data_6921 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain chemical shift assignments for hydrophilic domain of human cytochrome b5 ; _BMRB_accession_number 6921 _BMRB_flat_file_name bmr6921.str _Entry_type original _Submission_date 2005-12-09 _Accession_date 2005-12-09 _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 Nunez Marcela . . 2 Truan Gilles . . 3 'Van Heijennort' Carine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 599 "13C chemical shifts" 461 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 1324 'proton assignement of the backbone' 295 'proton assignment of cyt b5' stop_ _Original_release_date 2009-05-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone resonances assignment of the hydrophilic domain of human cytochrome b5' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nunez Marcela . . 2 Truan Gilles . . 3 'Van Heijennort' Carine . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human cytochrome b5 with oxydized heme' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hydrophilic domain' $Cytochrome_b5 'protoporphyrin IX with FE' $HEM stop_ _System_molecular_weight 15043 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic yes _System_thiol_state 'not present' loop_ _Biological_function 'electron carrier protein' stop_ _Database_query_date . _Details 'hydrophilic human cytochrome b5 domain protoporphyrin IX containing FE' save_ ######################## # Monomeric polymers # ######################## save_Cytochrome_b5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytb5 _Molecular_mass 12950 _Mol_thiol_state 'not present' _Details 'MW with heme' ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; AEQSDEAVKYYTLEEIQKHN HSKSTWLILHHKVYDLTKFL EEHPGGEEVLREQAGGDATE NFEDVGHSTDAREMSKTFII GELHPDDRPKLNKPPETLIT TIDSSSS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 GLN 4 SER 5 ASP 6 GLU 7 ALA 8 VAL 9 LYS 10 TYR 11 TYR 12 THR 13 LEU 14 GLU 15 GLU 16 ILE 17 GLN 18 LYS 19 HIS 20 ASN 21 HIS 22 SER 23 LYS 24 SER 25 THR 26 TRP 27 LEU 28 ILE 29 LEU 30 HIS 31 HIS 32 LYS 33 VAL 34 TYR 35 ASP 36 LEU 37 THR 38 LYS 39 PHE 40 LEU 41 GLU 42 GLU 43 HIS 44 PRO 45 GLY 46 GLY 47 GLU 48 GLU 49 VAL 50 LEU 51 ARG 52 GLU 53 GLN 54 ALA 55 GLY 56 GLY 57 ASP 58 ALA 59 THR 60 GLU 61 ASN 62 PHE 63 GLU 64 ASP 65 VAL 66 GLY 67 HIS 68 SER 69 THR 70 ASP 71 ALA 72 ARG 73 GLU 74 MET 75 SER 76 LYS 77 THR 78 PHE 79 ILE 80 ILE 81 GLY 82 GLU 83 LEU 84 HIS 85 PRO 86 ASP 87 ASP 88 ARG 89 PRO 90 LYS 91 LEU 92 ASN 93 LYS 94 PRO 95 PRO 96 GLU 97 THR 98 LEU 99 ILE 100 THR 101 THR 102 ILE 103 ASP 104 SER 105 SER 106 SER 107 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 30 14:27:01 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 _Organelle $Cytochrome_b5 Human 9606 Eukaryota Metazoa Homo sapiens 'endoplasmic reticulum' 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 _Details $Cytochrome_b5 'recombinant technology' 'E. coli' . . . . Novagen 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $assembly 1 mM 0.7 1.2 '[U-99% 13C; U-99% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_NOESY-15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N-HSQC _Sample_label $sample_1 save_ save_TOCSY-15N-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _Sample_label $sample_1 save_ save_NOESY-13C-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-13C-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'T= 308 K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 308 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct cylindrical . parallel 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'hydrophilic 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 1 1 ALA H H 8.252 0.009 1 2 1 1 ALA HB H 1.402 0.042 1 3 1 1 ALA CA C 52.920 0.090 1 4 1 1 ALA CB C 19.266 0.147 1 5 1 1 ALA N N 124.567 0.168 1 6 2 2 GLU H H 8.345 0.011 1 7 2 2 GLU HA H 4.228 0.034 1 8 2 2 GLU HB2 H 1.940 0.018 2 9 2 2 GLU HB3 H 1.972 0.000 2 10 2 2 GLU HG2 H 2.464 0.008 2 11 2 2 GLU HG3 H 2.295 0.032 2 12 2 2 GLU C C 175.976 0.000 1 13 2 2 GLU CA C 56.996 0.333 1 14 2 2 GLU CB C 33.651 2.290 1 15 2 2 GLU CG C 29.348 0.032 1 16 2 2 GLU N N 119.483 0.167 1 17 3 3 GLN H H 8.320 0.012 1 18 3 3 GLN HA H 4.392 0.010 1 19 3 3 GLN HB2 H 2.031 0.030 2 20 3 3 GLN HG2 H 2.379 0.003 2 21 3 3 GLN HE21 H 6.787 0.011 2 22 3 3 GLN HE22 H 7.529 0.011 2 23 3 3 GLN C C 176.779 0.000 1 24 3 3 GLN CA C 55.994 0.102 1 25 3 3 GLN CB C 29.684 0.035 1 26 3 3 GLN CG C 33.840 0.090 1 27 3 3 GLN N N 120.629 0.177 1 28 3 3 GLN NE2 N 111.710 0.094 1 29 4 4 SER H H 8.315 0.011 1 30 4 4 SER HA H 3.920 0.004 1 31 4 4 SER HB2 H 3.845 0.012 2 32 4 4 SER HB3 H 3.539 0.007 2 33 4 4 SER C C 173.892 0.344 1 34 4 4 SER CA C 58.725 0.300 1 35 4 4 SER CB C 64.580 0.198 1 36 4 4 SER N N 116.951 0.128 1 37 5 5 ASP H H 8.388 0.007 1 38 5 5 ASP HA H 4.627 0.018 1 39 5 5 ASP HB2 H 2.713 0.022 2 40 5 5 ASP HB3 H 2.644 0.016 2 41 5 5 ASP C C 176.120 0.091 1 42 5 5 ASP CA C 54.788 0.138 1 43 5 5 ASP CB C 41.367 0.099 1 44 5 5 ASP CG C 180.140 0.000 1 45 5 5 ASP N N 122.347 0.179 1 46 6 6 GLU H H 8.214 0.048 1 47 6 6 GLU HA H 4.224 0.016 1 48 6 6 GLU HB2 H 1.970 0.032 2 49 6 6 GLU HB3 H 1.874 0.001 2 50 6 6 GLU HG2 H 2.209 0.031 2 51 6 6 GLU HG3 H 2.223 0.000 2 52 6 6 GLU C C 175.993 0.001 1 53 6 6 GLU CA C 56.710 0.164 1 54 6 6 GLU CB C 30.547 0.163 1 55 6 6 GLU CG C 36.415 0.178 1 56 6 6 GLU N N 120.387 0.241 1 57 7 7 ALA H H 8.131 0.014 1 58 7 7 ALA HA H 4.227 0.017 1 59 7 7 ALA HB H 1.300 0.019 1 60 7 7 ALA C C 177.189 0.001 1 61 7 7 ALA CA C 52.612 0.129 1 62 7 7 ALA CB C 19.271 0.281 1 63 7 7 ALA N N 124.491 0.153 1 64 8 8 VAL H H 7.703 0.009 1 65 8 8 VAL HA H 3.761 0.012 1 66 8 8 VAL HB H 1.587 0.009 1 67 8 8 VAL HG1 H 0.671 0.011 2 68 8 8 VAL HG2 H 0.343 0.011 2 69 8 8 VAL C C 174.281 0.008 1 70 8 8 VAL CA C 61.920 0.334 1 71 8 8 VAL CB C 33.210 0.108 1 72 8 8 VAL CG1 C 21.020 0.099 1 73 8 8 VAL CG2 C 20.529 0.115 1 74 8 8 VAL N N 120.025 0.188 1 75 9 9 LYS H H 8.011 0.011 1 76 9 9 LYS HA H 4.060 0.014 1 77 9 9 LYS HB2 H 1.604 0.010 2 78 9 9 LYS HB3 H 1.587 0.009 2 79 9 9 LYS HG2 H 1.174 0.016 2 80 9 9 LYS HG3 H 1.078 0.020 2 81 9 9 LYS HD2 H 1.582 0.011 2 82 9 9 LYS HD3 H 1.590 0.009 2 83 9 9 LYS HE2 H 2.907 0.003 2 84 9 9 LYS HE3 H 2.824 0.024 2 85 9 9 LYS C C 174.273 0.006 1 86 9 9 LYS CA C 55.159 0.161 1 87 9 9 LYS CB C 33.113 0.149 1 88 9 9 LYS CG C 24.589 0.211 1 89 9 9 LYS CD C 28.852 0.251 1 90 9 9 LYS CE C 42.192 0.018 1 91 9 9 LYS N N 126.120 0.164 1 92 10 10 TYR H H 8.065 0.018 1 93 10 10 TYR HA H 5.678 0.014 1 94 10 10 TYR HB2 H 2.828 0.012 2 95 10 10 TYR HB3 H 2.641 0.017 2 96 10 10 TYR HD1 H 6.840 0.007 3 97 10 10 TYR HD2 H 6.835 0.009 3 98 10 10 TYR HE1 H 6.591 0.002 3 99 10 10 TYR HE2 H 6.588 0.004 3 100 10 10 TYR C C 176.132 0.005 1 101 10 10 TYR CA C 55.208 0.196 1 102 10 10 TYR CB C 41.369 0.093 1 103 10 10 TYR CD1 C 132.445 0.104 3 104 10 10 TYR CD2 C 132.525 0.072 3 105 10 10 TYR CE1 C 117.930 0.144 3 106 10 10 TYR CE2 C 118.074 0.000 3 107 10 10 TYR N N 121.122 0.186 1 108 11 11 TYR H H 8.623 0.015 1 109 11 11 TYR HA H 5.122 0.011 1 110 11 11 TYR HB2 H 3.138 0.016 2 111 11 11 TYR HB3 H 2.416 0.010 2 112 11 11 TYR HD1 H 6.873 0.007 3 113 11 11 TYR HD2 H 6.871 0.010 3 114 11 11 TYR HE1 H 6.520 0.004 3 115 11 11 TYR HE2 H 6.524 0.009 3 116 11 11 TYR C C 175.956 0.009 1 117 11 11 TYR CA C 56.925 0.159 1 118 11 11 TYR CB C 42.891 0.132 1 119 11 11 TYR CD1 C 132.696 0.000 3 120 11 11 TYR CD2 C 132.677 0.082 3 121 11 11 TYR CE1 C 118.124 0.125 3 122 11 11 TYR CE2 C 117.692 0.014 3 123 11 11 TYR N N 117.829 0.146 1 124 12 12 THR H H 9.116 0.011 1 125 12 12 THR HA H 4.579 0.015 1 126 12 12 THR HB H 4.827 0.013 1 127 12 12 THR HG2 H 1.191 0.009 1 128 12 12 THR C C 175.609 0.074 1 129 12 12 THR CA C 60.655 0.175 1 130 12 12 THR CB C 70.622 0.062 1 131 12 12 THR CG2 C 22.096 0.223 1 132 12 12 THR N N 114.676 0.185 1 133 13 13 LEU H H 9.720 0.013 1 134 13 13 LEU HA H 3.972 0.008 1 135 13 13 LEU HB2 H 1.648 0.015 2 136 13 13 LEU HB3 H 1.517 0.006 2 137 13 13 LEU HG H 1.662 0.009 1 138 13 13 LEU HD1 H 0.902 0.015 2 139 13 13 LEU HD2 H 0.900 0.000 2 140 13 13 LEU C C 178.674 0.016 1 141 13 13 LEU CA C 58.489 0.161 1 142 13 13 LEU CB C 41.959 0.099 1 143 13 13 LEU CG C 27.203 0.118 1 144 13 13 LEU CD1 C 24.321 0.107 1 145 13 13 LEU CD2 C 24.400 0.000 1 146 13 13 LEU N N 123.430 0.123 1 147 14 14 GLU H H 8.389 0.014 1 148 14 14 GLU HA H 3.940 0.012 1 149 14 14 GLU HB2 H 1.916 0.021 2 150 14 14 GLU HB3 H 1.895 0.013 2 151 14 14 GLU HG2 H 2.278 0.007 2 152 14 14 GLU HG3 H 2.238 0.030 2 153 14 14 GLU C C 178.218 0.009 1 154 14 14 GLU CA C 59.681 0.112 1 155 14 14 GLU CB C 29.330 0.372 1 156 14 14 GLU CG C 36.501 0.098 1 157 14 14 GLU N N 116.581 0.215 1 158 15 15 GLU H H 7.610 0.013 1 159 15 15 GLU HA H 4.086 0.007 1 160 15 15 GLU HB2 H 2.415 0.004 2 161 15 15 GLU HB3 H 2.288 0.010 2 162 15 15 GLU HG2 H 2.705 0.016 2 163 15 15 GLU HG3 H 2.308 0.007 2 164 15 15 GLU C C 179.067 0.197 1 165 15 15 GLU CA C 58.997 0.173 1 166 15 15 GLU CB C 30.107 0.140 1 167 15 15 GLU CG C 36.553 0.111 1 168 15 15 GLU N N 117.900 0.166 1 169 16 16 ILE H H 8.452 0.010 1 170 16 16 ILE HA H 3.610 0.026 1 171 16 16 ILE HB H 1.831 0.009 1 172 16 16 ILE HG12 H 2.039 0.011 2 173 16 16 ILE HG13 H 0.933 0.017 2 174 16 16 ILE HG2 H 0.726 0.005 1 175 16 16 ILE HD1 H 0.729 0.007 1 176 16 16 ILE C C 177.769 0.022 1 177 16 16 ILE CA C 65.877 0.198 1 178 16 16 ILE CB C 39.373 0.177 1 179 16 16 ILE CG1 C 29.132 0.248 1 180 16 16 ILE CG2 C 15.815 0.000 1 181 16 16 ILE CD1 C 16.318 0.258 1 182 16 16 ILE N N 120.777 0.156 1 183 17 17 GLN H H 8.109 0.016 1 184 17 17 GLN HA H 4.321 0.014 1 185 17 17 GLN HB2 H 2.114 0.014 2 186 17 17 GLN HB3 H 1.961 0.004 2 187 17 17 GLN HG2 H 2.547 0.008 2 188 17 17 GLN HG3 H 2.527 0.011 2 189 17 17 GLN HE21 H 6.683 0.015 2 190 17 17 GLN HE22 H 7.317 0.018 2 191 17 17 GLN C C 177.061 0.003 1 192 17 17 GLN CA C 58.079 0.255 1 193 17 17 GLN CB C 28.850 0.105 1 194 17 17 GLN CG C 34.555 0.107 1 195 17 17 GLN CD C 180.510 0.005 1 196 17 17 GLN N N 114.973 0.197 1 197 17 17 GLN NE2 N 109.492 0.265 1 198 18 18 LYS H H 7.159 0.014 1 199 18 18 LYS HA H 4.030 0.009 1 200 18 18 LYS HB2 H 1.580 0.011 2 201 18 18 LYS HB3 H 1.393 0.049 2 202 18 18 LYS HG2 H 1.354 0.005 2 203 18 18 LYS HG3 H 1.356 0.000 2 204 18 18 LYS HD2 H 1.587 0.002 2 205 18 18 LYS HD3 H 1.597 0.008 2 206 18 18 LYS HE2 H 2.905 0.009 2 207 18 18 LYS HE3 H 2.915 0.008 2 208 18 18 LYS C C 177.734 0.074 1 209 18 18 LYS CA C 57.063 0.199 1 210 18 18 LYS CB C 32.522 0.111 1 211 18 18 LYS CG C 25.204 0.024 1 212 18 18 LYS CD C 25.004 0.145 1 213 18 18 LYS CE C 42.279 0.070 1 214 18 18 LYS N N 114.082 0.188 1 215 19 19 HIS H H 7.773 0.016 1 216 19 19 HIS HA H 3.988 0.014 1 217 19 19 HIS HB2 H 2.285 0.020 2 218 19 19 HIS HB3 H 1.845 0.010 2 219 19 19 HIS C C 174.041 0.004 1 220 19 19 HIS CA C 53.716 0.132 1 221 19 19 HIS CB C 25.568 0.109 1 222 19 19 HIS N N 121.141 0.130 1 223 20 20 ASN H H 7.422 0.015 1 224 20 20 ASN HA H 4.684 0.012 1 225 20 20 ASN HB2 H 2.252 0.016 2 226 20 20 ASN HB3 H 2.975 0.019 2 227 20 20 ASN HD21 H 7.440 0.018 2 228 20 20 ASN HD22 H 6.509 0.013 2 229 20 20 ASN C C 175.230 0.066 1 230 20 20 ASN CA C 51.301 0.142 1 231 20 20 ASN CB C 38.553 0.077 1 232 20 20 ASN N N 117.483 0.173 1 233 20 20 ASN ND2 N 108.630 0.312 1 234 21 21 HIS H H 7.521 0.018 1 235 21 21 HIS HA H 5.109 0.012 1 236 21 21 HIS HB2 H 3.313 0.011 2 237 21 21 HIS HB3 H 2.974 0.011 2 238 21 21 HIS HD2 H 7.256 0.005 1 239 21 21 HIS HE1 H 7.539 0.002 1 240 21 21 HIS C C 177.417 0.076 1 241 21 21 HIS CA C 54.640 0.083 1 242 21 21 HIS CB C 34.135 0.207 1 243 21 21 HIS CD2 C 119.537 0.047 1 244 21 21 HIS CE1 C 139.713 0.018 1 245 21 21 HIS N N 116.450 0.172 1 246 22 22 SER HA H 5.044 0.018 1 247 22 22 SER C C 174.611 0.149 1 248 22 22 SER CA C 59.103 0.145 1 249 22 22 SER CB C 64.319 0.2151 1 250 23 23 LYS H H 8.419 0.010 1 251 23 23 LYS HA H 4.550 0.008 1 252 23 23 LYS HB2 H 2.166 0.016 2 253 23 23 LYS HB3 H 1.911 0.008 2 254 23 23 LYS HG2 H 1.555 0.023 2 255 23 23 LYS HG3 H 1.569 0.024 2 256 23 23 LYS HD2 H 1.747 0.017 2 257 23 23 LYS HD3 H 1.754 0.003 2 258 23 23 LYS HE2 H 3.056 0.006 2 259 23 23 LYS HE3 H 3.049 0.006 2 260 23 23 LYS C C 176.824 0.004 1 261 23 23 LYS CA C 56.321 0.196 1 262 23 23 LYS CB C 32.735 0.179 1 263 23 23 LYS CG C 25.344 0.272 1 264 23 23 LYS CD C 28.827 0.134 1 265 23 23 LYS CE C 42.255 0.125 1 266 23 23 LYS N N 117.640 0.184 1 267 24 24 SER H H 7.050 0.019 1 268 24 24 SER HA H 4.723 0.011 1 269 24 24 SER HB2 H 3.880 0.012 2 270 24 24 SER HB3 H 3.285 0.017 2 271 24 24 SER C C 172.236 0.042 1 272 24 24 SER CA C 58.504 0.188 1 273 24 24 SER CB C 61.649 0.215 1 274 24 24 SER N N 114.625 0.156 1 275 25 25 THR H H 8.855 0.014 1 276 25 25 THR HA H 4.274 0.012 1 277 25 25 THR HB H 3.639 0.008 1 278 25 25 THR HG2 H 0.809 0.011 1 279 25 25 THR C C 172.501 0.001 1 280 25 25 THR CA C 62.797 0.125 1 281 25 25 THR CB C 71.776 0.391 1 282 25 25 THR CG2 C 21.246 0.095 1 283 25 25 THR N N 124.483 0.178 1 284 26 26 TRP H H 8.805 0.016 1 285 26 26 TRP HA H 6.160 0.015 1 286 26 26 TRP HB2 H 2.985 0.018 2 287 26 26 TRP HB3 H 2.715 0.012 2 288 26 26 TRP HD1 H 6.713 0.010 1 289 26 26 TRP HE1 H 8.693 0.009 1 290 26 26 TRP HE3 H 6.590 0.018 1 291 26 26 TRP HZ2 H 6.622 0.007 1 292 26 26 TRP HZ3 H 5.754 0.006 1 293 26 26 TRP HH2 H 6.363 0.006 1 294 26 26 TRP C C 175.686 0.007 1 295 26 26 TRP CA C 52.457 0.096 1 296 26 26 TRP CB C 33.328 0.081 1 297 26 26 TRP CD1 C 121.861 0.163 1 298 26 26 TRP CE3 C 119.287 0.092 1 299 26 26 TRP CZ2 C 113.677 0.203 1 300 26 26 TRP CZ3 C 119.555 0.079 1 301 26 26 TRP CH2 C 124.972 0.039 1 302 26 26 TRP N N 126.470 0.154 1 303 26 26 TRP NE1 N 124.343 0.161 1 304 27 27 LEU H H 8.483 0.015 1 305 27 27 LEU HA H 4.475 0.008 1 306 27 27 LEU HB2 H 1.211 0.013 2 307 27 27 LEU HB3 H 0.747 0.011 2 308 27 27 LEU HG H -0.458 0.007 1 309 27 27 LEU HD1 H -0.611 0.007 2 310 27 27 LEU HD2 H 0.814 0.008 2 311 27 27 LEU C C 174.227 0.004 1 312 27 27 LEU CA C 54.531 0.135 1 313 27 27 LEU CB C 45.262 0.053 1 314 27 27 LEU CG C 23.271 0.140 1 315 27 27 LEU CD1 C 26.223 0.112 1 316 27 27 LEU CD2 C 26.318 0.063 1 317 27 27 LEU N N 115.927 0.154 1 318 28 28 ILE H H 8.012 0.018 1 319 28 28 ILE HA H 4.984 0.011 1 320 28 28 ILE HB H 1.382 0.013 1 321 28 28 ILE HG12 H 1.282 0.014 2 322 28 28 ILE HG13 H 0.526 0.009 2 323 28 28 ILE HG2 H 0.667 0.011 1 324 28 28 ILE HD1 H 0.732 0.015 1 325 28 28 ILE C C 174.914 0.009 1 326 28 28 ILE CA C 59.378 0.185 1 327 28 28 ILE CB C 40.580 0.054 1 328 28 28 ILE CG1 C 27.730 0.179 1 329 28 28 ILE CG2 C 17.919 0.198 1 330 28 28 ILE CD1 C 15.519 0.116 1 331 28 28 ILE N N 120.257 0.153 1 332 29 29 LEU H H 8.385 0.015 1 333 29 29 LEU HA H 4.391 0.009 1 334 29 29 LEU HB2 H 1.262 0.007 2 335 29 29 LEU HB3 H 0.203 0.015 2 336 29 29 LEU HG H -1.954 0.010 1 337 29 29 LEU HD1 H -0.059 0.006 2 338 29 29 LEU HD2 H -0.776 0.010 2 339 29 29 LEU C C 177.321 0.064 1 340 29 29 LEU CA C 53.408 0.122 1 341 29 29 LEU CB C 43.504 0.086 1 342 29 29 LEU CG C 23.058 0.100 1 343 29 29 LEU CD1 C 24.811 0.077 1 344 29 29 LEU CD2 C 24.940 0.092 1 345 29 29 LEU N N 121.490 0.159 1 346 30 30 HIS H H 9.243 0.019 1 347 30 30 HIS HA H 3.793 0.018 1 348 30 30 HIS HB2 H 3.099 0.026 1 349 30 30 HIS HB3 H 3.099 0.022 1 350 30 30 HIS HD2 H 7.003 0.013 1 351 30 30 HIS C C 174.732 0.020 1 352 30 30 HIS CA C 57.340 0.139 1 353 30 30 HIS CB C 28.113 0.282 1 354 30 30 HIS CD2 C 119.772 0.070 1 355 30 30 HIS N N 124.775 0.156 1 356 31 31 HIS H H 8.498 0.021 1 357 31 31 HIS HA H 3.866 0.011 1 358 31 31 HIS HB2 H 3.659 0.014 2 359 31 31 HIS HB3 H 3.202 0.024 2 360 31 31 HIS HD2 H 6.861 0.012 1 361 31 31 HIS HE1 H 7.542 0.004 1 362 31 31 HIS C C 173.405 0.000 1 363 31 31 HIS CA C 58.595 0.227 1 364 31 31 HIS CB C 29.581 0.160 1 365 31 31 HIS CD2 C 117.569 0.178 1 366 31 31 HIS CE1 C 139.691 0.029 1 367 31 31 HIS N N 107.342 0.323 1 368 32 32 LYS H H 8.247 0.026 1 369 32 32 LYS HA H 4.749 0.012 1 370 32 32 LYS HB2 H 2.118 0.015 2 371 32 32 LYS HB3 H 1.374 0.018 2 372 32 32 LYS HG2 H 1.575 0.006 2 373 32 32 LYS HG3 H 1.547 0.005 2 374 32 32 LYS HD2 H 1.637 0.009 2 375 32 32 LYS HD3 H 1.635 0.012 2 376 32 32 LYS HE2 H 3.032 0.010 2 377 32 32 LYS HE3 H 3.030 0.009 2 378 32 32 LYS C C 173.402 0.000 1 379 32 32 LYS CA C 55.805 0.172 1 380 32 32 LYS CB C 34.000 0.108 1 381 32 32 LYS CG C 25.977 0.228 1 382 32 32 LYS CD C 29.167 0.107 1 383 32 32 LYS CE C 42.324 0.113 1 384 32 32 LYS N N 121.288 0.145 1 385 33 33 VAL H H 8.277 0.018 1 386 33 33 VAL HA H 4.075 0.011 1 387 33 33 VAL HB H 1.041 0.015 1 388 33 33 VAL HG1 H 0.557 0.007 2 389 33 33 VAL HG2 H 0.053 0.014 2 390 33 33 VAL C C 173.479 0.010 1 391 33 33 VAL CA C 61.714 0.331 1 392 33 33 VAL CB C 32.523 0.064 1 393 33 33 VAL CG1 C 22.155 0.126 1 394 33 33 VAL CG2 C 22.306 0.113 1 395 33 33 VAL N N 120.384 0.195 1 396 34 34 TYR H H 8.821 0.016 1 397 34 34 TYR HA H 4.429 0.013 1 398 34 34 TYR HB2 H 2.089 0.010 2 399 34 34 TYR HB3 H 1.877 0.014 2 400 34 34 TYR HD1 H 6.597 0.005 3 401 34 34 TYR HD2 H 6.600 0.005 3 402 34 34 TYR HE1 H 6.481 0.010 3 403 34 34 TYR HE2 H 6.558 0.052 3 404 34 34 TYR C C 174.695 0.022 1 405 34 34 TYR CA C 56.225 0.094 1 406 34 34 TYR CB C 39.916 0.070 1 407 34 34 TYR CD1 C 131.970 0.158 3 408 34 34 TYR CD2 C 131.778 0.081 3 409 34 34 TYR CE1 C 118.965 0.072 3 410 34 34 TYR CE2 C 118.784 0.000 3 411 34 34 TYR N N 125.901 0.140 1 412 35 35 ASP H H 8.158 0.017 1 413 35 35 ASP HA H 4.981 0.015 1 414 35 35 ASP HB2 H 2.906 0.013 2 415 35 35 ASP HB3 H 1.797 0.015 2 416 35 35 ASP C C 177.753 1.078 1 417 35 35 ASP CA C 52.982 0.131 1 418 35 35 ASP CB C 40.993 0.080 1 419 35 35 ASP N N 119.210 0.167 1 420 36 36 LEU H H 8.356 0.017 1 421 36 36 LEU HA H 4.275 0.011 1 422 36 36 LEU HB2 H 1.671 0.015 2 423 36 36 LEU HB3 H 1.049 0.007 2 424 36 36 LEU HG H -0.483 0.007 1 425 36 36 LEU HD1 H 0.977 0.012 2 426 36 36 LEU HD2 H -0.070 0.010 2 427 36 36 LEU C C 176.662 0.003 1 428 36 36 LEU CA C 52.890 0.094 1 429 36 36 LEU CB C 42.285 0.064 1 430 36 36 LEU CG C 27.129 0.067 1 431 36 36 LEU CD1 C 26.357 0.170 1 432 36 36 LEU CD2 C 24.115 0.152 1 433 36 36 LEU N N 122.160 0.156 1 434 37 37 THR H H 8.664 0.009 1 435 37 37 THR HA H 3.709 0.012 1 436 37 37 THR HB H 4.309 0.018 1 437 37 37 THR HG2 H 1.334 0.013 1 438 37 37 THR C C 176.512 0.220 1 439 37 37 THR CA C 69.452 0.245 1 440 37 37 THR CB C 69.459 0.174 1 441 37 37 THR CG2 C 21.494 0.313 1 442 37 37 THR N N 118.799 0.160 1 443 38 38 LYS H H 8.919 0.013 1 444 38 38 LYS HA H 4.571 0.008 1 445 38 38 LYS HB2 H 2.210 0.015 2 446 38 38 LYS HB3 H 1.996 0.025 2 447 38 38 LYS HG2 H 1.754 0.121 2 448 38 38 LYS HG3 H 1.680 0.016 2 449 38 38 LYS HD2 H 1.893 0.008 2 450 38 38 LYS HD3 H 1.892 0.008 2 451 38 38 LYS HE2 H 3.175 0.008 2 452 38 38 LYS HE3 H 3.166 0.014 2 453 38 38 LYS C C 176.692 0.010 1 454 38 38 LYS CA C 57.595 0.162 1 455 38 38 LYS CB C 32.244 0.231 1 456 38 38 LYS CG C 25.331 0.115 1 457 38 38 LYS CD C 28.947 0.105 1 458 38 38 LYS CE C 42.134 0.072 1 459 38 38 LYS N N 116.680 0.186 1 460 39 39 PHE H H 8.104 0.014 1 461 39 39 PHE HA H 5.158 0.010 1 462 39 39 PHE HB2 H 2.861 0.010 2 463 39 39 PHE HB3 H 2.594 0.012 2 464 39 39 PHE HD1 H 7.535 0.005 1 465 39 39 PHE HD2 H 7.530 0.007 1 466 39 39 PHE HE1 H 8.339 0.003 1 467 39 39 PHE HE2 H 8.343 0.000 1 468 39 39 PHE HZ H 7.821 0.002 1 469 39 39 PHE C C 176.336 0.069 1 470 39 39 PHE CA C 57.457 0.208 1 471 39 39 PHE CB C 42.018 0.121 1 472 39 39 PHE CD1 C 133.549 0.074 1 473 39 39 PHE CD2 C 133.500 0.107 1 474 39 39 PHE CE1 C 129.744 0.019 1 475 39 39 PHE CE2 C 129.734 0.000 1 476 39 39 PHE CZ C 129.681 0.006 1 477 39 39 PHE N N 119.477 0.197 1 478 40 40 LEU H H 7.808 0.015 1 479 40 40 LEU HA H 4.763 0.009 1 480 40 40 LEU HB2 H 2.375 0.008 2 481 40 40 LEU HB3 H 2.082 0.009 2 482 40 40 LEU HG H 2.469 0.006 1 483 40 40 LEU HD1 H 1.279 0.013 2 484 40 40 LEU HD2 H 1.192 0.008 2 485 40 40 LEU C C 178.407 0.053 1 486 40 40 LEU CA C 60.519 0.247 1 487 40 40 LEU CB C 43.040 0.104 1 488 40 40 LEU CG C 27.121 0.083 1 489 40 40 LEU CD1 C 25.774 0.127 1 490 40 40 LEU CD2 C 24.751 0.077 1 491 40 40 LEU N N 118.961 0.173 1 492 41 41 GLU H H 8.523 0.012 1 493 41 41 GLU HA H 4.873 0.014 1 494 41 41 GLU HB2 H 2.510 0.016 2 495 41 41 GLU HB3 H 2.389 0.015 2 496 41 41 GLU HG2 H 2.643 0.012 2 497 41 41 GLU HG3 H 2.570 0.000 2 498 41 41 GLU C C 177.252 0.035 1 499 41 41 GLU CA C 58.524 0.289 1 500 41 41 GLU CB C 30.495 0.130 1 501 41 41 GLU CG C 36.832 0.145 1 502 41 41 GLU N N 111.905 0.222 1 503 42 42 GLU H H 8.260 0.015 1 504 42 42 GLU HA H 4.866 0.018 1 505 42 42 GLU HB2 H 2.487 0.042 2 506 42 42 GLU HB3 H 2.435 0.008 2 507 42 42 GLU HG2 H 2.664 0.000 2 508 42 42 GLU HG3 H 2.649 0.006 2 509 42 42 GLU C C 179.243 2.817 1 510 42 42 GLU CA C 56.305 0.134 1 511 42 42 GLU CB C 32.068 0.108 1 512 42 42 GLU CG C 37.080 0.050 1 513 42 42 GLU N N 117.504 0.161 1 514 43 43 HIS H H 8.870 0.013 1 515 43 43 HIS HA H 4.473 0.017 1 516 43 43 HIS HB2 H 2.402 0.006 2 517 43 43 HIS HB3 H 1.834 0.011 2 518 43 43 HIS C C 178.220 0.000 1 519 43 43 HIS CA C 64.645 0.139 1 520 43 43 HIS CB C 31.755 0.161 1 521 43 43 HIS N N 119.794 0.147 1 522 44 44 PRO HA H 4.064 0.012 1 523 44 44 PRO HB2 H 0.783 0.007 2 524 44 44 PRO HB3 H -3.193 0.006 2 525 44 44 PRO HG2 H 1.357 0.007 2 526 44 44 PRO HG3 H -0.316 0.007 2 527 44 44 PRO HD2 H 4.405 0.006 2 528 44 44 PRO HD3 H 0.686 0.004 2 529 44 44 PRO CA C 64.813 0.111 1 530 44 44 PRO CB C 31.622 0.151 1 531 44 44 PRO CG C 28.259 0.163 1 532 44 44 PRO CD C 50.676 0.039 1 533 45 45 GLY HA2 H 6.153 0.005 2 534 45 45 GLY HA3 H 5.766 0.010 2 535 45 45 GLY C C 175.173 0.005 1 536 45 45 GLY CA C 46.607 0.094 1 537 46 46 GLY H H 10.293 0.016 1 538 46 46 GLY HA2 H 5.646 0.009 2 539 46 46 GLY HA3 H 5.976 0.007 2 540 46 46 GLY C C 177.050 0.003 1 541 46 46 GLY CA C 46.636 0.185 1 542 46 46 GLY N N 111.781 0.209 1 543 47 47 GLU H H 9.911 0.012 1 544 47 47 GLU HA H 5.780 0.007 1 545 47 47 GLU HB2 H 2.837 0.019 2 546 47 47 GLU HB3 H 2.791 0.023 2 547 47 47 GLU HG2 H 2.873 0.006 2 548 47 47 GLU HG3 H 2.843 0.019 2 549 47 47 GLU C C 179.272 0.026 1 550 47 47 GLU CA C 59.589 0.184 1 551 47 47 GLU CB C 31.802 0.134 1 552 47 47 GLU CG C 36.736 0.084 1 553 47 47 GLU N N 120.670 0.137 1 554 48 48 GLU H H 9.543 0.012 1 555 48 48 GLU HA H 4.232 0.012 1 556 48 48 GLU HB2 H 2.516 0.012 2 557 48 48 GLU HB3 H 2.372 0.008 2 558 48 48 GLU HG2 H 2.634 0.007 2 559 48 48 GLU HG3 H 2.641 0.008 2 560 48 48 GLU C C 179.408 0.057 1 561 48 48 GLU CA C 61.858 0.161 1 562 48 48 GLU CB C 29.328 0.094 1 563 48 48 GLU CG C 36.959 0.130 1 564 48 48 GLU N N 123.553 0.148 1 565 49 49 VAL H H 9.231 0.014 1 566 49 49 VAL HA H 4.097 0.021 1 567 49 49 VAL HB H 2.266 0.018 1 568 49 49 VAL HG1 H 1.566 0.017 2 569 49 49 VAL HG2 H 1.492 0.023 2 570 49 49 VAL C C 176.741 0.045 1 571 49 49 VAL CA C 64.431 0.144 1 572 49 49 VAL CB C 31.475 0.288 1 573 49 49 VAL CG1 C 22.328 0.152 1 574 49 49 VAL CG2 C 21.660 0.060 1 575 49 49 VAL N N 112.037 0.233 1 576 50 50 LEU H H 7.285 0.014 1 577 50 50 LEU HA H 3.153 0.010 1 578 50 50 LEU HB2 H 2.656 0.009 2 579 50 50 LEU HB3 H 0.787 0.013 2 580 50 50 LEU HG H 2.471 0.005 1 581 50 50 LEU HD1 H 3.376 0.006 2 582 50 50 LEU HD2 H -2.435 0.002 2 583 50 50 LEU C C 177.764 0.002 1 584 50 50 LEU CA C 56.407 0.125 1 585 50 50 LEU CB C 41.943 0.082 1 586 50 50 LEU CG C 29.415 0.098 1 587 50 50 LEU CD1 C 26.836 0.078 1 588 50 50 LEU CD2 C 19.797 0.076 1 589 50 50 LEU N N 115.898 0.180 1 590 51 51 ARG H H 8.407 0.010 1 591 51 51 ARG HA H 3.840 0.012 1 592 51 51 ARG HB2 H 2.050 0.019 2 593 51 51 ARG HB3 H 2.001 0.010 2 594 51 51 ARG HG2 H 1.965 0.011 2 595 51 51 ARG HG3 H 1.749 0.008 2 596 51 51 ARG HD2 H 3.359 0.005 2 597 51 51 ARG HD3 H 3.361 0.001 2 598 51 51 ARG C C 179.699 0.053 1 599 51 51 ARG CA C 59.571 0.185 1 600 51 51 ARG CB C 30.239 0.131 1 601 51 51 ARG CG C 27.857 0.197 1 602 51 51 ARG CD C 43.475 0.074 1 603 51 51 ARG N N 118.017 0.193 1 604 52 52 GLU H H 8.140 0.013 1 605 52 52 GLU HA H 3.992 0.012 1 606 52 52 GLU HB2 H 1.954 0.013 2 607 52 52 GLU HB3 H 1.978 0.020 2 608 52 52 GLU HG2 H 2.340 0.065 2 609 52 52 GLU HG3 H 2.337 0.000 2 610 52 52 GLU C C 177.114 0.008 1 611 52 52 GLU CA C 58.923 0.113 1 612 52 52 GLU CB C 30.061 0.135 1 613 52 52 GLU CG C 36.451 0.125 1 614 52 52 GLU N N 116.156 0.227 1 615 53 53 GLN H H 6.636 0.011 1 616 53 53 GLN HA H 4.173 0.011 1 617 53 53 GLN HB2 H 1.820 0.006 2 618 53 53 GLN HB3 H 0.900 0.008 2 619 53 53 GLN HG2 H 2.056 0.007 2 620 53 53 GLN HG3 H 1.428 0.017 2 621 53 53 GLN HE21 H 6.388 0.014 2 622 53 53 GLN HE22 H 7.293 0.016 2 623 53 53 GLN C C 174.405 0.010 1 624 53 53 GLN CA C 53.391 0.086 1 625 53 53 GLN CB C 29.022 0.129 1 626 53 53 GLN CG C 32.963 0.115 1 627 53 53 GLN CD C 177.785 0.011 1 628 53 53 GLN N N 112.569 0.230 1 629 53 53 GLN NE2 N 110.823 0.259 1 630 54 54 ALA H H 6.895 0.010 1 631 54 54 ALA HA H 3.769 0.007 1 632 54 54 ALA HB H 1.410 0.011 1 633 54 54 ALA C C 177.610 0.004 1 634 54 54 ALA CA C 53.540 0.125 1 635 54 54 ALA CB C 20.368 0.170 1 636 54 54 ALA N N 120.684 0.155 1 637 55 55 GLY H H 9.347 0.016 1 638 55 55 GLY HA2 H 3.926 0.009 2 639 55 55 GLY HA3 H 3.556 0.009 2 640 55 55 GLY C C 172.771 0.013 1 641 55 55 GLY CA C 45.436 0.175 1 642 55 55 GLY N N 110.464 0.234 1 643 56 56 GLY H H 7.390 0.020 1 644 56 56 GLY HA2 H 4.216 0.019 2 645 56 56 GLY HA3 H 3.566 0.016 2 646 56 56 GLY C C 171.380 0.013 1 647 56 56 GLY CA C 44.344 0.175 1 648 56 56 GLY N N 104.187 0.311 1 649 57 57 ASP H H 8.291 0.025 1 650 57 57 ASP HA H 4.772 0.010 1 651 57 57 ASP HB2 H 2.713 0.008 2 652 57 57 ASP HB3 H 2.247 0.014 2 653 57 57 ASP C C 175.706 0.012 1 654 57 57 ASP CA C 54.006 0.175 1 655 57 57 ASP CB C 42.240 0.263 1 656 57 57 ASP N N 116.951 0.163 1 657 58 58 ALA H H 8.332 0.016 1 658 58 58 ALA HA H 4.458 0.020 1 659 58 58 ALA HB H 0.177 0.020 1 660 58 58 ALA C C 175.817 0.004 1 661 58 58 ALA CA C 50.024 0.108 1 662 58 58 ALA CB C 20.350 0.297 1 663 58 58 ALA N N 128.575 0.156 1 664 59 59 THR H H 7.860 0.010 1 665 59 59 THR HA H 3.866 0.009 1 666 59 59 THR HB H 2.926 0.012 1 667 59 59 THR HG2 H 0.442 0.013 1 668 59 59 THR C C 175.792 0.024 1 669 59 59 THR CA C 69.384 0.387 1 670 59 59 THR CB C 69.062 0.357 1 671 59 59 THR CG2 C 19.989 0.198 1 672 59 59 THR N N 116.994 0.175 1 673 60 60 GLU H H 8.546 0.016 1 674 60 60 GLU HA H 3.900 0.012 1 675 60 60 GLU HB2 H 1.845 0.011 2 676 60 60 GLU HB3 H 1.919 0.000 2 677 60 60 GLU HG2 H 2.294 0.000 2 678 60 60 GLU HG3 H 2.228 0.000 2 679 60 60 GLU C C 178.358 0.022 1 680 60 60 GLU CA C 60.270 0.087 1 681 60 60 GLU CB C 29.118 0.048 1 682 60 60 GLU CG C 36.55 0.000 1 683 60 60 GLU N N 118.942 0.173 1 684 61 61 ASN H H 7.672 0.015 1 685 61 61 ASN HA H 4.318 0.013 1 686 61 61 ASN HB2 H 2.213 0.016 2 687 61 61 ASN HB3 H 1.789 0.014 2 688 61 61 ASN HD21 H 6.710 0.013 2 689 61 61 ASN HD22 H 7.432 0.016 2 690 61 61 ASN C C 176.979 0.000 1 691 61 61 ASN CA C 56.066 0.283 1 692 61 61 ASN CB C 38.235 0.101 1 693 61 61 ASN CG C 175.242 0.069 1 694 61 61 ASN N N 115.888 0.162 1 695 61 61 ASN ND2 N 111.172 0.247 1 696 62 62 PHE H H 7.991 0.020 1 697 62 62 PHE HA H 3.398 0.009 1 698 62 62 PHE HB2 H 2.899 0.021 2 699 62 62 PHE HB3 H 0.989 0.012 2 700 62 62 PHE HD1 H 7.313 0.051 3 701 62 62 PHE HD2 H 7.266 0.002 3 702 62 62 PHE HE1 H 7.366 0.001 1 703 62 62 PHE HE2 H 7.366 0.000 1 704 62 62 PHE HZ H 7.317 0.001 1 705 62 62 PHE C C 179.768 0.010 1 706 62 62 PHE CA C 62.513 0.108 1 707 62 62 PHE CB C 40.587 0.121 1 708 62 62 PHE CD1 C 131.775 0.000 1 709 62 62 PHE CD2 C 131.750 0.037 1 710 62 62 PHE CE1 C 131.550 0.007 1 711 62 62 PHE CE2 C 131.615 0.000 1 712 62 62 PHE CZ C 129.791 0.006 1 713 62 62 PHE N N 117.606 0.184 1 714 63 63 GLU H H 8.783 0.014 1 715 63 63 GLU HA H 5.416 0.009 1 716 63 63 GLU HB2 H 2.765 0.007 2 717 63 63 GLU HB3 H 2.416 0.015 2 718 63 63 GLU HG2 H 3.030 0.012 2 719 63 63 GLU HG3 H 3.134 0.005 2 720 63 63 GLU C C 180.261 0.035 1 721 63 63 GLU CA C 59.249 0.186 1 722 63 63 GLU CB C 29.749 0.094 1 723 63 63 GLU CG C 35.863 0.061 1 724 63 63 GLU N N 119.197 0.176 1 725 64 64 ASP H H 8.943 0.019 1 726 64 64 ASP HA H 4.854 0.011 1 727 64 64 ASP HB2 H 3.053 0.015 2 728 64 64 ASP HB3 H 2.876 0.008 2 729 64 64 ASP C C 178.586 0.005 1 730 64 64 ASP CA C 57.724 0.339 1 731 64 64 ASP CB C 41.727 0.179 1 732 64 64 ASP CG C 179.186 0.000 1 733 64 64 ASP N N 121.353 0.160 1 734 65 65 VAL H H 8.115 0.011 1 735 65 65 VAL HA H 4.432 0.014 1 736 65 65 VAL HB H 4.317 0.003 1 737 65 65 VAL HG1 H 2.484 0.003 2 738 65 65 VAL HG2 H 1.751 0.002 2 739 65 65 VAL C C 177.777 0.036 1 740 65 65 VAL CA C 65.630 0.250 1 741 65 65 VAL CB C 33.995 0.124 1 742 65 65 VAL CG1 C 23.029 0.208 1 743 65 65 VAL CG2 C 23.242 0.177 1 744 65 65 VAL N N 115.026 0.165 1 745 66 66 GLY H H 8.938 0.012 1 746 66 66 GLY HA2 H 5.070 0.015 2 747 66 66 GLY HA3 H 4.851 0.006 2 748 66 66 GLY C C 176.704 0.034 1 749 66 66 GLY CA C 48.024 0.207 1 750 66 66 GLY N N 108.623 0.253 1 751 67 67 HIS H H 10.967 0.035 1 752 67 67 HIS HA H 4.038 0.005 1 753 67 67 HIS HB2 H 1.510 0.002 2 754 67 67 HIS HB3 H 1.508 0.000 2 755 67 67 HIS C C 178.285 0.003 1 756 67 67 HIS CA C 52.375 0.200 1 757 67 67 HIS CB C 19.607 0.077 1 758 67 67 HIS N N 119.059 0.187 1 759 68 68 SER H H 11.681 0.009 1 760 68 68 SER HA H 4.950 0.012 1 761 68 68 SER HB2 H 4.527 0.007 2 762 68 68 SER HB3 H 4.265 0.020 2 763 68 68 SER C C 176.456 0.006 1 764 68 68 SER CA C 59.489 0.148 1 765 68 68 SER CB C 65.520 0.144 1 766 68 68 SER N N 125.435 0.172 1 767 69 69 THR H H 9.273 0.009 1 768 69 69 THR HA H 4.484 0.016 1 769 69 69 THR HB H 4.473 0.005 1 770 69 69 THR HG2 H 1.578 0.014 1 771 69 69 THR C C 177.274 0.051 1 772 69 69 THR CA C 67.253 0.236 1 773 69 69 THR CB C 68.758 0.185 1 774 69 69 THR CG2 C 22.326 0.358 1 775 69 69 THR N N 116.097 0.162 1 776 70 70 ASP H H 8.263 0.012 1 777 70 70 ASP HA H 4.496 0.014 1 778 70 70 ASP HB2 H 2.688 0.024 2 779 70 70 ASP HB3 H 2.648 0.013 2 780 70 70 ASP C C 179.045 0.001 1 781 70 70 ASP CA C 58.078 0.171 1 782 70 70 ASP CB C 40.416 0.041 1 783 70 70 ASP CG C 179.415 0.000 1 784 70 70 ASP N N 121.319 0.176 1 785 71 71 ALA H H 8.841 0.013 1 786 71 71 ALA HA H 4.225 0.018 1 787 71 71 ALA HB H 2.505 0.015 1 788 71 71 ALA C C 180.711 0.003 1 789 71 71 ALA CA C 56.317 0.107 1 790 71 71 ALA CB C 20.694 0.226 1 791 71 71 ALA N N 123.894 0.158 1 792 72 72 ARG H H 9.169 0.011 1 793 72 72 ARG HA H 4.571 0.012 1 794 72 72 ARG HB2 H 2.593 0.021 2 795 72 72 ARG HB3 H 2.599 0.021 2 796 72 72 ARG HG2 H 3.049 0.008 2 797 72 72 ARG HG3 H 2.784 0.012 2 798 72 72 ARG HD2 H 4.097 0.005 2 799 72 72 ARG HD3 H 3.800 0.008 2 800 72 72 ARG C C 181.047 0.004 1 801 72 72 ARG CA C 60.885 0.272 1 802 72 72 ARG CB C 30.260 0.280 1 803 72 72 ARG CG C 30.792 0.263 1 804 72 72 ARG CD C 44.200 0.085 1 805 72 72 ARG N N 118.382 0.177 1 806 73 73 GLU H H 9.053 0.008 1 807 73 73 GLU HA H 4.287 0.014 1 808 73 73 GLU HB2 H 2.424 0.049 2 809 73 73 GLU HB3 H 2.252 0.014 2 810 73 73 GLU HG2 H 2.522 0.013 2 811 73 73 GLU HG3 H 2.485 0.019 2 812 73 73 GLU C C 180.488 1.516 1 813 73 73 GLU CA C 59.823 0.249 1 814 73 73 GLU CB C 29.409 0.029 1 815 73 73 GLU CG C 35.969 0.182 1 816 73 73 GLU N N 122.672 0.162 1 817 74 74 MET H H 8.495 0.017 1 818 74 74 MET HA H 4.161 0.010 1 819 74 74 MET HB2 H 2.468 0.050 2 820 74 74 MET HB3 H 2.228 0.012 2 821 74 74 MET HG2 H 2.627 0.016 2 822 74 74 MET HG3 H 2.629 0.017 2 823 74 74 MET C C 179.066 0.002 1 824 74 74 MET CA C 58.793 0.246 1 825 74 74 MET CB C 33.130 0.113 1 826 74 74 MET CG C 31.267 0.105 1 827 74 74 MET N N 119.757 0.141 1 828 75 75 SER H H 8.237 0.010 1 829 75 75 SER HA H 3.890 0.001 1 830 75 75 SER HB2 H 3.843 0.009 2 831 75 75 SER HB3 H 3.539 0.014 2 832 75 75 SER C C 174.677 0.014 1 833 75 75 SER CA C 62.237 0.151 1 834 75 75 SER CB C 64.399 0.124 1 835 75 75 SER N N 113.727 0.187 1 836 76 76 LYS H H 7.205 0.013 1 837 76 76 LYS HA H 4.032 0.014 1 838 76 76 LYS HB2 H 1.941 0.000 2 839 76 76 LYS HB3 H 1.925 0.010 2 840 76 76 LYS HG2 H 1.448 0.005 2 841 76 76 LYS HD2 H 1.768 0.025 2 842 76 76 LYS HD3 H 1.821 0.013 2 843 76 76 LYS HE2 H 3.038 0.018 2 844 76 76 LYS HE3 H 3.019 0.000 2 845 76 76 LYS C C 178.542 0.010 1 846 76 76 LYS CA C 59.169 0.199 1 847 76 76 LYS CB C 32.695 0.076 1 848 76 76 LYS CD C 29.687 0.008 1 849 76 76 LYS CE C 41.932 0.000 1 850 76 76 LYS N N 119.982 0.166 1 851 77 77 THR H H 7.445 0.013 1 852 77 77 THR HA H 3.881 0.010 1 853 77 77 THR HB H 3.564 0.012 1 854 77 77 THR HG2 H 0.898 0.011 1 855 77 77 THR C C 174.785 0.007 1 856 77 77 THR CA C 64.410 0.149 1 857 77 77 THR CB C 69.158 0.323 1 858 77 77 THR CG2 C 21.115 0.123 1 859 77 77 THR N N 110.742 0.238 1 860 78 78 PHE H H 7.309 0.011 1 861 78 78 PHE HA H 4.772 0.011 1 862 78 78 PHE HB2 H 3.619 0.008 2 863 78 78 PHE HB3 H 2.559 0.008 2 864 78 78 PHE HD1 H 7.065 0.005 3 865 78 78 PHE HD2 H 7.064 0.003 3 866 78 78 PHE HE1 H 6.848 0.005 3 867 78 78 PHE HE2 H 6.846 0.005 3 868 78 78 PHE HZ H 7.186 0.006 1 869 78 78 PHE C C 174.794 0.000 1 870 78 78 PHE CA C 57.117 0.145 1 871 78 78 PHE CB C 40.358 0.083 1 872 78 78 PHE CD1 C 131.289 0.047 1 873 78 78 PHE CD2 C 131.252 0.080 1 874 78 78 PHE CE1 C 130.843 0.034 1 875 78 78 PHE CE2 C 130.753 0.016 1 876 78 78 PHE CZ C 130.462 0.033 1 877 78 78 PHE N N 117.094 0.185 1 878 79 79 ILE H H 6.844 0.021 1 879 79 79 ILE HA H 3.458 0.008 1 880 79 79 ILE HB H 1.449 0.008 1 881 79 79 ILE HG12 H 1.310 0.010 2 882 79 79 ILE HG13 H -0.227 0.019 2 883 79 79 ILE HG2 H 0.738 0.008 1 884 79 79 ILE HD1 H 0.803 0.011 1 885 79 79 ILE C C 177.746 0.004 1 886 79 79 ILE CA C 63.118 0.150 1 887 79 79 ILE CB C 38.686 0.179 1 888 79 79 ILE CG1 C 29.697 0.169 1 889 79 79 ILE CG2 C 17.258 0.116 1 890 79 79 ILE CD1 C 14.056 0.116 1 891 79 79 ILE N N 119.980 0.194 1 892 80 80 ILE H H 8.565 0.015 1 893 80 80 ILE HA H 4.557 0.009 1 894 80 80 ILE HB H 1.761 0.005 1 895 80 80 ILE HG12 H 0.162 0.009 2 896 80 80 ILE HG13 H -0.088 0.010 2 897 80 80 ILE HG2 H 0.683 0.007 1 898 80 80 ILE HD1 H -1.171 0.012 1 899 80 80 ILE C C 175.791 0.005 1 900 80 80 ILE CA C 60.868 0.297 1 901 80 80 ILE CB C 39.884 0.229 1 902 80 80 ILE CG1 C 25.784 0.155 1 903 80 80 ILE CG2 C 18.617 0.166 1 904 80 80 ILE CD1 C 12.061 0.188 1 905 80 80 ILE N N 119.003 0.160 1 906 81 81 GLY H H 7.315 0.014 1 907 81 81 GLY HA2 H 4.387 0.015 2 908 81 81 GLY HA3 H 4.042 0.020 2 909 81 81 GLY C C 171.309 0.013 1 910 81 81 GLY CA C 45.726 0.171 1 911 81 81 GLY N N 110.060 0.217 1 912 82 82 GLU H H 9.009 0.017 1 913 82 82 GLU HA H 5.112 0.011 1 914 82 82 GLU HB2 H 2.175 0.018 2 915 82 82 GLU HB3 H 1.723 0.014 2 916 82 82 GLU HG2 H 2.231 0.017 2 917 82 82 GLU HG3 H 2.179 0.013 2 918 82 82 GLU C C 175.065 0.009 1 919 82 82 GLU CA C 54.865 0.125 1 920 82 82 GLU CB C 34.643 0.201 1 921 82 82 GLU CG C 37.031 0.103 1 922 82 82 GLU N N 118.105 0.200 1 923 83 83 LEU H H 8.744 0.020 1 924 83 83 LEU HA H 4.584 0.018 1 925 83 83 LEU HB2 H 1.692 0.018 2 926 83 83 LEU HB3 H 1.008 0.014 2 927 83 83 LEU HG H 1.816 0.008 1 928 83 83 LEU HD1 H 0.899 0.013 2 929 83 83 LEU HD2 H 1.045 0.006 2 930 83 83 LEU C C 176.879 0.002 1 931 83 83 LEU CA C 54.640 0.199 1 932 83 83 LEU CB C 43.496 0.068 1 933 83 83 LEU CG C 25.925 0.103 1 934 83 83 LEU CD1 C 27.849 0.162 1 935 83 83 LEU CD2 C 24.196 0.134 1 936 83 83 LEU N N 122.664 0.142 1 937 84 84 HIS H H 9.098 0.019 1 938 84 84 HIS HA H 3.755 0.006 1 939 84 84 HIS HB2 H 2.861 0.019 2 940 84 84 HIS HB3 H 2.593 0.016 2 941 84 84 HIS HD2 H 6.971 0.002 1 942 84 84 HIS C C 174.418 0.000 1 943 84 84 HIS CA C 57.024 0.113 1 944 84 84 HIS CB C 32.070 0.063 1 945 84 84 HIS CD2 C 117.389 0.185 1 946 84 84 HIS N N 130.660 0.166 1 947 85 85 PRO HA H 3.683 0.009 1 948 85 85 PRO HB2 H 2.162 0.005 2 949 85 85 PRO HB3 H 1.742 0.006 2 950 85 85 PRO HG2 H 1.546 0.007 2 951 85 85 PRO HG3 H 1.379 0.018 2 952 85 85 PRO HD2 H 2.256 0.006 2 953 85 85 PRO HD3 H 1.554 0.006 2 954 85 85 PRO C C 178.649 0.014 1 955 85 85 PRO CA C 66.244 0.100 1 956 85 85 PRO CB C 32.463 0.192 1 957 85 85 PRO CG C 27.353 0.113 1 958 85 85 PRO CD C 50.012 0.029 1 959 86 86 ASP H H 10.942 0.019 1 960 86 86 ASP HA H 4.447 0.018 1 961 86 86 ASP HB2 H 2.634 0.016 2 962 86 86 ASP C C 177.404 0.017 1 963 86 86 ASP CA C 57.217 0.121 1 964 86 86 ASP CB C 40.062 0.128 1 965 86 86 ASP N N 120.258 0.178 1 966 87 87 ASP H H 8.127 0.015 1 967 87 87 ASP HA H 4.899 0.014 1 968 87 87 ASP HB2 H 2.846 0.011 2 969 87 87 ASP HB3 H 2.647 0.014 2 970 87 87 ASP C C 176.379 0.033 1 971 87 87 ASP CA C 54.751 0.170 1 972 87 87 ASP CB C 43.258 0.118 1 973 87 87 ASP N N 116.529 0.161 1 974 88 88 ARG H H 7.223 0.020 1 975 88 88 ARG HA H 4.072 0.014 1 976 88 88 ARG HB2 H 1.591 0.000 2 977 88 88 ARG HB3 H 1.105 0.009 2 978 88 88 ARG HG2 H 1.844 0.940 2 979 88 88 ARG HD2 H 2.841 0.033 2 980 88 88 ARG HD3 H 2.649 0.094 2 981 88 88 ARG CA C 60.541 0.145 1 982 88 88 ARG CB C 28.516 0.273 1 983 88 88 ARG CG C 28.518 0.000 1 984 88 88 ARG CD C 42.168 0.090 1 985 88 88 ARG N N 120.212 0.106 1 986 89 89 PRO HA H 4.438 0.016 1 987 89 89 PRO HB2 H 2.347 0.000 2 988 89 89 PRO HB3 H 1.982 0.000 2 989 89 89 PRO HG2 H 2.068 0.000 2 990 89 89 PRO HD2 H 3.622 0.020 2 991 89 89 PRO HD3 H 3.540 0.000 2 992 89 89 PRO C C 177.501 0.000 1 993 89 89 PRO CA C 65.179 0.129 1 994 89 89 PRO CB C 31.738 0.090 1 995 89 89 PRO CG C 27.545 0.000 1 996 89 89 PRO CD C 49.857 0.000 1 997 90 90 LYS H H 7.570 0.014 1 998 90 90 LYS HA H 3.761 0.001 1 999 90 90 LYS HB2 H 2.203 0.004 1 1000 90 90 LYS HB3 H 1.898 0.006 2 1001 90 90 LYS HG2 H 1.486 0.011 2 1002 90 90 LYS HG3 H 1.475 0.012 2 1003 90 90 LYS HD2 H 1.735 0.010 2 1004 90 90 LYS HD3 H 1.734 0.001 2 1005 90 90 LYS HE2 H 3.045 0.004 2 1006 90 90 LYS HE3 H 3.043 0.000 2 1007 90 90 LYS C C 177.132 0.009 1 1008 90 90 LYS CA C 57.498 0.179 1 1009 90 90 LYS CB C 32.647 0.068 1 1010 90 90 LYS CG C 24.240 0.172 1 1011 90 90 LYS CD C 29.071 0.125 1 1012 90 90 LYS CE C 42.142 0.074 1 1013 90 90 LYS N N 115.845 0.219 1 1014 91 91 LEU H H 7.483 0.013 1 1015 91 91 LEU HA H 4.436 0.003 1 1016 91 91 LEU HB2 H 1.658 0.018 2 1017 91 91 LEU HB3 H 1.761 0.008 2 1018 91 91 LEU HG H 1.654 0.020 1 1019 91 91 LEU HD1 H 0.944 0.000 2 1020 91 91 LEU HD2 H 0.884 0.014 2 1021 91 91 LEU C C 176.943 0.012 1 1022 91 91 LEU CA C 55.350 0.088 1 1023 91 91 LEU CB C 42.369 0.080 1 1024 91 91 LEU CG C 27.196 0.101 1 1025 91 91 LEU CD1 C 24.346 0.093 1 1026 91 91 LEU CD2 C 23.659 0.000 1 1027 91 91 LEU N N 118.191 0.209 1 1028 92 92 ASN H H 7.949 0.017 1 1029 92 92 ASN HA H 4.665 0.011 1 1030 92 92 ASN HB2 H 2.826 0.020 2 1031 92 92 ASN HB3 H 2.753 0.010 2 1032 92 92 ASN HD21 H 6.900 0.018 2 1033 92 92 ASN HD22 H 7.552 0.009 2 1034 92 92 ASN C C 176.658 0.018 1 1035 92 92 ASN CA C 53.515 0.123 1 1036 92 92 ASN CB C 39.117 0.116 1 1037 92 92 ASN N N 117.790 0.180 1 1038 92 92 ASN ND2 N 111.958 0.300 1 1039 93 93 LYS H H 8.132 0.018 1 1040 93 93 LYS HA H 4.633 0.004 1 1041 93 93 LYS HB2 H 1.768 0.012 2 1042 93 93 LYS HB3 H 1.739 0.003 2 1043 93 93 LYS HG2 H 1.500 0.016 2 1044 93 93 LYS HG3 H 1.484 0.009 2 1045 93 93 LYS HD2 H 1.717 0.000 2 1046 93 93 LYS HE2 H 2.781 0.000 2 1047 93 93 LYS HE3 H 3.034 0.008 2 1048 93 93 LYS C C 175.592 0.000 1 1049 93 93 LYS CA C 54.314 0.097 1 1050 93 93 LYS CB C 32.680 0.134 1 1051 93 93 LYS CG C 24.195 0.069 1 1052 93 93 LYS CD C 29.084 0.000 1 1053 93 93 LYS CE C 42.247 0.000 1 1054 93 93 LYS N N 122.385 0.232 1 1055 94 94 PRO HA H 4.733 0.016 1 1056 94 94 PRO HB2 H 2.392 0.016 2 1057 94 94 PRO HB3 H 1.954 0.005 2 1058 94 94 PRO HG2 H 2.032 0.007 2 1059 94 94 PRO HG3 H 2.062 0.012 2 1060 94 94 PRO HD2 H 3.857 0.012 2 1061 94 94 PRO HD3 H 3.657 0.014 2 1062 94 94 PRO C C 174.879 0.000 1 1063 94 94 PRO CA C 61.575 0.161 1 1064 94 94 PRO CB C 31.006 0.132 1 1065 94 94 PRO CG C 27.433 0.075 1 1066 94 94 PRO CD C 50.799 0.101 1 1067 95 95 PRO HA H 4.458 0.006 1 1068 95 95 PRO HB2 H 2.362 0.035 2 1069 95 95 PRO HB3 H 1.985 0.005 2 1070 95 95 PRO HG2 H 2.070 0.005 2 1071 95 95 PRO HG3 H 2.141 0.020 2 1072 95 95 PRO HD2 H 3.832 0.009 2 1073 95 95 PRO HD3 H 3.698 0.016 2 1074 95 95 PRO C C 177.095 0.005 1 1075 95 95 PRO CA C 63.455 0.145 1 1076 95 95 PRO CB C 32.006 0.138 1 1077 95 95 PRO CG C 27.580 0.234 1 1078 95 95 PRO CD C 50.575 0.085 1 1079 96 96 GLU H H 8.588 0.015 1 1080 96 96 GLU HA H 4.412 0.000 1 1081 96 96 GLU HB2 H 1.975 0.000 1 1082 96 96 GLU HB3 H 1.975 0.000 1 1083 96 96 GLU HG2 H 2.332 0.000 2 1084 96 96 GLU HG3 H 2.318 0.019 2 1085 96 96 GLU C C 176.678 0.022 1 1086 96 96 GLU CA C 57.261 0.088 1 1087 96 96 GLU CB C 30.493 0.084 1 1088 96 96 GLU N N 120.440 0.201 1 1089 97 97 THR H H 8.116 0.013 1 1090 97 97 THR HA H 4.363 0.015 1 1091 97 97 THR HB H 4.223 0.002 1 1092 97 97 THR HG2 H 1.229 0.015 1 1093 97 97 THR C C 174.091 0.000 1 1094 97 97 THR CA C 62.372 0.085 1 1095 97 97 THR CB C 70.120 0.127 1 1096 97 97 THR CG2 C 21.614 0.044 1 1097 97 97 THR N N 114.965 0.187 1 1098 98 98 LEU H H 8.197 0.011 1 1099 98 98 LEU HA H 4.399 0.008 1 1100 98 98 LEU HB2 H 1.683 0.012 2 1101 98 98 LEU HB3 H 1.699 0.005 2 1102 98 98 LEU HG H 0.949 0.000 1 1103 98 98 LEU HD1 H 0.949 0.000 2 1104 98 98 LEU HD2 H 0.879 0.007 2 1105 98 98 LEU C C 176.323 0.000 1 1106 98 98 LEU CA C 55.474 0.178 1 1107 98 98 LEU CB C 42.409 0.185 1 1108 98 98 LEU CG C 25.363 0.000 1 1109 98 98 LEU CD1 C 25.363 0.000 1 1110 98 98 LEU CD2 C 23.398 0.143 1 1111 98 98 LEU N N 124.886 0.153 1 1112 99 99 ILE H H 8.131 0.023 1 1113 99 99 ILE HA H 4.289 0.013 1 1114 99 99 ILE HB H 1.975 0.027 1 1115 99 99 ILE HG12 H 1.497 0.007 2 1116 99 99 ILE HG13 H 1.263 0.021 2 1117 99 99 ILE HG2 H 1.015 0.017 1 1118 99 99 ILE HD1 H 0.950 0.003 1 1119 99 99 ILE C C 174.012 0.000 1 1120 99 99 ILE CA C 61.340 0.210 1 1121 99 99 ILE CB C 38.676 0.105 1 1122 99 99 ILE CG1 C 27.140 0.092 1 1123 99 99 ILE CG2 C 17.119 0.203 1 1124 99 99 ILE CD1 C 13.561 0.241 1 1125 99 99 ILE N N 122.176 0.119 1 1126 100 100 THR H H 8.233 0.012 1 1127 100 100 THR HA H 4.208 0.018 1 1128 100 100 THR HB H 4.234 0.022 1 1129 100 100 THR HG2 H 1.194 0.011 1 1130 100 100 THR C C 173.651 0.000 1 1131 100 100 THR CA C 61.910 0.269 1 1132 100 100 THR CB C 70.251 0.220 1 1133 100 100 THR CG2 C 20.839 0.020 1 1134 100 100 THR N N 118.138 0.149 1 1135 101 101 THR H H 8.161 0.035 1 1136 101 101 THR HB H 4.467 0.005 1 1137 101 101 THR HG2 H 1.585 0.001 1 1138 101 101 THR CA C 61.959 0.177 1 1139 101 101 THR CB C 70.342 0.199 1 1140 101 101 THR CG2 C 22.474 0.000 1 1141 101 101 THR N N 122.471 0.102 1 1142 102 102 ILE H H 8.116 0.021 1 1143 102 102 ILE HA H 4.386 0.184 1 1144 102 102 ILE HB H 1.911 0.006 1 1145 102 102 ILE HG12 H 1.510 0.013 2 1146 102 102 ILE HG13 H 1.232 0.017 2 1147 102 102 ILE HG2 H 0.943 0.001 1 1148 102 102 ILE HD1 H 0.887 0.003 1 1149 102 102 ILE C C 174.144 0.000 1 1150 102 102 ILE CA C 61.469 0.283 1 1151 102 102 ILE CB C 38.932 0.276 1 1152 102 102 ILE CG1 C 27.336 0.177 1 1153 102 102 ILE CG2 C 17.492 0.079 1 1154 102 102 ILE CD1 C 12.779 0.104 1 1155 102 102 ILE N N 116.466 0.211 1 1156 103 103 ASP H H 8.389 0.010 1 1157 103 103 ASP HA H 4.622 0.023 1 1158 103 103 ASP HB2 H 2.659 0.004 2 1159 103 103 ASP HB3 H 2.708 0.024 2 1160 103 103 ASP C C 174.182 0.000 1 1161 103 103 ASP CA C 54.461 0.205 1 1162 103 103 ASP CB C 41.407 0.239 1 1163 103 103 ASP N N 124.121 0.128 1 stop_ save_