data_26971 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of Lc-LTP2 in complex with DHPC ; _BMRB_accession_number 26971 _BMRB_flat_file_name bmr26971.str _Entry_type original _Submission_date 2016-12-14 _Accession_date 2016-12-14 _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 Mineev Konstantin S. . 2 Zakhar Shenkarev O. . 3 Alexander Arseniev S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 503 "13C chemical shifts" 362 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26970 'Lc-LTP2 in complex with DMPG' 34036 'Spatial structure of the lentil lipid transfer protein in complex with anionic lysolipid LPPG' stop_ _Original_release_date 2016-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ligand Binding Properties of the Lentil Lipid Transfer Protein: Molecular Insight into the Possible Mechanism of Lipid Uptake ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28266846 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Melnikova Daria N. . 3 Finkina Ekaterina I. . 4 Sukhanov Stanislav V. . 5 Boldyrev Ivan A. . 6 Gizatullina Albina K. . 7 Mineev Konstantin S. . 8 Arseniev Alexander S. . 9 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 12 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1785 _Page_last 1796 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name lc-ltp2/DHPC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ltp2 $Ltp2 DHPC $entity_HXG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Lc-LTP2 in complex with DHPC' save_ ######################## # Monomeric polymers # ######################## save_Ltp2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ltp2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Lipid tramsfer protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; AISCGAVTSDLSPCLTYLTG GPGPSPQCCGGVKKLLAAAN TTPDRQAACNCLKSAAGSIT KLNTNNAAALPGKCGVNIPY KISTTTNCNTVKF ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ILE 3 SER 4 CYS 5 GLY 6 ALA 7 VAL 8 THR 9 SER 10 ASP 11 LEU 12 SER 13 PRO 14 CYS 15 LEU 16 THR 17 TYR 18 LEU 19 THR 20 GLY 21 GLY 22 PRO 23 GLY 24 PRO 25 SER 26 PRO 27 GLN 28 CYS 29 CYS 30 GLY 31 GLY 32 VAL 33 LYS 34 LYS 35 LEU 36 LEU 37 ALA 38 ALA 39 ALA 40 ASN 41 THR 42 THR 43 PRO 44 ASP 45 ARG 46 GLN 47 ALA 48 ALA 49 CYS 50 ASN 51 CYS 52 LEU 53 LYS 54 SER 55 ALA 56 ALA 57 GLY 58 SER 59 ILE 60 THR 61 LYS 62 LEU 63 ASN 64 THR 65 ASN 66 ASN 67 ALA 68 ALA 69 ALA 70 LEU 71 PRO 72 GLY 73 LYS 74 CYS 75 GLY 76 VAL 77 ASN 78 ILE 79 PRO 80 TYR 81 LYS 82 ILE 83 SER 84 THR 85 THR 86 THR 87 ASN 88 CYS 89 ASN 90 THR 91 VAL 92 LYS 93 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP A0AT29 . . . . . . stop_ save_ ############# # Ligands # ############# save_HXG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1,2-dihexanoyl-sn-glycero-3-phosphocholine _BMRB_code HXG _PDB_code HXG _Molecular_mass 454.515 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAA CAA C . 0 . ? CAJ CAJ C . 0 . ? CAL CAL C . 0 . ? CAN CAN C . 0 . ? CAQ CAQ C . 0 . ? CAZ CAZ C . 0 . ? OAF OAF O . 0 . ? OAV OAV O . 0 . ? CAT CAT C . 0 . ? CBB CBB C . 0 . ? OAY OAY O . 0 . ? CBA CBA C . 0 . ? OAG OAG O . 0 . ? CAR CAR C . 0 . ? CAO CAO C . 0 . ? CAM CAM C . 0 . ? CAK CAK C . 0 . ? CAB CAB C . 0 . ? CAU CAU C . 0 . ? OAX OAX O . 0 . ? PBD PBD P . 0 . ? OAI OAI O . 0 . ? OAH OAH O . 0 . ? OAW OAW O . 0 . ? CAP CAP C . 0 . ? CAS CAS C . 0 . ? NBC NBC N . 1 . ? CAD CAD C . 0 . ? CAE CAE C . 0 . ? CAC CAC C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OAF CAZ ? ? SING CAN CAL ? ? SING CAN CAQ ? ? SING CAZ OAV ? ? SING CAZ CAQ ? ? SING CAL CAJ ? ? SING CAS CAP ? ? SING CAS NBC ? ? SING CAC NBC ? ? SING CAA CAJ ? ? SING OAV CAT ? ? SING CAP OAW ? ? SING NBC CAD ? ? SING NBC CAE ? ? SING OAW PBD ? ? SING CAT CBB ? ? SING OAX PBD ? ? SING OAX CAU ? ? SING CBB CAU ? ? SING CBB OAY ? ? DOUB PBD OAI ? ? SING PBD OAH ? ? SING OAY CBA ? ? DOUB CBA OAG ? ? SING CBA CAR ? ? SING CAR CAO ? ? SING CAM CAO ? ? SING CAM CAK ? ? SING CAB CAK ? ? SING CAA H1 ? ? SING CAA H2 ? ? SING CAA H3 ? ? SING CAJ H4 ? ? SING CAJ H5 ? ? SING CAL H6 ? ? SING CAL H7 ? ? SING CAN H8 ? ? SING CAN H9 ? ? SING CAQ H10 ? ? SING CAQ H11 ? ? SING CAT H12 ? ? SING CAT H13 ? ? SING CBB H14 ? ? SING CAR H15 ? ? SING CAR H16 ? ? SING CAO H17 ? ? SING CAO H18 ? ? SING CAM H19 ? ? SING CAM H20 ? ? SING CAK H21 ? ? SING CAK H22 ? ? SING CAB H23 ? ? SING CAB H24 ? ? SING CAB H25 ? ? SING CAU H26 ? ? SING CAU H27 ? ? SING OAH H28 ? ? SING CAP H29 ? ? SING CAP H30 ? ? SING CAS H31 ? ? SING CAS H32 ? ? SING CAD H33 ? ? SING CAD H34 ? ? SING CAD H35 ? ? SING CAE H36 ? ? SING CAE H37 ? ? SING CAE H38 ? ? SING CAC H39 ? ? SING CAC H40 ? ? SING CAC H41 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ltp2 lentil 3864 Eukaryota Viridiplantae lens culinaris stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ltp2 'recombinant technology' . Escherichia coli . BL21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ltp2 1 mM '[U-100% 13C; U-100% 15N]' DMPC 10 mM 'natural abundance' DHPC 15 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.9.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 10 . mM pH 5.7 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ltp2 _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 1 1 ALA HA H 4.258 0.020 1 2 1 1 ALA HB H 1.481 0.020 1 3 1 1 ALA C C 173.005 0.400 1 4 1 1 ALA CA C 50.961 0.400 1 5 1 1 ALA CB C 18.933 0.400 1 6 2 2 ILE H H 8.554 0.020 1 7 2 2 ILE HA H 4.300 0.020 1 8 2 2 ILE HB H 1.820 0.020 1 9 2 2 ILE HG12 H 1.315 0.020 2 10 2 2 ILE HG13 H 1.571 0.020 2 11 2 2 ILE HG2 H 0.784 0.020 1 12 2 2 ILE HD1 H 0.752 0.020 1 13 2 2 ILE C C 172.670 0.400 1 14 2 2 ILE CA C 59.326 0.400 1 15 2 2 ILE CB C 38.609 0.400 1 16 2 2 ILE CG1 C 26.821 0.400 1 17 2 2 ILE CG2 C 16.410 0.400 1 18 2 2 ILE CD1 C 11.878 0.400 1 19 2 2 ILE N N 121.048 0.400 1 20 3 3 SER H H 8.169 0.020 1 21 3 3 SER HA H 4.761 0.020 1 22 3 3 SER HB2 H 3.966 0.020 2 23 3 3 SER HB3 H 4.182 0.020 2 24 3 3 SER HG H 4.754 0.020 1 25 3 3 SER CA C 55.357 0.400 1 26 3 3 SER CB C 64.618 0.400 1 27 3 3 SER N N 120.019 0.400 1 28 4 4 CYS H H 9.383 0.020 1 29 4 4 CYS HA H 4.670 0.020 1 30 4 4 CYS HB2 H 3.371 0.020 2 31 4 4 CYS HB3 H 2.933 0.020 2 32 4 4 CYS C C 177.205 0.400 1 33 4 4 CYS CA C 54.414 0.400 1 34 4 4 CYS CB C 31.973 0.400 1 35 4 4 CYS N N 121.676 0.400 1 36 5 5 GLY H H 8.854 0.020 1 37 5 5 GLY HA2 H 3.851 0.020 2 38 5 5 GLY HA3 H 3.851 0.020 2 39 5 5 GLY C C 175.290 0.400 1 40 5 5 GLY CA C 46.390 0.400 1 41 5 5 GLY N N 110.458 0.400 1 42 6 6 ALA H H 7.583 0.020 1 43 6 6 ALA HA H 4.227 0.020 1 44 6 6 ALA HB H 1.541 0.020 1 45 6 6 ALA C C 178.557 0.400 1 46 6 6 ALA CA C 54.083 0.400 1 47 6 6 ALA CB C 17.701 0.400 1 48 6 6 ALA N N 125.246 0.400 1 49 7 7 VAL H H 7.589 0.020 1 50 7 7 VAL HA H 3.666 0.020 1 51 7 7 VAL HB H 2.356 0.020 1 52 7 7 VAL HG1 H 1.088 0.020 2 53 7 7 VAL HG2 H 0.884 0.020 2 54 7 7 VAL C C 176.762 0.400 1 55 7 7 VAL CA C 65.652 0.400 1 56 7 7 VAL CB C 31.060 0.400 1 57 7 7 VAL CG1 C 21.925 0.400 2 58 7 7 VAL CG2 C 20.728 0.400 2 59 7 7 VAL N N 117.362 0.400 1 60 8 8 THR H H 8.361 0.020 1 61 8 8 THR HA H 3.724 0.020 1 62 8 8 THR HB H 4.239 0.020 1 63 8 8 THR HG2 H 1.183 0.020 1 64 8 8 THR C C 176.714 0.400 1 65 8 8 THR CA C 65.782 0.400 1 66 8 8 THR CB C 67.538 0.400 1 67 8 8 THR CG2 C 21.278 0.400 1 68 8 8 THR N N 111.870 0.400 1 69 9 9 SER H H 7.935 0.020 1 70 9 9 SER HA H 4.261 0.020 1 71 9 9 SER HB2 H 3.974 0.020 2 72 9 9 SER HB3 H 4.024 0.020 2 73 9 9 SER C C 177.636 0.400 1 74 9 9 SER CA C 61.139 0.400 1 75 9 9 SER CB C 62.180 0.400 1 76 9 9 SER N N 117.097 0.400 1 77 10 10 ASP H H 8.348 0.020 1 78 10 10 ASP HA H 4.453 0.020 1 79 10 10 ASP HB2 H 3.072 0.020 2 80 10 10 ASP HB3 H 2.764 0.020 2 81 10 10 ASP C C 175.829 0.400 1 82 10 10 ASP CA C 55.656 0.400 1 83 10 10 ASP CB C 37.539 0.400 1 84 10 10 ASP N N 121.212 0.400 1 85 11 11 LEU H H 7.537 0.020 1 86 11 11 LEU HA H 4.456 0.020 1 87 11 11 LEU HB2 H 1.510 0.020 2 88 11 11 LEU HB3 H 1.654 0.020 2 89 11 11 LEU HG H 1.799 0.020 1 90 11 11 LEU HD1 H 0.740 0.020 2 91 11 11 LEU HD2 H 0.748 0.020 2 92 11 11 LEU C C 177.193 0.400 1 93 11 11 LEU CA C 53.560 0.400 1 94 11 11 LEU CB C 41.950 0.400 1 95 11 11 LEU CG C 26.573 0.400 1 96 11 11 LEU CD1 C 22.735 0.400 2 97 11 11 LEU CD2 C 25.094 0.400 2 98 11 11 LEU N N 113.471 0.400 1 99 12 12 SER H H 7.932 0.020 1 100 12 12 SER HA H 4.313 0.020 1 101 12 12 SER HB2 H 4.213 0.020 2 102 12 12 SER HB3 H 4.213 0.020 2 103 12 12 SER CA C 63.372 0.400 1 104 12 12 SER CB C 61.444 0.400 1 105 12 12 SER N N 119.612 0.400 1 106 13 13 PRO HA H 4.773 0.020 1 107 13 13 PRO HB2 H 2.494 0.020 2 108 13 13 PRO HB3 H 1.342 0.020 2 109 13 13 PRO HG2 H 1.995 0.020 2 110 13 13 PRO HG3 H 1.909 0.020 2 111 13 13 PRO HD2 H 3.962 0.020 2 112 13 13 PRO HD3 H 3.685 0.020 2 113 13 13 PRO C C 176.882 0.400 1 114 13 13 PRO CA C 64.234 0.400 1 115 13 13 PRO CB C 30.722 0.400 1 116 13 13 PRO CG C 27.645 0.400 1 117 13 13 PRO CD C 50.736 0.400 1 118 14 14 CYS H H 8.698 0.020 1 119 14 14 CYS HA H 4.877 0.020 1 120 14 14 CYS HB2 H 3.299 0.020 2 121 14 14 CYS HB3 H 3.257 0.020 2 122 14 14 CYS C C 174.943 0.400 1 123 14 14 CYS CA C 53.517 0.400 1 124 14 14 CYS CB C 41.260 0.400 1 125 14 14 CYS N N 113.815 0.400 1 126 15 15 LEU H H 8.070 0.020 1 127 15 15 LEU HA H 3.938 0.020 1 128 15 15 LEU HB3 H 1.886 0.020 2 129 15 15 LEU HG H 1.801 0.020 1 130 15 15 LEU HD1 H 0.928 0.020 2 131 15 15 LEU HD2 H 0.974 0.020 2 132 15 15 LEU C C 177.456 0.400 1 133 15 15 LEU CA C 59.404 0.400 1 134 15 15 LEU CB C 40.675 0.400 1 135 15 15 LEU CG C 26.386 0.400 1 136 15 15 LEU CD1 C 23.684 0.400 2 137 15 15 LEU CD2 C 23.388 0.400 2 138 15 15 LEU N N 123.290 0.400 1 139 16 16 THR H H 8.635 0.020 1 140 16 16 THR HA H 3.896 0.020 1 141 16 16 THR HB H 4.270 0.020 1 142 16 16 THR HG1 H 4.754 0.020 1 143 16 16 THR HG2 H 1.378 0.020 1 144 16 16 THR C C 175.925 0.400 1 145 16 16 THR CA C 65.709 0.400 1 146 16 16 THR CB C 67.758 0.400 1 147 16 16 THR CG2 C 21.380 0.400 1 148 16 16 THR N N 112.792 0.400 1 149 17 17 TYR H H 7.447 0.020 1 150 17 17 TYR HA H 4.413 0.020 1 151 17 17 TYR HB2 H 3.413 0.020 2 152 17 17 TYR HB3 H 2.987 0.020 2 153 17 17 TYR HD1 H 6.867 0.020 1 154 17 17 TYR HD2 H 6.867 0.020 1 155 17 17 TYR HE1 H 6.652 0.020 1 156 17 17 TYR HE2 H 6.652 0.020 1 157 17 17 TYR C C 178.354 0.400 1 158 17 17 TYR CA C 58.837 0.400 1 159 17 17 TYR CB C 38.692 0.400 1 160 17 17 TYR CD1 C 132.041 0.400 3 161 17 17 TYR CE1 C 118.457 0.400 3 162 17 17 TYR N N 123.053 0.400 1 163 18 18 LEU H H 8.840 0.020 1 164 18 18 LEU HA H 3.814 0.020 1 165 18 18 LEU HB2 H 2.004 0.020 2 166 18 18 LEU HB3 H 1.474 0.020 2 167 18 18 LEU HG H 1.910 0.020 1 168 18 18 LEU HD1 H 0.861 0.020 2 169 18 18 LEU HD2 H 0.756 0.020 2 170 18 18 LEU C C 175.494 0.400 1 171 18 18 LEU CA C 56.575 0.400 1 172 18 18 LEU CB C 41.042 0.400 1 173 18 18 LEU CG C 26.165 0.400 1 174 18 18 LEU CD1 C 21.617 0.400 2 175 18 18 LEU CD2 C 24.954 0.400 2 176 18 18 LEU N N 119.868 0.400 1 177 19 19 THR H H 7.596 0.020 1 178 19 19 THR HA H 4.806 0.020 1 179 19 19 THR HB H 4.597 0.020 1 180 19 19 THR HG2 H 1.113 0.020 1 181 19 19 THR C C 173.807 0.400 1 182 19 19 THR CA C 60.200 0.400 1 183 19 19 THR CB C 68.309 0.400 1 184 19 19 THR CG2 C 20.863 0.400 1 185 19 19 THR N N 105.451 0.400 1 186 20 20 GLY H H 7.636 0.020 1 187 20 20 GLY HA2 H 4.625 0.020 2 188 20 20 GLY HA3 H 3.463 0.020 2 189 20 20 GLY C C 173.663 0.400 1 190 20 20 GLY CA C 44.669 0.400 1 191 20 20 GLY N N 106.906 0.400 1 192 21 21 GLY H H 8.421 0.020 1 193 21 21 GLY HA2 H 4.438 0.020 2 194 21 21 GLY HA3 H 3.685 0.020 2 195 21 21 GLY CA C 43.669 0.400 1 196 21 21 GLY N N 110.677 0.400 1 197 22 22 PRO HA H 4.637 0.020 1 198 22 22 PRO HB2 H 2.363 0.020 2 199 22 22 PRO HB3 H 1.918 0.020 2 200 22 22 PRO HG2 H 2.004 0.020 2 201 22 22 PRO HG3 H 2.039 0.020 2 202 22 22 PRO HD2 H 3.630 0.020 2 203 22 22 PRO HD3 H 3.518 0.020 2 204 22 22 PRO C C 175.613 0.400 1 205 22 22 PRO CA C 62.048 0.400 1 206 22 22 PRO CB C 31.908 0.400 1 207 22 22 PRO CG C 26.554 0.400 1 208 22 22 PRO CD C 48.810 0.400 1 209 23 23 GLY H H 8.315 0.020 1 210 23 23 GLY HA2 H 4.438 0.020 2 211 23 23 GLY HA3 H 3.312 0.020 2 212 23 23 GLY CA C 43.078 0.400 1 213 23 23 GLY N N 106.431 0.400 1 214 24 24 PRO HA H 4.046 0.020 1 215 24 24 PRO HB2 H 1.728 0.020 2 216 24 24 PRO HB3 H 1.555 0.020 2 217 24 24 PRO HG2 H 1.650 0.020 2 218 24 24 PRO HG3 H 1.350 0.020 2 219 24 24 PRO HD2 H 3.352 0.020 2 220 24 24 PRO HD3 H 2.500 0.020 2 221 24 24 PRO C C 174.860 0.400 1 222 24 24 PRO CA C 60.577 0.400 1 223 24 24 PRO CB C 33.473 0.400 1 224 24 24 PRO CG C 24.121 0.400 1 225 24 24 PRO CD C 48.489 0.400 1 226 25 25 SER H H 8.791 0.020 1 227 25 25 SER HA H 4.740 0.020 1 228 25 25 SER HB2 H 4.516 0.020 2 229 25 25 SER HB3 H 4.127 0.020 2 230 25 25 SER HG H 6.045 0.020 1 231 25 25 SER CA C 55.523 0.400 1 232 25 25 SER CB C 62.365 0.400 1 233 25 25 SER N N 120.604 0.400 1 234 26 26 PRO HA H 4.320 0.020 1 235 26 26 PRO HB2 H 1.896 0.020 2 236 26 26 PRO HB3 H 2.402 0.020 2 237 26 26 PRO HG2 H 2.206 0.020 2 238 26 26 PRO HG3 H 2.053 0.020 2 239 26 26 PRO HD2 H 3.919 0.020 2 240 26 26 PRO HD3 H 3.919 0.020 2 241 26 26 PRO C C 179.550 0.400 1 242 26 26 PRO CA C 64.808 0.400 1 243 26 26 PRO CB C 30.872 0.400 1 244 26 26 PRO CG C 27.395 0.400 1 245 26 26 PRO CD C 49.783 0.400 1 246 27 27 GLN H H 8.634 0.020 1 247 27 27 GLN HA H 4.139 0.020 1 248 27 27 GLN HB2 H 2.139 0.020 2 249 27 27 GLN HB3 H 1.976 0.020 2 250 27 27 GLN HG2 H 2.650 0.020 2 251 27 27 GLN HG3 H 2.505 0.020 2 252 27 27 GLN HE21 H 7.622 0.020 2 253 27 27 GLN HE22 H 6.937 0.020 2 254 27 27 GLN C C 178.677 0.400 1 255 27 27 GLN CA C 59.134 0.400 1 256 27 27 GLN CB C 26.833 0.400 1 257 27 27 GLN CG C 33.909 0.400 1 258 27 27 GLN N N 117.654 0.400 1 259 27 27 GLN NE2 N 111.925 0.400 1 260 28 28 CYS H H 8.134 0.020 1 261 28 28 CYS HA H 4.368 0.020 1 262 28 28 CYS HB2 H 3.331 0.020 2 263 28 28 CYS HB3 H 2.985 0.020 2 264 28 28 CYS C C 175.123 0.400 1 265 28 28 CYS CA C 58.398 0.400 1 266 28 28 CYS CB C 36.671 0.400 1 267 28 28 CYS N N 119.974 0.400 1 268 29 29 CYS H H 8.290 0.020 1 269 29 29 CYS HA H 4.658 0.020 1 270 29 29 CYS HB2 H 2.770 0.020 2 271 29 29 CYS HB3 H 3.096 0.020 2 272 29 29 CYS C C 177.061 0.400 1 273 29 29 CYS CA C 54.404 0.400 1 274 29 29 CYS CB C 32.383 0.400 1 275 29 29 CYS N N 116.447 0.400 1 276 30 30 GLY H H 8.791 0.020 1 277 30 30 GLY HA2 H 3.957 0.020 2 278 30 30 GLY HA3 H 3.850 0.020 2 279 30 30 GLY C C 175.865 0.400 1 280 30 30 GLY CA C 46.436 0.400 1 281 30 30 GLY N N 108.464 0.400 1 282 31 31 GLY H H 7.997 0.020 1 283 31 31 GLY HA2 H 4.278 0.020 2 284 31 31 GLY HA3 H 3.837 0.020 2 285 31 31 GLY C C 174.884 0.400 1 286 31 31 GLY CA C 46.929 0.400 1 287 31 31 GLY N N 112.582 0.400 1 288 32 32 VAL H H 8.196 0.020 1 289 32 32 VAL HA H 3.501 0.020 1 290 32 32 VAL HB H 2.327 0.020 1 291 32 32 VAL HG1 H 1.084 0.020 2 292 32 32 VAL HG2 H 0.828 0.020 2 293 32 32 VAL C C 176.810 0.400 1 294 32 32 VAL CA C 66.096 0.400 1 295 32 32 VAL CB C 31.014 0.400 1 296 32 32 VAL CG1 C 22.971 0.400 2 297 32 32 VAL CG2 C 21.083 0.400 2 298 32 32 VAL N N 121.841 0.400 1 299 33 33 LYS H H 8.152 0.020 1 300 33 33 LYS HA H 3.853 0.020 1 301 33 33 LYS HB2 H 1.893 0.020 2 302 33 33 LYS HB3 H 1.893 0.020 2 303 33 33 LYS HG2 H 1.607 0.020 2 304 33 33 LYS HG3 H 1.377 0.020 2 305 33 33 LYS HD2 H 1.662 0.020 2 306 33 33 LYS HD3 H 1.662 0.020 2 307 33 33 LYS HE2 H 2.882 0.020 2 308 33 33 LYS HE3 H 2.882 0.020 2 309 33 33 LYS C C 178.784 0.400 1 310 33 33 LYS CA C 59.812 0.400 1 311 33 33 LYS CB C 31.640 0.400 1 312 33 33 LYS CG C 26.111 0.400 1 313 33 33 LYS CD C 28.777 0.400 1 314 33 33 LYS CE C 41.602 0.400 1 315 33 33 LYS N N 117.856 0.400 1 316 34 34 LYS H H 7.989 0.020 1 317 34 34 LYS HA H 4.010 0.020 1 318 34 34 LYS HB2 H 1.964 0.020 2 319 34 34 LYS HB3 H 1.891 0.020 2 320 34 34 LYS HG2 H 1.550 0.020 2 321 34 34 LYS HG3 H 1.388 0.020 2 322 34 34 LYS HD2 H 1.663 0.020 2 323 34 34 LYS HD3 H 1.663 0.020 2 324 34 34 LYS HE2 H 2.986 0.020 2 325 34 34 LYS HE3 H 2.986 0.020 2 326 34 34 LYS C C 178.330 0.400 1 327 34 34 LYS CA C 59.040 0.400 1 328 34 34 LYS CB C 32.204 0.400 1 329 34 34 LYS CG C 24.497 0.400 1 330 34 34 LYS CD C 29.099 0.400 1 331 34 34 LYS CE C 41.442 0.400 1 332 34 34 LYS N N 120.669 0.400 1 333 35 35 LEU H H 7.963 0.020 1 334 35 35 LEU HA H 4.101 0.020 1 335 35 35 LEU HB2 H 2.109 0.020 2 336 35 35 LEU HB3 H 1.752 0.020 2 337 35 35 LEU HG H 1.667 0.020 1 338 35 35 LEU HD1 H 0.953 0.020 2 339 35 35 LEU HD2 H 0.992 0.020 2 340 35 35 LEU C C 177.241 0.400 1 341 35 35 LEU CA C 57.470 0.400 1 342 35 35 LEU CB C 40.653 0.400 1 343 35 35 LEU CG C 26.942 0.400 1 344 35 35 LEU CD1 C 25.636 0.400 2 345 35 35 LEU CD2 C 24.113 0.400 2 346 35 35 LEU N N 121.694 0.400 1 347 36 36 LEU H H 8.011 0.020 1 348 36 36 LEU HA H 4.043 0.020 1 349 36 36 LEU HB2 H 1.764 0.020 2 350 36 36 LEU HB3 H 1.623 0.020 2 351 36 36 LEU HG H 1.878 0.020 1 352 36 36 LEU HD1 H 0.882 0.020 2 353 36 36 LEU HD2 H 0.867 0.020 2 354 36 36 LEU C C 178.222 0.400 1 355 36 36 LEU CA C 56.737 0.400 1 356 36 36 LEU CB C 40.568 0.400 1 357 36 36 LEU CG C 26.526 0.400 1 358 36 36 LEU CD1 C 22.168 0.400 2 359 36 36 LEU CD2 C 24.931 0.400 2 360 36 36 LEU N N 117.114 0.400 1 361 37 37 ALA H H 7.801 0.020 1 362 37 37 ALA HA H 4.192 0.020 1 363 37 37 ALA HB H 1.472 0.020 1 364 37 37 ALA C C 178.162 0.400 1 365 37 37 ALA CA C 53.145 0.400 1 366 37 37 ALA CB C 17.690 0.400 1 367 37 37 ALA N N 119.483 0.400 1 368 38 38 ALA H H 7.539 0.020 1 369 38 38 ALA HA H 4.274 0.020 1 370 38 38 ALA HB H 1.483 0.020 1 371 38 38 ALA C C 177.384 0.400 1 372 38 38 ALA CA C 52.434 0.400 1 373 38 38 ALA CB C 18.453 0.400 1 374 38 38 ALA N N 118.879 0.400 1 375 39 39 ALA H H 7.592 0.020 1 376 39 39 ALA HA H 4.537 0.020 1 377 39 39 ALA HB H 1.190 0.020 1 378 39 39 ALA C C 174.070 0.400 1 379 39 39 ALA CA C 49.751 0.400 1 380 39 39 ALA CB C 16.467 0.400 1 381 39 39 ALA N N 121.164 0.400 1 382 40 40 ASN H H 8.503 0.020 1 383 40 40 ASN HA H 4.879 0.020 1 384 40 40 ASN HB2 H 2.850 0.020 2 385 40 40 ASN HB3 H 2.802 0.020 2 386 40 40 ASN HD21 H 7.399 0.020 2 387 40 40 ASN HD22 H 6.719 0.020 2 388 40 40 ASN C C 173.148 0.400 1 389 40 40 ASN CA C 53.087 0.400 1 390 40 40 ASN CB C 39.280 0.400 1 391 40 40 ASN N N 119.132 0.400 1 392 40 40 ASN ND2 N 111.023 0.400 1 393 41 41 THR H H 7.664 0.020 1 394 41 41 THR HA H 4.698 0.020 1 395 41 41 THR HB H 4.464 0.020 1 396 41 41 THR HG2 H 1.310 0.020 1 397 41 41 THR C C 174.345 0.400 1 398 41 41 THR CA C 59.050 0.400 1 399 41 41 THR CB C 71.734 0.400 1 400 41 41 THR CG2 C 20.931 0.400 1 401 41 41 THR N N 108.289 0.400 1 402 42 42 THR H H 9.484 0.020 1 403 42 42 THR HA H 4.075 0.020 1 404 42 42 THR HB H 4.436 0.020 1 405 42 42 THR HG2 H 1.298 0.020 1 406 42 42 THR CA C 68.639 0.400 1 407 42 42 THR CB C 65.986 0.400 1 408 42 42 THR CG2 C 22.103 0.400 1 409 42 42 THR N N 119.778 0.400 1 410 43 43 PRO HA H 4.393 0.020 1 411 43 43 PRO HB2 H 2.361 0.020 2 412 43 43 PRO HB3 H 1.821 0.020 2 413 43 43 PRO HG2 H 2.129 0.020 2 414 43 43 PRO HG3 H 1.990 0.020 2 415 43 43 PRO HD2 H 3.888 0.020 2 416 43 43 PRO HD3 H 3.752 0.020 2 417 43 43 PRO C C 179.335 0.400 1 418 43 43 PRO CA C 65.243 0.400 1 419 43 43 PRO CB C 30.326 0.400 1 420 43 43 PRO CG C 27.563 0.400 1 421 43 43 PRO CD C 49.191 0.400 1 422 44 44 ASP H H 7.364 0.020 1 423 44 44 ASP HA H 4.633 0.020 1 424 44 44 ASP HB2 H 2.708 0.020 2 425 44 44 ASP HB3 H 2.604 0.020 2 426 44 44 ASP C C 177.516 0.400 1 427 44 44 ASP CA C 56.649 0.400 1 428 44 44 ASP CB C 40.354 0.400 1 429 44 44 ASP N N 117.259 0.400 1 430 45 45 ARG H H 8.466 0.020 1 431 45 45 ARG HA H 3.846 0.020 1 432 45 45 ARG HB2 H 1.916 0.020 2 433 45 45 ARG HB3 H 1.450 0.020 2 434 45 45 ARG HG2 H 1.830 0.020 2 435 45 45 ARG HG3 H 1.508 0.020 2 436 45 45 ARG HD2 H 2.985 0.020 2 437 45 45 ARG HD3 H 2.906 0.020 2 438 45 45 ARG HE H 7.055 0.020 1 439 45 45 ARG HH21 H 6.758 0.020 2 440 45 45 ARG HH22 H 6.758 0.020 2 441 45 45 ARG C C 177.420 0.400 1 442 45 45 ARG CA C 59.562 0.400 1 443 45 45 ARG CB C 29.010 0.400 1 444 45 45 ARG CG C 28.645 0.400 1 445 45 45 ARG CD C 43.270 0.400 1 446 45 45 ARG N N 121.956 0.400 1 447 45 45 ARG NE N 85.818 0.400 1 448 45 45 ARG NH2 N 72.213 0.400 1 449 46 46 GLN H H 8.290 0.020 1 450 46 46 GLN HA H 3.844 0.020 1 451 46 46 GLN HB2 H 2.154 0.020 2 452 46 46 GLN HB3 H 2.016 0.020 2 453 46 46 GLN HG2 H 2.531 0.020 2 454 46 46 GLN HG3 H 2.531 0.020 2 455 46 46 GLN HE21 H 7.417 0.020 2 456 46 46 GLN HE22 H 6.576 0.020 2 457 46 46 GLN C C 177.779 0.400 1 458 46 46 GLN CA C 58.914 0.400 1 459 46 46 GLN CB C 26.857 0.400 1 460 46 46 GLN CG C 33.506 0.400 1 461 46 46 GLN N N 119.547 0.400 1 462 46 46 GLN NE2 N 109.999 0.400 1 463 47 47 ALA H H 8.165 0.020 1 464 47 47 ALA HA H 4.267 0.020 1 465 47 47 ALA HB H 1.572 0.020 1 466 47 47 ALA C C 180.089 0.400 1 467 47 47 ALA CA C 54.463 0.400 1 468 47 47 ALA CB C 17.547 0.400 1 469 47 47 ALA N N 121.635 0.400 1 470 48 48 ALA H H 8.640 0.020 1 471 48 48 ALA HA H 3.775 0.020 1 472 48 48 ALA HB H 1.405 0.020 1 473 48 48 ALA C C 177.696 0.400 1 474 48 48 ALA CA C 55.299 0.400 1 475 48 48 ALA CB C 16.684 0.400 1 476 48 48 ALA N N 121.217 0.400 1 477 49 49 CYS H H 8.217 0.020 1 478 49 49 CYS HA H 4.038 0.020 1 479 49 49 CYS HB2 H 3.544 0.020 2 480 49 49 CYS HB3 H 2.701 0.020 2 481 49 49 CYS C C 174.309 0.400 1 482 49 49 CYS CA C 59.792 0.400 1 483 49 49 CYS CB C 35.768 0.400 1 484 49 49 CYS N N 117.104 0.400 1 485 50 50 ASN H H 8.284 0.020 1 486 50 50 ASN HA H 4.465 0.020 1 487 50 50 ASN HB2 H 2.866 0.020 2 488 50 50 ASN HB3 H 2.798 0.020 2 489 50 50 ASN HD21 H 7.313 0.020 2 490 50 50 ASN HD22 H 7.212 0.020 2 491 50 50 ASN C C 177.995 0.400 1 492 50 50 ASN CA C 56.207 0.400 1 493 50 50 ASN CB C 37.964 0.400 1 494 50 50 ASN N N 120.298 0.400 1 495 50 50 ASN ND2 N 114.471 0.400 1 496 51 51 CYS H H 8.614 0.020 1 497 51 51 CYS HA H 4.511 0.020 1 498 51 51 CYS HB2 H 3.113 0.020 2 499 51 51 CYS HB3 H 2.918 0.020 2 500 51 51 CYS C C 176.762 0.400 1 501 51 51 CYS CA C 56.182 0.400 1 502 51 51 CYS CB C 35.631 0.400 1 503 51 51 CYS N N 119.226 0.400 1 504 52 52 LEU H H 8.443 0.020 1 505 52 52 LEU HA H 3.973 0.020 1 506 52 52 LEU HB2 H 2.124 0.020 2 507 52 52 LEU HB3 H 1.414 0.020 2 508 52 52 LEU HG H 1.804 0.020 1 509 52 52 LEU HD1 H 0.865 0.020 2 510 52 52 LEU HD2 H 0.725 0.020 2 511 52 52 LEU C C 177.229 0.400 1 512 52 52 LEU CA C 57.500 0.400 1 513 52 52 LEU CB C 40.905 0.400 1 514 52 52 LEU CG C 26.457 0.400 1 515 52 52 LEU CD1 C 24.815 0.400 2 516 52 52 LEU CD2 C 22.744 0.400 2 517 52 52 LEU N N 122.092 0.400 1 518 53 53 LYS H H 8.411 0.020 1 519 53 53 LYS HA H 3.982 0.020 1 520 53 53 LYS HB2 H 1.987 0.020 2 521 53 53 LYS HB3 H 1.987 0.020 2 522 53 53 LYS HG2 H 1.717 0.020 2 523 53 53 LYS HG3 H 1.392 0.020 2 524 53 53 LYS HD2 H 1.850 0.020 2 525 53 53 LYS HD3 H 1.750 0.020 2 526 53 53 LYS HE2 H 3.051 0.020 2 527 53 53 LYS HE3 H 3.051 0.020 2 528 53 53 LYS C C 178.844 0.400 1 529 53 53 LYS CA C 59.121 0.400 1 530 53 53 LYS CB C 32.373 0.400 1 531 53 53 LYS CG C 24.310 0.400 1 532 53 53 LYS CD C 29.415 0.400 1 533 53 53 LYS CE C 41.875 0.400 1 534 53 53 LYS N N 120.172 0.400 1 535 54 54 SER H H 7.923 0.020 1 536 54 54 SER HA H 4.270 0.020 1 537 54 54 SER HB2 H 4.012 0.020 2 538 54 54 SER HB3 H 4.012 0.020 2 539 54 54 SER C C 176.511 0.400 1 540 54 54 SER CA C 60.491 0.400 1 541 54 54 SER CB C 62.292 0.400 1 542 54 54 SER N N 113.898 0.400 1 543 55 55 ALA H H 8.182 0.020 1 544 55 55 ALA HA H 4.165 0.020 1 545 55 55 ALA HB H 1.417 0.020 1 546 55 55 ALA C C 179.526 0.400 1 547 55 55 ALA CA C 53.988 0.400 1 548 55 55 ALA CB C 17.421 0.400 1 549 55 55 ALA N N 124.420 0.400 1 550 56 56 ALA H H 8.338 0.020 1 551 56 56 ALA HA H 3.906 0.020 1 552 56 56 ALA HB H 1.378 0.020 1 553 56 56 ALA C C 178.449 0.400 1 554 56 56 ALA CA C 54.205 0.400 1 555 56 56 ALA CB C 16.989 0.400 1 556 56 56 ALA N N 119.193 0.400 1 557 57 57 GLY H H 7.704 0.020 1 558 57 57 GLY HA2 H 3.991 0.020 2 559 57 57 GLY HA3 H 3.947 0.020 2 560 57 57 GLY C C 173.938 0.400 1 561 57 57 GLY CA C 45.478 0.400 1 562 57 57 GLY N N 102.382 0.400 1 563 58 58 SER H H 7.679 0.020 1 564 58 58 SER HA H 4.595 0.020 1 565 58 58 SER HB2 H 3.969 0.020 2 566 58 58 SER HB3 H 3.969 0.020 2 567 58 58 SER C C 173.113 0.400 1 568 58 58 SER CA C 58.111 0.400 1 569 58 58 SER CB C 63.722 0.400 1 570 58 58 SER N N 114.235 0.400 1 571 59 59 ILE H H 7.347 0.020 1 572 59 59 ILE HA H 4.192 0.020 1 573 59 59 ILE HB H 1.885 0.020 1 574 59 59 ILE HG12 H 1.014 0.020 2 575 59 59 ILE HG13 H 1.729 0.020 2 576 59 59 ILE HG2 H 0.743 0.020 1 577 59 59 ILE HD1 H 0.718 0.020 1 578 59 59 ILE C C 175.135 0.400 1 579 59 59 ILE CA C 60.090 0.400 1 580 59 59 ILE CB C 37.210 0.400 1 581 59 59 ILE CG1 C 26.209 0.400 1 582 59 59 ILE CG2 C 17.163 0.400 1 583 59 59 ILE CD1 C 13.123 0.400 1 584 59 59 ILE N N 122.385 0.400 1 585 60 60 THR H H 8.231 0.020 1 586 60 60 THR HA H 4.076 0.020 1 587 60 60 THR HB H 4.167 0.020 1 588 60 60 THR HG1 H 4.748 0.020 1 589 60 60 THR HG2 H 1.285 0.020 1 590 60 60 THR C C 174.752 0.400 1 591 60 60 THR CA C 63.810 0.400 1 592 60 60 THR CB C 68.219 0.400 1 593 60 60 THR CG2 C 21.459 0.400 1 594 60 60 THR N N 122.044 0.400 1 595 61 61 LYS H H 8.304 0.020 1 596 61 61 LYS HA H 4.244 0.020 1 597 61 61 LYS HB2 H 2.061 0.020 2 598 61 61 LYS HB3 H 1.733 0.020 2 599 61 61 LYS HG2 H 1.460 0.020 2 600 61 61 LYS HG3 H 1.392 0.020 2 601 61 61 LYS HD2 H 1.713 0.020 2 602 61 61 LYS HD3 H 1.713 0.020 2 603 61 61 LYS HE2 H 3.024 0.020 2 604 61 61 LYS HE3 H 3.024 0.020 2 605 61 61 LYS C C 174.572 0.400 1 606 61 61 LYS CA C 55.150 0.400 1 607 61 61 LYS CB C 30.266 0.400 1 608 61 61 LYS CG C 24.513 0.400 1 609 61 61 LYS CD C 28.351 0.400 1 610 61 61 LYS CE C 41.527 0.400 1 611 61 61 LYS N N 119.851 0.400 1 612 62 62 LEU H H 7.366 0.020 1 613 62 62 LEU HA H 3.873 0.020 1 614 62 62 LEU HB2 H 1.722 0.020 2 615 62 62 LEU HB3 H 1.576 0.020 2 616 62 62 LEU HG H 1.394 0.020 1 617 62 62 LEU HD1 H 0.919 0.020 2 618 62 62 LEU HD2 H 0.904 0.020 2 619 62 62 LEU C C 174.931 0.400 1 620 62 62 LEU CA C 55.498 0.400 1 621 62 62 LEU CB C 41.813 0.400 1 622 62 62 LEU CG C 26.364 0.400 1 623 62 62 LEU CD1 C 24.004 0.400 2 624 62 62 LEU CD2 C 25.495 0.400 2 625 62 62 LEU N N 120.301 0.400 1 626 63 63 ASN H H 9.092 0.020 1 627 63 63 ASN HA H 4.889 0.020 1 628 63 63 ASN HB2 H 2.671 0.020 2 629 63 63 ASN HB3 H 2.377 0.020 2 630 63 63 ASN HD21 H 7.567 0.020 2 631 63 63 ASN HD22 H 6.917 0.020 2 632 63 63 ASN C C 174.273 0.400 1 633 63 63 ASN CA C 51.754 0.400 1 634 63 63 ASN CB C 37.838 0.400 1 635 63 63 ASN N N 126.712 0.400 1 636 63 63 ASN ND2 N 113.023 0.400 1 637 64 64 THR H H 8.615 0.020 1 638 64 64 THR HA H 3.823 0.020 1 639 64 64 THR HB H 4.273 0.020 1 640 64 64 THR HG2 H 1.295 0.020 1 641 64 64 THR C C 175.925 0.400 1 642 64 64 THR CA C 64.968 0.400 1 643 64 64 THR CB C 67.375 0.400 1 644 64 64 THR CG2 C 21.743 0.400 1 645 64 64 THR N N 119.943 0.400 1 646 65 65 ASN H H 8.206 0.020 1 647 65 65 ASN HA H 4.511 0.020 1 648 65 65 ASN HB2 H 2.948 0.020 2 649 65 65 ASN HB3 H 2.841 0.020 2 650 65 65 ASN HD21 H 7.613 0.020 2 651 65 65 ASN HD22 H 7.011 0.020 2 652 65 65 ASN C C 177.145 0.400 1 653 65 65 ASN CA C 55.635 0.400 1 654 65 65 ASN CB C 36.956 0.400 1 655 65 65 ASN N N 122.305 0.400 1 656 65 65 ASN ND2 N 113.229 0.400 1 657 66 66 ASN H H 8.462 0.020 1 658 66 66 ASN HA H 4.347 0.020 1 659 66 66 ASN HB2 H 2.461 0.020 2 660 66 66 ASN HB3 H 1.595 0.020 2 661 66 66 ASN HD21 H 6.996 0.020 2 662 66 66 ASN HD22 H 6.885 0.020 2 663 66 66 ASN C C 177.025 0.400 1 664 66 66 ASN CA C 54.286 0.400 1 665 66 66 ASN CB C 34.893 0.400 1 666 66 66 ASN N N 122.723 0.400 1 667 66 66 ASN ND2 N 108.603 0.400 1 668 67 67 ALA H H 8.171 0.020 1 669 67 67 ALA HA H 3.887 0.020 1 670 67 67 ALA HB H 1.450 0.020 1 671 67 67 ALA C C 176.403 0.400 1 672 67 67 ALA CA C 55.153 0.400 1 673 67 67 ALA CB C 17.149 0.400 1 674 67 67 ALA N N 122.006 0.400 1 675 68 68 ALA H H 7.760 0.020 1 676 68 68 ALA HA H 4.188 0.020 1 677 68 68 ALA HB H 1.568 0.020 1 678 68 68 ALA C C 179.024 0.400 1 679 68 68 ALA CA C 53.511 0.400 1 680 68 68 ALA CB C 17.741 0.400 1 681 68 68 ALA N N 116.755 0.400 1 682 69 69 ALA H H 7.708 0.020 1 683 69 69 ALA HA H 4.378 0.020 1 684 69 69 ALA HB H 1.596 0.020 1 685 69 69 ALA C C 177.564 0.400 1 686 69 69 ALA CA C 52.059 0.400 1 687 69 69 ALA CB C 18.890 0.400 1 688 69 69 ALA N N 118.226 0.400 1 689 70 70 LEU H H 7.596 0.020 1 690 70 70 LEU HA H 4.196 0.020 1 691 70 70 LEU HB2 H 2.203 0.020 2 692 70 70 LEU HB3 H 2.023 0.020 2 693 70 70 LEU HG H 1.521 0.020 1 694 70 70 LEU HD1 H 1.086 0.020 2 695 70 70 LEU HD2 H 0.983 0.020 2 696 70 70 LEU CA C 59.873 0.400 1 697 70 70 LEU CB C 38.964 0.400 1 698 70 70 LEU CG C 27.007 0.400 1 699 70 70 LEU CD1 C 24.728 0.400 2 700 70 70 LEU CD2 C 25.086 0.400 2 701 70 70 LEU N N 117.821 0.400 1 702 71 71 PRO HA H 3.917 0.020 1 703 71 71 PRO HB2 H 2.125 0.020 2 704 71 71 PRO HB3 H 2.043 0.020 2 705 71 71 PRO HG2 H 2.393 0.020 2 706 71 71 PRO HG3 H 1.719 0.020 2 707 71 71 PRO HD2 H 3.749 0.020 2 708 71 71 PRO HD3 H 3.856 0.020 2 709 71 71 PRO C C 178.210 0.400 1 710 71 71 PRO CA C 66.551 0.400 1 711 71 71 PRO CB C 29.991 0.400 1 712 71 71 PRO CG C 28.422 0.400 1 713 71 71 PRO CD C 48.697 0.400 1 714 72 72 GLY H H 8.446 0.020 1 715 72 72 GLY HA2 H 3.933 0.020 2 716 72 72 GLY HA3 H 3.933 0.020 2 717 72 72 GLY C C 178.066 0.400 1 718 72 72 GLY CA C 46.484 0.400 1 719 72 72 GLY N N 106.127 0.400 1 720 73 73 LYS H H 8.411 0.020 1 721 73 73 LYS HA H 4.199 0.020 1 722 73 73 LYS HB2 H 1.940 0.020 2 723 73 73 LYS HB3 H 1.607 0.020 2 724 73 73 LYS HG2 H 1.592 0.020 2 725 73 73 LYS HG3 H 1.549 0.020 2 726 73 73 LYS HD2 H 1.682 0.020 2 727 73 73 LYS HD3 H 1.682 0.020 2 728 73 73 LYS HE2 H 3.119 0.020 2 729 73 73 LYS HE3 H 2.995 0.020 2 730 73 73 LYS C C 177.971 0.400 1 731 73 73 LYS CA C 57.567 0.400 1 732 73 73 LYS CB C 32.063 0.400 1 733 73 73 LYS CG C 24.916 0.400 1 734 73 73 LYS CD C 27.969 0.400 1 735 73 73 LYS CE C 41.589 0.400 1 736 73 73 LYS N N 121.507 0.400 1 737 74 74 CYS H H 7.861 0.020 1 738 74 74 CYS HA H 4.952 0.020 1 739 74 74 CYS HB2 H 3.189 0.020 2 740 74 74 CYS HB3 H 2.678 0.020 2 741 74 74 CYS C C 174.381 0.400 1 742 74 74 CYS CA C 51.869 0.400 1 743 74 74 CYS CB C 34.950 0.400 1 744 74 74 CYS N N 114.653 0.400 1 745 75 75 GLY H H 7.952 0.020 1 746 75 75 GLY HA2 H 4.035 0.020 2 747 75 75 GLY HA3 H 3.898 0.020 2 748 75 75 GLY C C 173.747 0.400 1 749 75 75 GLY CA C 45.919 0.400 1 750 75 75 GLY N N 109.784 0.400 1 751 76 76 VAL H H 8.128 0.020 1 752 76 76 VAL HA H 4.384 0.020 1 753 76 76 VAL HB H 1.912 0.020 1 754 76 76 VAL HG1 H 0.791 0.020 2 755 76 76 VAL HG2 H 0.712 0.020 2 756 76 76 VAL C C 173.184 0.400 1 757 76 76 VAL CA C 59.346 0.400 1 758 76 76 VAL CB C 33.210 0.400 1 759 76 76 VAL CG1 C 21.141 0.400 2 760 76 76 VAL CG2 C 19.232 0.400 2 761 76 76 VAL N N 116.165 0.400 1 762 77 77 ASN H H 8.433 0.020 1 763 77 77 ASN HA H 4.770 0.020 1 764 77 77 ASN HB2 H 2.689 0.020 2 765 77 77 ASN HB3 H 2.597 0.020 2 766 77 77 ASN HD21 H 7.501 0.020 2 767 77 77 ASN HD22 H 6.784 0.020 2 768 77 77 ASN C C 173.495 0.400 1 769 77 77 ASN CA C 51.603 0.400 1 770 77 77 ASN CB C 38.969 0.400 1 771 77 77 ASN N N 122.004 0.400 1 772 77 77 ASN ND2 N 112.406 0.400 1 773 78 78 ILE H H 8.111 0.020 1 774 78 78 ILE HA H 4.531 0.020 1 775 78 78 ILE HB H 1.622 0.020 1 776 78 78 ILE HG12 H 0.920 0.020 2 777 78 78 ILE HG13 H 1.469 0.020 2 778 78 78 ILE HG2 H 0.752 0.020 1 779 78 78 ILE HD1 H 0.647 0.020 1 780 78 78 ILE CA C 57.271 0.400 1 781 78 78 ILE CB C 38.937 0.400 1 782 78 78 ILE CG1 C 25.731 0.400 1 783 78 78 ILE CG2 C 17.233 0.400 1 784 78 78 ILE CD1 C 12.276 0.400 1 785 78 78 ILE N N 121.212 0.400 1 786 79 79 PRO HA H 4.530 0.020 1 787 79 79 PRO HB2 H 2.031 0.020 2 788 79 79 PRO HB3 H 2.008 0.020 2 789 79 79 PRO HG2 H 2.022 0.020 2 790 79 79 PRO HG3 H 1.649 0.020 2 791 79 79 PRO HD2 H 3.719 0.020 2 792 79 79 PRO HD3 H 3.461 0.020 2 793 79 79 PRO C C 174.297 0.400 1 794 79 79 PRO CA C 62.860 0.400 1 795 79 79 PRO CB C 30.320 0.400 1 796 79 79 PRO CG C 26.252 0.400 1 797 79 79 PRO CD C 50.079 0.400 1 798 80 80 TYR H H 6.791 0.020 1 799 80 80 TYR HA H 4.647 0.020 1 800 80 80 TYR HB2 H 3.006 0.020 2 801 80 80 TYR HB3 H 2.535 0.020 2 802 80 80 TYR HD1 H 6.943 0.020 1 803 80 80 TYR HD2 H 6.943 0.020 1 804 80 80 TYR HE1 H 6.891 0.020 1 805 80 80 TYR HE2 H 6.891 0.020 1 806 80 80 TYR C C 173.663 0.400 1 807 80 80 TYR CA C 55.465 0.400 1 808 80 80 TYR CB C 39.981 0.400 1 809 80 80 TYR CD1 C 132.338 0.400 3 810 80 80 TYR CE1 C 118.199 0.400 3 811 80 80 TYR N N 117.582 0.400 1 812 81 81 LYS H H 8.458 0.020 1 813 81 81 LYS HA H 4.376 0.020 1 814 81 81 LYS HB2 H 1.671 0.020 2 815 81 81 LYS HB3 H 1.801 0.020 2 816 81 81 LYS HG2 H 1.347 0.020 2 817 81 81 LYS HG3 H 1.400 0.020 2 818 81 81 LYS HD2 H 1.660 0.020 2 819 81 81 LYS HD3 H 1.660 0.020 2 820 81 81 LYS HE2 H 2.989 0.020 2 821 81 81 LYS HE3 H 2.989 0.020 2 822 81 81 LYS C C 176.272 0.400 1 823 81 81 LYS CA C 54.898 0.400 1 824 81 81 LYS CB C 32.198 0.400 1 825 81 81 LYS CG C 23.801 0.400 1 826 81 81 LYS CD C 28.336 0.400 1 827 81 81 LYS CE C 41.498 0.400 1 828 81 81 LYS N N 121.627 0.400 1 829 82 82 ILE H H 8.658 0.020 1 830 82 82 ILE HA H 4.094 0.020 1 831 82 82 ILE HB H 1.851 0.020 1 832 82 82 ILE HG12 H 1.643 0.020 2 833 82 82 ILE HG13 H 1.127 0.020 2 834 82 82 ILE HG2 H 0.826 0.020 1 835 82 82 ILE HD1 H 0.893 0.020 1 836 82 82 ILE C C 172.742 0.400 1 837 82 82 ILE CA C 60.841 0.400 1 838 82 82 ILE CB C 36.895 0.400 1 839 82 82 ILE CG1 C 26.912 0.400 1 840 82 82 ILE CG2 C 16.535 0.400 1 841 82 82 ILE CD1 C 12.619 0.400 1 842 82 82 ILE N N 124.823 0.400 1 843 83 83 SER H H 7.497 0.020 1 844 83 83 SER HA H 4.640 0.020 1 845 83 83 SER HB2 H 3.999 0.020 2 846 83 83 SER HB3 H 3.671 0.020 2 847 83 83 SER C C 174.046 0.400 1 848 83 83 SER CA C 56.076 0.400 1 849 83 83 SER CB C 64.066 0.400 1 850 83 83 SER N N 118.784 0.400 1 851 84 84 THR H H 8.537 0.020 1 852 84 84 THR HA H 4.246 0.020 1 853 84 84 THR HB H 4.383 0.020 1 854 84 84 THR HG1 H 4.760 0.020 1 855 84 84 THR HG2 H 1.261 0.020 1 856 84 84 THR C C 174.692 0.400 1 857 84 84 THR CA C 63.242 0.400 1 858 84 84 THR CB C 68.180 0.400 1 859 84 84 THR CG2 C 21.898 0.400 1 860 84 84 THR N N 113.462 0.400 1 861 85 85 THR H H 7.952 0.020 1 862 85 85 THR HA H 4.418 0.020 1 863 85 85 THR HB H 4.427 0.020 1 864 85 85 THR HG1 H 5.012 0.020 1 865 85 85 THR HG2 H 1.163 0.020 1 866 85 85 THR C C 174.704 0.400 1 867 85 85 THR CA C 60.798 0.400 1 868 85 85 THR CB C 68.516 0.400 1 869 85 85 THR CG2 C 20.917 0.400 1 870 85 85 THR N N 110.180 0.400 1 871 86 86 THR H H 7.585 0.020 1 872 86 86 THR HA H 4.009 0.020 1 873 86 86 THR HB H 4.089 0.020 1 874 86 86 THR HG2 H 1.164 0.020 1 875 86 86 THR C C 172.000 0.400 1 876 86 86 THR CA C 62.991 0.400 1 877 86 86 THR CB C 69.321 0.400 1 878 86 86 THR CG2 C 21.219 0.400 1 879 86 86 THR N N 120.258 0.400 1 880 87 87 ASN H H 8.656 0.020 1 881 87 87 ASN HA H 4.795 0.020 1 882 87 87 ASN HB2 H 3.080 0.020 2 883 87 87 ASN HB3 H 2.780 0.020 2 884 87 87 ASN HD21 H 7.636 0.020 2 885 87 87 ASN HD22 H 7.096 0.020 2 886 87 87 ASN C C 175.972 0.400 1 887 87 87 ASN CA C 51.327 0.400 1 888 87 87 ASN CB C 38.290 0.400 1 889 87 87 ASN N N 123.392 0.400 1 890 87 87 ASN ND2 N 112.091 0.400 1 891 88 88 CYS H H 8.824 0.020 1 892 88 88 CYS HA H 4.421 0.020 1 893 88 88 CYS HB2 H 3.196 0.020 2 894 88 88 CYS HB3 H 2.912 0.020 2 895 88 88 CYS C C 174.764 0.400 1 896 88 88 CYS CA C 55.612 0.400 1 897 88 88 CYS CB C 35.556 0.400 1 898 88 88 CYS N N 122.152 0.400 1 899 89 89 ASN H H 8.356 0.020 1 900 89 89 ASN HA H 4.635 0.020 1 901 89 89 ASN HB2 H 2.859 0.020 2 902 89 89 ASN HB3 H 2.859 0.020 2 903 89 89 ASN HD21 H 7.586 0.020 2 904 89 89 ASN HD22 H 6.961 0.020 2 905 89 89 ASN C C 175.314 0.400 1 906 89 89 ASN CA C 53.796 0.400 1 907 89 89 ASN CB C 37.743 0.400 1 908 89 89 ASN N N 115.681 0.400 1 909 89 89 ASN ND2 N 112.914 0.400 1 910 90 90 THR H H 7.695 0.020 1 911 90 90 THR HA H 4.398 0.020 1 912 90 90 THR HB H 4.414 0.020 1 913 90 90 THR HG2 H 1.122 0.020 1 914 90 90 THR C C 173.699 0.400 1 915 90 90 THR CA C 60.717 0.400 1 916 90 90 THR CB C 68.913 0.400 1 917 90 90 THR CG2 C 21.285 0.400 1 918 90 90 THR N N 109.318 0.400 1 919 91 91 VAL H H 7.256 0.020 1 920 91 91 VAL HA H 3.903 0.020 1 921 91 91 VAL HB H 1.837 0.020 1 922 91 91 VAL HG1 H 0.519 0.020 2 923 91 91 VAL HG2 H 0.867 0.020 2 924 91 91 VAL C C 173.699 0.400 1 925 91 91 VAL CA C 61.771 0.400 1 926 91 91 VAL CB C 31.167 0.400 1 927 91 91 VAL CG1 C 20.663 0.400 2 928 91 91 VAL CG2 C 20.751 0.400 2 929 91 91 VAL N N 122.530 0.400 1 930 92 92 LYS H H 8.154 0.020 1 931 92 92 LYS HA H 4.429 0.020 1 932 92 92 LYS HB2 H 1.822 0.020 2 933 92 92 LYS HB3 H 1.707 0.020 2 934 92 92 LYS HG2 H 1.370 0.020 2 935 92 92 LYS HG3 H 1.370 0.020 2 936 92 92 LYS HD2 H 1.662 0.020 2 937 92 92 LYS HD3 H 1.662 0.020 2 938 92 92 LYS HE2 H 2.982 0.020 2 939 92 92 LYS HE3 H 2.982 0.020 2 940 92 92 LYS HZ H 7.892 0.020 1 941 92 92 LYS C C 174.525 0.400 1 942 92 92 LYS CA C 54.623 0.400 1 943 92 92 LYS CB C 32.933 0.400 1 944 92 92 LYS CG C 24.246 0.400 1 945 92 92 LYS CD C 28.512 0.400 1 946 92 92 LYS CE C 41.519 0.400 1 947 92 92 LYS N N 125.794 0.400 1 948 93 93 PHE H H 7.813 0.020 1 949 93 93 PHE HA H 4.378 0.020 1 950 93 93 PHE HB2 H 3.178 0.020 2 951 93 93 PHE HB3 H 2.838 0.020 2 952 93 93 PHE HD1 H 7.107 0.020 1 953 93 93 PHE HD2 H 7.107 0.020 1 954 93 93 PHE HE1 H 7.250 0.020 1 955 93 93 PHE HE2 H 7.250 0.020 1 956 93 93 PHE HZ H 7.172 0.020 1 957 93 93 PHE CA C 59.125 0.400 1 958 93 93 PHE CB C 40.067 0.400 1 959 93 93 PHE CD1 C 131.271 0.400 3 960 93 93 PHE CE1 C 130.795 0.400 3 961 93 93 PHE CZ C 128.650 0.400 1 962 93 93 PHE N N 127.953 0.400 1 stop_ save_