data_10118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H 13C and 15N Chemical Shift Assignments for C-terminal domain of PH0471 ; _BMRB_accession_number 10118 _BMRB_flat_file_name bmr10118.str _Entry_type original _Submission_date 2007-03-07 _Accession_date 2007-03-07 _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 Kuwahara Yohta . . 2 Ohno Ayako . . 3 Morii Taichi . . 4 Tochio Hidehito . . 5 Shirakawa Masahiro . . 6 Hiroaki Hidekazu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 456 "13C chemical shifts" 270 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-21 update BMRB 'update entry citation' 2008-09-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of the C-terminal domain of NfeD reveals a novel membrane-anchored OB-fold' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18687870 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuwahara Yohta . . 2 Ohno Ayako . . 3 Morii Taichi . . 4 Yokoyama Hideshi . . 5 Matsui Ikuo . . 6 Tochio Hidehito . . 7 Shirakawa Masahiro . . 8 Hiroaki Hidekazu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1915 _Page_last 1924 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PH0471 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PH0471_C-terminal_domain $PH0471_C-terminal_domain stop_ _System_molecular_weight 9182 _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PH0471_C-terminal_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PH0471 C-terminal domain' _Molecular_mass 8360 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; RRETTDIGGGKYTFELKGKV GKVVKIAEDHYLVEVEGDKW IAYSDEKLSLGDRVMVVDVD GLKLKVKRIPPQLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 72 ARG 2 73 ARG 3 74 GLU 4 75 THR 5 76 THR 6 77 ASP 7 78 ILE 8 79 GLY 9 80 GLY 10 81 GLY 11 82 LYS 12 83 TYR 13 84 THR 14 85 PHE 15 86 GLU 16 87 LEU 17 88 LYS 18 89 GLY 19 90 LYS 20 91 VAL 21 92 GLY 22 93 LYS 23 94 VAL 24 95 VAL 25 96 LYS 26 97 ILE 27 98 ALA 28 99 GLU 29 100 ASP 30 101 HIS 31 102 TYR 32 103 LEU 33 104 VAL 34 105 GLU 35 106 VAL 36 107 GLU 37 108 GLY 38 109 ASP 39 110 LYS 40 111 TRP 41 112 ILE 42 113 ALA 43 114 TYR 44 115 SER 45 116 ASP 46 117 GLU 47 118 LYS 48 119 LEU 49 120 SER 50 121 LEU 51 122 GLY 52 123 ASP 53 124 ARG 54 125 VAL 55 126 MET 56 127 VAL 57 128 VAL 58 129 ASP 59 130 VAL 60 131 ASP 61 132 GLY 62 133 LEU 63 134 LYS 64 135 LEU 65 136 LYS 66 137 VAL 67 138 LYS 68 139 ARG 69 140 ILE 70 141 PRO 71 142 PRO 72 143 GLN 73 144 LEU 74 145 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2EXD "The Solution Structure Of The C-Terminal Domain Of A Nfed Homolog From Pyrococcus Horikoshii" 100.00 80 100.00 100.00 4.42e-43 DBJ BAA29559 "143aa long hypothetical protein [Pyrococcus horikoshii OT3]" 97.30 143 100.00 100.00 9.36e-43 REF WP_010884582 "hypothetical protein [Pyrococcus horikoshii]" 97.30 143 100.00 100.00 9.36e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $PH0471_C-terminal_domain 'Pyrococcus horikoshii OT3' 70601 Archaea . Pyrococcus horikoshii no stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PH0471_C-terminal_domain 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) plasmid pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PH0471_C-terminal_domain 0.7 mM '[U-13C; U-15N]' 'Na Phosphate' 25 mM . NaCl 300 mM . EDTA 1 mM . H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PH0471_C-terminal_domain 1 mM [U-15N] 'Na Phosphate' 25 mM . NaCl 300 mM . EDTA 1 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWIN-NMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task collection FT stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Task assignment stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'PETER GUNTERT' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address VARIAN . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_2 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HCC(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _Sample_label $sample_1 save_ save_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCC(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CC(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 0 mM pH 5.0 0.1 pH pressure 1 0 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 Dioxine C 13 'methylene carbon' ppm 69.46 external direct . . . 1.0 TMS H 1 'methyl protons' ppm 0 external direct . . . 1.0 TMS N 15 nitrogen ppm 0 external indirect . . . 0.10136767 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_chemical_shift1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCA HNCACB CBCACONH HCC(CO)NH CC(CO)NH HCCH-TOCSY stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name PH0471_C-terminal_domain _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 72 1 ARG H H 8.695 0.000 1 2 72 1 ARG HA H 4.506 0.011 1 3 72 1 ARG HB2 H 1.953 0.000 2 4 72 1 ARG HB3 H 1.893 0.000 2 5 72 1 ARG HG2 H 1.754 0.000 2 6 72 1 ARG HG3 H 1.715 0.000 2 7 72 1 ARG HD2 H 3.296 0.002 1 8 72 1 ARG HD3 H 3.296 0.002 1 9 72 1 ARG CA C 55.793 0.128 1 10 72 1 ARG CB C 30.456 0.015 1 11 72 1 ARG CG C 26.667 0.054 1 12 72 1 ARG CD C 42.980 0.020 1 13 72 1 ARG N N 122.427 0.000 1 14 73 2 ARG H H 8.892 0.001 1 15 73 2 ARG HA H 4.207 0.002 1 16 73 2 ARG HB2 H 2.056 0.004 1 17 73 2 ARG HB3 H 2.056 0.004 1 18 73 2 ARG HG2 H 1.771 0.003 2 19 73 2 ARG HG3 H 1.723 0.004 2 20 73 2 ARG HD2 H 3.327 0.002 1 21 73 2 ARG HD3 H 3.327 0.002 1 22 73 2 ARG CA C 55.267 0.000 1 23 73 2 ARG CB C 30.523 0.072 1 24 73 2 ARG CG C 25.265 0.000 1 25 73 2 ARG CD C 42.802 0.050 1 26 73 2 ARG N N 123.029 0.000 1 27 74 3 GLU H H 8.768 0.001 1 28 74 3 GLU HA H 4.509 0.002 1 29 74 3 GLU HB2 H 2.209 0.001 2 30 74 3 GLU HB3 H 2.065 0.003 2 31 74 3 GLU HG2 H 2.413 0.003 1 32 74 3 GLU HG3 H 2.413 0.003 1 33 74 3 GLU CA C 56.125 0.058 1 34 74 3 GLU CB C 29.797 0.061 1 35 74 3 GLU CG C 35.637 0.029 1 36 74 3 GLU N N 121.426 0.000 1 37 75 4 THR H H 8.391 0.001 1 38 75 4 THR HA H 4.525 0.003 1 39 75 4 THR HB H 4.384 0.002 1 40 75 4 THR HG2 H 1.310 0.000 1 41 75 4 THR CA C 61.437 0.224 1 42 75 4 THR CB C 69.511 0.000 1 43 75 4 THR CG2 C 20.608 0.001 1 44 75 4 THR N N 115.638 0.000 1 45 76 5 THR H H 8.230 0.000 1 46 76 5 THR HA H 4.469 0.004 1 47 76 5 THR HB H 4.360 0.001 1 48 76 5 THR HG2 H 1.298 0.000 1 49 76 5 THR CA C 61.629 0.036 1 50 76 5 THR CB C 69.571 0.000 1 51 76 5 THR CG2 C 20.586 0.001 1 52 76 5 THR N N 115.918 0.000 1 53 77 6 ASP H H 8.477 0.000 1 54 77 6 ASP HA H 4.772 0.000 1 55 77 6 ASP HB2 H 2.842 0.002 2 56 77 6 ASP HB3 H 2.739 0.003 2 57 77 6 ASP CA C 53.870 0.001 1 58 77 6 ASP CB C 40.815 0.080 1 59 77 6 ASP N N 121.708 0.000 1 60 78 7 ILE H H 8.231 0.000 1 61 78 7 ILE HA H 4.296 0.002 1 62 78 7 ILE HB H 2.036 0.002 1 63 78 7 ILE HG12 H 1.558 0.002 2 64 78 7 ILE HG13 H 1.294 0.003 2 65 78 7 ILE HG2 H 1.019 0.003 1 66 78 7 ILE HD1 H 0.966 0.003 1 67 78 7 ILE CA C 61.333 0.062 1 68 78 7 ILE CB C 38.216 0.069 1 69 78 7 ILE CG1 C 26.826 0.150 1 70 78 7 ILE CG2 C 17.244 0.100 1 71 78 7 ILE CD1 C 12.803 0.162 1 72 78 7 ILE N N 120.181 0.000 1 73 79 8 GLY H H 8.629 0.001 1 74 79 8 GLY HA2 H 4.071 0.000 1 75 79 8 GLY HA3 H 4.071 0.000 1 76 79 8 GLY CA C 45.114 0.000 1 77 79 8 GLY N N 113.727 0.000 1 78 80 9 GLY H H 8.443 0.002 1 79 80 9 GLY HA2 H 4.071 0.000 1 80 80 9 GLY HA3 H 4.071 0.000 1 81 80 9 GLY CA C 45.114 0.000 1 82 80 9 GLY N N 111.025 0.000 1 83 81 10 GLY H H 8.413 0.001 1 84 81 10 GLY HA2 H 4.071 0.000 1 85 81 10 GLY HA3 H 4.071 0.000 1 86 81 10 GLY CA C 45.114 0.000 1 87 81 10 GLY N N 111.119 0.000 1 88 82 11 LYS H H 8.202 0.001 1 89 82 11 LYS HA H 4.398 0.002 1 90 82 11 LYS HB2 H 1.805 0.002 1 91 82 11 LYS HB3 H 1.805 0.002 1 92 82 11 LYS HG2 H 1.421 0.000 2 93 82 11 LYS HG3 H 1.365 0.001 2 94 82 11 LYS HD2 H 1.721 0.009 1 95 82 11 LYS HD3 H 1.721 0.009 1 96 82 11 LYS HE2 H 3.024 0.001 1 97 82 11 LYS HE3 H 3.024 0.001 1 98 82 11 LYS CA C 55.986 0.209 1 99 82 11 LYS CB C 32.792 0.018 1 100 82 11 LYS CG C 24.221 0.066 1 101 82 11 LYS CD C 28.687 0.070 1 102 82 11 LYS CE C 41.626 0.067 1 103 82 11 LYS N N 119.727 0.000 1 104 83 12 TYR H H 8.411 0.001 1 105 83 12 TYR HA H 4.740 0.001 1 106 83 12 TYR HB2 H 3.105 0.007 2 107 83 12 TYR HB3 H 2.996 0.004 2 108 83 12 TYR HD1 H 7.234 0.003 1 109 83 12 TYR HD2 H 7.234 0.003 1 110 83 12 TYR HE1 H 6.992 0.004 1 111 83 12 TYR HE2 H 6.992 0.004 1 112 83 12 TYR CA C 57.540 0.029 1 113 83 12 TYR CB C 38.272 0.073 1 114 83 12 TYR CD1 C 132.975 0.048 1 115 83 12 TYR CD2 C 132.975 0.048 1 116 83 12 TYR CE1 C 117.894 0.000 1 117 83 12 TYR CE2 C 117.894 0.000 1 118 83 12 TYR N N 119.849 0.000 1 119 84 13 THR H H 8.021 0.000 1 120 84 13 THR HA H 4.224 0.001 1 121 84 13 THR HB H 4.240 0.007 1 122 84 13 THR HG2 H 1.233 0.000 1 123 84 13 THR CA C 62.125 0.056 1 124 84 13 THR CB C 69.307 0.000 1 125 84 13 THR CG2 C 21.370 0.000 1 126 84 13 THR N N 115.300 0.000 1 127 85 14 PHE H H 7.965 0.000 1 128 85 14 PHE HA H 4.556 0.001 1 129 85 14 PHE HB2 H 3.248 0.000 2 130 85 14 PHE HB3 H 3.207 0.000 2 131 85 14 PHE HD1 H 7.375 0.004 1 132 85 14 PHE HD2 H 7.375 0.004 1 133 85 14 PHE HE1 H 7.484 0.006 1 134 85 14 PHE HE2 H 7.484 0.006 1 135 85 14 PHE HZ H 7.427 0.004 1 136 85 14 PHE CA C 58.332 0.016 1 137 85 14 PHE CB C 38.588 0.000 1 138 85 14 PHE CD1 C 131.518 0.002 1 139 85 14 PHE CD2 C 131.518 0.002 1 140 85 14 PHE CE1 C 131.410 0.023 1 141 85 14 PHE CE2 C 131.410 0.023 1 142 85 14 PHE CZ C 129.803 0.000 1 143 85 14 PHE N N 119.640 0.000 1 144 86 15 GLU H H 8.257 0.001 1 145 86 15 GLU HA H 4.307 0.001 1 146 86 15 GLU HB2 H 1.989 0.007 1 147 86 15 GLU HB3 H 1.989 0.007 1 148 86 15 GLU HG2 H 2.310 0.004 2 149 86 15 GLU HG3 H 2.243 0.002 2 150 86 15 GLU CA C 55.736 0.000 1 151 86 15 GLU CB C 29.834 0.114 1 152 86 15 GLU CG C 35.737 0.067 1 153 86 15 GLU N N 120.097 0.000 1 154 87 16 LEU H H 7.782 0.000 1 155 87 16 LEU HA H 4.065 0.001 1 156 87 16 LEU HB2 H 1.497 0.001 2 157 87 16 LEU HB3 H 1.157 0.002 2 158 87 16 LEU HG H 1.362 0.002 1 159 87 16 LEU HD1 H 0.466 0.002 1 160 87 16 LEU HD2 H 0.133 0.001 1 161 87 16 LEU CA C 55.267 0.000 1 162 87 16 LEU CB C 43.446 0.070 1 163 87 16 LEU CG C 26.714 0.052 1 164 87 16 LEU CD1 C 22.540 0.038 1 165 87 16 LEU CD2 C 24.336 0.025 1 166 87 16 LEU N N 119.241 0.000 1 167 88 17 LYS H H 7.654 0.000 1 168 88 17 LYS HA H 3.525 0.001 1 169 88 17 LYS HB2 H 1.822 0.004 2 170 88 17 LYS HB3 H 1.716 0.004 2 171 88 17 LYS HG2 H 1.473 0.002 2 172 88 17 LYS HG3 H 1.242 0.003 2 173 88 17 LYS HD2 H 1.845 0.000 1 174 88 17 LYS HD3 H 1.845 0.000 1 175 88 17 LYS HE2 H 3.141 0.003 1 176 88 17 LYS HE3 H 3.141 0.003 1 177 88 17 LYS CA C 59.034 0.050 1 178 88 17 LYS CB C 31.338 0.063 1 179 88 17 LYS CG C 25.734 0.000 1 180 88 17 LYS CD C 29.165 0.029 1 181 88 17 LYS CE C 41.382 0.070 1 182 88 17 LYS N N 117.707 0.000 1 183 89 18 GLY H H 9.028 0.001 1 184 89 18 GLY HA2 H 4.410 0.002 2 185 89 18 GLY HA3 H 3.786 0.006 2 186 89 18 GLY CA C 44.750 0.054 1 187 89 18 GLY N N 114.370 0.000 1 188 90 19 LYS H H 7.923 0.000 1 189 90 19 LYS HA H 4.502 0.002 1 190 90 19 LYS HB2 H 2.030 0.003 2 191 90 19 LYS HB3 H 1.797 0.006 2 192 90 19 LYS HG2 H 1.515 0.003 2 193 90 19 LYS HG3 H 1.433 0.002 2 194 90 19 LYS HD2 H 1.687 0.001 1 195 90 19 LYS HD3 H 1.687 0.001 1 196 90 19 LYS HE2 H 3.088 0.003 1 197 90 19 LYS HE3 H 3.088 0.003 1 198 90 19 LYS CA C 55.267 0.000 1 199 90 19 LYS CB C 32.781 0.081 1 200 90 19 LYS CG C 25.738 0.002 1 201 90 19 LYS CD C 28.135 0.000 1 202 90 19 LYS CE C 41.889 0.079 1 203 90 19 LYS N N 118.791 0.000 1 204 91 20 VAL H H 8.240 0.000 1 205 91 20 VAL HA H 5.216 0.001 1 206 91 20 VAL HB H 2.091 0.000 1 207 91 20 VAL HG1 H 1.082 0.001 1 208 91 20 VAL HG2 H 1.045 0.001 1 209 91 20 VAL CA C 60.395 0.129 1 210 91 20 VAL CB C 33.246 0.039 1 211 91 20 VAL CG1 C 21.254 0.000 1 212 91 20 VAL CG2 C 20.823 0.000 1 213 91 20 VAL N N 117.757 0.000 1 214 92 21 GLY H H 9.050 0.001 1 215 92 21 GLY HA2 H 3.804 0.004 2 216 92 21 GLY HA3 H 4.976 0.002 2 217 92 21 GLY CA C 44.682 0.017 1 218 92 21 GLY N N 113.265 0.000 1 219 93 22 LYS H H 8.251 0.001 1 220 93 22 LYS HA H 5.690 0.003 1 221 93 22 LYS HB2 H 1.785 0.000 2 222 93 22 LYS HB3 H 1.746 0.000 2 223 93 22 LYS HG2 H 1.389 0.001 1 224 93 22 LYS HG3 H 1.389 0.001 1 225 93 22 LYS HD2 H 1.746 0.007 1 226 93 22 LYS HD3 H 1.746 0.007 1 227 93 22 LYS HE2 H 3.017 0.002 1 228 93 22 LYS HE3 H 3.017 0.002 1 229 93 22 LYS CA C 53.827 0.031 1 230 93 22 LYS CB C 36.460 0.027 1 231 93 22 LYS CG C 24.071 0.045 1 232 93 22 LYS CD C 28.993 0.049 1 233 93 22 LYS CE C 41.409 0.026 1 234 93 22 LYS N N 118.102 0.000 1 235 94 23 VAL H H 8.843 0.001 1 236 94 23 VAL HA H 4.191 0.003 1 237 94 23 VAL HB H 2.442 0.002 1 238 94 23 VAL HG1 H 0.980 0.001 1 239 94 23 VAL HG2 H 0.877 0.001 1 240 94 23 VAL CA C 64.049 0.054 1 241 94 23 VAL CB C 31.382 0.043 1 242 94 23 VAL CG1 C 21.550 0.103 1 243 94 23 VAL CG2 C 22.852 0.086 1 244 94 23 VAL N N 122.440 0.000 1 245 95 24 VAL H H 9.101 0.001 1 246 95 24 VAL HA H 4.840 0.001 1 247 95 24 VAL HB H 2.591 0.001 1 248 95 24 VAL HG1 H 1.069 0.001 1 249 95 24 VAL HG2 H 0.847 0.001 1 250 95 24 VAL CA C 61.052 0.024 1 251 95 24 VAL CB C 32.822 0.045 1 252 95 24 VAL CG1 C 21.403 0.047 1 253 95 24 VAL CG2 C 17.956 0.041 1 254 95 24 VAL N N 120.593 0.000 1 255 96 25 LYS H H 7.984 0.000 1 256 96 25 LYS HA H 4.535 0.002 1 257 96 25 LYS HB2 H 2.034 0.002 2 258 96 25 LYS HB3 H 1.748 0.007 2 259 96 25 LYS HG2 H 1.621 0.005 2 260 96 25 LYS HG3 H 1.434 0.003 2 261 96 25 LYS HD2 H 1.822 0.016 1 262 96 25 LYS HD3 H 1.822 0.016 1 263 96 25 LYS HE2 H 3.094 0.003 1 264 96 25 LYS HE3 H 3.094 0.003 1 265 96 25 LYS CA C 57.006 0.036 1 266 96 25 LYS CB C 37.031 0.068 1 267 96 25 LYS CG C 25.261 0.010 1 268 96 25 LYS CD C 28.785 0.103 1 269 96 25 LYS CE C 41.790 0.012 1 270 96 25 LYS N N 120.781 0.000 1 271 97 26 ILE H H 9.097 0.000 1 272 97 26 ILE HA H 4.258 0.006 1 273 97 26 ILE HB H 2.006 0.004 1 274 97 26 ILE HG12 H 1.673 0.003 2 275 97 26 ILE HG13 H 1.394 0.002 2 276 97 26 ILE HG2 H 1.002 0.003 1 277 97 26 ILE HD1 H 1.101 0.005 1 278 97 26 ILE CA C 62.300 0.065 1 279 97 26 ILE CB C 37.917 0.090 1 280 97 26 ILE CG1 C 26.931 0.157 1 281 97 26 ILE CG2 C 17.193 0.079 1 282 97 26 ILE CD1 C 12.509 0.066 1 283 97 26 ILE N N 124.781 0.000 1 284 98 27 ALA H H 7.889 0.000 1 285 98 27 ALA HA H 4.690 0.001 1 286 98 27 ALA HB H 0.747 0.002 1 287 98 27 ALA CA C 49.645 0.075 1 288 98 27 ALA CB C 19.024 0.006 1 289 98 27 ALA N N 127.560 0.000 1 290 99 28 GLU H H 8.741 0.001 1 291 99 28 GLU HA H 3.875 0.002 1 292 99 28 GLU HB2 H 2.161 0.003 2 293 99 28 GLU HB3 H 2.109 0.004 2 294 99 28 GLU HG2 H 2.376 0.003 1 295 99 28 GLU HG3 H 2.376 0.003 1 296 99 28 GLU CA C 59.026 0.084 1 297 99 28 GLU CB C 27.631 0.064 1 298 99 28 GLU CG C 35.809 0.047 1 299 99 28 GLU N N 118.690 0.000 1 300 100 29 ASP H H 8.103 0.001 1 301 100 29 ASP HA H 4.801 0.001 1 302 100 29 ASP HB2 H 3.274 0.002 2 303 100 29 ASP HB3 H 2.772 0.002 2 304 100 29 ASP CA C 52.476 0.007 1 305 100 29 ASP CB C 40.857 0.126 1 306 100 29 ASP N N 116.960 0.000 1 307 101 30 HIS H H 7.379 0.000 1 308 101 30 HIS HA H 4.721 0.001 1 309 101 30 HIS HB2 H 3.148 0.006 2 310 101 30 HIS HB3 H 2.997 0.005 2 311 101 30 HIS HD2 H 7.052 0.000 1 312 101 30 HIS CA C 54.463 0.000 1 313 101 30 HIS CB C 28.126 0.133 1 314 101 30 HIS CD2 C 119.409 0.000 1 315 101 30 HIS N N 114.709 0.000 1 316 102 31 TYR H H 9.163 0.000 1 317 102 31 TYR HA H 5.130 0.005 1 318 102 31 TYR HB2 H 3.267 0.006 2 319 102 31 TYR HB3 H 2.501 0.005 2 320 102 31 TYR HD1 H 7.088 0.005 1 321 102 31 TYR HD2 H 7.088 0.005 1 322 102 31 TYR HE1 H 7.060 0.004 1 323 102 31 TYR HE2 H 7.060 0.004 1 324 102 31 TYR CA C 55.865 0.091 1 325 102 31 TYR CB C 41.748 0.044 1 326 102 31 TYR CD1 C 132.849 0.001 1 327 102 31 TYR CD2 C 132.849 0.001 1 328 102 31 TYR CE1 C 118.635 0.010 1 329 102 31 TYR CE2 C 118.635 0.010 1 330 102 31 TYR N N 116.701 0.000 1 331 103 32 LEU H H 8.882 0.001 1 332 103 32 LEU HA H 5.716 0.004 1 333 103 32 LEU HB2 H 1.727 0.002 2 334 103 32 LEU HB3 H 1.448 0.003 2 335 103 32 LEU HG H 1.604 0.002 1 336 103 32 LEU HD1 H 1.024 0.000 1 337 103 32 LEU HD2 H 0.980 0.000 1 338 103 32 LEU CA C 54.024 0.057 1 339 103 32 LEU CB C 44.146 0.030 1 340 103 32 LEU CG C 26.919 0.051 1 341 103 32 LEU CD1 C 24.156 0.000 1 342 103 32 LEU CD2 C 24.157 0.000 1 343 103 32 LEU N N 119.494 0.000 1 344 104 33 VAL H H 9.671 0.001 1 345 104 33 VAL HA H 5.205 0.001 1 346 104 33 VAL HB H 1.821 0.002 1 347 104 33 VAL HG1 H 0.862 0.001 1 348 104 33 VAL HG2 H 0.722 0.002 1 349 104 33 VAL CA C 58.401 0.061 1 350 104 33 VAL CB C 34.956 0.039 1 351 104 33 VAL CG1 C 21.541 0.104 1 352 104 33 VAL CG2 C 20.926 0.053 1 353 104 33 VAL N N 121.051 0.000 1 354 105 34 GLU H H 9.341 0.001 1 355 105 34 GLU HA H 5.530 0.001 1 356 105 34 GLU HB2 H 2.129 0.012 2 357 105 34 GLU HB3 H 1.942 0.002 2 358 105 34 GLU HG2 H 2.115 0.001 1 359 105 34 GLU HG3 H 2.115 0.001 1 360 105 34 GLU CA C 54.278 0.024 1 361 105 34 GLU CB C 31.723 0.058 1 362 105 34 GLU CG C 35.982 0.011 1 363 105 34 GLU N N 124.917 0.000 1 364 106 35 VAL H H 9.381 0.001 1 365 106 35 VAL HA H 4.498 0.001 1 366 106 35 VAL HB H 2.055 0.001 1 367 106 35 VAL HG1 H 0.874 0.002 1 368 106 35 VAL HG2 H 0.700 0.002 1 369 106 35 VAL CA C 61.355 0.021 1 370 106 35 VAL CB C 34.117 0.056 1 371 106 35 VAL CG1 C 20.687 0.095 1 372 106 35 VAL CG2 C 20.103 0.123 1 373 106 35 VAL N N 124.861 0.000 1 374 107 36 GLU H H 9.886 0.001 1 375 107 36 GLU HA H 4.031 0.005 1 376 107 36 GLU HB2 H 2.459 0.009 2 377 107 36 GLU HB3 H 2.153 0.004 2 378 107 36 GLU HG2 H 2.436 0.005 1 379 107 36 GLU HG3 H 2.436 0.005 1 380 107 36 GLU CA C 56.773 0.055 1 381 107 36 GLU CB C 27.020 0.056 1 382 107 36 GLU CG C 36.034 0.078 1 383 107 36 GLU N N 124.636 0.000 1 384 108 37 GLY H H 8.820 0.001 1 385 108 37 GLY HA2 H 3.748 0.002 2 386 108 37 GLY HA3 H 4.336 0.000 2 387 108 37 GLY CA C 45.289 0.009 1 388 108 37 GLY N N 107.343 0.000 1 389 109 38 ASP H H 7.976 0.000 1 390 109 38 ASP HA H 5.142 0.001 1 391 109 38 ASP HB2 H 2.774 0.002 2 392 109 38 ASP HB3 H 2.466 0.003 2 393 109 38 ASP CA C 52.336 0.042 1 394 109 38 ASP CB C 43.552 0.079 1 395 109 38 ASP N N 119.881 0.000 1 396 110 39 LYS H H 8.626 0.000 1 397 110 39 LYS HA H 5.153 0.005 1 398 110 39 LYS HB2 H 1.799 0.002 2 399 110 39 LYS HB3 H 1.563 0.005 2 400 110 39 LYS HG2 H 1.604 0.007 2 401 110 39 LYS HG3 H 1.307 0.005 2 402 110 39 LYS HD2 H 1.749 0.000 2 403 110 39 LYS HD3 H 1.685 0.000 2 404 110 39 LYS HE2 H 3.074 0.006 2 405 110 39 LYS HE3 H 3.029 0.001 2 406 110 39 LYS CA C 55.267 0.000 1 407 110 39 LYS CB C 33.671 0.031 1 408 110 39 LYS CG C 25.734 0.000 1 409 110 39 LYS CD C 28.518 0.000 1 410 110 39 LYS CE C 41.474 0.000 1 411 110 39 LYS N N 119.081 0.000 1 412 111 40 TRP H H 9.279 0.000 1 413 111 40 TRP HA H 4.872 0.008 1 414 111 40 TRP HB2 H 3.457 0.006 2 415 111 40 TRP HB3 H 2.819 0.012 2 416 111 40 TRP HD1 H 7.196 0.008 1 417 111 40 TRP HE1 H 10.155 0.001 1 418 111 40 TRP HE3 H 7.715 0.001 1 419 111 40 TRP HZ2 H 7.470 0.003 1 420 111 40 TRP HZ3 H 7.019 0.001 1 421 111 40 TRP HH2 H 7.023 0.000 1 422 111 40 TRP CA C 55.736 0.000 1 423 111 40 TRP CB C 32.737 0.036 1 424 111 40 TRP CD1 C 126.703 0.009 1 425 111 40 TRP CE3 C 120.548 0.000 1 426 111 40 TRP CZ2 C 114.030 0.022 1 427 111 40 TRP CZ3 C 121.247 0.055 1 428 111 40 TRP CH2 C 123.821 0.001 1 429 111 40 TRP N N 122.282 0.000 1 430 111 40 TRP NE1 N 126.108 0.000 1 431 112 41 ILE H H 9.173 0.000 1 432 112 41 ILE HA H 4.572 0.003 1 433 112 41 ILE HB H 2.118 0.001 1 434 112 41 ILE HG12 H 1.798 0.003 2 435 112 41 ILE HG13 H 1.225 0.004 2 436 112 41 ILE HG2 H 0.908 0.002 1 437 112 41 ILE HD1 H 0.877 0.002 1 438 112 41 ILE CA C 61.905 0.031 1 439 112 41 ILE CB C 37.144 0.073 1 440 112 41 ILE CG1 C 27.946 0.057 1 441 112 41 ILE CG2 C 17.349 0.062 1 442 112 41 ILE CD1 C 12.068 0.046 1 443 112 41 ILE N N 122.881 0.000 1 444 113 42 ALA H H 9.085 0.000 1 445 113 42 ALA HA H 5.891 0.002 1 446 113 42 ALA HB H 1.355 0.002 1 447 113 42 ALA CA C 49.653 0.084 1 448 113 42 ALA CB C 25.734 0.000 1 449 113 42 ALA N N 124.981 0.000 1 450 114 43 TYR H H 9.131 0.000 1 451 114 43 TYR HA H 5.284 0.002 1 452 114 43 TYR HB2 H 3.364 0.004 2 453 114 43 TYR HB3 H 3.030 0.001 2 454 114 43 TYR HD1 H 7.349 0.001 1 455 114 43 TYR HD2 H 7.349 0.001 1 456 114 43 TYR HE1 H 6.832 0.000 1 457 114 43 TYR HE2 H 6.832 0.000 1 458 114 43 TYR CA C 55.736 0.000 1 459 114 43 TYR CB C 41.192 0.062 1 460 114 43 TYR CD1 C 133.184 0.004 1 461 114 43 TYR CD2 C 133.184 0.004 1 462 114 43 TYR CE1 C 117.688 0.000 1 463 114 43 TYR CE2 C 117.688 0.000 1 464 114 43 TYR N N 118.702 0.000 1 465 115 44 SER H H 8.981 0.001 1 466 115 44 SER HA H 4.955 0.001 1 467 115 44 SER HB2 H 3.822 0.003 2 468 115 44 SER HB3 H 3.755 0.008 2 469 115 44 SER CA C 57.264 0.032 1 470 115 44 SER CB C 65.856 0.010 1 471 115 44 SER N N 113.937 0.000 1 472 116 45 ASP H H 9.170 0.000 1 473 116 45 ASP HA H 4.857 0.002 1 474 116 45 ASP HB2 H 2.994 0.004 2 475 116 45 ASP HB3 H 2.784 0.003 2 476 116 45 ASP CA C 55.267 0.000 1 477 116 45 ASP CB C 40.271 0.057 1 478 116 45 ASP N N 123.517 0.000 1 479 117 46 GLU H H 8.302 0.001 1 480 117 46 GLU HA H 4.604 0.002 1 481 117 46 GLU HB2 H 2.116 0.004 2 482 117 46 GLU HB3 H 1.936 0.001 2 483 117 46 GLU HG2 H 2.342 0.001 2 484 117 46 GLU HG3 H 2.276 0.001 2 485 117 46 GLU CA C 54.264 0.013 1 486 117 46 GLU CB C 31.820 0.051 1 487 117 46 GLU CG C 36.139 0.000 1 488 117 46 GLU N N 118.839 0.000 1 489 118 47 LYS H H 8.563 0.001 1 490 118 47 LYS HA H 4.342 0.003 1 491 118 47 LYS HB2 H 1.914 0.002 1 492 118 47 LYS HB3 H 1.914 0.002 1 493 118 47 LYS HG2 H 1.646 0.001 2 494 118 47 LYS HG3 H 1.547 0.003 2 495 118 47 LYS HD2 H 1.845 0.002 1 496 118 47 LYS HD3 H 1.845 0.002 1 497 118 47 LYS HE2 H 3.156 0.005 1 498 118 47 LYS HE3 H 3.156 0.005 1 499 118 47 LYS CA C 56.158 0.078 1 500 118 47 LYS CB C 31.275 0.074 1 501 118 47 LYS CG C 24.263 0.041 1 502 118 47 LYS CD C 28.590 0.082 1 503 118 47 LYS CE C 41.773 0.071 1 504 118 47 LYS N N 120.860 0.000 1 505 119 48 LEU H H 7.610 0.001 1 506 119 48 LEU HA H 4.608 0.003 1 507 119 48 LEU HB2 H 1.189 0.002 2 508 119 48 LEU HB3 H 1.021 0.005 2 509 119 48 LEU HG H 1.371 0.004 1 510 119 48 LEU HD1 H 0.646 0.002 1 511 119 48 LEU HD2 H -0.041 0.001 1 512 119 48 LEU CA C 52.707 0.121 1 513 119 48 LEU CB C 43.054 0.063 1 514 119 48 LEU CG C 25.270 0.012 1 515 119 48 LEU CD1 C 22.961 0.062 1 516 119 48 LEU CD2 C 25.265 0.000 1 517 119 48 LEU N N 123.650 0.000 1 518 120 49 SER H H 8.791 0.000 1 519 120 49 SER HA H 4.854 0.001 1 520 120 49 SER HB2 H 3.922 0.002 2 521 120 49 SER HB3 H 3.708 0.001 2 522 120 49 SER CA C 56.475 0.010 1 523 120 49 SER CB C 64.822 0.002 1 524 120 49 SER N N 115.981 0.000 1 525 121 50 LEU H H 8.793 0.000 1 526 121 50 LEU HA H 3.737 0.001 1 527 121 50 LEU HB2 H 1.713 0.000 2 528 121 50 LEU HB3 H 1.647 0.000 2 529 121 50 LEU HG H 1.782 0.000 1 530 121 50 LEU HD1 H 1.035 0.000 1 531 121 50 LEU HD2 H 0.955 0.002 1 532 121 50 LEU CA C 56.687 0.074 1 533 121 50 LEU CB C 41.147 0.019 1 534 121 50 LEU CG C 26.236 0.000 1 535 121 50 LEU CD1 C 24.197 0.000 1 536 121 50 LEU CD2 C 23.534 0.000 1 537 121 50 LEU N N 121.881 0.000 1 538 122 51 GLY H H 8.690 0.001 1 539 122 51 GLY HA2 H 3.639 0.002 2 540 122 51 GLY HA3 H 4.503 0.002 2 541 122 51 GLY CA C 44.569 0.012 1 542 122 51 GLY N N 113.892 0.000 1 543 123 52 ASP H H 8.035 0.000 1 544 123 52 ASP HA H 4.567 0.001 1 545 123 52 ASP HB2 H 2.803 0.003 2 546 123 52 ASP HB3 H 2.404 0.003 2 547 123 52 ASP CA C 55.736 0.000 1 548 123 52 ASP CB C 40.373 0.065 1 549 123 52 ASP N N 120.302 0.000 1 550 124 53 ARG H H 8.831 0.001 1 551 124 53 ARG HA H 5.122 0.003 1 552 124 53 ARG HB2 H 1.945 0.007 2 553 124 53 ARG HB3 H 1.856 0.002 2 554 124 53 ARG HG2 H 1.972 0.001 2 555 124 53 ARG HG3 H 1.717 0.002 2 556 124 53 ARG HD2 H 3.358 0.001 1 557 124 53 ARG HD3 H 3.358 0.001 1 558 124 53 ARG CA C 55.238 0.058 1 559 124 53 ARG CB C 30.554 0.078 1 560 124 53 ARG CG C 27.654 0.060 1 561 124 53 ARG CD C 43.118 0.033 1 562 124 53 ARG N N 120.883 0.000 1 563 125 54 VAL H H 8.588 0.000 1 564 125 54 VAL HA H 5.309 0.002 1 565 125 54 VAL HB H 1.873 0.004 1 566 125 54 VAL HG1 H 0.622 0.003 1 567 125 54 VAL HG2 H 0.472 0.001 1 568 125 54 VAL CA C 56.925 0.143 1 569 125 54 VAL CB C 35.755 0.025 1 570 125 54 VAL CG1 C 22.423 0.076 1 571 125 54 VAL CG2 C 17.354 0.085 1 572 125 54 VAL N N 114.521 0.000 1 573 126 55 MET H H 9.219 0.000 1 574 126 55 MET HA H 5.316 0.002 1 575 126 55 MET HB2 H 1.925 0.000 2 576 126 55 MET HB3 H 1.866 0.001 2 577 126 55 MET HG2 H 2.399 0.005 2 578 126 55 MET HG3 H 2.273 0.001 2 579 126 55 MET HE H 2.096 0.001 1 580 126 55 MET CA C 52.544 0.042 1 581 126 55 MET CB C 35.631 0.003 1 582 126 55 MET CG C 30.564 0.063 1 583 126 55 MET CE C 15.990 0.000 1 584 126 55 MET N N 118.992 0.000 1 585 127 56 VAL H H 8.873 0.000 1 586 127 56 VAL HA H 4.098 0.003 1 587 127 56 VAL HB H 2.554 0.001 1 588 127 56 VAL HG1 H 0.769 0.009 1 589 127 56 VAL HG2 H 0.769 0.009 1 590 127 56 VAL CA C 63.279 0.118 1 591 127 56 VAL CB C 30.706 0.025 1 592 127 56 VAL CG1 C 22.540 0.086 1 593 127 56 VAL CG2 C 20.617 0.120 1 594 127 56 VAL N N 123.151 0.000 1 595 128 57 VAL H H 9.247 0.000 1 596 128 57 VAL HA H 4.461 0.001 1 597 128 57 VAL HB H 2.202 0.001 1 598 128 57 VAL HG1 H 0.997 0.000 1 599 128 57 VAL HG2 H 0.869 0.001 1 600 128 57 VAL CA C 61.977 0.063 1 601 128 57 VAL CB C 32.409 0.036 1 602 128 57 VAL CG1 C 21.217 0.068 1 603 128 57 VAL CG2 C 19.102 0.061 1 604 128 57 VAL N N 124.089 0.000 1 605 129 58 ASP H H 8.087 0.000 1 606 129 58 ASP HA H 4.872 0.000 1 607 129 58 ASP HB2 H 2.751 0.002 2 608 129 58 ASP HB3 H 2.595 0.001 2 609 129 58 ASP CA C 53.157 0.011 1 610 129 58 ASP CB C 43.995 0.076 1 611 129 58 ASP N N 117.519 0.000 1 612 130 59 VAL H H 8.684 0.001 1 613 130 59 VAL HA H 4.550 0.002 1 614 130 59 VAL HB H 1.961 0.001 1 615 130 59 VAL HG1 H 0.872 0.003 1 616 130 59 VAL HG2 H 0.779 0.002 1 617 130 59 VAL CA C 61.252 0.038 1 618 130 59 VAL CB C 34.217 0.016 1 619 130 59 VAL CG1 C 20.534 0.125 1 620 130 59 VAL CG2 C 20.526 0.211 1 621 130 59 VAL N N 119.043 0.000 1 622 131 60 ASP H H 8.920 0.001 1 623 131 60 ASP HA H 4.969 0.001 1 624 131 60 ASP HB2 H 2.844 0.001 2 625 131 60 ASP HB3 H 2.634 0.003 2 626 131 60 ASP CA C 52.055 0.003 1 627 131 60 ASP CB C 41.206 0.020 1 628 131 60 ASP N N 124.707 0.000 1 629 132 61 GLY H H 8.883 0.001 1 630 132 61 GLY HA2 H 3.730 0.001 2 631 132 61 GLY HA3 H 4.160 0.002 2 632 132 61 GLY CA C 46.989 0.015 1 633 132 61 GLY N N 115.333 0.000 1 634 133 62 LEU H H 8.858 0.000 1 635 133 62 LEU HA H 4.621 0.007 1 636 133 62 LEU HB2 H 1.946 0.002 2 637 133 62 LEU HB3 H 1.780 0.006 2 638 133 62 LEU HG H 1.788 0.002 1 639 133 62 LEU HD1 H 1.037 0.001 1 640 133 62 LEU HD2 H 0.990 0.003 1 641 133 62 LEU CA C 54.227 0.039 1 642 133 62 LEU CB C 41.516 0.033 1 643 133 62 LEU CG C 26.661 0.073 1 644 133 62 LEU CD1 C 24.700 0.124 1 645 133 62 LEU CD2 C 22.831 0.053 1 646 133 62 LEU N N 124.608 0.000 1 647 134 63 LYS H H 8.007 0.001 1 648 134 63 LYS HA H 5.058 0.003 1 649 134 63 LYS HB2 H 2.193 0.002 2 650 134 63 LYS HB3 H 1.868 0.003 2 651 134 63 LYS HG2 H 1.650 0.002 2 652 134 63 LYS HG3 H 1.539 0.005 2 653 134 63 LYS HD2 H 1.736 0.002 1 654 134 63 LYS HD3 H 1.736 0.002 1 655 134 63 LYS HE2 H 3.003 0.002 1 656 134 63 LYS HE3 H 3.003 0.002 1 657 134 63 LYS CA C 54.937 0.046 1 658 134 63 LYS CB C 34.283 0.074 1 659 134 63 LYS CG C 24.305 0.053 1 660 134 63 LYS CD C 29.080 0.058 1 661 134 63 LYS CE C 41.531 0.063 1 662 134 63 LYS N N 117.533 0.000 1 663 135 64 LEU H H 9.199 0.001 1 664 135 64 LEU HA H 4.991 0.002 1 665 135 64 LEU HB2 H 1.852 0.006 2 666 135 64 LEU HB3 H 1.407 0.002 2 667 135 64 LEU HG H 1.902 0.003 1 668 135 64 LEU HD1 H 0.461 0.002 1 669 135 64 LEU HD2 H 0.415 0.002 1 670 135 64 LEU CA C 53.238 0.083 1 671 135 64 LEU CB C 43.544 0.049 1 672 135 64 LEU CG C 26.739 0.062 1 673 135 64 LEU CD1 C 24.735 0.051 1 674 135 64 LEU CD2 C 22.755 0.044 1 675 135 64 LEU N N 120.064 0.000 1 676 136 65 LYS H H 8.591 0.001 1 677 136 65 LYS HA H 5.186 0.003 1 678 136 65 LYS HB2 H 1.805 0.004 2 679 136 65 LYS HB3 H 1.685 0.002 2 680 136 65 LYS HG2 H 1.351 0.004 1 681 136 65 LYS HG3 H 1.351 0.004 1 682 136 65 LYS HD2 H 1.797 0.000 1 683 136 65 LYS HD3 H 1.797 0.000 1 684 136 65 LYS HE2 H 3.042 0.001 2 685 136 65 LYS HE3 H 2.988 0.003 2 686 136 65 LYS CA C 54.789 0.096 1 687 136 65 LYS CB C 33.592 0.026 1 688 136 65 LYS CG C 25.265 0.000 1 689 136 65 LYS CD C 28.450 0.000 1 690 136 65 LYS N N 121.364 0.000 1 691 137 66 VAL H H 8.811 0.000 1 692 137 66 VAL HA H 5.805 0.002 1 693 137 66 VAL HB H 2.021 0.001 1 694 137 66 VAL HG1 H 0.807 0.001 1 695 137 66 VAL HG2 H 0.617 0.001 1 696 137 66 VAL CA C 57.563 0.123 1 697 137 66 VAL CB C 35.480 0.046 1 698 137 66 VAL CG1 C 21.356 0.068 1 699 137 66 VAL CG2 C 17.713 0.081 1 700 137 66 VAL N N 116.281 0.000 1 701 138 67 LYS H H 8.777 0.000 1 702 138 67 LYS HA H 4.862 0.001 1 703 138 67 LYS HB2 H 1.906 0.003 2 704 138 67 LYS HB3 H 1.819 0.003 2 705 138 67 LYS HG2 H 1.472 0.002 1 706 138 67 LYS HG3 H 1.472 0.002 1 707 138 67 LYS HD2 H 1.812 0.000 1 708 138 67 LYS HD3 H 1.812 0.000 1 709 138 67 LYS HE2 H 3.070 0.002 1 710 138 67 LYS HE3 H 3.070 0.002 1 711 138 67 LYS CA C 53.973 0.040 1 712 138 67 LYS CB C 36.396 0.070 1 713 138 67 LYS CG C 23.745 0.052 1 714 138 67 LYS CD C 29.091 0.000 1 715 138 67 LYS CE C 41.630 0.091 1 716 138 67 LYS N N 120.061 0.000 1 717 139 68 ARG H H 9.504 0.001 1 718 139 68 ARG HA H 4.392 0.002 1 719 139 68 ARG HB2 H 1.876 0.003 2 720 139 68 ARG HB3 H 1.641 0.006 2 721 139 68 ARG HG2 H 1.626 0.002 2 722 139 68 ARG HG3 H 1.531 0.003 2 723 139 68 ARG HD2 H 3.236 0.002 1 724 139 68 ARG HD3 H 3.236 0.002 1 725 139 68 ARG CA C 57.232 0.022 1 726 139 68 ARG CB C 30.501 0.055 1 727 139 68 ARG CG C 27.997 0.069 1 728 139 68 ARG CD C 43.163 0.013 1 729 139 68 ARG N N 123.095 0.000 1 730 140 69 ILE H H 8.277 0.000 1 731 140 69 ILE HA H 4.599 0.001 1 732 140 69 ILE HB H 1.835 0.001 1 733 140 69 ILE HG12 H 1.507 0.002 2 734 140 69 ILE HG13 H 1.030 0.002 2 735 140 69 ILE HG2 H 0.996 0.001 1 736 140 69 ILE HD1 H 0.906 0.002 1 737 140 69 ILE CA C 58.442 0.053 1 738 140 69 ILE CB C 38.247 0.037 1 739 140 69 ILE CG1 C 26.569 0.116 1 740 140 69 ILE CG2 C 17.158 0.070 1 741 140 69 ILE CD1 C 13.813 0.106 1 742 140 69 ILE N N 122.793 0.000 1 743 141 70 PRO HA H 4.726 0.003 1 744 141 70 PRO HB2 H 2.485 0.003 2 745 141 70 PRO HB3 H 2.006 0.003 2 746 141 70 PRO HG2 H 2.129 0.044 2 747 141 70 PRO HG3 H 2.077 0.000 2 748 141 70 PRO HD2 H 4.011 0.002 2 749 141 70 PRO HD3 H 3.754 0.003 2 750 141 70 PRO CA C 61.224 0.054 1 751 141 70 PRO CB C 30.555 0.055 1 752 141 70 PRO CG C 26.850 0.204 1 753 141 70 PRO CD C 50.610 0.087 1 754 142 71 PRO HA H 4.525 0.001 1 755 142 71 PRO HB2 H 2.438 0.002 2 756 142 71 PRO HB3 H 2.003 0.003 2 757 142 71 PRO HG2 H 2.161 0.003 1 758 142 71 PRO HG3 H 2.161 0.003 1 759 142 71 PRO HD2 H 3.898 0.003 2 760 142 71 PRO HD3 H 3.806 0.002 2 761 142 71 PRO CA C 62.939 0.126 1 762 142 71 PRO CB C 31.688 0.068 1 763 142 71 PRO CG C 26.952 0.131 1 764 142 71 PRO CD C 50.142 0.084 1 765 143 72 GLN H H 8.598 0.001 1 766 143 72 GLN HA H 4.393 0.001 1 767 143 72 GLN HB2 H 2.159 0.003 2 768 143 72 GLN HB3 H 2.074 0.003 2 769 143 72 GLN HG2 H 2.468 0.001 1 770 143 72 GLN HG3 H 2.468 0.001 1 771 143 72 GLN HE21 H 7.695 0.000 2 772 143 72 GLN HE22 H 7.007 0.001 2 773 143 72 GLN CA C 55.736 0.000 1 774 143 72 GLN CB C 28.934 0.096 1 775 143 72 GLN CG C 33.367 0.054 1 776 143 72 GLN N N 121.033 0.000 1 777 143 72 GLN NE2 N 113.950 0.001 1 778 144 73 LEU H H 8.329 0.001 1 779 144 73 LEU HA H 4.414 0.002 1 780 144 73 LEU HB2 H 1.658 0.007 1 781 144 73 LEU HB3 H 1.658 0.007 1 782 144 73 LEU HG H 1.662 0.003 1 783 144 73 LEU HD1 H 1.004 0.002 1 784 144 73 LEU HD2 H 0.948 0.003 1 785 144 73 LEU CA C 54.831 0.091 1 786 144 73 LEU CB C 41.946 0.105 1 787 144 73 LEU CG C 26.658 0.060 1 788 144 73 LEU CD1 C 24.278 0.064 1 789 144 73 LEU CD2 C 23.002 0.065 1 790 144 73 LEU N N 121.965 0.000 1 791 145 74 GLU H H 8.345 0.000 1 792 145 74 GLU HA H 4.267 0.000 1 793 145 74 GLU HB2 H 2.699 0.001 1 794 145 74 GLU HB3 H 2.699 0.001 1 795 145 74 GLU HG2 H 2.276 0.001 1 796 145 74 GLU HG3 H 2.276 0.001 1 797 145 74 GLU CA C 55.267 0.000 1 798 145 74 GLU CB C 30.346 0.034 1 799 145 74 GLU CG C 32.511 0.052 1 800 145 74 GLU N N 120.493 0.000 1 stop_ save_