data_26772 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of PfEMP1 ATSCore - variant PFF0845c ; _BMRB_accession_number 26772 _BMRB_flat_file_name bmr26772.str _Entry_type original _Submission_date 2016-04-01 _Accession_date 2016-04-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Residue specific chemical shift assignments of the ATSCore domain from Plasmodium falciparum Erythrocyte Membrane Protein 1 variant PFF0845c ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cutts Erin E. . 2 Vakonakis Ioannis . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "13C chemical shifts" 243 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-25 update BMRB 'update entry citation' 2017-08-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26773 a17 stop_ _Original_release_date 2016-04-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural analysis of P. falciparum KAHRP and PfEMP1 complexes with host erythrocyte spectrin suggests a model for cytoadherent knob protrusions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28806784 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cutts Erin E. . 2 Laasch Niklas . . 3 Reiter Dirk M. . 4 Trenker Raphael . . 5 Slater Leanne M. . 6 Stansfeld Phillip J. . 7 Vakonakis Ioannis . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 13 _Journal_issue 8 _Journal_ISSN 1553-7374 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1006552 _Page_last e1006552 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Core8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Core8 $Core8 stop_ _System_molecular_weight 10010.1 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Core8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Core8 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Adhesion receptor - cytosolic domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GPLGSTNKFTDNEWNQLKQD FISNISQNSQMDLVAKQTHN DPIVNQINLFHKWLDRHRNM CEQWDKNKKEELLDKLNEEW NKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 LEU 4 4 GLY 5 5 SER 6 6 THR 7 7 ASN 8 8 LYS 9 9 PHE 10 10 THR 11 11 ASP 12 12 ASN 13 13 GLU 14 14 TRP 15 15 ASN 16 16 GLN 17 17 LEU 18 18 LYS 19 19 GLN 20 20 ASP 21 21 PHE 22 22 ILE 23 23 SER 24 24 ASN 25 25 ILE 26 26 SER 27 27 GLN 28 28 ASN 29 29 SER 30 30 GLN 31 31 MET 32 32 ASP 33 33 LEU 34 34 VAL 35 35 ALA 36 36 LYS 37 37 GLN 38 38 THR 39 39 HIS 40 40 ASN 41 41 ASP 42 42 PRO 43 43 ILE 44 44 VAL 45 45 ASN 46 46 GLN 47 47 ILE 48 48 ASN 49 49 LEU 50 50 PHE 51 51 HIS 52 52 LYS 53 53 TRP 54 54 LEU 55 55 ASP 56 56 ARG 57 57 HIS 58 58 ARG 59 59 ASN 60 60 MET 61 61 CYS 62 62 GLU 63 63 GLN 64 64 TRP 65 65 ASP 66 66 LYS 67 67 ASN 68 68 LYS 69 69 LYS 70 70 GLU 71 71 GLU 72 72 LEU 73 73 LEU 74 74 ASP 75 75 LYS 76 76 LEU 77 77 ASN 78 78 GLU 79 79 GLU 80 80 TRP 81 81 ASN 82 82 LYS 83 83 GLU 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 UNP C6KT15 PfEMP1 . . . . . 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 _Details $Core8 'malaria parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 3D7 var 'gene variant PFF0845c' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $Core8 'recombinant technology' . Escherichia coli BL21(DE3) Rosetta2 pET16c 'Plasmid modified to include a 3C protease site' 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 $Core8 0.95 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 300 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' DTT 1 mM 'natural abundance' DSS 0.05 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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 processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address 'Prof. Geerten Vuister' 'University of Leicester' . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details ; Bruker Avance III HD Cryogenic TCI probehead Oxford Instruments 750MHz magnet ; 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 0.34 . M pH 6.5 . pH pressure 1 . atm temperature 303 . 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_ _Software_label $TOPSPIN $NMRPipe $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' 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 Core8 _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 PRO C C 177.07 0.2 1 2 2 2 PRO CA C 63.17 0.2 1 3 2 2 PRO CB C 32.39 0.2 1 4 3 3 LEU H H 8.49 0.005 1 5 3 3 LEU C C 177.94 0.2 1 6 3 3 LEU CA C 55.45 0.2 1 7 3 3 LEU CB C 42.33 0.2 1 8 3 3 LEU N N 122.34 0.05 1 9 4 4 GLY H H 8.37 0.005 1 10 4 4 GLY C C 174.23 0.2 1 11 4 4 GLY CA C 45.37 0.2 1 12 4 4 GLY N N 109.8 0.05 1 13 5 5 SER H H 8.19 0.005 1 14 5 5 SER C C 174.81 0.2 1 15 5 5 SER CA C 58.27 0.2 1 16 5 5 SER CB C 64 0.2 1 17 5 5 SER N N 115.6 0.05 1 18 6 6 THR H H 8.1933 0.005 1 19 6 6 THR C C 174.1619 0.2 1 20 6 6 THR CA C 61.8781 0.2 1 21 6 6 THR CB C 69.7648 0.2 1 22 6 6 THR N N 115.5115 0.05 1 23 7 7 ASN H H 8.4192 0.005 1 24 7 7 ASN C C 174.1155 0.2 1 25 7 7 ASN CA C 53.2347 0.2 1 26 7 7 ASN CB C 39.36 0.2 1 27 7 7 ASN N N 121.314 0.05 1 28 8 8 LYS H H 8.0168 0.005 1 29 8 8 LYS C C 177.1299 0.2 1 30 8 8 LYS CA C 55.9111 0.2 1 31 8 8 LYS CB C 33.7124 0.2 1 32 8 8 LYS N N 119.8996 0.05 1 33 9 9 PHE H H 8.9866 0.005 1 34 9 9 PHE C C 178.723 0.2 1 35 9 9 PHE CA C 56.9125 0.2 1 36 9 9 PHE CB C 40.2917 0.2 1 37 9 9 PHE N N 122.0445 0.05 1 38 10 10 THR H H 9.1404 0.005 1 39 10 10 THR C C 175.7127 0.2 1 40 10 10 THR CA C 61.3627 0.2 1 41 10 10 THR CB C 70.636 0.2 1 42 10 10 THR N N 114.3741 0.05 1 43 11 11 ASP H H 9.1158 0.005 1 44 11 11 ASP C C 178.7893 0.2 1 45 11 11 ASP CA C 58.4139 0.2 1 46 11 11 ASP CB C 39.5825 0.2 1 47 11 11 ASP N N 122.4429 0.05 1 48 12 12 ASN H H 8.6405 0.005 1 49 12 12 ASN CA C 56.547 0.2 1 50 12 12 ASN CB C 38.3796 0.2 1 51 12 12 ASN N N 117.6182 0.05 1 52 13 13 GLU H H 7.9791 0.005 1 53 13 13 GLU C C 179.8256 0.2 1 54 13 13 GLU CA C 59.1393 0.2 1 55 13 13 GLU CB C 30.5635 0.2 1 56 13 13 GLU N N 121.2402 0.05 1 57 14 14 TRP H H 8.8697 0.005 1 58 14 14 TRP C C 176.6053 0.2 1 59 14 14 TRP CA C 58.6181 0.2 1 60 14 14 TRP CB C 30.3731 0.2 1 61 14 14 TRP N N 121.8592 0.05 1 62 15 15 ASN H H 8.5023 0.005 1 63 15 15 ASN C C 178.3572 0.2 1 64 15 15 ASN CA C 56.5266 0.2 1 65 15 15 ASN CB C 37.931 0.2 1 66 15 15 ASN N N 116.5804 0.05 1 67 16 16 GLN H H 7.8628 0.005 1 68 16 16 GLN C C 177.1021 0.2 1 69 16 16 GLN CA C 58.5848 0.2 1 70 16 16 GLN CB C 28.4907 0.2 1 71 16 16 GLN N N 119.3482 0.05 1 72 17 17 LEU H H 7.713 0.005 1 73 17 17 LEU C C 179.1332 0.2 1 74 17 17 LEU CA C 58.2218 0.2 1 75 17 17 LEU CB C 41.1259 0.2 1 76 17 17 LEU N N 122.3802 0.05 1 77 18 18 LYS H H 7.8611 0.005 1 78 18 18 LYS C C 178.2651 0.2 1 79 18 18 LYS CA C 61.3269 0.2 1 80 18 18 LYS CB C 32.0569 0.2 1 81 18 18 LYS N N 115.8907 0.05 1 82 19 19 GLN H H 7.6721 0.005 1 83 19 19 GLN C C 178.7234 0.2 1 84 19 19 GLN CA C 58.6801 0.2 1 85 19 19 GLN CB C 28.0091 0.2 1 86 19 19 GLN N N 116.8913 0.05 1 87 20 20 ASP H H 8.3454 0.005 1 88 20 20 ASP C C 178.7678 0.2 1 89 20 20 ASP CA C 57.5323 0.2 1 90 20 20 ASP CB C 40.2263 0.2 1 91 20 20 ASP N N 122.2844 0.05 1 92 21 21 PHE H H 8.3815 0.005 1 93 21 21 PHE C C 177.0986 0.2 1 94 21 21 PHE CA C 61.6493 0.2 1 95 21 21 PHE CB C 38.544 0.2 1 96 21 21 PHE N N 121.5355 0.05 1 97 22 22 ILE H H 8.4082 0.005 1 98 22 22 ILE C C 178.6153 0.2 1 99 22 22 ILE CA C 65.1956 0.2 1 100 22 22 ILE CB C 38.0947 0.2 1 101 22 22 ILE N N 119.99 0.05 1 102 23 23 SER H H 8.4303 0.005 1 103 23 23 SER C C 175.8277 0.2 1 104 23 23 SER CA C 61.5116 0.2 1 105 23 23 SER CB C 62.8587 0.2 1 106 23 23 SER N N 116.0598 0.05 1 107 24 24 ASN H H 7.4483 0.005 1 108 24 24 ASN C C 176.9156 0.2 1 109 24 24 ASN CA C 55.5742 0.2 1 110 24 24 ASN CB C 39.2117 0.2 1 111 24 24 ASN N N 119.0116 0.05 1 112 25 25 ILE H H 7.5497 0.005 1 113 25 25 ILE C C 177.5314 0.2 1 114 25 25 ILE CA C 59.8983 0.2 1 115 25 25 ILE CB C 63.537 0.2 1 116 25 25 ILE N N 118.8095 0.05 1 117 26 26 SER H H 7.8368 0.005 1 118 26 26 SER C C 175.192 0.2 1 119 26 26 SER CA C 63.537 0.2 1 120 26 26 SER CB C 59.8983 0.2 1 121 26 26 SER N N 116.3365 0.05 1 122 27 27 GLN H H 7.8243 0.005 1 123 27 27 GLN C C 176.4174 0.2 1 124 27 27 GLN CA C 56.9165 0.2 1 125 27 27 GLN CB C 28.9709 0.2 1 126 27 27 GLN N N 120.1119 0.05 1 127 28 28 ASN H H 8.047 0.005 1 128 28 28 ASN C C 175.5441 0.2 1 129 28 28 ASN CA C 53.7556 0.2 1 130 28 28 ASN CB C 39.1783 0.2 1 131 28 28 ASN N N 117.8899 0.05 1 132 29 29 SER H H 8.1339 0.005 1 133 29 29 SER C C 174.7189 0.2 1 134 29 29 SER CA C 59.0451 0.2 1 135 29 29 SER CB C 63.8895 0.2 1 136 29 29 SER N N 115.7614 0.05 1 137 30 30 GLN H H 8.329 0.005 1 138 30 30 GLN C C 176.3648 0.2 1 139 30 30 GLN CA C 56.4864 0.2 1 140 30 30 GLN CB C 28.8461 0.2 1 141 30 30 GLN N N 121.0806 0.05 1 142 31 31 MET H H 8.1551 0.005 1 143 31 31 MET C C 176.1166 0.2 1 144 31 31 MET CA C 56.1906 0.2 1 145 31 31 MET CB C 33.0578 0.2 1 146 31 31 MET N N 119.8812 0.05 1 147 32 32 ASP H H 8.2809 0.005 1 148 32 32 ASP C C 176.4922 0.2 1 149 32 32 ASP CA C 54.7499 0.2 1 150 32 32 ASP CB C 41.030 0.2 1 151 32 32 ASP N N 120.9215 0.05 1 152 33 33 LEU H H 8.046 0.005 1 153 33 33 LEU C C 177.8869 0.2 1 154 33 33 LEU CA C 56.0207 0.2 1 155 33 33 LEU CB C 42.2148 0.2 1 156 33 33 LEU N N 121.6252 0.05 1 157 34 34 VAL H H 7.8731 0.005 1 158 34 34 VAL C C 176.6279 0.2 1 159 34 34 VAL CA C 63.2562 0.2 1 160 34 34 VAL CB C 32.4039 0.2 1 161 34 34 VAL N N 119.1425 0.05 1 162 35 35 ALA H H 8.105 0.005 1 163 35 35 ALA C C 178.0506 0.2 1 164 35 35 ALA CA C 53.0727 0.2 1 165 35 35 ALA CB C 19.1829 0.2 1 166 35 35 ALA N N 125.6439 0.05 1 167 36 36 LYS H H 8.0647 0.005 1 168 36 36 LYS C C 176.8726 0.2 1 169 36 36 LYS CA C 56.688 0.2 1 170 36 36 LYS CB C 33.0373 0.2 1 171 36 36 LYS N N 119.1262 0.05 1 172 37 37 GLN H H 8.2551 0.005 1 173 37 37 GLN C C 176.3527 0.2 1 174 37 37 GLN CA C 56.218 0.2 1 175 37 37 GLN CB C 29.4388 0.2 1 176 37 37 GLN N N 119.9739 0.05 1 177 38 38 THR H H 8.1006 0.005 1 178 38 38 THR C C 174.4951 0.2 1 179 38 38 THR CA C 62.0401 0.2 1 180 38 38 THR CB C 69.8566 0.2 1 181 38 38 THR N N 113.625 0.05 1 182 39 39 HIS H H 8.2536 0.005 1 183 39 39 HIS C C 174.7584 0.2 1 184 39 39 HIS CA C 56.2891 0.2 1 185 39 39 HIS CB C 30.3123 0.2 1 186 39 39 HIS N N 120.2464 0.05 1 187 40 40 ASN H H 8.2999 0.005 1 188 40 40 ASN C C 174.4648 0.2 1 189 40 40 ASN CA C 53.2905 0.2 1 190 40 40 ASN CB C 39.0325 0.2 1 191 40 40 ASN N N 119.1361 0.05 1 192 41 41 ASP H H 8.2665 0.005 1 193 41 41 ASP C C 174.6826 0.2 1 194 41 41 ASP CA C 53.0958 0.2 1 195 41 41 ASP CB C 41.5143 0.2 1 196 41 41 ASP N N 122.0503 0.05 1 197 42 42 PRO C C 177.8229 0.2 1 198 42 42 PRO CA C 64.0368 0.2 1 199 42 42 PRO CB C 32.2533 0.2 1 200 43 43 ILE H H 8.2567 0.005 1 201 43 43 ILE C C 177.1054 0.2 1 202 43 43 ILE CA C 62.3347 0.2 1 203 43 43 ILE CB C 37.8692 0.2 1 204 43 43 ILE N N 120.2321 0.05 1 205 44 44 VAL H H 7.8382 0.005 1 206 44 44 VAL C C 176.7661 0.2 1 207 44 44 VAL CA C 64.1378 0.2 1 208 44 44 VAL CB C 32.2763 0.2 1 209 44 44 VAL N N 121.5433 0.05 1 210 45 45 ASN H H 8.1497 0.005 1 211 45 45 ASN CA C 54.5718 0.2 1 212 45 45 ASN CB C 38.6851 0.2 1 213 45 45 ASN N N 119.546 0.05 1 214 46 46 GLN H H 8.1482 0.005 1 215 46 46 GLN C C 177.1706 0.2 1 216 46 46 GLN CA C 58.04 0.2 1 217 46 46 GLN CB C 28.9932 0.2 1 218 46 46 GLN N N 120.7672 0.05 1 219 47 47 ILE H H 8.0549 0.005 1 220 47 47 ILE C C 177.8501 0.2 1 221 47 47 ILE CA C 64.1734 0.2 1 222 47 47 ILE CB C 37.4365 0.2 1 223 47 47 ILE N N 119.7424 0.05 1 224 48 48 ASN H H 8.1978 0.005 1 225 48 48 ASN C C 178.1346 0.2 1 226 48 48 ASN CA C 56.2908 0.2 1 227 48 48 ASN CB C 38.1683 0.2 1 228 48 48 ASN N N 118.6169 0.05 1 229 49 49 LEU H H 7.8523 0.005 1 230 49 49 LEU C C 180.31 0.2 1 231 49 49 LEU CA C 58.2835 0.2 1 232 49 49 LEU CB C 41.4695 0.2 1 233 49 49 LEU N N 121.1758 0.05 1 234 50 50 PHE H H 8.2323 0.005 1 235 50 50 PHE C C 178.7543 0.2 1 236 50 50 PHE CA C 60.2425 0.2 1 237 50 50 PHE CB C 38.5371 0.2 1 238 50 50 PHE N N 119.4373 0.05 1 239 51 51 HIS H H 8.2854 0.005 1 240 51 51 HIS C C 177.5142 0.2 1 241 51 51 HIS CA C 62.3552 0.2 1 242 51 51 HIS CB C 31.5376 0.2 1 243 51 51 HIS N N 117.7557 0.05 1 244 52 52 LYS H H 8.1828 0.005 1 245 52 52 LYS C C 179.4149 0.2 1 246 52 52 LYS CA C 59.6609 0.2 1 247 52 52 LYS CB C 32.6777 0.2 1 248 52 52 LYS N N 118.4532 0.05 1 249 53 53 TRP H H 8.3434 0.005 1 250 53 53 TRP C C 180.5545 0.2 1 251 53 53 TRP CA C 62.7123 0.2 1 252 53 53 TRP CB C 29.8715 0.2 1 253 53 53 TRP N N 120.6941 0.05 1 254 54 54 LEU H H 9.494 0.005 1 255 54 54 LEU C C 179.7379 0.2 1 256 54 54 LEU CA C 59.1872 0.2 1 257 54 54 LEU CB C 41.9467 0.2 1 258 54 54 LEU N N 123.2317 0.05 1 259 55 55 ASP H H 9.1165 0.005 1 260 55 55 ASP C C 180.0219 0.2 1 261 55 55 ASP CA C 58.5968 0.2 1 262 55 55 ASP CB C 39.3732 0.2 1 263 55 55 ASP N N 120.1549 0.05 1 264 56 56 ARG H H 7.5977 0.005 1 265 56 56 ARG C C 176.9827 0.2 1 266 56 56 ARG CA C 58.2225 0.2 1 267 56 56 ARG CB C 29.8897 0.2 1 268 56 56 ARG N N 119.0852 0.05 1 269 57 57 HIS H H 8.1207 0.005 1 270 57 57 HIS C C 174.3338 0.2 1 271 57 57 HIS CA C 57.0583 0.2 1 272 57 57 HIS CB C 28.6548 0.2 1 273 57 57 HIS N N 115.7092 0.05 1 274 58 58 ARG H H 7.2964 0.005 1 275 58 58 ARG C C 177.0834 0.2 1 276 58 58 ARG CA C 60.7157 0.2 1 277 58 58 ARG CB C 30.3917 0.2 1 278 58 58 ARG N N 123.7208 0.05 1 279 59 59 ASN H H 8.4317 0.005 1 280 59 59 ASN C C 177.3468 0.2 1 281 59 59 ASN CA C 56.6691 0.2 1 282 59 59 ASN CB C 37.7453 0.2 1 283 59 59 ASN N N 116.1014 0.05 1 284 60 60 MET H H 7.7632 0.005 1 285 60 60 MET C C 178.5125 0.2 1 286 60 60 MET CA C 58.7782 0.2 1 287 60 60 MET CB C 32.5078 0.2 1 288 60 60 MET N N 119.8273 0.05 1 289 61 61 CYS H H 7.7627 0.005 1 290 61 61 CYS C C 176.4561 0.2 1 291 61 61 CYS CA C 62.5304 0.2 1 292 61 61 CYS CB C 27.839 0.2 1 293 61 61 CYS N N 116.5602 0.05 1 294 62 62 GLU H H 8.1247 0.005 1 295 62 62 GLU C C 177.2379 0.2 1 296 62 62 GLU CA C 58.421 0.2 1 297 62 62 GLU CB C 29.3935 0.2 1 298 62 62 GLU N N 118.0855 0.05 1 299 63 63 GLN H H 7.4497 0.005 1 300 63 63 GLN C C 176.073 0.2 1 301 63 63 GLN CA C 55.806 0.2 1 302 63 63 GLN CB C 28.9437 0.2 1 303 63 63 GLN N N 115.2643 0.05 1 304 64 64 TRP H H 7.5093 0.005 1 305 64 64 TRP C C 175.4234 0.2 1 306 64 64 TRP CA C 56.8911 0.2 1 307 64 64 TRP CB C 30.1676 0.2 1 308 64 64 TRP N N 122.3311 0.05 1 309 65 65 ASP H H 7.9289 0.005 1 310 65 65 ASP C C 177.8808 0.2 1 311 65 65 ASP CA C 54.8646 0.2 1 312 65 65 ASP CB C 41.3746 0.2 1 313 65 65 ASP N N 123.3075 0.05 1 314 66 66 LYS H H 8.5678 0.005 1 315 66 66 LYS C C 177.0878 0.2 1 316 66 66 LYS CA C 57.9907 0.2 1 317 66 66 LYS CB C 32.2826 0.2 1 318 66 66 LYS N N 126.0882 0.05 1 319 67 67 ASN H H 8.7648 0.005 1 320 67 67 ASN C C 176.05 0.2 1 321 67 67 ASN CA C 54.1558 0.2 1 322 67 67 ASN CB C 38.9254 0.2 1 323 67 67 ASN N N 116.2762 0.05 1 324 68 68 LYS H H 7.9483 0.005 1 325 68 68 LYS C C 177.1468 0.2 1 326 68 68 LYS CA C 54.9237 0.2 1 327 68 68 LYS CB C 32.4007 0.2 1 328 68 68 LYS N N 121.4974 0.05 1 329 69 69 LYS H H 8.1005 0.005 1 330 69 69 LYS C C 178.0608 0.2 1 331 69 69 LYS CA C 60.488 0.2 1 332 69 69 LYS CB C 32.4366 0.2 1 333 69 69 LYS N N 123.0001 0.05 1 334 70 70 GLU H H 9.0308 0.005 1 335 70 70 GLU C C 178.8758 0.2 1 336 70 70 GLU CA C 60.3358 0.2 1 337 70 70 GLU CB C 28.6225 0.2 1 338 70 70 GLU N N 118.1969 0.05 1 339 71 71 GLU H H 8.1092 0.005 1 340 71 71 GLU C C 179.1064 0.2 1 341 71 71 GLU CA C 59.2281 0.2 1 342 71 71 GLU CB C 30.0704 0.2 1 343 71 71 GLU N N 119.4197 0.05 1 344 72 72 LEU H H 7.7888 0.005 1 345 72 72 LEU C C 178.419 0.2 1 346 72 72 LEU CA C 58.0257 0.2 1 347 72 72 LEU CB C 40.9557 0.2 1 348 72 72 LEU N N 122.1394 0.05 1 349 73 73 LEU H H 8.2361 0.005 1 350 73 73 LEU C C 179.6589 0.2 1 351 73 73 LEU CA C 58.4834 0.2 1 352 73 73 LEU CB C 40.9074 0.2 1 353 73 73 LEU N N 118.9348 0.05 1 354 74 74 ASP H H 7.897 0.005 1 355 74 74 ASP C C 178.9458 0.2 1 356 74 74 ASP CA C 57.6803 0.2 1 357 74 74 ASP CB C 40.616 0.2 1 358 74 74 ASP N N 119.9968 0.05 1 359 75 75 LYS H H 7.9641 0.005 1 360 75 75 LYS C C 179.5771 0.2 1 361 75 75 LYS CA C 58.5776 0.2 1 362 75 75 LYS CB C 31.4086 0.2 1 363 75 75 LYS N N 122.084 0.05 1 364 76 76 LEU H H 8.6828 0.005 1 365 76 76 LEU C C 179.0624 0.2 1 366 76 76 LEU CA C 58.2486 0.2 1 367 76 76 LEU CB C 42.5191 0.2 1 368 76 76 LEU N N 120.133 0.05 1 369 77 77 ASN H H 8.5051 0.005 1 370 77 77 ASN C C 177.585 0.2 1 371 77 77 ASN CA C 57.2341 0.2 1 372 77 77 ASN CB C 39.0382 0.2 1 373 77 77 ASN N N 118.8175 0.05 1 374 78 78 GLU H H 8.213 0.005 1 375 78 78 GLU C C 179.5004 0.2 1 376 78 78 GLU CA C 59.5958 0.2 1 377 78 78 GLU CB C 29.7343 0.2 1 378 78 78 GLU N N 120.4895 0.05 1 379 79 79 GLU H H 8.2746 0.005 1 380 79 79 GLU C C 179.4279 0.2 1 381 79 79 GLU CA C 58.9354 0.2 1 382 79 79 GLU CB C 29.531 0.2 1 383 79 79 GLU N N 118.311 0.05 1 384 80 80 TRP H H 8.9329 0.005 1 385 80 80 TRP C C 177.2496 0.2 1 386 80 80 TRP CA C 59.9941 0.2 1 387 80 80 TRP CB C 29.2372 0.2 1 388 80 80 TRP N N 122.8366 0.05 1 389 81 81 ASN H H 7.7482 0.005 1 390 81 81 ASN C C 175.375 0.2 1 391 81 81 ASN CA C 54.4057 0.2 1 392 81 81 ASN CB C 39.3675 0.2 1 393 81 81 ASN N N 114.4493 0.05 1 394 82 82 LYS H H 7.4114 0.005 1 395 82 82 LYS C C 176.1327 0.2 1 396 82 82 LYS CA C 57.3288 0.2 1 397 82 82 LYS CB C 33.3759 0.2 1 398 82 82 LYS N N 119.9936 0.05 1 399 83 83 GLU H H 7.5719 0.005 1 400 83 83 GLU C C 181.3991 0.2 1 401 83 83 GLU CA C 58.3651 0.2 1 402 83 83 GLU CB C 30.7539 0.2 1 403 83 83 GLU N N 126.2261 0.05 1 stop_ save_