data_30158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution-state NMR structural ensemble of NPr (1-85) refined with RDCs and PCS ; _BMRB_accession_number 30158 _BMRB_flat_file_name bmr30158.str _Entry_type original _Submission_date 2016-08-19 _Accession_date 2016-08-19 _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 Strickland M. . . 2 Wang G. . . 3 Peterkofsky A. . . 4 Tjandra N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 "13C chemical shifts" 152 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-22 update BMRB 'update entry citation' 2016-11-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30159 'NPr (1-85) in complex with EIN-Ntr (170-424)' stop_ _Original_release_date 2016-11-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the NPr:EINNtr Complex: Mechanism for Specificity in Paralogous Phosphotransferase Systems ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27839951 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Strickland Madeleine . . 2 Stanley 'Ann Marie' M. . 3 Wang Guangshun . . 4 Botos Istvan . . 5 Schwieters Charles D. . 6 Buchanan Susan K. . 7 Peterkofsky Alan . . 8 Tjandra Nico . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 24 _Journal_issue 12 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2127 _Page_last 2137 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Phosphocarrier protein NPr (E.C.2.7.11.-)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9254.570 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MTVKQTVEITNKLGMHARPA MKLFELMQGFDAEVLLRNDE GTEAEANSVIALLMLDSAKG RQIEVEATGPQEEEALAAVI ALFNS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 VAL 4 LYS 5 GLN 6 THR 7 VAL 8 GLU 9 ILE 10 THR 11 ASN 12 LYS 13 LEU 14 GLY 15 MET 16 HIS 17 ALA 18 ARG 19 PRO 20 ALA 21 MET 22 LYS 23 LEU 24 PHE 25 GLU 26 LEU 27 MET 28 GLN 29 GLY 30 PHE 31 ASP 32 ALA 33 GLU 34 VAL 35 LEU 36 LEU 37 ARG 38 ASN 39 ASP 40 GLU 41 GLY 42 THR 43 GLU 44 ALA 45 GLU 46 ALA 47 ASN 48 SER 49 VAL 50 ILE 51 ALA 52 LEU 53 LEU 54 MET 55 LEU 56 ASP 57 SER 58 ALA 59 LYS 60 GLY 61 ARG 62 GLN 63 ILE 64 GLU 65 VAL 66 GLU 67 ALA 68 THR 69 GLY 70 PRO 71 GLN 72 GLU 73 GLU 74 GLU 75 ALA 76 LEU 77 ALA 78 ALA 79 VAL 80 ILE 81 ALA 82 LEU 83 PHE 84 ASN 85 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'E. coli' 83334 Bacteria . Escherichia coli 'ptsO, Z4569, ECs4085' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli ER2566 Plasmid pETDuet1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] NPr, 25 mM Tris, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' Tris 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous virus' _Details '0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' $entity_1 0.6 mM '[U-13C; U-15N; U-2H]' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' $entity_1 0.6 mM '[U-13C; U-15N; U-2H]' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' $entity_1 0.6 mM '[U-15N; U-2H]' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' $entity_1 0.6 mM '[U-15N; U-2H]' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Gaussian _Version 9 loop_ _Vendor _Address _Electronic_address 'Gaussian, Inc.' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS-N _Version 4.12 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_7 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_8 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.37.7 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details Cryoprobe save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_4D_HNHC_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HNHC NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_2D_IPAP_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_3 save_ save_2D_IPAP_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 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' 25 . mM pH 7 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 108 . mM pH 7.5 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '4D HNHC NOESY' '3D HNCACB' '2D IPAP' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_5 $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 THR CA C 62.161 0.014 1 2 2 2 THR CB C 69.403 0.014 1 3 3 3 VAL H H 9.018 0.002 1 4 3 3 VAL CA C 59.352 0.014 1 5 3 3 VAL CB C 34.273 0.014 1 6 3 3 VAL N N 123.487 0.015 1 7 4 4 LYS H H 8.378 0.002 1 8 4 4 LYS CA C 54.385 0.014 1 9 4 4 LYS CB C 36.115 0.014 1 10 4 4 LYS N N 119.976 0.015 1 11 5 5 GLN H H 8.902 0.002 1 12 5 5 GLN CA C 55.646 0.014 1 13 5 5 GLN CB C 32.908 0.014 1 14 5 5 GLN N N 121.697 0.015 1 15 6 6 THR H H 8.614 0.002 1 16 6 6 THR CA C 61.750 0.014 1 17 6 6 THR CB C 69.407 0.014 1 18 6 6 THR N N 120.591 0.015 1 19 7 7 VAL H H 9.221 0.002 1 20 7 7 VAL CA C 59.560 0.014 1 21 7 7 VAL CB C 34.467 0.014 1 22 7 7 VAL N N 124.340 0.015 1 23 8 8 GLU H H 8.429 0.002 1 24 8 8 GLU CA C 54.974 0.014 1 25 8 8 GLU CB C 29.953 0.014 1 26 8 8 GLU N N 125.266 0.015 1 27 9 9 ILE H H 8.517 0.002 1 28 9 9 ILE CA C 59.164 0.014 1 29 9 9 ILE CB C 34.936 0.014 1 30 9 9 ILE N N 126.151 0.015 1 31 10 10 THR H H 8.373 0.002 1 32 10 10 THR CA C 61.229 0.014 1 33 10 10 THR CB C 69.817 0.014 1 34 10 10 THR N N 120.368 0.015 1 35 12 12 LYS H H 8.306 0.002 1 36 12 12 LYS CA C 56.493 0.014 1 37 12 12 LYS CB C 32.139 0.014 1 38 12 12 LYS N N 121.989 0.015 1 39 13 13 LEU H H 8.203 0.002 1 40 13 13 LEU CA C 55.184 0.014 1 41 13 13 LEU CB C 41.155 0.014 1 42 13 13 LEU N N 122.653 0.015 1 43 14 14 GLY H H 8.327 0.002 1 44 14 14 GLY CA C 44.988 0.014 1 45 14 14 GLY N N 109.100 0.015 1 46 17 17 ALA H H 8.022 0.002 1 47 17 17 ALA CA C 52.503 0.014 1 48 17 17 ALA CB C 18.511 0.014 1 49 17 17 ALA N N 124.179 0.015 1 50 19 19 PRO CA C 64.324 0.014 1 51 19 19 PRO CB C 30.889 0.014 1 52 20 20 ALA H H 8.416 0.002 1 53 20 20 ALA CA C 54.292 0.014 1 54 20 20 ALA CB C 18.185 0.014 1 55 20 20 ALA N N 120.844 0.015 1 56 21 21 MET H H 7.955 0.002 1 57 21 21 MET CA C 56.668 0.014 1 58 21 21 MET CB C 31.372 0.014 1 59 21 21 MET N N 115.970 0.015 1 60 22 22 LYS H H 7.918 0.002 1 61 22 22 LYS CA C 56.695 0.014 1 62 22 22 LYS CB C 31.396 0.014 1 63 22 22 LYS N N 119.807 0.015 1 64 23 23 LEU H H 7.955 0.002 1 65 23 23 LEU CA C 58.099 0.014 1 66 23 23 LEU CB C 40.815 0.014 1 67 23 23 LEU N N 121.451 0.015 1 68 24 24 PHE H H 8.171 0.002 1 69 24 24 PHE CA C 60.128 0.014 1 70 24 24 PHE CB C 37.554 0.014 1 71 24 24 PHE N N 118.458 0.015 1 72 25 25 GLU H H 8.178 0.002 1 73 25 25 GLU CA C 58.643 0.014 1 74 25 25 GLU CB C 28.941 0.014 1 75 25 25 GLU N N 119.660 0.015 1 76 26 26 LEU H H 8.114 0.002 1 77 26 26 LEU CA C 57.335 0.014 1 78 26 26 LEU CB C 41.720 0.014 1 79 26 26 LEU N N 121.473 0.015 1 80 27 27 MET H H 8.135 0.002 1 81 27 27 MET CA C 56.402 0.014 1 82 27 27 MET CB C 30.939 0.014 1 83 27 27 MET N N 115.505 0.015 1 84 28 28 GLN H H 7.487 0.002 1 85 28 28 GLN CA C 56.800 0.014 1 86 28 28 GLN CB C 27.872 0.014 1 87 28 28 GLN N N 117.512 0.015 1 88 29 29 GLY H H 7.572 0.002 1 89 29 29 GLY CA C 44.625 0.014 1 90 29 29 GLY N N 104.808 0.015 1 91 30 30 PHE H H 7.454 0.002 1 92 30 30 PHE CA C 56.294 0.014 1 93 30 30 PHE CB C 42.538 0.014 1 94 30 30 PHE N N 116.651 0.015 1 95 31 31 ASP H H 9.329 0.002 1 96 31 31 ASP CA C 51.724 0.014 1 97 31 31 ASP CB C 37.969 0.014 1 98 31 31 ASP N N 123.518 0.015 1 99 32 32 ALA H H 7.707 0.002 1 100 32 32 ALA CA C 51.478 0.014 1 101 32 32 ALA CB C 19.403 0.014 1 102 32 32 ALA N N 122.258 0.015 1 103 33 33 GLU H H 8.682 0.002 1 104 33 33 GLU CA C 54.831 0.014 1 105 33 33 GLU CB C 30.708 0.014 1 106 33 33 GLU N N 121.492 0.015 1 107 34 34 VAL H H 8.800 0.002 1 108 34 34 VAL CA C 60.460 0.014 1 109 34 34 VAL CB C 33.092 0.014 1 110 34 34 VAL N N 126.157 0.015 1 111 35 35 LEU H H 9.501 0.002 1 112 35 35 LEU CA C 52.995 0.014 1 113 35 35 LEU CB C 45.031 0.014 1 114 35 35 LEU N N 129.980 0.015 1 115 36 36 LEU H H 8.857 0.002 1 116 36 36 LEU CA C 52.759 0.014 1 117 36 36 LEU CB C 43.459 0.014 1 118 36 36 LEU N N 120.995 0.015 1 119 37 37 ARG H H 9.124 0.002 1 120 37 37 ARG CA C 53.994 0.014 1 121 37 37 ARG CB C 33.341 0.014 1 122 37 37 ARG N N 121.580 0.015 1 123 38 38 ASN H H 8.313 0.002 1 124 38 38 ASN CA C 50.516 0.014 1 125 38 38 ASN CB C 38.995 0.014 1 126 38 38 ASN N N 122.614 0.015 1 127 39 39 ASP H H 8.862 0.002 1 128 39 39 ASP CA C 55.619 0.014 1 129 39 39 ASP CB C 39.502 0.014 1 130 39 39 ASP N N 118.727 0.015 1 131 40 40 GLU H H 7.613 0.002 1 132 40 40 GLU CA C 55.701 0.014 1 133 40 40 GLU CB C 29.285 0.014 1 134 40 40 GLU N N 118.481 0.015 1 135 41 41 GLY H H 8.160 0.002 1 136 41 41 GLY CA C 44.657 0.014 1 137 41 41 GLY N N 108.414 0.015 1 138 42 42 THR H H 7.991 0.002 1 139 42 42 THR CA C 62.904 0.014 1 140 42 42 THR CB C 67.905 0.014 1 141 42 42 THR N N 121.019 0.015 1 142 43 43 GLU H H 8.470 0.002 1 143 43 43 GLU CA C 54.115 0.014 1 144 43 43 GLU CB C 32.099 0.014 1 145 43 43 GLU N N 125.605 0.015 1 146 44 44 ALA H H 9.081 0.002 1 147 44 44 ALA CA C 50.717 0.014 1 148 44 44 ALA CB C 21.788 0.014 1 149 44 44 ALA N N 124.760 0.015 1 150 45 45 GLU H H 8.846 0.002 1 151 45 45 GLU CA C 56.359 0.014 1 152 45 45 GLU CB C 29.300 0.014 1 153 45 45 GLU N N 122.679 0.015 1 154 46 46 ALA H H 8.751 0.002 1 155 46 46 ALA CA C 54.352 0.014 1 156 46 46 ALA CB C 17.965 0.014 1 157 46 46 ALA N N 124.772 0.015 1 158 47 47 ASN CB C 37.173 0.014 1 159 48 48 SER H H 7.844 0.002 1 160 48 48 SER CA C 57.180 0.014 1 161 48 48 SER CB C 65.610 0.014 1 162 48 48 SER N N 115.069 0.015 1 163 49 49 VAL CA C 65.325 0.014 1 164 49 49 VAL CB C 30.742 0.014 1 165 50 50 ILE H H 7.815 0.002 1 166 50 50 ILE CA C 63.170 0.014 1 167 50 50 ILE CB C 36.201 0.014 1 168 50 50 ILE N N 119.243 0.015 1 169 51 51 ALA H H 7.721 0.002 1 170 51 51 ALA CA C 54.797 0.014 1 171 51 51 ALA CB C 18.076 0.014 1 172 51 51 ALA N N 123.032 0.015 1 173 52 52 LEU H H 7.414 0.002 1 174 52 52 LEU CA C 57.354 0.014 1 175 52 52 LEU CB C 40.288 0.014 1 176 52 52 LEU N N 116.604 0.015 1 177 53 53 LEU H H 7.708 0.002 1 178 53 53 LEU CA C 57.030 0.014 1 179 53 53 LEU CB C 40.391 0.014 1 180 53 53 LEU N N 119.609 0.015 1 181 55 55 LEU H H 7.973 0.002 1 182 55 55 LEU CA C 56.616 0.014 1 183 55 55 LEU CB C 40.786 0.014 1 184 55 55 LEU N N 119.700 0.015 1 185 56 56 ASP H H 7.945 0.002 1 186 56 56 ASP CA C 56.319 0.014 1 187 56 56 ASP CB C 40.813 0.014 1 188 56 56 ASP N N 119.809 0.015 1 189 57 57 SER H H 7.799 0.002 1 190 57 57 SER CA C 58.694 0.014 1 191 57 57 SER CB C 63.577 0.014 1 192 57 57 SER N N 113.686 0.015 1 193 58 58 ALA H H 7.747 0.002 1 194 58 58 ALA CA C 52.058 0.014 1 195 58 58 ALA CB C 18.489 0.014 1 196 58 58 ALA N N 124.442 0.015 1 197 59 59 LYS H H 7.581 0.002 1 198 59 59 LYS CA C 57.734 0.014 1 199 59 59 LYS CB C 31.397 0.014 1 200 59 59 LYS N N 118.716 0.015 1 201 60 60 GLY H H 8.685 0.002 1 202 60 60 GLY CA C 45.137 0.014 1 203 60 60 GLY N N 112.851 0.015 1 204 61 61 ARG H H 8.487 0.002 1 205 61 61 ARG CA C 54.540 0.014 1 206 61 61 ARG CB C 30.845 0.014 1 207 61 61 ARG N N 120.986 0.015 1 208 62 62 GLN H H 8.234 0.002 1 209 62 62 GLN CA C 54.509 0.014 1 210 62 62 GLN CB C 30.329 0.014 1 211 62 62 GLN N N 117.974 0.015 1 212 63 63 ILE H H 8.878 0.002 1 213 63 63 ILE CA C 58.184 0.014 1 214 63 63 ILE CB C 40.564 0.014 1 215 63 63 ILE N N 122.196 0.015 1 216 64 64 GLU H H 8.917 0.002 1 217 64 64 GLU CA C 54.915 0.014 1 218 64 64 GLU CB C 31.643 0.014 1 219 64 64 GLU N N 125.699 0.015 1 220 65 65 VAL H H 8.785 0.002 1 221 65 65 VAL CA C 60.268 0.014 1 222 65 65 VAL CB C 31.990 0.014 1 223 65 65 VAL N N 126.472 0.015 1 224 66 66 GLU H H 9.056 0.002 1 225 66 66 GLU CA C 53.614 0.014 1 226 66 66 GLU CB C 33.108 0.014 1 227 66 66 GLU N N 127.117 0.015 1 228 67 67 ALA H H 9.270 0.002 1 229 67 67 ALA CA C 49.674 0.014 1 230 67 67 ALA CB C 23.334 0.014 1 231 67 67 ALA N N 128.055 0.015 1 232 68 68 THR H H 8.726 0.002 1 233 68 68 THR CA C 60.881 0.014 1 234 68 68 THR CB C 71.547 0.014 1 235 68 68 THR N N 116.747 0.015 1 236 69 69 GLY H H 10.209 0.002 1 237 69 69 GLY CA C 44.483 0.014 1 238 69 69 GLY N N 119.759 0.015 1 239 70 70 PRO CA C 65.575 0.014 1 240 70 70 PRO CB C 32.171 0.014 1 241 71 71 GLN H H 8.259 0.002 1 242 71 71 GLN CA C 53.852 0.014 1 243 71 71 GLN CB C 28.249 0.014 1 244 71 71 GLN N N 112.781 0.015 1 245 72 72 GLU H H 7.836 0.002 1 246 72 72 GLU CA C 59.192 0.014 1 247 72 72 GLU CB C 26.178 0.014 1 248 72 72 GLU N N 118.571 0.015 1 249 73 73 GLU H H 8.434 0.002 1 250 73 73 GLU CA C 60.153 0.014 1 251 73 73 GLU CB C 28.359 0.014 1 252 73 73 GLU N N 119.926 0.015 1 253 74 74 GLU H H 8.954 0.002 1 254 74 74 GLU CA C 59.001 0.014 1 255 74 74 GLU CB C 28.558 0.014 1 256 74 74 GLU N N 122.035 0.015 1 257 75 75 ALA H H 8.259 0.002 1 258 75 75 ALA CA C 53.739 0.014 1 259 75 75 ALA CB C 17.619 0.014 1 260 75 75 ALA N N 123.098 0.015 1 261 76 76 LEU H H 7.801 0.002 1 262 76 76 LEU CA C 58.029 0.014 1 263 76 76 LEU CB C 40.701 0.014 1 264 76 76 LEU N N 117.245 0.015 1 265 77 77 ALA H H 7.463 0.002 1 266 77 77 ALA CA C 54.468 0.014 1 267 77 77 ALA CB C 17.266 0.014 1 268 77 77 ALA N N 117.861 0.015 1 269 78 78 ALA H H 7.653 0.002 1 270 78 78 ALA CA C 54.336 0.014 1 271 78 78 ALA CB C 18.295 0.014 1 272 78 78 ALA N N 121.025 0.015 1 273 79 79 VAL H H 8.066 0.002 1 274 79 79 VAL CA C 66.028 0.014 1 275 79 79 VAL CB C 30.534 0.014 1 276 79 79 VAL N N 120.568 0.015 1 277 80 80 ILE H H 8.316 0.002 1 278 80 80 ILE CA C 63.992 0.014 1 279 80 80 ILE CB C 35.591 0.014 1 280 80 80 ILE N N 119.228 0.015 1 281 81 81 ALA H H 7.763 0.002 1 282 81 81 ALA CA C 54.290 0.014 1 283 81 81 ALA CB C 17.316 0.014 1 284 81 81 ALA N N 120.606 0.015 1 285 82 82 LEU H H 7.625 0.002 1 286 82 82 LEU CA C 57.107 0.014 1 287 82 82 LEU CB C 40.333 0.014 1 288 82 82 LEU N N 120.202 0.015 1 289 83 83 PHE H H 7.884 0.002 1 290 83 83 PHE CA C 58.239 0.014 1 291 83 83 PHE CB C 38.063 0.014 1 292 83 83 PHE N N 116.834 0.015 1 293 84 84 ASN H H 8.008 0.002 1 294 84 84 ASN CA C 52.979 0.014 1 295 84 84 ASN CB C 39.249 0.014 1 296 84 84 ASN N N 118.665 0.015 1 297 85 85 SER H H 7.692 0.002 1 298 85 85 SER CA C 60.374 0.014 1 299 85 85 SER CB C 65.063 0.014 1 300 85 85 SER N N 121.968 0.015 1 stop_ save_