data_25278 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments for the sensor domain of the Burkholderia pseudomallei histidine kinase RisS. Seattle Structural Genomics Center for Infectious Disease target BupsA.00863.i. ; _BMRB_accession_number 25278 _BMRB_flat_file_name bmr25278.str _Entry_type original _Submission_date 2014-10-09 _Accession_date 2014-10-09 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 75 "13C chemical shifts" 247 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-11 original author . stop_ _Original_release_date 2014-11-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone chemical shift assignments for the sensor domain of the Burkholderia pseudomallei histidine kinase RisS - An "invisible" dimer interface.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Edwards Thomas E. . 3 Hewitt Stephen N. . 4 Phan Isabelle . . 5 'Van Voorhis' Wesley C. . 6 Miller Samuel I. . 7 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword SSGCID 'infectious disease' meliodosis 'histidine kinase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RisS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'histidine kinase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RisS _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GPGSMSFRVIEREPRAQRVA LQLVAIVKLTRTALLYSDPD LRRALLQDLESNEGVRVYPR EKTDKFKLQPDESVNRLIEH DIRSRLGDDTVIAQSVNDIP GVWISFKIDDDDYWVALDRD QLDTVTG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . PRO 3 . GLY 4 . SER 5 . MET 6 . SER 7 30 PHE 8 31 ARG 9 32 VAL 10 33 ILE 11 34 GLU 12 35 ARG 13 36 GLU 14 37 PRO 15 38 ARG 16 39 ALA 17 40 GLN 18 41 ARG 19 42 VAL 20 43 ALA 21 44 LEU 22 45 GLN 23 46 LEU 24 47 VAL 25 48 ALA 26 49 ILE 27 50 VAL 28 51 LYS 29 52 LEU 30 53 THR 31 54 ARG 32 55 THR 33 56 ALA 34 57 LEU 35 58 LEU 36 59 TYR 37 60 SER 38 61 ASP 39 62 PRO 40 63 ASP 41 64 LEU 42 65 ARG 43 66 ARG 44 67 ALA 45 68 LEU 46 69 LEU 47 70 GLN 48 71 ASP 49 72 LEU 50 73 GLU 51 74 SER 52 75 ASN 53 76 GLU 54 77 GLY 55 78 VAL 56 79 ARG 57 80 VAL 58 81 TYR 59 82 PRO 60 83 ARG 61 84 GLU 62 85 LYS 63 86 THR 64 87 ASP 65 88 LYS 66 89 PHE 67 90 LYS 68 91 LEU 69 92 GLN 70 93 PRO 71 94 ASP 72 95 GLU 73 96 SER 74 97 VAL 75 98 ASN 76 99 ARG 77 100 LEU 78 101 ILE 79 102 GLU 80 103 HIS 81 104 ASP 82 105 ILE 83 106 ARG 84 107 SER 85 108 ARG 86 109 LEU 87 110 GLY 88 111 ASP 89 112 ASP 90 113 THR 91 114 VAL 92 115 ILE 93 116 ALA 94 117 GLN 95 118 SER 96 119 VAL 97 120 ASN 98 121 ASP 99 122 ILE 100 123 PRO 101 124 GLY 102 125 VAL 103 126 TRP 104 127 ILE 105 128 SER 106 129 PHE 107 130 LYS 108 131 ILE 109 132 ASP 110 133 ASP 111 134 ASP 112 135 ASP 113 136 TYR 114 137 TRP 115 138 VAL 116 139 ALA 117 140 LEU 118 141 ASP 119 142 ARG 120 143 ASP 121 144 GLN 122 145 LEU 123 146 ASP 124 147 THR 125 148 VAL 126 149 THR 127 150 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 3LR0 "Periplasmic Domain Of The Riss Sensor Protein From Burkholderia Pseudomallei, Iodide Phased At Low Ph" 100.00 143 99.21 99.21 3.45e-82 PDB 3LR3 "Periplasmic Domain Of The Riss Sensor Protein From Burkholderia Pesuromallei, Low Ph Native Structure" 100.00 143 99.21 99.21 3.45e-82 PDB 3LR4 "Periplasmic Domain Of The Riss Sensor Protein From Burkholde Pseudomallei, Barium Phased At Low Ph" 100.00 126 99.21 99.21 2.05e-81 PDB 3LR5 "Periplasmic Domain Of The Riss Sensor Protein From Burkholde Pseudomallei, Iodide Phased At Neutral Ph" 100.00 144 100.00 100.00 1.18e-84 PDB 3TE8 "Crystal Structure Of Riss Periplasmic Domain At Low Ph Dimer With N- Termini Ordered" 100.00 127 100.00 100.00 6.94e-84 DBJ BAG43831 "two-component system osmolarity sensor histidine kinase [Burkholderia multivorans ATCC 17616]" 96.06 453 98.36 100.00 2.88e-75 EMBL CAH36098 "putative oxidative stress related two component system, sensor kinase [Burkholderia pseudomallei K96243]" 96.06 452 100.00 100.00 3.32e-76 EMBL CAR52312 "putative oxidative stress related two-component regulatory system, sensor kinase protein [Burkholderia cenocepacia J2315]" 96.06 453 97.54 99.18 9.47e-75 EMBL CDN60458 "Osmolarity sensory histidine kinase EnvZ [Burkholderia cenocepacia H111]" 96.06 453 97.54 99.18 9.47e-75 EMBL CDU28740 "putative oxidative stress related two component system, sensor kinase [Burkholderia pseudomallei]" 96.06 452 100.00 100.00 3.32e-76 EMBL CFB52363 "sensor signal transduction histidine kinase [Burkholderia pseudomallei]" 96.06 452 100.00 100.00 3.32e-76 GB AAU47661 "sensor histidine kinase RisS [Burkholderia mallei ATCC 23344]" 96.06 452 100.00 100.00 3.28e-76 GB ABA50560 "sensor histidine kinase RisS [Burkholderia pseudomallei 1710b]" 96.06 445 100.00 100.00 2.12e-76 GB ABB08844 "periplasmic sensor signal transduction histidine kinase [Burkholderia lata]" 96.06 453 98.36 99.18 5.91e-75 GB ABC38194 "sensor histidine kinase RisS [Burkholderia thailandensis E264]" 96.06 445 99.18 100.00 6.84e-76 GB ABF81004 "periplasmic sensor signal transduction histidine kinase [Burkholderia cenocepacia AU 1054]" 96.06 453 97.54 99.18 1.19e-74 REF WP_004196632 "two-component system sensor histidine kinase [Burkholderia mallei]" 96.06 452 100.00 100.00 3.28e-76 REF WP_004531418 "MULTISPECIES: two-component system sensor histidine kinase [Burkholderia]" 96.06 452 100.00 100.00 3.32e-76 REF WP_006402221 "two-component system sensor histidine kinase [Burkholderia multivorans]" 96.06 453 98.36 100.00 2.82e-75 REF WP_006408378 "two-component system sensor histidine kinase [Burkholderia multivorans]" 96.06 453 98.36 100.00 3.42e-75 REF WP_006415644 "two-component system sensor histidine kinase [Burkholderia multivorans]" 96.06 453 98.36 100.00 3.07e-75 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 $entity b-proteobacteria 28450 Bacteria . Burkholderia pseudomallei 1710b 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 $entity 'recombinant technology' . Escherichia coli BL21(DE3)-R3-pRARE2 AVA0421 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 $entity 1 mM '[U-13C; U-15N; U-2H]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 temperature 203 0.5 K pH 7 0.1 pH pressure 1 . atm 'ionic strength' 0.12 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Note...Ca/Cb uncorrected for deuteration.' 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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' '3D HNCO' '3D HCACO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' 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 entity _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 3 3 GLY C C 174.1 0.2 1 2 3 3 GLY CA C 45.1 0.2 1 3 4 4 SER H H 8.12 0.02 1 4 4 4 SER C C 174.3 0.2 1 5 4 4 SER CA C 58.1 0.2 1 6 4 4 SER CB C 63.4 0.2 1 7 4 4 SER N N 115.4 0.2 1 8 5 5 MET C C 175.4 0.2 1 9 5 5 MET CA C 55.3 0.2 1 10 5 5 MET CB C 32.1 0.2 1 11 6 6 SER H H 7.91 0.02 1 12 6 6 SER C C 178.4 0.2 1 13 6 6 SER CA C 59.8 0.2 1 14 6 6 SER CB C 64.3 0.2 1 15 6 6 SER N N 122.0 0.2 1 16 8 8 ARG C C 175.6 0.2 1 17 8 8 ARG CA C 55.5 0.2 1 18 9 9 VAL H H 8.18 0.02 1 19 9 9 VAL C C 176.0 0.2 1 20 9 9 VAL CA C 62.2 0.2 1 21 9 9 VAL CB C 31.8 0.2 1 22 9 9 VAL N N 122.3 0.2 1 23 10 10 ILE H H 8.17 0.02 1 24 10 10 ILE CA C 60.8 0.2 1 25 10 10 ILE CB C 37.8 0.2 1 26 10 10 ILE N N 124.1 0.2 1 27 11 11 GLU H H 8.38 0.02 1 28 11 11 GLU CA C 56.3 0.2 1 29 11 11 GLU CB C 29.5 0.2 1 30 11 11 GLU N N 124.1 0.2 1 31 12 12 ARG H H 8.23 0.02 1 32 12 12 ARG CA C 56.3 0.2 1 33 12 12 ARG CB C 30.1 0.2 1 34 12 12 ARG N N 120.9 0.2 1 35 13 13 GLU H H 8.41 0.02 1 36 13 13 GLU CA C 55.5 0.2 1 37 13 13 GLU CB C 32.1 0.2 1 38 13 13 GLU N N 122.0 0.2 1 39 14 14 PRO CA C 64.1 0.2 1 40 15 15 ARG H H 8.42 0.02 1 41 15 15 ARG C C 175.6 0.2 1 42 15 15 ARG CA C 58.1 0.2 1 43 15 15 ARG N N 119.7 0.2 1 44 16 16 ALA H H 8.20 0.02 1 45 16 16 ALA C C 176.0 0.2 1 46 16 16 ALA CA C 54.1 0.2 1 47 16 16 ALA CB C 18.4 0.2 1 48 16 16 ALA N N 121.7 0.2 1 49 17 17 GLN H H 8.15 0.02 1 50 17 17 GLN CA C 58.1 0.2 1 51 17 17 GLN CB C 28.4 0.2 1 52 17 17 GLN N N 116.5 0.2 1 53 19 19 VAL C C 177.9 0.2 1 54 19 19 VAL CA C 59.0 0.2 1 55 19 19 VAL CB C 29.1 0.2 1 56 20 20 ALA H H 7.97 0.02 1 57 20 20 ALA C C 178.9 0.2 1 58 20 20 ALA CA C 55.3 0.2 1 59 20 20 ALA CB C 19.1 0.2 1 60 20 20 ALA N N 119.8 0.2 1 61 21 21 LEU H H 7.92 0.02 1 62 21 21 LEU C C 179.9 0.2 1 63 21 21 LEU CA C 57.7 0.2 1 64 21 21 LEU CB C 40.3 0.2 1 65 21 21 LEU N N 115.5 0.2 1 66 39 39 PRO C C 179.2 0.2 1 67 40 40 ASP H H 8.82 0.02 1 68 40 40 ASP C C 177.4 0.2 1 69 40 40 ASP CA C 56.1 0.2 1 70 40 40 ASP CB C 40.2 0.2 1 71 40 40 ASP N N 116.9 0.2 1 72 41 41 LEU H H 8.10 0.02 1 73 41 41 LEU C C 176.8 0.2 1 74 41 41 LEU CA C 42.2 0.2 1 75 41 41 LEU CB C 53.8 0.2 1 76 41 41 LEU N N 118.5 0.2 1 77 42 42 ARG H H 7.21 0.02 1 78 42 42 ARG C C 177.2 0.2 1 79 42 42 ARG CA C 60.2 0.2 1 80 42 42 ARG CB C 29.6 0.2 1 81 42 42 ARG N N 121.4 0.2 1 82 43 43 ARG H H 8.34 0.02 1 83 43 43 ARG C C 178.7 0.2 1 84 43 43 ARG CA C 59.1 0.2 1 85 43 43 ARG CB C 28.0 0.2 1 86 43 43 ARG N N 116.8 0.2 1 87 44 44 ALA H H 7.65 0.02 1 88 44 44 ALA CA C 54.6 0.2 1 89 44 44 ALA CB C 17.1 0.2 1 90 44 44 ALA N N 123.4 0.2 1 91 59 59 PRO C C 175.2 0.2 1 92 59 59 PRO CA C 62.9 0.2 1 93 59 59 PRO CB C 29.4 0.2 1 94 60 60 ARG H H 7.76 0.02 1 95 60 60 ARG C C 175.4 0.2 1 96 60 60 ARG CA C 54.0 0.2 1 97 60 60 ARG CB C 30.9 0.2 1 98 60 60 ARG N N 124.3 0.2 1 99 61 61 GLU H H 8.51 0.02 1 100 61 61 GLU C C 178.7 0.2 1 101 61 61 GLU CA C 53.8 0.2 1 102 61 61 GLU CB C 31.5 0.2 1 103 61 61 GLU N N 127.0 0.2 1 104 62 62 LYS C C 177.5 0.2 1 105 62 62 LYS CA C 58.7 0.2 1 106 62 62 LYS CB C 31.2 0.2 1 107 63 63 THR H H 7.15 0.02 1 108 63 63 THR C C 175.2 0.2 1 109 63 63 THR CA C 60.6 0.2 1 110 63 63 THR CB C 68.6 0.2 1 111 63 63 THR N N 103.3 0.2 1 112 64 64 ASP H H 7.56 0.02 1 113 64 64 ASP C C 176.3 0.2 1 114 64 64 ASP CA C 40.4 0.2 1 115 64 64 ASP CB C 55.9 0.2 1 116 64 64 ASP N N 122.4 0.2 1 117 65 65 LYS H H 8.20 0.02 1 118 65 65 LYS C C 175.3 0.2 1 119 65 65 LYS CA C 54.1 0.2 1 120 65 65 LYS CB C 32.9 0.2 1 121 65 65 LYS N N 122.9 0.2 1 122 66 66 PHE H H 7.96 0.02 1 123 66 66 PHE C C 173.7 0.2 1 124 66 66 PHE CA C 41.4 0.2 1 125 66 66 PHE CB C 54.6 0.2 1 126 66 66 PHE N N 118.8 0.2 1 127 67 67 LYS H H 7.96 0.02 1 128 67 67 LYS C C 176.0 0.2 1 129 67 67 LYS CA C 54.0 0.2 1 130 67 67 LYS CB C 34.1 0.2 1 131 67 67 LYS N N 120.4 0.2 1 132 68 68 LEU H H 8.83 0.02 1 133 68 68 LEU C C 178.0 0.2 1 134 68 68 LEU CA C 40.8 0.2 1 135 68 68 LEU CB C 54.8 0.2 1 136 68 68 LEU N N 125.0 0.2 1 137 69 69 GLN H H 9.33 0.02 1 138 69 69 GLN C C 174.1 0.2 1 139 69 69 GLN CA C 55.0 0.2 1 140 69 69 GLN CB C 27.3 0.2 1 141 69 69 GLN N N 119.4 0.2 1 142 70 70 PRO C C 176.7 0.2 1 143 70 70 PRO CA C 62.6 0.2 1 144 70 70 PRO CB C 31.7 0.2 1 145 71 71 ASP H H 8.63 0.02 1 146 71 71 ASP C C 175.1 0.2 1 147 71 71 ASP CA C 54.0 0.2 1 148 71 71 ASP CB C 39.2 0.2 1 149 71 71 ASP N N 122.4 0.2 1 150 72 72 GLU H H 7.69 0.02 1 151 72 72 GLU C C 176.8 0.2 1 152 72 72 GLU CA C 54.7 0.2 1 153 72 72 GLU CB C 31.4 0.2 1 154 72 72 GLU N N 122.1 0.2 1 155 73 73 SER C C 176.4 0.2 1 156 73 73 SER CA C 60.5 0.2 1 157 73 73 SER CB C 62.2 0.2 1 158 74 74 VAL H H 8.55 0.02 1 159 74 74 VAL C C 176.8 0.2 1 160 74 74 VAL CA C 64.1 0.2 1 161 74 74 VAL CB C 30.4 0.2 1 162 74 74 VAL N N 119.5 0.2 1 163 75 75 ASN H H 7.68 0.02 1 164 75 75 ASN C C 177.4 0.2 1 165 75 75 ASN CA C 55.8 0.2 1 166 75 75 ASN CB C 37.4 0.2 1 167 75 75 ASN N N 119.4 0.2 1 168 76 76 ARG H H 8.38 0.02 1 169 76 76 ARG C C 179.3 0.2 1 170 76 76 ARG CA C 58.6 0.2 1 171 76 76 ARG CB C 29.2 0.2 1 172 76 76 ARG N N 118.7 0.2 1 173 77 77 LEU H H 7.74 0.02 1 174 77 77 LEU C C 179.3 0.2 1 175 77 77 LEU CA C 57.7 0.2 1 176 77 77 LEU CB C 40.9 0.2 1 177 77 77 LEU N N 120.7 0.2 1 178 78 78 ILE H H 8.06 0.02 1 179 78 78 ILE C C 177.9 0.2 1 180 78 78 ILE CA C 65.3 0.2 1 181 78 78 ILE CB C 37.6 0.2 1 182 78 78 ILE N N 119.4 0.2 1 183 79 79 GLU H H 8.48 0.02 1 184 79 79 GLU C C 178.2 0.2 1 185 79 79 GLU CA C 60.0 0.2 1 186 79 79 GLU CB C 28.6 0.2 1 187 79 79 GLU N N 117.7 0.2 1 188 80 80 HIS H H 8.16 0.02 1 189 80 80 HIS C C 178.2 0.2 1 190 80 80 HIS CA C 59.5 0.2 1 191 80 80 HIS CB C 28.9 0.2 1 192 80 80 HIS N N 117.3 0.2 1 193 81 81 ASP H H 8.15 0.02 1 194 81 81 ASP C C 179.1 0.2 1 195 81 81 ASP CA C 57.3 0.2 1 196 81 81 ASP CB C 40.4 0.2 1 197 81 81 ASP N N 121.2 0.2 1 198 82 82 ILE H H 8.40 0.02 1 199 82 82 ILE C C 178.5 0.2 1 200 82 82 ILE CA C 65.2 0.2 1 201 82 82 ILE CB C 37.0 0.2 1 202 82 82 ILE N N 119.1 0.2 1 203 83 83 ARG H H 8.63 0.02 1 204 83 83 ARG C C 179.3 0.2 1 205 83 83 ARG CA C 59.8 0.2 1 206 83 83 ARG CB C 29.3 0.2 1 207 83 83 ARG N N 119.6 0.2 1 208 84 84 SER H H 8.20 0.02 1 209 84 84 SER C C 175.1 0.2 1 210 84 84 SER CA C 61.0 0.2 1 211 84 84 SER CB C 62.2 0.2 1 212 84 84 SER N N 114.4 0.2 1 213 85 85 ARG H H 7.12 0.02 1 214 85 85 ARG C C 177.5 0.2 1 215 85 85 ARG CA C 56.7 0.2 1 216 85 85 ARG CB C 31.4 0.2 1 217 85 85 ARG NE N 117.1 0.2 1 218 86 86 LEU H H 8.46 0.02 1 219 86 86 LEU C C 177.3 0.2 1 220 86 86 LEU CA C 55.1 0.2 1 221 86 86 LEU CB C 42.5 0.2 1 222 86 86 LEU N N 116.5 0.2 1 223 87 87 GLY H H 7.95 0.02 1 224 87 87 GLY C C 176.2 0.2 1 225 87 87 GLY CA C 44.1 0.2 1 226 87 87 GLY N N 107.7 0.2 1 227 88 88 ASP H H 8.79 0.02 1 228 88 88 ASP C C 175.6 . 1 229 88 88 ASP CA C 57.0 0.2 1 230 88 88 ASP CB C 40.5 0.2 1 231 88 88 ASP N N 124.3 0.2 1 232 89 89 ASP H H 8.50 0.02 1 233 89 89 ASP C C 175.9 0.2 1 234 89 89 ASP CA C 53.5 0.2 1 235 89 89 ASP CB C 39.1 0.2 1 236 89 89 ASP N N 115.4 0.2 1 237 90 90 THR H H 7.50 0.02 1 238 90 90 THR C C 173.3 0.2 1 239 90 90 THR CA C 64.9 0.2 1 240 90 90 THR CB C 69.5 0.2 1 241 90 90 THR N N 117.5 0.2 1 242 91 91 VAL H H 9.05 0.02 1 243 91 91 VAL C C 174.2 0.2 1 244 91 91 VAL CA C 62.0 0.2 1 245 91 91 VAL CB C 32.2 0.2 1 246 91 91 VAL N N 131.6 0.2 1 247 92 92 ILE H H 8.01 0.02 1 248 92 92 ILE C C 175.3 0.2 1 249 92 92 ILE CA C 60.0 0.2 1 250 92 92 ILE CB C 39.2 0.2 1 251 92 92 ILE N N 124.9 0.2 1 252 93 93 ALA H H 9.93 0.02 1 253 93 93 ALA C C 175.9 0.2 1 254 93 93 ALA CA C 50.3 0.2 1 255 93 93 ALA CB C 22.1 0.2 1 256 93 93 ALA N N 129.3 0.2 1 257 94 94 GLN H H 8.87 0.02 1 258 94 94 GLN C C 175.5 0.2 1 259 94 94 GLN CA C 54.9 0.2 1 260 94 94 GLN CB C 29.7 0.2 1 261 94 94 GLN N N 117.0 0.2 1 262 95 95 SER H H 7.23 0.02 1 263 95 95 SER C C 172.1 0.2 1 264 95 95 SER CA C 57.2 0.2 1 265 95 95 SER CB C 63.4 0.2 1 266 95 95 SER N N 112.1 0.2 1 267 96 96 VAL H H 6.23 0.02 1 268 96 96 VAL C C 175.7 0.2 1 269 96 96 VAL CA C 60.5 0.2 1 270 96 96 VAL CB C 31.3 0.2 1 271 96 96 VAL N N 120.8 0.2 1 272 97 97 ASN H H 9.14 0.02 1 273 97 97 ASN C C 173.7 0.2 1 274 97 97 ASN CA C 54.2 0.2 1 275 97 97 ASN CB C 36.2 0.2 1 276 97 97 ASN N N 124.9 0.2 1 277 98 98 ASP H H 8.45 0.02 1 278 98 98 ASP C C 174.8 0.2 1 279 98 98 ASP CA C 55.8 0.2 1 280 98 98 ASP CB C 39.0 0.2 1 281 98 98 ASP N N 106.7 0.2 1 282 99 99 ILE H H 7.75 0.02 1 283 99 99 ILE C C 174.8 0.2 1 284 99 99 ILE CA C 57.9 0.2 1 285 99 99 ILE CB C 36.7 0.2 1 286 99 99 ILE N N 123.4 0.2 1 287 100 100 PRO C C 176.8 0.2 1 288 100 100 PRO CA C 62.2 0.2 1 289 100 100 PRO CB C 32.2 0.2 1 290 101 101 GLY H H 8.34 0.02 1 291 101 101 GLY C C 172.2 0.2 1 292 101 101 GLY CA C 45.6 0.2 1 293 101 101 GLY N N 107.8 0.2 1 294 102 102 VAL H H 8.24 0.02 1 295 102 102 VAL C C 174.0 0.2 1 296 102 102 VAL CA C 62.9 0.2 1 297 102 102 VAL CB C 31.3 0.2 1 298 102 102 VAL N N 122.3 0.2 1 299 103 103 TRP H H 8.37 0.02 1 300 103 103 TRP C C 175.9 0.2 1 301 103 103 TRP CA C 55.0 0.2 1 302 103 103 TRP CB C 30.0 0.2 1 303 103 103 TRP N N 127.3 0.2 1 304 104 104 ILE H H 9.44 0.02 1 305 104 104 ILE C C 175.9 0.2 1 306 104 104 ILE CA C 59.5 0.2 1 307 104 104 ILE CB C 41.0 0.2 1 308 104 104 ILE N N 121.8 0.2 1 309 105 105 SER H H 8.98 0.02 1 310 105 105 SER C C 173.5 0.2 1 311 105 105 SER CA C 57.8 0.2 1 312 105 105 SER CB C 64.4 0.2 1 313 105 105 SER N N 123.4 0.2 1 314 106 106 PHE H H 8.61 0.02 1 315 106 106 PHE C C 172.8 0.2 1 316 106 106 PHE CA C 56.9 0.2 1 317 106 106 PHE CB C 39.4 0.2 1 318 106 106 PHE N N 111.8 0.2 1 319 107 107 LYS H H 8.85 0.02 1 320 107 107 LYS C C 176.8 0.2 1 321 107 107 LYS CA C 55.0 0.2 1 322 107 107 LYS CB C 36.0 0.2 1 323 107 107 LYS N N 120.8 0.2 1 324 108 108 ILE H H 8.60 0.02 1 325 108 108 ILE C C 175.3 0.2 1 326 108 108 ILE CA C 61.3 0.2 1 327 108 108 ILE CB C 38.9 0.2 1 328 108 108 ILE N N 121.8 0.2 1 329 109 109 ASP H H 9.14 0.02 1 330 109 109 ASP C C 175.3 0.2 1 331 109 109 ASP CA C 56.6 0.2 1 332 109 109 ASP CB C 38.7 0.2 1 333 109 109 ASP N N 127.3 0.2 1 334 110 110 ASP H H 8.27 0.02 1 335 110 110 ASP C C 175.2 0.2 1 336 110 110 ASP CA C 54.7 0.2 1 337 110 110 ASP CB C 40.8 0.2 1 338 110 110 ASP N N 121.5 0.2 1 339 111 111 ASP H H 8.43 0.02 1 340 111 111 ASP C C 173.5 0.2 1 341 111 111 ASP CA C 54.0 0.2 1 342 111 111 ASP CB C 42.0 0.2 1 343 111 111 ASP N N 121.1 0.2 1 344 112 112 ASP H H 7.87 0.02 1 345 112 112 ASP C C 174.7 0.2 1 346 112 112 ASP CA C 53.6 0.2 1 347 112 112 ASP CB C 43.5 0.2 1 348 112 112 ASP N N 120.2 0.2 1 349 113 113 TYR H H 8.44 0.02 1 350 113 113 TYR C C 174.0 0.2 1 351 113 113 TYR CA C 55.8 0.2 1 352 113 113 TYR CB C 43.4 0.2 1 353 113 113 TYR N N 120.2 0.2 1 354 114 114 TRP H H 9.41 0.02 1 355 114 114 TRP C C 177.6 0.2 1 356 114 114 TRP CA C 57.2 0.2 1 357 114 114 TRP CB C 34.1 0.2 1 358 114 114 TRP N N 116.3 0.2 1 359 114 114 TRP NE1 N 9.54 0.02 1 360 115 115 VAL C C 173.3 0.2 1 361 115 115 VAL CA C 61.1 0.2 1 362 115 115 VAL CB C 33.1 0.2 1 363 115 115 VAL N N 118.9 0.2 1 364 116 116 ALA H H 8.91 0.02 1 365 116 116 ALA C C 176.5 0.2 1 366 116 116 ALA CA C 49.9 0.2 1 367 116 116 ALA CB C 18.2 0.2 1 368 116 116 ALA N N 127.8 0.2 1 369 117 117 LEU H H 8.53 0.02 1 370 117 117 LEU CA C 52.7 0.2 1 371 117 117 LEU CB C 43.1 0.2 1 372 117 117 LEU N N 121.7 0.2 1 373 122 122 LEU C C 177.0 0.2 1 374 122 122 LEU CA C 54.7 0.2 1 375 122 122 LEU CB C 41.5 0.2 1 376 123 123 ASP H H 8.12 0.02 1 377 123 123 ASP C C 176.6 0.2 1 378 123 123 ASP CA C 55.4 0.2 1 379 123 123 ASP CB C 40.5 0.2 1 380 123 123 ASP N N 118.8 0.2 1 381 124 124 THR H H 7.91 0.02 1 382 124 124 THR C C 174.9 0.2 1 383 124 124 THR CA C 62.1 0.2 1 384 124 124 THR CB C 69.1 0.2 1 385 124 124 THR N N 113.1 0.2 1 386 125 125 VAL H H 8.01 0.02 1 387 125 125 VAL C C 176.1 0.2 1 388 125 125 VAL CA C 62.5 0.2 1 389 125 125 VAL CB C 31.7 0.2 1 390 125 125 VAL N N 120.4 0.2 1 391 126 126 THR H H 8.06 0.02 1 392 126 126 THR C C 174.3 0.2 1 393 126 126 THR CA C 61.5 0.2 1 394 126 126 THR CB C 69.4 0.2 1 395 126 126 THR N N 114.7 0.2 1 396 127 127 GLY H H 7.91 0.02 1 397 127 127 GLY C C 178.7 0.2 1 398 127 127 GLY CA C 46.0 0.2 1 399 127 127 GLY N N 116.6 0.2 1 stop_ save_