data_26942 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 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 ; _BMRB_accession_number 26942 _BMRB_flat_file_name bmr26942.str _Entry_type original _Submission_date 2016-11-12 _Accession_date 2016-11-12 _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 Jaiswal Nancy . . 2 Raikwal Nisha . . 3 Pandey Himanshu . . 4 Arora Ashish . . 5 Kumar Dinesh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 383 "13C chemical shifts" 570 "15N chemical shifts" 170 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-16 original BMRB . stop_ _Original_release_date 2016-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR elucidation of monomer-dimer transition and conformational heterogeneity in histone-like DNA binding protein of Helicobacter pylori ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29241299 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaiswal Nancy . . 2 Raikwal Nisha . . 3 Pandey Himanshu . . 4 Agarwal Nipanshu . . 5 Arora Ashish . . 6 Poluri 'Krishna Mohan' M. . 7 Kumar Dinesh . . stop_ _Journal_abbreviation 'Magn. Reson. Chem.' _Journal_name_full 'Magnetic resonance in chemistry : MRC' _Journal_volume 56 _Journal_issue 4 _Journal_ISSN 1097-458X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 285 _Page_last 299 _Year 2018 _Details . loop_ _Keyword 'Gastric Pathologies' 'H pylori infections' HSQC 'Helicobacter pylori' 'Histone Like DNA binding Protein' Hup '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, Monomer 1' $Hup 'Hup, Monomer 2' $Hup 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_Hup _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hup _Molecular_mass 10772 _Mol_thiol_state 'not present' loop_ _Biological_function 'Binds to DNA and plays an important role in Nucleoid Formation' 'Regulate DNA Transactions' 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 . 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 NCBI WP_001029082.1 'DNA-binding protein HU [Helicobacter pylori]' . . . . . 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 _Variant _Gene_mnemonic _Details $Hup 'Helicobacter pylori' 210 Bacteria . Helicobacter pylori 'ATCC 700392' 26695 Hup ; 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 $Hup '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 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hup 1 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_HNN_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _Sample_label $sample_1 save_ save_hNCAnH_10 _Saveframe_category NMR_applied_experiment _Experiment_name hNCAnH _Sample_label $sample_1 save_ save_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_IntraHNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name IntraHNCA _Sample_label $sample_1 save_ save_NNH-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name NNH-NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.079 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details ; The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.079 . M pH 6.0 . 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: -0.11ppm CA: -0.37ppm CB: -0.33ppm N: -0.23ppm ; 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 carbon' 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)' loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' HNN hNCAnH HN(CA)CO IntraHNCA NNH-NOESY 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, Monomer 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 7 11 ILE H H 8.518 0.020 1 2 7 11 ILE C C 177.789 0.3 1 3 7 11 ILE CA C 66.077 0.3 1 4 7 11 ILE CB C 30.314 0.3 1 5 7 11 ILE N N 117.553 0.3 1 6 8 12 ASP H H 7.493 0.020 1 7 8 12 ASP C C 178.920 0.3 1 8 8 12 ASP CA C 57.504 0.3 1 9 8 12 ASP CB C 40.078 0.3 1 10 8 12 ASP N N 118.737 0.3 1 11 9 13 LEU H H 7.702 0.020 1 12 9 13 LEU C C 179.946 0.3 1 13 9 13 LEU CA C 57.855 0.3 1 14 9 13 LEU CB C 42.470 0.3 1 15 9 13 LEU N N 122.233 0.3 1 16 10 14 VAL H H 7.994 0.020 1 17 10 14 VAL C C 177.789 0.3 1 18 10 14 VAL CA C 66.734 0.3 1 19 10 14 VAL CB C 31.311 0.3 1 20 10 14 VAL N N 122.023 0.3 1 21 11 15 LYS H H 8.631 0.020 1 22 11 15 LYS C C 178.514 0.3 1 23 11 15 LYS CA C 60.550 0.3 1 24 11 15 LYS CB C 32.905 0.3 1 25 11 15 LYS N N 120.684 0.3 1 26 12 16 GLU H H 7.939 0.020 1 27 12 16 GLU C C 179.857 0.3 1 28 12 16 GLU CA C 58.769 0.3 1 29 12 16 GLU CB C 29.584 0.3 1 30 12 16 GLU N N 117.527 0.3 1 31 13 17 ALA H H 8.550 0.020 1 32 13 17 ALA C C 180.034 0.3 1 33 13 17 ALA CA C 54.927 0.3 1 34 13 17 ALA CB C 19.289 0.3 1 35 13 17 ALA N N 123.079 0.3 1 36 14 18 GLY H H 8.262 0.020 1 37 14 18 GLY C C 172.273 0.3 1 38 14 18 GLY CA C 44.455 0.3 1 39 14 18 GLY N N 102.637 0.3 1 40 15 19 LYS H H 7.417 0.020 1 41 15 19 LYS C C 176.781 0.3 1 42 15 19 LYS CA C 56.684 0.3 1 43 15 19 LYS CB C 28.853 0.3 1 44 15 19 LYS N N 116.814 0.3 1 45 16 20 TYR H H 8.129 0.020 1 46 16 20 TYR C C 177.311 0.3 1 47 16 20 TYR CA C 57.809 0.3 1 48 16 20 TYR CB C 39.414 0.3 1 49 16 20 TYR N N 116.655 0.3 1 50 17 21 ASN H H 9.256 0.020 1 51 17 21 ASN C C 175.402 0.3 1 52 17 21 ASN CA C 54.576 0.3 1 53 17 21 ASN CB C 39.680 0.3 1 54 17 21 ASN N N 117.929 0.3 1 55 18 22 SER H H 7.660 0.020 1 56 18 22 SER C C 174.041 0.3 1 57 18 22 SER CA C 56.450 0.3 1 58 18 22 SER CB C 67.112 0.3 1 59 18 22 SER N N 110.689 0.3 1 60 19 23 LYS H H 8.826 0.020 1 61 19 23 LYS C C 178.337 0.3 1 62 19 23 LYS CA C 60.104 0.3 1 63 19 23 LYS CB C 32.307 0.3 1 64 19 23 LYS N N 122.248 0.3 1 65 20 24 ARG H H 8.194 0.020 1 66 20 24 ARG C C 178.461 0.3 1 67 20 24 ARG CA C 59.128 0.3 1 68 20 24 ARG CB C 29.252 0.3 1 69 20 24 ARG N N 119.463 0.3 1 70 21 25 GLU H H 7.546 0.020 1 71 21 25 GLU C C 179.115 0.3 1 72 21 25 GLU CA C 59.250 0.3 1 73 21 25 GLU CB C 30.115 0.3 1 74 21 25 GLU N N 117.351 0.3 1 75 22 26 ALA H H 6.829 0.020 1 76 22 26 ALA C C 178.461 0.3 1 77 22 26 ALA CA C 54.716 0.3 1 78 22 26 ALA CB C 19.089 0.3 1 79 22 26 ALA N N 121.568 0.3 1 80 23 27 GLU H H 8.483 0.020 1 81 23 27 GLU C C 179.928 0.3 1 82 23 27 GLU CA C 60.339 0.3 1 83 23 27 GLU CB C 29.517 0.3 1 84 23 27 GLU N N 118.255 0.3 1 85 24 28 GLU H H 8.328 0.020 1 86 24 28 GLU C C 178.407 0.3 1 87 24 28 GLU CA C 59.003 0.3 1 88 24 28 GLU CB C 28.720 0.3 1 89 24 28 GLU N N 119.184 0.3 1 90 25 29 ALA H H 7.371 0.020 1 91 25 29 ALA C C 179.857 0.3 1 92 25 29 ALA CA C 55.442 0.3 1 93 25 29 ALA CB C 17.761 0.3 1 94 25 29 ALA N N 123.311 0.3 1 95 26 30 ILE H H 7.671 0.020 1 96 26 30 ILE C C 179.256 0.3 1 97 26 30 ILE CA C 66.032 0.3 1 98 26 30 ILE CB C 38.816 0.3 1 99 26 30 ILE N N 116.628 0.3 1 100 27 31 SER H H 8.211 0.020 1 101 27 31 SER C C 175.066 0.3 1 102 27 31 SER CA C 61.861 0.3 1 103 27 31 SER CB C 70.034 0.3 1 104 27 31 SER N N 116.252 0.3 1 105 28 32 ALA H H 8.488 0.020 1 106 28 32 ALA C C 178.726 0.3 1 107 28 32 ALA CA C 55.021 0.3 1 108 28 32 ALA CB C 18.890 0.3 1 109 28 32 ALA N N 122.446 0.3 1 110 29 33 PHE H H 8.134 0.020 1 111 29 33 PHE C C 176.993 0.3 1 112 29 33 PHE CA C 62.869 0.3 1 113 29 33 PHE CB C 39.946 0.3 1 114 29 33 PHE N N 115.681 0.3 1 115 30 34 THR H H 7.858 0.020 1 116 30 34 THR C C 177.258 0.3 1 117 30 34 THR CA C 64.579 0.3 1 118 30 34 THR N N 107.253 0.3 1 119 31 35 LEU H H 8.179 0.020 1 120 31 35 LEU C C 180.564 0.3 1 121 31 35 LEU CA C 57.809 0.3 1 122 31 35 LEU CB C 41.274 0.3 1 123 31 35 LEU N N 123.021 0.3 1 124 32 36 ALA H H 7.895 0.020 1 125 32 36 ALA C C 179.398 0.3 1 126 32 36 ALA CA C 56.028 0.3 1 127 32 36 ALA CB C 20.418 0.3 1 128 32 36 ALA N N 123.631 0.3 1 129 33 37 VAL H H 7.899 0.020 1 130 33 37 VAL C C 177.753 0.3 1 131 33 37 VAL CA C 67.906 0.3 1 132 33 37 VAL CB C 28.853 0.3 1 133 33 37 VAL N N 117.397 0.3 1 134 34 38 GLU H H 8.133 0.020 1 135 34 38 GLU C C 178.301 0.3 1 136 34 38 GLU CA C 59.730 0.3 1 137 34 38 GLU CB C 28.588 0.3 1 138 34 38 GLU N N 116.531 0.3 1 139 35 39 THR H H 8.474 0.020 1 140 35 39 THR C C 176.215 0.3 1 141 35 39 THR CA C 67.015 0.3 1 142 35 39 THR CB C 68.573 0.3 1 143 35 39 THR N N 116.390 0.3 1 144 36 40 ALA H H 8.475 0.020 1 145 36 40 ALA C C 179.663 0.3 1 146 36 40 ALA CA C 56.098 0.3 1 147 36 40 ALA CB C 18.492 0.3 1 148 36 40 ALA N N 124.970 0.3 1 149 37 41 LEU H H 8.364 0.020 1 150 37 41 LEU C C 181.696 0.3 1 151 37 41 LEU CA C 58.136 0.3 1 152 37 41 LEU CB C 42.536 0.3 1 153 37 41 LEU N N 115.769 0.3 1 154 38 42 SER H H 8.190 0.020 1 155 38 42 SER C C 174.995 0.3 1 156 38 42 SER CA C 61.979 0.3 1 157 38 42 SER CB C 64.654 0.3 1 158 38 42 SER N N 116.837 0.3 1 159 39 43 LYS H H 7.218 0.020 1 160 39 43 LYS C C 176.958 0.3 1 161 39 43 LYS CA C 55.934 0.3 1 162 39 43 LYS CB C 32.639 0.3 1 163 39 43 LYS N N 119.266 0.3 1 164 40 44 GLY H H 7.930 0.020 1 165 40 44 GLY C C 174.518 0.3 1 166 40 44 GLY CA C 45.790 0.3 1 167 40 44 GLY N N 107.527 0.3 1 168 41 45 GLU H H 7.725 0.020 1 169 41 45 GLU C C 174.306 0.3 1 170 41 45 GLU CA C 54.740 0.3 1 171 41 45 GLU CB C 30.381 0.3 1 172 41 45 GLU N N 119.671 0.3 1 173 42 46 SER H H 8.186 0.020 1 174 42 46 SER C C 173.705 0.3 1 175 42 46 SER CA C 57.119 0.3 1 176 42 46 SER CB C 65.783 0.3 1 177 42 46 SER N N 113.593 0.3 1 178 43 47 VAL H H 8.751 0.020 1 179 43 47 VAL C C 173.934 0.3 1 180 43 47 VAL CA C 61.510 0.3 1 181 43 47 VAL CB C 35.429 0.3 1 182 43 47 VAL N N 119.831 0.3 1 183 44 48 GLU H H 8.939 0.020 1 184 44 48 GLU C C 174.447 0.3 1 185 44 48 GLU CA C 55.372 0.3 1 186 44 48 GLU CB C 31.643 0.3 1 187 44 48 GLU N N 128.697 0.3 1 188 45 49 LEU H H 8.768 0.020 1 189 45 49 LEU C C 176.516 0.3 1 190 45 49 LEU CA C 52.655 0.3 1 191 45 49 LEU CB C 41.739 0.3 1 192 45 49 LEU N N 129.817 0.3 1 193 46 50 ILE H H 8.768 0.020 1 194 46 50 ILE C C 177.593 0.3 1 195 46 50 ILE CA C 64.040 0.3 1 196 46 50 ILE CB C 36.890 0.3 1 197 46 50 ILE N N 126.041 0.3 1 198 47 51 GLY H H 9.030 0.020 1 199 47 51 GLY C C 176.728 0.3 1 200 47 51 GLY CA C 46.563 0.3 1 201 47 51 GLY N N 119.092 0.3 1 202 48 52 PHE H H 8.203 0.020 1 203 48 52 PHE C C 175.349 0.3 1 204 48 52 PHE CA C 60.432 0.3 1 205 48 52 PHE CB C 39.613 0.3 1 206 48 52 PHE N N 123.304 0.3 1 207 49 53 GLY H H 8.571 0.020 1 208 49 53 GLY C C 167.273 0.3 1 209 49 53 GLY CA C 45.603 0.3 1 210 49 53 GLY N N 105.298 0.3 1 211 50 54 LYS H H 7.570 0.020 1 212 50 54 LYS C C 175.526 0.3 1 213 50 54 LYS CA C 53.568 0.3 1 214 50 54 LYS CB C 37.289 0.3 1 215 50 54 LYS N N 118.597 0.3 1 216 51 55 PHE H H 9.292 0.020 1 217 51 55 PHE C C 174.429 0.3 1 218 51 55 PHE CA C 57.012 0.3 1 219 51 55 PHE CB C 41.938 0.3 1 220 51 55 PHE N N 124.357 0.3 1 221 52 56 GLU H H 9.196 0.020 1 222 52 56 GLU C C 173.881 0.3 1 223 52 56 GLU CA C 54.365 0.3 1 224 52 56 GLU CB C 29.650 0.3 1 225 52 56 GLU N N 119.913 0.3 1 226 53 57 THR H H 8.209 0.020 1 227 53 57 THR C C 173.793 0.3 1 228 53 57 THR CA C 60.292 0.3 1 229 53 57 THR CB C 71.296 0.3 1 230 53 57 THR N N 110.237 0.3 1 231 54 58 ALA H H 8.845 0.020 1 232 54 58 ALA C C 175.915 0.3 1 233 54 58 ALA CA C 50.733 0.3 1 234 54 58 ALA CB C 22.344 0.3 1 235 54 58 ALA N N 124.383 0.3 1 236 55 59 GLU H H 8.502 0.020 1 237 55 59 GLU C C 176.251 0.3 1 238 55 59 GLU CA C 55.817 0.3 1 239 55 59 GLU CB C 30.647 0.3 1 240 55 59 GLU N N 120.175 0.3 1 241 56 60 GLN H H 8.999 0.020 1 242 56 60 GLN C C 175.349 0.3 1 243 56 60 GLN CA C 55.021 0.3 1 244 56 60 GLN CB C 30.912 0.3 1 245 56 60 GLN N N 125.978 0.3 1 246 57 61 LYS H H 8.567 0.020 1 247 57 61 LYS C C 177.842 0.3 1 248 57 61 LYS CA C 56.098 0.3 1 249 57 61 LYS CB C 32.905 0.3 1 250 57 61 LYS N N 126.296 0.3 1 251 58 62 GLY H H 8.923 0.020 1 252 58 62 GLY C C 173.722 0.3 1 253 58 62 GLY CA C 45.205 0.3 1 254 58 62 GLY N N 111.369 0.3 1 255 59 63 LYS H H 8.193 0.020 1 256 59 63 LYS C C 176.215 0.3 1 257 59 63 LYS CA C 55.747 0.3 1 258 59 63 LYS CB C 32.971 0.3 1 259 59 63 LYS N N 120.516 0.3 1 260 60 64 GLU H H 8.410 0.020 1 261 60 64 GLU C C 176.604 0.3 1 262 60 64 GLU CA C 56.051 0.3 1 263 60 64 GLU CB C 30.979 0.3 1 264 60 64 GLU N N 121.508 0.3 1 265 61 65 GLY H H 8.177 0.020 1 266 61 65 GLY C C 172.803 0.3 1 267 61 65 GLY CA C 44.877 0.3 1 268 61 65 GLY N N 110.515 0.3 1 269 62 66 LYS H H 8.136 0.020 1 270 62 66 LYS C C 176.887 0.3 1 271 62 66 LYS CA C 55.700 0.3 1 272 62 66 LYS CB C 33.768 0.3 1 273 62 66 LYS N N 119.951 0.3 1 274 63 67 VAL H H 8.416 0.020 1 275 63 67 VAL C C 174.642 0.3 1 276 63 67 VAL CA C 60.222 0.3 1 277 63 67 VAL CB C 31.909 0.3 1 278 63 67 VAL N N 124.793 0.3 1 279 64 68 PRO CA C 63.993 0.3 1 280 64 68 PRO CB C 31.909 0.3 1 281 65 69 GLY H H 8.592 0.020 1 282 65 69 GLY C C 174.306 0.3 1 283 65 69 GLY CA C 45.556 0.3 1 284 65 69 GLY N N 110.959 0.3 1 285 66 70 SER H H 7.992 0.020 1 286 66 70 SER C C 173.881 0.3 1 287 66 70 SER CA C 57.504 0.3 1 288 66 70 SER CB C 64.986 0.3 1 289 66 70 SER N N 114.758 0.3 1 290 67 71 ASP H H 8.363 0.020 1 291 67 71 ASP C C 176.569 0.3 1 292 67 71 ASP CA C 54.084 0.3 1 293 67 71 ASP CB C 41.075 0.3 1 294 67 71 ASP N N 120.964 0.3 1 295 68 72 LYS H H 8.117 0.020 1 296 68 72 LYS C C 176.480 0.3 1 297 68 72 LYS CA C 56.426 0.3 1 298 68 72 LYS CB C 33.171 0.3 1 299 68 72 LYS N N 120.638 0.3 1 300 69 73 THR H H 8.101 0.020 1 301 69 73 THR C C 174.394 0.3 1 302 69 73 THR CA C 61.510 0.3 1 303 69 73 THR CB C 70.765 0.3 1 304 69 73 THR N N 114.147 0.3 1 305 70 74 TYR H H 8.298 0.020 1 306 70 74 TYR C C 174.571 0.3 1 307 70 74 TYR CA C 57.129 0.3 1 308 70 74 TYR CB C 39.813 0.3 1 309 70 74 TYR N N 121.504 0.3 1 310 71 75 LYS H H 8.258 0.020 1 311 71 75 LYS C C 176.586 0.3 1 312 71 75 LYS CA C 55.747 0.3 1 313 71 75 LYS CB C 34.167 0.3 1 314 71 75 LYS N N 122.575 0.3 1 315 72 76 THR H H 8.333 0.020 1 316 72 76 THR C C 174.323 0.3 1 317 72 76 THR CA C 61.369 0.3 1 318 72 76 THR CB C 70.366 0.3 1 319 72 76 THR N N 116.564 0.3 1 320 73 77 GLU H H 8.419 0.020 1 321 73 77 GLU C C 177.064 0.3 1 322 73 77 GLU CA C 54.558 0.3 1 323 73 77 GLU CB C 41.008 0.3 1 324 73 77 GLU N N 121.377 0.3 1 325 74 78 ASP H H 8.358 0.020 1 326 74 78 ASP C C 178.195 0.3 1 327 74 78 ASP CA C 54.327 0.3 1 328 74 78 ASP CB C 41.340 0.3 1 329 74 78 ASP N N 120.586 0.3 1 330 75 79 LYS H H 8.287 0.020 1 331 75 79 LYS C C 180.317 0.3 1 332 75 79 LYS CA C 56.158 0.3 1 333 75 79 LYS CB C 32.639 0.3 1 334 75 79 LYS N N 121.703 0.3 1 335 76 80 ARG H H 8.027 0.020 1 336 76 80 ARG C C 174.536 0.3 1 337 76 80 ARG CA C 56.630 0.3 1 338 76 80 ARG CB C 30.979 0.3 1 339 76 80 ARG N N 121.880 0.3 1 340 77 81 VAL H H 7.783 0.020 1 341 77 81 VAL C C 176.498 0.3 1 342 77 81 VAL CA C 58.992 0.3 1 343 77 81 VAL N N 119.730 0.3 1 344 78 82 PRO CA C 61.354 0.3 1 345 78 82 PRO CB C 32.506 0.3 1 346 79 83 LYS H H 9.038 0.020 1 347 79 83 LYS C C 173.970 0.3 1 348 79 83 LYS CA C 55.239 0.3 1 349 79 83 LYS CB C 37.089 0.3 1 350 79 83 LYS N N 119.713 0.3 1 351 80 84 PHE H H 8.585 0.020 1 352 80 84 PHE C C 174.076 0.3 1 353 80 84 PHE CA C 55.029 0.3 1 354 80 84 PHE CB C 38.617 0.3 1 355 80 84 PHE N N 121.318 0.3 1 356 81 85 LYS H H 8.442 0.020 1 357 81 85 LYS C C 173.545 0.3 1 358 81 85 LYS CA C 51.561 0.3 1 359 81 85 LYS N N 129.150 0.3 1 360 82 86 PRO CA C 62.963 0.3 1 361 82 86 PRO CB C 33.503 0.3 1 362 83 87 GLY H H 8.113 0.020 1 363 83 87 GLY C C 174.429 0.3 1 364 83 87 GLY CA C 43.330 0.3 1 365 83 87 GLY N N 111.721 0.3 1 366 84 88 LYS H H 8.473 0.020 1 367 84 88 LYS C C 179.097 0.3 1 368 84 88 LYS CA C 60.438 0.3 1 369 84 88 LYS CB C 32.374 0.3 1 370 84 88 LYS N N 117.660 0.3 1 371 85 89 THR H H 8.323 0.020 1 372 85 89 THR C C 176.091 0.3 1 373 85 89 THR CA C 66.254 0.3 1 374 85 89 THR CB C 68.108 0.3 1 375 85 89 THR N N 119.383 0.3 1 376 86 90 LEU H H 7.333 0.020 1 377 86 90 LEU C C 177.965 0.3 1 378 86 90 LEU CA C 58.769 0.3 1 379 86 90 LEU CB C 41.473 0.3 1 380 86 90 LEU N N 122.048 0.3 1 381 87 91 LYS H H 8.175 0.020 1 382 87 91 LYS C C 178.832 0.3 1 383 87 91 LYS CA C 60.971 0.3 1 384 87 91 LYS CB C 32.440 0.3 1 385 87 91 LYS N N 114.384 0.3 1 386 88 92 GLN H H 7.922 0.020 1 387 88 92 GLN C C 178.248 0.3 1 388 88 92 GLN CA C 59.402 0.3 1 389 88 92 GLN CB C 28.255 0.3 1 390 88 92 GLN N N 119.917 0.3 1 391 89 93 LYS H H 8.353 0.020 1 392 89 93 LYS C C 179.557 0.3 1 393 89 93 LYS CA C 58.628 0.3 1 394 89 93 LYS CB C 32.241 0.3 1 395 89 93 LYS N N 117.718 0.3 1 396 90 94 VAL H H 7.616 0.020 1 397 90 94 VAL C C 177.612 0.3 1 398 90 94 VAL CA C 65.844 0.3 1 399 90 94 VAL CB C 32.971 0.3 1 400 90 94 VAL N N 115.983 0.3 1 401 91 95 GLU H H 8.174 0.020 1 402 91 95 GLU C C 178.531 0.3 1 403 91 95 GLU CA C 58.933 0.3 1 404 91 95 GLU CB C 29.783 0.3 1 405 91 95 GLU N N 120.726 0.3 1 406 92 96 GLU H H 8.166 0.020 1 407 92 96 GLU C C 177.789 0.3 1 408 92 96 GLU CA C 57.348 0.3 1 409 92 96 GLU CB C 30.182 0.3 1 410 92 96 GLU N N 116.785 0.3 1 411 93 97 GLY H H 7.767 0.020 1 412 93 97 GLY C C 173.346 0.3 1 413 93 97 GLY CA C 45.915 0.3 1 414 93 97 GLY N N 108.141 0.3 1 415 94 98 LYS H H 7.616 0.020 1 416 94 98 LYS C C 180.958 0.3 1 417 94 98 LYS CA C 57.488 0.3 1 418 94 98 LYS N N 124.237 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)' loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' HNN hNCAnH HN(CA)CO IntraHNCA NNH-NOESY 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, Monomer 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 7 11 ILE H H 8.427 0.020 1 2 7 11 ILE HA H 4.152 0.020 1 3 7 11 ILE HG12 H 1.246 0.020 1 4 7 11 ILE C C 177.695 0.3 1 5 7 11 ILE CA C 66.085 0.3 1 6 7 11 ILE CB C 37.781 0.3 1 7 7 11 ILE CG1 C 29.849 0.3 1 8 7 11 ILE CG2 C 18.630 0.3 1 9 7 11 ILE N N 118.654 0.3 1 10 8 12 ASP H H 7.432 0.020 1 11 8 12 ASP HA H 4.406 0.020 1 12 8 12 ASP C C 179.073 0.3 1 13 8 12 ASP CA C 57.745 0.3 1 14 8 12 ASP CB C 40.603 0.3 1 15 8 12 ASP N N 118.882 0.3 1 16 9 13 LEU H H 7.723 0.020 1 17 9 13 LEU HA H 4.112 0.020 1 18 9 13 LEU HB2 H 1.686 0.020 1 19 9 13 LEU C C 180.046 0.3 1 20 9 13 LEU CA C 58.062 0.3 1 21 9 13 LEU CB C 42.302 0.3 1 22 9 13 LEU N N 121.869 0.3 1 23 10 14 VAL H H 8.044 0.020 1 24 10 14 VAL HA H 4.432 0.020 1 25 10 14 VAL HB H 1.666 0.020 1 26 10 14 VAL HG1 H 1.429 0.020 1 27 10 14 VAL HG2 H 1.321 0.020 1 28 10 14 VAL C C 177.823 0.3 1 29 10 14 VAL CA C 66.884 0.3 1 30 10 14 VAL CB C 31.409 0.3 1 31 10 14 VAL CG1 C 23.688 0.3 1 32 10 14 VAL CG2 C 21.941 0.3 1 33 10 14 VAL N N 121.981 0.3 1 34 11 15 LYS H H 8.625 0.020 1 35 11 15 LYS HA H 4.411 0.020 1 36 11 15 LYS C C 178.524 0.3 1 37 11 15 LYS CA C 60.746 0.3 1 38 11 15 LYS CB C 32.881 0.3 1 39 11 15 LYS CG C 24.910 0.3 1 40 11 15 LYS CD C 29.298 0.3 1 41 11 15 LYS N N 120.675 0.3 1 42 12 16 GLU H H 7.969 0.020 1 43 12 16 GLU HA H 4.107 0.020 1 44 12 16 GLU HB2 H 2.096 0.020 1 45 12 16 GLU HG2 H 2.312 0.020 1 46 12 16 GLU C C 179.895 0.3 1 47 12 16 GLU CA C 58.937 0.3 1 48 12 16 GLU CB C 29.807 0.3 1 49 12 16 GLU CG C 36.137 0.3 1 50 12 16 GLU N N 117.456 0.3 1 51 13 17 ALA H H 8.512 0.020 1 52 13 17 ALA HA H 4.701 0.020 1 53 13 17 ALA HB H 1.475 0.020 1 54 13 17 ALA C C 180.035 0.3 1 55 13 17 ALA CA C 55.144 0.3 1 56 13 17 ALA CB C 19.617 0.3 1 57 13 17 ALA N N 122.895 0.3 1 58 14 18 GLY H H 8.357 0.020 1 59 14 18 GLY HA2 H 3.910 0.020 1 60 14 18 GLY C C 172.410 0.3 1 61 14 18 GLY CA C 44.690 0.3 1 62 14 18 GLY N N 102.469 0.3 1 63 15 19 LYS H H 7.515 0.020 1 64 15 19 LYS HA H 3.835 0.020 1 65 15 19 LYS HB2 H 1.849 0.020 2 66 15 19 LYS HB3 H 1.698 0.020 2 67 15 19 LYS HG2 H 1.268 0.020 1 68 15 19 LYS C C 176.800 0.3 1 69 15 19 LYS CA C 56.814 0.3 1 70 15 19 LYS CB C 29.022 0.3 1 71 15 19 LYS CG C 24.641 0.3 1 72 15 19 LYS CD C 27.927 0.3 1 73 15 19 LYS CE C 42.604 0.3 1 74 15 19 LYS N N 116.717 0.3 1 75 16 20 TYR H H 8.171 0.020 1 76 16 20 TYR HA H 4.583 0.020 1 77 16 20 TYR HB2 H 2.668 0.020 1 78 16 20 TYR C C 177.432 0.3 1 79 16 20 TYR CA C 58.134 0.3 1 80 16 20 TYR CB C 39.561 0.3 1 81 16 20 TYR N N 116.789 0.3 1 82 17 21 ASN H H 9.362 0.020 1 83 17 21 ASN HA H 4.586 0.020 1 84 17 21 ASN HB2 H 2.957 0.020 1 85 17 21 ASN C C 175.403 0.3 1 86 17 21 ASN CA C 54.942 0.3 1 87 17 21 ASN CB C 39.847 0.3 1 88 17 21 ASN N N 118.265 0.3 1 89 18 22 SER H H 7.785 0.020 1 90 18 22 SER HA H 4.883 0.020 1 91 18 22 SER C C 174.059 0.3 1 92 18 22 SER CA C 56.689 0.3 1 93 18 22 SER CB C 66.924 0.3 1 94 18 22 SER N N 110.764 0.3 1 95 19 23 LYS H H 8.898 0.020 1 96 19 23 LYS HA H 4.303 0.020 1 97 19 23 LYS HB2 H 2.281 0.020 1 98 19 23 LYS C C 178.292 0.3 1 99 19 23 LYS CA C 60.301 0.3 1 100 19 23 LYS CB C 32.538 0.3 1 101 19 23 LYS CG C 18.785 0.3 1 102 19 23 LYS CD C 26.099 0.3 1 103 19 23 LYS CE C 42.189 0.3 1 104 19 23 LYS N N 122.175 0.3 1 105 20 24 ARG H H 8.234 0.020 1 106 20 24 ARG HA H 4.200 0.020 1 107 20 24 ARG HB2 H 2.064 0.020 2 108 20 24 ARG HB3 H 1.978 0.020 2 109 20 24 ARG HG2 H 1.880 0.020 1 110 20 24 ARG C C 178.363 0.3 1 111 20 24 ARG CA C 59.314 0.3 1 112 20 24 ARG CB C 29.682 0.3 1 113 20 24 ARG CG C 26.464 0.3 1 114 20 24 ARG CD C 43.103 0.3 1 115 20 24 ARG N N 119.459 0.3 1 116 21 25 GLU H H 7.623 0.020 1 117 21 25 GLU HA H 3.817 0.020 1 118 21 25 GLU HB2 H 2.207 0.020 2 119 21 25 GLU HB3 H 1.898 0.020 2 120 21 25 GLU C C 179.089 0.3 1 121 21 25 GLU CA C 59.556 0.3 1 122 21 25 GLU CB C 30.413 0.3 1 123 21 25 GLU CG C 37.718 0.3 1 124 21 25 GLU N N 117.301 0.3 1 125 22 26 ALA H H 6.883 0.020 1 126 22 26 ALA HA H 3.762 0.020 1 127 22 26 ALA HB H 1.455 0.020 1 128 22 26 ALA C C 178.452 0.3 1 129 22 26 ALA CA C 54.810 0.3 1 130 22 26 ALA CB C 19.187 0.3 1 131 22 26 ALA N N 121.300 0.3 1 132 23 27 GLU H H 8.537 0.020 1 133 23 27 GLU HA H 3.861 0.020 1 134 23 27 GLU HB2 H 2.204 0.020 1 135 23 27 GLU C C 179.994 0.3 1 136 23 27 GLU CA C 60.568 0.3 1 137 23 27 GLU CB C 30.014 0.3 1 138 23 27 GLU CG C 37.618 0.3 1 139 23 27 GLU N N 118.604 0.3 1 140 24 28 GLU H H 8.483 0.020 1 141 24 28 GLU HA H 3.994 0.020 1 142 24 28 GLU HB2 H 2.064 0.020 2 143 24 28 GLU HB3 H 1.964 0.020 2 144 24 28 GLU C C 178.807 0.3 1 145 24 28 GLU CA C 59.437 0.3 1 146 24 28 GLU CB C 29.483 0.3 1 147 24 28 GLU CG C 37.069 0.3 1 148 24 28 GLU N N 119.528 0.3 1 149 25 29 ALA H H 7.463 0.020 1 150 25 29 ALA HA H 4.554 0.020 1 151 25 29 ALA HB H 1.665 0.020 1 152 25 29 ALA C C 179.962 0.3 1 153 25 29 ALA CA C 55.605 0.3 1 154 25 29 ALA CB C 17.773 0.3 1 155 25 29 ALA N N 123.601 0.3 1 156 26 30 ILE H H 7.801 0.020 1 157 26 30 ILE HA H 4.107 0.020 1 158 26 30 ILE C C 179.038 0.3 1 159 26 30 ILE CA C 66.202 0.3 1 160 26 30 ILE CB C 38.562 0.3 1 161 26 30 ILE CG2 C 17.905 0.3 1 162 26 30 ILE N N 116.852 0.3 1 163 27 31 SER H H 8.289 0.020 1 164 27 31 SER HA H 4.125 0.020 1 165 27 31 SER HB3 H 3.973 0.020 1 166 27 31 SER C C 174.856 0.3 1 167 27 31 SER CA C 62.138 0.3 1 168 27 31 SER CB C 70.066 0.3 1 169 27 31 SER N N 115.794 0.3 1 170 28 32 ALA H H 8.474 0.020 1 171 28 32 ALA HA H 4.297 0.020 1 172 28 32 ALA HB H 1.540 0.020 1 173 28 32 ALA C C 178.681 0.3 1 174 28 32 ALA CA C 55.097 0.3 1 175 28 32 ALA CB C 18.933 0.3 1 176 28 32 ALA N N 122.845 0.3 1 177 29 33 PHE H H 8.172 0.020 1 178 29 33 PHE HA H 4.376 0.020 1 179 29 33 PHE C C 177.130 0.3 1 180 29 33 PHE CA C 62.922 0.3 1 181 29 33 PHE CB C 40.044 0.3 1 182 29 33 PHE N N 115.996 0.3 1 183 30 34 THR H H 8.080 0.020 1 184 30 34 THR HA H 4.119 0.020 1 185 30 34 THR HB H 3.569 0.020 1 186 30 34 THR HG2 H 1.526 0.020 1 187 30 34 THR C C 175.608 0.3 1 188 30 34 THR CA C 64.949 0.3 1 189 30 34 THR CB C 68.894 0.3 1 190 30 34 THR CG2 C 21.364 0.3 1 191 30 34 THR N N 107.673 0.3 1 192 31 35 LEU H H 8.219 0.020 1 193 31 35 LEU HA H 4.367 0.020 1 194 31 35 LEU HB2 H 2.095 0.020 1 195 31 35 LEU HD1 H 0.961 0.020 1 196 31 35 LEU C C 180.644 0.3 1 197 31 35 LEU CA C 57.903 0.3 1 198 31 35 LEU CB C 41.332 0.3 1 199 31 35 LEU CG C 27.274 0.3 1 200 31 35 LEU CD1 C 24.332 0.3 1 201 31 35 LEU CD2 C 23.708 0.3 1 202 31 35 LEU N N 123.022 0.3 1 203 32 36 ALA H H 7.984 0.020 1 204 32 36 ALA HA H 3.812 0.020 1 205 32 36 ALA HB H 1.029 0.020 1 206 32 36 ALA C C 179.383 0.3 1 207 32 36 ALA CA C 56.120 0.3 1 208 32 36 ALA CB C 20.011 0.3 1 209 32 36 ALA N N 124.174 0.3 1 210 33 37 VAL H H 8.000 0.020 1 211 33 37 VAL HA H 4.120 0.020 1 212 33 37 VAL HG1 H 0.696 0.020 1 213 33 37 VAL HG2 H 0.515 0.020 1 214 33 37 VAL C C 177.650 0.3 1 215 33 37 VAL CA C 67.938 0.3 1 216 33 37 VAL CB C 31.405 0.3 1 217 33 37 VAL CG1 C 22.123 0.3 1 218 33 37 VAL CG2 C 21.744 0.3 1 219 33 37 VAL N N 117.729 0.3 1 220 34 38 GLU H H 8.411 0.020 1 221 34 38 GLU HA H 4.134 0.020 1 222 34 38 GLU C C 179.993 0.3 1 223 34 38 GLU CA C 60.316 0.3 1 224 34 38 GLU CB C 30.213 0.3 1 225 34 38 GLU CG C 36.838 0.3 1 226 34 38 GLU N N 117.914 0.3 1 227 35 39 THR H H 8.505 0.020 1 228 35 39 THR HA H 4.348 0.020 1 229 35 39 THR HG2 H 1.209 0.020 1 230 35 39 THR C C 176.563 0.3 1 231 35 39 THR CA C 67.274 0.3 1 232 35 39 THR CB C 68.684 0.3 1 233 35 39 THR CG2 C 21.196 0.3 1 234 35 39 THR N N 117.299 0.3 1 235 36 40 ALA H H 8.394 0.020 1 236 36 40 ALA HA H 4.378 0.020 1 237 36 40 ALA C C 179.822 0.3 1 238 36 40 ALA CA C 56.175 0.3 1 239 36 40 ALA CB C 18.523 0.3 1 240 36 40 ALA N N 124.840 0.3 1 241 37 41 LEU H H 8.542 0.020 1 242 37 41 LEU HA H 4.171 0.020 1 243 37 41 LEU C C 181.735 0.3 1 244 37 41 LEU CA C 58.189 0.3 1 245 37 41 LEU CB C 41.086 0.3 1 246 37 41 LEU N N 115.635 0.3 1 247 38 42 SER H H 8.335 0.020 1 248 38 42 SER HA H 4.376 0.020 1 249 38 42 SER C C 175.459 0.3 1 250 38 42 SER CA C 61.565 0.3 1 251 38 42 SER CB C 63.359 0.3 1 252 38 42 SER N N 116.307 0.3 1 253 39 43 LYS H H 7.551 0.020 1 254 39 43 LYS HA H 4.451 0.020 1 255 39 43 LYS HB2 H 2.064 0.020 2 256 39 43 LYS HB3 H 1.917 0.020 2 257 39 43 LYS HD2 H 1.637 0.020 1 258 39 43 LYS C C 177.017 0.3 1 259 39 43 LYS CA C 56.553 0.3 1 260 39 43 LYS CB C 32.844 0.3 1 261 39 43 LYS CG C 25.093 0.3 1 262 39 43 LYS CD C 29.024 0.3 1 263 39 43 LYS N N 119.943 0.3 1 264 40 44 GLY H H 7.949 0.020 1 265 40 44 GLY HA2 H 4.171 0.020 2 266 40 44 GLY HA3 H 3.910 0.020 2 267 40 44 GLY C C 174.601 0.3 1 268 40 44 GLY CA C 45.793 0.3 1 269 40 44 GLY N N 107.239 0.3 1 270 41 45 GLU H H 7.894 0.020 1 271 41 45 GLU HA H 4.630 0.020 1 272 41 45 GLU C C 174.678 0.3 1 273 41 45 GLU CA C 55.304 0.3 1 274 41 45 GLU CB C 30.982 0.3 1 275 41 45 GLU CG C 35.789 0.3 1 276 41 45 GLU N N 120.563 0.3 1 277 42 46 SER H H 8.211 0.020 1 278 42 46 SER HA H 4.887 0.020 1 279 42 46 SER HB2 H 3.920 0.020 1 280 42 46 SER C C 173.915 0.3 1 281 42 46 SER CA C 57.305 0.3 1 282 42 46 SER CB C 65.642 0.3 1 283 42 46 SER N N 113.330 0.3 1 284 43 47 VAL H H 8.835 0.020 1 285 43 47 VAL HA H 4.230 0.020 1 286 43 47 VAL HB H 1.902 0.020 1 287 43 47 VAL C C 174.023 0.3 1 288 43 47 VAL CA C 61.723 0.3 1 289 43 47 VAL CB C 34.976 0.3 1 290 43 47 VAL CG1 C 20.979 0.3 1 291 43 47 VAL CG2 C 18.876 0.3 1 292 43 47 VAL N N 120.080 0.3 1 293 44 48 GLU H H 8.947 0.020 1 294 44 48 GLU HA H 4.216 0.020 1 295 44 48 GLU HB2 H 2.047 0.020 1 296 44 48 GLU C C 174.478 0.3 1 297 44 48 GLU CA C 55.805 0.3 1 298 44 48 GLU CB C 31.820 0.3 1 299 44 48 GLU CG C 36.703 0.3 1 300 44 48 GLU N N 128.684 0.3 1 301 45 49 LEU H H 8.797 0.020 1 302 45 49 LEU HA H 4.333 0.020 1 303 45 49 LEU HB2 H 1.592 0.020 1 304 45 49 LEU HB3 H 1.592 0.020 1 305 45 49 LEU C C 176.789 0.3 1 306 45 49 LEU CA C 53.123 0.3 1 307 45 49 LEU CB C 42.183 0.3 1 308 45 49 LEU N N 129.261 0.3 1 309 46 50 ILE H H 8.862 0.020 1 310 46 50 ILE HA H 3.934 0.020 1 311 46 50 ILE C C 177.765 0.3 1 312 46 50 ILE CA C 64.111 0.3 1 313 46 50 ILE CB C 42.329 0.3 1 314 46 50 ILE CG1 C 28.001 0.3 1 315 46 50 ILE CG2 C 17.241 0.3 1 316 46 50 ILE CD1 C 12.326 0.3 1 317 46 50 ILE N N 126.021 0.3 1 318 47 51 GLY H H 9.039 0.020 1 319 47 51 GLY HA2 H 3.992 0.020 1 320 47 51 GLY C C 173.717 0.3 1 321 47 51 GLY CA C 46.915 0.3 1 322 47 51 GLY N N 118.276 0.3 1 323 48 52 PHE H H 8.205 0.020 1 324 48 52 PHE HA H 4.401 0.020 1 325 48 52 PHE HB2 H 2.997 0.020 1 326 48 52 PHE C C 175.528 0.3 1 327 48 52 PHE CA C 60.639 0.3 1 328 48 52 PHE CB C 40.533 0.3 1 329 48 52 PHE N N 123.265 0.3 1 330 49 53 GLY H H 8.527 0.020 1 331 49 53 GLY HA2 H 3.910 0.020 1 332 49 53 GLY C C 170.411 0.3 1 333 49 53 GLY CA C 45.788 0.3 1 334 49 53 GLY N N 105.054 0.3 1 335 50 54 LYS H H 7.658 0.020 1 336 50 54 LYS HA H 4.109 0.020 1 337 50 54 LYS C C 175.555 0.3 1 338 50 54 LYS CA C 53.802 0.3 1 339 50 54 LYS CB C 37.553 0.3 1 340 50 54 LYS N N 118.688 0.3 1 341 51 55 PHE H H 9.407 0.020 1 342 51 55 PHE HA H 4.605 0.020 1 343 51 55 PHE HB2 H 3.140 0.020 1 344 51 55 PHE C C 174.522 0.3 1 345 51 55 PHE CA C 57.059 0.3 1 346 51 55 PHE CB C 41.912 0.3 1 347 51 55 PHE N N 124.160 0.3 1 348 52 56 GLU H H 9.250 0.020 1 349 52 56 GLU HA H 4.171 0.020 1 350 52 56 GLU HB2 H 2.236 0.020 1 351 52 56 GLU C C 174.069 0.3 1 352 52 56 GLU CA C 54.674 0.3 1 353 52 56 GLU CB C 33.689 0.3 1 354 52 56 GLU CG C 34.803 0.3 1 355 52 56 GLU N N 120.101 0.3 1 356 53 57 THR H H 8.334 0.020 1 357 53 57 THR HA H 4.362 0.020 1 358 53 57 THR HB H 3.950 0.020 1 359 53 57 THR HG1 H 5.164 0.020 1 360 53 57 THR HG2 H 1.209 0.020 1 361 53 57 THR C C 174.006 0.3 1 362 53 57 THR CA C 60.564 0.3 1 363 53 57 THR CB C 70.927 0.3 1 364 53 57 THR CG2 C 23.447 0.3 1 365 53 57 THR N N 110.771 0.3 1 366 54 58 ALA H H 8.876 0.020 1 367 54 58 ALA HA H 4.303 0.020 1 368 54 58 ALA HB H 1.342 0.020 1 369 54 58 ALA C C 176.117 0.3 1 370 54 58 ALA CA C 50.971 0.3 1 371 54 58 ALA CB C 22.462 0.3 1 372 54 58 ALA N N 124.855 0.3 1 373 55 59 GLU H H 8.539 0.020 1 374 55 59 GLU HA H 4.251 0.020 1 375 55 59 GLU HB2 H 1.962 0.020 1 376 55 59 GLU HG2 H 2.244 0.020 1 377 55 59 GLU C C 176.365 0.3 1 378 55 59 GLU CA C 56.187 0.3 1 379 55 59 GLU CB C 31.090 0.3 1 380 55 59 GLU CG C 36.521 0.3 1 381 55 59 GLU N N 120.364 0.3 1 382 56 60 GLN H H 8.951 0.020 1 383 56 60 GLN HA H 4.495 0.020 1 384 56 60 GLN HB2 H 2.089 0.020 2 385 56 60 GLN HB3 H 2.011 0.020 2 386 56 60 GLN HG2 H 2.354 0.020 2 387 56 60 GLN HG3 H 2.271 0.020 2 388 56 60 GLN C C 175.462 0.3 1 389 56 60 GLN CA C 55.314 0.3 1 390 56 60 GLN CB C 30.794 0.3 1 391 56 60 GLN CG C 33.869 0.3 1 392 56 60 GLN N N 125.159 0.3 1 393 57 61 LYS H H 8.570 0.020 1 394 57 61 LYS HA H 4.333 0.020 1 395 57 61 LYS HB2 H 1.865 0.020 2 396 57 61 LYS HB3 H 1.751 0.020 2 397 57 61 LYS HG2 H 1.472 0.020 1 398 57 61 LYS HE2 H 3.000 0.020 1 399 57 61 LYS C C 177.753 0.3 1 400 57 61 LYS CA C 56.195 0.3 1 401 57 61 LYS CB C 33.007 0.3 1 402 57 61 LYS CG C 24.453 0.3 1 403 57 61 LYS CD C 28.567 0.3 1 404 57 61 LYS CE C 42.225 0.3 1 405 57 61 LYS N N 125.568 0.3 1 406 58 62 GLY H H 8.931 0.020 1 407 58 62 GLY HA2 H 3.981 0.020 2 408 58 62 GLY HA3 H 3.806 0.020 2 409 58 62 GLY C C 173.869 0.3 1 410 58 62 GLY CA C 45.410 0.3 1 411 58 62 GLY N N 111.237 0.3 1 412 59 63 LYS H H 8.248 0.020 1 413 59 63 LYS HA H 4.325 0.020 1 414 59 63 LYS HB2 H 1.858 0.020 2 415 59 63 LYS HB3 H 1.715 0.020 2 416 59 63 LYS HG2 H 1.421 0.020 1 417 59 63 LYS HE2 H 3.002 0.020 1 418 59 63 LYS C C 176.369 0.3 1 419 59 63 LYS CA C 56.063 0.3 1 420 59 63 LYS CB C 33.140 0.3 1 421 59 63 LYS CG C 24.362 0.3 1 422 59 63 LYS CD C 29.115 0.3 1 423 59 63 LYS CE C 42.197 0.3 1 424 59 63 LYS N N 120.602 0.3 1 425 60 64 GLU H H 8.470 0.020 1 426 60 64 GLU HA H 4.518 0.020 1 427 60 64 GLU HB2 H 2.075 0.020 2 428 60 64 GLU HB3 H 1.967 0.020 2 429 60 64 GLU HG3 H 2.271 0.020 1 430 60 64 GLU C C 176.719 0.3 1 431 60 64 GLU CA C 56.436 0.3 1 432 60 64 GLU CB C 30.858 0.3 1 433 60 64 GLU CG C 36.409 0.3 1 434 60 64 GLU N N 121.608 0.3 1 435 61 65 GLY H H 8.265 0.020 1 436 61 65 GLY HA2 H 3.969 0.020 2 437 61 65 GLY HA3 H 3.754 0.020 2 438 61 65 GLY C C 173.077 0.3 1 439 61 65 GLY CA C 45.145 0.3 1 440 61 65 GLY N N 110.361 0.3 1 441 62 66 LYS H H 8.157 0.020 1 442 62 66 LYS HA H 4.378 0.020 1 443 62 66 LYS HB2 H 1.806 0.020 2 444 62 66 LYS HB3 H 1.709 0.020 2 445 62 66 LYS HG2 H 1.386 0.020 1 446 62 66 LYS HE2 H 3.001 0.020 1 447 62 66 LYS C C 176.790 0.3 1 448 62 66 LYS CA C 55.933 0.3 1 449 62 66 LYS CB C 33.448 0.3 1 450 62 66 LYS CG C 24.676 0.3 1 451 62 66 LYS CD C 29.043 0.3 1 452 62 66 LYS CE C 42.253 0.3 1 453 62 66 LYS N N 120.112 0.3 1 454 63 67 VAL H H 8.408 0.020 1 455 63 67 VAL HA H 4.388 0.020 1 456 63 67 VAL HB H 2.058 0.020 1 457 63 67 VAL HG1 H 0.962 0.020 1 458 63 67 VAL C C 174.706 0.3 1 459 63 67 VAL CA C 60.309 0.3 1 460 63 67 VAL N N 124.298 0.3 1 461 64 68 PRO CA C 64.070 0.3 1 462 64 68 PRO CB C 31.854 0.3 1 463 64 68 PRO CG C 27.539 0.3 1 464 64 68 PRO CD C 51.367 0.3 1 465 65 69 GLY H H 8.610 0.020 1 466 65 69 GLY HA2 H 3.980 0.020 1 467 65 69 GLY C C 174.380 0.3 1 468 65 69 GLY CA C 45.662 0.3 1 469 65 69 GLY N N 110.718 0.3 1 470 66 70 SER H H 8.077 0.020 1 471 66 70 SER HA H 4.454 0.020 1 472 66 70 SER HB2 H 3.934 0.020 2 473 66 70 SER HB3 H 3.877 0.020 2 474 66 70 SER C C 174.053 0.3 1 475 66 70 SER CA C 57.934 0.3 1 476 66 70 SER CB C 64.732 0.3 1 477 66 70 SER N N 114.831 0.3 1 478 67 71 ASP H H 8.423 0.020 1 479 67 71 ASP HA H 4.623 0.020 1 480 67 71 ASP HB2 H 2.707 0.020 1 481 67 71 ASP C C 176.564 0.3 1 482 67 71 ASP CA C 54.304 0.3 1 483 67 71 ASP CB C 41.078 0.3 1 484 67 71 ASP N N 121.257 0.3 1 485 68 72 LYS H H 8.173 0.020 1 486 68 72 LYS HA H 4.346 0.020 1 487 68 72 LYS HB2 H 1.816 0.020 2 488 68 72 LYS HB3 H 1.687 0.020 2 489 68 72 LYS HG2 H 1.396 0.020 1 490 68 72 LYS HE2 H 3.011 0.020 1 491 68 72 LYS C C 176.534 0.3 1 492 68 72 LYS CA C 56.558 0.3 1 493 68 72 LYS CB C 32.743 0.3 1 494 68 72 LYS CG C 24.608 0.3 1 495 68 72 LYS CD C 28.909 0.3 1 496 68 72 LYS CE C 42.244 0.3 1 497 68 72 LYS N N 120.687 0.3 1 498 69 73 THR H H 8.139 0.020 1 499 69 73 THR HA H 4.569 0.020 1 500 69 73 THR HB H 4.282 0.020 1 501 69 73 THR HG2 H 1.149 0.020 1 502 69 73 THR C C 174.366 0.3 1 503 69 73 THR CA C 61.820 0.3 1 504 69 73 THR CB C 70.245 0.3 1 505 69 73 THR CG2 C 21.824 0.3 1 506 69 73 THR N N 114.117 0.3 1 507 70 74 TYR H H 8.300 0.020 1 508 70 74 TYR HA H 4.303 0.020 1 509 70 74 TYR HB2 H 3.058 0.020 2 510 70 74 TYR HB3 H 2.973 0.020 2 511 70 74 TYR C C 174.740 0.3 1 512 70 74 TYR CA C 57.430 0.3 1 513 70 74 TYR CB C 39.593 0.3 1 514 70 74 TYR N N 121.605 0.3 1 515 71 75 LYS H H 8.279 0.020 1 516 71 75 LYS HA H 4.391 0.020 1 517 71 75 LYS HB2 H 1.809 0.020 2 518 71 75 LYS HB3 H 1.682 0.020 2 519 71 75 LYS HG2 H 1.364 0.020 1 520 71 75 LYS HE2 H 2.993 0.020 1 521 71 75 LYS C C 176.549 0.3 1 522 71 75 LYS CA C 56.040 0.3 1 523 71 75 LYS CB C 33.871 0.3 1 524 71 75 LYS CG C 24.582 0.3 1 525 71 75 LYS CD C 29.085 0.3 1 526 71 75 LYS N N 122.716 0.3 1 527 72 76 THR H H 8.329 0.020 1 528 72 76 THR HA H 4.435 0.020 1 529 72 76 THR HB H 4.317 0.020 1 530 72 76 THR HG2 H 1.245 0.020 1 531 72 76 THR C C 174.364 0.3 1 532 72 76 THR CA C 61.617 0.3 1 533 72 76 THR CB C 70.205 0.3 1 534 72 76 THR CG2 C 22.156 0.3 1 535 72 76 THR N N 116.397 0.3 1 536 73 77 GLU H H 8.473 0.020 1 537 73 77 GLU HA H 4.282 0.020 1 538 73 77 GLU HB2 H 2.069 0.020 2 539 73 77 GLU HB3 H 1.962 0.020 2 540 73 77 GLU HG3 H 2.271 0.020 1 541 73 77 GLU C C 176.223 0.3 1 542 73 77 GLU CA C 57.112 0.3 1 543 73 77 GLU CB C 31.987 0.3 1 544 73 77 GLU N N 121.577 0.3 1 545 74 78 ASP H H 8.516 0.020 1 546 74 78 ASP HA H 4.516 0.020 1 547 74 78 ASP C C 176.676 0.3 1 548 74 78 ASP CA C 56.554 0.3 1 549 74 78 ASP CB C 32.120 0.3 1 550 74 78 ASP N N 121.460 0.3 1 551 75 79 LYS H H 8.272 0.020 1 552 75 79 LYS HA H 4.286 0.020 1 553 75 79 LYS HB2 H 2.339 0.020 2 554 75 79 LYS HB3 H 2.233 0.020 2 555 75 79 LYS HG2 H 1.967 0.020 1 556 75 79 LYS HE2 H 3.180 0.020 1 557 75 79 LYS C C 176.563 0.3 1 558 75 79 LYS CA C 56.233 0.3 1 559 75 79 LYS CB C 32.631 0.3 1 560 75 79 LYS CG C 24.851 0.3 1 561 75 79 LYS CD C 28.883 0.3 1 562 75 79 LYS N N 121.483 0.3 1 563 76 80 ARG H H 8.098 0.020 1 564 76 80 ARG HA H 4.280 0.020 1 565 76 80 ARG HB2 H 1.801 0.020 2 566 76 80 ARG HB3 H 1.642 0.020 2 567 76 80 ARG HD2 H 3.183 0.020 1 568 76 80 ARG C C 175.301 0.3 1 569 76 80 ARG CA C 56.681 0.3 1 570 76 80 ARG CB C 30.778 0.3 1 571 76 80 ARG CG C 27.001 0.3 1 572 76 80 ARG N N 121.805 0.3 1 573 77 81 VAL H H 7.808 0.020 1 574 77 81 VAL HA H 4.264 0.020 1 575 77 81 VAL HB H 2.032 0.020 1 576 77 81 VAL HG1 H 0.912 0.020 1 577 77 81 VAL C C 174.749 0.3 1 578 77 81 VAL CA C 59.188 0.3 1 579 77 81 VAL N N 119.411 0.3 1 580 78 82 PRO CA C 61.705 0.3 1 581 78 82 PRO CB C 32.547 0.3 1 582 78 82 PRO CG C 27.461 0.3 1 583 78 82 PRO CD C 50.589 0.3 1 584 79 83 LYS H H 9.139 0.020 1 585 79 83 LYS HA H 4.239 0.020 1 586 79 83 LYS HB2 H 1.698 0.020 1 587 79 83 LYS HG2 H 1.364 0.020 1 588 79 83 LYS C C 174.084 0.3 1 589 79 83 LYS CA C 55.433 0.3 1 590 79 83 LYS CB C 36.730 0.3 1 591 79 83 LYS N N 119.910 0.3 1 592 80 84 PHE H H 8.640 0.020 1 593 80 84 PHE HA H 4.686 0.020 1 594 80 84 PHE C C 174.156 0.3 1 595 80 84 PHE CA C 55.205 0.3 1 596 80 84 PHE CB C 43.361 0.3 1 597 80 84 PHE N N 121.357 0.3 1 598 81 85 LYS H H 8.542 0.020 1 599 81 85 LYS HA H 4.557 0.020 1 600 81 85 LYS HB2 H 1.587 0.020 1 601 81 85 LYS HG2 H 1.265 0.020 1 602 81 85 LYS C C 173.526 0.3 1 603 81 85 LYS CA C 51.798 0.3 1 604 81 85 LYS N N 129.322 0.3 1 605 82 86 PRO CA C 62.921 0.3 1 606 82 86 PRO CB C 33.309 0.3 1 607 83 87 GLY H H 8.183 0.020 1 608 83 87 GLY HA2 H 4.474 0.020 1 609 83 87 GLY C C 174.300 0.3 1 610 83 87 GLY CA C 43.511 0.3 1 611 83 87 GLY N N 111.669 0.3 1 612 84 88 LYS H H 8.500 0.020 1 613 84 88 LYS HA H 4.367 0.020 1 614 84 88 LYS HB2 H 3.882 0.020 1 615 84 88 LYS HB3 H 3.882 0.020 1 616 84 88 LYS C C 179.162 0.3 1 617 84 88 LYS CA C 60.446 0.3 1 618 84 88 LYS CB C 33.382 0.3 1 619 84 88 LYS CG C 24.747 0.3 1 620 84 88 LYS CD C 29.861 0.3 1 621 84 88 LYS N N 117.650 0.3 1 622 85 89 THR H H 8.528 0.020 1 623 85 89 THR C C 176.139 0.3 1 624 85 89 THR CA C 66.081 0.3 1 625 85 89 THR CB C 68.084 0.3 1 626 85 89 THR CG2 C 22.821 0.3 1 627 85 89 THR N N 116.549 0.3 1 628 86 90 LEU H H 7.373 0.020 1 629 86 90 LEU HA H 4.378 0.020 1 630 86 90 LEU C C 178.292 0.3 1 631 86 90 LEU CA C 58.706 0.3 1 632 86 90 LEU CB C 32.512 0.3 1 633 86 90 LEU N N 122.607 0.3 1 634 87 91 LYS H H 8.214 0.020 1 635 87 91 LYS HA H 4.260 0.020 1 636 87 91 LYS HB2 H 1.235 0.020 1 637 87 91 LYS HB3 H 1.235 0.020 1 638 87 91 LYS C C 178.840 0.3 1 639 87 91 LYS CA C 60.949 0.3 1 640 87 91 LYS CB C 32.917 0.3 1 641 87 91 LYS CD C 29.330 0.3 1 642 87 91 LYS N N 114.736 0.3 1 643 88 92 GLN H H 7.988 0.020 1 644 88 92 GLN HA H 4.112 0.020 1 645 88 92 GLN HB2 H 2.063 0.020 1 646 88 92 GLN C C 178.221 0.3 1 647 88 92 GLN CA C 59.398 0.3 1 648 88 92 GLN CB C 28.305 0.3 1 649 88 92 GLN CG C 33.885 0.3 1 650 88 92 GLN N N 119.756 0.3 1 651 89 93 LYS H H 8.369 0.020 1 652 89 93 LYS HA H 4.318 0.020 1 653 89 93 LYS HB2 H 1.816 0.020 1 654 89 93 LYS HG2 H 1.440 0.020 1 655 89 93 LYS HD2 H 1.698 0.020 1 656 89 93 LYS C C 179.596 0.3 1 657 89 93 LYS CA C 58.939 0.3 1 658 89 93 LYS CB C 32.511 0.3 1 659 89 93 LYS CG C 25.477 0.3 1 660 89 93 LYS N N 118.185 0.3 1 661 90 94 VAL H H 7.794 0.020 1 662 90 94 VAL HA H 4.112 0.020 1 663 90 94 VAL HB H 2.093 0.020 1 664 90 94 VAL HG1 H 0.966 0.020 1 665 90 94 VAL C C 177.569 0.3 1 666 90 94 VAL CA C 65.926 0.3 1 667 90 94 VAL CB C 32.909 0.3 1 668 90 94 VAL CG1 C 21.751 0.3 1 669 90 94 VAL N N 116.478 0.3 1 670 91 95 GLU H H 8.259 0.020 1 671 91 95 GLU HA H 4.318 0.020 1 672 91 95 GLU HB2 H 1.835 0.020 2 673 91 95 GLU HB3 H 1.717 0.020 2 674 91 95 GLU HG2 H 2.279 0.020 1 675 91 95 GLU C C 178.561 0.3 1 676 91 95 GLU CA C 59.181 0.3 1 677 91 95 GLU CB C 30.053 0.3 1 678 91 95 GLU CG C 36.629 0.3 1 679 91 95 GLU N N 120.805 0.3 1 680 92 96 GLU H H 8.168 0.020 1 681 92 96 GLU HA H 4.274 0.020 1 682 92 96 GLU HB2 H 2.083 0.020 2 683 92 96 GLU HB3 H 1.979 0.020 2 684 92 96 GLU HG2 H 2.290 0.020 1 685 92 96 GLU C C 177.796 0.3 1 686 92 96 GLU CA C 57.650 0.3 1 687 92 96 GLU CB C 30.186 0.3 1 688 92 96 GLU CG C 36.695 0.3 1 689 92 96 GLU N N 117.196 0.3 1 690 93 97 GLY H H 7.866 0.020 1 691 93 97 GLY HA2 H 3.961 0.020 1 692 93 97 GLY HA3 H 3.961 0.020 1 693 93 97 GLY C C 173.346 0.3 1 694 93 97 GLY CA C 46.059 0.3 1 695 93 97 GLY N N 108.062 0.3 1 696 94 98 LYS H H 7.662 0.020 1 697 94 98 LYS HA H 4.200 0.020 1 698 94 98 LYS HB2 H 1.858 0.020 2 699 94 98 LYS HB3 H 1.696 0.020 2 700 94 98 LYS HG2 H 1.396 0.020 1 701 94 98 LYS HE2 H 3.011 0.020 1 702 94 98 LYS C C 181.537 0.3 1 703 94 98 LYS CA C 57.707 0.3 1 704 94 98 LYS CB C 33.573 0.3 1 705 94 98 LYS N N 124.784 0.3 1 stop_ save_