data_27557 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignment of Backbone (1H, 15N, and 13C) resonances of Histone Like DNA binding protein of Helicobacter pylori (Hup) at low pH ; _BMRB_accession_number 27557 _BMRB_flat_file_name bmr27557.str _Entry_type original _Submission_date 2018-07-25 _Accession_date 2018-07-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'As a part of Drug Discovery Project' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Agarwal Nipanshu . . 2 Jaiswal Nancy . . 3 Kumar Dinesh . . 4 Poluri 'Krishna Mohan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 168 "13C chemical shifts" 483 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26942 ; Backbone and Side-Chain (1)H, (13)C, and (15)N Chemical Shift Assignments for the homodimeric Histone-like DNA binding protein (Hup) of Helicobacter pylori ; stop_ _Original_release_date 2018-07-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular interaction between human SUMO-I and histone like DNA binding protein of Helicobacter pylori (Hup) investigated by NMR and other biophysical tools ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30439429 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaiswal Nancy . . 2 Agarwal Nipanshu . . 3 Kaur Anupreet . . 4 Tripathi Sarita . . 5 Gahlay 'Gagandeep Kaur' K. . 6 Arora Ashish . . 7 Mitthu 'Venus Singh' S. . 8 Poluri 'Krishna Mohan' M. . 9 Kumar Dinesh . . stop_ _Journal_abbreviation 'Int. J. Biol. Macromol.' _Journal_name_full 'International journal of biological macromolecules' _Journal_volume 123 _Journal_issue . _Journal_ISSN 1879-0003 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 446 _Page_last 456 _Year 2018 _Details . loop_ _Keyword 'DNA protection at acidic environment' 'Gastric Pathologies' 'H pylori infections' 'Helicobacter pylori' 'Histone Like DNA binding Protein' Hup 'Low pH NMR Assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Hup _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hup A' $Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori 'Hup B' $Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori stop_ _System_molecular_weight 21544 _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'The assembly binds to DNA to perform various DNA dependent Cellular activities' stop_ _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori _Molecular_mass 10772 _Mol_thiol_state 'not present' loop_ _Biological_function 'The assembly binds to DNA to perform various DNA dependent Cellular activities' stop_ _Details ; Hup gene was taken from strain ATCC 700392/26695. http://www.uniprot.org/taxonomy/85962 https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&id=85962&lvl=3&lin=f&keep=1&srchmode=1&unlock ; ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GAMEMNKAEFIDLVKEAGKY NSKREAEEAISAFTLAVETA LSKGESVELIGFGKFETAEQ KGKEGKVPGSDKTYKTEDKR VPKFKPGKTLKQKVEEGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 ALA 3 -2 MET 4 -1 GLU 5 1 MET 6 2 ASN 7 3 LYS 8 4 ALA 9 5 GLU 10 6 PHE 11 7 ILE 12 8 ASP 13 9 LEU 14 10 VAL 15 11 LYS 16 12 GLU 17 13 ALA 18 14 GLY 19 15 LYS 20 16 TYR 21 17 ASN 22 18 SER 23 19 LYS 24 20 ARG 25 21 GLU 26 22 ALA 27 23 GLU 28 24 GLU 29 25 ALA 30 26 ILE 31 27 SER 32 28 ALA 33 29 PHE 34 30 THR 35 31 LEU 36 32 ALA 37 33 VAL 38 34 GLU 39 35 THR 40 36 ALA 41 37 LEU 42 38 SER 43 39 LYS 44 40 GLY 45 41 GLU 46 42 SER 47 43 VAL 48 44 GLU 49 45 LEU 50 46 ILE 51 47 GLY 52 48 PHE 53 49 GLY 54 50 LYS 55 51 PHE 56 52 GLU 57 53 THR 58 54 ALA 59 55 GLU 60 56 GLN 61 57 LYS 62 58 GLY 63 59 LYS 64 60 GLU 65 61 GLY 66 62 LYS 67 63 VAL 68 64 PRO 69 65 GLY 70 66 SER 71 67 ASP 72 68 LYS 73 69 THR 74 70 TYR 75 71 LYS 76 72 THR 77 73 GLU 78 74 ASP 79 75 LYS 80 76 ARG 81 77 VAL 82 78 PRO 83 79 LYS 84 80 PHE 85 81 LYS 86 82 PRO 87 83 GLY 88 84 LYS 89 85 THR 90 86 LEU 91 87 LYS 92 88 GLN 93 89 LYS 94 90 VAL 95 91 GLU 96 92 GLU 97 93 GLY 98 94 LYS 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 _Strain _Details $Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori 'Helicobacter pylori' 210 Bacteria . Helicobacter pylori 'ATCC 700392' ; Gene hup HP coding for the DNA binding protein HU has been derived from genomic DNA of Helicobacter pylori (strain ATCC 700392 / 26695) ; 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 $Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori 'recombinant technology' . Escherichia coli BL21 DE3 pQE80L 'Plasmid pQE80L containing the Hup gene was transformed in BL21 (DE3) E. coli competent cells for expression.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sodium Phosphate Buffer of strength 50 mM containing 300 mM NaCl salt at pH 1.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Histone_like_DNA_Binding_Protein_of_Helicobacter_pylori 0.8 mM '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.9.1 loop_ _Vendor _Address _Electronic_address 'Freely Available' "Professor Kurt Wuthrich's group, ETH Zurich" http://www.cara.nmr-software.org/download/CARA_1.9.1.7_win32.gz stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'structure solution' stop_ _Details ; CARA (Computer Aided Resonance Assignment) is a freely available software (developed in Professor Kurt Wuthrich's group) for the analysis of NMR spectra and is particularly suited for protein resonance assignment ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with Cryoprobe' 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 0.079 . M pH 1.5 . pH pressure 1 . atm temperature 298 . 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' 0.079 . M pH 1.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; PANAV (http://panav.wishartlab.com/) is an efficient chemical shift validation and re-referencing tool which has been used here to validate the chemical shift referencing. According to this online application tool, the chemical shifts may be deviated from the reference database shifts as per the following: CO: -0.06ppm CA: -0.38ppm CB: 0.71ppm N: 0.77ppm ; 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 'Indirectly Referenced' C 13 'methyl carbons' ppm 0 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 'Indirectly Referenced' N 15 nitrogen ppm 0 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 ; Probabilistic Approach to NMR Assignment and Validation (Online Application tool) CO: -0.06ppm CA: -0.38ppm CB: 0.71ppm N: 0.77ppm ; loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '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 'Hup A' _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 7 11 ILE H H 8.448 0.02 1 2 7 11 ILE C C 177.719 0.3 1 3 7 11 ILE CA C 66.488 0.3 1 4 7 11 ILE CB C 37.382 0.3 1 5 7 11 ILE N N 117.733 0.3 1 6 8 12 ASP H H 7.683 0.02 1 7 8 12 ASP C C 177.324 0.3 1 8 8 12 ASP CA C 56.221 0.3 1 9 8 12 ASP CB C 36.85 0.3 1 10 8 12 ASP N N 117.197 0.3 1 11 9 13 LEU H H 7.757 0.02 1 12 9 13 LEU C C 179.461 0.3 1 13 9 13 LEU CA C 58.151 0.3 1 14 9 13 LEU CB C 42.47 0.3 1 15 9 13 LEU N N 122.525 0.3 1 16 10 14 VAL H H 7.943 0.02 1 17 10 14 VAL C C 177.66 0.3 1 18 10 14 VAL CA C 67.011 0.3 1 19 10 14 VAL CB C 28.947 0.3 1 20 10 14 VAL N N 121.718 0.3 1 21 11 15 LYS H H 8.55 0.02 1 22 11 15 LYS C C 178.234 0.3 1 23 11 15 LYS CA C 60.65 0.3 1 24 11 15 LYS CB C 32.429 0.3 1 25 11 15 LYS N N 120.229 0.3 1 26 12 16 GLU H H 7.859 0.02 1 27 12 16 GLU C C 179.362 0.3 1 28 12 16 GLU CA C 58.435 0.3 1 29 12 16 GLU CB C 28.187 0.3 1 30 12 16 GLU N N 116.481 0.3 1 31 13 17 ALA H H 8.552 0.02 1 32 13 17 ALA C C 179.658 0.3 1 33 13 17 ALA CA C 55.056 0.3 1 34 13 17 ALA CB C 19.289 0.3 1 35 13 17 ALA N N 123.198 0.3 1 36 14 18 GLY H H 8.109 0.02 1 37 14 18 GLY C C 171.862 0.3 1 38 14 18 GLY CA C 44.692 0.3 1 39 14 18 GLY N N 102.502 0.3 1 40 15 19 LYS H H 7.316 0.02 1 41 15 19 LYS C C 176.572 0.3 1 42 15 19 LYS CA C 57.101 0.3 1 43 15 19 LYS CB C 28.853 0.3 1 44 15 19 LYS N N 116.421 0.3 1 45 16 20 TYR H H 8.065 0.02 1 46 16 20 TYR C C 176.672 0.3 1 47 16 20 TYR CA C 57.953 0.3 1 48 16 20 TYR CB C 39.414 0.3 1 49 16 20 TYR N N 116.61 0.3 1 50 18 22 SER H H 7.416 0.02 1 51 18 22 SER C C 174.336 0.3 1 52 18 22 SER CA C 55.993 0.3 1 53 18 22 SER CB C 67.112 0.3 1 54 18 22 SER N N 109.995 0.3 1 55 19 23 LYS H H 8.921 0.02 1 56 19 23 LYS C C 178.293 0.3 1 57 19 23 LYS CA C 60.395 0.3 1 58 19 23 LYS CB C 32.307 0.3 1 59 19 23 LYS N N 123.214 0.3 1 60 20 24 ARG H H 8.2 0.02 1 61 20 24 ARG C C 178.728 0.3 1 62 20 24 ARG CA C 59.514 0.3 1 63 20 24 ARG CB C 29.252 0.3 1 64 20 24 ARG N N 119.64 0.3 1 65 21 25 GLU H H 7.438 0.02 1 66 21 25 GLU C C 178.827 0.3 1 67 21 25 GLU CA C 58.521 0.3 1 68 21 25 GLU CB C 28.111 0.3 1 69 21 25 GLU N N 117.351 0.3 1 70 22 26 ALA H H 6.809 0.02 1 71 22 26 ALA C C 178.234 0.3 1 72 22 26 ALA CA C 55.028 0.3 1 73 22 26 ALA CB C 18.991 0.3 1 74 22 26 ALA N N 122.167 0.3 1 75 23 27 GLU H H 8.397 0.02 1 76 23 27 GLU C C 179.025 0.3 1 77 23 27 GLU CA C 59.23 0.3 1 78 23 27 GLU CB C 31.454 0.3 1 79 23 27 GLU N N 116.763 0.3 1 80 24 28 GLU H H 8.096 0.02 1 81 24 28 GLU C C 177.126 0.3 1 82 24 28 GLU CA C 58.492 0.3 1 83 24 28 GLU CB C 27.579 0.3 1 84 24 28 GLU N N 119.671 0.3 1 85 25 29 ALA H H 7.187 0.02 1 86 25 29 ALA C C 179.48 0.3 1 87 25 29 ALA CA C 55.681 0.3 1 88 25 29 ALA CB C 17.761 0.3 1 89 25 29 ALA N N 122.202 0.3 1 90 26 30 ILE H H 7.505 0.02 1 91 26 30 ILE C C 179.065 0.3 1 92 26 30 ILE CA C 66.273 0.3 1 93 26 30 ILE CB C 39.206 0.3 1 94 26 30 ILE N N 116.221 0.3 1 95 27 31 SER H H 8.17 0.02 1 96 27 31 SER C C 174.83 0.3 1 97 27 31 SER CA C 62.155 0.3 1 98 27 31 SER CB C 66.033 0.3 1 99 27 31 SER N N 116.473 0.3 1 100 28 32 ALA H H 8.655 0.02 1 101 28 32 ALA C C 178.57 0.3 1 102 28 32 ALA CA C 55.142 0.3 1 103 28 32 ALA CB C 18.89 0.3 1 104 28 32 ALA N N 122.083 0.3 1 105 29 33 PHE H H 8.082 0.02 1 106 29 33 PHE C C 176.69 0.3 1 107 29 33 PHE CA C 63.064 0.3 1 108 29 33 PHE CB C 36.318 0.3 1 109 29 33 PHE N N 115.297 0.3 1 110 30 34 THR H H 7.677 0.02 1 111 30 34 THR C C 177.126 0.3 1 112 30 34 THR CA C 64.711 0.3 1 113 30 34 THR N N 106.968 0.3 1 114 31 35 LEU H H 8.158 0.02 1 115 31 35 LEU C C 180.331 0.3 1 116 31 35 LEU CA C 58.066 0.3 1 117 31 35 LEU CB C 41.03 0.3 1 118 31 35 LEU N N 122.817 0.3 1 119 32 36 ALA H H 7.822 0.02 1 120 32 36 ALA C C 179.283 0.3 1 121 32 36 ALA CA C 56.164 0.3 1 122 32 36 ALA CB C 20.418 0.3 1 123 32 36 ALA N N 123.345 0.3 1 124 33 37 VAL H H 7.83 0.02 1 125 33 37 VAL C C 177.62 0.3 1 126 33 37 VAL CA C 68.118 0.3 1 127 33 37 VAL CB C 28.853 0.3 1 128 33 37 VAL N N 117.204 0.3 1 129 34 38 GLU H H 8.022 0.02 1 130 34 38 GLU C C 177.957 0.3 1 131 34 38 GLU CA C 59.912 0.3 1 132 34 38 GLU CB C 28.035 0.3 1 133 34 38 GLU N N 116.166 0.3 1 134 35 39 THR H H 8.427 0.02 1 135 35 39 THR C C 176.552 0.3 1 136 35 39 THR CA C 67.181 0.3 1 137 35 39 THR CB C 68.573 0.3 1 138 35 39 THR N N 116.505 0.3 1 139 36 40 ALA H H 8.394 0.02 1 140 36 40 ALA C C 179.54 0.3 1 141 36 40 ALA CA C 56.306 0.3 1 142 36 40 ALA CB C 18.492 0.3 1 143 36 40 ALA N N 124.865 0.3 1 144 37 41 LEU H H 8.282 0.02 1 145 37 41 LEU C C 181.321 0.3 1 146 37 41 LEU CA C 59.041 0.3 1 147 37 41 LEU CB C 39.13 0.3 1 148 37 41 LEU N N 115.779 0.3 1 149 38 42 SER H H 8.079 0.02 1 150 38 42 SER C C 174.811 0.3 1 151 38 42 SER CA C 62.155 0.3 1 152 38 42 SER CB C 62.993 0.3 1 153 38 42 SER N N 116.583 0.3 1 154 39 43 LYS H H 7.186 0.02 1 155 39 43 LYS C C 176.779 0.3 1 156 39 43 LYS CA C 56.079 0.3 1 157 39 43 LYS CB C 32.639 0.3 1 158 39 43 LYS N N 119.671 0.3 1 159 40 44 GLY H H 7.876 0.02 1 160 40 44 GLY C C 174.299 0.3 1 161 40 44 GLY CA C 46.083 0.3 1 162 40 44 GLY N N 107.59 0.3 1 163 41 45 GLU H H 7.652 0.02 1 164 41 45 GLU C C 173.944 0.3 1 165 41 45 GLU CA C 54.801 0.3 1 166 41 45 GLU CB C 28.187 0.3 1 167 41 45 GLU N N 119.548 0.3 1 168 42 46 SER H H 8.133 0.02 1 169 42 46 SER C C 178.953 0.3 1 170 42 46 SER CA C 57.47 0.3 1 171 42 46 SER CB C 63.373 0.3 1 172 42 46 SER N N 114.016 0.3 1 173 43 47 VAL H H 8.763 0.02 1 174 43 47 VAL C C 173.92 0.3 1 175 43 47 VAL CA C 61.701 0.3 1 176 43 47 VAL CB C 35.938 0.3 1 177 43 47 VAL N N 119.885 0.3 1 178 44 48 GLU H H 8.838 0.02 1 179 44 48 GLU C C 174.019 0.3 1 180 44 48 GLU CA C 54.602 0.3 1 181 44 48 GLU CB C 26.439 0.3 1 182 44 48 GLU N N 128.234 0.3 1 183 45 49 LEU H H 8.672 0.02 1 184 45 49 LEU C C 175.602 0.3 1 185 45 49 LEU CA C 52.983 0.3 1 186 45 49 LEU CB C 42.322 0.3 1 187 45 49 LEU N N 131.338 0.3 1 188 46 50 ILE H H 8.551 0.02 1 189 46 50 ILE C C 177.284 0.3 1 190 46 50 ILE CA C 64.171 0.3 1 191 46 50 ILE CB C 39.738 0.3 1 192 46 50 ILE N N 125.944 0.3 1 193 47 51 GLY H H 8.869 0.02 1 194 47 51 GLY C C 173.05 0.3 1 195 47 51 GLY CA C 46.651 0.3 1 196 47 51 GLY N N 119.837 0.3 1 197 48 52 PHE H H 8.213 0.02 1 198 48 52 PHE C C 175.088 0.3 1 199 48 52 PHE CA C 60.679 0.3 1 200 48 52 PHE CB C 41.182 0.3 1 201 48 52 PHE N N 123.509 0.3 1 202 49 53 GLY H H 8.802 0.02 1 203 49 53 GLY C C 169.587 0.3 1 204 49 53 GLY CA C 45.941 0.3 1 205 49 53 GLY N N 106.055 0.3 1 206 50 54 LYS H H 7.437 0.02 1 207 50 54 LYS C C 176.037 0.3 1 208 50 54 LYS CA C 53.438 0.3 1 209 50 54 LYS CB C 36.546 0.3 1 210 50 54 LYS N N 118.32 0.3 1 211 51 55 PHE H H 9.145 0.02 1 212 51 55 PHE C C 174.276 0.3 1 213 51 55 PHE CA C 57.498 0.3 1 214 51 55 PHE CB C 41.182 0.3 1 215 51 55 PHE N N 123.999 0.3 1 216 52 56 GLU H H 9.256 0.02 1 217 52 56 GLU C C 173.168 0.3 1 218 52 56 GLU CA C 54.091 0.3 1 219 52 56 GLU CB C 30.77 0.3 1 220 52 56 GLU N N 119.411 0.3 1 221 53 57 THR H H 8.168 0.02 1 222 53 57 THR C C 174.316 0.3 1 223 53 57 THR CA C 55.909 0.3 1 224 53 57 THR CB C 66.793 0.3 1 225 53 57 THR N N 109.927 0.3 1 226 54 58 ALA H H 8.943 0.02 1 227 54 58 ALA C C 177.601 0.3 1 228 54 58 ALA CA C 52.983 0.3 1 229 54 58 ALA CB C 19.599 0.3 1 230 54 58 ALA N N 123.456 0.3 1 231 55 59 GLU H H 8.427 0.02 1 232 55 59 GLU C C 175.919 0.3 1 233 55 59 GLU CA C 55.565 0.3 1 234 55 59 GLU CB C 29.175 0.3 1 235 55 59 GLU N N 120.544 0.3 1 236 56 60 GLN H H 9.001 0.02 1 237 56 60 GLN C C 175.028 0.3 1 238 56 60 GLN CA C 55.177 0.3 1 239 56 60 GLN CB C 30.912 0.3 1 240 56 60 GLN N N 125.824 0.3 1 241 57 61 LYS H H 8.486 0.02 1 242 57 61 LYS C C 177.106 0.3 1 243 57 61 LYS CA C 56.788 0.3 1 244 57 61 LYS CB C 33.354 0.3 1 245 57 61 LYS N N 125.875 0.3 1 246 58 62 GLY H H 8.204 0.02 1 247 58 62 GLY C C 173.346 0.3 1 248 58 62 GLY CA C 45.146 0.3 1 249 58 62 GLY N N 110.593 0.3 1 250 59 63 LYS H H 8.161 0.02 1 251 59 63 LYS C C 176.255 0.3 1 252 59 63 LYS CA C 56.192 0.3 1 253 59 63 LYS CB C 33.734 0.3 1 254 59 63 LYS N N 120.755 0.3 1 255 60 64 GLU H H 8.3 0.02 1 256 60 64 GLU C C 175.939 0.3 1 257 60 64 GLU CA C 55.709 0.3 1 258 60 64 GLU CB C 29.251 0.3 1 259 60 64 GLU N N 121.294 0.3 1 260 61 65 GLY H H 8.18 0.02 1 261 61 65 GLY C C 172.872 0.3 1 262 61 65 GLY CA C 45.061 0.3 1 263 61 65 GLY N N 110.395 0.3 1 264 62 66 LYS H H 8.102 0.02 1 265 62 66 LYS C C 176.591 0.3 1 266 62 66 LYS CA C 56.164 0.3 1 267 62 66 LYS CB C 33.768 0.3 1 268 62 66 LYS N N 120.216 0.3 1 269 63 67 VAL H H 8.18 0.02 1 270 63 67 VAL C C 174.642 0.3 1 271 63 67 VAL CA C 60.224 0.3 1 272 63 67 VAL CB C 31.909 0.3 1 273 63 67 VAL N N 124.149 0.3 1 274 64 68 PRO C C 177.66 0.3 1 275 64 68 PRO CA C 64.086 0.3 1 276 65 69 GLY H H 8.49 0.02 1 277 65 69 GLY C C 176.44 0.3 1 278 65 69 GLY CA C 45.771 0.3 1 279 65 69 GLY N N 110.658 0.3 1 280 66 70 SER H H 7.907 0.02 1 281 66 70 SER C C 174.139 0.3 1 282 66 70 SER CA C 57.953 0.3 1 283 66 70 SER CB C 64.986 0.3 1 284 66 70 SER N N 114.539 0.3 1 285 67 71 ASP H H 8.382 0.02 1 286 67 71 ASP C C 175.226 0.3 1 287 67 71 ASP CA C 53.069 0.3 1 288 67 71 ASP CB C 37.99 0.3 1 289 67 71 ASP N N 119.873 0.3 1 290 68 72 LYS H H 8.063 0.02 1 291 68 72 LYS C C 176.156 0.3 1 292 68 72 LYS CA C 56.732 0.3 1 293 68 72 LYS CB C 33.171 0.3 1 294 68 72 LYS N N 120.482 0.3 1 295 69 73 THR H H 7.884 0.02 1 296 69 73 THR C C 174.138 0.3 1 297 69 73 THR CA C 61.644 0.3 1 298 69 73 THR CB C 70.765 0.3 1 299 69 73 THR N N 113.768 0.3 1 300 70 74 TYR H H 8.114 0.02 1 301 70 74 TYR C C 175.068 0.3 1 302 70 74 TYR CA C 57.782 0.3 1 303 70 74 TYR CB C 39.813 0.3 1 304 70 74 TYR N N 121.775 0.3 1 305 71 75 LYS H H 8.198 0.02 1 306 71 75 LYS C C 176.394 0.3 1 307 71 75 LYS CA C 56.306 0.3 1 308 71 75 LYS CB C 33.658 0.3 1 309 71 75 LYS N N 122.199 0.3 1 310 72 76 THR H H 8.113 0.02 1 311 72 76 THR C C 174.158 0.3 1 312 72 76 THR CA C 61.928 0.3 1 313 72 76 THR CB C 70.366 0.3 1 314 72 76 THR N N 115.605 0.3 1 315 73 77 GLU H H 8.215 0.02 1 316 73 77 GLU C C 175.365 0.3 1 317 73 77 GLU CA C 55.482 0.3 1 318 73 77 GLU CB C 29.456 0.3 1 319 73 77 GLU N N 121.463 0.3 1 320 74 78 ASP H H 8.397 0.02 1 321 74 78 ASP C C 174.474 0.3 1 322 74 78 ASP CA C 53.154 0.3 1 323 74 78 ASP CB C 38.598 0.3 1 324 74 78 ASP N N 120.677 0.3 1 325 75 79 LYS H H 8.358 0.02 1 326 75 79 LYS C C 176.453 0.3 1 327 75 79 LYS CA C 56.229 0.3 1 328 75 79 LYS CB C 32.639 0.3 1 329 75 79 LYS N N 121.212 0.3 1 330 76 80 ARG H H 8.127 0.02 1 331 76 80 ARG C C 175.543 0.3 1 332 76 80 ARG CA C 56.63 0.3 1 333 76 80 ARG CB C 33.354 0.3 1 334 76 80 ARG N N 121.454 0.3 1 335 77 81 VAL H H 7.885 0.02 1 336 77 81 VAL C C 174.87 0.3 1 337 77 81 VAL CA C 59.434 0.3 1 338 77 81 VAL N N 120.875 0.3 1 339 78 82 PRO C C 175.325 0.3 1 340 78 82 PRO CA C 61.36 0.3 1 341 79 83 LYS H H 8.917 0.02 1 342 79 83 LYS C C 173.55 0.3 1 343 79 83 LYS CA C 55.624 0.3 1 344 79 83 LYS CB C 37.089 0.3 1 345 79 83 LYS N N 119.647 0.3 1 346 80 84 PHE H H 8.645 0.02 1 347 80 84 PHE C C 173.742 0.3 1 348 80 84 PHE CA C 55.085 0.3 1 349 80 84 PHE CB C 42.93 0.3 1 350 80 84 PHE N N 122.269 0.3 1 351 81 85 LYS H H 8.404 0.02 1 352 81 85 LYS C C 178.51 0.3 1 353 81 85 LYS CA C 51.393 0.3 1 354 81 85 LYS N N 128.983 0.3 1 355 82 86 PRO C C 175.167 0.3 1 356 82 86 PRO CA C 63.234 0.3 1 357 83 87 GLY H H 8.082 0.02 1 358 83 87 GLY C C 174.257 0.3 1 359 83 87 GLY CA C 43.698 0.3 1 360 83 87 GLY N N 111.881 0.3 1 361 84 88 LYS H H 8.376 0.02 1 362 84 88 LYS C C 176.789 0.3 1 363 84 88 LYS CA C 60.769 0.3 1 364 84 88 LYS CB C 33.24 0.3 1 365 84 88 LYS N N 118.25 0.3 1 366 85 89 THR H H 8.168 0.02 1 367 85 89 THR C C 176.077 0.3 1 368 85 89 THR CA C 66.5 0.3 1 369 85 89 THR CB C 68.108 0.3 1 370 85 89 THR N N 115.123 0.3 1 371 86 90 LEU H H 7.338 0.02 1 372 86 90 LEU C C 173.9 0.3 1 373 86 90 LEU CA C 59.032 0.3 1 374 86 90 LEU CB C 41.473 0.3 1 375 86 90 LEU N N 121.686 0.3 1 376 87 91 LYS H H 8.131 0.02 1 377 87 91 LYS C C 178.887 0.3 1 378 87 91 LYS CA C 61.36 0.3 1 379 87 91 LYS CB C 32.44 0.3 1 380 87 91 LYS N N 114.153 0.3 1 381 88 92 GLN H H 7.889 0.02 1 382 88 92 GLN C C 178.353 0.3 1 383 88 92 GLN CA C 59.6 0.3 1 384 88 92 GLN CB C 28.255 0.3 1 385 88 92 GLN N N 119.732 0.3 1 386 89 93 LYS H H 8.339 0.02 1 387 89 93 LYS C C 179.223 0.3 1 388 89 93 LYS CA C 58.918 0.3 1 389 89 93 LYS CB C 32.241 0.3 1 390 89 93 LYS N N 117.262 0.3 1 391 90 94 VAL H H 7.511 0.02 1 392 90 94 VAL C C 177.324 0.3 1 393 90 94 VAL CA C 65.818 0.3 1 394 90 94 VAL CB C 32.062 0.3 1 395 90 94 VAL N N 115.111 0.3 1 396 91 95 GLU H H 8.013 0.02 1 397 91 95 GLU C C 180.232 0.3 1 398 91 95 GLU CA C 57.825 0.3 1 399 91 95 GLU CB C 29.783 0.3 1 400 91 95 GLU N N 119.772 0.3 1 401 92 96 GLU H H 8.036 0.02 1 402 92 96 GLU C C 176.631 0.3 1 403 92 96 GLU CA C 56.471 0.3 1 404 92 96 GLU CB C 28.571 0.3 1 405 92 96 GLU N N 117.278 0.3 1 406 93 97 GLY H H 7.628 0.02 1 407 93 97 GLY C C 173.564 0.3 1 408 93 97 GLY CA C 45.703 0.3 1 409 93 97 GLY N N 107.91 0.3 1 410 94 98 LYS H H 7.967 0.02 1 411 94 98 LYS C C 177.917 0.3 1 412 94 98 LYS CA C 55.34 0.3 1 413 94 98 LYS N N 119.976 0.3 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details ; Probabilistic Approach to NMR Assignment and Validation (Online Application tool) CO: -0.06ppm CA: -0.38ppm CB: 0.71ppm N: 0.77ppm ; loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Hup A' _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 7 11 ILE H H 8.5 0.02 1 2 7 11 ILE C C 177.85 0.3 1 3 7 11 ILE CA C 66.369 0.3 1 4 7 11 ILE CB C 43.514 0.3 1 5 7 11 ILE N N 117.665 0.3 1 6 8 12 ASP H H 7.743 0.02 1 7 8 12 ASP C C 177.409 0.3 1 8 8 12 ASP CA C 56.221 0.3 1 9 8 12 ASP CB C 37.196 0.3 1 10 8 12 ASP N N 117.36 0.3 1 11 9 13 LEU H H 7.838 0.02 1 12 9 13 LEU C C 179.59 0.3 1 13 9 13 LEU CA C 58.151 0.3 1 14 9 13 LEU CB C 42.294 0.3 1 15 9 13 LEU N N 122.55 0.3 1 16 10 14 VAL H H 8.015 0.02 1 17 10 14 VAL C C 177.78 0.3 1 18 10 14 VAL CA C 67.011 0.3 1 19 10 14 VAL CB C 31.1 0.3 1 20 10 14 VAL N N 121.718 0.3 1 21 11 15 LYS H H 8.603 0.02 1 22 11 15 LYS C C 178.308 0.3 1 23 11 15 LYS CA C 60.732 0.3 1 24 11 15 LYS CB C 32.905 0.3 1 25 11 15 LYS N N 120.203 0.3 1 26 12 16 GLU H H 7.942 0.02 1 27 12 16 GLU C C 179.422 0.3 1 28 12 16 GLU CA C 58.435 0.3 1 29 12 16 GLU CB C 28.127 0.3 1 30 12 16 GLU N N 116.592 0.3 1 31 13 17 ALA H H 8.625 0.02 1 32 13 17 ALA C C 179.729 0.3 1 33 13 17 ALA CA C 55.056 0.3 1 34 13 17 ALA CB C 19.289 0.3 1 35 13 17 ALA N N 123.224 0.3 1 36 14 18 GLY H H 8.191 0.02 1 37 14 18 GLY C C 172.095 0.3 1 38 14 18 GLY CA C 44.692 0.3 1 39 14 18 GLY N N 102.499 0.3 1 40 15 19 LYS H H 7.422 0.02 1 41 15 19 LYS C C 176.759 0.3 1 42 15 19 LYS CA C 57.276 0.3 1 43 15 19 LYS CB C 28.853 0.3 1 44 15 19 LYS N N 116.383 0.3 1 45 16 20 TYR H H 8.063 0.02 1 46 16 20 TYR CA C 58.089 0.3 1 47 16 20 TYR CB C 39.414 0.3 1 48 16 20 TYR N N 116.794 0.3 1 49 18 22 SER H H 7.488 0.02 1 50 18 22 SER C C 174.554 0.3 1 51 18 22 SER CA C 55.993 0.3 1 52 18 22 SER CB C 66.707 0.3 1 53 18 22 SER N N 109.968 0.3 1 54 19 23 LYS H H 9.044 0.02 1 55 19 23 LYS C C 178.403 0.3 1 56 19 23 LYS CA C 60.395 0.3 1 57 19 23 LYS CB C 32.045 0.3 1 58 19 23 LYS N N 123.634 0.3 1 59 20 24 ARG H H 8.265 0.02 1 60 20 24 ARG C C 178.811 0.3 1 61 20 24 ARG CA C 59.514 0.3 1 62 20 24 ARG CB C 29.529 0.3 1 63 20 24 ARG N N 119.662 0.3 1 64 21 25 GLU H H 7.495 0.02 1 65 21 25 GLU C C 178.854 0.3 1 66 21 25 GLU CA C 58.521 0.3 1 67 21 25 GLU CB C 28.052 0.3 1 68 21 25 GLU N N 117.347 0.3 1 69 22 26 ALA H H 6.917 0.02 1 70 22 26 ALA C C 178.286 0.3 1 71 22 26 ALA CA C 55.028 0.3 1 72 22 26 ALA CB C 18.994 0.3 1 73 22 26 ALA N N 121.934 0.3 1 74 23 27 GLU H H 8.462 0.02 1 75 23 27 GLU C C 179.126 0.3 1 76 23 27 GLU CA C 59.23 0.3 1 77 23 27 GLU CB C 27.771 0.3 1 78 23 27 GLU N N 116.971 0.3 1 79 24 28 GLU H H 8.156 0.02 1 80 24 28 GLU C C 177.27 0.3 1 81 24 28 GLU CA C 58.492 0.3 1 82 24 28 GLU CB C 27.771 0.3 1 83 24 28 GLU N N 119.853 0.3 1 84 25 29 ALA H H 7.279 0.02 1 85 25 29 ALA C C 179.613 0.3 1 86 25 29 ALA CA C 55.681 0.3 1 87 25 29 ALA CB C 17.761 0.3 1 88 25 29 ALA N N 122.199 0.3 1 89 26 30 ILE H H 7.584 0.02 1 90 26 30 ILE C C 179.149 0.3 1 91 26 30 ILE CA C 66.273 0.3 1 92 26 30 ILE N N 116.266 0.3 1 93 27 31 SER H H 8.246 0.02 1 94 27 31 SER C C 174.972 0.3 1 95 27 31 SER CA C 62.155 0.3 1 96 27 31 SER CB C 65.592 0.3 1 97 27 31 SER N N 116.537 0.3 1 98 28 32 ALA H H 8.727 0.02 1 99 28 32 ALA C C 178.685 0.3 1 100 28 32 ALA CA C 55.142 0.3 1 101 28 32 ALA CB C 18.89 0.3 1 102 28 32 ALA N N 122.239 0.3 1 103 29 33 PHE H H 8.152 0.02 1 104 29 33 PHE C C 176.898 0.3 1 105 29 33 PHE CA C 63.064 0.3 1 106 29 33 PHE CB C 39.946 0.3 1 107 29 33 PHE N N 115.435 0.3 1 108 30 34 THR H H 7.788 0.02 1 109 30 34 THR C C 177.223 0.3 1 110 30 34 THR CA C 64.711 0.3 1 111 30 34 THR N N 107.186 0.3 1 112 31 35 LEU H H 8.251 0.02 1 113 31 35 LEU C C 180.495 0.3 1 114 31 35 LEU CA C 57.961 0.3 1 115 31 35 LEU CB C 41.582 0.3 1 116 31 35 LEU N N 122.968 0.3 1 117 32 36 ALA H H 7.914 0.02 1 118 32 36 ALA C C 179.404 0.3 1 119 32 36 ALA CA C 56.164 0.3 1 120 32 36 ALA CB C 20.418 0.3 1 121 32 36 ALA N N 123.537 0.3 1 122 33 37 VAL H H 7.916 0.02 1 123 33 37 VAL C C 177.734 0.3 1 124 33 37 VAL CA C 68.118 0.3 1 125 33 37 VAL CB C 28.853 0.3 1 126 33 37 VAL N N 117.297 0.3 1 127 34 38 GLU H H 8.127 0.02 1 128 34 38 GLU C C 177.959 0.3 1 129 34 38 GLU CA C 59.912 0.3 1 130 34 38 GLU CB C 27.981 0.3 1 131 34 38 GLU N N 116.448 0.3 1 132 35 39 THR H H 8.491 0.02 1 133 35 39 THR C C 176.597 0.3 1 134 35 39 THR CA C 67.181 0.3 1 135 35 39 THR CB C 70.87 0.3 1 136 35 39 THR N N 116.544 0.3 1 137 36 40 ALA H H 8.455 0.02 1 138 36 40 ALA C C 179.683 0.3 1 139 36 40 ALA CA C 56.2 0.3 1 140 36 40 ALA CB C 18.492 0.3 1 141 36 40 ALA N N 124.86 0.3 1 142 37 41 LEU H H 8.365 0.02 1 143 37 41 LEU C C 181.447 0.3 1 144 37 41 LEU CA C 58.35 0.3 1 145 37 41 LEU CB C 40.912 0.3 1 146 37 41 LEU N N 115.931 0.3 1 147 38 42 SER H H 8.164 0.02 1 148 38 42 SER C C 174.949 0.3 1 149 38 42 SER CA C 62.155 0.3 1 150 38 42 SER CB C 63.288 0.3 1 151 38 42 SER N N 116.717 0.3 1 152 39 43 LYS H H 7.287 0.02 1 153 39 43 LYS C C 176.805 0.3 1 154 39 43 LYS CA C 56.079 0.3 1 155 39 43 LYS CB C 32.639 0.3 1 156 39 43 LYS N N 119.793 0.3 1 157 40 44 GLY H H 7.969 0.02 1 158 40 44 GLY C C 174.415 0.3 1 159 40 44 GLY CA C 46.083 0.3 1 160 40 44 GLY N N 107.677 0.3 1 161 41 45 GLU H H 7.749 0.02 1 162 41 45 GLU C C 174.114 0.3 1 163 41 45 GLU CA C 54.732 0.3 1 164 41 45 GLU CB C 30.381 0.3 1 165 41 45 GLU N N 119.498 0.3 1 166 42 46 SER H H 8.186 0.02 1 167 42 46 SER C C 177.776 0.3 1 168 42 46 SER CA C 57.47 0.3 1 169 42 46 SER CB C 63.436 0.3 1 170 42 46 SER N N 114.038 0.3 1 171 43 47 VAL H H 8.797 0.02 1 172 43 47 VAL C C 174.038 0.3 1 173 43 47 VAL CA C 61.701 0.3 1 174 43 47 VAL CB C 35.429 0.3 1 175 43 47 VAL N N 120.1 0.3 1 176 44 48 GLU H H 8.862 0.02 1 177 44 48 GLU C C 173.632 0.3 1 178 44 48 GLU CA C 54.602 0.3 1 179 44 48 GLU CB C 29.985 0.3 1 180 44 48 GLU N N 128.28 0.3 1 181 45 49 LEU H H 8.734 0.02 1 182 45 49 LEU C C 175.831 0.3 1 183 45 49 LEU CA C 52.983 0.3 1 184 45 49 LEU CB C 42.102 0.3 1 185 45 49 LEU N N 130.958 0.3 1 186 46 50 ILE H H 8.618 0.02 1 187 46 50 ILE C C 177.409 0.3 1 188 46 50 ILE CA C 64.171 0.3 1 189 46 50 ILE CB C 37.493 0.3 1 190 46 50 ILE N N 126.165 0.3 1 191 47 51 GLY H H 8.939 0.02 1 192 47 51 GLY C C 173.255 0.3 1 193 47 51 GLY CA C 46.651 0.3 1 194 47 51 GLY N N 119.777 0.3 1 195 48 52 PHE H H 8.301 0.02 1 196 48 52 PHE C C 175.227 0.3 1 197 48 52 PHE CA C 60.679 0.3 1 198 48 52 PHE CB C 38.534 0.3 1 199 48 52 PHE N N 123.616 0.3 1 200 49 53 GLY H H 8.855 0.02 1 201 49 53 GLY C C 169.878 0.3 1 202 49 53 GLY CA C 45.941 0.3 1 203 49 53 GLY N N 106.073 0.3 1 204 50 54 LYS H H 7.563 0.02 1 205 50 54 LYS C C 176.132 0.3 1 206 50 54 LYS CA C 53.473 0.3 1 207 50 54 LYS CB C 37.289 0.3 1 208 50 54 LYS N N 118.569 0.3 1 209 51 55 PHE H H 9.216 0.02 1 210 51 55 PHE C C 174.438 0.3 1 211 51 55 PHE CA C 57.498 0.3 1 212 51 55 PHE CB C 41.938 0.3 1 213 51 55 PHE N N 123.94 0.3 1 214 52 56 GLU H H 9.325 0.02 1 215 52 56 GLU C C 173.394 0.3 1 216 52 56 GLU CA C 54.066 0.3 1 217 52 56 GLU CB C 26.714 0.3 1 218 52 56 GLU N N 119.523 0.3 1 219 53 57 THR H H 8.238 0.02 1 220 53 57 THR C C 174.531 0.3 1 221 53 57 THR CA C 55.976 0.3 1 222 53 57 THR CB C 66.781 0.3 1 223 53 57 THR N N 110.294 0.3 1 224 54 58 ALA H H 9.01 0.02 1 225 54 58 ALA C C 176.83 0.3 1 226 54 58 ALA CA C 52.911 0.3 1 227 54 58 ALA N N 123.518 0.3 1 228 55 59 GLU H H 8.468 0.02 1 229 55 59 GLU C C 176.04 0.3 1 230 55 59 GLU CA C 55.978 0.3 1 231 55 59 GLU CB C 29.39 0.3 1 232 55 59 GLU N N 120.063 0.3 1 233 56 60 GLN H H 9.004 0.02 1 234 56 60 GLN C C 175.204 0.3 1 235 56 60 GLN CA C 55.177 0.3 1 236 56 60 GLN CB C 30.912 0.3 1 237 56 60 GLN N N 125.55 0.3 1 238 57 61 LYS H H 8.512 0.02 1 239 57 61 LYS C C 177.154 0.3 1 240 57 61 LYS CA C 56.788 0.3 1 241 57 61 LYS CB C 32.905 0.3 1 242 57 61 LYS N N 125.611 0.3 1 243 58 62 GLY H H 8.269 0.02 1 244 58 62 GLY C C 173.533 0.3 1 245 58 62 GLY CA C 45.146 0.3 1 246 58 62 GLY N N 110.599 0.3 1 247 59 63 LYS H H 8.205 0.02 1 248 59 63 LYS C C 175.905 0.3 1 249 59 63 LYS CA C 56.291 0.3 1 250 59 63 LYS CB C 33.702 0.3 1 251 59 63 LYS N N 120.915 0.3 1 252 60 64 GLU H H 8.343 0.02 1 253 60 64 GLU C C 176.132 0.3 1 254 60 64 GLU CA C 55.757 0.3 1 255 60 64 GLU CB C 29.39 0.3 1 256 60 64 GLU N N 121.429 0.3 1 257 61 65 GLY H H 8.249 0.02 1 258 61 65 GLY C C 173.162 0.3 1 259 61 65 GLY CA C 45.061 0.3 1 260 61 65 GLY N N 110.415 0.3 1 261 62 66 LYS H H 8.138 0.02 1 262 62 66 LYS C C 176.62 0.3 1 263 62 66 LYS CA C 56.244 0.3 1 264 62 66 LYS CB C 33.405 0.3 1 265 62 66 LYS N N 120.492 0.3 1 266 63 67 VAL H H 8.188 0.02 1 267 63 67 VAL CA C 60.119 0.3 1 268 63 67 VAL CB C 31.909 0.3 1 269 63 67 VAL N N 123.711 0.3 1 270 64 68 PRO C C 177.734 0.3 1 271 64 68 PRO CA C 64.086 0.3 1 272 65 69 GLY H H 8.514 0.02 1 273 65 69 GLY C C 176.515 0.3 1 274 65 69 GLY CA C 45.771 0.3 1 275 65 69 GLY N N 110.442 0.3 1 276 66 70 SER H H 7.99 0.02 1 277 66 70 SER C C 174.369 0.3 1 278 66 70 SER CA C 58.116 0.3 1 279 66 70 SER CB C 64.698 0.3 1 280 66 70 SER N N 114.636 0.3 1 281 67 71 ASP H H 8.439 0.02 1 282 67 71 ASP C C 175.297 0.3 1 283 67 71 ASP CA C 53.069 0.3 1 284 67 71 ASP CB C 37.939 0.3 1 285 67 71 ASP N N 120.115 0.3 1 286 68 72 LYS H H 8.124 0.02 1 287 68 72 LYS C C 176.365 0.3 1 288 68 72 LYS CA C 56.732 0.3 1 289 68 72 LYS CB C 33.171 0.3 1 290 68 72 LYS N N 120.591 0.3 1 291 69 73 THR H H 7.922 0.02 1 292 69 73 THR C C 174.253 0.3 1 293 69 73 THR CA C 61.644 0.3 1 294 69 73 THR CB C 70.765 0.3 1 295 69 73 THR N N 113.773 0.3 1 296 70 74 TYR H H 8.138 0.02 1 297 70 74 TYR C C 175.32 0.3 1 298 70 74 TYR CA C 57.782 0.3 1 299 70 74 TYR CB C 39.813 0.3 1 300 70 74 TYR N N 121.92 0.3 1 301 71 75 LYS H H 8.223 0.02 1 302 71 75 LYS C C 176.527 0.3 1 303 71 75 LYS CA C 56.423 0.3 1 304 71 75 LYS CB C 33.479 0.3 1 305 71 75 LYS N N 122.345 0.3 1 306 72 76 THR H H 8.131 0.02 1 307 72 76 THR C C 174.299 0.3 1 308 72 76 THR CA C 61.928 0.3 1 309 72 76 THR CB C 70.366 0.3 1 310 72 76 THR N N 115.476 0.3 1 311 73 77 GLU H H 8.262 0.02 1 312 73 77 GLU C C 175.436 0.3 1 313 73 77 GLU CA C 55.542 0.3 1 314 73 77 GLU CB C 29.465 0.3 1 315 73 77 GLU N N 121.828 0.3 1 316 74 78 ASP H H 8.425 0.02 1 317 74 78 ASP C C 174.533 0.3 1 318 74 78 ASP CA C 53.154 0.3 1 319 74 78 ASP CB C 38.608 0.3 1 320 74 78 ASP N N 120.709 0.3 1 321 75 79 LYS H H 8.389 0.02 1 322 75 79 LYS C C 175.135 0.3 1 323 75 79 LYS CA C 56.195 0.3 1 324 75 79 LYS CB C 32.513 0.3 1 325 75 79 LYS N N 121.448 0.3 1 326 76 80 ARG H H 8.188 0.02 1 327 76 80 ARG C C 175.636 0.3 1 328 76 80 ARG CA C 56.528 0.3 1 329 76 80 ARG CB C 33.33 0.3 1 330 76 80 ARG N N 121.35 0.3 1 331 77 81 VAL H H 7.907 0.02 1 332 77 81 VAL CA C 59.349 0.3 1 333 77 81 VAL N N 120.797 0.3 1 334 78 82 PRO C C 175.459 0.3 1 335 78 82 PRO CA C 61.36 0.3 1 336 79 83 LYS H H 9.006 0.02 1 337 79 83 LYS C C 173.696 0.3 1 338 79 83 LYS CA C 55.624 0.3 1 339 79 83 LYS CB C 37.089 0.3 1 340 79 83 LYS N N 119.933 0.3 1 341 80 84 PHE H H 8.693 0.02 1 342 80 84 PHE C C 173.858 0.3 1 343 80 84 PHE CA C 55.085 0.3 1 344 80 84 PHE CB C 43.143 0.3 1 345 80 84 PHE N N 122.642 0.3 1 346 81 85 LYS H H 8.455 0.02 1 347 81 85 LYS CA C 51.393 0.3 1 348 81 85 LYS N N 129.034 0.3 1 349 82 86 PRO C C 175.367 0.3 1 350 82 86 PRO CA C 63.234 0.3 1 351 83 87 GLY H H 8.146 0.02 1 352 83 87 GLY C C 174.392 0.3 1 353 83 87 GLY CA C 43.698 0.3 1 354 83 87 GLY N N 111.952 0.3 1 355 84 88 LYS H H 8.46 0.02 1 356 84 88 LYS C C 177.686 0.3 1 357 84 88 LYS CA C 60.923 0.3 1 358 84 88 LYS CB C 32.374 0.3 1 359 84 88 LYS N N 118.542 0.3 1 360 85 89 THR H H 8.312 0.02 1 361 85 89 THR C C 176.179 0.3 1 362 85 89 THR CA C 66.371 0.3 1 363 85 89 THR CB C 68.108 0.3 1 364 85 89 THR N N 119.468 0.3 1 365 86 90 LEU H H 7.408 0.02 1 366 86 90 LEU C C 174.353 0.3 1 367 86 90 LEU CA C 59.032 0.3 1 368 86 90 LEU CB C 47.751 0.3 1 369 86 90 LEU N N 121.882 0.3 1 370 87 91 LYS H H 8.205 0.02 1 371 87 91 LYS C C 178.894 0.3 1 372 87 91 LYS CA C 61.36 0.3 1 373 87 91 LYS CB C 32.44 0.3 1 374 87 91 LYS N N 114.466 0.3 1 375 88 92 GLN H H 7.986 0.02 1 376 88 92 GLN C C 178.523 0.3 1 377 88 92 GLN CA C 59.6 0.3 1 378 88 92 GLN CB C 28.796 0.3 1 379 88 92 GLN N N 119.577 0.3 1 380 89 93 LYS H H 8.385 0.02 1 381 89 93 LYS C C 179.288 0.3 1 382 89 93 LYS CA C 58.918 0.3 1 383 89 93 LYS CB C 32.241 0.3 1 384 89 93 LYS N N 117.54 0.3 1 385 90 94 VAL H H 7.597 0.02 1 386 90 94 VAL C C 177.432 0.3 1 387 90 94 VAL CA C 65.668 0.3 1 388 90 94 VAL CB C 32.438 0.3 1 389 90 94 VAL N N 115.079 0.3 1 390 91 95 GLU H H 8.103 0.02 1 391 91 95 GLU C C 178.267 0.3 1 392 91 95 GLU CA C 58.452 0.3 1 393 91 95 GLU CB C 29.783 0.3 1 394 91 95 GLU N N 119.839 0.3 1 395 92 96 GLU H H 8.112 0.02 1 396 92 96 GLU C C 176.782 0.3 1 397 92 96 GLU CA C 56.439 0.3 1 398 92 96 GLU CB C 28.571 0.3 1 399 92 96 GLU N N 118.248 0.3 1 400 93 97 GLY H H 7.73 0.02 1 401 93 97 GLY C C 173.742 0.3 1 402 93 97 GLY CA C 45.703 0.3 1 403 93 97 GLY N N 108.013 0.3 1 404 94 98 LYS H H 8.016 0.02 1 405 94 98 LYS CA C 55.34 0.3 1 406 94 98 LYS N N 120.003 0.3 1 stop_ save_