data_34029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the m-pmv myristoylated matrix protein ; _BMRB_accession_number 34029 _BMRB_flat_file_name bmr34029.str _Entry_type original _Submission_date 2016-08-02 _Accession_date 2016-08-02 _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 Prchal J. . . 2 Hrabal R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 "13C chemical shifts" 420 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-30 original BMRB . stop_ _Original_release_date 2016-09-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of myristoylated Mason-Pfizer monkey virus matrix protein and the role of phosphatidylinositol-(4,5)-bisphosphate in its membrane binding. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22863803 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prchal J. . . 2 Srb P. . . 3 Hunter E. . . 4 Ruml T. . . 5 Hrabal R. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 423 _Journal_issue 3 _Journal_ASTM JMOBAK _Journal_ISSN 1089-8638 _Journal_CSD 0070 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 427 _Page_last 438 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Matrix protein p10' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _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 14923.988 _Mol_thiol_state . _Details ; Myristoylated Matrix protein of Mason-Pfizer Monkey Virus. N-terminaly myristoylated with C-terminal extension with 20 AA from phospohoprotein (pp24) and his-tag. ; ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; XGQELSQHERYVEQLKQALK TRGVKVKYADLLKFFDFVKD TCPWFPQEGTIDIKRWRRVG DCFQDYYNTFGPEKVPVTAF SYWNLIKELIDKKEVNPQVM AAVAQTEEILKSNSQTDLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MYR 2 GLY 3 GLN 4 GLU 5 LEU 6 SER 7 GLN 8 HIS 9 GLU 10 ARG 11 TYR 12 VAL 13 GLU 14 GLN 15 LEU 16 LYS 17 GLN 18 ALA 19 LEU 20 LYS 21 THR 22 ARG 23 GLY 24 VAL 25 LYS 26 VAL 27 LYS 28 TYR 29 ALA 30 ASP 31 LEU 32 LEU 33 LYS 34 PHE 35 PHE 36 ASP 37 PHE 38 VAL 39 LYS 40 ASP 41 THR 42 CYS 43 PRO 44 TRP 45 PHE 46 PRO 47 GLN 48 GLU 49 GLY 50 THR 51 ILE 52 ASP 53 ILE 54 LYS 55 ARG 56 TRP 57 ARG 58 ARG 59 VAL 60 GLY 61 ASP 62 CYS 63 PHE 64 GLN 65 ASP 66 TYR 67 TYR 68 ASN 69 THR 70 PHE 71 GLY 72 PRO 73 GLU 74 LYS 75 VAL 76 PRO 77 VAL 78 THR 79 ALA 80 PHE 81 SER 82 TYR 83 TRP 84 ASN 85 LEU 86 ILE 87 LYS 88 GLU 89 LEU 90 ILE 91 ASP 92 LYS 93 LYS 94 GLU 95 VAL 96 ASN 97 PRO 98 GLN 99 VAL 100 MET 101 ALA 102 ALA 103 VAL 104 ALA 105 GLN 106 THR 107 GLU 108 GLU 109 ILE 110 LEU 111 LYS 112 SER 113 ASN 114 SER 115 GLN 116 THR 117 ASP 118 LEU 119 GLU 120 HIS 121 HIS 122 HIS 123 HIS 124 HIS 125 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MYR _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'MYRISTIC ACID' _BMRB_code MYR _PDB_code MYR _Standard_residue_derivative . _Molecular_mass 228.371 _Mol_paramagnetic . _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 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 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 C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 MPMV 11855 Viruses . Betaretrovirus MPMV gag 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.2 mM [U-99% 13C; U-99% 15N] Matrix protein p10, 100 mM potassium phosphate, 300 mM sodium chloride, 5 mM DTT, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 5 mM 'natural abundance' $entity_1 1.2 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 100 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous virus' _Details ; 0.2 mM [U-99% 15N] Matrix protein p10, 50 mM potassium phosphate, 150 mM sodium chloride, 5 mM DTT, 10 mg/mL Pf1 phage, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 5 mM 'natural abundance' $entity_1 0.2 mM '[U-99% 15N]' 'Pf1 phage' 10 mg/mL 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' 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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 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' 600 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 6 . pH pressure 1 . atm temperature 298 . 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0.000 external 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' 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 2 2 GLY C C 176.834 0.000 . 2 2 2 GLY CA C 48.486 0.043 . 3 2 2 GLY N N 116.196 0.000 . 4 3 3 GLN H H 9.310 0.002 . 5 3 3 GLN HA H 3.896 0.000 . 6 3 3 GLN C C 178.672 0.000 . 7 3 3 GLN CA C 58.794 0.063 . 8 3 3 GLN N N 122.228 0.041 . 9 4 4 GLU H H 8.489 0.007 . 10 4 4 GLU C C 175.504 0.000 . 11 4 4 GLU CA C 59.441 0.200 . 12 4 4 GLU CB C 28.620 0.366 . 13 4 4 GLU N N 119.529 0.033 . 14 5 5 LEU H H 8.307 0.026 . 15 5 5 LEU HA H 3.716 0.012 . 16 5 5 LEU HB3 H 1.378 0.032 . 17 5 5 LEU HG H 1.020 0.028 . 18 5 5 LEU HD2 H 0.845 0.012 . 19 5 5 LEU C C 178.276 0.000 . 20 5 5 LEU CA C 57.248 0.261 . 21 5 5 LEU CB C 40.846 0.219 . 22 5 5 LEU CG C 25.134 0.071 . 23 5 5 LEU CD2 C 21.838 0.180 . 24 5 5 LEU N N 119.584 0.035 . 25 6 6 SER H H 8.247 0.028 . 26 6 6 SER HA H 4.127 0.004 . 27 6 6 SER C C 178.508 0.000 . 28 6 6 SER CA C 60.401 0.142 . 29 6 6 SER CB C 63.483 0.189 . 30 6 6 SER N N 109.726 0.052 . 31 7 7 GLN H H 7.202 0.006 . 32 7 7 GLN HA H 4.026 0.000 . 33 7 7 GLN HB3 H 1.994 0.000 . 34 7 7 GLN CA C 59.001 0.000 . 35 7 7 GLN CB C 28.901 0.401 . 36 7 7 GLN N N 117.995 0.013 . 37 8 8 HIS H H 7.698 0.020 . 38 8 8 HIS HB3 H 3.028 0.016 . 39 8 8 HIS C C 178.622 0.000 . 40 8 8 HIS CA C 54.350 0.000 . 41 8 8 HIS N N 119.407 0.096 . 42 9 9 GLU H H 8.926 0.013 . 43 9 9 GLU HA H 3.969 0.032 . 44 9 9 GLU HB3 H 1.993 0.027 . 45 9 9 GLU C C 178.408 0.000 . 46 9 9 GLU CA C 58.244 0.000 . 47 9 9 GLU CB C 29.013 0.077 . 48 9 9 GLU CG C 36.075 0.000 . 49 9 9 GLU N N 126.605 0.052 . 50 10 10 ARG H H 8.910 0.022 . 51 10 10 ARG HA H 4.124 0.011 . 52 10 10 ARG HB3 H 1.919 0.014 . 53 10 10 ARG C C 178.599 0.000 . 54 10 10 ARG CA C 58.633 0.000 . 55 10 10 ARG CB C 29.004 0.175 . 56 10 10 ARG CD C 42.872 0.123 . 57 10 10 ARG N N 118.791 0.065 . 58 11 11 TYR H H 7.562 0.004 . 59 11 11 TYR HA H 4.186 0.031 . 60 11 11 TYR HB3 H 3.086 0.038 . 61 11 11 TYR HD1 H 6.974 0.038 . 62 11 11 TYR HD2 H 6.974 0.038 . 63 11 11 TYR HE1 H 7.183 0.041 . 64 11 11 TYR HE2 H 7.183 0.041 . 65 11 11 TYR C C 176.644 0.000 . 66 11 11 TYR CA C 61.311 0.103 . 67 11 11 TYR CB C 37.956 0.139 . 68 11 11 TYR N N 121.239 0.034 . 69 12 12 VAL H H 8.087 0.026 . 70 12 12 VAL HA H 3.119 0.024 . 71 12 12 VAL HB H 2.073 0.009 . 72 12 12 VAL HG1 H 1.128 0.015 . 73 12 12 VAL HG2 H 0.634 0.020 . 74 12 12 VAL C C 177.275 0.000 . 75 12 12 VAL CA C 66.970 0.122 . 76 12 12 VAL CB C 30.918 0.136 . 77 12 12 VAL CG1 C 20.990 0.069 . 78 12 12 VAL CG2 C 22.994 0.154 . 79 12 12 VAL N N 119.249 0.034 . 80 13 13 GLU H H 7.505 0.007 . 81 13 13 GLU HA H 4.213 0.010 . 82 13 13 GLU HB3 H 2.066 0.000 . 83 13 13 GLU C C 175.207 0.000 . 84 13 13 GLU CA C 56.050 0.120 . 85 13 13 GLU CB C 28.730 0.000 . 86 13 13 GLU N N 117.032 0.065 . 87 14 14 GLN H H 7.701 0.003 . 88 14 14 GLN HA H 3.657 0.005 . 89 14 14 GLN HB3 H 2.184 0.030 . 90 14 14 GLN HG3 H 2.553 0.007 . 91 14 14 GLN CA C 54.237 0.000 . 92 14 14 GLN CB C 29.681 0.133 . 93 14 14 GLN CG C 37.011 0.080 . 94 14 14 GLN N N 120.357 0.021 . 95 15 15 LEU H H 8.725 0.004 . 96 15 15 LEU HA H 3.865 0.012 . 97 15 15 LEU HB3 H 1.843 0.029 . 98 15 15 LEU HG H 0.729 0.017 . 99 15 15 LEU HD2 H 0.344 0.005 . 100 15 15 LEU CA C 58.124 0.160 . 101 15 15 LEU CB C 40.828 0.000 . 102 15 15 LEU CG C 25.863 0.113 . 103 15 15 LEU CD2 C 21.920 0.122 . 104 15 15 LEU N N 123.388 0.062 . 105 16 16 LYS H H 8.337 0.000 . 106 16 16 LYS HA H 3.737 0.012 . 107 16 16 LYS HB3 H 1.751 0.023 . 108 16 16 LYS HG3 H 1.350 0.017 . 109 16 16 LYS HD3 H 1.732 0.021 . 110 16 16 LYS HE3 H 2.928 0.000 . 111 16 16 LYS C C 177.817 0.000 . 112 16 16 LYS CA C 60.352 0.146 . 113 16 16 LYS CB C 32.106 0.143 . 114 16 16 LYS CG C 25.804 0.182 . 115 16 16 LYS CD C 29.064 0.203 . 116 16 16 LYS CE C 41.467 0.171 . 117 16 16 LYS N N 117.767 0.000 . 118 17 17 GLN H H 7.862 0.013 . 119 17 17 GLN HA H 3.864 0.000 . 120 17 17 GLN HB3 H 2.051 0.000 . 121 17 17 GLN CA C 58.307 0.000 . 122 17 17 GLN CB C 27.850 0.062 . 123 17 17 GLN N N 117.498 0.015 . 124 18 18 ALA H H 8.103 0.002 . 125 18 18 ALA HA H 3.794 0.008 . 126 18 18 ALA HB H 1.370 0.041 . 127 18 18 ALA C C 179.147 0.000 . 128 18 18 ALA CA C 54.792 0.091 . 129 18 18 ALA CB C 17.701 0.120 . 130 18 18 ALA N N 122.141 0.021 . 131 19 19 LEU H H 8.168 0.021 . 132 19 19 LEU HA H 3.784 0.028 . 133 19 19 LEU HB3 H 1.714 0.027 . 134 19 19 LEU HG H 0.744 0.008 . 135 19 19 LEU HD2 H 0.635 0.010 . 136 19 19 LEU C C 174.936 0.000 . 137 19 19 LEU CA C 57.731 0.142 . 138 19 19 LEU CB C 40.702 0.117 . 139 19 19 LEU CG C 25.133 0.119 . 140 19 19 LEU CD2 C 22.371 0.190 . 141 19 19 LEU N N 117.278 0.124 . 142 20 20 LYS H H 7.900 0.000 . 143 20 20 LYS C C 177.981 0.000 . 144 20 20 LYS CA C 58.805 0.000 . 145 20 20 LYS CB C 32.069 0.000 . 146 20 20 LYS N N 119.422 0.122 . 147 21 21 THR H H 7.825 0.003 . 148 21 21 THR HA H 4.126 0.010 . 149 21 21 THR HB H 4.217 0.014 . 150 21 21 THR HG2 H 1.363 0.021 . 151 21 21 THR CA C 64.649 0.078 . 152 21 21 THR CB C 69.071 0.086 . 153 21 21 THR CG2 C 21.320 0.168 . 154 21 21 THR N N 111.880 0.033 . 155 22 22 ARG H H 7.317 0.023 . 156 22 22 ARG HA H 4.375 0.022 . 157 22 22 ARG HB3 H 2.122 0.037 . 158 22 22 ARG HG3 H 1.607 0.045 . 159 22 22 ARG C C 176.364 0.000 . 160 22 22 ARG CA C 54.157 0.074 . 161 22 22 ARG CB C 29.383 0.000 . 162 22 22 ARG N N 118.792 0.190 . 163 23 23 GLY H H 7.882 0.025 . 164 23 23 GLY HA2 H 3.854 0.030 . 165 23 23 GLY C C 174.154 0.000 . 166 23 23 GLY CA C 45.953 0.000 . 167 23 23 GLY N N 108.428 0.026 . 168 24 24 VAL H H 7.431 0.012 . 169 24 24 VAL HA H 4.036 0.027 . 170 24 24 VAL HB H 2.012 0.025 . 171 24 24 VAL HG2 H 0.912 0.032 . 172 24 24 VAL C C 175.601 0.000 . 173 24 24 VAL CA C 61.635 0.152 . 174 24 24 VAL CB C 32.589 0.154 . 175 24 24 VAL CG2 C 20.635 0.137 . 176 24 24 VAL N N 117.319 0.066 . 177 25 25 LYS H H 8.665 0.010 . 178 25 25 LYS HA H 4.336 0.007 . 179 25 25 LYS HB3 H 1.713 0.021 . 180 25 25 LYS HE3 H 2.939 0.000 . 181 25 25 LYS C C 175.550 0.000 . 182 25 25 LYS CA C 55.801 0.105 . 183 25 25 LYS CB C 32.216 0.144 . 184 25 25 LYS CG C 24.662 0.000 . 185 25 25 LYS CD C 29.055 0.000 . 186 25 25 LYS CE C 41.864 0.022 . 187 25 25 LYS N N 127.424 0.051 . 188 26 26 VAL H H 7.545 0.004 . 189 26 26 VAL HA H 4.140 0.020 . 190 26 26 VAL HB H 1.812 0.026 . 191 26 26 VAL HG1 H 0.747 0.019 . 192 26 26 VAL HG2 H 0.691 0.014 . 193 26 26 VAL C C 174.206 0.000 . 194 26 26 VAL CA C 60.316 0.114 . 195 26 26 VAL CB C 33.920 0.101 . 196 26 26 VAL CG1 C 20.833 0.089 . 197 26 26 VAL CG2 C 21.033 0.077 . 198 26 26 VAL N N 120.764 0.054 . 199 27 27 LYS H H 8.608 0.012 . 200 27 27 LYS HA H 4.115 0.000 . 201 27 27 LYS HB3 H 1.661 0.005 . 202 27 27 LYS HG3 H 1.502 0.028 . 203 27 27 LYS HD3 H 1.707 0.006 . 204 27 27 LYS HE3 H 2.952 0.000 . 205 27 27 LYS CA C 55.211 0.000 . 206 27 27 LYS CB C 31.856 0.221 . 207 27 27 LYS CG C 24.521 0.173 . 208 27 27 LYS CD C 28.992 0.052 . 209 27 27 LYS CE C 41.820 0.000 . 210 27 27 LYS N N 125.707 0.059 . 211 28 28 TYR H H 8.697 0.005 . 212 28 28 TYR CA C 56.418 0.000 . 213 28 28 TYR CB C 37.037 0.000 . 214 28 28 TYR N N 126.870 0.013 . 215 29 29 ALA H H 8.326 0.004 . 216 29 29 ALA HA H 3.712 0.004 . 217 29 29 ALA HB H 1.231 0.008 . 218 29 29 ALA C C 180.210 0.000 . 219 29 29 ALA CA C 54.911 0.041 . 220 29 29 ALA CB C 18.034 0.069 . 221 29 29 ALA N N 120.712 0.148 . 222 30 30 ASP H H 6.913 0.024 . 223 30 30 ASP HA H 4.379 0.014 . 224 30 30 ASP HB3 H 2.708 0.029 . 225 30 30 ASP C C 178.427 0.000 . 226 30 30 ASP CA C 54.047 0.000 . 227 30 30 ASP CB C 39.962 0.011 . 228 30 30 ASP N N 117.166 0.088 . 229 31 31 LEU H H 7.543 0.024 . 230 31 31 LEU HA H 3.491 0.009 . 231 31 31 LEU HG H 0.595 0.006 . 232 31 31 LEU HD2 H 0.562 0.011 . 233 31 31 LEU CA C 56.841 0.076 . 234 31 31 LEU CB C 41.062 0.332 . 235 31 31 LEU CG C 25.469 0.064 . 236 31 31 LEU CD2 C 23.759 0.105 . 237 31 31 LEU N N 123.104 0.070 . 238 32 32 LEU H H 7.947 0.005 . 239 32 32 LEU HA H 3.611 0.009 . 240 32 32 LEU HB3 H 1.307 0.010 . 241 32 32 LEU HG H 0.803 0.014 . 242 32 32 LEU C C 179.120 0.000 . 243 32 32 LEU CA C 58.103 0.083 . 244 32 32 LEU CB C 40.594 0.127 . 245 32 32 LEU CG C 25.404 0.170 . 246 32 32 LEU CD2 C 21.734 0.105 . 247 32 32 LEU N N 117.469 0.003 . 248 33 33 LYS H H 7.189 0.033 . 249 33 33 LYS HA H 4.202 0.018 . 250 33 33 LYS HB3 H 1.910 0.009 . 251 33 33 LYS C C 180.044 0.000 . 252 33 33 LYS CA C 59.081 0.088 . 253 33 33 LYS CB C 31.735 0.101 . 254 33 33 LYS N N 118.074 0.054 . 255 34 34 PHE H H 7.768 0.035 . 256 34 34 PHE HB3 H 3.151 0.000 . 257 34 34 PHE HD1 H 6.812 0.004 . 258 34 34 PHE HD2 H 6.812 0.004 . 259 34 34 PHE HE1 H 7.002 0.011 . 260 34 34 PHE HE2 H 7.002 0.011 . 261 34 34 PHE CA C 60.297 0.106 . 262 34 34 PHE CB C 37.243 0.000 . 263 34 34 PHE N N 122.977 0.027 . 264 35 35 PHE H H 8.560 0.029 . 265 35 35 PHE HA H 3.800 0.025 . 266 35 35 PHE HB3 H 2.897 0.020 . 267 35 35 PHE HD1 H 6.933 0.012 . 268 35 35 PHE HD2 H 6.933 0.012 . 269 35 35 PHE HE1 H 6.637 0.035 . 270 35 35 PHE HE2 H 6.637 0.035 . 271 35 35 PHE C C 176.354 0.000 . 272 35 35 PHE CA C 61.813 0.104 . 273 35 35 PHE CB C 37.165 0.139 . 274 35 35 PHE N N 120.299 0.065 . 275 36 36 ASP H H 8.338 0.021 . 276 36 36 ASP C C 177.087 0.000 . 277 36 36 ASP CA C 58.278 0.000 . 278 36 36 ASP CB C 39.578 0.000 . 279 36 36 ASP N N 119.969 0.060 . 280 37 37 PHE H H 7.860 0.012 . 281 37 37 PHE HB3 H 2.765 0.010 . 282 37 37 PHE HD1 H 7.540 0.011 . 283 37 37 PHE HD2 H 7.540 0.011 . 284 37 37 PHE C C 178.788 0.000 . 285 37 37 PHE CA C 61.416 0.018 . 286 37 37 PHE CB C 38.369 0.000 . 287 37 37 PHE N N 122.901 0.079 . 288 38 38 VAL H H 8.451 0.015 . 289 38 38 VAL HA H 3.100 0.020 . 290 38 38 VAL HB H 2.306 0.009 . 291 38 38 VAL HG1 H 0.698 0.008 . 292 38 38 VAL HG2 H 0.510 0.006 . 293 38 38 VAL C C 176.147 0.000 . 294 38 38 VAL CA C 67.153 0.135 . 295 38 38 VAL CB C 30.606 0.100 . 296 38 38 VAL CG1 C 23.771 0.104 . 297 38 38 VAL CG2 C 20.966 0.084 . 298 38 38 VAL N N 122.329 0.037 . 299 39 39 LYS H H 7.581 0.015 . 300 39 39 LYS HA H 3.473 0.016 . 301 39 39 LYS HB3 H 2.010 0.004 . 302 39 39 LYS HG3 H 1.403 0.020 . 303 39 39 LYS HD3 H 1.580 0.020 . 304 39 39 LYS HE3 H 2.954 0.005 . 305 39 39 LYS C C 176.361 0.000 . 306 39 39 LYS CA C 59.519 0.098 . 307 39 39 LYS CB C 31.628 0.075 . 308 39 39 LYS CG C 24.751 0.123 . 309 39 39 LYS CD C 29.057 0.168 . 310 39 39 LYS CE C 41.934 0.000 . 311 39 39 LYS N N 118.837 0.111 . 312 40 40 ASP H H 8.052 0.006 . 313 40 40 ASP HA H 4.260 0.030 . 314 40 40 ASP HB3 H 2.620 0.011 . 315 40 40 ASP CA C 56.580 0.117 . 316 40 40 ASP CB C 40.977 0.165 . 317 40 40 ASP N N 116.211 0.036 . 318 41 41 THR H H 7.707 0.000 . 319 41 41 THR HG1 H 6.141 0.007 . 320 41 41 THR C C 174.559 0.000 . 321 41 41 THR CA C 64.632 0.000 . 322 41 41 THR CB C 69.314 0.000 . 323 41 41 THR N N 112.456 0.000 . 324 42 42 CYS H H 8.344 0.008 . 325 42 42 CYS CA C 55.865 0.000 . 326 42 42 CYS CB C 28.500 0.000 . 327 42 42 CYS N N 118.067 0.191 . 328 43 43 PRO HA H 3.987 0.000 . 329 43 43 PRO HB3 H 2.445 0.033 . 330 43 43 PRO HG3 H 2.090 0.024 . 331 43 43 PRO HD3 H 3.905 0.034 . 332 43 43 PRO C C 176.688 0.000 . 333 43 43 PRO CA C 65.206 0.126 . 334 43 43 PRO CB C 30.767 0.176 . 335 43 43 PRO CG C 27.177 0.068 . 336 43 43 PRO CD C 50.504 0.226 . 337 44 44 TRP H H 6.632 0.006 . 338 44 44 TRP HA H 4.361 0.042 . 339 44 44 TRP HE1 H 9.959 0.003 . 340 44 44 TRP HE3 H 7.487 0.000 . 341 44 44 TRP HZ2 H 7.042 0.000 . 342 44 44 TRP HZ3 H 6.794 0.000 . 343 44 44 TRP C C 176.982 0.000 . 344 44 44 TRP CA C 61.758 0.000 . 345 44 44 TRP CB C 27.771 0.039 . 346 44 44 TRP N N 113.805 0.043 . 347 44 44 TRP NE1 N 128.378 0.000 . 348 45 45 PHE H H 7.302 0.007 . 349 45 45 PHE HA H 4.043 0.012 . 350 45 45 PHE HD1 H 6.785 0.014 . 351 45 45 PHE HD2 H 6.785 0.014 . 352 45 45 PHE HE1 H 6.932 0.000 . 353 45 45 PHE HE2 H 6.932 0.000 . 354 45 45 PHE CA C 62.990 0.104 . 355 45 45 PHE CB C 35.109 0.000 . 356 45 45 PHE N N 123.019 0.039 . 357 46 46 PRO HA H 4.015 0.009 . 358 46 46 PRO HB3 H 2.558 0.000 . 359 46 46 PRO HG3 H 2.073 0.031 . 360 46 46 PRO HD3 H 3.369 0.010 . 361 46 46 PRO C C 176.462 0.000 . 362 46 46 PRO CA C 64.582 0.117 . 363 46 46 PRO CB C 30.254 0.000 . 364 46 46 PRO CG C 27.839 0.000 . 365 46 46 PRO CD C 49.287 0.120 . 366 47 47 GLN H H 6.543 0.024 . 367 47 47 GLN HA H 3.940 0.005 . 368 47 47 GLN HB3 H 2.114 0.016 . 369 47 47 GLN C C 177.234 0.000 . 370 47 47 GLN CA C 58.328 0.167 . 371 47 47 GLN CB C 28.471 0.196 . 372 47 47 GLN CG C 33.750 0.000 . 373 47 47 GLN N N 114.404 0.183 . 374 48 48 GLU H H 7.710 0.010 . 375 48 48 GLU HA H 4.085 0.012 . 376 48 48 GLU HB3 H 2.132 0.035 . 377 48 48 GLU HG3 H 2.556 0.014 . 378 48 48 GLU C C 179.130 0.000 . 379 48 48 GLU CA C 58.973 0.000 . 380 48 48 GLU CB C 28.720 0.100 . 381 48 48 GLU CG C 33.532 0.000 . 382 48 48 GLU N N 117.356 0.057 . 383 49 49 GLY H H 7.296 0.013 . 384 49 49 GLY HA2 H 3.577 0.000 . 385 49 49 GLY C C 171.006 0.000 . 386 49 49 GLY CA C 47.085 0.016 . 387 49 49 GLY N N 105.456 0.073 . 388 50 50 THR H H 7.599 0.006 . 389 50 50 THR HA H 4.248 0.020 . 390 50 50 THR HB H 3.511 0.008 . 391 50 50 THR HG2 H 1.135 0.025 . 392 50 50 THR CA C 61.830 0.088 . 393 50 50 THR CB C 70.692 0.184 . 394 50 50 THR CG2 C 21.213 0.098 . 395 50 50 THR N N 114.015 0.087 . 396 51 51 ILE HA H 4.135 0.019 . 397 51 51 ILE HB H 1.986 0.011 . 398 51 51 ILE HG13 H 1.265 0.031 . 399 51 51 ILE HG2 H 0.624 0.014 . 400 51 51 ILE HD1 H 0.622 0.011 . 401 51 51 ILE C C 172.608 0.000 . 402 51 51 ILE CA C 59.075 0.181 . 403 51 51 ILE CB C 35.416 0.131 . 404 51 51 ILE CG1 C 26.517 0.135 . 405 51 51 ILE CG2 C 17.761 0.189 . 406 51 51 ILE CD1 C 12.480 0.105 . 407 52 52 ASP H H 7.176 0.026 . 408 52 52 ASP HA H 4.625 0.040 . 409 52 52 ASP HB3 H 2.721 0.005 . 410 52 52 ASP C C 175.770 0.000 . 411 52 52 ASP CA C 51.634 0.164 . 412 52 52 ASP CB C 42.528 0.012 . 413 52 52 ASP N N 121.859 0.174 . 414 53 53 ILE H H 8.777 0.018 . 415 53 53 ILE HA H 4.150 0.014 . 416 53 53 ILE HB H 1.941 0.021 . 417 53 53 ILE HG13 H 1.555 0.014 . 418 53 53 ILE HG2 H 1.055 0.007 . 419 53 53 ILE HD1 H 0.982 0.020 . 420 53 53 ILE C C 176.961 0.000 . 421 53 53 ILE CA C 61.899 0.117 . 422 53 53 ILE CB C 37.883 0.065 . 423 53 53 ILE CG1 C 28.325 0.110 . 424 53 53 ILE CG2 C 17.964 0.091 . 425 53 53 ILE CD1 C 13.370 0.110 . 426 53 53 ILE N N 119.549 0.071 . 427 54 54 LYS H H 8.106 0.010 . 428 54 54 LYS HA H 4.116 0.005 . 429 54 54 LYS HB3 H 1.907 0.011 . 430 54 54 LYS C C 180.448 0.000 . 431 54 54 LYS CA C 59.934 0.087 . 432 54 54 LYS CB C 31.604 0.000 . 433 54 54 LYS CG C 24.942 0.000 . 434 54 54 LYS CD C 29.217 0.000 . 435 54 54 LYS CE C 41.935 0.000 . 436 54 54 LYS N N 123.515 0.048 . 437 55 55 ARG H H 9.183 0.004 . 438 55 55 ARG HA H 4.422 0.003 . 439 55 55 ARG HB3 H 2.795 0.016 . 440 55 55 ARG HG3 H 1.427 0.000 . 441 55 55 ARG C C 179.158 0.000 . 442 55 55 ARG CA C 59.726 0.103 . 443 55 55 ARG CB C 37.368 0.000 . 444 55 55 ARG N N 120.371 0.041 . 445 56 56 TRP H H 8.928 0.009 . 446 56 56 TRP HA H 4.747 0.005 . 447 56 56 TRP HB3 H 3.308 0.015 . 448 56 56 TRP HZ2 H 7.270 0.040 . 449 56 56 TRP HZ3 H 6.655 0.032 . 450 56 56 TRP HH2 H 7.034 0.049 . 451 56 56 TRP C C 179.954 0.000 . 452 56 56 TRP CA C 60.105 0.000 . 453 56 56 TRP CB C 29.997 0.000 . 454 56 56 TRP N N 120.759 0.082 . 455 57 57 ARG H H 9.221 0.030 . 456 57 57 ARG HA H 4.406 0.006 . 457 57 57 ARG HB3 H 2.178 0.006 . 458 57 57 ARG C C 178.101 0.000 . 459 57 57 ARG CA C 60.198 0.121 . 460 57 57 ARG CB C 29.585 0.109 . 461 57 57 ARG N N 122.194 0.111 . 462 58 58 ARG H H 7.605 0.002 . 463 58 58 ARG HA H 4.186 0.003 . 464 58 58 ARG HB3 H 2.191 0.013 . 465 58 58 ARG C C 179.445 0.000 . 466 58 58 ARG CA C 59.832 0.048 . 467 58 58 ARG CB C 29.753 0.000 . 468 58 58 ARG N N 120.674 0.056 . 469 59 59 VAL H H 7.819 0.007 . 470 59 59 VAL HA H 3.675 0.005 . 471 59 59 VAL HB H 1.489 0.031 . 472 59 59 VAL HG1 H 0.445 0.009 . 473 59 59 VAL HG2 H -0.415 0.006 . 474 59 59 VAL C C 176.565 0.000 . 475 59 59 VAL CA C 58.263 0.000 . 476 59 59 VAL CB C 30.785 0.059 . 477 59 59 VAL CG1 C 20.434 0.073 . 478 59 59 VAL CG2 C 22.735 0.088 . 479 59 59 VAL N N 121.833 0.081 . 480 60 60 GLY H H 7.540 0.010 . 481 60 60 GLY HA2 H 2.467 0.050 . 482 60 60 GLY HA3 H 4.312 0.000 . 483 60 60 GLY C C 175.923 0.000 . 484 60 60 GLY CA C 45.951 0.000 . 485 60 60 GLY N N 106.521 0.054 . 486 61 61 ASP H H 8.197 0.003 . 487 61 61 ASP HA H 4.261 0.006 . 488 61 61 ASP HB3 H 2.695 0.016 . 489 61 61 ASP C C 178.537 0.000 . 490 61 61 ASP CA C 56.907 0.050 . 491 61 61 ASP CB C 39.653 0.138 . 492 61 61 ASP N N 123.066 0.030 . 493 62 62 CYS H H 7.858 0.021 . 494 62 62 CYS C C 177.082 0.000 . 495 62 62 CYS CA C 62.380 0.094 . 496 62 62 CYS CB C 26.011 0.025 . 497 62 62 CYS N N 121.005 0.044 . 498 63 63 PHE H H 8.530 0.011 . 499 63 63 PHE HA H 4.117 0.011 . 500 63 63 PHE HE1 H 7.258 0.044 . 501 63 63 PHE HE2 H 7.258 0.044 . 502 63 63 PHE C C 178.081 0.000 . 503 63 63 PHE CA C 57.843 0.200 . 504 63 63 PHE CB C 36.605 0.071 . 505 63 63 PHE N N 119.361 0.299 . 506 64 64 GLN H H 8.236 0.003 . 507 64 64 GLN HA H 3.887 0.028 . 508 64 64 GLN HB2 H 2.011 0.013 . 509 64 64 GLN HB3 H 2.209 0.031 . 510 64 64 GLN HG3 H 2.471 0.000 . 511 64 64 GLN C C 177.645 0.000 . 512 64 64 GLN CA C 59.094 0.094 . 513 64 64 GLN CB C 28.337 0.134 . 514 64 64 GLN CG C 33.622 0.134 . 515 64 64 GLN N N 118.829 0.092 . 516 65 65 ASP H H 8.257 0.003 . 517 65 65 ASP HA H 4.481 0.034 . 518 65 65 ASP HB3 H 2.800 0.014 . 519 65 65 ASP CA C 57.301 0.089 . 520 65 65 ASP CB C 40.773 0.149 . 521 65 65 ASP N N 120.234 0.092 . 522 66 66 TYR HA H 4.598 0.007 . 523 66 66 TYR HB3 H 3.258 0.038 . 524 66 66 TYR HD1 H 7.237 0.035 . 525 66 66 TYR HD2 H 7.237 0.035 . 526 66 66 TYR HE1 H 6.894 0.000 . 527 66 66 TYR HE2 H 6.894 0.000 . 528 66 66 TYR C C 178.524 0.000 . 529 66 66 TYR CA C 60.355 0.116 . 530 66 66 TYR CB C 37.960 0.073 . 531 67 67 TYR H H 9.083 0.007 . 532 67 67 TYR HA H 4.044 0.006 . 533 67 67 TYR HB3 H 3.306 0.039 . 534 67 67 TYR HE1 H 6.580 0.025 . 535 67 67 TYR HE2 H 6.580 0.025 . 536 67 67 TYR C C 178.220 0.000 . 537 67 67 TYR CA C 61.726 0.141 . 538 67 67 TYR CB C 38.932 0.127 . 539 67 67 TYR N N 122.741 0.038 . 540 68 68 ASN H H 8.796 0.003 . 541 68 68 ASN HA H 4.384 0.013 . 542 68 68 ASN HB3 H 2.984 0.064 . 543 68 68 ASN C C 176.633 0.000 . 544 68 68 ASN CA C 55.293 0.087 . 545 68 68 ASN CB C 37.782 0.000 . 546 68 68 ASN N N 118.530 0.093 . 547 69 69 THR H H 7.960 0.007 . 548 69 69 THR HA H 3.872 0.021 . 549 69 69 THR HB H 3.605 0.012 . 550 69 69 THR HG2 H 0.313 0.003 . 551 69 69 THR C C 174.832 0.000 . 552 69 69 THR CA C 65.224 0.130 . 553 69 69 THR CB C 69.348 0.081 . 554 69 69 THR CG2 C 20.424 0.060 . 555 69 69 THR N N 114.328 0.064 . 556 70 70 PHE H H 8.591 0.030 . 557 70 70 PHE HA H 4.626 0.000 . 558 70 70 PHE HB3 H 2.708 0.000 . 559 70 70 PHE HD1 H 7.173 0.027 . 560 70 70 PHE HD2 H 7.173 0.027 . 561 70 70 PHE C C 176.495 0.000 . 562 70 70 PHE CA C 58.409 0.099 . 563 70 70 PHE CB C 40.742 0.104 . 564 70 70 PHE N N 118.107 0.020 . 565 71 71 GLY H H 7.893 0.014 . 566 71 71 GLY HA2 H 3.502 0.000 . 567 71 71 GLY CA C 44.684 0.000 . 568 71 71 GLY N N 109.309 0.054 . 569 72 72 PRO HA H 4.691 0.009 . 570 72 72 PRO HB3 H 2.449 0.019 . 571 72 72 PRO HG3 H 2.021 0.032 . 572 72 72 PRO HD3 H 3.277 0.019 . 573 72 72 PRO C C 177.772 0.000 . 574 72 72 PRO CA C 63.458 0.138 . 575 72 72 PRO CB C 31.823 0.164 . 576 72 72 PRO CG C 26.996 0.108 . 577 72 72 PRO CD C 49.900 0.172 . 578 73 73 GLU H H 8.594 0.006 . 579 73 73 GLU HA H 4.041 0.013 . 580 73 73 GLU HB3 H 1.991 0.005 . 581 73 73 GLU HG3 H 2.450 0.009 . 582 73 73 GLU C C 177.236 0.000 . 583 73 73 GLU CA C 58.570 0.169 . 584 73 73 GLU CB C 28.853 0.103 . 585 73 73 GLU CG C 36.141 0.135 . 586 73 73 GLU N N 117.421 0.080 . 587 74 74 LYS H H 7.493 0.019 . 588 74 74 LYS HA H 4.381 0.019 . 589 74 74 LYS HB3 H 1.613 0.017 . 590 74 74 LYS HG3 H 1.296 0.004 . 591 74 74 LYS HD3 H 1.975 0.006 . 592 74 74 LYS C C 175.662 0.000 . 593 74 74 LYS CA C 55.263 0.156 . 594 74 74 LYS CB C 33.891 0.170 . 595 74 74 LYS CG C 24.690 0.000 . 596 74 74 LYS CD C 27.538 0.000 . 597 74 74 LYS CE C 42.013 0.000 . 598 74 74 LYS N N 116.846 0.101 . 599 75 75 VAL H H 7.342 0.020 . 600 75 75 VAL HA H 4.413 0.035 . 601 75 75 VAL HB H 2.195 0.021 . 602 75 75 VAL HG2 H 0.511 0.010 . 603 75 75 VAL CA C 58.438 0.061 . 604 75 75 VAL CB C 33.763 0.140 . 605 75 75 VAL CG2 C 20.968 0.130 . 606 75 75 VAL N N 118.056 0.054 . 607 76 76 PRO HA H 4.585 0.003 . 608 76 76 PRO HB3 H 2.256 0.011 . 609 76 76 PRO HG3 H 1.735 0.000 . 610 76 76 PRO HD3 H 2.718 0.007 . 611 76 76 PRO C C 178.543 0.000 . 612 76 76 PRO CA C 61.911 0.157 . 613 76 76 PRO CB C 32.035 0.128 . 614 76 76 PRO CG C 26.944 0.000 . 615 76 76 PRO CD C 50.047 0.095 . 616 77 77 VAL H H 8.604 0.006 . 617 77 77 VAL HA H 3.921 0.007 . 618 77 77 VAL HB H 2.223 0.015 . 619 77 77 VAL HG2 H 1.071 0.030 . 620 77 77 VAL CA C 65.277 0.158 . 621 77 77 VAL CB C 31.316 0.120 . 622 77 77 VAL CG2 C 20.849 0.116 . 623 77 77 VAL N N 119.825 0.046 . 624 78 78 THR H H 7.380 0.012 . 625 78 78 THR HA H 3.914 0.021 . 626 78 78 THR HB H 3.883 0.024 . 627 78 78 THR HG2 H 1.112 0.020 . 628 78 78 THR C C 175.732 0.000 . 629 78 78 THR CA C 62.803 0.112 . 630 78 78 THR CB C 68.125 0.116 . 631 78 78 THR CG2 C 22.019 0.040 . 632 78 78 THR N N 109.390 0.098 . 633 79 79 ALA H H 7.811 0.006 . 634 79 79 ALA HA H 4.001 0.009 . 635 79 79 ALA HB H 0.808 0.032 . 636 79 79 ALA C C 179.527 0.000 . 637 79 79 ALA CA C 55.091 0.036 . 638 79 79 ALA CB C 17.561 0.129 . 639 79 79 ALA N N 123.661 0.084 . 640 80 80 PHE H H 7.306 0.016 . 641 80 80 PHE HA H 4.452 0.008 . 642 80 80 PHE HB3 H 2.961 0.035 . 643 80 80 PHE HD1 H 6.935 0.000 . 644 80 80 PHE HD2 H 6.935 0.000 . 645 80 80 PHE C C 178.586 0.000 . 646 80 80 PHE CA C 61.655 0.111 . 647 80 80 PHE CB C 37.694 0.139 . 648 80 80 PHE N N 114.258 0.031 . 649 81 81 SER H H 7.733 0.015 . 650 81 81 SER CA C 61.824 0.000 . 651 81 81 SER N N 116.865 0.059 . 652 82 82 TYR H H 8.151 0.005 . 653 82 82 TYR HA H 4.133 0.000 . 654 82 82 TYR HB3 H 1.588 0.002 . 655 82 82 TYR HD1 H 7.455 0.020 . 656 82 82 TYR HD2 H 7.455 0.020 . 657 82 82 TYR HE1 H 6.558 0.000 . 658 82 82 TYR HE2 H 6.558 0.000 . 659 82 82 TYR C C 177.701 0.000 . 660 82 82 TYR CA C 60.027 0.079 . 661 82 82 TYR CB C 34.104 0.038 . 662 82 82 TYR N N 121.932 0.058 . 663 83 83 TRP H H 8.645 0.021 . 664 83 83 TRP HA H 4.436 0.018 . 665 83 83 TRP HB3 H 3.634 0.004 . 666 83 83 TRP CA C 63.975 0.095 . 667 83 83 TRP CB C 28.577 0.094 . 668 83 83 TRP N N 120.817 0.057 . 669 84 84 ASN H H 8.375 0.002 . 670 84 84 ASN HA H 4.230 0.010 . 671 84 84 ASN HB3 H 2.911 0.009 . 672 84 84 ASN C C 176.140 0.000 . 673 84 84 ASN CA C 56.683 0.016 . 674 84 84 ASN CB C 39.116 0.067 . 675 84 84 ASN N N 120.262 0.003 . 676 85 85 LEU H H 7.751 0.013 . 677 85 85 LEU HA H 4.054 0.012 . 678 85 85 LEU HB3 H 1.767 0.022 . 679 85 85 LEU HG H 1.750 0.022 . 680 85 85 LEU HD2 H 0.803 0.022 . 681 85 85 LEU C C 178.368 0.000 . 682 85 85 LEU CA C 58.228 0.112 . 683 85 85 LEU CB C 41.576 0.155 . 684 85 85 LEU CG C 26.051 0.075 . 685 85 85 LEU CD2 C 25.379 0.232 . 686 85 85 LEU N N 121.884 0.032 . 687 86 86 ILE H H 7.953 0.026 . 688 86 86 ILE HA H 3.462 0.013 . 689 86 86 ILE HB H 1.976 0.013 . 690 86 86 ILE HG13 H 1.444 0.029 . 691 86 86 ILE HG2 H -0.491 0.011 . 692 86 86 ILE HD1 H 0.820 0.019 . 693 86 86 ILE C C 176.809 0.000 . 694 86 86 ILE CA C 61.345 0.135 . 695 86 86 ILE CB C 34.099 0.245 . 696 86 86 ILE CG1 C 27.499 0.158 . 697 86 86 ILE CG2 C 16.252 0.101 . 698 86 86 ILE CD1 C 9.236 0.101 . 699 86 86 ILE N N 116.825 0.076 . 700 87 87 LYS H H 7.876 0.025 . 701 87 87 LYS HA H 3.231 0.025 . 702 87 87 LYS HB3 H 0.791 0.026 . 703 87 87 LYS HG3 H 1.747 0.028 . 704 87 87 LYS C C 177.221 0.000 . 705 87 87 LYS CA C 60.033 0.090 . 706 87 87 LYS CB C 31.005 0.025 . 707 87 87 LYS CG C 23.958 0.000 . 708 87 87 LYS CD C 29.007 0.000 . 709 87 87 LYS CE C 42.209 0.000 . 710 87 87 LYS N N 121.846 0.015 . 711 88 88 GLU H H 7.679 0.015 . 712 88 88 GLU HA H 3.861 0.006 . 713 88 88 GLU HB3 H 2.044 0.030 . 714 88 88 GLU HG3 H 2.260 0.016 . 715 88 88 GLU C C 178.810 0.000 . 716 88 88 GLU CA C 58.949 0.165 . 717 88 88 GLU CB C 29.221 0.083 . 718 88 88 GLU CG C 35.801 0.170 . 719 88 88 GLU N N 116.331 0.036 . 720 89 89 LEU H H 7.441 0.016 . 721 89 89 LEU HA H 3.909 0.006 . 722 89 89 LEU HB3 H 1.225 0.033 . 723 89 89 LEU HG H 0.641 0.007 . 724 89 89 LEU HD2 H 0.623 0.012 . 725 89 89 LEU CA C 57.688 0.086 . 726 89 89 LEU CB C 41.436 0.117 . 727 89 89 LEU CG C 25.580 0.167 . 728 89 89 LEU CD2 C 22.749 0.120 . 729 89 89 LEU N N 118.090 0.020 . 730 90 90 ILE HA H 3.344 0.036 . 731 90 90 ILE HB H 1.979 0.028 . 732 90 90 ILE HG13 H 1.620 0.006 . 733 90 90 ILE HG2 H 0.607 0.019 . 734 90 90 ILE HD1 H 0.024 0.015 . 735 90 90 ILE CA C 65.082 0.106 . 736 90 90 ILE CB C 37.556 0.161 . 737 90 90 ILE CG1 C 28.139 0.146 . 738 90 90 ILE CG2 C 17.242 0.134 . 739 90 90 ILE CD1 C 13.251 0.140 . 740 91 91 ASP H H 8.360 0.000 . 741 91 91 ASP HA H 3.894 0.000 . 742 91 91 ASP CA C 57.678 0.000 . 743 91 91 ASP CB C 40.797 0.251 . 744 91 91 ASP N N 120.807 0.000 . 745 92 92 LYS H H 7.523 0.007 . 746 92 92 LYS HB3 H 1.898 0.045 . 747 92 92 LYS CA C 54.600 0.000 . 748 92 92 LYS CB C 32.014 0.104 . 749 92 92 LYS N N 116.889 0.032 . 750 93 93 LYS HA H 4.541 0.000 . 751 93 93 LYS HB3 H 1.753 0.000 . 752 93 93 LYS HG3 H 1.489 0.000 . 753 93 93 LYS HD3 H 1.641 0.000 . 754 93 93 LYS HE3 H 3.067 0.000 . 755 93 93 LYS CA C 55.483 0.400 . 756 93 93 LYS CB C 31.947 0.295 . 757 93 93 LYS CG C 24.774 0.000 . 758 93 93 LYS CD C 29.088 0.000 . 759 93 93 LYS CE C 41.974 0.000 . 760 94 94 GLU H H 8.219 0.004 . 761 94 94 GLU HA H 4.283 0.021 . 762 94 94 GLU HB3 H 2.005 0.002 . 763 94 94 GLU C C 175.613 0.000 . 764 94 94 GLU CA C 56.296 0.350 . 765 94 94 GLU CB C 29.415 0.119 . 766 94 94 GLU CG C 36.090 0.000 . 767 94 94 GLU N N 114.833 0.003 . 768 95 95 VAL H H 8.003 0.002 . 769 95 95 VAL HA H 3.773 0.003 . 770 95 95 VAL HB H 2.065 0.006 . 771 95 95 VAL HG2 H 0.881 0.027 . 772 95 95 VAL CA C 62.257 0.043 . 773 95 95 VAL CB C 32.047 0.238 . 774 95 95 VAL CG2 C 20.293 0.000 . 775 95 95 VAL N N 121.304 0.052 . 776 96 96 ASN H H 7.721 0.000 . 777 96 96 ASN N N 120.424 0.000 . 778 97 97 PRO HA H 4.319 0.008 . 779 97 97 PRO HB3 H 2.402 0.013 . 780 97 97 PRO HD3 H 3.678 0.006 . 781 97 97 PRO C C 179.088 0.000 . 782 97 97 PRO CA C 64.962 0.150 . 783 97 97 PRO CB C 32.035 0.065 . 784 97 97 PRO CD C 49.827 0.053 . 785 98 98 GLN H H 8.351 0.036 . 786 98 98 GLN HA H 3.952 0.011 . 787 98 98 GLN HB3 H 2.033 0.015 . 788 98 98 GLN HG3 H 2.427 0.018 . 789 98 98 GLN C C 179.272 0.000 . 790 98 98 GLN CA C 58.568 0.113 . 791 98 98 GLN CB C 28.378 0.173 . 792 98 98 GLN CG C 33.467 0.038 . 793 98 98 GLN N N 117.793 0.112 . 794 99 99 VAL H H 7.901 0.025 . 795 99 99 VAL HA H 3.440 0.011 . 796 99 99 VAL HB H 2.139 0.017 . 797 99 99 VAL HG1 H 0.858 0.010 . 798 99 99 VAL HG2 H 0.826 0.023 . 799 99 99 VAL CA C 66.413 0.069 . 800 99 99 VAL CB C 31.574 0.188 . 801 99 99 VAL CG1 C 21.855 0.147 . 802 99 99 VAL CG2 C 21.664 0.038 . 803 99 99 VAL N N 121.247 0.036 . 804 100 100 MET H H 8.306 0.002 . 805 100 100 MET N N 119.548 0.069 . 806 101 101 ALA H H 7.900 0.002 . 807 101 101 ALA HA H 4.218 0.009 . 808 101 101 ALA HB H 1.408 0.011 . 809 101 101 ALA C C 179.599 0.000 . 810 101 101 ALA CA C 54.671 0.079 . 811 101 101 ALA CB C 17.562 0.118 . 812 101 101 ALA N N 119.281 0.254 . 813 102 102 ALA H H 7.559 0.016 . 814 102 102 ALA HA H 4.004 0.004 . 815 102 102 ALA HB H 1.306 0.018 . 816 102 102 ALA C C 180.970 0.000 . 817 102 102 ALA CA C 55.013 0.080 . 818 102 102 ALA CB C 17.422 0.088 . 819 102 102 ALA N N 119.533 0.015 . 820 103 103 VAL H H 8.851 0.007 . 821 103 103 VAL HA H 4.087 0.017 . 822 103 103 VAL HB H 2.051 0.037 . 823 103 103 VAL HG2 H 0.824 0.018 . 824 103 103 VAL C C 175.666 0.000 . 825 103 103 VAL CA C 61.850 0.075 . 826 103 103 VAL CB C 32.576 0.094 . 827 103 103 VAL CG2 C 20.650 0.096 . 828 103 103 VAL N N 122.669 0.025 . 829 104 104 ALA H H 8.492 0.011 . 830 104 104 ALA HA H 4.196 0.011 . 831 104 104 ALA HB H 1.507 0.033 . 832 104 104 ALA CA C 55.054 0.103 . 833 104 104 ALA CB C 17.671 0.107 . 834 104 104 ALA N N 122.408 0.004 . 835 105 105 GLN H H 8.394 0.003 . 836 105 105 GLN HA H 4.281 0.000 . 837 105 105 GLN HB3 H 1.835 0.000 . 838 105 105 GLN CA C 58.632 0.000 . 839 105 105 GLN N N 116.625 0.049 . 840 106 106 THR H H 7.896 0.022 . 841 106 106 THR C C 175.469 0.000 . 842 106 106 THR CB C 68.652 0.000 . 843 106 106 THR N N 116.345 0.038 . 844 107 107 GLU H H 8.415 0.003 . 845 107 107 GLU HA H 4.241 0.002 . 846 107 107 GLU HB3 H 1.921 0.023 . 847 107 107 GLU C C 176.331 0.000 . 848 107 107 GLU CA C 56.621 0.052 . 849 107 107 GLU CB C 30.004 0.007 . 850 107 107 GLU CG C 36.010 0.000 . 851 107 107 GLU N N 122.744 0.024 . 852 108 108 GLU H H 8.334 0.010 . 853 108 108 GLU HA H 4.184 0.006 . 854 108 108 GLU HB3 H 1.865 0.035 . 855 108 108 GLU HG3 H 2.166 0.007 . 856 108 108 GLU C C 176.404 0.000 . 857 108 108 GLU CA C 56.721 0.019 . 858 108 108 GLU CB C 29.770 0.235 . 859 108 108 GLU CG C 35.919 0.067 . 860 108 108 GLU N N 121.994 0.035 . 861 109 109 ILE H H 7.716 0.013 . 862 109 109 ILE HA H 4.052 0.006 . 863 109 109 ILE HB H 1.810 0.005 . 864 109 109 ILE HG12 H 1.141 0.021 . 865 109 109 ILE HG13 H 1.435 0.002 . 866 109 109 ILE HG2 H 0.848 0.012 . 867 109 109 ILE HD1 H 0.804 0.006 . 868 109 109 ILE CA C 64.820 0.064 . 869 109 109 ILE CG1 C 27.130 0.067 . 870 109 109 ILE CG2 C 17.281 0.114 . 871 109 109 ILE CD1 C 12.500 0.046 . 872 109 109 ILE N N 119.542 0.082 . 873 110 110 LEU H H 8.187 0.013 . 874 110 110 LEU HA H 4.295 0.010 . 875 110 110 LEU HB3 H 1.583 0.020 . 876 110 110 LEU HG H 1.516 0.051 . 877 110 110 LEU C C 177.275 0.000 . 878 110 110 LEU CA C 55.103 0.149 . 879 110 110 LEU CB C 41.929 0.045 . 880 110 110 LEU CG C 26.804 0.113 . 881 110 110 LEU CD2 C 23.837 0.112 . 882 110 110 LEU N N 125.608 0.024 . 883 111 111 LYS H H 8.206 0.007 . 884 111 111 LYS HA H 4.278 0.005 . 885 111 111 LYS HB3 H 1.794 0.016 . 886 111 111 LYS HG3 H 1.381 0.028 . 887 111 111 LYS HD3 H 1.637 0.010 . 888 111 111 LYS C C 176.606 0.000 . 889 111 111 LYS CA C 56.125 0.114 . 890 111 111 LYS CB C 32.423 0.167 . 891 111 111 LYS CG C 24.568 0.065 . 892 111 111 LYS CD C 28.947 0.145 . 893 111 111 LYS CE C 41.930 0.026 . 894 111 111 LYS N N 122.154 0.059 . 895 112 112 SER H H 8.217 0.013 . 896 112 112 SER HA H 4.395 0.002 . 897 112 112 SER HB2 H 3.840 0.000 . 898 112 112 SER HB3 H 3.839 0.000 . 899 112 112 SER C C 175.168 0.000 . 900 112 112 SER CA C 58.455 0.177 . 901 112 112 SER CB C 63.495 0.035 . 902 112 112 SER N N 116.381 0.278 . 903 113 113 ASN H H 7.950 0.006 . 904 113 113 ASN HA H 4.699 0.016 . 905 113 113 ASN HB3 H 2.758 0.024 . 906 113 113 ASN C C 175.552 0.000 . 907 113 113 ASN CA C 53.592 0.219 . 908 113 113 ASN CB C 38.621 0.111 . 909 113 113 ASN N N 119.798 0.034 . 910 114 114 SER H H 7.970 0.007 . 911 114 114 SER HA H 4.382 0.000 . 912 114 114 SER HB3 H 3.862 0.022 . 913 114 114 SER C C 174.558 0.000 . 914 114 114 SER CA C 58.919 0.013 . 915 114 114 SER CB C 63.494 0.000 . 916 114 114 SER N N 115.430 0.016 . 917 115 115 GLN H H 8.382 0.002 . 918 115 115 GLN HA H 4.347 0.000 . 919 115 115 GLN HB3 H 2.088 0.026 . 920 115 115 GLN C C 176.246 0.000 . 921 115 115 GLN CA C 56.036 0.036 . 922 115 115 GLN CB C 30.006 0.000 . 923 115 115 GLN N N 121.973 0.040 . 924 116 116 THR H H 8.070 0.005 . 925 116 116 THR HA H 4.238 0.013 . 926 116 116 THR HB H 4.165 0.010 . 927 116 116 THR C C 174.276 0.000 . 928 116 116 THR CA C 62.221 0.088 . 929 116 116 THR CB C 69.344 0.075 . 930 116 116 THR N N 114.701 0.054 . 931 117 117 ASP H H 8.288 0.007 . 932 117 117 ASP HA H 4.575 0.004 . 933 117 117 ASP HB3 H 2.691 0.015 . 934 117 117 ASP C C 176.241 0.000 . 935 117 117 ASP CA C 54.286 0.109 . 936 117 117 ASP CB C 40.609 0.037 . 937 117 117 ASP N N 122.566 0.014 . 938 118 118 LEU H H 8.088 0.004 . 939 118 118 LEU HA H 4.163 0.015 . 940 118 118 LEU HB3 H 1.537 0.021 . 941 118 118 LEU HG H 0.836 0.022 . 942 118 118 LEU HD2 H 0.756 0.040 . 943 118 118 LEU C C 177.637 0.000 . 944 118 118 LEU CA C 54.249 0.000 . 945 118 118 LEU CB C 41.964 0.043 . 946 118 118 LEU CG C 24.750 0.066 . 947 118 118 LEU CD2 C 23.080 0.100 . 948 118 118 LEU N N 122.118 0.029 . 949 119 119 GLU H H 8.134 0.005 . 950 119 119 GLU HA H 4.086 0.018 . 951 119 119 GLU C C 176.265 0.000 . 952 119 119 GLU CA C 56.569 0.073 . 953 119 119 GLU CB C 29.486 0.105 . 954 119 119 GLU CG C 35.896 0.000 . 955 119 119 GLU N N 119.527 0.051 . 956 120 120 HIS H H 8.134 0.003 . 957 120 120 HIS HA H 4.485 0.000 . 958 120 120 HIS HB3 H 3.057 0.000 . 959 120 120 HIS CA C 55.422 0.011 . 960 120 120 HIS CB C 28.628 0.011 . 961 120 120 HIS N N 118.076 0.067 . 962 121 121 HIS H H 8.372 0.002 . 963 121 121 HIS HA H 4.242 0.017 . 964 121 121 HIS CA C 56.732 0.184 . 965 121 121 HIS N N 119.323 0.036 . 966 122 122 HIS H H 7.900 0.006 . 967 122 122 HIS CA C 57.036 0.000 . 968 122 122 HIS CB C 29.923 0.000 . 969 122 122 HIS N N 126.032 0.063 . 970 123 123 HIS H H 8.595 0.003 . 971 123 123 HIS HA H 4.595 0.008 . 972 123 123 HIS HB3 H 3.097 0.024 . 973 123 123 HIS CA C 55.372 0.026 . 974 123 123 HIS CB C 29.165 0.111 . 975 123 123 HIS N N 121.012 0.000 . 976 124 124 HIS H H 8.558 0.004 . 977 124 124 HIS CA C 57.380 0.052 . 978 124 124 HIS CB C 35.491 0.000 . 979 124 124 HIS N N 120.337 0.053 . 980 125 125 HIS H H 8.262 0.007 . 981 125 125 HIS HA H 4.405 0.004 . 982 125 125 HIS HB3 H 3.048 0.000 . 983 125 125 HIS CA C 56.880 0.012 . 984 125 125 HIS CB C 29.536 0.157 . 985 125 125 HIS N N 120.095 0.040 . stop_ save_