H 7.353 0.020 1 149 18 18 CYS CA C 53.151 0.200 1 150 18 18 CYS HA H 4.832 0.020 1 151 18 18 CYS CB C 42.786 0.200 1 152 18 18 CYS HB2 H 2.992 0.020 2 153 18 18 CYS HB3 H 3.053 0.020 2 154 19 19 GLY H H 8.499 0.020 1 155 19 19 GLY HA2 H 4.044 0.020 2 156 19 19 GLY HA3 H 3.710 0.020 2 157 19 19 GLY CA C 43.702 0.200 1 158 19 19 GLY N N 111.529 0.200 1 159 20 20 LYS H H 8.191 0.020 1 160 20 20 LYS HA H 4.708 0.020 1 161 20 20 LYS HB2 H 1.745 0.020 2 162 20 20 LYS HB3 H 1.649 0.020 2 163 20 20 LYS HG2 H 1.387 0.020 2 164 20 20 LYS HG3 H 1.216 0.020 2 165 20 20 LYS HD2 H 1.527 0.020 1 166 20 20 LYS HD3 H 1.527 0.020 1 167 20 20 LYS HE2 H 2.816 0.020 1 168 20 20 LYS HE3 H 2.816 0.020 1 169 20 20 LYS CA C 55.304 0.200 1 170 20 20 LYS CB C 32.965 0.200 1 171 20 20 LYS CG C 24.334 0.200 1 172 20 20 LYS CD C 28.189 0.200 1 173 20 20 LYS CE C 40.886 0.200 1 174 20 20 LYS N N 119.087 0.200 1 175 21 21 GLY H H 8.783 0.020 1 176 21 21 GLY HA2 H 4.361 0.020 2 177 21 21 GLY HA3 H 3.752 0.020 2 178 21 21 GLY CA C 43.889 0.200 1 179 21 21 GLY N N 112.501 0.200 1 180 22 22 THR H H 9.107 0.020 1 181 22 22 THR HA H 5.209 0.020 1 182 22 22 THR HB H 3.922 0.020 1 183 22 22 THR HG2 H 0.997 0.020 1 184 22 22 THR CA C 59.595 0.200 1 185 22 22 THR CB C 71.701 0.200 1 186 22 22 THR CG2 C 20.397 0.200 1 187 22 22 THR N N 116.052 0.200 1 188 23 23 ARG H H 9.078 0.020 1 189 23 23 ARG HA H 4.757 0.020 1 190 23 23 ARG HB2 H 1.988 0.020 2 191 23 23 ARG HB3 H 1.641 0.020 2 192 23 23 ARG HG2 H 0.983 0.020 2 193 23 23 ARG HG3 H 1.125 0.020 2 194 23 23 ARG HD2 H 2.574 0.020 1 195 23 23 ARG HD3 H 2.574 0.020 1 196 23 23 ARG HE H 5.721 0.020 1 197 23 23 ARG CA C 53.309 0.200 1 198 23 23 ARG CB C 32.861 0.200 1 199 23 23 ARG CG C 23.670 0.200 1 200 23 23 ARG CD C 43.100 0.200 1 201 23 23 ARG N N 118.656 0.200 1 202 23 23 ARG NE N 109.440 0.200 1 203 24 24 SER H H 8.861 0.020 1 204 24 24 SER HA H 5.975 0.020 1 205 24 24 SER HB2 H 3.843 0.020 2 206 24 24 SER HB3 H 3.782 0.020 2 207 24 24 SER CA C 56.053 0.200 1 208 24 24 SER CB C 66.634 0.200 1 209 24 24 SER N N 113.336 0.200 1 210 25 25 ARG H H 8.602 0.020 1 211 25 25 ARG HA H 4.630 0.020 1 212 25 25 ARG HB2 H 0.619 0.020 2 213 25 25 ARG HB3 H 0.817 0.020 2 214 25 25 ARG HG2 H 0.258 0.020 2 215 25 25 ARG HG3 H 0.168 0.020 2 216 25 25 ARG HD2 H 1.059 0.020 2 217 25 25 ARG HD3 H 0.824 0.020 2 218 25 25 ARG CA C 53.499 0.200 1 219 25 25 ARG CB C 32.178 0.200 1 220 25 25 ARG CG C 24.003 0.200 1 221 25 25 ARG CD C 41.555 0.200 1 222 25 25 ARG N N 120.516 0.200 1 223 26 26 LYS H H 8.133 0.020 1 224 26 26 LYS HA H 5.617 0.020 1 225 26 26 LYS HB2 H 1.929 0.020 2 226 26 26 LYS HB3 H 1.757 0.020 2 227 26 26 LYS HG2 H 1.411 0.020 2 228 26 26 LYS HG3 H 1.364 0.020 2 229 26 26 LYS HD2 H 1.607 0.020 1 230 26 26 LYS HD3 H 1.607 0.020 1 231 26 26 LYS HE2 H 2.887 0.020 1 232 26 26 LYS HE3 H 2.887 0.020 1 233 26 26 LYS CA C 53.680 0.200 1 234 26 26 LYS CB C 36.151 0.200 1 235 26 26 LYS CG C 23.762 0.200 1 236 26 26 LYS CD C 28.241 0.200 1 237 26 26 LYS CE C 40.913 0.200 1 238 26 26 LYS N N 119.978 0.200 1 239 27 27 ARG H H 8.050 0.020 1 240 27 27 ARG HA H 4.510 0.020 1 241 27 27 ARG HB2 H 1.195 0.020 2 242 27 27 ARG HB3 H 1.142 0.020 2 243 27 27 ARG HG2 H 0.766 0.020 2 244 27 27 ARG HG3 H 0.505 0.020 2 245 27 27 ARG HD2 H 0.271 0.020 2 246 27 27 ARG HD3 H 1.780 0.020 2 247 27 27 ARG HE H 5.952 0.020 1 248 27 27 ARG CA C 53.346 0.200 1 249 27 27 ARG CB C 32.351 0.200 1 250 27 27 ARG CG C 23.120 0.200 1 251 27 27 ARG CD C 42.008 0.200 1 252 27 27 ARG N N 113.848 0.200 1 253 27 27 ARG NE N 112.640 0.200 1 254 28 28 GLU H H 8.287 0.020 1 255 28 28 GLU HA H 4.180 0.020 1 256 28 28 GLU HB2 H 1.779 0.020 2 257 28 28 GLU HB3 H 1.723 0.020 2 258 28 28 GLU HG2 H 2.141 0.020 2 259 28 28 GLU HG3 H 2.037 0.020 2 260 28 28 GLU CA C 54.134 0.200 1 261 28 28 GLU CB C 28.317 0.200 1 262 28 28 GLU CG C 34.853 0.200 1 263 28 28 GLU N N 121.213 0.200 1 264 29 29 ILE H H 8.163 0.020 1 265 29 29 ILE HA H 4.012 0.020 1 266 29 29 ILE HB H 1.564 0.020 1 267 29 29 ILE HG12 H 1.319 0.020 2 268 29 29 ILE HG13 H 0.930 0.020 2 269 29 29 ILE HG2 H 0.566 0.020 1 270 29 29 ILE HD1 H 0.785 0.020 1 271 29 29 ILE CA C 60.251 0.200 1 272 29 29 ILE CB C 38.236 0.200 1 273 29 29 ILE CG1 C 24.994 0.200 1 274 29 29 ILE CG2 C 18.196 0.200 1 275 29 29 ILE CD1 C 12.424 0.200 1 276 29 29 ILE N N 120.177 0.200 1 277 30 30 LEU H H 8.112 0.020 1 278 30 30 LEU HA H 4.125 0.020 1 279 30 30 LEU HB2 H 1.476 0.020 2 280 30 30 LEU HB3 H 1.302 0.020 2 281 30 30 LEU HG H 1.298 0.020 1 282 30 30 LEU HD1 H 0.656 0.020 2 283 30 30 LEU HD2 H 0.623 0.020 2 284 30 30 LEU CA C 54.186 0.200 1 285 30 30 LEU CB C 41.454 0.200 1 286 30 30 LEU CG C 25.552 0.200 1 287 30 30 LEU CD1 C 23.505 0.200 1 288 30 30 LEU CD2 C 21.090 0.200 1 289 30 30 LEU N N 122.810 0.200 1 290 31 31 HIS H H 6.957 0.020 1 291 31 31 HIS HA H 4.599 0.020 1 292 31 31 HIS HB2 H 3.248 0.020 2 293 31 31 HIS HB3 H 3.028 0.020 2 294 31 31 HIS HD2 H 7.009 0.020 1 295 31 31 HIS HE1 H 8.331 0.020 1 296 31 31 HIS CA C 53.027 0.200 1 297 31 31 HIS CB C 29.991 0.200 1 298 31 31 HIS CD2 C 119.981 0.200 1 299 31 31 HIS CE1 C 136.032 0.200 1 300 31 31 HIS N N 111.379 0.200 1 301 32 32 GLU H H 8.782 0.020 1 302 32 32 GLU HA H 4.026 0.020 1 303 32 32 GLU HB2 H 1.939 0.020 1 304 32 32 GLU HB3 H 1.939 0.020 1 305 32 32 GLU HG2 H 2.222 0.020 1 306 32 32 GLU HG3 H 2.222 0.020 1 307 32 32 GLU CA C 56.706 0.200 1 308 32 32 GLU CB C 28.391 0.200 1 309 32 32 GLU CG C 34.690 0.200 1 310 32 32 GLU N N 121.092 0.200 1 311 33 33 GLY H H 9.053 0.020 1 312 33 33 GLY HA2 H 4.269 0.020 2 313 33 33 GLY HA3 H 3.640 0.020 2 314 33 33 GLY CA C 43.951 0.200 1 315 33 33 GLY N N 113.357 0.200 1 316 34 34 CYS N N 118.657 0.200 1 317 34 34 CYS H H 7.254 0.020 1 318 34 34 CYS CA C 54.069 0.200 1 319 34 34 CYS HA H 4.679 0.020 1 320 34 34 CYS CB C 39.680 0.200 1 321 34 34 CYS HB2 H 2.827 0.020 2 322 34 34 CYS HB3 H 2.724 0.020 2 323 35 35 THR H H 8.543 0.020 1 324 35 35 THR HA H 4.286 0.020 1 325 35 35 THR HB H 4.322 0.020 1 326 35 35 THR HG2 H 1.393 0.020 1 327 35 35 THR CA C 61.015 0.200 1 328 35 35 THR CB C 68.696 0.200 1 329 35 35 THR CG2 C 22.050 0.200 1 330 35 35 THR N N 116.700 0.200 1 331 36 36 SER H H 9.034 0.020 1 332 36 36 SER HA H 4.307 0.020 1 333 36 36 SER HB2 H 4.258 0.020 2 334 36 36 SER HB3 H 3.615 0.020 2 335 36 36 SER CA C 57.365 0.200 1 336 36 36 SER CB C 64.128 0.200 1 337 36 36 SER N N 117.392 0.200 1 338 37 37 GLU H H 7.554 0.020 1 339 37 37 GLU HA H 5.600 0.020 1 340 37 37 GLU HB2 H 2.010 0.020 2 341 37 37 GLU HB3 H 1.932 0.020 2 342 37 37 GLU HG2 H 2.194 0.020 2 343 37 37 GLU HG3 H 2.082 0.020 2 344 37 37 GLU CA C 54.664 0.200 1 345 37 37 GLU CB C 32.455 0.200 1 346 37 37 GLU CG C 35.300 0.200 1 347 37 37 GLU N N 120.780 0.200 1 348 38 38 ILE H H 8.444 0.020 1 349 38 38 ILE HA H 4.435 0.020 1 350 38 38 ILE HB H 1.311 0.020 1 351 38 38 ILE HG12 H 0.458 0.020 2 352 38 38 ILE HG13 H 0.954 0.020 2 353 38 38 ILE HG2 H 0.273 0.020 1 354 38 38 ILE HD1 H 0.249 0.020 1 355 38 38 ILE CA C 58.958 0.200 1 356 38 38 ILE CB C 40.784 0.200 1 357 38 38 ILE CG1 C 25.869 0.200 1 358 38 38 ILE CG2 C 16.210 0.200 1 359 38 38 ILE CD1 C 12.321 0.200 1 360 38 38 ILE N N 122.548 0.200 1 361 39 39 GLN H H 8.279 0.020 1 362 39 39 GLN HA H 5.574 0.020 1 363 39 39 GLN HB2 H 1.930 0.020 2 364 39 39 GLN HB3 H 1.889 0.020 2 365 39 39 GLN HG2 H 2.234 0.020 1 366 39 39 GLN HG3 H 2.234 0.020 1 367 39 39 GLN HE21 H 7.542 0.020 2 368 39 39 GLN HE22 H 6.759 0.020 2 369 39 39 GLN CA C 53.062 0.200 1 370 39 39 GLN CB C 31.833 0.200 1 371 39 39 GLN CG C 32.717 0.200 1 372 39 39 GLN N N 121.821 0.200 1 373 39 39 GLN NE2 N 111.987 0.200 1 374 40 40 GLU H H 8.904 0.020 1 375 40 40 GLU HA H 4.673 0.020 1 376 40 40 GLU HB2 H 1.779 0.020 2 377 40 40 GLU HB3 H 1.680 0.020 2 378 40 40 GLU HG2 H 1.752 0.020 2 379 40 40 GLU HG3 H 1.717 0.020 2 380 40 40 GLU CA C 53.150 0.200 1 381 40 40 GLU CB C 32.679 0.200 1 382 40 40 GLU CG C 34.205 0.200 1 383 40 40 GLU N N 120.021 0.200 1 384 41 41 GLN H H 8.431 0.020 1 385 41 41 GLN HA H 4.667 0.020 1 386 41 41 GLN HB2 H 1.950 0.020 1 387 41 41 GLN HB3 H 1.950 0.020 1 388 41 41 GLN HG2 H 2.367 0.020 2 389 41 41 GLN HG3 H 2.220 0.020 2 390 41 41 GLN HE21 H 7.629 0.020 2 391 41 41 GLN HE22 H 6.895 0.020 2 392 41 41 GLN CA C 54.886 0.200 1 393 41 41 GLN CB C 28.826 0.200 1 394 41 41 GLN CG C 33.340 0.200 1 395 41 41 GLN N N 119.572 0.200 1 396 41 41 GLN NE2 N 112.859 0.200 1 397 42 42 CYS N N 119.057 0.200 1 398 42 42 CYS H H 8.329 0.020 1 399 42 42 CYS CA C 52.209 0.200 1 400 42 42 CYS HA H 4.663 0.020 1 401 42 42 CYS CB C 44.964 0.200 1 402 42 42 CYS HB2 H 3.147 0.020 2 403 42 42 CYS HB3 H 2.713 0.020 2 404 43 43 GLU H H 8.610 0.020 1 405 43 43 GLU HA H 4.701 0.020 1 406 43 43 GLU HB2 H 1.699 0.020 2 407 43 43 GLU HB3 H 1.668 0.020 2 408 43 43 GLU HG2 H 1.918 0.020 2 409 43 43 GLU HG3 H 1.816 0.020 2 410 43 43 GLU CA C 54.435 0.200 1 411 43 43 GLU CB C 31.026 0.200 1 412 43 43 GLU CG C 34.867 0.200 1 413 43 43 GLU N N 121.373 0.200 1 414 44 44 GLU H H 8.938 0.020 1 415 44 44 GLU HA H 4.380 0.020 1 416 44 44 GLU HB2 H 2.090 0.020 2 417 44 44 GLU HB3 H 1.367 0.020 2 418 44 44 GLU HG2 H 2.222 0.020 2 419 44 44 GLU HG3 H 1.968 0.020 2 420 44 44 GLU CA C 53.815 0.200 1 421 44 44 GLU CB C 30.489 0.200 1 422 44 44 GLU CG C 34.517 0.200 1 423 44 44 GLU N N 127.128 0.200 1 424 45 45 GLU H H 8.288 0.020 1 425 45 45 GLU HA H 4.240 0.020 1 426 45 45 GLU HB2 H 2.046 0.020 2 427 45 45 GLU HB3 H 1.950 0.020 2 428 45 45 GLU HG2 H 2.260 0.020 2 429 45 45 GLU HG3 H 2.196 0.020 2 430 45 45 GLU CA C 54.785 0.200 1 431 45 45 GLU CB C 29.583 0.200 1 432 45 45 GLU CG C 34.354 0.200 1 433 45 45 GLU N N 118.668 0.200 1 434 46 46 ARG H H 8.550 0.020 1 435 46 46 ARG HA H 4.107 0.020 1 436 46 46 ARG HB2 H 1.745 0.020 1 437 46 46 ARG HB3 H 1.745 0.020 1 438 46 46 ARG HG2 H 1.652 0.020 2 439 46 46 ARG HG3 H 1.601 0.020 2 440 46 46 ARG HD2 H 3.113 0.020 1 441 46 46 ARG HD3 H 3.113 0.020 1 442 46 46 ARG HE H 7.144 0.020 1 443 46 46 ARG CA C 55.527 0.200 1 444 46 46 ARG CB C 28.904 0.200 1 445 46 46 ARG CG C 25.790 0.200 1 446 46 46 ARG CD C 42.431 0.200 1 447 46 46 ARG N N 122.284 0.200 1 448 46 46 ARG NE N 111.769 0.200 1 449 47 47 CYS N N 122.617 0.200 1 450 47 47 CYS H H 8.855 0.020 1 451 47 47 CYS CA C 52.195 0.200 1 452 47 47 CYS HA H 4.703 0.020 1 453 47 47 CYS CB C 39.000 0.200 1 454 47 47 CYS HB2 H 3.167 0.020 2 455 47 47 CYS HB3 H 2.623 0.020 2 456 48 48 PRO HA H 4.612 0.020 1 457 48 48 PRO HB2 H 2.257 0.020 2 458 48 48 PRO HB3 H 1.888 0.020 2 459 48 48 PRO HG2 H 1.970 0.020 1 460 48 48 PRO HG3 H 1.970 0.020 1 461 48 48 PRO HD2 H 3.808 0.020 2 462 48 48 PRO HD3 H 3.622 0.020 2 463 48 48 PRO CA C 60.405 0.200 1 464 48 48 PRO CB C 29.424 0.200 1 465 48 48 PRO CG C 26.245 0.200 1 466 48 48 PRO CD C 49.212 0.200 1 467 49 49 PRO HA H 4.116 0.020 1 468 49 49 PRO HB2 H 2.116 0.020 2 469 49 49 PRO HB3 H 1.805 0.020 2 470 49 49 PRO HG2 H 1.894 0.020 1 471 49 49 PRO HG3 H 1.894 0.020 1 472 49 49 PRO HD2 H 3.659 0.020 2 473 49 49 PRO HD3 H 3.540 0.020 2 474 49 49 PRO CA C 63.435 0.200 1 475 49 49 PRO CB C 30.824 0.200 1 476 49 49 PRO CG C 26.104 0.200 1 477 49 49 PRO CD C 48.977 0.200 1 stop_ save_