data_34036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of the lentil lipid transfer protein in complex with anionic lysolipid LPPG ; _BMRB_accession_number 34036 _BMRB_flat_file_name bmr34036.str _Entry_type original _Submission_date 2016-08-17 _Accession_date 2016-08-17 _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 K. S. . 2 Shenkarev Z. O. . 3 Arseniev A. S. . 4 Melnikova D. N. . 5 Finkina E. I. . 6 Ovchinnikova T. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 504 "13C chemical shifts" 362 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-22 original BMRB . stop_ _Original_release_date 2017-06-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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 Z. O. . 2 Melnikova D. N. . 3 Finkina E. I. . 4 Sukhanov S. V. . 5 Boldyrev I. A. . 6 Gizatullina A. K. . 7 Mineev K. S. . 8 Arseniev A. S. . 9 Ovchinnikova T. V. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 12 _Journal_ASTM BICHAW _Journal_ISSN 1520-4995 _Journal_CSD 0033 _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 'Non-specific lipid-transfer protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_PGM $entity_PGM stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9299.694 _Mol_thiol_state . _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 . save_ ############# # Ligands # ############# save_PGM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PGM (1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)])" _BMRB_code PGM _PDB_code PGM _Molecular_mass 483.553 _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 C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O4 O4 O . 0 . ? P5 P5 P . 0 . ? O5A O5A O . 0 . ? O5B O5B O . -1 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O8 O8 O . 0 . ? C9 C9 C . 0 . ? OQ1 OQ1 O . 0 . ? OQ2 OQ2 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CC CC C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CF CF C . 0 . ? CG CG C . 0 . ? CH CH C . 0 . ? CI CI C . 0 . ? CJ CJ C . 0 . ? CK CK C . 0 . ? CL CL C . 0 . ? CM CM C . 0 . ? CN CN C . 0 . ? CO CO C . 0 . ? CP CP C . 0 . ? HC11 HC11 H . 0 . ? HC12 HC12 H . 0 . ? HO1 HO1 H . 0 . ? HC2 HC2 H . 0 . ? HO2 HO2 H . 0 . ? HC31 HC31 H . 0 . ? HC32 HC32 H . 0 . ? HC71 HC71 H . 0 . ? HC72 HC72 H . 0 . ? HC8 HC8 H . 0 . ? HO8 HO8 H . 0 . ? HC91 HC91 H . 0 . ? HC92 HC92 H . 0 . ? HCB1 HCB1 H . 0 . ? HCB2 HCB2 H . 0 . ? HCC1 HCC1 H . 0 . ? HCC2 HCC2 H . 0 . ? HCD1 HCD1 H . 0 . ? HCD2 HCD2 H . 0 . ? HCE1 HCE1 H . 0 . ? HCE2 HCE2 H . 0 . ? HCF1 HCF1 H . 0 . ? HCF2 HCF2 H . 0 . ? HCG1 HCG1 H . 0 . ? HCG2 HCG2 H . 0 . ? HCH1 HCH1 H . 0 . ? HCH2 HCH2 H . 0 . ? HCI1 HCI1 H . 0 . ? HCI2 HCI2 H . 0 . ? HCJ1 HCJ1 H . 0 . ? HCJ2 HCJ2 H . 0 . ? HCK1 HCK1 H . 0 . ? HCK2 HCK2 H . 0 . ? HCL1 HCL1 H . 0 . ? HCL2 HCL2 H . 0 . ? HCM1 HCM1 H . 0 . ? HCM2 HCM2 H . 0 . ? HCN1 HCN1 H . 0 . ? HCN2 HCN2 H . 0 . ? HCO1 HCO1 H . 0 . ? HCO2 HCO2 H . 0 . ? HCP1 HCP1 H . 0 . ? HCP2 HCP2 H . 0 . ? HCP3 HCP3 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 SING C1 O1 ? ? SING C1 C2 ? ? SING C1 HC11 ? ? SING C1 HC12 ? ? SING O1 HO1 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING C2 HC2 ? ? SING O2 HO2 ? ? SING C3 O4 ? ? SING C3 HC31 ? ? SING C3 HC32 ? ? SING O4 P5 ? ? DOUB P5 O5A ? ? SING P5 O5B ? ? SING P5 O6 ? ? SING O6 C7 ? ? SING C7 C8 ? ? SING C7 HC71 ? ? SING C7 HC72 ? ? SING C8 O8 ? ? SING C8 C9 ? ? SING C8 HC8 ? ? SING O8 HO8 ? ? SING C9 OQ2 ? ? SING C9 HC91 ? ? SING C9 HC92 ? ? DOUB OQ1 CA ? ? SING OQ2 CA ? ? SING CA CB ? ? SING CB CC ? ? SING CB HCB1 ? ? SING CB HCB2 ? ? SING CC CD ? ? SING CC HCC1 ? ? SING CC HCC2 ? ? SING CD CE ? ? SING CD HCD1 ? ? SING CD HCD2 ? ? SING CE CF ? ? SING CE HCE1 ? ? SING CE HCE2 ? ? SING CF CG ? ? SING CF HCF1 ? ? SING CF HCF2 ? ? SING CG CH ? ? SING CG HCG1 ? ? SING CG HCG2 ? ? SING CH CI ? ? SING CH HCH1 ? ? SING CH HCH2 ? ? SING CI CJ ? ? SING CI HCI1 ? ? SING CI HCI2 ? ? SING CJ CK ? ? SING CJ HCJ1 ? ? SING CJ HCJ2 ? ? SING CK CL ? ? SING CK HCK1 ? ? SING CK HCK2 ? ? SING CL CM ? ? SING CL HCL1 ? ? SING CL HCL2 ? ? SING CM CN ? ? SING CM HCM1 ? ? SING CM HCM2 ? ? SING CN CO ? ? SING CN HCN1 ? ? SING CN HCN2 ? ? SING CO CP ? ? SING CO HCO1 ? ? SING CO HCO2 ? ? SING CP HCP1 ? ? SING CP HCP2 ? ? SING CP HCP3 ? ? 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 $entity_1 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM [U-99% 13C; U-99% 15N] LTP2, 2 mM LPPG, 20 mM sodium acetate, 0.01 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LPPG 2 mM 'natural abundance' $entity_1 0.3 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.9.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_13C-filtered_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-filtered NOESY-HSQC' _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' 20 . mM pH 5.6 . pH pressure 1 . bar temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D HCCH-TOCSY' '3D HNCACB' '3D 1H-15N NOESY' '13C-filtered NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.246 0.020 1 2 1 1 ALA HB H 1.460 0.020 1 3 1 1 ALA C C 173.005 0.400 1 4 1 1 ALA CA C 50.944 0.400 1 5 1 1 ALA CB C 18.855 0.400 1 6 2 2 ILE H H 8.482 0.020 1 7 2 2 ILE HA H 4.267 0.020 1 8 2 2 ILE HB H 1.777 0.020 1 9 2 2 ILE HG12 H 1.329 0.020 2 10 2 2 ILE HG13 H 1.571 0.020 2 11 2 2 ILE HG2 H 0.799 0.020 1 12 2 2 ILE HD1 H 0.726 0.020 1 13 2 2 ILE C C 172.670 0.400 1 14 2 2 ILE CA C 59.669 0.400 1 15 2 2 ILE CB C 38.959 0.400 1 16 2 2 ILE CG1 C 27.359 0.400 1 17 2 2 ILE CG2 C 16.142 0.400 1 18 2 2 ILE CD1 C 12.556 0.400 1 19 2 2 ILE N N 121.197 0.400 1 20 3 3 SER H H 8.032 0.020 1 21 3 3 SER HA H 4.719 0.020 1 22 3 3 SER HB2 H 3.948 0.020 2 23 3 3 SER HB3 H 4.161 0.020 2 24 3 3 SER HG H 4.754 0.020 1 25 3 3 SER CA C 55.291 0.400 1 26 3 3 SER CB C 64.661 0.400 1 27 3 3 SER N N 119.666 0.400 1 28 4 4 CYS H H 9.355 0.020 1 29 4 4 CYS HA H 4.650 0.020 1 30 4 4 CYS HB2 H 3.384 0.020 2 31 4 4 CYS HB3 H 2.895 0.020 2 32 4 4 CYS C C 177.205 0.400 1 33 4 4 CYS CA C 54.348 0.400 1 34 4 4 CYS CB C 31.059 0.400 1 35 4 4 CYS N N 120.587 0.400 1 36 5 5 GLY H H 8.794 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 109.610 0.400 1 42 6 6 ALA H H 7.523 0.020 1 43 6 6 ALA HA H 4.172 0.020 1 44 6 6 ALA HB H 1.506 0.020 1 45 6 6 ALA C C 178.557 0.400 1 46 6 6 ALA CA C 54.171 0.400 1 47 6 6 ALA CB C 17.664 0.400 1 48 6 6 ALA N N 125.193 0.400 1 49 7 7 VAL H H 7.500 0.020 1 50 7 7 VAL HA H 3.588 0.020 1 51 7 7 VAL HB H 2.410 0.020 1 52 7 7 VAL HG1 H 1.082 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 65.736 0.400 1 56 7 7 VAL CB C 30.991 0.400 1 57 7 7 VAL CG1 C 21.902 0.400 2 58 7 7 VAL CG2 C 20.728 0.400 2 59 7 7 VAL N N 117.191 0.400 1 60 8 8 THR H H 8.383 0.020 1 61 8 8 THR HA H 3.685 0.020 1 62 8 8 THR HB H 4.186 0.020 1 63 8 8 THR HG2 H 1.143 0.020 1 64 8 8 THR C C 176.714 0.400 1 65 8 8 THR CA C 65.528 0.400 1 66 8 8 THR CB C 67.200 0.400 1 67 8 8 THR CG2 C 21.493 0.400 1 68 8 8 THR N N 109.480 0.400 1 69 9 9 SER H H 7.911 0.020 1 70 9 9 SER HA H 4.236 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 61.489 0.400 1 75 9 9 SER CB C 62.180 0.400 1 76 9 9 SER N N 117.014 0.400 1 77 10 10 ASP H H 8.238 0.020 1 78 10 10 ASP HA H 4.453 0.020 1 79 10 10 ASP HB2 H 3.070 0.020 2 80 10 10 ASP HB3 H 2.835 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 36.767 0.400 1 84 10 10 ASP N N 120.447 0.400 1 85 11 11 LEU H H 7.235 0.020 1 86 11 11 LEU HA H 4.498 0.020 1 87 11 11 LEU HB2 H 1.500 0.020 2 88 11 11 LEU HB3 H 1.654 0.020 2 89 11 11 LEU HG H 1.808 0.020 1 90 11 11 LEU HD1 H 0.777 0.020 2 91 11 11 LEU HD2 H 0.800 0.020 2 92 11 11 LEU C C 177.193 0.400 1 93 11 11 LEU CA C 53.140 0.400 1 94 11 11 LEU CB C 41.954 0.400 1 95 11 11 LEU CG C 26.862 0.400 1 96 11 11 LEU CD1 C 22.777 0.400 2 97 11 11 LEU CD2 C 26.399 0.400 2 98 11 11 LEU N N 112.904 0.400 1 99 12 12 SER H H 7.948 0.020 1 100 12 12 SER HA H 4.300 0.020 1 101 12 12 SER HB2 H 4.210 0.020 2 102 12 12 SER HB3 H 4.210 0.020 2 103 12 12 SER CA C 63.432 0.400 1 104 12 12 SER CB C 61.513 0.400 1 105 12 12 SER N N 120.631 0.400 1 106 13 13 PRO HA H 4.773 0.020 1 107 13 13 PRO HB2 H 2.474 0.020 2 108 13 13 PRO HB3 H 1.331 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 3.973 0.020 2 112 13 13 PRO HD3 H 3.662 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 30.678 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 8.643 0.020 1 119 14 14 CYS HA H 4.877 0.020 1 120 14 14 CYS HB2 H 3.344 0.020 2 121 14 14 CYS HB3 H 3.262 0.020 2 122 14 14 CYS C C 174.943 0.400 1 123 14 14 CYS CA C 53.618 0.400 1 124 14 14 CYS CB C 41.577 0.400 1 125 14 14 CYS N N 113.959 0.400 1 126 15 15 LEU H H 8.043 0.020 1 127 15 15 LEU HA H 3.931 0.020 1 128 15 15 LEU HB2 H 1.770 0.020 2 129 15 15 LEU HB3 H 1.981 0.020 2 130 15 15 LEU HG H 1.705 0.020 1 131 15 15 LEU HD1 H 0.933 0.020 2 132 15 15 LEU HD2 H 0.929 0.020 2 133 15 15 LEU C C 177.456 0.400 1 134 15 15 LEU CA C 59.351 0.400 1 135 15 15 LEU CB C 40.971 0.400 1 136 15 15 LEU CG C 26.394 0.400 1 137 15 15 LEU CD1 C 24.104 0.400 2 138 15 15 LEU CD2 C 22.857 0.400 2 139 15 15 LEU N N 123.575 0.400 1 140 16 16 THR H H 8.672 0.020 1 141 16 16 THR HA H 3.863 0.020 1 142 16 16 THR HB H 4.269 0.020 1 143 16 16 THR HG1 H 4.754 0.020 1 144 16 16 THR HG2 H 1.355 0.020 1 145 16 16 THR C C 175.925 0.400 1 146 16 16 THR CA C 65.829 0.400 1 147 16 16 THR CB C 67.702 0.400 1 148 16 16 THR CG2 C 21.356 0.400 1 149 16 16 THR N N 112.719 0.400 1 150 17 17 TYR H H 7.518 0.020 1 151 17 17 TYR HA H 4.390 0.020 1 152 17 17 TYR HB2 H 3.407 0.020 2 153 17 17 TYR HB3 H 2.972 0.020 2 154 17 17 TYR HD1 H 6.867 0.020 1 155 17 17 TYR HD2 H 6.867 0.020 1 156 17 17 TYR HE1 H 6.652 0.020 1 157 17 17 TYR HE2 H 6.652 0.020 1 158 17 17 TYR C C 178.354 0.400 1 159 17 17 TYR CA C 58.824 0.400 1 160 17 17 TYR CB C 38.647 0.400 1 161 17 17 TYR CD1 C 132.041 0.400 3 162 17 17 TYR CE1 C 118.457 0.400 3 163 17 17 TYR N N 123.261 0.400 1 164 18 18 LEU H H 8.861 0.020 1 165 18 18 LEU HA H 3.775 0.020 1 166 18 18 LEU HB2 H 2.009 0.020 2 167 18 18 LEU HB3 H 1.426 0.020 2 168 18 18 LEU HG H 1.926 0.020 1 169 18 18 LEU HD1 H 0.871 0.020 2 170 18 18 LEU HD2 H 0.765 0.020 2 171 18 18 LEU C C 175.494 0.400 1 172 18 18 LEU CA C 56.492 0.400 1 173 18 18 LEU CB C 41.075 0.400 1 174 18 18 LEU CG C 26.165 0.400 1 175 18 18 LEU CD1 C 21.803 0.400 2 176 18 18 LEU CD2 C 25.768 0.400 2 177 18 18 LEU N N 120.102 0.400 1 178 19 19 THR H H 7.596 0.020 1 179 19 19 THR HA H 4.806 0.020 1 180 19 19 THR HB H 4.562 0.020 1 181 19 19 THR HG2 H 1.027 0.020 1 182 19 19 THR C C 173.807 0.400 1 183 19 19 THR CA C 60.139 0.400 1 184 19 19 THR CB C 68.113 0.400 1 185 19 19 THR CG2 C 20.693 0.400 1 186 19 19 THR N N 105.451 0.400 1 187 20 20 GLY H H 7.609 0.020 1 188 20 20 GLY HA2 H 4.600 0.020 2 189 20 20 GLY HA3 H 3.429 0.020 2 190 20 20 GLY C C 173.663 0.400 1 191 20 20 GLY CA C 44.663 0.400 1 192 20 20 GLY N N 106.585 0.400 1 193 21 21 GLY H H 8.421 0.020 1 194 21 21 GLY HA2 H 4.416 0.020 2 195 21 21 GLY HA3 H 3.658 0.020 2 196 21 21 GLY CA C 43.666 0.400 1 197 21 21 GLY N N 110.677 0.400 1 198 22 22 PRO HA H 4.616 0.020 1 199 22 22 PRO HB2 H 2.346 0.020 2 200 22 22 PRO HB3 H 1.899 0.020 2 201 22 22 PRO HG2 H 1.986 0.020 2 202 22 22 PRO HG3 H 2.022 0.020 2 203 22 22 PRO HD2 H 3.614 0.020 2 204 22 22 PRO HD3 H 3.503 0.020 2 205 22 22 PRO C C 175.613 0.400 1 206 22 22 PRO CA C 62.029 0.400 1 207 22 22 PRO CB C 31.878 0.400 1 208 22 22 PRO CG C 26.510 0.400 1 209 22 22 PRO CD C 48.810 0.400 1 210 23 23 GLY H H 8.315 0.020 1 211 23 23 GLY HA2 H 4.452 0.020 2 212 23 23 GLY HA3 H 3.312 0.020 2 213 23 23 GLY CA C 43.076 0.400 1 214 23 23 GLY N N 106.431 0.400 1 215 24 24 PRO HA H 4.021 0.020 1 216 24 24 PRO HB2 H 1.709 0.020 2 217 24 24 PRO HB3 H 1.527 0.020 2 218 24 24 PRO HG2 H 1.634 0.020 2 219 24 24 PRO HG3 H 1.320 0.020 2 220 24 24 PRO HD2 H 3.352 0.020 2 221 24 24 PRO HD3 H 2.468 0.020 2 222 24 24 PRO C C 174.860 0.400 1 223 24 24 PRO CA C 60.668 0.400 1 224 24 24 PRO CB C 33.554 0.400 1 225 24 24 PRO CG C 24.135 0.400 1 226 24 24 PRO CD C 48.489 0.400 1 227 25 25 SER H H 8.719 0.020 1 228 25 25 SER HA H 4.716 0.020 1 229 25 25 SER HB2 H 4.505 0.020 2 230 25 25 SER HB3 H 4.127 0.020 2 231 25 25 SER HG H 6.045 0.020 1 232 25 25 SER CA C 55.517 0.400 1 233 25 25 SER CB C 62.321 0.400 1 234 25 25 SER N N 120.532 0.400 1 235 26 26 PRO HA H 4.305 0.020 1 236 26 26 PRO HB2 H 1.883 0.020 2 237 26 26 PRO HB3 H 2.388 0.020 2 238 26 26 PRO HG2 H 2.191 0.020 2 239 26 26 PRO HG3 H 2.030 0.020 2 240 26 26 PRO HD2 H 3.901 0.020 2 241 26 26 PRO HD3 H 3.901 0.020 2 242 26 26 PRO C C 179.550 0.400 1 243 26 26 PRO CA C 64.811 0.400 1 244 26 26 PRO CB C 30.841 0.400 1 245 26 26 PRO CG C 27.395 0.400 1 246 26 26 PRO CD C 49.783 0.400 1 247 27 27 GLN H H 8.646 0.020 1 248 27 27 GLN HA H 4.122 0.020 1 249 27 27 GLN HB2 H 2.139 0.020 2 250 27 27 GLN HB3 H 1.961 0.020 2 251 27 27 GLN HG2 H 2.634 0.020 2 252 27 27 GLN HG3 H 2.488 0.020 2 253 27 27 GLN HE21 H 7.622 0.020 2 254 27 27 GLN HE22 H 6.937 0.020 2 255 27 27 GLN C C 178.677 0.400 1 256 27 27 GLN CA C 59.133 0.400 1 257 27 27 GLN CB C 26.833 0.400 1 258 27 27 GLN CG C 33.909 0.400 1 259 27 27 GLN N N 117.748 0.400 1 260 27 27 GLN NE2 N 111.925 0.400 1 261 28 28 CYS H H 8.170 0.020 1 262 28 28 CYS HA H 4.357 0.020 1 263 28 28 CYS HB2 H 3.322 0.020 2 264 28 28 CYS HB3 H 3.013 0.020 2 265 28 28 CYS C C 175.123 0.400 1 266 28 28 CYS CA C 58.460 0.400 1 267 28 28 CYS CB C 36.592 0.400 1 268 28 28 CYS N N 120.065 0.400 1 269 29 29 CYS H H 8.264 0.020 1 270 29 29 CYS HA H 4.679 0.020 1 271 29 29 CYS HB2 H 2.746 0.020 2 272 29 29 CYS HB3 H 3.100 0.020 2 273 29 29 CYS C C 177.061 0.400 1 274 29 29 CYS CA C 54.482 0.400 1 275 29 29 CYS CB C 32.430 0.400 1 276 29 29 CYS N N 116.661 0.400 1 277 30 30 GLY H H 8.833 0.020 1 278 30 30 GLY HA2 H 3.957 0.020 2 279 30 30 GLY HA3 H 3.850 0.020 2 280 30 30 GLY C C 175.865 0.400 1 281 30 30 GLY CA C 46.436 0.400 1 282 30 30 GLY N N 108.796 0.400 1 283 31 31 GLY H H 8.035 0.020 1 284 31 31 GLY HA2 H 4.289 0.020 2 285 31 31 GLY HA3 H 3.837 0.020 2 286 31 31 GLY C C 174.884 0.400 1 287 31 31 GLY CA C 46.981 0.400 1 288 31 31 GLY N N 113.319 0.400 1 289 32 32 VAL H H 8.131 0.020 1 290 32 32 VAL HA H 3.445 0.020 1 291 32 32 VAL HB H 2.433 0.020 1 292 32 32 VAL HG1 H 1.081 0.020 2 293 32 32 VAL HG2 H 0.826 0.020 2 294 32 32 VAL C C 176.810 0.400 1 295 32 32 VAL CA C 66.237 0.400 1 296 32 32 VAL CB C 31.014 0.400 1 297 32 32 VAL CG1 C 22.916 0.400 2 298 32 32 VAL CG2 C 21.000 0.400 2 299 32 32 VAL N N 121.882 0.400 1 300 33 33 LYS H H 8.043 0.020 1 301 33 33 LYS HA H 3.853 0.020 1 302 33 33 LYS HB2 H 1.881 0.020 2 303 33 33 LYS HB3 H 1.881 0.020 2 304 33 33 LYS HG2 H 1.584 0.020 2 305 33 33 LYS HG3 H 1.367 0.020 2 306 33 33 LYS HD2 H 1.620 0.020 2 307 33 33 LYS HD3 H 1.620 0.020 2 308 33 33 LYS HE2 H 2.860 0.020 2 309 33 33 LYS HE3 H 2.860 0.020 2 310 33 33 LYS C C 178.784 0.400 1 311 33 33 LYS CA C 59.812 0.400 1 312 33 33 LYS CB C 31.547 0.400 1 313 33 33 LYS CG C 26.194 0.400 1 314 33 33 LYS CD C 28.715 0.400 1 315 33 33 LYS CE C 41.602 0.400 1 316 33 33 LYS N N 117.381 0.400 1 317 34 34 LYS H H 8.225 0.020 1 318 34 34 LYS HA H 4.002 0.020 1 319 34 34 LYS HB2 H 1.951 0.020 2 320 34 34 LYS HB3 H 1.891 0.020 2 321 34 34 LYS HG2 H 1.523 0.020 2 322 34 34 LYS HG3 H 1.361 0.020 2 323 34 34 LYS HD2 H 1.639 0.020 2 324 34 34 LYS HD3 H 1.639 0.020 2 325 34 34 LYS HE2 H 2.979 0.020 2 326 34 34 LYS HE3 H 2.979 0.020 2 327 34 34 LYS C C 178.330 0.400 1 328 34 34 LYS CA C 58.987 0.400 1 329 34 34 LYS CB C 32.204 0.400 1 330 34 34 LYS CG C 24.440 0.400 1 331 34 34 LYS CD C 29.182 0.400 1 332 34 34 LYS CE C 41.442 0.400 1 333 34 34 LYS N N 121.838 0.400 1 334 35 35 LEU H H 8.024 0.020 1 335 35 35 LEU HA H 4.078 0.020 1 336 35 35 LEU HB2 H 2.139 0.020 2 337 35 35 LEU HB3 H 1.693 0.020 2 338 35 35 LEU HG H 1.538 0.020 1 339 35 35 LEU HD1 H 0.954 0.020 2 340 35 35 LEU HD2 H 1.024 0.020 2 341 35 35 LEU C C 177.241 0.400 1 342 35 35 LEU CA C 57.553 0.400 1 343 35 35 LEU CB C 40.299 0.400 1 344 35 35 LEU CG C 27.230 0.400 1 345 35 35 LEU CD1 C 26.033 0.400 2 346 35 35 LEU CD2 C 24.133 0.400 2 347 35 35 LEU N N 122.084 0.400 1 348 36 36 LEU H H 7.976 0.020 1 349 36 36 LEU HA H 3.888 0.020 1 350 36 36 LEU HB2 H 1.730 0.020 2 351 36 36 LEU HB3 H 1.636 0.020 2 352 36 36 LEU HG H 1.835 0.020 1 353 36 36 LEU HD1 H 0.856 0.020 2 354 36 36 LEU HD2 H 0.876 0.020 2 355 36 36 LEU C C 178.222 0.400 1 356 36 36 LEU CA C 57.211 0.400 1 357 36 36 LEU CB C 40.687 0.400 1 358 36 36 LEU CG C 26.721 0.400 1 359 36 36 LEU CD1 C 22.671 0.400 2 360 36 36 LEU CD2 C 24.817 0.400 2 361 36 36 LEU N N 117.365 0.400 1 362 37 37 ALA H H 7.737 0.020 1 363 37 37 ALA HA H 4.135 0.020 1 364 37 37 ALA HB H 1.455 0.020 1 365 37 37 ALA C C 178.162 0.400 1 366 37 37 ALA CA C 53.274 0.400 1 367 37 37 ALA CB C 17.689 0.400 1 368 37 37 ALA N N 118.522 0.400 1 369 38 38 ALA H H 7.683 0.020 1 370 38 38 ALA HA H 4.241 0.020 1 371 38 38 ALA HB H 1.466 0.020 1 372 38 38 ALA C C 177.384 0.400 1 373 38 38 ALA CA C 52.519 0.400 1 374 38 38 ALA CB C 18.551 0.400 1 375 38 38 ALA N N 119.036 0.400 1 376 39 39 ALA H H 7.885 0.020 1 377 39 39 ALA HA H 4.568 0.020 1 378 39 39 ALA HB H 1.122 0.020 1 379 39 39 ALA C C 174.070 0.400 1 380 39 39 ALA CA C 49.076 0.400 1 381 39 39 ALA CB C 15.499 0.400 1 382 39 39 ALA N N 121.689 0.400 1 383 40 40 ASN H H 8.220 0.020 1 384 40 40 ASN HA H 4.715 0.020 1 385 40 40 ASN HB2 H 2.850 0.020 2 386 40 40 ASN HB3 H 2.681 0.020 2 387 40 40 ASN HD21 H 7.399 0.020 2 388 40 40 ASN HD22 H 6.719 0.020 2 389 40 40 ASN C C 173.148 0.400 1 390 40 40 ASN CA C 52.629 0.400 1 391 40 40 ASN CB C 37.986 0.400 1 392 40 40 ASN N N 119.560 0.400 1 393 40 40 ASN ND2 N 111.023 0.400 1 394 41 41 THR H H 7.315 0.020 1 395 41 41 THR HA H 4.570 0.020 1 396 41 41 THR HB H 4.390 0.020 1 397 41 41 THR HG2 H 1.226 0.020 1 398 41 41 THR C C 174.345 0.400 1 399 41 41 THR CA C 58.880 0.400 1 400 41 41 THR CB C 72.589 0.400 1 401 41 41 THR CG2 C 20.809 0.400 1 402 41 41 THR N N 105.754 0.400 1 403 42 42 THR H H 9.646 0.020 1 404 42 42 THR HA H 4.085 0.020 1 405 42 42 THR HB H 4.509 0.020 1 406 42 42 THR HG2 H 1.350 0.020 1 407 42 42 THR CA C 68.711 0.400 1 408 42 42 THR CB C 66.205 0.400 1 409 42 42 THR CG2 C 22.381 0.400 1 410 42 42 THR N N 120.330 0.400 1 411 43 43 PRO HA H 4.339 0.020 1 412 43 43 PRO HB2 H 2.361 0.020 2 413 43 43 PRO HB3 H 1.802 0.020 2 414 43 43 PRO HG2 H 2.145 0.020 2 415 43 43 PRO HG3 H 1.990 0.020 2 416 43 43 PRO HD2 H 3.880 0.020 2 417 43 43 PRO HD3 H 3.720 0.020 2 418 43 43 PRO C C 179.335 0.400 1 419 43 43 PRO CA C 65.351 0.400 1 420 43 43 PRO CB C 30.326 0.400 1 421 43 43 PRO CG C 27.563 0.400 1 422 43 43 PRO CD C 49.024 0.400 1 423 44 44 ASP H H 7.466 0.020 1 424 44 44 ASP HA H 4.620 0.020 1 425 44 44 ASP HB2 H 2.609 0.020 2 426 44 44 ASP HB3 H 2.505 0.020 2 427 44 44 ASP C C 177.516 0.400 1 428 44 44 ASP CA C 57.047 0.400 1 429 44 44 ASP CB C 40.697 0.400 1 430 44 44 ASP N N 116.414 0.400 1 431 45 45 ARG H H 8.418 0.020 1 432 45 45 ARG HA H 3.818 0.020 1 433 45 45 ARG HB2 H 1.969 0.020 2 434 45 45 ARG HB3 H 1.471 0.020 2 435 45 45 ARG HG2 H 1.830 0.020 2 436 45 45 ARG HG3 H 1.511 0.020 2 437 45 45 ARG HD2 H 2.985 0.020 2 438 45 45 ARG HD3 H 2.933 0.020 2 439 45 45 ARG HE H 7.055 0.020 1 440 45 45 ARG HH21 H 6.758 0.020 2 441 45 45 ARG HH22 H 6.758 0.020 2 442 45 45 ARG C C 177.420 0.400 1 443 45 45 ARG CA C 59.723 0.400 1 444 45 45 ARG CB C 29.189 0.400 1 445 45 45 ARG CG C 28.766 0.400 1 446 45 45 ARG CD C 43.270 0.400 1 447 45 45 ARG N N 121.253 0.400 1 448 45 45 ARG NE N 85.818 0.400 1 449 45 45 ARG NH2 N 72.213 0.400 1 450 46 46 GLN H H 8.344 0.020 1 451 46 46 GLN HA H 3.793 0.020 1 452 46 46 GLN HB2 H 2.090 0.020 2 453 46 46 GLN HB3 H 1.959 0.020 2 454 46 46 GLN HG2 H 2.680 0.020 2 455 46 46 GLN HG3 H 2.680 0.020 2 456 46 46 GLN HE21 H 7.417 0.020 2 457 46 46 GLN HE22 H 6.576 0.020 2 458 46 46 GLN C C 177.779 0.400 1 459 46 46 GLN CA C 59.303 0.400 1 460 46 46 GLN CB C 26.857 0.400 1 461 46 46 GLN CG C 33.371 0.400 1 462 46 46 GLN N N 119.199 0.400 1 463 46 46 GLN NE2 N 109.999 0.400 1 464 47 47 ALA H H 8.171 0.020 1 465 47 47 ALA HA H 4.261 0.020 1 466 47 47 ALA HB H 1.550 0.020 1 467 47 47 ALA C C 180.089 0.400 1 468 47 47 ALA CA C 54.449 0.400 1 469 47 47 ALA CB C 17.510 0.400 1 470 47 47 ALA N N 121.680 0.400 1 471 48 48 ALA H H 8.686 0.020 1 472 48 48 ALA HA H 3.785 0.020 1 473 48 48 ALA HB H 1.394 0.020 1 474 48 48 ALA C C 177.696 0.400 1 475 48 48 ALA CA C 55.053 0.400 1 476 48 48 ALA CB C 17.007 0.400 1 477 48 48 ALA N N 120.436 0.400 1 478 49 49 CYS H H 8.200 0.020 1 479 49 49 CYS HA H 3.988 0.020 1 480 49 49 CYS HB2 H 3.681 0.020 2 481 49 49 CYS HB3 H 2.696 0.020 2 482 49 49 CYS C C 174.309 0.400 1 483 49 49 CYS CA C 60.154 0.400 1 484 49 49 CYS CB C 33.934 0.400 1 485 49 49 CYS N N 117.230 0.400 1 486 50 50 ASN H H 8.204 0.020 1 487 50 50 ASN HA H 4.410 0.020 1 488 50 50 ASN HB2 H 2.851 0.020 2 489 50 50 ASN HB3 H 2.798 0.020 2 490 50 50 ASN HD21 H 7.268 0.020 2 491 50 50 ASN HD22 H 7.212 0.020 2 492 50 50 ASN C C 177.995 0.400 1 493 50 50 ASN CA C 56.531 0.400 1 494 50 50 ASN CB C 37.964 0.400 1 495 50 50 ASN N N 120.069 0.400 1 496 50 50 ASN ND2 N 114.865 0.400 1 497 51 51 CYS H H 8.613 0.020 1 498 51 51 CYS HA H 4.454 0.020 1 499 51 51 CYS HB2 H 3.169 0.020 2 500 51 51 CYS HB3 H 2.863 0.020 2 501 51 51 CYS C C 176.762 0.400 1 502 51 51 CYS CA C 56.404 0.400 1 503 51 51 CYS CB C 35.615 0.400 1 504 51 51 CYS N N 118.572 0.400 1 505 52 52 LEU H H 8.498 0.020 1 506 52 52 LEU HA H 3.923 0.020 1 507 52 52 LEU HB2 H 2.151 0.020 2 508 52 52 LEU HB3 H 1.218 0.020 2 509 52 52 LEU HG H 1.909 0.020 1 510 52 52 LEU HD1 H 0.797 0.020 2 511 52 52 LEU HD2 H 0.713 0.020 2 512 52 52 LEU C C 177.229 0.400 1 513 52 52 LEU CA C 57.343 0.400 1 514 52 52 LEU CB C 41.247 0.400 1 515 52 52 LEU CG C 25.965 0.400 1 516 52 52 LEU CD1 C 25.589 0.400 2 517 52 52 LEU CD2 C 23.157 0.400 2 518 52 52 LEU N N 121.132 0.400 1 519 53 53 LYS H H 8.330 0.020 1 520 53 53 LYS HA H 3.834 0.020 1 521 53 53 LYS HB2 H 1.955 0.020 2 522 53 53 LYS HB3 H 1.955 0.020 2 523 53 53 LYS HG2 H 1.749 0.020 2 524 53 53 LYS HG3 H 1.307 0.020 2 525 53 53 LYS HD2 H 1.817 0.020 2 526 53 53 LYS HD3 H 1.770 0.020 2 527 53 53 LYS HE2 H 3.028 0.020 2 528 53 53 LYS HE3 H 3.028 0.020 2 529 53 53 LYS C C 178.844 0.400 1 530 53 53 LYS CA C 59.992 0.400 1 531 53 53 LYS CB C 31.825 0.400 1 532 53 53 LYS CG C 25.897 0.400 1 533 53 53 LYS CD C 29.235 0.400 1 534 53 53 LYS CE C 41.875 0.400 1 535 53 53 LYS N N 118.477 0.400 1 536 54 54 SER H H 7.893 0.020 1 537 54 54 SER HA H 4.242 0.020 1 538 54 54 SER HB2 H 3.986 0.020 2 539 54 54 SER HB3 H 3.986 0.020 2 540 54 54 SER C C 176.511 0.400 1 541 54 54 SER CA C 60.673 0.400 1 542 54 54 SER CB C 62.194 0.400 1 543 54 54 SER N N 113.609 0.400 1 544 55 55 ALA H H 8.206 0.020 1 545 55 55 ALA HA H 4.173 0.020 1 546 55 55 ALA HB H 1.399 0.020 1 547 55 55 ALA C C 179.526 0.400 1 548 55 55 ALA CA C 53.890 0.400 1 549 55 55 ALA CB C 17.978 0.400 1 550 55 55 ALA N N 123.780 0.400 1 551 56 56 ALA H H 8.284 0.020 1 552 56 56 ALA HA H 3.836 0.020 1 553 56 56 ALA HB H 1.392 0.020 1 554 56 56 ALA C C 178.449 0.400 1 555 56 56 ALA CA C 54.574 0.400 1 556 56 56 ALA CB C 17.763 0.400 1 557 56 56 ALA N N 119.015 0.400 1 558 57 57 GLY H H 7.520 0.020 1 559 57 57 GLY HA2 H 3.996 0.020 2 560 57 57 GLY HA3 H 3.930 0.020 2 561 57 57 GLY C C 173.938 0.400 1 562 57 57 GLY CA C 45.634 0.400 1 563 57 57 GLY N N 101.415 0.400 1 564 58 58 SER H H 7.529 0.020 1 565 58 58 SER HA H 4.595 0.020 1 566 58 58 SER HB2 H 3.988 0.020 2 567 58 58 SER HB3 H 3.988 0.020 2 568 58 58 SER C C 173.113 0.400 1 569 58 58 SER CA C 57.942 0.400 1 570 58 58 SER CB C 63.719 0.400 1 571 58 58 SER N N 113.384 0.400 1 572 59 59 ILE H H 7.291 0.020 1 573 59 59 ILE HA H 4.272 0.020 1 574 59 59 ILE HB H 1.963 0.020 1 575 59 59 ILE HG12 H 1.183 0.020 2 576 59 59 ILE HG13 H 1.560 0.020 2 577 59 59 ILE HG2 H 0.725 0.020 1 578 59 59 ILE HD1 H 0.704 0.020 1 579 59 59 ILE C C 175.135 0.400 1 580 59 59 ILE CA C 59.105 0.400 1 581 59 59 ILE CB C 36.579 0.400 1 582 59 59 ILE CG1 C 25.901 0.400 1 583 59 59 ILE CG2 C 17.098 0.400 1 584 59 59 ILE CD1 C 12.476 0.400 1 585 59 59 ILE N N 122.596 0.400 1 586 60 60 THR H H 8.226 0.020 1 587 60 60 THR HA H 4.077 0.020 1 588 60 60 THR HB H 4.167 0.020 1 589 60 60 THR HG1 H 4.748 0.020 1 590 60 60 THR HG2 H 1.272 0.020 1 591 60 60 THR C C 174.752 0.400 1 592 60 60 THR CA C 63.893 0.400 1 593 60 60 THR CB C 68.219 0.400 1 594 60 60 THR CG2 C 21.446 0.400 1 595 60 60 THR N N 121.703 0.400 1 596 61 61 LYS H H 8.276 0.020 1 597 61 61 LYS HA H 4.240 0.020 1 598 61 61 LYS HB2 H 2.089 0.020 2 599 61 61 LYS HB3 H 1.700 0.020 2 600 61 61 LYS HG2 H 1.454 0.020 2 601 61 61 LYS HG3 H 1.392 0.020 2 602 61 61 LYS HD2 H 1.665 0.020 2 603 61 61 LYS HD3 H 1.665 0.020 2 604 61 61 LYS HE2 H 3.007 0.020 2 605 61 61 LYS HE3 H 3.007 0.020 2 606 61 61 LYS C C 174.572 0.400 1 607 61 61 LYS CA C 55.041 0.400 1 608 61 61 LYS CB C 30.207 0.400 1 609 61 61 LYS CG C 24.538 0.400 1 610 61 61 LYS CD C 28.263 0.400 1 611 61 61 LYS CE C 41.527 0.400 1 612 61 61 LYS N N 119.057 0.400 1 613 62 62 LEU H H 7.345 0.020 1 614 62 62 LEU HA H 3.816 0.020 1 615 62 62 LEU HB2 H 1.709 0.020 2 616 62 62 LEU HB3 H 1.540 0.020 2 617 62 62 LEU HG H 1.366 0.020 1 618 62 62 LEU HD1 H 0.873 0.020 2 619 62 62 LEU HD2 H 0.827 0.020 2 620 62 62 LEU C C 174.931 0.400 1 621 62 62 LEU CA C 55.705 0.400 1 622 62 62 LEU CB C 41.468 0.400 1 623 62 62 LEU CG C 26.364 0.400 1 624 62 62 LEU CD1 C 24.173 0.400 2 625 62 62 LEU CD2 C 25.679 0.400 2 626 62 62 LEU N N 120.309 0.400 1 627 63 63 ASN H H 9.121 0.020 1 628 63 63 ASN HA H 4.865 0.020 1 629 63 63 ASN HB2 H 2.648 0.020 2 630 63 63 ASN HB3 H 2.354 0.020 2 631 63 63 ASN HD21 H 7.567 0.020 2 632 63 63 ASN HD22 H 6.917 0.020 2 633 63 63 ASN C C 174.273 0.400 1 634 63 63 ASN CA C 51.723 0.400 1 635 63 63 ASN CB C 37.864 0.400 1 636 63 63 ASN N N 126.938 0.400 1 637 63 63 ASN ND2 N 113.023 0.400 1 638 64 64 THR H H 8.615 0.020 1 639 64 64 THR HA H 3.714 0.020 1 640 64 64 THR HB H 4.249 0.020 1 641 64 64 THR HG2 H 1.240 0.020 1 642 64 64 THR C C 175.925 0.400 1 643 64 64 THR CA C 65.089 0.400 1 644 64 64 THR CB C 67.173 0.400 1 645 64 64 THR CG2 C 21.819 0.400 1 646 64 64 THR N N 119.943 0.400 1 647 65 65 ASN H H 8.107 0.020 1 648 65 65 ASN HA H 4.490 0.020 1 649 65 65 ASN HB2 H 2.926 0.020 2 650 65 65 ASN HB3 H 2.841 0.020 2 651 65 65 ASN HD21 H 7.612 0.020 2 652 65 65 ASN HD22 H 7.011 0.020 2 653 65 65 ASN C C 177.145 0.400 1 654 65 65 ASN CA C 55.645 0.400 1 655 65 65 ASN CB C 37.038 0.400 1 656 65 65 ASN N N 121.722 0.400 1 657 65 65 ASN ND2 N 113.229 0.400 1 658 66 66 ASN H H 8.432 0.020 1 659 66 66 ASN HA H 4.335 0.020 1 660 66 66 ASN HB2 H 2.461 0.020 2 661 66 66 ASN HB3 H 1.608 0.020 2 662 66 66 ASN HD21 H 6.996 0.020 2 663 66 66 ASN HD22 H 6.885 0.020 2 664 66 66 ASN C C 177.025 0.400 1 665 66 66 ASN CA C 54.255 0.400 1 666 66 66 ASN CB C 34.866 0.400 1 667 66 66 ASN N N 122.388 0.400 1 668 66 66 ASN ND2 N 108.603 0.400 1 669 67 67 ALA H H 8.126 0.020 1 670 67 67 ALA HA H 3.858 0.020 1 671 67 67 ALA HB H 1.343 0.020 1 672 67 67 ALA C C 176.403 0.400 1 673 67 67 ALA CA C 55.163 0.400 1 674 67 67 ALA CB C 16.921 0.400 1 675 67 67 ALA N N 121.977 0.400 1 676 68 68 ALA H H 7.670 0.020 1 677 68 68 ALA HA H 4.158 0.020 1 678 68 68 ALA HB H 1.587 0.020 1 679 68 68 ALA C C 179.024 0.400 1 680 68 68 ALA CA C 53.531 0.400 1 681 68 68 ALA CB C 17.692 0.400 1 682 68 68 ALA N N 114.530 0.400 1 683 69 69 ALA H H 7.769 0.020 1 684 69 69 ALA HA H 4.385 0.020 1 685 69 69 ALA HB H 1.578 0.020 1 686 69 69 ALA C C 177.564 0.400 1 687 69 69 ALA CA C 51.978 0.400 1 688 69 69 ALA CB C 18.889 0.400 1 689 69 69 ALA N N 118.151 0.400 1 690 70 70 LEU H H 7.573 0.020 1 691 70 70 LEU HA H 4.198 0.020 1 692 70 70 LEU HB2 H 2.257 0.020 2 693 70 70 LEU HB3 H 2.012 0.020 2 694 70 70 LEU HG H 1.480 0.020 1 695 70 70 LEU HD1 H 1.088 0.020 2 696 70 70 LEU HD2 H 1.031 0.020 2 697 70 70 LEU CA C 59.736 0.400 1 698 70 70 LEU CB C 38.696 0.400 1 699 70 70 LEU CG C 27.007 0.400 1 700 70 70 LEU CD1 C 24.662 0.400 2 701 70 70 LEU CD2 C 25.607 0.400 2 702 70 70 LEU N N 118.086 0.400 1 703 71 71 PRO HA H 3.905 0.020 1 704 71 71 PRO HB2 H 2.178 0.020 2 705 71 71 PRO HB3 H 1.991 0.020 2 706 71 71 PRO HG2 H 2.376 0.020 2 707 71 71 PRO HG3 H 1.719 0.020 2 708 71 71 PRO HD2 H 3.702 0.020 2 709 71 71 PRO HD3 H 3.924 0.020 2 710 71 71 PRO C C 178.210 0.400 1 711 71 71 PRO CA C 66.541 0.400 1 712 71 71 PRO CB C 29.658 0.400 1 713 71 71 PRO CG C 28.356 0.400 1 714 71 71 PRO CD C 48.435 0.400 1 715 72 72 GLY H H 8.473 0.020 1 716 72 72 GLY HA2 H 3.933 0.020 2 717 72 72 GLY HA3 H 3.933 0.020 2 718 72 72 GLY C C 178.066 0.400 1 719 72 72 GLY CA C 46.484 0.400 1 720 72 72 GLY N N 105.966 0.400 1 721 73 73 LYS H H 8.411 0.020 1 722 73 73 LYS HA H 4.188 0.020 1 723 73 73 LYS HB2 H 1.940 0.020 2 724 73 73 LYS HB3 H 1.594 0.020 2 725 73 73 LYS HG2 H 1.595 0.020 2 726 73 73 LYS HG3 H 1.533 0.020 2 727 73 73 LYS HD2 H 1.682 0.020 2 728 73 73 LYS HD3 H 1.682 0.020 2 729 73 73 LYS HE2 H 3.110 0.020 2 730 73 73 LYS HE3 H 2.977 0.020 2 731 73 73 LYS C C 177.971 0.400 1 732 73 73 LYS CA C 57.592 0.400 1 733 73 73 LYS CB C 32.088 0.400 1 734 73 73 LYS CG C 24.939 0.400 1 735 73 73 LYS CD C 27.969 0.400 1 736 73 73 LYS CE C 41.589 0.400 1 737 73 73 LYS N N 121.590 0.400 1 738 74 74 CYS H H 7.798 0.020 1 739 74 74 CYS HA H 4.952 0.020 1 740 74 74 CYS HB2 H 3.223 0.020 2 741 74 74 CYS HB3 H 2.654 0.020 2 742 74 74 CYS C C 174.381 0.400 1 743 74 74 CYS CA C 51.869 0.400 1 744 74 74 CYS CB C 34.891 0.400 1 745 74 74 CYS N N 114.745 0.400 1 746 75 75 GLY H H 7.938 0.020 1 747 75 75 GLY HA2 H 4.025 0.020 2 748 75 75 GLY HA3 H 3.898 0.020 2 749 75 75 GLY C C 173.747 0.400 1 750 75 75 GLY CA C 45.912 0.400 1 751 75 75 GLY N N 109.472 0.400 1 752 76 76 VAL H H 8.097 0.020 1 753 76 76 VAL HA H 4.379 0.020 1 754 76 76 VAL HB H 1.907 0.020 1 755 76 76 VAL HG1 H 0.760 0.020 2 756 76 76 VAL HG2 H 0.708 0.020 2 757 76 76 VAL C C 173.184 0.400 1 758 76 76 VAL CA C 59.213 0.400 1 759 76 76 VAL CB C 32.937 0.400 1 760 76 76 VAL CG1 C 21.077 0.400 2 761 76 76 VAL CG2 C 19.008 0.400 2 762 76 76 VAL N N 116.262 0.400 1 763 77 77 ASN H H 8.501 0.020 1 764 77 77 ASN HA H 4.770 0.020 1 765 77 77 ASN HB2 H 2.685 0.020 2 766 77 77 ASN HB3 H 2.580 0.020 2 767 77 77 ASN HD21 H 7.501 0.020 2 768 77 77 ASN HD22 H 6.784 0.020 2 769 77 77 ASN C C 173.495 0.400 1 770 77 77 ASN CA C 51.762 0.400 1 771 77 77 ASN CB C 38.916 0.400 1 772 77 77 ASN N N 122.516 0.400 1 773 77 77 ASN ND2 N 112.406 0.400 1 774 78 78 ILE H H 8.371 0.020 1 775 78 78 ILE HA H 4.646 0.020 1 776 78 78 ILE HB H 1.843 0.020 1 777 78 78 ILE HG12 H 1.156 0.020 2 778 78 78 ILE HG13 H 1.548 0.020 2 779 78 78 ILE HG2 H 0.968 0.020 1 780 78 78 ILE HD1 H 0.881 0.020 1 781 78 78 ILE CA C 56.511 0.400 1 782 78 78 ILE CB C 39.304 0.400 1 783 78 78 ILE CG1 C 25.731 0.400 1 784 78 78 ILE CG2 C 17.424 0.400 1 785 78 78 ILE CD1 C 12.992 0.400 1 786 78 78 ILE N N 121.512 0.400 1 787 79 79 PRO HA H 4.480 0.020 1 788 79 79 PRO HB2 H 1.830 0.020 2 789 79 79 PRO HB3 H 1.789 0.020 2 790 79 79 PRO HG2 H 1.835 0.020 2 791 79 79 PRO HG3 H 1.196 0.020 2 792 79 79 PRO HD2 H 3.538 0.020 2 793 79 79 PRO HD3 H 3.261 0.020 2 794 79 79 PRO C C 174.297 0.400 1 795 79 79 PRO CA C 62.722 0.400 1 796 79 79 PRO CB C 29.521 0.400 1 797 79 79 PRO CG C 25.702 0.400 1 798 79 79 PRO CD C 50.041 0.400 1 799 80 80 TYR H H 6.644 0.020 1 800 80 80 TYR HA H 4.618 0.020 1 801 80 80 TYR HB2 H 3.063 0.020 2 802 80 80 TYR HB3 H 2.284 0.020 2 803 80 80 TYR HD1 H 6.943 0.020 1 804 80 80 TYR HD2 H 6.943 0.020 1 805 80 80 TYR HE1 H 6.891 0.020 1 806 80 80 TYR HE2 H 6.891 0.020 1 807 80 80 TYR C C 173.663 0.400 1 808 80 80 TYR CA C 55.417 0.400 1 809 80 80 TYR CB C 40.612 0.400 1 810 80 80 TYR CD1 C 132.338 0.400 3 811 80 80 TYR CE1 C 118.199 0.400 3 812 80 80 TYR N N 116.989 0.400 1 813 81 81 LYS H H 8.606 0.020 1 814 81 81 LYS HA H 4.231 0.020 1 815 81 81 LYS HB2 H 1.652 0.020 2 816 81 81 LYS HB3 H 1.718 0.020 2 817 81 81 LYS HG2 H 1.299 0.020 2 818 81 81 LYS HG3 H 1.461 0.020 2 819 81 81 LYS HD2 H 1.653 0.020 2 820 81 81 LYS HD3 H 1.653 0.020 2 821 81 81 LYS HE2 H 2.972 0.020 2 822 81 81 LYS HE3 H 2.972 0.020 2 823 81 81 LYS C C 176.272 0.400 1 824 81 81 LYS CA C 55.309 0.400 1 825 81 81 LYS CB C 31.811 0.400 1 826 81 81 LYS CG C 24.314 0.400 1 827 81 81 LYS CD C 28.252 0.400 1 828 81 81 LYS CE C 41.498 0.400 1 829 81 81 LYS N N 121.539 0.400 1 830 82 82 ILE H H 8.940 0.020 1 831 82 82 ILE HA H 4.025 0.020 1 832 82 82 ILE HB H 2.135 0.020 1 833 82 82 ILE HG12 H 1.547 0.020 2 834 82 82 ILE HG13 H 1.547 0.020 2 835 82 82 ILE HG2 H 0.805 0.020 1 836 82 82 ILE HD1 H 0.815 0.020 1 837 82 82 ILE C C 172.742 0.400 1 838 82 82 ILE CA C 58.676 0.400 1 839 82 82 ILE CB C 34.050 0.400 1 840 82 82 ILE CG1 C 26.026 0.400 1 841 82 82 ILE CG2 C 17.221 0.400 1 842 82 82 ILE CD1 C 10.527 0.400 1 843 82 82 ILE N N 127.174 0.400 1 844 83 83 SER H H 7.497 0.020 1 845 83 83 SER HA H 4.758 0.020 1 846 83 83 SER HB2 H 3.930 0.020 2 847 83 83 SER HB3 H 3.395 0.020 2 848 83 83 SER C C 174.046 0.400 1 849 83 83 SER CA C 55.316 0.400 1 850 83 83 SER CB C 63.699 0.400 1 851 83 83 SER N N 118.784 0.400 1 852 84 84 THR H H 8.631 0.020 1 853 84 84 THR HA H 3.978 0.020 1 854 84 84 THR HB H 4.382 0.020 1 855 84 84 THR HG1 H 4.760 0.020 1 856 84 84 THR HG2 H 1.297 0.020 1 857 84 84 THR C C 174.692 0.400 1 858 84 84 THR CA C 64.220 0.400 1 859 84 84 THR CB C 67.686 0.400 1 860 84 84 THR CG2 C 21.908 0.400 1 861 84 84 THR N N 116.928 0.400 1 862 85 85 THR H H 7.981 0.020 1 863 85 85 THR HA H 4.248 0.020 1 864 85 85 THR HB H 4.411 0.020 1 865 85 85 THR HG1 H 5.012 0.020 1 866 85 85 THR HG2 H 1.170 0.020 1 867 85 85 THR C C 174.704 0.400 1 868 85 85 THR CA C 61.444 0.400 1 869 85 85 THR CB C 68.307 0.400 1 870 85 85 THR CG2 C 20.972 0.400 1 871 85 85 THR N N 109.653 0.400 1 872 86 86 THR H H 7.418 0.020 1 873 86 86 THR HA H 3.914 0.020 1 874 86 86 THR HB H 4.143 0.020 1 875 86 86 THR HG2 H 1.050 0.020 1 876 86 86 THR C C 172.000 0.400 1 877 86 86 THR CA C 63.570 0.400 1 878 86 86 THR CB C 68.742 0.400 1 879 86 86 THR CG2 C 21.336 0.400 1 880 86 86 THR N N 121.590 0.400 1 881 87 87 ASN H H 8.938 0.020 1 882 87 87 ASN HA H 4.654 0.020 1 883 87 87 ASN HB2 H 3.107 0.020 2 884 87 87 ASN HB3 H 2.799 0.020 2 885 87 87 ASN HD21 H 7.636 0.020 2 886 87 87 ASN HD22 H 7.096 0.020 2 887 87 87 ASN C C 175.972 0.400 1 888 87 87 ASN CA C 51.382 0.400 1 889 87 87 ASN CB C 37.789 0.400 1 890 87 87 ASN N N 127.449 0.400 1 891 87 87 ASN ND2 N 112.091 0.400 1 892 88 88 CYS H H 9.042 0.020 1 893 88 88 CYS HA H 4.453 0.020 1 894 88 88 CYS HB2 H 3.190 0.020 2 895 88 88 CYS HB3 H 2.850 0.020 2 896 88 88 CYS C C 174.764 0.400 1 897 88 88 CYS CA C 54.857 0.400 1 898 88 88 CYS CB C 36.004 0.400 1 899 88 88 CYS N N 125.416 0.400 1 900 89 89 ASN H H 8.472 0.020 1 901 89 89 ASN HA H 4.542 0.020 1 902 89 89 ASN HB2 H 2.827 0.020 2 903 89 89 ASN HB3 H 2.827 0.020 2 904 89 89 ASN HD21 H 7.586 0.020 2 905 89 89 ASN HD22 H 6.961 0.020 2 906 89 89 ASN C C 175.314 0.400 1 907 89 89 ASN CA C 53.932 0.400 1 908 89 89 ASN CB C 37.541 0.400 1 909 89 89 ASN N N 114.833 0.400 1 910 89 89 ASN ND2 N 112.914 0.400 1 911 90 90 THR H H 7.644 0.020 1 912 90 90 THR HA H 4.391 0.020 1 913 90 90 THR HB H 4.443 0.020 1 914 90 90 THR HG2 H 1.164 0.020 1 915 90 90 THR C C 173.699 0.400 1 916 90 90 THR CA C 60.755 0.400 1 917 90 90 THR CB C 68.978 0.400 1 918 90 90 THR CG2 C 20.848 0.400 1 919 90 90 THR N N 108.519 0.400 1 920 91 91 VAL H H 7.091 0.020 1 921 91 91 VAL HA H 3.624 0.020 1 922 91 91 VAL HB H 1.837 0.020 1 923 91 91 VAL HG1 H 0.570 0.020 2 924 91 91 VAL HG2 H 0.406 0.020 2 925 91 91 VAL C C 173.699 0.400 1 926 91 91 VAL CA C 62.118 0.400 1 927 91 91 VAL CB C 31.167 0.400 1 928 91 91 VAL CG1 C 20.579 0.400 2 929 91 91 VAL CG2 C 20.531 0.400 2 930 91 91 VAL N N 122.749 0.400 1 931 92 92 LYS H H 7.877 0.020 1 932 92 92 LYS HA H 4.614 0.020 1 933 92 92 LYS HB2 H 1.834 0.020 2 934 92 92 LYS HB3 H 1.715 0.020 2 935 92 92 LYS HG2 H 1.368 0.020 2 936 92 92 LYS HG3 H 1.368 0.020 2 937 92 92 LYS HD2 H 1.662 0.020 2 938 92 92 LYS HD3 H 1.662 0.020 2 939 92 92 LYS HE2 H 2.982 0.020 2 940 92 92 LYS HE3 H 2.982 0.020 2 941 92 92 LYS HZ H 7.892 0.020 1 942 92 92 LYS C C 174.525 0.400 1 943 92 92 LYS CA C 54.395 0.400 1 944 92 92 LYS CB C 33.902 0.400 1 945 92 92 LYS CG C 23.517 0.400 1 946 92 92 LYS CD C 28.512 0.400 1 947 92 92 LYS CE C 41.519 0.400 1 948 92 92 LYS N N 123.507 0.400 1 949 93 93 PHE H H 8.149 0.020 1 950 93 93 PHE HA H 4.335 0.020 1 951 93 93 PHE HB2 H 3.069 0.020 2 952 93 93 PHE HB3 H 2.661 0.020 2 953 93 93 PHE HD1 H 7.107 0.020 1 954 93 93 PHE HD2 H 7.107 0.020 1 955 93 93 PHE HE1 H 7.250 0.020 1 956 93 93 PHE HE2 H 7.250 0.020 1 957 93 93 PHE HZ H 7.172 0.020 1 958 93 93 PHE CA C 59.588 0.400 1 959 93 93 PHE CB C 40.070 0.400 1 960 93 93 PHE CD1 C 131.271 0.400 3 961 93 93 PHE CE1 C 130.795 0.400 3 962 93 93 PHE CZ C 128.650 0.400 1 963 93 93 PHE N N 128.187 0.400 1 stop_ save_