data_19029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of K2A1: N-terminal repeat of the K2A domain of Plasmodium falciparum knob - associated histidine rich protein (KAHRP). ; _BMRB_accession_number 19029 _BMRB_flat_file_name bmr19029.str _Entry_type original _Submission_date 2013-02-12 _Accession_date 2013-02-12 _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 Ganguly 'Akshay Kumar' . . 2 Bhavesh 'Neel Sarovar' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 212 "13C chemical shifts" 219 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-05 original BMRB . stop_ _Original_release_date 2015-06-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic association of PfEMP1 and KAHRP in knobs mediates cytoadherence during Plasmodium invasion ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25726759 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ganguly 'Akshay Kumar' . . 2 Ranjan Priyatosh . . 3 Kumar Ashutosh . . 4 Bhavesh 'Neel Sarovar' . . stop_ _Journal_abbreviation 'Sci Rep.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8617 _Page_last 8617 _Year 2015 _Details . loop_ _Keyword 'Intrinsically disordered proteins' 'Knob Associated Histidine Rich Protein' 'Plasmodium falciparum' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K2A1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K2A1 $K2A1 stop_ _System_molecular_weight 7028.7 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_K2A1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K2A1 _Molecular_mass 7028.7 _Mol_thiol_state 'not present' loop_ _Biological_function 'Role in formation of knob during erythrocyte invasion by the plasmodium' stop_ _Details 'Intrinsically disordered protein' ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; MGKHHSSKKHEGNDGEGEKK KKSKKHKDHDGEKKKSKKHK DNEDAESVKSKKLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 LYS 4 4 HIS 5 5 HIS 6 6 SER 7 7 SER 8 8 LYS 9 9 LYS 10 10 HIS 11 11 GLU 12 12 GLY 13 13 ASN 14 14 ASP 15 15 GLY 16 16 GLU 17 17 GLY 18 18 GLU 19 19 LYS 20 20 LYS 21 21 LYS 22 22 LYS 23 23 SER 24 24 LYS 25 25 LYS 26 26 HIS 27 27 LYS 28 28 ASP 29 29 HIS 30 30 ASP 31 31 GLY 32 32 GLU 33 33 LYS 34 34 LYS 35 35 LYS 36 36 SER 37 37 LYS 38 38 LYS 39 39 HIS 40 40 LYS 41 41 ASP 42 42 ASN 43 43 GLU 44 44 ASP 45 45 ALA 46 46 GLU 47 47 SER 48 48 VAL 49 49 LYS 50 50 SER 51 51 LYS 52 52 LYS 53 53 LEU 54 54 GLU 55 55 HIS 56 56 HIS 57 57 HIS 58 58 HIS 59 59 HIS 60 60 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 EMBL CAA68268 "KAHRP [Plasmodium falciparum]" 83.33 657 100.00 100.00 4.00e-06 EMBL CAA68270 "unnamed protein product, partial [Plasmodium falciparum]" 83.33 277 100.00 100.00 3.29e-06 GB AAA29629 "knob-associated histidine rich protein, partial [Plasmodium falciparum]" 83.33 634 100.00 100.00 5.19e-06 GB AAA29630 "knob-associated histidine-rich protein precursor, partial [Plasmodium falciparum]" 83.33 473 100.00 100.00 4.37e-06 GB AAA29632 "knob protein precursor [Plasmodium falciparum]" 83.33 634 100.00 100.00 4.72e-06 GB AAC71810 "knob-associated histidine-rich protein [Plasmodium falciparum 3D7]" 83.33 654 100.00 100.00 5.07e-06 GB AAD23574 "knob-associated histidine-rich protein, partial [Plasmodium falciparum]" 83.33 203 100.00 100.00 4.30e-18 PRF 1407234A "knob-associated His-rich protein [Plasmodium falciparum]" 83.33 473 100.00 100.00 4.37e-06 PRF 1413318A "knob protein [Plasmodium falciparum]" 83.33 634 100.00 100.00 4.72e-06 PRF 2206359A "knob-associated His-rich protein [Plasmodium falciparum]" 83.33 617 100.00 100.00 5.63e-06 REF XP_001349534 "knob-associated histidine-rich protein [Plasmodium falciparum 3D7]" 83.33 654 100.00 100.00 5.07e-06 SP P05229 "RecName: Full=Knob-associated histidine-rich protein; Short=KAHRP" 83.33 277 100.00 100.00 3.29e-06 SP P06719 "RecName: Full=Knob-associated histidine-rich protein; Short=KAHRP; Flags: Precursor" 83.33 657 100.00 100.00 4.00e-06 SP P09346 "RecName: Full=Knob-associated histidine-rich protein; Short=KAHRP; Short=KP; Flags: Precursor" 83.33 634 100.00 100.00 5.19e-06 SP P13817 "RecName: Full=Knob-associated histidine-rich protein; Short=HRPI; Short=KAHRP; Flags: Precursor" 83.33 473 100.00 100.00 4.37e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $K2A1 'Malaria parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 3D7 KAHRP 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 $K2A1 'recombinant technology' . Escherichia coli 'BL21 (DE3) CodonPlus' pET28b 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 $K2A1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'Avance III, TCI probehaed' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Avance III, TCI probehaed' 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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_NCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_2D_CACO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $sample_1 save_ save_3D_C(CCCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CCCO)NH' _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' 300 . mM pH 6.2 . pH pressure 1 . atm temperature 278 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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' '3D HNCO' '3D HNCACB' '3D H(CCCO)NH' '3D C(CCCO)NH' 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 K2A1 _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 1 1 MET C C 178.2 0.3 1 2 1 1 MET CA C 56.5 0.3 1 3 1 1 MET CB C 30.4 0.3 1 4 1 1 MET CG C 35.9 0.3 1 5 2 2 GLY H H 8.74 0.02 1 6 2 2 GLY HA2 H 3.89 0.02 1 7 2 2 GLY C C 174.4 0.3 1 8 2 2 GLY CA C 45.0 0.3 1 9 2 2 GLY N N 110.1 0.3 1 10 3 3 LYS H H 8.37 0.02 1 11 3 3 LYS HA H 4.27 0.02 1 12 3 3 LYS HB3 H 1.73 0.02 1 13 3 3 LYS HG2 H 1.36 0.02 1 14 3 3 LYS HD2 H 1.63 0.02 1 15 3 3 LYS HE2 H 2.94 0.02 1 16 3 3 LYS C C 177.1 0.3 1 17 3 3 LYS CA C 56.5 0.3 1 18 3 3 LYS CB C 32.8 0.3 1 19 3 3 LYS CG C 24.4 0.3 1 20 3 3 LYS CD C 28.8 0.3 1 21 3 3 LYS CE C 41.8 0.3 1 22 3 3 LYS N N 119.9 0.3 1 23 4 4 HIS H H 8.87 0.02 1 24 4 4 HIS HA H 4.64 0.02 1 25 4 4 HIS HB3 H 3.14 0.02 1 26 4 4 HIS C C 174.6 0.3 1 27 4 4 HIS CA C 55.6 0.3 1 28 4 4 HIS CB C 29.4 0.3 1 29 4 4 HIS N N 119.9 0.3 1 30 5 5 HIS H H 8.94 0.02 1 31 5 5 HIS HA H 4.64 0.02 1 32 5 5 HIS HB3 H 3.18 0.02 1 33 5 5 HIS C C 174.7 0.3 1 34 5 5 HIS CA C 55.8 0.3 1 35 5 5 HIS CB C 29.5 0.3 1 36 5 5 HIS N N 121.3 0.3 1 37 6 6 SER H H 8.85 0.02 1 38 6 6 SER HA H 4.45 0.02 1 39 6 6 SER HB2 H 3.80 0.02 1 40 6 6 SER C C 174.7 0.3 1 41 6 6 SER CA C 58.3 0.3 1 42 6 6 SER CB C 63.8 0.3 1 43 6 6 SER N N 117.9 0.3 1 44 7 7 SER H H 8.81 0.02 1 45 7 7 SER HA H 4.45 0.02 1 46 7 7 SER HB2 H 3.79 0.02 1 47 7 7 SER C C 174.7 0.3 1 48 7 7 SER CA C 58.5 0.3 1 49 7 7 SER CB C 63.7 0.3 1 50 7 7 SER N N 118.5 0.3 1 51 8 8 LYS H H 8.53 0.02 1 52 8 8 LYS C C 176.7 0.3 1 53 8 8 LYS CA C 56.3 0.3 1 54 8 8 LYS CB C 33.0 0.3 1 55 8 8 LYS N N 123.0 0.3 1 56 9 9 LYS HA H 4.26 0.02 1 57 9 9 LYS HB3 H 1.73 0.02 1 58 9 9 LYS HG2 H 1.45 0.02 1 59 9 9 LYS HD2 H 1.64 0.02 1 60 9 9 LYS HE2 H 2.94 0.02 1 61 9 9 LYS C C 176.4 0.3 1 62 9 9 LYS CA C 56.4 0.3 1 63 9 9 LYS CB C 33.0 0.3 1 64 9 9 LYS CG C 24.4 0.3 1 65 9 9 LYS CD C 28.7 0.3 1 66 9 9 LYS CE C 41.8 0.3 1 67 10 10 HIS H H 8.76 0.02 1 68 10 10 HIS HA H 4.64 0.02 1 69 10 10 HIS HB3 H 3.14 0.02 1 70 10 10 HIS C C 174.6 0.3 1 71 10 10 HIS CA C 55.6 0.3 1 72 10 10 HIS CB C 29.2 0.3 1 73 10 10 HIS N N 120.1 0.3 1 74 11 11 GLU H H 8.68 0.02 1 75 11 11 GLU HA H 4.26 0.02 1 76 11 11 GLU HB2 H 2.02 0.02 2 77 11 11 GLU HB3 H 1.83 0.02 2 78 11 11 GLU HG2 H 2.39 0.02 2 79 11 11 GLU HG3 H 2.20 0.02 2 80 11 11 GLU C C 176.8 0.3 1 81 11 11 GLU CA C 56.4 0.3 1 82 11 11 GLU CB C 30.4 0.3 1 83 11 11 GLU CG C 35.9 0.3 1 84 11 11 GLU N N 122.5 0.3 1 85 12 12 GLY H H 8.67 0.02 1 86 12 12 GLY HA2 H 3.89 0.02 1 87 12 12 GLY C C 173.9 0.3 1 88 12 12 GLY CA C 45.2 0.3 1 89 12 12 GLY N N 109.7 0.3 1 90 13 13 ASN H H 8.59 0.02 1 91 13 13 ASN HA H 4.73 0.02 1 92 13 13 ASN HB2 H 2.86 0.02 1 93 13 13 ASN C C 175.3 0.3 1 94 13 13 ASN CA C 53.0 0.3 1 95 13 13 ASN CB C 39.0 0.3 1 96 13 13 ASN N N 118.2 0.3 1 97 14 14 ASP H H 8.65 0.02 1 98 14 14 ASP HA H 4.55 0.02 1 99 14 14 ASP HB2 H 2.67 0.02 1 100 14 14 ASP C C 177.0 0.3 1 101 14 14 ASP CA C 54.5 0.3 1 102 14 14 ASP CB C 40.9 0.3 1 103 14 14 ASP N N 120.3 0.3 1 104 15 15 GLY H H 8.59 0.02 1 105 15 15 GLY HA2 H 3.89 0.02 1 106 15 15 GLY C C 174.8 0.3 1 107 15 15 GLY CA C 45.5 0.3 1 108 15 15 GLY N N 108.7 0.3 1 109 16 16 GLU H H 8.44 0.02 1 110 16 16 GLU HA H 4.09 0.02 1 111 16 16 GLU HB2 H 2.11 0.02 2 112 16 16 GLU HB3 H 1.93 0.02 2 113 16 16 GLU HG2 H 2.39 0.02 1 114 16 16 GLU C C 177.5 0.3 1 115 16 16 GLU CA C 57.0 0.3 1 116 16 16 GLU CB C 30.0 0.3 1 117 16 16 GLU CG C 35.9 0.3 1 118 16 16 GLU N N 120.0 0.3 1 119 17 17 GLY H H 8.64 0.02 1 120 17 17 GLY HA2 H 3.89 0.02 1 121 17 17 GLY C C 174.7 0.3 1 122 17 17 GLY CA C 45.5 0.3 1 123 17 17 GLY N N 109.1 0.3 1 124 18 18 GLU H H 8.39 0.02 1 125 18 18 GLU HA H 4.08 0.02 1 126 18 18 GLU HB2 H 2.12 0.02 1 127 18 18 GLU HG2 H 2.39 0.02 1 128 18 18 GLU C C 177.1 0.3 1 129 18 18 GLU CA C 56.9 0.3 1 130 18 18 GLU CB C 30.0 0.3 1 131 18 18 GLU CG C 35.9 0.3 1 132 18 18 GLU N N 120.3 0.3 1 133 19 19 LYS H H 8.46 0.02 1 134 19 19 LYS HA H 4.17 0.02 1 135 19 19 LYS HB3 H 1.92 0.02 1 136 19 19 LYS HG2 H 1.37 0.02 1 137 19 19 LYS HD2 H 1.73 0.02 1 138 19 19 LYS HE2 H 2.94 0.02 1 139 19 19 LYS C C 176.8 0.3 1 140 19 19 LYS CA C 56.6 0.3 1 141 19 19 LYS CB C 32.9 0.3 1 142 19 19 LYS CG C 24.6 0.3 1 143 19 19 LYS CD C 28.7 0.3 1 144 19 19 LYS CE C 41.8 0.3 1 145 19 19 LYS N N 122.0 0.3 1 146 20 20 LYS H H 8.28 0.02 1 147 20 20 LYS HA H 4.28 0.02 1 148 20 20 LYS HB3 H 1.82 0.02 1 149 20 20 LYS HG2 H 1.44 0.02 1 150 20 20 LYS HD2 H 1.64 0.02 1 151 20 20 LYS HE2 H 2.96 0.02 1 152 20 20 LYS C C 177.2 0.3 1 153 20 20 LYS CA C 57.1 0.3 1 154 20 20 LYS CB C 32.7 0.3 1 155 20 20 LYS CG C 24.6 0.3 1 156 20 20 LYS CD C 28.7 0.3 1 157 20 20 LYS CE C 41.8 0.3 1 158 20 20 LYS N N 122.4 0.3 1 159 21 21 LYS H H 8.27 0.02 1 160 21 21 LYS HA H 4.35 0.02 1 161 21 21 LYS HB3 H 1.92 0.02 1 162 21 21 LYS HG2 H 1.44 0.02 1 163 21 21 LYS HD2 H 1.74 0.02 1 164 21 21 LYS HE2 H 2.98 0.02 1 165 21 21 LYS C C 176.8 0.3 1 166 21 21 LYS CA C 56.7 0.3 1 167 21 21 LYS CB C 32.7 0.3 1 168 21 21 LYS CG C 24.4 0.3 1 169 21 21 LYS CD C 28.7 0.3 1 170 21 21 LYS CE C 41.8 0.3 1 171 21 21 LYS N N 121.4 0.3 1 172 22 22 LYS H H 8.41 0.02 1 173 22 22 LYS HA H 4.27 0.02 1 174 22 22 LYS HB3 H 1.83 0.02 1 175 22 22 LYS HG2 H 1.44 0.02 1 176 22 22 LYS HD2 H 1.68 0.02 1 177 22 22 LYS HE2 H 2.95 0.02 1 178 22 22 LYS C C 177.0 0.3 1 179 22 22 LYS CA C 56.6 0.3 1 180 22 22 LYS CB C 32.9 0.3 1 181 22 22 LYS CG C 24.4 0.3 1 182 22 22 LYS CD C 28.7 0.3 1 183 22 22 LYS CE C 41.6 0.3 1 184 22 22 LYS N N 122.0 0.3 1 185 23 23 SER H H 8.55 0.02 1 186 23 23 SER HA H 4.36 0.02 1 187 23 23 SER HB2 H 3.80 0.02 1 188 23 23 SER C C 175.0 0.3 1 189 23 23 SER CA C 58.4 0.3 1 190 23 23 SER CB C 63.8 0.3 1 191 23 23 SER N N 117.3 0.3 1 192 24 24 LYS H H 8.62 0.02 1 193 24 24 LYS HA H 4.26 0.02 1 194 24 24 LYS HB3 H 1.82 0.02 1 195 24 24 LYS HG2 H 1.37 0.02 1 196 24 24 LYS HD2 H 1.64 0.02 1 197 24 24 LYS HE2 H 2.97 0.02 1 198 24 24 LYS C C 176.6 0.3 1 199 24 24 LYS CA C 56.4 0.3 1 200 24 24 LYS CB C 33.1 0.3 1 201 24 24 LYS CG C 24.3 0.3 1 202 24 24 LYS CD C 28.7 0.3 1 203 24 24 LYS CE C 41.8 0.3 1 204 24 24 LYS N N 123.5 0.3 1 205 25 25 LYS H H 8.51 0.02 1 206 25 25 LYS HA H 4.26 0.02 1 207 25 25 LYS HB3 H 1.75 0.02 1 208 25 25 LYS HG2 H 1.46 0.02 1 209 25 25 LYS HD2 H 1.67 0.02 1 210 25 25 LYS HE2 H 2.95 0.02 1 211 25 25 LYS C C 176.7 0.3 1 212 25 25 LYS CA C 56.4 0.3 1 213 25 25 LYS CB C 32.9 0.3 1 214 25 25 LYS N N 122.4 0.3 1 215 26 26 HIS H H 8.69 0.02 1 216 26 26 HIS HA H 4.55 0.02 1 217 26 26 HIS HB3 H 3.14 0.02 1 218 26 26 HIS C C 174.7 0.3 1 219 26 26 HIS CA C 55.9 0.3 1 220 26 26 HIS CB C 29.5 0.3 1 221 26 26 HIS N N 120.5 0.3 1 222 27 27 LYS H H 8.61 0.02 1 223 27 27 LYS HA H 4.36 0.02 1 224 27 27 LYS HB3 H 1.82 0.02 1 225 27 27 LYS HG2 H 1.36 0.02 1 226 27 27 LYS HD2 H 1.64 0.02 1 227 27 27 LYS HE2 H 2.96 0.02 1 228 27 27 LYS C C 176.5 0.3 1 229 27 27 LYS CA C 56.1 0.3 1 230 27 27 LYS CB C 33.0 0.3 1 231 27 27 LYS CG C 24.3 0.3 1 232 27 27 LYS CD C 28.7 0.3 1 233 27 27 LYS CE C 41.8 0.3 1 234 27 27 LYS N N 123.4 0.3 1 235 28 28 ASP H H 8.64 0.02 1 236 28 28 ASP HA H 4.73 0.02 1 237 28 28 ASP HB2 H 2.58 0.02 1 238 28 28 ASP C C 176.5 0.3 1 239 28 28 ASP CA C 54.7 0.3 1 240 28 28 ASP CB C 41.0 0.3 1 241 28 28 ASP N N 121.4 0.3 1 242 29 29 HIS H H 8.69 0.02 1 243 29 29 HIS HA H 4.64 0.02 1 244 29 29 HIS HB2 H 3.26 0.02 2 245 29 29 HIS HB3 H 3.17 0.02 2 246 29 29 HIS C C 175.0 0.3 1 247 29 29 HIS CA C 55.9 0.3 1 248 29 29 HIS CB C 29.0 0.3 1 249 29 29 HIS N N 118.7 0.3 1 250 30 30 ASP H H 8.63 0.02 1 251 30 30 ASP HA H 4.45 0.02 1 252 30 30 ASP HB2 H 2.77 0.02 1 253 30 30 ASP C C 176.6 0.3 1 254 30 30 ASP CA C 54.9 0.3 1 255 30 30 ASP CB C 41.0 0.3 1 256 30 30 ASP N N 121.2 0.3 1 257 31 31 GLY H H 8.60 0.02 1 258 31 31 GLY HA2 H 3.89 0.02 1 259 31 31 GLY C C 174.7 0.3 1 260 31 31 GLY CA C 45.6 0.3 1 261 31 31 GLY N N 109.1 0.3 1 262 32 32 GLU H H 8.28 0.02 1 263 32 32 GLU HA H 4.07 0.02 1 264 32 32 GLU HB2 H 1.92 0.02 1 265 32 32 GLU HG2 H 2.19 0.02 1 266 32 32 GLU C C 177.0 0.3 1 267 32 32 GLU CA C 56.6 0.3 1 268 32 32 GLU CB C 30.1 0.3 1 269 32 32 GLU CG C 35.8 0.3 1 270 32 32 GLU N N 120.0 0.3 1 271 33 33 LYS H H 8.41 0.02 1 272 33 33 LYS HA H 4.36 0.02 1 273 33 33 LYS HB3 H 1.77 0.02 1 274 33 33 LYS HG2 H 1.45 0.02 1 275 33 33 LYS HD2 H 1.74 0.02 1 276 33 33 LYS HE2 H 2.98 0.02 1 277 33 33 LYS C C 177.2 0.3 1 278 33 33 LYS CA C 56.9 0.3 1 279 33 33 LYS CB C 32.6 0.3 1 280 33 33 LYS CG C 24.3 0.3 1 281 33 33 LYS CD C 28.7 0.3 1 282 33 33 LYS CE C 41.8 0.3 1 283 33 33 LYS N N 121.4 0.3 1 284 34 34 LYS H H 8.40 0.02 1 285 34 34 LYS HA H 4.26 0.02 1 286 34 34 LYS HB3 H 1.92 0.02 1 287 34 34 LYS HG2 H 1.41 0.02 1 288 34 34 LYS HD2 H 1.68 0.02 1 289 34 34 LYS HE2 H 2.98 0.02 1 290 34 34 LYS C C 176.9 0.3 1 291 34 34 LYS CA C 56.6 0.3 1 292 34 34 LYS CB C 32.9 0.3 1 293 34 34 LYS CG C 24.3 0.3 1 294 34 34 LYS CD C 28.7 0.3 1 295 34 34 LYS CE C 41.8 0.3 1 296 34 34 LYS N N 122.2 0.3 1 297 35 35 LYS H H 8.47 0.02 1 298 35 35 LYS HA H 4.36 0.02 1 299 35 35 LYS HB3 H 1.83 0.02 1 300 35 35 LYS HG2 H 1.44 0.02 1 301 35 35 LYS HD2 H 1.68 0.02 1 302 35 35 LYS HE2 H 2.97 0.02 1 303 35 35 LYS C C 176.8 0.3 1 304 35 35 LYS CA C 56.5 0.3 1 305 35 35 LYS CB C 33.0 0.3 1 306 35 35 LYS CG C 24.3 0.3 1 307 35 35 LYS CD C 28.7 0.3 1 308 35 35 LYS CE C 41.8 0.3 1 309 35 35 LYS N N 122.1 0.3 1 310 36 36 SER H H 8.55 0.02 1 311 36 36 SER HA H 4.54 0.02 1 312 36 36 SER HB2 H 4.38 0.02 1 313 36 36 SER C C 175.0 0.3 1 314 36 36 SER CA C 58.4 0.3 1 315 36 36 SER CB C 63.9 0.3 1 316 36 36 SER N N 117.3 0.3 1 317 37 37 LYS H H 8.67 0.02 1 318 37 37 LYS CA C 56.3 0.3 1 319 37 37 LYS CB C 33.0 0.3 1 320 37 37 LYS N N 123.5 0.3 1 321 38 38 LYS HA H 4.27 0.02 1 322 38 38 LYS HB3 H 1.74 0.02 1 323 38 38 LYS HG2 H 1.45 0.02 1 324 38 38 LYS HD2 H 1.67 0.02 1 325 38 38 LYS HE2 H 2.94 0.02 1 326 38 38 LYS C C 176.5 0.3 1 327 38 38 LYS CA C 56.5 0.3 1 328 38 38 LYS CB C 33.0 0.3 1 329 38 38 LYS CG C 24.3 0.3 1 330 38 38 LYS CD C 28.7 0.3 1 331 38 38 LYS CE C 41.8 0.3 1 332 39 39 HIS H H 8.68 0.02 1 333 39 39 HIS HA H 4.54 0.02 1 334 39 39 HIS HB3 H 3.14 0.02 1 335 39 39 HIS C C 174.7 0.3 1 336 39 39 HIS CA C 55.7 0.3 1 337 39 39 HIS CB C 29.5 0.3 1 338 39 39 HIS N N 120.4 0.3 1 339 40 40 LYS H H 8.68 0.02 1 340 40 40 LYS HA H 4.36 0.02 1 341 40 40 LYS HB3 H 1.83 0.02 1 342 40 40 LYS HG2 H 1.45 0.02 1 343 40 40 LYS HD2 H 1.64 0.02 1 344 40 40 LYS HE2 H 2.95 0.02 1 345 40 40 LYS C C 175.9 0.3 1 346 40 40 LYS CA C 56.3 0.3 1 347 40 40 LYS CB C 33.0 0.3 1 348 40 40 LYS CG C 24.3 0.3 1 349 40 40 LYS CD C 28.7 0.3 1 350 40 40 LYS CE C 41.8 0.3 1 351 40 40 LYS N N 123.5 0.3 1 352 41 41 ASP H H 8.70 0.02 1 353 41 41 ASP HA H 4.72 0.02 1 354 41 41 ASP HB2 H 2.76 0.02 2 355 41 41 ASP HB3 H 2.58 0.02 2 356 41 41 ASP C C 176.4 0.3 1 357 41 41 ASP CA C 54.9 0.3 1 358 41 41 ASP CB C 41.0 0.3 1 359 41 41 ASP N N 121.5 0.3 1 360 42 42 ASN H H 8.56 0.02 1 361 42 42 ASN HA H 4.66 0.02 1 362 42 42 ASN HB2 H 2.76 0.02 1 363 42 42 ASN C C 175.5 0.3 1 364 42 42 ASN CA C 53.5 0.3 1 365 42 42 ASN CB C 38.7 0.3 1 366 42 42 ASN N N 117.8 0.3 1 367 43 43 GLU H H 8.46 0.02 1 368 43 43 GLU HA H 4.17 0.02 1 369 43 43 GLU HB2 H 2.20 0.02 2 370 43 43 GLU HB3 H 2.01 0.02 2 371 43 43 GLU HG2 H 2.39 0.02 1 372 43 43 GLU C C 176.6 0.3 1 373 43 43 GLU CA C 57.1 0.3 1 374 43 43 GLU CB C 30.0 0.3 1 375 43 43 GLU CG C 36.1 0.3 1 376 43 43 GLU N N 120.4 0.3 1 377 44 44 ASP H H 8.53 0.02 1 378 44 44 ASP HA H 4.73 0.02 1 379 44 44 ASP HB2 H 2.69 0.02 1 380 44 44 ASP C C 176.6 0.3 1 381 44 44 ASP CA C 54.6 0.3 1 382 44 44 ASP CB C 40.9 0.3 1 383 44 44 ASP N N 120.7 0.3 1 384 45 45 ALA H H 8.41 0.02 1 385 45 45 ALA HA H 4.17 0.02 1 386 45 45 ALA HB H 1.36 0.02 1 387 45 45 ALA C C 178.9 0.3 1 388 45 45 ALA CA C 53.5 0.3 1 389 45 45 ALA CB C 18.9 0.3 1 390 45 45 ALA N N 123.6 0.3 1 391 46 46 GLU H H 8.49 0.02 1 392 46 46 GLU HA H 4.18 0.02 1 393 46 46 GLU HB2 H 2.02 0.02 1 394 46 46 GLU HG2 H 2.20 0.02 1 395 46 46 GLU C C 177.5 0.3 1 396 46 46 GLU CA C 57.4 0.3 1 397 46 46 GLU CB C 29.6 0.3 1 398 46 46 GLU CG C 36.2 0.3 1 399 46 46 GLU N N 118.3 0.3 1 400 47 47 SER H H 8.31 0.02 1 401 47 47 SER HA H 4.36 0.02 1 402 47 47 SER HB2 H 3.90 0.02 1 403 47 47 SER C C 175.4 0.3 1 404 47 47 SER CA C 59.2 0.3 1 405 47 47 SER CB C 63.4 0.3 1 406 47 47 SER N N 116.1 0.3 1 407 48 48 VAL H H 8.33 0.02 1 408 48 48 VAL HA H 3.95 0.02 1 409 48 48 VAL HB H 1.92 0.02 1 410 48 48 VAL HG2 H 0.89 0.02 1 411 48 48 VAL C C 177.0 0.3 1 412 48 48 VAL CA C 56.9 0.3 1 413 48 48 VAL CB C 32.7 0.3 1 414 48 48 VAL CG2 C 21.2 0.3 1 415 48 48 VAL N N 122.8 0.3 1 416 49 49 LYS H H 8.27 0.02 1 417 49 49 LYS HA H 4.27 0.02 1 418 49 49 LYS HB3 H 1.87 0.02 1 419 49 49 LYS HG2 H 1.44 0.02 1 420 49 49 LYS HD2 H 1.64 0.02 1 421 49 49 LYS HE2 H 2.94 0.02 1 422 49 49 LYS C C 177.3 0.3 1 423 49 49 LYS CA C 57.3 0.3 1 424 49 49 LYS CB C 32.7 0.3 1 425 49 49 LYS CG C 24.7 0.3 1 426 49 49 LYS CD C 29.1 0.3 1 427 49 49 LYS CE C 41.8 0.3 1 428 49 49 LYS N N 122.7 0.3 1 429 50 50 SER H H 8.34 0.02 1 430 50 50 SER HA H 4.35 0.02 1 431 50 50 SER HB2 H 3.89 0.02 1 432 50 50 SER C C 175.2 0.3 1 433 50 50 SER CA C 59.2 0.3 1 434 50 50 SER CB C 63.5 0.3 1 435 50 50 SER N N 115.5 0.3 1 436 51 51 LYS H H 8.11 0.02 1 437 51 51 LYS C C 177.2 0.3 1 438 51 51 LYS CA C 59.4 0.3 1 439 51 51 LYS CB C 32.2 0.3 1 440 51 51 LYS N N 121.1 0.3 1 441 54 54 GLU HA H 4.18 0.02 1 442 54 54 GLU HB2 H 1.83 0.02 1 443 54 54 GLU HG2 H 2.01 0.02 1 444 54 54 GLU C C 176.1 0.3 1 445 54 54 GLU CA C 56.2 0.3 1 446 54 54 GLU CB C 30.4 0.3 1 447 54 54 GLU CG C 35.9 0.3 1 448 55 55 HIS H H 8.61 0.02 1 449 55 55 HIS HA H 4.62 0.02 1 450 55 55 HIS HB3 H 3.04 0.02 1 451 55 55 HIS C C 174.3 0.3 1 452 55 55 HIS CA C 55.5 0.3 1 453 55 55 HIS CB C 29.5 0.3 1 454 55 55 HIS N N 119.4 0.3 1 455 56 56 HIS H H 9.04 0.02 1 456 56 56 HIS HA H 4.62 0.02 1 457 56 56 HIS HB3 H 3.11 0.02 1 458 56 56 HIS C C 174.5 0.3 1 459 56 56 HIS CA C 55.6 0.3 1 460 56 56 HIS CB C 29.3 0.3 1 461 56 56 HIS N N 120.6 0.3 1 462 57 57 HIS H H 8.94 0.02 1 463 57 57 HIS HA H 4.60 0.02 1 464 57 57 HIS HB3 H 3.08 0.02 1 465 57 57 HIS C C 174.2 0.3 1 466 57 57 HIS CA C 55.7 0.3 1 467 57 57 HIS CB C 29.3 0.3 1 468 57 57 HIS N N 120.4 0.3 1 469 58 58 HIS H H 8.82 0.02 1 470 58 58 HIS HA H 4.61 0.02 1 471 58 58 HIS HB3 H 3.11 0.02 1 472 58 58 HIS C C 174.4 0.3 1 473 58 58 HIS CA C 55.5 0.3 1 474 58 58 HIS CB C 29.4 0.3 1 475 58 58 HIS N N 120.2 0.3 1 476 59 59 HIS H H 8.94 0.02 1 477 59 59 HIS C C 174.2 0.3 1 478 59 59 HIS CA C 55.7 0.3 1 479 59 59 HIS CB C 29.3 0.3 1 480 59 59 HIS N N 120.3 0.3 1 481 60 60 HIS H H 8.54 0.02 1 482 60 60 HIS C C 179.1 0.3 1 483 60 60 HIS CA C 57.2 0.3 1 484 60 60 HIS CB C 29.7 0.3 1 485 60 60 HIS N N 125.0 0.3 1 stop_ save_