data_34077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the cinaciguat bound human beta1 H-NOX. ; _BMRB_accession_number 34077 _BMRB_flat_file_name bmr34077.str _Entry_type original _Submission_date 2016-12-13 _Accession_date 2016-12-13 _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 Matzapetakis M. . . 2 Saraiva I. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1077 "13C chemical shifts" 890 "15N chemical shifts" 365 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-07 original BMRB . stop_ _Original_release_date 2017-01-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the cinaciguat bound human beta1 H-NOX. ; _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 Matzapetakis M. . . 2 Saraiva I. H. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Guanylate cyclase soluble subunit beta-1 (E.C.4.6.1.2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_Z90 $entity_Z90 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 22460.486 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 194 _Mol_residue_sequence ; MYGFVNHALELLVIRNYGPE VWEDIKKEAQLDEEGQFLVR IIYDDSKTYDLVAAASKVLN LNAGEILQMFGKMFFVFCQE SGYDTILRVLGSNVREFLQN LDALHDHLATIYPGMRAPSF RCTDAEKGKGLILHYYSERE GLQDIVIGIIKTVAQQIHGT EIDMKVIQQRNEECDHTQFL IEEKESKEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 GLY 4 PHE 5 VAL 6 ASN 7 HIS 8 ALA 9 LEU 10 GLU 11 LEU 12 LEU 13 VAL 14 ILE 15 ARG 16 ASN 17 TYR 18 GLY 19 PRO 20 GLU 21 VAL 22 TRP 23 GLU 24 ASP 25 ILE 26 LYS 27 LYS 28 GLU 29 ALA 30 GLN 31 LEU 32 ASP 33 GLU 34 GLU 35 GLY 36 GLN 37 PHE 38 LEU 39 VAL 40 ARG 41 ILE 42 ILE 43 TYR 44 ASP 45 ASP 46 SER 47 LYS 48 THR 49 TYR 50 ASP 51 LEU 52 VAL 53 ALA 54 ALA 55 ALA 56 SER 57 LYS 58 VAL 59 LEU 60 ASN 61 LEU 62 ASN 63 ALA 64 GLY 65 GLU 66 ILE 67 LEU 68 GLN 69 MET 70 PHE 71 GLY 72 LYS 73 MET 74 PHE 75 PHE 76 VAL 77 PHE 78 CYS 79 GLN 80 GLU 81 SER 82 GLY 83 TYR 84 ASP 85 THR 86 ILE 87 LEU 88 ARG 89 VAL 90 LEU 91 GLY 92 SER 93 ASN 94 VAL 95 ARG 96 GLU 97 PHE 98 LEU 99 GLN 100 ASN 101 LEU 102 ASP 103 ALA 104 LEU 105 HIS 106 ASP 107 HIS 108 LEU 109 ALA 110 THR 111 ILE 112 TYR 113 PRO 114 GLY 115 MET 116 ARG 117 ALA 118 PRO 119 SER 120 PHE 121 ARG 122 CYS 123 THR 124 ASP 125 ALA 126 GLU 127 LYS 128 GLY 129 LYS 130 GLY 131 LEU 132 ILE 133 LEU 134 HIS 135 TYR 136 TYR 137 SER 138 GLU 139 ARG 140 GLU 141 GLY 142 LEU 143 GLN 144 ASP 145 ILE 146 VAL 147 ILE 148 GLY 149 ILE 150 ILE 151 LYS 152 THR 153 VAL 154 ALA 155 GLN 156 GLN 157 ILE 158 HIS 159 GLY 160 THR 161 GLU 162 ILE 163 ASP 164 MET 165 LYS 166 VAL 167 ILE 168 GLN 169 GLN 170 ARG 171 ASN 172 GLU 173 GLU 174 CYS 175 ASP 176 HIS 177 THR 178 GLN 179 PHE 180 LEU 181 ILE 182 GLU 183 GLU 184 LYS 185 GLU 186 SER 187 LYS 188 GLU 189 HIS 190 HIS 191 HIS 192 HIS 193 HIS 194 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_Z90 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_Z90 (4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid)" _BMRB_code Z90 _PDB_code Z90 _Molecular_mass 565.699 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OAA OAA O . 0 . ? OAB OAB O . 0 . ? OAC OAC O . 0 . ? OAD OAD O . 0 . ? CAE CAE C . 0 . ? CAF CAF C . 0 . ? CAG CAG C . 0 . ? CAH CAH C . 0 . ? CAI CAI C . 0 . ? CAJ CAJ C . 0 . ? CAK CAK C . 0 . ? CAL CAL C . 0 . ? CAM CAM C . 0 . ? CAN CAN C . 0 . ? CAO CAO C . 0 . ? CAP CAP C . 0 . ? CAQ CAQ C . 0 . ? CAR CAR C . 0 . ? CAS CAS C . 0 . ? CAT CAT C . 0 . ? CAU CAU C . 0 . ? CAV CAV C . 0 . ? CAW CAW C . 0 . ? CAX CAX C . 0 . ? CAY CAY C . 0 . ? CAZ CAZ C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CBE CBE C . 0 . ? OBF OBF O . 0 . ? CBG CBG C . 0 . ? CBH CBH C . 0 . ? CBI CBI C . 0 . ? CBJ CBJ C . 0 . ? CBK CBK C . 0 . ? CBL CBL C . 0 . ? CBM CBM C . 0 . ? CBN CBN C . 0 . ? CBO CBO C . 0 . ? NBP NBP N . 0 . ? HOAA HOAA H . 0 . ? HOAD HOAD H . 0 . ? HAE HAE H . 0 . ? HAF HAF H . 0 . ? HAG HAG H . 0 . ? HAH HAH H . 0 . ? HAI HAI H . 0 . ? HAJ HAJ H . 0 . ? HAK HAK H . 0 . ? HAL HAL H . 0 . ? HAM HAM H . 0 . ? HAN HAN H . 0 . ? HAO HAO H . 0 . ? HAP HAP H . 0 . ? HAQ HAQ H . 0 . ? HAR HAR H . 0 . ? HAS HAS H . 0 . ? HAT HAT H . 0 . ? HAU HAU H . 0 . ? HAV HAV H . 0 . ? HAVA HAVA H . 0 . ? HAW HAW H . 0 . ? HAWA HAWA H . 0 . ? HAX HAX H . 0 . ? HAXA HAXA H . 0 . ? HAY HAY H . 0 . ? HAYA HAYA H . 0 . ? HAZ HAZ H . 0 . ? HAZA HAZA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? HBE HBE H . 0 . ? HBEA HBEA 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 CBG OAA ? ? SING OAA HOAA ? ? DOUB CBH OAB ? ? DOUB OAC CBG ? ? SING CBH OAD ? ? SING OAD HOAD ? ? DOUB CAF CAE ? ? SING CAE CAG ? ? SING CAE HAE ? ? SING CAJ CAF ? ? SING CAF HAF ? ? DOUB CAK CAG ? ? SING CAG HAG ? ? DOUB CAI CAH ? ? SING CAH CAL ? ? SING CAH HAH ? ? SING CAI CAM ? ? SING CAI HAI ? ? DOUB CAJ CBI ? ? SING CAJ HAJ ? ? SING CBI CAK ? ? SING CAK HAK ? ? DOUB CAL CBN ? ? SING CAL HAL ? ? DOUB CAM CBO ? ? SING CAM HAM ? ? DOUB CAP CAN ? ? SING CAN CBJ ? ? SING CAN HAN ? ? SING CAQ CAO ? ? DOUB CBJ CAO ? ? SING CAO HAO ? ? SING CAP CBK ? ? SING CAP HAP ? ? DOUB CBK CAQ ? ? SING CAQ HAQ ? ? DOUB CBL CAR ? ? SING CAR CAT ? ? SING CAR HAR ? ? SING CBL CAS ? ? DOUB CAS CAU ? ? SING CAS HAS ? ? DOUB CAT CBM ? ? SING CAT HAT ? ? SING CAU CBM ? ? SING CAU HAU ? ? SING CAW CAV ? ? SING CAX CAV ? ? SING CAV HAV ? ? SING CAV HAVA ? ? SING CAW CBB ? ? SING CAW HAW ? ? SING CAW HAWA ? ? SING CAX CBG ? ? SING CAX HAX ? ? SING CAX HAXA ? ? SING CAZ CAY ? ? SING CAY CBI ? ? SING CAY HAY ? ? SING CAY HAYA ? ? SING CBJ CAZ ? ? SING CAZ HAZ ? ? SING CAZ HAZA ? ? SING CBN CBA ? ? SING CBA CBC ? ? SING CBA HBA ? ? SING CBA HBAA ? ? SING NBP CBB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING CBC NBP ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING OBF CBD ? ? SING CBD CBK ? ? SING CBD HBD ? ? SING CBD HBDA ? ? SING NBP CBE ? ? SING CBE CBL ? ? SING CBE HBE ? ? SING CBE HBEA ? ? SING CBO OBF ? ? SING CBM CBH ? ? SING CBO CBN ? ? 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'GUCY1B3, GUC1B3, GUCSB3, GUCY1B1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] beta1 H-NOX, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_H[C]_H{[c(0)]+[n(0)]}.through-space_11 _Saveframe_category NMR_applied_experiment _Experiment_name H[C]_H{[c(0)]+[n(0)]}.through-space _Sample_label $sample_1 save_ save_H[c(0)]_H[c(0)].through-space_12 _Saveframe_category NMR_applied_experiment _Experiment_name H[c(0)]_H[c(0)].through-space _Sample_label $sample_1 save_ save_H_H{[n(0)]+[c(0)]}.through-space_13 _Saveframe_category NMR_applied_experiment _Experiment_name H_H{[n(0)]+[c(0)]}.through-space _Sample_label $sample_1 save_ save_H[c(0)]_H[c(0)].relayed_14 _Saveframe_category NMR_applied_experiment _Experiment_name H[c(0)]_H[c(0)].relayed _Sample_label $sample_1 save_ save_3D_HN(COCA)HA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)HA' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.81 internal indirect . . . 0.251449530 water H 1 protons ppm 4.81 internal direct . . . 1.0 water N 15 protons ppm 4.81 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCO' '3D (H)CCH-TOCSY' '3D HNCA' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' H[C]_H{[c(0)]+[n(0)]}.through-space H[c(0)]_H[c(0)].through-space H_H{[n(0)]+[c(0)]}.through-space H[c(0)]_H[c(0)].relayed '3D HN(COCA)HA' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_Z90 _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 1 201 1 Z90 HAE H 6.903 0.011 1 2 201 1 Z90 HAH H 7.177 0.008 1 3 201 1 Z90 HAI H 6.469 0.008 1 4 201 1 Z90 HAM H 6.923 0.018 1 5 201 1 Z90 HAY H 1.843 0.006 1 6 201 1 Z90 HAZ H 1.650 0.005 1 7 201 1 Z90 HBD H 5.108 0.002 2 8 201 1 Z90 HBDA H 4.846 0.016 2 9 201 1 Z90 HAF H 6.707 0.009 1 10 201 1 Z90 HAG H 6.707 0.009 1 11 201 1 Z90 HAJ H 6.015 0.006 1 12 201 1 Z90 HAK H 6.015 0.006 1 13 201 1 Z90 HAN H 6.713 0.015 1 14 201 1 Z90 HAO H 6.713 0.015 1 15 201 1 Z90 HAP H 7.367 0.006 1 16 201 1 Z90 HAQ H 7.367 0.006 1 17 201 1 Z90 HAR H 7.943 0.007 1 18 201 1 Z90 HAS H 7.943 0.007 1 19 201 1 Z90 HAT H 7.383 0.007 1 20 201 1 Z90 HAU H 7.383 0.007 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCO' '3D (H)CCH-TOCSY' '3D HNCA' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' H[C]_H{[c(0)]+[n(0)]}.through-space H[c(0)]_H[c(0)].through-space H_H{[n(0)]+[c(0)]}.through-space H[c(0)]_H[c(0)].relayed '3D HN(COCA)HA' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 TYR H H 9.921 0.011 1 2 2 2 TYR CA C 62.005 0.048 1 3 2 2 TYR N N 124.846 0.035 1 4 3 3 GLY H H 9.643 0.006 1 5 3 3 GLY CA C 48.175 0.000 1 6 3 3 GLY N N 109.427 0.041 1 7 4 4 PHE H H 7.389 0.011 1 8 4 4 PHE N N 114.714 0.028 1 9 5 5 VAL H H 7.614 0.008 1 10 5 5 VAL CA C 67.247 0.037 1 11 5 5 VAL N N 119.477 0.046 1 12 6 6 ASN H H 6.718 0.010 1 13 6 6 ASN CA C 55.388 0.010 1 14 6 6 ASN CB C 36.248 0.000 1 15 6 6 ASN N N 116.063 0.025 1 16 7 7 HIS H H 8.861 0.001 1 17 7 7 HIS CA C 58.543 0.000 1 18 7 7 HIS N N 117.576 0.000 1 19 8 8 ALA H H 7.502 0.011 1 20 8 8 ALA CA C 55.149 0.010 1 21 8 8 ALA N N 119.214 0.069 1 22 9 9 LEU H H 7.118 0.003 1 23 9 9 LEU CA C 57.746 0.019 1 24 9 9 LEU N N 119.839 0.026 1 25 10 10 GLU H H 7.258 0.006 1 26 10 10 GLU HA H 1.720 0.000 1 27 10 10 GLU CA C 58.880 0.016 1 28 10 10 GLU N N 120.635 0.030 1 29 11 11 LEU H H 7.743 0.005 1 30 11 11 LEU CA C 57.671 0.022 1 31 11 11 LEU N N 116.042 0.023 1 32 12 12 LEU H H 7.889 0.001 1 33 12 12 LEU CA C 58.715 0.058 1 34 12 12 LEU N N 118.852 0.005 1 35 13 13 VAL H H 7.949 0.005 1 36 13 13 VAL CA C 66.869 0.001 1 37 13 13 VAL N N 117.167 0.060 1 38 14 14 ILE H H 9.008 0.000 1 39 14 14 ILE CA C 66.625 0.001 1 40 14 14 ILE N N 120.706 0.006 1 41 15 15 ARG H H 8.542 0.003 1 42 15 15 ARG CA C 59.613 0.002 1 43 15 15 ARG N N 115.694 0.019 1 44 16 16 ASN H H 7.492 0.007 1 45 16 16 ASN HD21 H 6.959 0.000 1 46 16 16 ASN CA C 55.070 0.028 1 47 16 16 ASN N N 113.635 0.024 1 48 16 16 ASN ND2 N 111.717 0.000 1 49 17 17 TYR H H 8.548 0.003 1 50 17 17 TYR CA C 59.122 0.009 1 51 17 17 TYR N N 117.295 0.014 1 52 18 18 GLY H H 8.083 0.004 1 53 18 18 GLY CA C 45.067 0.000 1 54 18 18 GLY N N 109.336 0.016 1 55 19 19 PRO CA C 65.444 0.000 1 56 20 20 GLU H H 9.289 0.007 1 57 20 20 GLU CA C 60.281 0.038 1 58 20 20 GLU N N 120.744 0.028 1 59 21 21 VAL H H 7.486 0.004 1 60 21 21 VAL CA C 65.477 0.022 1 61 21 21 VAL N N 120.318 0.021 1 62 22 22 TRP H H 7.343 0.005 1 63 22 22 TRP HE1 H 10.108 0.000 1 64 22 22 TRP CA C 59.542 0.087 1 65 22 22 TRP N N 119.398 0.017 1 66 22 22 TRP NE1 N 128.479 0.000 1 67 23 23 GLU H H 7.939 0.001 1 68 23 23 GLU CA C 59.641 0.012 1 69 23 23 GLU N N 117.054 0.025 1 70 24 24 ASP H H 7.691 0.003 1 71 24 24 ASP CA C 57.812 0.000 1 72 24 24 ASP N N 120.340 0.017 1 73 25 25 ILE H H 8.153 0.004 1 74 25 25 ILE HD1 H 0.985 0.000 1 75 25 25 ILE CA C 66.377 0.000 1 76 25 25 ILE CD1 C 15.497 0.000 1 77 25 25 ILE N N 123.006 0.022 1 78 26 26 LYS H H 8.019 0.004 1 79 26 26 LYS CA C 61.232 0.015 1 80 26 26 LYS N N 118.903 0.019 1 81 27 27 LYS H H 7.830 0.001 1 82 27 27 LYS CA C 59.602 0.006 1 83 27 27 LYS N N 117.907 0.000 1 84 28 28 GLU H H 8.060 0.003 1 85 28 28 GLU CA C 58.564 0.006 1 86 28 28 GLU N N 122.451 0.024 1 87 29 29 ALA H H 7.971 0.005 1 88 29 29 ALA CA C 52.004 0.006 1 89 29 29 ALA N N 118.741 0.019 1 90 30 30 GLN H H 7.833 0.005 1 91 30 30 GLN HE21 H 7.548 0.000 1 92 30 30 GLN HE22 H 6.726 0.000 1 93 30 30 GLN CA C 56.864 0.018 1 94 30 30 GLN N N 113.449 0.014 1 95 30 30 GLN NE2 N 112.141 0.002 1 96 31 31 LEU H H 8.166 0.004 1 97 31 31 LEU CA C 54.245 0.031 1 98 31 31 LEU N N 118.972 0.050 1 99 32 32 ASP H H 8.705 0.003 1 100 32 32 ASP CA C 55.094 0.006 1 101 32 32 ASP N N 120.355 0.032 1 102 33 33 GLU H H 8.223 0.003 1 103 33 33 GLU CA C 56.698 0.000 1 104 33 33 GLU N N 118.783 0.022 1 105 34 34 GLU H H 8.091 0.004 1 106 34 34 GLU CA C 56.647 0.030 1 107 34 34 GLU N N 121.739 0.043 1 108 35 35 GLY H H 8.182 0.004 1 109 35 35 GLY CA C 45.033 0.018 1 110 35 35 GLY N N 110.093 0.019 1 111 36 36 GLN H H 7.903 0.002 1 112 36 36 GLN CA C 55.483 0.010 1 113 36 36 GLN N N 119.161 0.041 1 114 37 37 PHE H H 9.472 0.011 1 115 37 37 PHE CA C 59.086 0.005 1 116 37 37 PHE N N 122.096 0.052 1 117 38 38 LEU H H 8.639 0.005 1 118 38 38 LEU CA C 54.605 0.017 1 119 38 38 LEU N N 125.462 0.030 1 120 39 39 VAL H H 8.088 0.004 1 121 39 39 VAL CA C 66.107 0.007 1 122 39 39 VAL N N 116.246 0.037 1 123 40 40 ARG H H 8.067 0.005 1 124 40 40 ARG CA C 56.171 0.010 1 125 40 40 ARG N N 112.445 0.043 1 126 41 41 ILE H H 7.412 0.001 1 127 41 41 ILE CA C 58.224 0.011 1 128 41 41 ILE N N 120.703 0.000 1 129 42 42 ILE H H 7.973 0.005 1 130 42 42 ILE CA C 62.404 0.006 1 131 42 42 ILE N N 124.492 0.021 1 132 43 43 TYR H H 7.987 0.003 1 133 43 43 TYR CA C 57.032 0.000 1 134 43 43 TYR N N 126.526 0.029 1 135 46 46 SER H H 8.979 0.004 1 136 46 46 SER CA C 62.012 0.000 1 137 46 46 SER N N 114.422 0.041 1 138 47 47 LYS H H 7.467 0.004 1 139 47 47 LYS CA C 59.197 0.026 1 140 47 47 LYS N N 118.891 0.046 1 141 48 48 THR H H 7.539 0.006 1 142 48 48 THR CA C 67.051 0.054 1 143 48 48 THR N N 114.530 0.041 1 144 49 49 TYR H H 7.162 0.005 1 145 49 49 TYR CA C 62.183 0.005 1 146 49 49 TYR N N 119.074 0.019 1 147 50 50 ASP H H 9.024 0.001 1 148 50 50 ASP CA C 57.612 0.016 1 149 50 50 ASP N N 120.741 0.000 1 150 51 51 LEU H H 7.865 0.005 1 151 51 51 LEU CA C 58.404 0.009 1 152 51 51 LEU N N 121.630 0.021 1 153 52 52 VAL H H 8.145 0.005 1 154 52 52 VAL CA C 67.608 0.031 1 155 52 52 VAL N N 119.729 0.023 1 156 53 53 ALA H H 8.114 0.005 1 157 53 53 ALA CA C 55.321 0.000 1 158 53 53 ALA N N 121.963 0.038 1 159 54 54 ALA H H 8.102 0.006 1 160 54 54 ALA CA C 55.156 0.004 1 161 54 54 ALA N N 121.289 0.018 1 162 55 55 ALA H H 8.910 0.004 1 163 55 55 ALA CA C 55.169 0.017 1 164 55 55 ALA N N 120.859 0.018 1 165 56 56 SER H H 8.281 0.005 1 166 56 56 SER CA C 61.513 0.007 1 167 56 56 SER N N 112.691 0.020 1 168 57 57 LYS H H 7.448 0.012 1 169 57 57 LYS CA C 59.294 0.007 1 170 57 57 LYS N N 120.080 0.063 1 171 58 58 VAL H H 8.520 0.003 1 172 58 58 VAL CA C 66.081 0.000 1 173 58 58 VAL N N 119.111 0.023 1 174 59 59 LEU H H 8.508 0.003 1 175 59 59 LEU HD2 H 0.161 0.001 1 176 59 59 LEU CA C 54.814 0.041 1 177 59 59 LEU CD1 C 24.490 0.000 2 178 59 59 LEU CD2 C 21.382 0.021 2 179 59 59 LEU N N 114.953 0.013 1 180 60 60 ASN H H 7.575 0.005 1 181 60 60 ASN HD21 H 7.456 0.000 1 182 60 60 ASN HD22 H 6.750 0.000 1 183 60 60 ASN CA C 54.120 0.015 1 184 60 60 ASN N N 116.055 0.016 1 185 60 60 ASN ND2 N 111.740 0.009 1 186 61 61 LEU H H 7.616 0.005 1 187 61 61 LEU CA C 52.903 0.018 1 188 61 61 LEU N N 117.218 0.019 1 189 62 62 ASN H H 9.038 0.004 1 190 62 62 ASN HD21 H 7.122 0.000 1 191 62 62 ASN HD22 H 7.841 0.000 1 192 62 62 ASN CA C 53.551 0.066 1 193 62 62 ASN N N 120.272 0.022 1 194 62 62 ASN ND2 N 114.516 0.006 1 195 63 63 ALA H H 9.045 0.004 1 196 63 63 ALA CA C 56.133 0.012 1 197 63 63 ALA N N 125.548 0.034 1 198 64 64 GLY H H 8.552 0.003 1 199 64 64 GLY CA C 47.999 0.002 1 200 64 64 GLY N N 104.005 0.023 1 201 65 65 GLU H H 7.412 0.000 1 202 65 65 GLU CA C 59.380 0.024 1 203 65 65 GLU N N 120.703 0.000 1 204 66 66 ILE H H 7.758 0.006 1 205 66 66 ILE CA C 64.167 0.004 1 206 66 66 ILE N N 119.336 0.024 1 207 67 67 LEU H H 8.858 0.005 1 208 67 67 LEU CA C 58.490 0.015 1 209 67 67 LEU N N 119.923 0.024 1 210 68 68 GLN H H 8.210 0.017 1 211 68 68 GLN HE21 H 8.083 0.000 1 212 68 68 GLN HE22 H 6.828 0.000 1 213 68 68 GLN CA C 60.822 0.008 1 214 68 68 GLN N N 118.980 0.180 1 215 68 68 GLN NE2 N 110.915 0.000 1 216 69 69 MET H H 8.163 0.005 1 217 69 69 MET CA C 59.633 0.068 1 218 69 69 MET N N 120.799 0.026 1 219 70 70 PHE H H 9.218 0.006 1 220 70 70 PHE HA H 4.259 0.000 1 221 70 70 PHE CA C 59.548 0.017 1 222 70 70 PHE N N 122.069 0.022 1 223 71 71 GLY H H 8.585 0.005 1 224 71 71 GLY CA C 48.607 0.006 1 225 71 71 GLY N N 107.920 0.023 1 226 72 72 LYS H H 7.525 0.006 1 227 72 72 LYS CA C 60.068 0.000 1 228 72 72 LYS N N 120.939 0.025 1 229 73 73 MET H H 8.132 0.009 1 230 73 73 MET CA C 56.490 0.006 1 231 73 73 MET N N 117.814 0.025 1 232 74 74 PHE H H 9.362 0.005 1 233 74 74 PHE CA C 62.144 0.004 1 234 74 74 PHE N N 121.280 0.040 1 235 75 75 PHE H H 7.959 0.007 1 236 75 75 PHE CA C 62.871 0.016 1 237 75 75 PHE N N 119.290 0.038 1 238 76 76 VAL H H 8.066 0.008 1 239 76 76 VAL CA C 66.780 0.085 1 240 76 76 VAL N N 121.359 0.035 1 241 77 77 PHE H H 8.993 0.003 1 242 77 77 PHE CA C 59.686 0.018 1 243 77 77 PHE N N 120.413 0.021 1 244 78 78 CYS H H 8.300 0.005 1 245 78 78 CYS CA C 64.978 0.015 1 246 78 78 CYS N N 120.424 0.040 1 247 79 79 GLN H H 8.056 0.006 1 248 79 79 GLN CA C 59.724 0.005 1 249 79 79 GLN N N 120.714 0.035 1 250 80 80 GLU H H 8.633 0.007 1 251 80 80 GLU CA C 58.925 0.007 1 252 80 80 GLU N N 119.865 0.045 1 253 81 81 SER H H 7.430 0.004 1 254 81 81 SER CA C 58.578 0.034 1 255 81 81 SER N N 111.461 0.020 1 256 82 82 GLY H H 7.494 0.006 1 257 82 82 GLY CA C 45.628 0.000 1 258 82 82 GLY N N 106.819 0.044 1 259 83 83 TYR H H 8.093 0.006 1 260 83 83 TYR N N 117.543 0.030 1 261 84 84 ASP H H 8.861 0.009 1 262 84 84 ASP N N 118.803 0.059 1 263 89 89 VAL H H 7.699 0.002 1 264 89 89 VAL CA C 62.729 0.000 1 265 89 89 VAL N N 111.791 0.028 1 266 90 90 LEU CA C 56.733 0.000 1 267 91 91 GLY H H 7.461 0.003 1 268 91 91 GLY CA C 46.036 0.000 1 269 91 91 GLY N N 100.420 0.027 1 270 92 92 SER H H 9.275 0.006 1 271 92 92 SER CA C 59.119 0.000 1 272 92 92 SER N N 116.455 0.056 1 273 93 93 ASN H H 7.606 0.004 1 274 93 93 ASN HD21 H 7.358 0.000 1 275 93 93 ASN HD22 H 6.672 0.000 1 276 93 93 ASN CA C 51.525 0.017 1 277 93 93 ASN N N 115.498 0.021 1 278 93 93 ASN ND2 N 113.673 0.035 1 279 94 94 VAL H H 8.465 0.007 1 280 94 94 VAL CA C 66.773 0.004 1 281 94 94 VAL N N 118.472 0.018 1 282 95 95 ARG H H 8.113 0.003 1 283 95 95 ARG CA C 60.537 0.007 1 284 95 95 ARG N N 120.318 0.021 1 285 96 96 GLU H H 8.327 0.003 1 286 96 96 GLU CA C 59.465 0.000 1 287 96 96 GLU N N 117.963 0.024 1 288 97 97 PHE H H 7.830 0.001 1 289 97 97 PHE CA C 61.239 0.007 1 290 97 97 PHE N N 117.907 0.000 1 291 98 98 LEU H H 8.071 0.001 1 292 98 98 LEU CA C 57.439 0.052 1 293 98 98 LEU N N 115.883 0.030 1 294 99 99 GLN H H 8.227 0.003 1 295 99 99 GLN HE21 H 7.390 0.001 1 296 99 99 GLN HE22 H 6.815 0.001 1 297 99 99 GLN CA C 58.329 0.021 1 298 99 99 GLN CD C 180.577 0.015 1 299 99 99 GLN N N 115.859 0.019 1 300 99 99 GLN NE2 N 110.452 0.006 1 301 100 100 ASN H H 7.665 0.012 1 302 100 100 ASN HD21 H 6.734 0.000 1 303 100 100 ASN C C 175.707 0.000 1 304 100 100 ASN CA C 53.111 0.009 1 305 100 100 ASN N N 116.229 0.023 1 306 100 100 ASN ND2 N 109.405 0.000 1 307 101 101 LEU H H 7.233 0.007 1 308 101 101 LEU HD1 H 0.109 0.000 2 309 101 101 LEU HD2 H 0.180 0.000 2 310 101 101 LEU CA C 58.075 0.000 1 311 101 101 LEU CD1 C 23.848 0.000 2 312 101 101 LEU CD2 C 25.526 0.000 2 313 101 101 LEU N N 121.824 0.032 1 314 102 102 ASP C C 178.380 0.000 1 315 102 102 ASP CA C 57.505 0.000 1 316 103 103 ALA H H 7.925 0.006 1 317 103 103 ALA CA C 54.298 0.000 1 318 103 103 ALA N N 122.818 0.026 1 319 110 110 THR H H 7.428 0.004 1 320 110 110 THR N N 108.935 0.053 1 321 114 114 GLY CA C 45.350 0.000 1 322 115 115 MET H H 8.261 0.008 1 323 115 115 MET CA C 58.104 0.020 1 324 115 115 MET N N 122.002 0.016 1 325 116 116 ARG H H 9.832 0.005 1 326 116 116 ARG CA C 54.358 0.000 1 327 116 116 ARG N N 131.452 0.041 1 328 117 117 ALA H H 8.412 0.003 1 329 117 117 ALA CA C 51.101 0.000 1 330 117 117 ALA N N 124.815 0.027 1 331 118 118 PRO CA C 62.596 0.000 1 332 119 119 SER H H 8.585 0.004 1 333 119 119 SER CA C 57.020 0.000 1 334 119 119 SER N N 112.620 0.027 1 335 120 120 PHE H H 8.348 0.001 1 336 120 120 PHE HA H 6.339 0.000 1 337 120 120 PHE CA C 56.682 0.034 1 338 120 120 PHE N N 120.908 0.086 1 339 121 121 ARG H H 8.861 0.005 1 340 121 121 ARG CA C 55.385 0.006 1 341 121 121 ARG N N 117.874 0.009 1 342 122 122 CYS H H 9.383 0.011 1 343 122 122 CYS HA H 6.093 0.000 1 344 122 122 CYS CA C 57.808 0.064 1 345 122 122 CYS N N 123.697 0.118 1 346 123 123 THR H H 9.667 0.004 1 347 123 123 THR CA C 60.639 0.020 1 348 123 123 THR N N 119.536 0.056 1 349 124 124 ASP H H 8.527 0.010 1 350 124 124 ASP CA C 55.412 0.014 1 351 124 124 ASP N N 120.774 0.030 1 352 125 125 ALA H H 8.024 0.006 1 353 125 125 ALA CA C 52.188 0.023 1 354 125 125 ALA N N 124.029 0.022 1 355 126 126 GLU H H 8.668 0.008 1 356 126 126 GLU CA C 58.287 0.000 1 357 126 126 GLU N N 120.727 0.032 1 358 127 127 LYS H H 8.104 0.000 1 359 127 127 LYS CA C 56.520 0.000 1 360 127 127 LYS N N 117.311 0.000 1 361 129 129 LYS H H 8.217 0.017 1 362 129 129 LYS CA C 55.936 0.000 1 363 129 129 LYS N N 118.998 0.209 1 364 130 130 GLY H H 8.265 0.006 1 365 130 130 GLY CA C 45.238 0.016 1 366 130 130 GLY N N 108.386 0.012 1 367 131 131 LEU H H 8.823 0.004 1 368 131 131 LEU CA C 53.972 0.007 1 369 131 131 LEU N N 121.783 0.033 1 370 132 132 ILE H H 9.289 0.005 1 371 132 132 ILE CA C 58.874 0.006 1 372 132 132 ILE N N 122.701 0.064 1 373 133 133 LEU H H 9.157 0.005 1 374 133 133 LEU CA C 52.878 0.080 1 375 133 133 LEU N N 127.669 0.021 1 376 134 134 HIS H H 10.033 0.006 1 377 134 134 HIS CA C 55.820 0.000 1 378 134 134 HIS N N 128.883 0.033 1 379 135 135 TYR H H 9.351 0.010 1 380 135 135 TYR CA C 54.811 0.005 1 381 135 135 TYR N N 126.308 0.040 1 382 136 136 TYR H H 9.266 0.004 1 383 136 136 TYR CA C 56.565 0.028 1 384 136 136 TYR N N 131.613 0.030 1 385 137 137 SER H H 7.826 0.004 1 386 137 137 SER CA C 56.535 0.003 1 387 137 137 SER N N 114.858 0.028 1 388 138 138 GLU H H 9.422 0.004 1 389 138 138 GLU CA C 56.923 0.000 1 390 138 138 GLU N N 125.427 0.025 1 391 139 139 ARG H H 9.324 0.004 1 392 139 139 ARG CA C 55.860 0.000 1 393 139 139 ARG N N 121.339 0.042 1 394 140 140 GLU H H 8.457 0.004 1 395 140 140 GLU CA C 55.486 0.008 1 396 140 140 GLU N N 121.615 0.015 1 397 141 141 GLY H H 8.848 0.005 1 398 141 141 GLY CA C 47.568 0.013 1 399 141 141 GLY N N 109.181 0.044 1 400 142 142 LEU H H 8.592 0.004 1 401 142 142 LEU CA C 54.190 0.000 1 402 142 142 LEU N N 118.141 0.027 1 403 143 143 GLN H H 9.408 0.003 1 404 143 143 GLN HE21 H 7.262 0.000 1 405 143 143 GLN HE22 H 7.635 0.000 1 406 143 143 GLN CA C 60.444 0.013 1 407 143 143 GLN N N 121.183 0.015 1 408 143 143 GLN NE2 N 111.285 0.003 1 409 144 144 ASP H H 9.745 0.003 1 410 144 144 ASP CA C 58.777 0.000 1 411 144 144 ASP N N 119.941 0.020 1 412 145 145 ILE H H 7.867 0.001 1 413 145 145 ILE CA C 65.588 0.000 1 414 145 145 ILE N N 118.660 0.001 1 415 146 146 VAL H H 6.782 0.006 1 416 146 146 VAL HA H 3.184 0.001 1 417 146 146 VAL CA C 67.081 0.020 1 418 146 146 VAL N N 119.014 0.026 1 419 147 147 ILE H H 7.627 0.006 1 420 147 147 ILE CA C 65.220 0.000 1 421 147 147 ILE N N 118.243 0.021 1 422 148 148 GLY H H 7.836 0.005 1 423 148 148 GLY CA C 47.908 0.008 1 424 148 148 GLY N N 103.917 0.019 1 425 149 149 ILE H H 8.398 0.002 1 426 149 149 ILE CA C 66.395 0.042 1 427 149 149 ILE N N 120.998 0.000 1 428 150 150 ILE H H 8.375 0.005 1 429 150 150 ILE CA C 65.887 0.007 1 430 150 150 ILE N N 119.073 0.021 1 431 151 151 LYS H H 8.826 0.002 1 432 151 151 LYS CA C 61.281 0.033 1 433 151 151 LYS N N 117.867 0.000 1 434 152 152 THR H H 7.149 0.007 1 435 152 152 THR CA C 67.216 0.001 1 436 152 152 THR N N 115.228 0.009 1 437 153 153 VAL H H 8.543 0.004 1 438 153 153 VAL HG1 H 0.019 0.000 1 439 153 153 VAL CA C 66.765 0.033 1 440 153 153 VAL CG1 C 19.751 0.000 1 441 153 153 VAL N N 123.387 0.014 1 442 154 154 ALA H H 8.367 0.003 1 443 154 154 ALA CA C 55.576 0.009 1 444 154 154 ALA N N 120.680 0.038 1 445 155 155 GLN H H 7.274 0.006 1 446 155 155 GLN HE21 H 7.805 0.000 1 447 155 155 GLN HE22 H 6.727 0.000 1 448 155 155 GLN CA C 59.260 0.004 1 449 155 155 GLN N N 114.946 0.010 1 450 155 155 GLN NE2 N 112.268 0.000 1 451 156 156 GLN H H 8.821 0.005 1 452 156 156 GLN HE21 H 6.781 0.000 1 453 156 156 GLN HE22 H 7.575 0.000 1 454 156 156 GLN CA C 58.434 0.004 1 455 156 156 GLN N N 115.376 0.014 1 456 156 156 GLN NE2 N 111.637 0.012 1 457 157 157 ILE H H 8.353 0.005 1 458 157 157 ILE CA C 62.605 0.043 1 459 157 157 ILE N N 116.051 0.019 1 460 158 158 HIS H H 6.544 0.004 1 461 158 158 HIS CA C 57.434 0.010 1 462 158 158 HIS N N 114.815 0.022 1 463 159 159 GLY H H 7.262 0.005 1 464 159 159 GLY CA C 47.533 0.025 1 465 159 159 GLY N N 110.332 0.022 1 466 160 160 THR H H 8.420 0.004 1 467 160 160 THR CA C 60.789 0.017 1 468 160 160 THR N N 116.660 0.020 1 469 161 161 GLU H H 8.564 0.002 1 470 161 161 GLU CA C 55.628 0.003 1 471 161 161 GLU N N 125.239 0.005 1 472 162 162 ILE H H 8.145 0.004 1 473 162 162 ILE CA C 58.785 0.003 1 474 162 162 ILE N N 115.730 0.022 1 475 163 163 ASP H H 8.974 0.004 1 476 163 163 ASP CA C 53.282 0.000 1 477 163 163 ASP N N 121.612 0.016 1 478 164 164 MET CA C 55.167 0.000 1 479 165 165 LYS H H 8.494 0.003 1 480 165 165 LYS CA C 54.338 0.010 1 481 165 165 LYS N N 122.613 0.042 1 482 166 166 VAL H H 9.225 0.005 1 483 166 166 VAL CA C 64.034 0.031 1 484 166 166 VAL N N 124.236 0.049 1 485 167 167 ILE H H 8.667 0.007 1 486 167 167 ILE CA C 61.491 0.015 1 487 167 167 ILE N N 122.384 0.033 1 488 168 168 GLN H H 7.429 0.003 1 489 168 168 GLN CA C 55.968 0.009 1 490 168 168 GLN N N 121.059 0.040 1 491 169 169 GLN H H 8.607 0.005 1 492 169 169 GLN HE21 H 7.712 0.000 1 493 169 169 GLN HE22 H 6.795 0.000 1 494 169 169 GLN CA C 54.680 0.015 1 495 169 169 GLN N N 126.722 0.042 1 496 169 169 GLN NE2 N 113.921 0.012 1 497 170 170 ARG H H 7.835 0.006 1 498 170 170 ARG CA C 57.036 0.004 1 499 170 170 ARG N N 122.932 0.029 1 500 171 171 ASN H H 9.150 0.007 1 501 171 171 ASN HD21 H 7.006 0.000 1 502 171 171 ASN CA C 53.019 0.000 1 503 171 171 ASN N N 127.111 0.036 1 504 171 171 ASN ND2 N 111.385 0.000 1 505 172 172 GLU CA C 59.407 0.000 1 506 173 173 GLU H H 8.113 0.005 1 507 173 173 GLU CA C 56.697 0.013 1 508 173 173 GLU N N 116.483 0.029 1 509 174 174 CYS H H 7.845 0.007 1 510 174 174 CYS CA C 58.647 0.010 1 511 174 174 CYS N N 120.759 0.025 1 512 175 175 ASP H H 8.453 0.005 1 513 175 175 ASP N N 126.226 0.032 1 514 176 176 HIS H H 7.434 0.009 1 515 176 176 HIS CA C 55.293 0.007 1 516 176 176 HIS N N 114.748 0.047 1 517 177 177 THR H H 7.698 0.005 1 518 177 177 THR CA C 61.697 0.022 1 519 177 177 THR N N 115.468 0.069 1 520 178 178 GLN H H 8.913 0.005 1 521 178 178 GLN CA C 54.137 0.027 1 522 178 178 GLN N N 123.575 0.050 1 523 179 179 PHE H H 9.485 0.006 1 524 179 179 PHE CA C 55.206 0.001 1 525 179 179 PHE N N 120.937 0.033 1 526 180 180 LEU H H 9.210 0.006 1 527 180 180 LEU CA C 54.339 0.011 1 528 180 180 LEU N N 123.669 0.043 1 529 181 181 ILE H H 9.646 0.004 1 530 181 181 ILE CA C 60.783 0.014 1 531 181 181 ILE N N 128.960 0.029 1 532 182 182 GLU H H 8.555 0.000 1 533 182 182 GLU CA C 54.676 0.006 1 534 182 182 GLU N N 125.278 0.033 1 535 183 183 GLU H H 9.023 0.004 1 536 183 183 GLU CA C 57.132 0.008 1 537 183 183 GLU N N 124.111 0.018 1 538 184 184 LYS H H 8.403 0.000 1 539 184 184 LYS CA C 56.488 0.074 1 540 184 184 LYS N N 124.582 0.000 1 541 185 185 GLU H H 8.518 0.002 1 542 185 185 GLU CA C 56.562 0.000 1 543 185 185 GLU N N 122.326 0.000 1 544 186 186 SER H H 8.424 0.007 1 545 186 186 SER N N 117.621 0.067 1 546 188 188 GLU H H 8.398 0.002 1 547 188 188 GLU N N 121.019 0.020 1 stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCO' '3D (H)CCH-TOCSY' '3D HNCA' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' H[C]_H{[c(0)]+[n(0)]}.through-space H[c(0)]_H[c(0)].through-space H_H{[n(0)]+[c(0)]}.through-space H[c(0)]_H[c(0)].relayed '3D HN(COCA)HA' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.148 0.018 1 2 1 1 MET HE H 0.795 0.002 1 3 1 1 MET C C 174.033 0.000 1 4 1 1 MET CE C 16.846 0.035 1 5 2 2 TYR H H 9.844 0.007 1 6 2 2 TYR HA H 4.202 0.004 1 7 2 2 TYR HD1 H 7.104 0.005 1 8 2 2 TYR HD2 H 7.104 0.005 1 9 2 2 TYR C C 179.646 0.000 1 10 2 2 TYR CA C 61.965 0.098 1 11 2 2 TYR CB C 40.461 0.064 1 12 2 2 TYR N N 124.544 0.023 1 13 3 3 GLY H H 9.586 0.006 1 14 3 3 GLY HA2 H 3.891 0.008 2 15 3 3 GLY HA3 H 5.051 0.012 2 16 3 3 GLY C C 174.218 0.000 1 17 3 3 GLY CA C 47.990 0.072 1 18 3 3 GLY N N 109.723 0.073 1 19 4 4 PHE H H 7.237 0.013 1 20 4 4 PHE HA H 4.228 0.003 1 21 4 4 PHE HB2 H 2.615 0.006 2 22 4 4 PHE HB3 H 2.357 0.000 2 23 4 4 PHE C C 175.684 0.000 1 24 4 4 PHE CA C 58.866 0.048 1 25 4 4 PHE N N 114.727 0.017 1 26 5 5 VAL H H 7.550 0.006 1 27 5 5 VAL HA H 3.892 0.002 1 28 5 5 VAL HB H 1.987 0.002 1 29 5 5 VAL HG1 H 0.989 0.010 2 30 5 5 VAL HG2 H 0.679 0.009 2 31 5 5 VAL C C 176.517 0.000 1 32 5 5 VAL CA C 67.109 0.062 1 33 5 5 VAL CB C 30.926 0.063 1 34 5 5 VAL CG1 C 24.656 0.027 2 35 5 5 VAL CG2 C 19.958 0.044 2 36 5 5 VAL N N 119.006 0.059 1 37 6 6 ASN H H 6.774 0.009 1 38 6 6 ASN HA H 3.996 0.005 1 39 6 6 ASN C C 177.087 0.012 1 40 6 6 ASN CA C 55.341 0.058 1 41 6 6 ASN CB C 35.870 0.056 1 42 6 6 ASN N N 115.951 0.045 1 43 7 7 HIS H H 8.820 0.006 1 44 7 7 HIS HA H 4.456 0.006 1 45 7 7 HIS HB2 H 2.607 0.002 2 46 7 7 HIS HB3 H 2.647 0.002 2 47 7 7 HIS HD2 H 6.097 0.002 1 48 7 7 HIS C C 175.456 0.000 1 49 7 7 HIS CA C 58.263 0.080 1 50 7 7 HIS CB C 28.865 0.026 1 51 7 7 HIS CD2 C 121.719 0.000 1 52 7 7 HIS N N 117.060 0.023 1 53 8 8 ALA H H 7.405 0.014 1 54 8 8 ALA HA H 3.439 0.007 1 55 8 8 ALA HB H 1.523 0.010 1 56 8 8 ALA C C 177.891 0.012 1 57 8 8 ALA CA C 55.044 0.067 1 58 8 8 ALA CB C 17.026 0.053 1 59 8 8 ALA N N 119.576 0.036 1 60 9 9 LEU H H 6.942 0.018 1 61 9 9 LEU HA H 3.580 0.005 1 62 9 9 LEU HB2 H 1.474 0.016 1 63 9 9 LEU HD1 H 0.526 0.016 2 64 9 9 LEU HD2 H 0.359 0.010 2 65 9 9 LEU C C 176.389 0.000 1 66 9 9 LEU CA C 57.515 0.032 1 67 9 9 LEU CB C 40.171 0.096 1 68 9 9 LEU CD1 C 26.412 0.047 2 69 9 9 LEU CD2 C 22.379 0.044 2 70 9 9 LEU N N 119.658 0.022 1 71 10 10 GLU H H 7.152 0.006 1 72 10 10 GLU HA H 1.546 0.014 1 73 10 10 GLU HG2 H 1.405 0.006 2 74 10 10 GLU HG3 H 0.805 0.014 2 75 10 10 GLU C C 177.263 0.005 1 76 10 10 GLU CA C 58.579 0.055 1 77 10 10 GLU CB C 29.873 0.026 1 78 10 10 GLU CG C 35.034 0.021 1 79 10 10 GLU N N 120.271 0.068 1 80 11 11 LEU H H 7.573 0.007 1 81 11 11 LEU HA H 3.478 0.011 1 82 11 11 LEU HB2 H 1.402 0.010 2 83 11 11 LEU HB3 H 0.841 0.012 2 84 11 11 LEU HD1 H 0.272 0.008 2 85 11 11 LEU HD2 H 0.497 0.005 2 86 11 11 LEU C C 178.675 0.063 1 87 11 11 LEU CA C 57.517 0.029 1 88 11 11 LEU CB C 42.486 0.088 1 89 11 11 LEU CD1 C 25.301 0.069 2 90 11 11 LEU CD2 C 22.042 0.052 2 91 11 11 LEU N N 115.801 0.030 1 92 12 12 LEU H H 7.749 0.005 1 93 12 12 LEU HA H 3.796 0.006 1 94 12 12 LEU HD1 H 0.871 0.009 1 95 12 12 LEU C C 178.610 0.016 1 96 12 12 LEU CA C 58.587 0.093 1 97 12 12 LEU CB C 41.256 0.060 1 98 12 12 LEU CG C 27.152 0.004 1 99 12 12 LEU CD1 C 25.029 0.030 1 100 12 12 LEU N N 118.735 0.015 1 101 13 13 VAL H H 7.844 0.008 1 102 13 13 VAL HA H 3.805 0.004 1 103 13 13 VAL HG1 H 0.995 0.004 1 104 13 13 VAL C C 178.632 0.021 1 105 13 13 VAL CA C 66.779 0.084 1 106 13 13 VAL CB C 31.165 0.009 1 107 13 13 VAL CG1 C 21.825 0.002 2 108 13 13 VAL CG2 C 22.991 0.012 2 109 13 13 VAL N N 116.995 0.045 1 110 14 14 ILE H H 8.852 0.010 1 111 14 14 ILE HA H 3.226 0.008 1 112 14 14 ILE HB H 1.539 0.005 1 113 14 14 ILE HG12 H 0.712 0.007 2 114 14 14 ILE HG13 H 1.411 0.010 2 115 14 14 ILE HG2 H 0.718 0.005 1 116 14 14 ILE HD1 H 0.601 0.004 1 117 14 14 ILE C C 178.548 0.000 1 118 14 14 ILE CA C 66.561 0.074 1 119 14 14 ILE CB C 37.616 0.115 1 120 14 14 ILE CG1 C 29.738 0.037 1 121 14 14 ILE CG2 C 17.124 0.029 1 122 14 14 ILE CD1 C 13.731 0.010 1 123 14 14 ILE N N 120.749 0.032 1 124 15 15 ARG H H 8.452 0.006 1 125 15 15 ARG HA H 3.938 0.006 1 126 15 15 ARG HD2 H 3.054 0.001 1 127 15 15 ARG C C 177.805 0.032 1 128 15 15 ARG CA C 59.625 0.045 1 129 15 15 ARG CB C 30.065 0.065 1 130 15 15 ARG CD C 43.229 0.065 1 131 15 15 ARG N N 115.564 0.057 1 132 16 16 ASN H H 7.410 0.004 1 133 16 16 ASN HA H 4.449 0.003 1 134 16 16 ASN HB2 H 2.561 0.005 1 135 16 16 ASN HD21 H 6.910 0.003 1 136 16 16 ASN HD22 H 7.496 0.002 1 137 16 16 ASN C C 175.070 0.008 1 138 16 16 ASN CA C 54.906 0.055 1 139 16 16 ASN CB C 39.630 0.066 1 140 16 16 ASN CG C 176.758 0.012 1 141 16 16 ASN N N 113.649 0.063 1 142 16 16 ASN ND2 N 111.735 0.050 1 143 17 17 TYR H H 8.462 0.004 1 144 17 17 TYR HA H 4.659 0.005 1 145 17 17 TYR HB2 H 3.156 0.015 2 146 17 17 TYR HB3 H 2.904 0.002 2 147 17 17 TYR HD1 H 7.198 0.017 1 148 17 17 TYR HD2 H 7.198 0.017 1 149 17 17 TYR HE1 H 6.596 0.009 1 150 17 17 TYR HE2 H 6.596 0.009 1 151 17 17 TYR C C 175.877 0.010 1 152 17 17 TYR CA C 58.995 0.040 1 153 17 17 TYR CB C 39.725 0.035 1 154 17 17 TYR CE1 C 117.912 0.000 1 155 17 17 TYR CE2 C 117.912 0.000 1 156 17 17 TYR N N 117.275 0.065 1 157 18 18 GLY H H 7.978 0.004 1 158 18 18 GLY HA2 H 4.222 0.002 2 159 18 18 GLY HA3 H 4.736 0.000 2 160 18 18 GLY C C 172.398 0.000 1 161 18 18 GLY CA C 44.843 0.012 1 162 18 18 GLY N N 109.470 0.043 1 163 19 19 PRO HA H 4.341 0.006 1 164 19 19 PRO HB2 H 2.338 0.007 2 165 19 19 PRO HB3 H 2.136 0.010 2 166 19 19 PRO HG2 H 2.159 0.003 2 167 19 19 PRO HG3 H 2.106 0.008 2 168 19 19 PRO HD2 H 3.944 0.008 2 169 19 19 PRO HD3 H 3.632 0.009 2 170 19 19 PRO C C 179.082 0.000 1 171 19 19 PRO CA C 65.234 0.049 1 172 19 19 PRO CB C 31.768 0.019 1 173 19 19 PRO CG C 27.399 0.067 1 174 19 19 PRO CD C 50.227 0.046 1 175 20 20 GLU H H 9.182 0.004 1 176 20 20 GLU HA H 4.040 0.006 1 177 20 20 GLU HB2 H 2.025 0.010 2 178 20 20 GLU HB3 H 2.016 0.003 2 179 20 20 GLU HG2 H 2.305 0.000 1 180 20 20 GLU C C 178.747 0.048 1 181 20 20 GLU CA C 60.236 0.034 1 182 20 20 GLU CB C 28.008 0.036 1 183 20 20 GLU CG C 36.564 0.000 1 184 20 20 GLU N N 120.822 0.028 1 185 21 21 VAL H H 7.407 0.005 1 186 21 21 VAL HA H 3.791 0.006 1 187 21 21 VAL HB H 1.900 0.009 1 188 21 21 VAL HG1 H 0.995 0.009 2 189 21 21 VAL HG2 H 0.738 0.012 2 190 21 21 VAL C C 178.131 0.016 1 191 21 21 VAL CA C 65.527 0.079 1 192 21 21 VAL CB C 31.443 0.100 1 193 21 21 VAL CG1 C 22.976 0.087 2 194 21 21 VAL CG2 C 21.729 0.050 2 195 21 21 VAL N N 120.473 0.044 1 196 22 22 TRP H H 7.230 0.006 1 197 22 22 TRP HA H 4.662 0.009 1 198 22 22 TRP HB2 H 3.410 0.003 2 199 22 22 TRP HB3 H 3.050 0.004 2 200 22 22 TRP HD1 H 7.306 0.004 1 201 22 22 TRP HE1 H 10.018 0.004 1 202 22 22 TRP HE3 H 6.568 0.009 1 203 22 22 TRP HZ2 H 7.365 0.005 1 204 22 22 TRP HH2 H 6.797 0.004 1 205 22 22 TRP C C 176.743 0.010 1 206 22 22 TRP CA C 59.362 0.044 1 207 22 22 TRP CB C 29.997 0.100 1 208 22 22 TRP CD1 C 127.763 0.000 1 209 22 22 TRP CE3 C 119.876 0.000 1 210 22 22 TRP CZ2 C 114.501 0.000 1 211 22 22 TRP CH2 C 123.174 0.000 1 212 22 22 TRP N N 119.302 0.064 1 213 22 22 TRP NE1 N 128.393 0.080 1 214 23 23 GLU H H 7.829 0.004 1 215 23 23 GLU HA H 3.572 0.006 1 216 23 23 GLU HB2 H 2.086 0.011 2 217 23 23 GLU HB3 H 2.047 0.019 2 218 23 23 GLU HG2 H 2.362 0.003 2 219 23 23 GLU HG3 H 2.349 0.009 2 220 23 23 GLU C C 179.148 0.002 1 221 23 23 GLU CA C 59.466 0.026 1 222 23 23 GLU CB C 28.309 0.001 1 223 23 23 GLU CG C 35.810 0.055 1 224 23 23 GLU N N 116.907 0.042 1 225 24 24 ASP H H 7.656 0.006 1 226 24 24 ASP HA H 4.305 0.006 1 227 24 24 ASP HB2 H 2.888 0.007 2 228 24 24 ASP HB3 H 2.510 0.007 2 229 24 24 ASP C C 179.285 0.024 1 230 24 24 ASP CA C 57.707 0.061 1 231 24 24 ASP CB C 40.351 0.035 1 232 24 24 ASP N N 120.439 0.044 1 233 25 25 ILE H H 8.075 0.007 1 234 25 25 ILE HA H 3.258 0.007 1 235 25 25 ILE HB H 1.795 0.006 1 236 25 25 ILE HG12 H 0.543 0.008 1 237 25 25 ILE HG2 H 0.572 0.010 1 238 25 25 ILE HD1 H 0.864 0.005 1 239 25 25 ILE C C 176.669 0.022 1 240 25 25 ILE CA C 66.336 0.073 1 241 25 25 ILE CB C 37.266 0.034 1 242 25 25 ILE CG1 C 31.216 0.024 1 243 25 25 ILE CG2 C 17.049 0.086 1 244 25 25 ILE CD1 C 15.388 0.058 1 245 25 25 ILE N N 123.128 0.054 1 246 26 26 LYS H H 7.912 0.009 1 247 26 26 LYS HA H 3.150 0.006 1 248 26 26 LYS HB2 H 1.376 0.009 2 249 26 26 LYS HB3 H 1.177 0.008 2 250 26 26 LYS HG2 H 0.414 0.014 2 251 26 26 LYS HG3 H 0.255 0.015 2 252 26 26 LYS HE2 H 2.600 0.012 2 253 26 26 LYS HE3 H 2.246 0.006 2 254 26 26 LYS C C 178.570 0.019 1 255 26 26 LYS CA C 61.126 0.086 1 256 26 26 LYS CB C 31.214 0.034 1 257 26 26 LYS CG C 25.151 0.055 1 258 26 26 LYS CD C 29.091 0.071 1 259 26 26 LYS CE C 41.557 0.028 1 260 26 26 LYS N N 118.878 0.006 1 261 27 27 LYS H H 7.754 0.007 1 262 27 27 LYS HA H 3.913 0.009 1 263 27 27 LYS HB2 H 1.812 0.006 2 264 27 27 LYS HB3 H 1.813 0.006 2 265 27 27 LYS HG2 H 1.294 0.013 2 266 27 27 LYS HG3 H 1.464 0.003 2 267 27 27 LYS HD2 H 1.613 0.005 2 268 27 27 LYS HD3 H 1.606 0.005 2 269 27 27 LYS HE2 H 2.883 0.009 2 270 27 27 LYS HE3 H 2.891 0.000 2 271 27 27 LYS C C 180.719 0.012 1 272 27 27 LYS CA C 59.568 0.035 1 273 27 27 LYS CB C 32.358 0.055 1 274 27 27 LYS CG C 24.947 0.024 1 275 27 27 LYS CD C 29.151 0.038 1 276 27 27 LYS CE C 42.139 0.017 1 277 27 27 LYS N N 117.843 0.088 1 278 28 28 GLU H H 7.955 0.007 1 279 28 28 GLU HA H 3.945 0.009 1 280 28 28 GLU HB2 H 2.029 0.003 2 281 28 28 GLU HB3 H 1.913 0.020 2 282 28 28 GLU C C 177.157 0.050 1 283 28 28 GLU CA C 58.425 0.037 1 284 28 28 GLU CB C 28.654 0.058 1 285 28 28 GLU N N 122.515 0.046 1 286 29 29 ALA H H 7.865 0.009 1 287 29 29 ALA HA H 4.204 0.008 1 288 29 29 ALA HB H 1.138 0.007 1 289 29 29 ALA C C 175.217 0.022 1 290 29 29 ALA CA C 51.898 0.066 1 291 29 29 ALA CB C 18.651 0.028 1 292 29 29 ALA N N 118.612 0.059 1 293 30 30 GLN H H 7.734 0.005 1 294 30 30 GLN HA H 3.838 0.005 1 295 30 30 GLN HB2 H 2.254 0.021 2 296 30 30 GLN HB3 H 2.180 0.005 2 297 30 30 GLN HG2 H 2.179 0.004 2 298 30 30 GLN HG3 H 1.379 0.000 2 299 30 30 GLN HE21 H 7.496 0.003 1 300 30 30 GLN HE22 H 6.664 0.005 1 301 30 30 GLN C C 175.493 0.005 1 302 30 30 GLN CA C 56.653 0.033 1 303 30 30 GLN CB C 25.749 0.048 1 304 30 30 GLN CG C 34.224 0.090 1 305 30 30 GLN CD C 181.362 0.008 1 306 30 30 GLN N N 113.409 0.074 1 307 30 30 GLN NE2 N 112.466 0.013 1 308 31 31 LEU H H 8.087 0.011 1 309 31 31 LEU HA H 4.561 0.005 1 310 31 31 LEU HB2 H 1.645 0.016 2 311 31 31 LEU HB3 H 1.226 0.013 2 312 31 31 LEU HD1 H 0.897 0.011 2 313 31 31 LEU HD2 H 0.916 0.006 2 314 31 31 LEU C C 176.593 0.058 1 315 31 31 LEU CA C 54.037 0.010 1 316 31 31 LEU CB C 42.649 0.122 1 317 31 31 LEU CD1 C 26.023 0.049 2 318 31 31 LEU CD2 C 23.955 0.010 2 319 31 31 LEU N N 118.918 0.046 1 320 32 32 ASP H H 8.650 0.004 1 321 32 32 ASP HA H 4.178 0.009 1 322 32 32 ASP HB2 H 2.514 0.013 2 323 32 32 ASP HB3 H 2.425 0.004 2 324 32 32 ASP C C 176.387 0.008 1 325 32 32 ASP CA C 54.886 0.028 1 326 32 32 ASP CB C 40.579 0.019 1 327 32 32 ASP N N 120.300 0.053 1 328 33 33 GLU H H 8.190 0.011 1 329 33 33 GLU HA H 4.156 0.009 1 330 33 33 GLU HB2 H 1.734 0.008 2 331 33 33 GLU HB3 H 1.977 0.018 2 332 33 33 GLU C C 176.474 0.000 1 333 33 33 GLU CA C 56.473 0.001 1 334 33 33 GLU CB C 29.893 0.004 1 335 33 33 GLU CG C 36.203 0.000 1 336 33 33 GLU N N 118.817 0.049 1 337 34 34 GLU H H 8.012 0.004 1 338 34 34 GLU HA H 4.100 0.006 1 339 34 34 GLU HB2 H 1.863 0.007 1 340 34 34 GLU C C 176.871 0.007 1 341 34 34 GLU CA C 56.356 0.032 1 342 34 34 GLU CB C 30.232 0.000 1 343 34 34 GLU N N 121.807 0.026 1 344 35 35 GLY H H 8.131 0.004 1 345 35 35 GLY HA2 H 3.926 0.008 2 346 35 35 GLY HA3 H 3.721 0.004 2 347 35 35 GLY C C 173.261 0.005 1 348 35 35 GLY CA C 44.749 0.047 1 349 35 35 GLY N N 110.281 0.076 1 350 36 36 GLN H H 7.874 0.005 1 351 36 36 GLN HA H 4.417 0.006 1 352 36 36 GLN C C 175.956 0.019 1 353 36 36 GLN CA C 55.347 0.057 1 354 36 36 GLN CB C 30.273 0.101 1 355 36 36 GLN N N 119.071 0.058 1 356 37 37 PHE H H 9.338 0.008 1 357 37 37 PHE HA H 4.318 0.019 1 358 37 37 PHE HB2 H 2.620 0.003 1 359 37 37 PHE HD1 H 6.554 0.010 1 360 37 37 PHE HD2 H 6.554 0.010 1 361 37 37 PHE HE1 H 6.949 0.006 1 362 37 37 PHE HE2 H 6.949 0.006 1 363 37 37 PHE C C 175.024 0.000 1 364 37 37 PHE CA C 59.146 0.054 1 365 37 37 PHE CB C 38.942 0.057 1 366 37 37 PHE CD1 C 132.274 0.000 1 367 37 37 PHE CD2 C 132.274 0.000 1 368 37 37 PHE N N 121.872 0.062 1 369 38 38 LEU H H 8.577 0.006 1 370 38 38 LEU HA H 4.421 0.006 1 371 38 38 LEU HB2 H 1.906 0.010 2 372 38 38 LEU HB3 H 1.636 0.004 2 373 38 38 LEU HG H 1.752 0.001 1 374 38 38 LEU HD1 H 0.950 0.005 2 375 38 38 LEU HD2 H 0.811 0.013 2 376 38 38 LEU C C 179.278 0.010 1 377 38 38 LEU CA C 54.433 0.098 1 378 38 38 LEU CB C 41.806 0.096 1 379 38 38 LEU CG C 27.042 0.059 1 380 38 38 LEU CD1 C 25.257 0.096 2 381 38 38 LEU CD2 C 22.638 0.021 2 382 38 38 LEU N N 125.684 0.085 1 383 39 39 VAL H H 8.037 0.012 1 384 39 39 VAL HA H 3.616 0.005 1 385 39 39 VAL HB H 2.265 0.010 1 386 39 39 VAL HG1 H 1.139 0.006 2 387 39 39 VAL HG2 H 1.231 0.004 2 388 39 39 VAL C C 179.379 0.000 1 389 39 39 VAL CA C 66.025 0.024 1 390 39 39 VAL CB C 31.511 0.027 1 391 39 39 VAL CG1 C 22.478 0.032 2 392 39 39 VAL CG2 C 19.621 0.092 2 393 39 39 VAL N N 116.016 0.079 1 394 40 40 ARG H H 8.009 0.004 1 395 40 40 ARG HA H 4.870 0.002 1 396 40 40 ARG HB2 H 2.408 0.004 2 397 40 40 ARG HB3 H 2.410 0.001 2 398 40 40 ARG HG2 H 3.411 0.007 2 399 40 40 ARG HG3 H 3.415 0.000 2 400 40 40 ARG C C 175.114 0.053 1 401 40 40 ARG CA C 56.157 0.139 1 402 40 40 ARG CB C 30.245 0.025 1 403 40 40 ARG CG C 29.333 0.013 1 404 40 40 ARG CD C 43.458 0.037 1 405 40 40 ARG N N 112.324 0.064 1 406 41 41 ILE H H 7.296 0.010 1 407 41 41 ILE HA H 4.192 0.009 1 408 41 41 ILE HB H 1.950 0.007 1 409 41 41 ILE HG12 H 1.346 0.005 2 410 41 41 ILE HG13 H 1.280 0.013 2 411 41 41 ILE HG2 H 0.171 0.003 1 412 41 41 ILE HD1 H 0.731 0.003 1 413 41 41 ILE C C 180.815 0.000 1 414 41 41 ILE CA C 58.027 0.069 1 415 41 41 ILE CB C 38.040 0.032 1 416 41 41 ILE CG1 C 28.235 0.030 1 417 41 41 ILE CG2 C 16.685 0.015 1 418 41 41 ILE CD1 C 10.595 0.049 1 419 41 41 ILE N N 120.913 0.080 1 420 42 42 ILE H H 7.943 0.014 1 421 42 42 ILE HA H 3.453 0.012 1 422 42 42 ILE HB H 1.297 0.006 1 423 42 42 ILE HG12 H -0.418 0.003 1 424 42 42 ILE HG2 H 0.501 0.007 1 425 42 42 ILE HD1 H 0.648 0.005 1 426 42 42 ILE C C 175.520 0.000 1 427 42 42 ILE CA C 62.265 0.047 1 428 42 42 ILE CB C 37.805 0.046 1 429 42 42 ILE CG1 C 26.993 0.010 1 430 42 42 ILE CG2 C 17.968 0.047 1 431 42 42 ILE CD1 C 13.622 0.060 1 432 42 42 ILE N N 124.569 0.072 1 433 43 43 TYR H H 7.863 0.011 1 434 43 43 TYR HA H 4.490 0.005 1 435 43 43 TYR HB2 H 2.846 0.011 2 436 43 43 TYR HB3 H 2.728 0.000 2 437 43 43 TYR HD1 H 7.103 0.005 1 438 43 43 TYR HD2 H 7.103 0.005 1 439 43 43 TYR HE1 H 7.277 0.004 1 440 43 43 TYR HE2 H 7.277 0.004 1 441 43 43 TYR C C 175.232 0.011 1 442 43 43 TYR CA C 57.008 0.148 1 443 43 43 TYR CB C 41.213 0.000 1 444 43 43 TYR CE1 C 119.380 0.000 1 445 43 43 TYR CE2 C 119.380 0.000 1 446 43 43 TYR N N 126.604 0.066 1 447 44 44 ASP H H 8.805 0.005 1 448 44 44 ASP HA H 4.417 0.000 1 449 44 44 ASP HB2 H 2.551 0.007 2 450 44 44 ASP HB3 H 2.786 0.003 2 451 44 44 ASP C C 179.636 0.000 1 452 44 44 ASP CA C 55.547 0.028 1 453 44 44 ASP CB C 42.147 0.000 1 454 44 44 ASP N N 122.245 0.051 1 455 45 45 ASP H H 9.655 0.016 1 456 45 45 ASP HA H 4.087 0.004 1 457 45 45 ASP C C 178.035 0.000 1 458 45 45 ASP CA C 58.204 0.069 1 459 45 45 ASP CB C 39.987 0.067 1 460 45 45 ASP N N 129.990 0.023 1 461 46 46 SER H H 8.939 0.003 1 462 46 46 SER HA H 4.420 0.002 1 463 46 46 SER HB2 H 4.167 0.000 2 464 46 46 SER HB3 H 3.935 0.006 2 465 46 46 SER C C 175.523 0.000 1 466 46 46 SER CA C 61.914 0.116 1 467 46 46 SER N N 114.578 0.059 1 468 47 47 LYS H H 7.353 0.005 1 469 47 47 LYS HA H 4.150 0.010 1 470 47 47 LYS HE2 H 3.159 0.016 2 471 47 47 LYS HE3 H 3.097 0.005 2 472 47 47 LYS C C 178.753 0.021 1 473 47 47 LYS CA C 59.202 0.005 1 474 47 47 LYS CB C 32.289 0.023 1 475 47 47 LYS N N 118.962 0.039 1 476 48 48 THR H H 7.445 0.003 1 477 48 48 THR HA H 3.673 0.016 1 478 48 48 THR HB H 3.734 0.011 1 479 48 48 THR HG1 H 5.670 0.003 1 480 48 48 THR HG2 H 0.740 0.012 1 481 48 48 THR C C 175.548 0.010 1 482 48 48 THR CA C 66.884 0.071 1 483 48 48 THR CB C 68.993 0.112 1 484 48 48 THR CG2 C 20.662 0.143 1 485 48 48 THR N N 114.394 0.070 1 486 49 49 TYR H H 7.061 0.004 1 487 49 49 TYR HA H 3.915 0.009 1 488 49 49 TYR HB2 H 3.135 0.010 2 489 49 49 TYR HB3 H 2.853 0.013 2 490 49 49 TYR HD1 H 7.069 0.008 1 491 49 49 TYR HD2 H 7.069 0.008 1 492 49 49 TYR HE1 H 6.706 0.008 1 493 49 49 TYR HE2 H 6.706 0.008 1 494 49 49 TYR C C 179.275 0.009 1 495 49 49 TYR CA C 62.053 0.060 1 496 49 49 TYR CB C 36.993 0.041 1 497 49 49 TYR CD1 C 132.865 0.000 1 498 49 49 TYR CD2 C 132.865 0.000 1 499 49 49 TYR CE1 C 117.853 0.000 1 500 49 49 TYR CE2 C 117.853 0.000 1 501 49 49 TYR N N 118.972 0.062 1 502 50 50 ASP H H 8.969 0.004 1 503 50 50 ASP HA H 4.415 0.005 1 504 50 50 ASP HB2 H 2.530 0.013 2 505 50 50 ASP HB3 H 2.761 0.009 2 506 50 50 ASP C C 179.854 0.015 1 507 50 50 ASP CA C 57.457 0.055 1 508 50 50 ASP CB C 39.835 0.007 1 509 50 50 ASP N N 120.643 0.060 1 510 51 51 LEU H H 7.774 0.006 1 511 51 51 LEU HA H 3.821 0.012 1 512 51 51 LEU HB2 H 1.949 0.015 1 513 51 51 LEU HG H 1.745 0.004 1 514 51 51 LEU HD1 H 0.684 0.008 2 515 51 51 LEU HD2 H 0.548 0.008 2 516 51 51 LEU C C 178.407 0.001 1 517 51 51 LEU CA C 58.251 0.050 1 518 51 51 LEU CB C 42.765 0.045 1 519 51 51 LEU CG C 27.091 0.000 1 520 51 51 LEU CD1 C 25.234 0.085 2 521 51 51 LEU CD2 C 23.662 0.043 2 522 51 51 LEU N N 121.631 0.065 1 523 52 52 VAL H H 8.049 0.013 1 524 52 52 VAL HA H 3.325 0.007 1 525 52 52 VAL HB H 2.089 0.007 1 526 52 52 VAL HG1 H 0.867 0.008 2 527 52 52 VAL HG2 H 0.860 0.006 2 528 52 52 VAL C C 177.544 0.007 1 529 52 52 VAL CA C 67.467 0.088 1 530 52 52 VAL CB C 31.389 0.006 1 531 52 52 VAL CG1 C 23.276 0.058 2 532 52 52 VAL CG2 C 20.703 0.099 2 533 52 52 VAL N N 119.744 0.061 1 534 53 53 ALA H H 7.990 0.008 1 535 53 53 ALA HA H 4.070 0.003 1 536 53 53 ALA HB H 1.498 0.012 1 537 53 53 ALA C C 180.924 0.020 1 538 53 53 ALA CA C 55.095 0.022 1 539 53 53 ALA CB C 17.902 0.022 1 540 53 53 ALA N N 121.799 0.042 1 541 54 54 ALA H H 7.978 0.006 1 542 54 54 ALA HA H 4.076 0.007 1 543 54 54 ALA HB H 1.451 0.009 1 544 54 54 ALA C C 178.811 0.007 1 545 54 54 ALA CA C 55.043 0.038 1 546 54 54 ALA CB C 20.694 0.044 1 547 54 54 ALA N N 121.170 0.068 1 548 55 55 ALA H H 8.826 0.005 1 549 55 55 ALA HA H 3.764 0.010 1 550 55 55 ALA HB H 1.378 0.011 1 551 55 55 ALA C C 178.423 0.002 1 552 55 55 ALA CA C 54.955 0.048 1 553 55 55 ALA CB C 17.176 0.057 1 554 55 55 ALA N N 120.816 0.057 1 555 56 56 SER H H 8.175 0.007 1 556 56 56 SER HA H 4.175 0.006 1 557 56 56 SER HB2 H 3.998 0.012 2 558 56 56 SER HB3 H 3.901 0.008 2 559 56 56 SER HG H 5.195 0.001 1 560 56 56 SER C C 176.863 0.003 1 561 56 56 SER CA C 61.313 0.060 1 562 56 56 SER CB C 63.374 0.065 1 563 56 56 SER N N 112.580 0.075 1 564 57 57 LYS H H 7.324 0.007 1 565 57 57 LYS HA H 4.016 0.007 1 566 57 57 LYS HB2 H 1.892 0.010 1 567 57 57 LYS HG2 H 1.431 0.003 2 568 57 57 LYS HG3 H 1.253 0.004 2 569 57 57 LYS C C 178.974 0.019 1 570 57 57 LYS CA C 59.218 0.032 1 571 57 57 LYS CB C 32.921 0.049 1 572 57 57 LYS CG C 24.627 0.010 1 573 57 57 LYS CD C 29.465 0.000 1 574 57 57 LYS CE C 42.129 0.000 1 575 57 57 LYS N N 119.904 0.069 1 576 58 58 VAL H H 8.463 0.006 1 577 58 58 VAL HA H 3.552 0.005 1 578 58 58 VAL HB H 1.656 0.007 1 579 58 58 VAL HG1 H 0.844 0.006 2 580 58 58 VAL HG2 H 0.841 0.005 2 581 58 58 VAL C C 177.827 0.004 1 582 58 58 VAL CA C 66.045 0.016 1 583 58 58 VAL CB C 32.700 0.061 1 584 58 58 VAL CG1 C 22.553 0.010 2 585 58 58 VAL CG2 C 21.299 0.011 2 586 58 58 VAL N N 119.189 0.075 1 587 59 59 LEU H H 8.431 0.005 1 588 59 59 LEU HA H 4.002 0.008 1 589 59 59 LEU HB2 H 1.136 0.012 1 590 59 59 LEU HG H 1.553 0.012 1 591 59 59 LEU HD1 H 0.320 0.010 2 592 59 59 LEU HD2 H 0.032 0.006 2 593 59 59 LEU C C 176.340 0.005 1 594 59 59 LEU CA C 54.634 0.040 1 595 59 59 LEU CB C 41.084 0.033 1 596 59 59 LEU CG C 26.245 0.066 1 597 59 59 LEU CD1 C 24.305 0.022 2 598 59 59 LEU CD2 C 21.128 0.095 2 599 59 59 LEU N N 114.856 0.050 1 600 60 60 ASN H H 7.448 0.009 1 601 60 60 ASN HA H 4.281 0.008 1 602 60 60 ASN HB2 H 3.128 0.004 2 603 60 60 ASN HB3 H 2.553 0.004 2 604 60 60 ASN HD21 H 7.410 0.007 1 605 60 60 ASN HD22 H 6.678 0.004 1 606 60 60 ASN C C 173.692 0.006 1 607 60 60 ASN CA C 53.985 0.022 1 608 60 60 ASN CB C 36.942 0.063 1 609 60 60 ASN CG C 178.470 0.004 1 610 60 60 ASN N N 115.987 0.040 1 611 60 60 ASN ND2 N 111.956 0.023 1 612 61 61 LEU H H 7.532 0.006 1 613 61 61 LEU HA H 4.698 0.011 1 614 61 61 LEU HB2 H 1.330 0.006 2 615 61 61 LEU HB3 H 1.156 0.012 2 616 61 61 LEU HG H 1.432 0.012 1 617 61 61 LEU HD1 H 0.706 0.010 2 618 61 61 LEU HD2 H 0.845 0.010 2 619 61 61 LEU C C 176.106 0.004 1 620 61 61 LEU CA C 52.623 0.031 1 621 61 61 LEU CB C 47.160 0.084 1 622 61 61 LEU CG C 26.043 0.027 1 623 61 61 LEU CD1 C 25.780 0.012 2 624 61 61 LEU CD2 C 23.167 0.050 2 625 61 61 LEU N N 117.212 0.050 1 626 62 62 ASN H H 9.008 0.005 1 627 62 62 ASN HA H 4.483 0.007 1 628 62 62 ASN HB2 H 2.908 0.013 2 629 62 62 ASN HB3 H 2.752 0.007 2 630 62 62 ASN HD21 H 7.046 0.003 1 631 62 62 ASN HD22 H 7.741 0.003 1 632 62 62 ASN C C 175.972 0.017 1 633 62 62 ASN CA C 53.374 0.039 1 634 62 62 ASN CB C 39.480 0.062 1 635 62 62 ASN CG C 176.570 0.007 1 636 62 62 ASN N N 120.255 0.048 1 637 62 62 ASN ND2 N 114.707 0.037 1 638 63 63 ALA H H 8.999 0.005 1 639 63 63 ALA HA H 3.769 0.012 1 640 63 63 ALA HB H 1.372 0.009 1 641 63 63 ALA C C 178.818 0.016 1 642 63 63 ALA CA C 56.101 0.069 1 643 63 63 ALA CB C 17.894 0.043 1 644 63 63 ALA N N 125.469 0.060 1 645 64 64 GLY H H 8.471 0.003 1 646 64 64 GLY HA2 H 3.791 0.009 2 647 64 64 GLY HA3 H 3.733 0.015 2 648 64 64 GLY C C 175.876 0.001 1 649 64 64 GLY CA C 47.807 0.071 1 650 64 64 GLY N N 104.102 0.042 1 651 65 65 GLU H H 7.316 0.008 1 652 65 65 GLU HA H 3.998 0.006 1 653 65 65 GLU HB2 H 2.187 0.009 1 654 65 65 GLU HG2 H 2.005 0.003 1 655 65 65 GLU C C 179.959 0.011 1 656 65 65 GLU CA C 59.174 0.035 1 657 65 65 GLU CB C 31.968 0.000 1 658 65 65 GLU N N 120.750 0.034 1 659 66 66 ILE H H 7.696 0.007 1 660 66 66 ILE HA H 3.700 0.006 1 661 66 66 ILE HB H 2.021 0.014 1 662 66 66 ILE HG12 H 1.415 0.011 2 663 66 66 ILE HG13 H 0.997 0.012 2 664 66 66 ILE HG2 H 0.713 0.005 1 665 66 66 ILE HD1 H 0.619 0.009 1 666 66 66 ILE C C 177.876 0.024 1 667 66 66 ILE CA C 63.804 0.081 1 668 66 66 ILE CB C 36.642 0.104 1 669 66 66 ILE CG1 C 28.536 0.020 1 670 66 66 ILE CG2 C 16.790 0.055 1 671 66 66 ILE CD1 C 12.938 0.064 1 672 66 66 ILE N N 119.315 0.053 1 673 67 67 LEU H H 8.822 0.005 1 674 67 67 LEU HA H 3.981 0.011 1 675 67 67 LEU HD1 H 1.008 0.005 2 676 67 67 LEU HD2 H 0.733 0.014 2 677 67 67 LEU C C 179.050 0.011 1 678 67 67 LEU CA C 58.517 0.047 1 679 67 67 LEU CB C 42.366 0.021 1 680 67 67 LEU CD1 C 26.197 0.036 2 681 67 67 LEU CD2 C 23.384 0.021 2 682 67 67 LEU N N 119.988 0.044 1 683 68 68 GLN H H 8.093 0.005 1 684 68 68 GLN HA H 4.128 0.004 1 685 68 68 GLN HG2 H 2.880 0.007 2 686 68 68 GLN HG3 H 2.532 0.004 2 687 68 68 GLN HE21 H 7.998 0.003 1 688 68 68 GLN HE22 H 6.774 0.002 1 689 68 68 GLN C C 179.987 0.024 1 690 68 68 GLN CA C 60.657 0.049 1 691 68 68 GLN CB C 26.924 0.042 1 692 68 68 GLN CG C 35.282 0.076 1 693 68 68 GLN CD C 179.572 0.024 1 694 68 68 GLN N N 119.251 0.075 1 695 68 68 GLN NE2 N 110.992 0.041 1 696 69 69 MET H H 8.087 0.003 1 697 69 69 MET HA H 4.007 0.005 1 698 69 69 MET HB2 H 2.165 0.015 2 699 69 69 MET HB3 H 2.329 0.003 2 700 69 69 MET HG2 H 2.552 0.010 2 701 69 69 MET HG3 H 2.785 0.008 2 702 69 69 MET HE H 2.042 0.006 1 703 69 69 MET C C 178.787 0.000 1 704 69 69 MET CA C 59.565 0.063 1 705 69 69 MET CB C 33.879 0.093 1 706 69 69 MET CG C 31.610 0.055 1 707 69 69 MET CE C 16.289 0.050 1 708 69 69 MET N N 120.977 0.055 1 709 70 70 PHE H H 9.170 0.005 1 710 70 70 PHE HA H 4.151 0.013 1 711 70 70 PHE HB2 H 3.088 0.011 1 712 70 70 PHE HD1 H 6.964 0.008 1 713 70 70 PHE HD2 H 6.964 0.008 1 714 70 70 PHE HE1 H 6.845 0.009 1 715 70 70 PHE HE2 H 6.845 0.009 1 716 70 70 PHE C C 177.223 0.000 1 717 70 70 PHE CA C 59.020 0.072 1 718 70 70 PHE CB C 38.060 0.009 1 719 70 70 PHE N N 122.351 0.047 1 720 71 71 GLY H H 8.521 0.004 1 721 71 71 GLY HA2 H 3.932 0.009 2 722 71 71 GLY HA3 H 3.416 0.013 2 723 71 71 GLY C C 173.754 0.046 1 724 71 71 GLY CA C 48.453 0.051 1 725 71 71 GLY N N 108.038 0.056 1 726 72 72 LYS H H 7.439 0.005 1 727 72 72 LYS HA H 4.014 0.008 1 728 72 72 LYS C C 178.269 0.009 1 729 72 72 LYS CA C 59.994 0.064 1 730 72 72 LYS CB C 31.738 0.044 1 731 72 72 LYS N N 121.046 0.042 1 732 73 73 MET H H 8.067 0.005 1 733 73 73 MET HA H 4.407 0.006 1 734 73 73 MET HE H 1.963 0.005 1 735 73 73 MET C C 177.562 0.000 1 736 73 73 MET CA C 56.342 0.102 1 737 73 73 MET CB C 32.270 0.000 1 738 73 73 MET CE C 18.098 0.040 1 739 73 73 MET N N 117.661 0.051 1 740 74 74 PHE H H 9.282 0.004 1 741 74 74 PHE HA H 3.987 0.001 1 742 74 74 PHE HB2 H 3.063 0.005 2 743 74 74 PHE HB3 H 2.613 0.013 2 744 74 74 PHE HD1 H 6.859 0.003 1 745 74 74 PHE HD2 H 6.859 0.003 1 746 74 74 PHE C C 177.262 0.000 1 747 74 74 PHE CA C 62.139 0.119 1 748 74 74 PHE CB C 38.564 0.077 1 749 74 74 PHE N N 121.213 0.053 1 750 75 75 PHE H H 7.875 0.003 1 751 75 75 PHE HA H 3.770 0.005 1 752 75 75 PHE HB2 H 3.410 0.002 2 753 75 75 PHE HB3 H 2.904 0.004 2 754 75 75 PHE HE1 H 6.984 0.009 1 755 75 75 PHE HE2 H 6.984 0.009 1 756 75 75 PHE C C 176.102 0.000 1 757 75 75 PHE CA C 62.864 0.054 1 758 75 75 PHE CB C 38.509 0.021 1 759 75 75 PHE N N 119.311 0.107 1 760 76 76 VAL H H 8.034 0.007 1 761 76 76 VAL HA H 3.463 0.007 1 762 76 76 VAL HB H 2.301 0.002 1 763 76 76 VAL HG1 H 1.131 0.003 2 764 76 76 VAL HG2 H 0.862 0.006 2 765 76 76 VAL C C 178.227 0.002 1 766 76 76 VAL CA C 66.717 0.021 1 767 76 76 VAL CB C 31.345 0.016 1 768 76 76 VAL CG1 C 22.427 0.034 2 769 76 76 VAL CG2 C 21.009 0.006 2 770 76 76 VAL N N 121.422 0.052 1 771 77 77 PHE H H 8.954 0.004 1 772 77 77 PHE HA H 4.361 0.002 1 773 77 77 PHE HB2 H 3.001 0.003 1 774 77 77 PHE HD1 H 7.055 0.006 1 775 77 77 PHE HD2 H 7.055 0.006 1 776 77 77 PHE HE1 H 7.178 0.004 1 777 77 77 PHE HE2 H 7.178 0.004 1 778 77 77 PHE C C 179.099 0.000 1 779 77 77 PHE CA C 59.638 0.048 1 780 77 77 PHE CB C 39.136 0.000 1 781 77 77 PHE N N 120.349 0.034 1 782 78 78 CYS H H 8.212 0.006 1 783 78 78 CYS HA H 3.495 0.008 1 784 78 78 CYS HB2 H 2.855 0.012 2 785 78 78 CYS HB3 H 1.967 0.003 2 786 78 78 CYS C C 177.000 0.000 1 787 78 78 CYS CA C 64.902 0.074 1 788 78 78 CYS CB C 25.605 0.071 1 789 78 78 CYS N N 120.628 0.063 1 790 79 79 GLN H H 7.949 0.006 1 791 79 79 GLN HA H 3.619 0.004 1 792 79 79 GLN HB2 H 1.846 0.011 2 793 79 79 GLN HB3 H 1.801 0.001 2 794 79 79 GLN C C 179.315 0.000 1 795 79 79 GLN CA C 59.588 0.101 1 796 79 79 GLN CB C 28.882 0.044 1 797 79 79 GLN CG C 34.260 0.000 1 798 79 79 GLN N N 120.558 0.040 1 799 80 80 GLU H H 8.549 0.008 1 800 80 80 GLU HA H 3.896 0.005 1 801 80 80 GLU HB2 H 2.005 0.001 2 802 80 80 GLU HB3 H 2.211 0.009 2 803 80 80 GLU HG2 H 2.534 0.002 1 804 80 80 GLU C C 178.291 0.000 1 805 80 80 GLU CA C 58.746 0.102 1 806 80 80 GLU CB C 29.916 0.060 1 807 80 80 GLU N N 119.823 0.088 1 808 81 81 SER H H 7.312 0.007 1 809 81 81 SER HA H 4.333 0.006 1 810 81 81 SER HB2 H 3.620 0.005 2 811 81 81 SER HB3 H 3.374 0.004 2 812 81 81 SER C C 173.323 0.000 1 813 81 81 SER CA C 58.381 0.065 1 814 81 81 SER CB C 63.858 0.033 1 815 81 81 SER N N 111.382 0.042 1 816 82 82 GLY H H 7.373 0.009 1 817 82 82 GLY HA2 H 3.936 0.000 2 818 82 82 GLY HA3 H 3.736 0.001 2 819 82 82 GLY C C 175.363 0.000 1 820 82 82 GLY CA C 45.520 0.000 1 821 82 82 GLY N N 106.642 0.090 1 822 83 83 TYR H H 7.962 0.002 1 823 83 83 TYR HD1 H 6.525 0.005 1 824 83 83 TYR HD2 H 6.525 0.005 1 825 83 83 TYR CD1 C 131.867 0.000 1 826 83 83 TYR CD2 C 131.867 0.000 1 827 83 83 TYR N N 117.203 0.003 1 828 84 84 ASP H H 8.789 0.007 1 829 84 84 ASP HA H 4.530 0.000 1 830 84 84 ASP HB2 H 2.250 0.011 2 831 84 84 ASP HB3 H 2.585 0.000 2 832 84 84 ASP N N 118.651 0.059 1 833 85 85 THR HA H 4.704 0.000 1 834 85 85 THR HB H 4.057 0.002 1 835 85 85 THR HG2 H 1.115 0.003 1 836 85 85 THR CA C 66.416 0.003 1 837 85 85 THR CB C 67.983 0.003 1 838 85 85 THR CG2 C 22.370 0.004 1 839 89 89 VAL H H 7.661 0.007 1 840 89 89 VAL HA H 4.070 0.008 1 841 89 89 VAL HB H 2.240 0.003 1 842 89 89 VAL HG1 H 0.854 0.005 1 843 89 89 VAL CA C 62.609 0.002 1 844 89 89 VAL CB C 31.481 0.001 1 845 89 89 VAL CG1 C 20.663 0.015 1 846 89 89 VAL N N 111.571 0.106 1 847 90 90 LEU HA H 4.006 0.010 1 848 90 90 LEU HB2 H 1.950 0.003 1 849 90 90 LEU HD1 H 1.053 0.002 2 850 90 90 LEU HD2 H 1.184 0.006 2 851 90 90 LEU C C 176.454 0.000 1 852 90 90 LEU CA C 56.619 0.027 1 853 90 90 LEU CB C 42.401 0.028 1 854 90 90 LEU CD1 C 25.510 0.035 2 855 90 90 LEU CD2 C 23.333 0.065 2 856 91 91 GLY H H 7.384 0.013 1 857 91 91 GLY C C 172.932 0.027 1 858 91 91 GLY CA C 45.911 0.082 1 859 91 91 GLY N N 100.490 0.044 1 860 92 92 SER H H 9.185 0.004 1 861 92 92 SER HA H 4.669 0.010 1 862 92 92 SER HB2 H 3.964 0.005 2 863 92 92 SER HB3 H 3.897 0.016 2 864 92 92 SER C C 172.923 0.000 1 865 92 92 SER CA C 58.952 0.079 1 866 92 92 SER CB C 64.283 0.024 1 867 92 92 SER N N 116.341 0.037 1 868 93 93 ASN H H 7.501 0.003 1 869 93 93 ASN HA H 4.194 0.014 1 870 93 93 ASN HB2 H 2.975 0.019 2 871 93 93 ASN HB3 H 2.988 0.021 2 872 93 93 ASN HD21 H 7.281 0.006 1 873 93 93 ASN HD22 H 6.579 0.005 1 874 93 93 ASN C C 173.889 0.027 1 875 93 93 ASN CA C 51.210 0.111 1 876 93 93 ASN CB C 39.668 0.068 1 877 93 93 ASN CG C 175.359 0.035 1 878 93 93 ASN N N 115.517 0.055 1 879 93 93 ASN ND2 N 113.519 0.077 1 880 94 94 VAL H H 8.397 0.010 1 881 94 94 VAL HA H 3.015 0.009 1 882 94 94 VAL HB H 1.828 0.008 1 883 94 94 VAL HG1 H 0.794 0.008 2 884 94 94 VAL HG2 H 0.679 0.005 2 885 94 94 VAL C C 175.644 0.005 1 886 94 94 VAL CA C 66.635 0.078 1 887 94 94 VAL CB C 31.260 0.094 1 888 94 94 VAL CG1 C 23.584 0.057 2 889 94 94 VAL CG2 C 20.429 0.010 2 890 94 94 VAL N N 118.372 0.096 1 891 95 95 ARG H H 8.064 0.004 1 892 95 95 ARG HA H 3.684 0.008 1 893 95 95 ARG HB2 H 1.703 0.013 1 894 95 95 ARG HG2 H 1.491 0.015 2 895 95 95 ARG HG3 H 1.389 0.007 2 896 95 95 ARG HD3 H 3.113 0.007 1 897 95 95 ARG C C 177.548 0.003 1 898 95 95 ARG CA C 60.455 0.048 1 899 95 95 ARG CB C 29.648 0.094 1 900 95 95 ARG CG C 28.065 0.019 1 901 95 95 ARG CD C 43.292 0.046 1 902 95 95 ARG N N 120.306 0.051 1 903 96 96 GLU H H 8.255 0.004 1 904 96 96 GLU HA H 3.868 0.008 1 905 96 96 GLU HB2 H 1.967 0.010 2 906 96 96 GLU HB3 H 1.810 0.004 2 907 96 96 GLU HG2 H 2.340 0.003 2 908 96 96 GLU HG3 H 2.449 0.003 2 909 96 96 GLU C C 177.924 0.005 1 910 96 96 GLU CA C 59.280 0.029 1 911 96 96 GLU CB C 30.916 0.011 1 912 96 96 GLU CG C 36.536 0.000 1 913 96 96 GLU N N 117.885 0.066 1 914 97 97 PHE H H 7.737 0.006 1 915 97 97 PHE C C 175.628 0.000 1 916 97 97 PHE CA C 61.127 0.148 1 917 97 97 PHE N N 117.744 0.059 1 918 98 98 LEU H H 7.967 0.008 1 919 98 98 LEU HA H 3.513 0.009 1 920 98 98 LEU HD1 H 0.704 0.009 2 921 98 98 LEU HD2 H 0.773 0.003 2 922 98 98 LEU C C 179.559 0.000 1 923 98 98 LEU CA C 57.323 0.126 1 924 98 98 LEU CB C 41.932 0.096 1 925 98 98 LEU CD1 C 23.409 0.006 2 926 98 98 LEU CD2 C 27.739 0.052 2 927 98 98 LEU N N 115.817 0.034 1 928 99 99 GLN H H 8.161 0.003 1 929 99 99 GLN HA H 3.965 0.007 1 930 99 99 GLN HB2 H 2.035 0.019 2 931 99 99 GLN HB3 H 2.157 0.013 2 932 99 99 GLN HG2 H 2.417 0.004 2 933 99 99 GLN HG3 H 2.620 0.007 2 934 99 99 GLN HE21 H 7.350 0.006 1 935 99 99 GLN HE22 H 6.752 0.006 1 936 99 99 GLN C C 177.366 0.000 1 937 99 99 GLN CA C 58.162 0.042 1 938 99 99 GLN CB C 28.673 0.106 1 939 99 99 GLN CG C 34.598 0.054 1 940 99 99 GLN CD C 180.407 0.044 1 941 99 99 GLN N N 115.856 0.038 1 942 99 99 GLN NE2 N 110.701 0.082 1 943 100 100 ASN H H 7.569 0.002 1 944 100 100 ASN HA H 5.043 0.004 1 945 100 100 ASN HB2 H 2.959 0.008 2 946 100 100 ASN HB3 H 2.747 0.011 2 947 100 100 ASN HD21 H 6.722 0.002 1 948 100 100 ASN HD22 H 6.799 0.002 1 949 100 100 ASN C C 175.511 0.000 1 950 100 100 ASN CA C 53.055 0.009 1 951 100 100 ASN CB C 39.218 0.026 1 952 100 100 ASN CG C 177.348 0.000 1 953 100 100 ASN N N 116.200 0.032 1 954 100 100 ASN ND2 N 109.389 0.184 1 955 101 101 LEU H H 7.124 0.009 1 956 101 101 LEU HA H 3.706 0.009 1 957 101 101 LEU HB2 H 1.620 0.004 2 958 101 101 LEU HB3 H 1.085 0.001 2 959 101 101 LEU HD1 H -0.021 0.006 2 960 101 101 LEU HD2 H 0.057 0.006 2 961 101 101 LEU CA C 57.779 0.062 1 962 101 101 LEU CB C 41.627 0.020 1 963 101 101 LEU CD1 C 23.590 0.052 2 964 101 101 LEU CD2 C 25.515 0.035 2 965 101 101 LEU N N 121.957 0.060 1 966 102 102 ASP HA H 4.694 0.008 1 967 102 102 ASP C C 178.281 0.000 1 968 102 102 ASP CA C 57.195 0.011 1 969 102 102 ASP CB C 39.434 0.001 1 970 103 103 ALA H H 7.857 0.007 1 971 103 103 ALA HA H 4.233 0.005 1 972 103 103 ALA HB H 1.406 0.002 1 973 103 103 ALA CA C 54.124 0.001 1 974 103 103 ALA CB C 18.378 0.008 1 975 103 103 ALA N N 122.836 0.019 1 976 104 104 LEU HA H 3.906 0.007 1 977 104 104 LEU HD1 H 0.563 0.017 2 978 104 104 LEU HD2 H 0.381 0.002 2 979 104 104 LEU CA C 58.127 0.003 1 980 104 104 LEU CB C 41.284 0.007 1 981 104 104 LEU CD1 C 23.378 0.082 2 982 104 104 LEU CD2 C 25.276 0.047 2 983 108 108 LEU HA H 3.712 0.002 1 984 108 108 LEU HD1 H 0.412 0.007 1 985 108 108 LEU CA C 57.454 0.001 1 986 108 108 LEU CB C 41.298 0.000 1 987 108 108 LEU CD1 C 22.008 0.088 2 988 108 108 LEU CD2 C 25.358 0.020 2 989 110 110 THR H H 7.304 0.004 1 990 110 110 THR HA H 3.986 0.006 1 991 110 110 THR HB H 4.148 0.004 1 992 110 110 THR HG2 H 1.161 0.008 1 993 110 110 THR CA C 64.415 0.058 1 994 110 110 THR CB C 69.174 0.014 1 995 110 110 THR CG2 C 21.283 0.009 1 996 110 110 THR N N 109.005 0.078 1 997 111 111 ILE H H 6.978 0.009 1 998 111 111 ILE HA H 3.683 0.002 1 999 111 111 ILE HB H 1.262 0.004 1 1000 111 111 ILE HG2 H 0.110 0.005 1 1001 111 111 ILE HD1 H 0.413 0.006 1 1002 111 111 ILE CA C 62.662 0.013 1 1003 111 111 ILE CB C 38.495 0.027 1 1004 111 111 ILE CG1 C 26.648 0.023 1 1005 111 111 ILE CG2 C 17.375 0.022 1 1006 111 111 ILE CD1 C 12.544 0.015 1 1007 111 111 ILE N N 120.201 0.072 1 1008 112 112 TYR HD1 H 6.865 0.012 1 1009 112 112 TYR HD2 H 6.865 0.012 1 1010 112 112 TYR HE1 H 6.421 0.011 1 1011 112 112 TYR HE2 H 6.421 0.011 1 1012 112 112 TYR CE1 C 117.292 0.000 1 1013 112 112 TYR CE2 C 117.292 0.000 1 1014 113 113 PRO HA H 4.560 0.003 1 1015 113 113 PRO HB2 H 2.325 0.003 2 1016 113 113 PRO HB3 H 1.944 0.001 2 1017 113 113 PRO HG2 H 1.947 0.001 2 1018 113 113 PRO HG3 H 2.053 0.001 2 1019 113 113 PRO HD2 H 3.434 0.002 1 1020 113 113 PRO CA C 63.697 0.041 1 1021 113 113 PRO CB C 31.731 0.006 1 1022 113 113 PRO CG C 27.587 0.031 1 1023 113 113 PRO CD C 50.620 0.032 1 1024 114 114 GLY H H 9.110 0.009 1 1025 114 114 GLY C C 175.395 0.000 1 1026 114 114 GLY CA C 45.072 0.042 1 1027 114 114 GLY N N 112.839 0.064 1 1028 115 115 MET H H 8.197 0.005 1 1029 115 115 MET HA H 4.218 0.003 1 1030 115 115 MET HB2 H 2.152 0.003 2 1031 115 115 MET HB3 H 1.961 0.008 2 1032 115 115 MET HE H 1.261 0.005 1 1033 115 115 MET C C 175.758 0.041 1 1034 115 115 MET CA C 57.965 0.043 1 1035 115 115 MET CB C 34.336 0.048 1 1036 115 115 MET CE C 16.370 0.078 1 1037 115 115 MET N N 122.142 0.040 1 1038 116 116 ARG H H 9.747 0.005 1 1039 116 116 ARG HA H 4.708 0.010 1 1040 116 116 ARG HB2 H 1.781 0.005 1 1041 116 116 ARG HG2 H 1.766 0.001 2 1042 116 116 ARG HG3 H 1.654 0.005 2 1043 116 116 ARG HD2 H 3.271 0.002 2 1044 116 116 ARG HD3 H 3.242 0.007 2 1045 116 116 ARG HE H 7.343 0.002 1 1046 116 116 ARG C C 175.320 0.000 1 1047 116 116 ARG CA C 54.101 0.043 1 1048 116 116 ARG CB C 28.569 0.000 1 1049 116 116 ARG CG C 26.125 0.019 1 1050 116 116 ARG CD C 43.672 0.012 1 1051 116 116 ARG N N 131.590 0.072 1 1052 116 116 ARG NE N 85.082 0.027 1 1053 117 117 ALA H H 8.428 0.004 1 1054 117 117 ALA HA H 4.563 0.005 1 1055 117 117 ALA HB H 1.231 0.003 1 1056 117 117 ALA CA C 51.055 0.100 1 1057 117 117 ALA CB C 17.993 0.039 1 1058 117 117 ALA N N 124.737 0.091 1 1059 118 118 PRO HA H 4.930 0.004 1 1060 118 118 PRO HD2 H 3.745 0.000 2 1061 118 118 PRO HD3 H 3.955 0.000 2 1062 118 118 PRO C C 174.953 0.000 1 1063 118 118 PRO CA C 62.551 0.030 1 1064 118 118 PRO CB C 33.558 0.000 1 1065 119 119 SER H H 8.536 0.009 1 1066 119 119 SER HA H 5.035 0.006 1 1067 119 119 SER HB2 H 3.571 0.006 2 1068 119 119 SER HB3 H 3.517 0.005 2 1069 119 119 SER C C 171.856 0.000 1 1070 119 119 SER CA C 56.806 0.050 1 1071 119 119 SER CB C 65.418 0.077 1 1072 119 119 SER N N 112.760 0.072 1 1073 120 120 PHE H H 8.349 0.003 1 1074 120 120 PHE HA H 6.238 0.010 1 1075 120 120 PHE HD1 H 6.950 0.017 1 1076 120 120 PHE HD2 H 6.950 0.017 1 1077 120 120 PHE HE1 H 7.061 0.001 1 1078 120 120 PHE HE2 H 7.061 0.001 1 1079 120 120 PHE C C 176.079 0.000 1 1080 120 120 PHE CA C 56.542 0.010 1 1081 120 120 PHE CB C 44.886 0.000 1 1082 120 120 PHE N N 120.450 0.012 1 1083 121 121 ARG H H 8.764 0.007 1 1084 121 121 ARG HA H 4.809 0.005 1 1085 121 121 ARG HB2 H 1.860 0.008 2 1086 121 121 ARG HB3 H 1.728 0.008 2 1087 121 121 ARG HG2 H 1.534 0.009 2 1088 121 121 ARG HG3 H 1.522 0.009 2 1089 121 121 ARG HD2 H 3.072 0.006 2 1090 121 121 ARG HD3 H 3.072 0.008 2 1091 121 121 ARG C C 174.737 0.000 1 1092 121 121 ARG CA C 55.370 0.055 1 1093 121 121 ARG CB C 34.219 0.037 1 1094 121 121 ARG CG C 27.317 0.081 1 1095 121 121 ARG CD C 43.077 0.052 1 1096 121 121 ARG N N 117.772 0.116 1 1097 122 122 CYS H H 9.400 0.004 1 1098 122 122 CYS HA H 5.980 0.003 1 1099 122 122 CYS HB2 H 2.760 0.007 2 1100 122 122 CYS HB3 H 2.705 0.015 2 1101 122 122 CYS C C 174.533 0.034 1 1102 122 122 CYS CA C 57.744 0.075 1 1103 122 122 CYS CB C 30.108 0.049 1 1104 122 122 CYS N N 124.012 0.064 1 1105 123 123 THR H H 9.574 0.005 1 1106 123 123 THR HA H 4.737 0.017 1 1107 123 123 THR HB H 4.438 0.008 1 1108 123 123 THR HG2 H 1.165 0.003 1 1109 123 123 THR C C 172.929 0.006 1 1110 123 123 THR CA C 60.338 0.043 1 1111 123 123 THR CB C 71.942 0.022 1 1112 123 123 THR CG2 C 22.038 0.007 1 1113 123 123 THR N N 118.946 0.062 1 1114 124 124 ASP H H 8.511 0.005 1 1115 124 124 ASP HA H 4.793 0.013 1 1116 124 124 ASP HB2 H 2.752 0.009 2 1117 124 124 ASP HB3 H 2.458 0.001 2 1118 124 124 ASP C C 176.889 0.006 1 1119 124 124 ASP CA C 55.345 0.036 1 1120 124 124 ASP CB C 41.711 0.014 1 1121 124 124 ASP N N 120.431 0.075 1 1122 125 125 ALA H H 7.935 0.007 1 1123 125 125 ALA HA H 4.180 0.007 1 1124 125 125 ALA HB H 1.114 0.006 1 1125 125 125 ALA C C 177.460 0.008 1 1126 125 125 ALA CA C 52.146 0.047 1 1127 125 125 ALA CB C 18.950 0.049 1 1128 125 125 ALA N N 124.073 0.047 1 1129 126 126 GLU H H 8.645 0.005 1 1130 126 126 GLU HA H 4.009 0.008 1 1131 126 126 GLU HB2 H 1.971 0.005 1 1132 126 126 GLU HG2 H 2.268 0.010 2 1133 126 126 GLU HG3 H 2.218 0.008 2 1134 126 126 GLU C C 176.673 0.005 1 1135 126 126 GLU CA C 58.262 0.021 1 1136 126 126 GLU CB C 29.903 0.031 1 1137 126 126 GLU CG C 36.429 0.000 1 1138 126 126 GLU N N 120.724 0.078 1 1139 127 127 LYS H H 8.020 0.003 1 1140 127 127 LYS HA H 4.278 0.004 1 1141 127 127 LYS HB2 H 1.805 0.006 2 1142 127 127 LYS HB3 H 1.729 0.007 2 1143 127 127 LYS HG2 H 1.331 0.013 2 1144 127 127 LYS HG3 H 1.323 0.012 2 1145 127 127 LYS HD2 H 1.611 0.002 2 1146 127 127 LYS HD3 H 1.636 0.000 2 1147 127 127 LYS HE3 H 2.921 0.001 1 1148 127 127 LYS C C 176.295 0.015 1 1149 127 127 LYS CA C 55.909 0.034 1 1150 127 127 LYS CB C 33.014 0.031 1 1151 127 127 LYS CG C 24.752 0.016 1 1152 127 127 LYS CD C 29.043 0.057 1 1153 127 127 LYS CE C 42.055 0.018 1 1154 127 127 LYS N N 117.085 0.055 1 1155 128 128 GLY H H 8.314 0.005 1 1156 128 128 GLY HA2 H 4.032 0.006 2 1157 128 128 GLY HA3 H 3.800 0.007 2 1158 128 128 GLY C C 174.014 0.009 1 1159 128 128 GLY CA C 45.365 0.049 1 1160 128 128 GLY N N 109.031 0.038 1 1161 129 129 LYS H H 8.085 0.004 1 1162 129 129 LYS HA H 4.454 0.007 1 1163 129 129 LYS HB2 H 1.651 0.003 2 1164 129 129 LYS HB3 H 1.909 0.002 2 1165 129 129 LYS C C 176.488 0.022 1 1166 129 129 LYS CA C 55.656 0.043 1 1167 129 129 LYS CB C 32.497 0.056 1 1168 129 129 LYS CE C 42.060 0.000 1 1169 129 129 LYS N N 119.278 0.039 1 1170 130 130 GLY H H 8.242 0.003 1 1171 130 130 GLY HA2 H 4.185 0.012 2 1172 130 130 GLY HA3 H 4.019 0.006 2 1173 130 130 GLY C C 172.446 0.005 1 1174 130 130 GLY CA C 45.056 0.106 1 1175 130 130 GLY N N 108.486 0.064 1 1176 131 131 LEU H H 8.731 0.012 1 1177 131 131 LEU HA H 4.900 0.008 1 1178 131 131 LEU HB2 H 1.499 0.011 2 1179 131 131 LEU HB3 H 1.435 0.006 2 1180 131 131 LEU HG H 1.582 0.013 1 1181 131 131 LEU HD1 H 0.815 0.011 2 1182 131 131 LEU HD2 H 0.789 0.002 2 1183 131 131 LEU C C 174.373 0.022 1 1184 131 131 LEU CA C 53.812 0.084 1 1185 131 131 LEU CB C 45.886 0.031 1 1186 131 131 LEU CG C 26.554 0.041 1 1187 131 131 LEU CD1 C 25.145 0.004 2 1188 131 131 LEU CD2 C 26.620 0.000 2 1189 131 131 LEU N N 121.746 0.051 1 1190 132 132 ILE H H 9.204 0.004 1 1191 132 132 ILE HA H 5.118 0.008 1 1192 132 132 ILE HB H 1.964 0.009 1 1193 132 132 ILE HG12 H 1.294 0.005 2 1194 132 132 ILE HG13 H 0.988 0.014 2 1195 132 132 ILE HG2 H 0.239 0.005 1 1196 132 132 ILE HD1 H 0.728 0.010 1 1197 132 132 ILE C C 175.119 0.009 1 1198 132 132 ILE CA C 58.617 0.055 1 1199 132 132 ILE CB C 36.939 0.042 1 1200 132 132 ILE CG1 C 27.089 0.011 1 1201 132 132 ILE CG2 C 16.480 0.053 1 1202 132 132 ILE CD1 C 11.876 0.072 1 1203 132 132 ILE N N 122.449 0.057 1 1204 133 133 LEU H H 9.053 0.007 1 1205 133 133 LEU HA H 5.225 0.010 1 1206 133 133 LEU HG H 1.726 0.009 1 1207 133 133 LEU HD1 H 0.663 0.010 2 1208 133 133 LEU HD2 H 1.148 0.008 2 1209 133 133 LEU C C 174.937 0.000 1 1210 133 133 LEU CA C 52.799 0.020 1 1211 133 133 LEU CB C 46.202 0.059 1 1212 133 133 LEU CG C 27.871 0.040 1 1213 133 133 LEU CD1 C 26.272 0.038 2 1214 133 133 LEU CD2 C 24.410 0.066 2 1215 133 133 LEU N N 127.526 0.020 1 1216 134 134 HIS H H 9.960 0.005 1 1217 134 134 HIS HA H 4.895 0.013 1 1218 134 134 HIS HD2 H 7.009 0.003 1 1219 134 134 HIS C C 173.350 0.008 1 1220 134 134 HIS CA C 55.782 0.046 1 1221 134 134 HIS CB C 30.779 0.072 1 1222 134 134 HIS N N 128.694 0.074 1 1223 135 135 TYR H H 9.218 0.008 1 1224 135 135 TYR HA H 5.274 0.009 1 1225 135 135 TYR HB2 H 3.291 0.001 2 1226 135 135 TYR HB3 H 2.826 0.009 2 1227 135 135 TYR HD1 H 6.842 0.003 1 1228 135 135 TYR HD2 H 6.842 0.003 1 1229 135 135 TYR HE1 H 6.225 0.007 1 1230 135 135 TYR HE2 H 6.225 0.007 1 1231 135 135 TYR C C 172.648 0.000 1 1232 135 135 TYR CA C 54.759 0.109 1 1233 135 135 TYR CB C 42.409 0.033 1 1234 135 135 TYR CD1 C 133.772 0.000 1 1235 135 135 TYR CD2 C 133.772 0.000 1 1236 135 135 TYR CE1 C 117.171 0.000 1 1237 135 135 TYR CE2 C 117.171 0.000 1 1238 135 135 TYR N N 126.338 0.070 1 1239 136 136 TYR H H 9.185 0.006 1 1240 136 136 TYR HA H 4.430 0.008 1 1241 136 136 TYR HB2 H 2.690 0.008 2 1242 136 136 TYR HB3 H 2.797 0.000 2 1243 136 136 TYR HD1 H 6.725 0.013 1 1244 136 136 TYR HD2 H 6.725 0.013 1 1245 136 136 TYR C C 173.701 0.047 1 1246 136 136 TYR CA C 56.378 0.025 1 1247 136 136 TYR CB C 38.017 0.021 1 1248 136 136 TYR N N 131.597 0.080 1 1249 137 137 SER H H 7.743 0.003 1 1250 137 137 SER HA H 4.648 0.005 1 1251 137 137 SER HB2 H 3.374 0.005 2 1252 137 137 SER HB3 H 2.961 0.011 2 1253 137 137 SER C C 175.354 0.003 1 1254 137 137 SER CA C 56.453 0.091 1 1255 137 137 SER CB C 64.432 0.083 1 1256 137 137 SER N N 114.688 0.037 1 1257 138 138 GLU H H 9.386 0.004 1 1258 138 138 GLU HA H 4.323 0.003 1 1259 138 138 GLU HB2 H 1.764 0.011 1 1260 138 138 GLU HG2 H 2.238 0.000 1 1261 138 138 GLU C C 176.735 0.001 1 1262 138 138 GLU CA C 56.665 0.039 1 1263 138 138 GLU CB C 30.192 0.043 1 1264 138 138 GLU N N 125.358 0.052 1 1265 139 139 ARG H H 9.255 0.003 1 1266 139 139 ARG HA H 4.514 0.005 1 1267 139 139 ARG HB2 H 1.612 0.000 1 1268 139 139 ARG HG2 H 1.434 0.014 2 1269 139 139 ARG HG3 H 1.394 0.014 2 1270 139 139 ARG C C 175.930 0.004 1 1271 139 139 ARG CA C 55.648 0.014 1 1272 139 139 ARG CB C 32.430 0.064 1 1273 139 139 ARG N N 121.412 0.053 1 1274 140 140 GLU H H 8.429 0.004 1 1275 140 140 GLU HA H 4.469 0.009 1 1276 140 140 GLU HB2 H 1.881 0.005 2 1277 140 140 GLU HB3 H 1.753 0.003 2 1278 140 140 GLU HG2 H 2.134 0.005 2 1279 140 140 GLU HG3 H 2.083 0.016 2 1280 140 140 GLU C C 178.754 0.013 1 1281 140 140 GLU CA C 55.343 0.024 1 1282 140 140 GLU CB C 31.448 0.039 1 1283 140 140 GLU N N 121.588 0.038 1 1284 141 141 GLY H H 8.802 0.004 1 1285 141 141 GLY HA2 H 4.118 0.006 2 1286 141 141 GLY HA3 H 4.024 0.010 2 1287 141 141 GLY C C 176.502 0.028 1 1288 141 141 GLY CA C 47.482 0.055 1 1289 141 141 GLY N N 109.095 0.070 1 1290 142 142 LEU H H 8.536 0.004 1 1291 142 142 LEU HA H 4.700 0.002 1 1292 142 142 LEU HB2 H 1.530 0.006 2 1293 142 142 LEU HB3 H 1.697 0.011 2 1294 142 142 LEU HD1 H 0.464 0.007 2 1295 142 142 LEU HD2 H 0.505 0.012 2 1296 142 142 LEU C C 177.707 0.033 1 1297 142 142 LEU CA C 53.993 0.045 1 1298 142 142 LEU CB C 40.251 0.047 1 1299 142 142 LEU CD1 C 21.138 0.011 2 1300 142 142 LEU CD2 C 26.894 0.079 2 1301 142 142 LEU N N 118.207 0.070 1 1302 143 143 GLN H H 9.385 0.005 1 1303 143 143 GLN HA H 4.138 0.004 1 1304 143 143 GLN HB2 H 2.222 0.008 1 1305 143 143 GLN HG2 H 2.732 0.005 2 1306 143 143 GLN HG3 H 2.496 0.004 2 1307 143 143 GLN HE21 H 7.217 0.004 1 1308 143 143 GLN HE22 H 7.552 0.004 1 1309 143 143 GLN C C 176.985 0.014 1 1310 143 143 GLN CA C 60.311 0.061 1 1311 143 143 GLN CB C 26.390 0.109 1 1312 143 143 GLN CG C 32.470 0.053 1 1313 143 143 GLN CD C 179.927 0.003 1 1314 143 143 GLN N N 121.368 0.068 1 1315 143 143 GLN NE2 N 111.343 0.074 1 1316 144 144 ASP H H 9.741 0.006 1 1317 144 144 ASP HA H 4.492 0.004 1 1318 144 144 ASP HB2 H 2.613 0.001 2 1319 144 144 ASP HB3 H 2.732 0.011 2 1320 144 144 ASP C C 179.204 0.011 1 1321 144 144 ASP CA C 58.942 0.159 1 1322 144 144 ASP CB C 43.795 0.000 1 1323 144 144 ASP N N 119.883 0.063 1 1324 145 145 ILE H H 7.718 0.010 1 1325 145 145 ILE HA H 3.715 0.010 1 1326 145 145 ILE HB H 1.787 0.015 1 1327 145 145 ILE HG12 H 1.512 0.014 2 1328 145 145 ILE HG13 H 1.532 0.019 2 1329 145 145 ILE HG2 H 0.487 0.007 1 1330 145 145 ILE HD1 H 0.170 0.005 1 1331 145 145 ILE C C 177.571 0.044 1 1332 145 145 ILE CA C 65.497 0.045 1 1333 145 145 ILE CB C 37.456 0.017 1 1334 145 145 ILE CG1 C 29.410 0.013 1 1335 145 145 ILE CG2 C 16.377 0.044 1 1336 145 145 ILE CD1 C 12.760 0.079 1 1337 145 145 ILE N N 118.920 0.081 1 1338 146 146 VAL H H 6.672 0.007 1 1339 146 146 VAL HA H 3.041 0.009 1 1340 146 146 VAL HB H 2.109 0.013 1 1341 146 146 VAL HG1 H 0.540 0.003 1 1342 146 146 VAL C C 177.062 0.030 1 1343 146 146 VAL CA C 66.954 0.111 1 1344 146 146 VAL CB C 30.928 0.089 1 1345 146 146 VAL CG1 C 22.324 0.184 1 1346 146 146 VAL N N 119.029 0.053 1 1347 147 147 ILE H H 7.545 0.005 1 1348 147 147 ILE HA H 3.643 0.006 1 1349 147 147 ILE HB H 1.712 0.012 1 1350 147 147 ILE HG2 H 0.760 0.010 1 1351 147 147 ILE HD1 H 0.981 0.012 1 1352 147 147 ILE C C 177.273 0.000 1 1353 147 147 ILE CA C 65.299 0.090 1 1354 147 147 ILE CB C 38.474 0.029 1 1355 147 147 ILE CG1 C 29.686 0.096 1 1356 147 147 ILE CG2 C 16.566 0.019 1 1357 147 147 ILE CD1 C 12.839 0.023 1 1358 147 147 ILE N N 118.229 0.065 1 1359 148 148 GLY H H 7.732 0.007 1 1360 148 148 GLY HA2 H 4.127 0.007 1 1361 148 148 GLY C C 176.230 0.000 1 1362 148 148 GLY CA C 47.633 0.033 1 1363 148 148 GLY N N 103.937 0.063 1 1364 149 149 ILE H H 8.297 0.005 1 1365 149 149 ILE HA H 3.362 0.015 1 1366 149 149 ILE HB H 1.225 0.010 1 1367 149 149 ILE HG2 H 0.375 0.007 1 1368 149 149 ILE HD1 H -0.013 0.014 1 1369 149 149 ILE C C 177.564 0.000 1 1370 149 149 ILE CA C 66.360 0.059 1 1371 149 149 ILE CB C 38.865 0.042 1 1372 149 149 ILE CG1 C 28.961 0.001 1 1373 149 149 ILE CG2 C 17.534 0.074 1 1374 149 149 ILE CD1 C 15.591 0.047 1 1375 149 149 ILE N N 120.899 0.083 1 1376 150 150 ILE H H 8.288 0.004 1 1377 150 150 ILE HA H 3.323 0.008 1 1378 150 150 ILE HB H 1.649 0.013 1 1379 150 150 ILE HG12 H 1.506 0.004 2 1380 150 150 ILE HG13 H 1.505 0.003 2 1381 150 150 ILE HG2 H 0.665 0.006 1 1382 150 150 ILE HD1 H 0.511 0.010 1 1383 150 150 ILE C C 177.841 0.000 1 1384 150 150 ILE CA C 65.620 0.054 1 1385 150 150 ILE CB C 35.879 0.072 1 1386 150 150 ILE CG1 C 29.818 0.023 1 1387 150 150 ILE CG2 C 17.168 0.037 1 1388 150 150 ILE CD1 C 13.050 0.064 1 1389 150 150 ILE N N 118.863 0.054 1 1390 151 151 LYS H H 8.765 0.008 1 1391 151 151 LYS HA H 3.663 0.018 1 1392 151 151 LYS C C 179.380 0.009 1 1393 151 151 LYS CA C 61.201 0.032 1 1394 151 151 LYS CB C 32.375 0.171 1 1395 151 151 LYS N N 117.909 0.035 1 1396 152 152 THR H H 7.015 0.007 1 1397 152 152 THR HA H 3.805 0.017 1 1398 152 152 THR HB H 3.944 0.005 1 1399 152 152 THR HG1 H 5.736 0.001 1 1400 152 152 THR HG2 H 1.006 0.005 1 1401 152 152 THR C C 175.397 0.026 1 1402 152 152 THR CA C 67.113 0.142 1 1403 152 152 THR N N 115.111 0.057 1 1404 153 153 VAL H H 8.445 0.005 1 1405 153 153 VAL HA H 2.590 0.007 1 1406 153 153 VAL HB H 1.689 0.015 1 1407 153 153 VAL HG1 H -0.130 0.007 2 1408 153 153 VAL HG2 H 0.630 0.007 2 1409 153 153 VAL C C 177.920 0.003 1 1410 153 153 VAL CA C 66.628 0.035 1 1411 153 153 VAL CB C 31.612 0.027 1 1412 153 153 VAL CG1 C 19.491 0.048 2 1413 153 153 VAL CG2 C 23.518 0.059 2 1414 153 153 VAL N N 123.556 0.089 1 1415 154 154 ALA H H 8.276 0.007 1 1416 154 154 ALA HA H 3.933 0.012 1 1417 154 154 ALA HB H 1.310 0.012 1 1418 154 154 ALA C C 178.454 0.000 1 1419 154 154 ALA CA C 55.455 0.025 1 1420 154 154 ALA CB C 18.280 0.017 1 1421 154 154 ALA N N 120.561 0.063 1 1422 155 155 GLN H H 7.156 0.009 1 1423 155 155 GLN HA H 3.883 0.011 1 1424 155 155 GLN HB2 H 1.992 0.006 1 1425 155 155 GLN HG2 H 2.308 0.006 2 1426 155 155 GLN HG3 H 2.099 0.004 2 1427 155 155 GLN HE21 H 7.746 0.003 1 1428 155 155 GLN HE22 H 6.676 0.003 1 1429 155 155 GLN C C 178.488 0.000 1 1430 155 155 GLN CA C 59.238 0.059 1 1431 155 155 GLN CB C 30.232 0.096 1 1432 155 155 GLN CG C 33.754 0.081 1 1433 155 155 GLN CD C 179.930 0.012 1 1434 155 155 GLN N N 114.892 0.059 1 1435 155 155 GLN NE2 N 112.469 0.051 1 1436 156 156 GLN H H 8.767 0.006 1 1437 156 156 GLN HA H 3.944 0.006 1 1438 156 156 GLN HB2 H 1.619 0.005 1 1439 156 156 GLN HE21 H 6.720 0.004 1 1440 156 156 GLN HE22 H 7.543 0.003 1 1441 156 156 GLN C C 177.443 0.009 1 1442 156 156 GLN CA C 58.285 0.071 1 1443 156 156 GLN CB C 28.929 0.064 1 1444 156 156 GLN CG C 34.176 0.048 1 1445 156 156 GLN CD C 179.137 0.013 1 1446 156 156 GLN N N 115.332 0.052 1 1447 156 156 GLN NE2 N 111.894 0.021 1 1448 157 157 ILE H H 8.247 0.005 1 1449 157 157 ILE HA H 3.911 0.005 1 1450 157 157 ILE HB H 1.425 0.012 1 1451 157 157 ILE HG12 H 1.304 0.009 2 1452 157 157 ILE HG13 H 1.013 0.010 2 1453 157 157 ILE HG2 H 0.098 0.007 1 1454 157 157 ILE HD1 H 0.717 0.012 1 1455 157 157 ILE C C 176.890 0.036 1 1456 157 157 ILE CA C 62.546 0.071 1 1457 157 157 ILE CB C 36.227 0.010 1 1458 157 157 ILE CG1 C 28.053 0.017 1 1459 157 157 ILE CG2 C 16.667 0.102 1 1460 157 157 ILE CD1 C 12.311 0.046 1 1461 157 157 ILE N N 115.985 0.045 1 1462 158 158 HIS H H 6.409 0.007 1 1463 158 158 HIS HA H 4.672 0.012 1 1464 158 158 HIS HB2 H 3.358 0.003 2 1465 158 158 HIS HB3 H 3.077 0.003 2 1466 158 158 HIS HD2 H 6.113 0.007 1 1467 158 158 HIS C C 176.823 0.000 1 1468 158 158 HIS CA C 57.297 0.033 1 1469 158 158 HIS CB C 32.578 0.000 1 1470 158 158 HIS CD2 C 120.645 1.504 1 1471 158 158 HIS N N 114.607 0.051 1 1472 159 159 GLY H H 7.142 0.007 1 1473 159 159 GLY HA2 H 3.832 0.010 2 1474 159 159 GLY HA3 H 3.987 0.005 2 1475 159 159 GLY C C 174.262 0.007 1 1476 159 159 GLY CA C 47.398 0.084 1 1477 159 159 GLY N N 110.410 0.056 1 1478 160 160 THR H H 8.334 0.005 1 1479 160 160 THR HA H 4.513 0.008 1 1480 160 160 THR HB H 3.584 0.002 1 1481 160 160 THR HG2 H 1.008 0.005 1 1482 160 160 THR C C 171.947 0.020 1 1483 160 160 THR CA C 60.598 0.039 1 1484 160 160 THR CB C 71.801 0.079 1 1485 160 160 THR CG2 C 20.346 0.096 1 1486 160 160 THR N N 116.591 0.048 1 1487 161 161 GLU H H 8.508 0.004 1 1488 161 161 GLU HA H 4.382 0.004 1 1489 161 161 GLU HG2 H 2.225 0.008 2 1490 161 161 GLU HG3 H 2.007 0.000 2 1491 161 161 GLU C C 175.943 0.040 1 1492 161 161 GLU CA C 55.436 0.017 1 1493 161 161 GLU CB C 30.862 0.000 1 1494 161 161 GLU N N 125.207 0.036 1 1495 162 162 ILE H H 8.068 0.008 1 1496 162 162 ILE HA H 5.064 0.008 1 1497 162 162 ILE HB H 1.724 0.016 1 1498 162 162 ILE HG12 H 1.219 0.006 2 1499 162 162 ILE HG13 H 1.019 0.009 2 1500 162 162 ILE HG2 H 0.597 0.007 1 1501 162 162 ILE HD1 H 0.583 0.008 1 1502 162 162 ILE C C 174.770 0.009 1 1503 162 162 ILE CA C 58.659 0.027 1 1504 162 162 ILE CB C 40.778 0.061 1 1505 162 162 ILE CG1 C 25.099 0.038 1 1506 162 162 ILE CG2 C 17.329 0.031 1 1507 162 162 ILE CD1 C 14.634 0.045 1 1508 162 162 ILE N N 115.519 0.051 1 1509 163 163 ASP H H 8.882 0.009 1 1510 163 163 ASP HA H 4.844 0.012 1 1511 163 163 ASP HB2 H 2.673 0.005 2 1512 163 163 ASP HB3 H 2.318 0.003 2 1513 163 163 ASP C C 174.992 0.010 1 1514 163 163 ASP CA C 53.091 0.017 1 1515 163 163 ASP CB C 43.292 0.036 1 1516 163 163 ASP N N 121.510 0.060 1 1517 164 164 MET H H 8.350 0.014 1 1518 164 164 MET HA H 5.419 0.007 1 1519 164 164 MET HE H 1.438 0.002 1 1520 164 164 MET C C 172.992 0.031 1 1521 164 164 MET CA C 55.017 0.012 1 1522 164 164 MET CB C 35.362 0.000 1 1523 164 164 MET CG C 32.437 0.000 1 1524 164 164 MET CE C 16.302 0.081 1 1525 164 164 MET N N 122.457 0.055 1 1526 165 165 LYS H H 8.333 0.006 1 1527 165 165 LYS HA H 4.860 0.012 1 1528 165 165 LYS HB2 H 1.834 0.006 2 1529 165 165 LYS HB3 H 1.739 0.015 2 1530 165 165 LYS HG2 H 1.408 0.010 2 1531 165 165 LYS HG3 H 1.182 0.006 2 1532 165 165 LYS HD2 H 1.594 0.005 2 1533 165 165 LYS HD3 H 1.577 0.008 2 1534 165 165 LYS HE2 H 2.842 0.004 2 1535 165 165 LYS HE3 H 2.834 0.002 2 1536 165 165 LYS C C 175.341 0.000 1 1537 165 165 LYS CA C 54.115 0.036 1 1538 165 165 LYS CB C 35.803 0.017 1 1539 165 165 LYS CG C 23.362 0.048 1 1540 165 165 LYS CD C 29.346 0.018 1 1541 165 165 LYS CE C 42.127 0.022 1 1542 165 165 LYS N N 122.456 0.070 1 1543 166 166 VAL H H 9.202 0.005 1 1544 166 166 VAL HA H 3.978 0.009 1 1545 166 166 VAL HB H 1.957 0.005 1 1546 166 166 VAL HG1 H 0.900 0.005 2 1547 166 166 VAL HG2 H 0.662 0.005 2 1548 166 166 VAL C C 176.586 0.029 1 1549 166 166 VAL CA C 63.942 0.076 1 1550 166 166 VAL CB C 31.890 0.008 1 1551 166 166 VAL CG1 C 22.835 0.057 2 1552 166 166 VAL CG2 C 21.363 0.025 2 1553 166 166 VAL N N 124.119 0.031 1 1554 167 167 ILE H H 8.585 0.008 1 1555 167 167 ILE HA H 4.498 0.005 1 1556 167 167 ILE HB H 1.856 0.004 1 1557 167 167 ILE HG12 H 1.176 0.008 2 1558 167 167 ILE HG13 H 0.766 0.008 2 1559 167 167 ILE HG2 H 0.831 0.009 1 1560 167 167 ILE HD1 H 0.793 0.008 1 1561 167 167 ILE C C 175.496 0.007 1 1562 167 167 ILE CA C 61.276 0.069 1 1563 167 167 ILE CB C 39.574 0.010 1 1564 167 167 ILE CG1 C 26.748 0.019 1 1565 167 167 ILE CG2 C 19.219 0.047 1 1566 167 167 ILE CD1 C 14.032 0.015 1 1567 167 167 ILE N N 122.141 0.041 1 1568 168 168 GLN H H 7.310 0.007 1 1569 168 168 GLN HA H 4.282 0.006 1 1570 168 168 GLN C C 173.343 0.002 1 1571 168 168 GLN CA C 55.744 0.074 1 1572 168 168 GLN CB C 31.767 0.006 1 1573 168 168 GLN N N 120.991 0.110 1 1574 169 169 GLN H H 8.561 0.004 1 1575 169 169 GLN HA H 4.355 0.012 1 1576 169 169 GLN HE21 H 7.779 0.007 1 1577 169 169 GLN HE22 H 6.828 0.003 1 1578 169 169 GLN C C 174.310 0.032 1 1579 169 169 GLN CA C 54.544 0.009 1 1580 169 169 GLN CB C 29.889 0.000 1 1581 169 169 GLN CG C 34.166 0.074 1 1582 169 169 GLN CD C 179.858 0.002 1 1583 169 169 GLN N N 126.971 0.057 1 1584 169 169 GLN NE2 N 114.810 0.070 1 1585 170 170 ARG H H 7.817 0.005 1 1586 170 170 ARG HA H 4.003 0.008 1 1587 170 170 ARG HB2 H 1.330 0.004 1 1588 170 170 ARG HG2 H 1.531 0.009 2 1589 170 170 ARG HG3 H 1.434 0.005 2 1590 170 170 ARG HD2 H 3.019 0.008 2 1591 170 170 ARG HD3 H 3.064 0.004 2 1592 170 170 ARG HE H 7.074 0.007 1 1593 170 170 ARG C C 175.899 0.001 1 1594 170 170 ARG CA C 56.933 0.051 1 1595 170 170 ARG CB C 29.897 0.083 1 1596 170 170 ARG CG C 26.586 0.014 1 1597 170 170 ARG CD C 43.686 0.027 1 1598 170 170 ARG N N 122.951 0.030 1 1599 170 170 ARG NE N 85.206 0.047 1 1600 171 171 ASN H H 9.088 0.003 1 1601 171 171 ASN HA H 4.560 0.006 1 1602 171 171 ASN HB2 H 3.039 0.014 2 1603 171 171 ASN HB3 H 3.045 0.012 2 1604 171 171 ASN HD21 H 6.911 0.005 1 1605 171 171 ASN HD22 H 7.354 0.004 1 1606 171 171 ASN C C 175.039 0.004 1 1607 171 171 ASN CA C 52.890 0.012 1 1608 171 171 ASN CB C 37.094 0.026 1 1609 171 171 ASN CG C 176.443 0.006 1 1610 171 171 ASN N N 127.469 0.045 1 1611 171 171 ASN ND2 N 111.146 0.025 1 1612 172 172 GLU H H 8.814 0.005 1 1613 172 172 GLU HA H 4.012 0.004 1 1614 172 172 GLU C C 177.061 0.002 1 1615 172 172 GLU CA C 59.237 0.027 1 1616 172 172 GLU CB C 29.176 0.100 1 1617 172 172 GLU N N 117.227 0.035 1 1618 173 173 GLU H H 8.021 0.003 1 1619 173 173 GLU HA H 4.290 0.032 1 1620 173 173 GLU HB2 H 1.940 0.005 2 1621 173 173 GLU HB3 H 2.026 0.002 2 1622 173 173 GLU HG2 H 2.125 0.001 2 1623 173 173 GLU HG3 H 2.242 0.003 2 1624 173 173 GLU C C 176.001 0.001 1 1625 173 173 GLU CA C 56.494 0.042 1 1626 173 173 GLU CB C 30.874 0.028 1 1627 173 173 GLU N N 116.423 0.060 1 1628 174 174 CYS H H 7.739 0.005 1 1629 174 174 CYS HA H 4.485 0.004 1 1630 174 174 CYS HB2 H 2.633 0.015 2 1631 174 174 CYS HB3 H 2.595 0.015 2 1632 174 174 CYS C C 173.412 0.002 1 1633 174 174 CYS CA C 58.492 0.060 1 1634 174 174 CYS CB C 28.148 0.018 1 1635 174 174 CYS N N 120.645 0.055 1 1636 175 175 ASP H H 8.401 0.004 1 1637 175 175 ASP HA H 4.509 0.012 1 1638 175 175 ASP HB2 H 3.140 0.000 1 1639 175 175 ASP C C 174.837 0.015 1 1640 175 175 ASP CA C 54.591 0.033 1 1641 175 175 ASP CB C 40.365 0.000 1 1642 175 175 ASP N N 126.323 0.049 1 1643 176 176 HIS H H 7.348 0.005 1 1644 176 176 HIS HA H 4.520 0.008 1 1645 176 176 HIS HB2 H 2.475 0.000 2 1646 176 176 HIS HB3 H 2.529 0.001 2 1647 176 176 HIS HD2 H 6.465 0.003 1 1648 176 176 HIS C C 170.895 0.005 1 1649 176 176 HIS CA C 55.091 0.049 1 1650 176 176 HIS CB C 28.429 0.088 1 1651 176 176 HIS N N 114.434 0.045 1 1652 177 177 THR H H 7.575 0.006 1 1653 177 177 THR HA H 4.506 0.006 1 1654 177 177 THR HB H 3.980 0.010 1 1655 177 177 THR HG2 H 0.671 0.005 1 1656 177 177 THR C C 173.791 0.034 1 1657 177 177 THR CA C 61.706 0.094 1 1658 177 177 THR CB C 70.525 0.057 1 1659 177 177 THR CG2 C 21.627 0.000 1 1660 177 177 THR N N 115.609 0.084 1 1661 178 178 GLN H H 8.856 0.006 1 1662 178 178 GLN HA H 5.155 0.009 1 1663 178 178 GLN C C 175.059 0.000 1 1664 178 178 GLN CA C 53.901 0.018 1 1665 178 178 GLN CB C 31.565 0.009 1 1666 178 178 GLN CG C 33.673 0.000 1 1667 178 178 GLN N N 123.576 0.069 1 1668 179 179 PHE H H 9.393 0.007 1 1669 179 179 PHE HA H 5.564 0.005 1 1670 179 179 PHE HD1 H 6.967 0.011 1 1671 179 179 PHE HD2 H 6.967 0.011 1 1672 179 179 PHE HE1 H 7.061 0.014 1 1673 179 179 PHE HE2 H 7.061 0.014 1 1674 179 179 PHE C C 174.362 0.000 1 1675 179 179 PHE CA C 55.089 0.039 1 1676 179 179 PHE CB C 42.572 0.007 1 1677 179 179 PHE CD1 C 129.795 0.000 1 1678 179 179 PHE CD2 C 129.795 0.000 1 1679 179 179 PHE N N 121.002 0.061 1 1680 180 180 LEU H H 9.079 0.006 1 1681 180 180 LEU HA H 5.121 0.009 1 1682 180 180 LEU HB2 H 1.293 0.010 2 1683 180 180 LEU HB3 H 1.680 0.007 2 1684 180 180 LEU HG H 1.290 0.005 1 1685 180 180 LEU HD1 H 0.816 0.007 2 1686 180 180 LEU HD2 H 0.812 0.010 2 1687 180 180 LEU C C 175.888 0.000 1 1688 180 180 LEU CA C 54.108 0.043 1 1689 180 180 LEU CB C 44.969 0.040 1 1690 180 180 LEU CG C 28.039 0.028 1 1691 180 180 LEU CD1 C 26.244 0.124 2 1692 180 180 LEU CD2 C 22.485 0.061 2 1693 180 180 LEU N N 123.426 0.069 1 1694 181 181 ILE H H 9.567 0.007 1 1695 181 181 ILE HA H 4.911 0.012 1 1696 181 181 ILE HB H 1.686 0.008 1 1697 181 181 ILE HG2 H 0.718 0.014 1 1698 181 181 ILE C C 174.745 0.029 1 1699 181 181 ILE CA C 60.710 0.053 1 1700 181 181 ILE CB C 40.494 0.057 1 1701 181 181 ILE CG1 C 28.600 0.028 1 1702 181 181 ILE CG2 C 17.834 0.028 1 1703 181 181 ILE CD1 C 16.455 0.029 1 1704 181 181 ILE N N 128.999 0.061 1 1705 182 182 GLU H H 8.474 0.004 1 1706 182 182 GLU HA H 4.687 0.003 1 1707 182 182 GLU C C 175.390 0.009 1 1708 182 182 GLU CA C 54.485 0.018 1 1709 182 182 GLU CB C 34.312 0.084 1 1710 182 182 GLU N N 125.414 0.061 1 1711 183 183 GLU H H 8.983 0.005 1 1712 183 183 GLU HA H 4.283 0.011 1 1713 183 183 GLU HB2 H 1.820 0.005 2 1714 183 183 GLU HB3 H 1.941 0.004 2 1715 183 183 GLU HG2 H 2.012 0.019 2 1716 183 183 GLU HG3 H 2.141 0.014 2 1717 183 183 GLU C C 176.338 0.004 1 1718 183 183 GLU CA C 57.062 0.025 1 1719 183 183 GLU CB C 30.422 0.000 1 1720 183 183 GLU N N 124.092 0.042 1 1721 184 184 LYS H H 8.330 0.006 1 1722 184 184 LYS HA H 4.229 0.008 1 1723 184 184 LYS HB2 H 1.759 0.014 2 1724 184 184 LYS HB3 H 1.667 0.009 2 1725 184 184 LYS HG2 H 1.340 0.008 1 1726 184 184 LYS HD2 H 1.607 0.005 2 1727 184 184 LYS HD3 H 1.469 0.005 2 1728 184 184 LYS HE2 H 2.913 0.010 2 1729 184 184 LYS HE3 H 2.797 0.004 2 1730 184 184 LYS C C 176.366 0.000 1 1731 184 184 LYS CA C 56.297 0.114 1 1732 184 184 LYS CB C 32.819 0.064 1 1733 184 184 LYS CG C 24.687 0.046 1 1734 184 184 LYS CD C 28.895 0.098 1 1735 184 184 LYS CE C 42.099 0.026 1 1736 184 184 LYS N N 124.554 0.043 1 1737 185 185 GLU H H 8.474 0.004 1 1738 185 185 GLU HA H 4.226 0.000 1 1739 185 185 GLU C C 176.258 0.002 1 1740 185 185 GLU CA C 56.438 0.043 1 1741 185 185 GLU CB C 30.567 0.044 1 1742 185 185 GLU N N 122.548 0.052 1 1743 186 186 SER H H 8.422 0.006 1 1744 186 186 SER HA H 4.419 0.006 1 1745 186 186 SER HB2 H 3.842 0.010 2 1746 186 186 SER HB3 H 3.764 0.003 2 1747 186 186 SER C C 174.786 0.017 1 1748 186 186 SER CA C 58.062 0.029 1 1749 186 186 SER CB C 63.970 0.021 1 1750 186 186 SER N N 118.021 0.049 1 1751 187 187 LYS H H 8.434 0.003 1 1752 187 187 LYS HA H 4.231 0.000 1 1753 187 187 LYS C C 176.554 0.025 1 1754 187 187 LYS CA C 56.436 0.051 1 1755 187 187 LYS CB C 32.877 0.013 1 1756 187 187 LYS N N 123.707 0.026 1 1757 188 188 GLU H H 8.266 0.002 1 1758 188 188 GLU HA H 4.100 0.000 1 1759 188 188 GLU C C 176.111 0.065 1 1760 188 188 GLU CA C 56.533 0.031 1 1761 188 188 GLU CB C 30.149 0.043 1 1762 188 188 GLU N N 120.564 0.050 1 1763 189 189 HIS H H 8.155 0.005 1 1764 189 189 HIS C C 174.914 0.000 1 1765 189 189 HIS N N 119.903 0.010 1 stop_ save_