data_5054 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Structure of Ap4A Hydrolase Complexed with ATP-MgFx Reveals the Basis of Substrate Binding ; _BMRB_accession_number 5054 _BMRB_flat_file_name bmr5054.str _Entry_type original _Submission_date 2001-06-13 _Accession_date 2001-06-13 _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 Fletcher Jamie I. . 2 Swarbrick James D. . 3 Maksel Danuta . . 4 Gayler Kenwyn R. . 5 Gooley Paul R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1044 "13C chemical shifts" 752 "15N chemical shifts" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4448 'Free form' stop_ _Original_release_date 2002-04-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Structure of Ap(4)A Hydrolase Complexed with ATP-MgF(x) Reveals the Basis of Substrate Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21829591 _PubMed_ID 11839306 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fletcher Jamie I. . 2 Swarbrick James D. . 3 Maksel Danuta . . 4 Gayler Kenwyn R. . 5 Gooley Paul R. . stop_ _Journal_abbreviation Structure _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 205 _Page_last 213 _Year 2002 _Details . loop_ _Keyword hydrolase nudix stop_ save_ ################################## # Molecular system description # ################################## save_system_Ap4A_hydrolase _Saveframe_category molecular_system _Mol_system_name 'Diadenosine 5',5'''-P1,P4 tetraphosphate hydrolase complexed with ATP' _Abbreviation_common 'Ap4A hydrolase' _Enzyme_commission_number 3.6.1.17 loop_ _Mol_system_component_name _Mol_label 'Ap4A hydrolase monomer' $Ap4A_hydrolase 'adenosine triphosphate' $ATP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'nucleotide phosphohydrolase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ap4A_hydrolase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ap4A hydrolase' _Abbreviation_common 'Ap4A hydrolase' _Molecular_mass 18815.2 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 165 _Mol_residue_sequence ; GPLGSMDSPPEGYRRNVGIC LMNNDKKIFAASRLDIPDAW QMPQGGIDEGEDPRNAAIRE LREETGVTSAEVIAEVPYWL TYDFPPKVREKLNIQWGSDW KGQAQKWFLFKFTGQDQEIN LLGDGSEKPEFGEWSWVTPE QLIDLTVEFKKPVYKEVLSV FAPHL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 MET 7 ASP 8 SER 9 PRO 10 PRO 11 GLU 12 GLY 13 TYR 14 ARG 15 ARG 16 ASN 17 VAL 18 GLY 19 ILE 20 CYS 21 LEU 22 MET 23 ASN 24 ASN 25 ASP 26 LYS 27 LYS 28 ILE 29 PHE 30 ALA 31 ALA 32 SER 33 ARG 34 LEU 35 ASP 36 ILE 37 PRO 38 ASP 39 ALA 40 TRP 41 GLN 42 MET 43 PRO 44 GLN 45 GLY 46 GLY 47 ILE 48 ASP 49 GLU 50 GLY 51 GLU 52 ASP 53 PRO 54 ARG 55 ASN 56 ALA 57 ALA 58 ILE 59 ARG 60 GLU 61 LEU 62 ARG 63 GLU 64 GLU 65 THR 66 GLY 67 VAL 68 THR 69 SER 70 ALA 71 GLU 72 VAL 73 ILE 74 ALA 75 GLU 76 VAL 77 PRO 78 TYR 79 TRP 80 LEU 81 THR 82 TYR 83 ASP 84 PHE 85 PRO 86 PRO 87 LYS 88 VAL 89 ARG 90 GLU 91 LYS 92 LEU 93 ASN 94 ILE 95 GLN 96 TRP 97 GLY 98 SER 99 ASP 100 TRP 101 LYS 102 GLY 103 GLN 104 ALA 105 GLN 106 LYS 107 TRP 108 PHE 109 LEU 110 PHE 111 LYS 112 PHE 113 THR 114 GLY 115 GLN 116 ASP 117 GLN 118 GLU 119 ILE 120 ASN 121 LEU 122 LEU 123 GLY 124 ASP 125 GLY 126 SER 127 GLU 128 LYS 129 PRO 130 GLU 131 PHE 132 GLY 133 GLU 134 TRP 135 SER 136 TRP 137 VAL 138 THR 139 PRO 140 GLU 141 GLN 142 LEU 143 ILE 144 ASP 145 LEU 146 THR 147 VAL 148 GLU 149 PHE 150 LYS 151 LYS 152 PRO 153 VAL 154 TYR 155 LYS 156 GLU 157 VAL 158 LEU 159 SER 160 VAL 161 PHE 162 ALA 163 PRO 164 HIS 165 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4448 Ap4a_hydrolase 100.00 165 100.00 100.00 2.77e-116 PDB 1F3Y "Solution Structure Of The Nudix Enzyme Diadenosine Tetraphosphate Hydrolase From Lupinus Angustifolius L." 100.00 165 100.00 100.00 2.77e-116 PDB 1JKN "Solution Structure Of The Nudix Enzyme Diadenosine Tetraphosphate Hydrolase From Lupinus Angustifolius Complexed With Atp" 100.00 165 100.00 100.00 2.77e-116 GB AAC49902 "diadenosine 5',5'''-P1,P4-tetraphosphate hydrolase [Lupinus angustifolius]" 98.18 199 99.38 99.38 1.23e-113 stop_ save_ ############# # Ligands # ############# save_ATP _Saveframe_category ligand _Mol_type non-polymer _Name_common ADENOSINE-5'-TRIPHOSPHATE _Abbreviation_common ATP _BMRB_code ATP _PDB_code ATP _Molecular_mass . _Mol_charge . _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5* O . 0 . ? C5' C5* C . 0 . ? C4' C4* C . 0 . ? O4' O4* O . 0 . ? C3' C3* C . 0 . ? O3' O3* O . 0 . ? C2' C2* C . 0 . ? O2' O2* O . 0 . ? C1' C1* C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HO2G 2HOG H . 0 . ? HO3G 3HOG H . 0 . ? HO2B 2HOB H . 0 . ? HO2A 2HOA H . 0 . ? H51' 1H5* H . 0 . ? H52' 2H5* H . 0 . ? H4' H4* H . 0 . ? H3' H3* H . 0 . ? HO3' *HO3 H . 0 . ? H2' H2* H . 0 . ? HO2' *HO2 H . 0 . ? H1' H1* H . 0 . ? H8 H8 H . 0 . ? H2 H2 H . 0 . ? H61 1HN6 H . 0 . ? H62 2HN6 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 PG O3B ? ? DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING O2G HO2G ? ? SING O3G HO3G ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HO2B ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HO2A ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H51' ? ? SING C5' H52' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 H61 ? ? SING N6 H62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? 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 _Variant _Organ _Tissue $Ap4A_hydrolase 'narrow leafed lupin' 3871 Eukaryota Viridiplantae Lupinus angustifolius Unicrop seed cotyledon stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $Ap4A_hydrolase 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pGEX-6P-3 'Efficient production with GST tag.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ap4A_hydrolase 1.6 mM '[U-95% 13C; U-95% 15N]' $ATP 1.6 mM . Imidazole 20 mM '[U-100% 2H]' NaF 32 mM . MgCl2 20 mM . NaN3 0.02 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.1 loop_ _Task 'spectral processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.4 loop_ _Task 'analysis and assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_[13C,1H]-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name [13C,1H]-HSQC _Sample_label . save_ save_1H_TOCSY-relayed_ct-[13C,1H]-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY-relayed ct-[13C,1H]-COSY' _Sample_label . save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_C(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_H(CCO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HACACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HACACO _Sample_label . save_ save_HACAHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB _Sample_label . save_ save_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_15N_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_13C_NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label . save_ save_2D_doubly-tuned_[13C,15N]-filtered_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D doubly-tuned [13C,15N]-filtered TOCSY' _Sample_label . save_ save_2D_doubly-tuned_[13C,15N]-filtered_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D doubly-tuned [13C,15N]-filtered NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name [13C,1H]-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY-relayed ct-[13C,1H]-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HACACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D doubly-tuned [13C,15N]-filtered TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D doubly-tuned [13C,15N]-filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0.05 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Ap4A hydrolase monomer' _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 GLY C C 179.8 0.1 1 2 . 1 GLY CA C 43.2 0.1 1 3 . 1 GLY HA2 H 4.01 0.03 2 4 . 1 GLY HA3 H 3.98 0.03 2 5 . 2 PRO C C 176.9 0.1 1 6 . 2 PRO CG C 27.0 0.1 1 7 . 2 PRO HG2 H 2.04 0.03 2 8 . 2 PRO HG3 H 1.89 0.03 2 9 . 2 PRO HD2 H 3.57 0.03 2 10 . 2 PRO HD3 H 3.51 0.03 2 11 . 2 PRO CD C 49.7 0.1 1 12 . 2 PRO CA C 63.1 0.1 1 13 . 2 PRO HA H 4.50 0.03 1 14 . 2 PRO CB C 32.5 0.1 1 15 . 2 PRO HB2 H 2.32 0.03 2 16 . 2 PRO HB3 H 1.95 0.03 2 17 . 3 LEU C C 177.6 0.1 1 18 . 3 LEU CG C 27.2 0.1 1 19 . 3 LEU N N 124.2 0.1 1 20 . 3 LEU H H 8.55 0.03 1 21 . 3 LEU CA C 55.6 0.1 1 22 . 3 LEU HA H 4.38 0.03 1 23 . 3 LEU CB C 42.3 0.1 1 24 . 3 LEU HB2 H 1.68 0.03 1 25 . 3 LEU HB3 H 1.68 0.03 1 26 . 3 LEU HG H 1.71 0.03 1 27 . 3 LEU HD1 H 0.98 0.03 2 28 . 3 LEU HD2 H 0.95 0.03 2 29 . 3 LEU CD1 C 25.1 0.1 1 30 . 3 LEU CD2 C 24.0 0.1 1 31 . 4 GLY C C 173.8 0.1 1 32 . 4 GLY N N 112.1 0.1 1 33 . 4 GLY H H 8.42 0.03 1 34 . 4 GLY CA C 45.1 0.1 1 35 . 4 GLY HA2 H 3.98 0.03 2 36 . 4 GLY HA3 H 3.93 0.03 2 37 . 5 SER C C 174.6 0.1 1 38 . 5 SER N N 117.1 0.1 1 39 . 5 SER H H 8.14 0.03 1 40 . 5 SER CA C 57.9 0.1 1 41 . 5 SER HA H 4.62 0.03 1 42 . 5 SER CB C 64.3 0.1 1 43 . 5 SER HB2 H 3.75 0.03 2 44 . 5 SER HB3 H 3.64 0.03 2 45 . 6 MET C C 175.6 0.1 1 46 . 6 MET N N 122.8 0.1 1 47 . 6 MET H H 8.69 0.03 1 48 . 6 MET CA C 55.6 0.1 1 49 . 6 MET HA H 4.78 0.03 1 50 . 6 MET CB C 33.5 0.1 1 51 . 6 MET HB2 H 2.38 0.03 2 52 . 6 MET HB3 H 2.13 0.03 2 53 . 6 MET CG C 32.4 0.1 1 54 . 6 MET HG2 H 2.65 0.03 2 55 . 6 MET HG3 H 2.57 0.03 2 56 . 6 MET HE H 2.08 0.03 1 57 . 6 MET CE C 17.3 0.1 1 58 . 7 ASP C C 176.0 0.1 1 59 . 7 ASP N N 123.4 0.1 1 60 . 7 ASP H H 8.61 0.03 1 61 . 7 ASP CA C 55.5 0.1 1 62 . 7 ASP HA H 4.90 0.03 1 63 . 7 ASP CB C 41.5 0.1 1 64 . 7 ASP HB2 H 2.86 0.03 1 65 . 7 ASP HB3 H 2.86 0.03 1 66 . 8 SER C C 170.9 0.1 1 67 . 8 SER N N 116.0 0.1 1 68 . 8 SER H H 7.84 0.03 1 69 . 8 SER CA C 55.6 0.1 1 70 . 8 SER HA H 4.62 0.03 1 71 . 8 SER CB C 63.8 0.1 1 72 . 8 SER HB2 H 3.74 0.03 2 73 . 8 SER HB3 H 3.65 0.03 2 74 . 9 PRO C C 173.9 0.1 1 75 . 9 PRO CD C 49.0 0.1 1 76 . 9 PRO CA C 60.4 0.1 1 77 . 9 PRO HA H 3.92 0.03 1 78 . 9 PRO CB C 30.1 0.1 1 79 . 9 PRO HB2 H 1.49 0.03 2 80 . 9 PRO HB3 H 0.79 0.03 2 81 . 9 PRO CG C 26.4 0.1 1 82 . 9 PRO HG2 H 1.44 0.03 2 83 . 9 PRO HG3 H 0.40 0.03 2 84 . 9 PRO HD2 H 3.23 0.03 2 85 . 9 PRO HD3 H 2.25 0.03 2 86 . 10 PRO C C 176.6 0.1 1 87 . 10 PRO CD C 50.2 0.1 1 88 . 10 PRO CA C 62.1 0.1 1 89 . 10 PRO HA H 4.48 0.03 1 90 . 10 PRO CB C 31.8 0.1 1 91 . 10 PRO HB2 H 2.30 0.03 2 92 . 10 PRO HB3 H 2.01 0.03 2 93 . 10 PRO CG C 27.5 0.1 1 94 . 10 PRO HG2 H 1.70 0.03 2 95 . 10 PRO HG3 H 1.62 0.03 2 96 . 10 PRO HD2 H 3.62 0.03 2 97 . 10 PRO HD3 H 2.88 0.03 2 98 . 11 GLU C C 177.6 0.1 1 99 . 11 GLU N N 123.1 0.1 1 100 . 11 GLU H H 8.62 0.03 1 101 . 11 GLU CA C 57.4 0.1 1 102 . 11 GLU HA H 4.25 0.03 1 103 . 11 GLU CB C 29.9 0.1 1 104 . 11 GLU HB2 H 2.05 0.03 1 105 . 11 GLU HB3 H 2.05 0.03 1 106 . 11 GLU CG C 36.3 0.1 1 107 . 11 GLU HG2 H 2.38 0.03 1 108 . 11 GLU HG3 H 2.38 0.03 1 109 . 12 GLY C C 172.9 0.1 1 110 . 12 GLY HA2 H 4.23 0.03 2 111 . 12 GLY HA3 H 3.88 0.03 2 112 . 12 GLY N N 111.5 0.1 1 113 . 12 GLY H H 9.20 0.03 1 114 . 12 GLY CA C 45.4 0.1 1 115 . 13 TYR C C 174.4 0.1 1 116 . 13 TYR CD1 C 133.3 0.1 1 117 . 13 TYR CD2 C 133.3 0.1 1 118 . 13 TYR CE1 C 118.3 0.1 1 119 . 13 TYR CE2 C 118.3 0.1 1 120 . 13 TYR N N 118.7 0.1 1 121 . 13 TYR H H 7.33 0.03 1 122 . 13 TYR CA C 56.8 0.1 1 123 . 13 TYR HA H 4.57 0.03 1 124 . 13 TYR CB C 41.6 0.1 1 125 . 13 TYR HB2 H 2.59 0.03 2 126 . 13 TYR HB3 H 2.36 0.03 2 127 . 13 TYR HD1 H 6.56 0.03 1 128 . 13 TYR HD2 H 6.56 0.03 1 129 . 13 TYR HE1 H 6.74 0.03 1 130 . 13 TYR HE2 H 6.74 0.03 1 131 . 14 ARG C C 175.8 0.1 1 132 . 14 ARG N N 128.1 0.1 1 133 . 14 ARG H H 7.85 0.03 1 134 . 14 ARG CA C 56.2 0.1 1 135 . 14 ARG HA H 3.15 0.03 1 136 . 14 ARG CB C 29.7 0.1 1 137 . 14 ARG HB2 H 1.43 0.03 2 138 . 14 ARG HB3 H -0.08 0.03 2 139 . 14 ARG CG C 28.6 0.1 1 140 . 14 ARG HG2 H 1.07 0.03 2 141 . 14 ARG HG3 H 0.90 0.03 2 142 . 14 ARG CD C 43.9 0.1 1 143 . 14 ARG HD2 H 2.48 0.03 2 144 . 14 ARG HD3 H 1.81 0.03 2 145 . 14 ARG NE N 87.2 0.1 1 146 . 14 ARG HE H 6.72 0.03 1 147 . 15 ARG C C 176.9 0.1 1 148 . 15 ARG N N 129.1 0.1 1 149 . 15 ARG H H 8.77 0.03 1 150 . 15 ARG CA C 58.5 0.1 1 151 . 15 ARG HA H 4.45 0.03 1 152 . 15 ARG CB C 30.7 0.1 1 153 . 15 ARG HB2 H 2.03 0.03 2 154 . 15 ARG HB3 H 1.81 0.03 2 155 . 15 ARG CG C 28.6 0.1 1 156 . 15 ARG HG2 H 1.82 0.03 2 157 . 15 ARG HG3 H 1.27 0.03 2 158 . 15 ARG CD C 43.6 0.1 1 159 . 15 ARG HD2 H 3.21 0.03 1 160 . 15 ARG HD3 H 3.21 0.03 1 161 . 15 ARG NE N 86.0 0.1 1 162 . 15 ARG HE H 7.17 0.03 1 163 . 16 ASN C C 171.6 0.1 1 164 . 16 ASN N N 131.6 0.1 1 165 . 16 ASN H H 9.66 0.03 1 166 . 16 ASN CA C 53.7 0.1 1 167 . 16 ASN HA H 5.46 0.03 1 168 . 16 ASN CB C 44.5 0.1 1 169 . 16 ASN HB2 H 2.46 0.03 2 170 . 16 ASN HB3 H 2.32 0.03 2 171 . 16 ASN ND2 N 115.3 0.1 1 172 . 16 ASN HD21 H 6.53 0.03 2 173 . 16 ASN HD22 H 6.30 0.03 2 174 . 17 VAL C C 173.0 0.1 1 175 . 17 VAL N N 121.1 0.1 1 176 . 17 VAL H H 9.51 0.03 1 177 . 17 VAL CA C 58.0 0.1 1 178 . 17 VAL HA H 5.18 0.03 1 179 . 17 VAL CB C 35.3 0.1 1 180 . 17 VAL HB H 1.85 0.03 1 181 . 17 VAL HG1 H 1.16 0.03 2 182 . 17 VAL HG2 H 0.72 0.03 2 183 . 17 VAL CG1 C 22.3 0.1 1 184 . 17 VAL CG2 C 18.1 0.1 1 185 . 18 GLY C C 172.9 0.1 1 186 . 18 GLY N N 108.3 0.1 1 187 . 18 GLY H H 7.35 0.03 1 188 . 18 GLY CA C 42.1 0.1 1 189 . 18 GLY HA2 H 3.79 0.03 2 190 . 18 GLY HA3 H 0.25 0.03 2 191 . 19 ILE C C 173.0 0.1 1 192 . 19 ILE N N 124.5 0.1 1 193 . 19 ILE H H 7.99 0.03 1 194 . 19 ILE CA C 61.8 0.1 1 195 . 19 ILE HA H 4.51 0.03 1 196 . 19 ILE CB C 41.3 0.1 1 197 . 19 ILE HB H 1.53 0.03 1 198 . 19 ILE HG2 H 0.46 0.03 1 199 . 19 ILE CG2 C 21.2 0.1 1 200 . 19 ILE CG1 C 30.0 0.1 1 201 . 19 ILE HG12 H 1.09 0.03 2 202 . 19 ILE HG13 H 0.80 0.03 2 203 . 19 ILE HD1 H 0.60 0.03 1 204 . 19 ILE CD1 C 16.8 0.1 1 205 . 20 CYS C C 172.0 0.1 1 206 . 20 CYS N N 131.6 0.1 1 207 . 20 CYS H H 9.31 0.03 1 208 . 20 CYS CA C 57.9 0.1 1 209 . 20 CYS HA H 5.28 0.03 1 210 . 20 CYS CB C 27.5 0.1 1 211 . 20 CYS HB2 H 3.28 0.03 2 212 . 20 CYS HB3 H 2.90 0.03 2 213 . 21 LEU C C 173.9 0.1 1 214 . 21 LEU N N 134.2 0.1 1 215 . 21 LEU H H 10.08 0.03 1 216 . 21 LEU CA C 53.7 0.1 1 217 . 21 LEU HA H 5.18 0.03 1 218 . 21 LEU CB C 44.1 0.1 1 219 . 21 LEU HB2 H 2.27 0.03 2 220 . 21 LEU HB3 H 0.82 0.03 2 221 . 21 LEU CG C 27.6 0.1 1 222 . 21 LEU HG H 1.56 0.03 1 223 . 21 LEU HD1 H 0.82 0.03 2 224 . 21 LEU HD2 H 0.26 0.03 2 225 . 21 LEU CD1 C 25.5 0.1 1 226 . 21 LEU CD2 C 23.4 0.1 1 227 . 22 MET C C 175.2 0.1 1 228 . 22 MET N N 126.9 0.1 1 229 . 22 MET H H 9.28 0.03 1 230 . 22 MET CA C 53.3 0.1 1 231 . 22 MET HA H 6.28 0.03 1 232 . 22 MET CB C 36.4 0.1 1 233 . 22 MET HB2 H 2.02 0.03 2 234 . 22 MET HB3 H 1.92 0.03 2 235 . 22 MET CG C 31.5 0.1 1 236 . 22 MET HG2 H 2.82 0.03 2 237 . 22 MET HG3 H 2.48 0.03 2 238 . 22 MET HE H 2.14 0.03 1 239 . 22 MET CE C 17.7 0.1 1 240 . 23 ASN C C 178.2 0.1 1 241 . 23 ASN N N 123.5 0.1 1 242 . 23 ASN H H 8.55 0.03 1 243 . 23 ASN CA C 50.0 0.1 1 244 . 23 ASN HA H 5.04 0.03 1 245 . 23 ASN CB C 38.0 0.1 1 246 . 23 ASN HB2 H 3.11 0.03 2 247 . 23 ASN HB3 H 1.02 0.03 2 248 . 23 ASN ND2 N 109.7 0.1 1 249 . 23 ASN HD21 H 6.36 0.03 2 250 . 23 ASN HD22 H 4.84 0.03 2 251 . 24 ASN C C 175.8 0.1 1 252 . 24 ASN N N 118.3 0.1 1 253 . 24 ASN H H 8.70 0.03 1 254 . 24 ASN CA C 55.5 0.1 1 255 . 24 ASN HA H 4.42 0.03 1 256 . 24 ASN CB C 38.3 0.1 1 257 . 24 ASN HB2 H 2.81 0.03 1 258 . 24 ASN HB3 H 2.81 0.03 1 259 . 24 ASN ND2 N 114.5 0.1 1 260 . 24 ASN HD21 H 7.64 0.03 2 261 . 24 ASN HD22 H 6.88 0.03 2 262 . 25 ASP C C 174.6 0.1 1 263 . 25 ASP N N 119.4 0.1 1 264 . 25 ASP H H 7.24 0.03 1 265 . 25 ASP CA C 54.0 0.1 1 266 . 25 ASP HA H 4.76 0.03 1 267 . 25 ASP CB C 41.4 0.1 1 268 . 25 ASP HB2 H 2.82 0.03 2 269 . 25 ASP HB3 H 2.39 0.03 2 270 . 26 LYS C C 174.8 0.1 1 271 . 26 LYS N N 114.4 0.1 1 272 . 26 LYS H H 8.22 0.03 1 273 . 26 LYS CA C 58.0 0.1 1 274 . 26 LYS HA H 3.78 0.03 1 275 . 26 LYS CB C 28.9 0.1 1 276 . 26 LYS HB2 H 2.27 0.03 2 277 . 26 LYS HB3 H 2.05 0.03 2 278 . 26 LYS CG C 25.3 0.1 1 279 . 26 LYS HG2 H 1.40 0.03 1 280 . 26 LYS HG3 H 1.40 0.03 1 281 . 26 LYS CD C 29.3 0.1 1 282 . 26 LYS HD2 H 1.78 0.03 2 283 . 26 LYS HD3 H 1.70 0.03 2 284 . 26 LYS CE C 42.4 0.1 1 285 . 26 LYS HE2 H 3.02 0.03 1 286 . 26 LYS HE3 H 3.02 0.03 1 287 . 27 LYS C C 174.7 0.1 1 288 . 27 LYS N N 116.7 0.1 1 289 . 27 LYS H H 7.50 0.03 1 290 . 27 LYS CA C 54.9 0.1 1 291 . 27 LYS HA H 4.63 0.03 1 292 . 27 LYS CB C 35.2 0.1 1 293 . 27 LYS HB2 H 1.98 0.03 2 294 . 27 LYS HB3 H 1.62 0.03 2 295 . 27 LYS CG C 26.5 0.1 1 296 . 27 LYS HG2 H 1.16 0.03 1 297 . 27 LYS HG3 H 1.16 0.03 1 298 . 27 LYS CD C 29.1 0.1 1 299 . 27 LYS HD2 H 1.56 0.03 1 300 . 27 LYS HD3 H 1.56 0.03 1 301 . 27 LYS CE C 42.5 0.1 1 302 . 27 LYS HE2 H 2.97 0.03 1 303 . 27 LYS HE3 H 2.97 0.03 1 304 . 28 ILE C C 176.2 0.1 1 305 . 28 ILE N N 118.3 0.1 1 306 . 28 ILE H H 9.62 0.03 1 307 . 28 ILE CA C 59.6 0.1 1 308 . 28 ILE HA H 5.37 0.03 1 309 . 28 ILE CB C 41.8 0.1 1 310 . 28 ILE HB H 1.71 0.03 1 311 . 28 ILE HG2 H 1.14 0.03 1 312 . 28 ILE CG2 C 19.6 0.1 1 313 . 28 ILE CG1 C 27.8 0.1 1 314 . 28 ILE HG12 H 1.50 0.03 2 315 . 28 ILE HG13 H 1.13 0.03 2 316 . 28 ILE HD1 H 0.81 0.03 1 317 . 28 ILE CD1 C 14.7 0.1 1 318 . 29 PHE C C 173.7 0.1 1 319 . 29 PHE CD1 C 131.0 0.1 1 320 . 29 PHE CD2 C 131.0 0.1 1 321 . 29 PHE CE1 C 131.8 0.1 1 322 . 29 PHE CE2 C 131.8 0.1 1 323 . 29 PHE CZ C 128.9 0.1 1 324 . 29 PHE N N 128.7 0.1 1 325 . 29 PHE H H 9.30 0.03 1 326 . 29 PHE CA C 60.1 0.1 1 327 . 29 PHE HA H 4.20 0.03 1 328 . 29 PHE CB C 39.9 0.1 1 329 . 29 PHE HB2 H 3.35 0.03 2 330 . 29 PHE HB3 H 2.82 0.03 2 331 . 29 PHE HD1 H 6.18 0.03 1 332 . 29 PHE HD2 H 6.18 0.03 1 333 . 29 PHE HE1 H 6.30 0.03 1 334 . 29 PHE HE2 H 6.30 0.03 1 335 . 29 PHE HZ H 6.42 0.03 1 336 . 30 ALA C C 173.6 0.1 1 337 . 30 ALA N N 132.7 0.1 1 338 . 30 ALA H H 8.50 0.03 1 339 . 30 ALA CA C 49.7 0.1 1 340 . 30 ALA HA H 4.89 0.03 1 341 . 30 ALA HB H 1.30 0.03 1 342 . 30 ALA CB C 23.7 0.1 1 343 . 31 ALA C C 174.5 0.1 1 344 . 31 ALA N N 121.9 0.1 1 345 . 31 ALA H H 8.83 0.03 1 346 . 31 ALA CA C 51.1 0.1 1 347 . 31 ALA HA H 4.84 0.03 1 348 . 31 ALA HB H 0.25 0.03 1 349 . 31 ALA CB C 21.7 0.1 1 350 . 32 SER C C 175.7 0.1 1 351 . 32 SER N N 115.0 0.1 1 352 . 32 SER H H 7.86 0.03 1 353 . 32 SER CA C 53.9 0.1 1 354 . 32 SER HA H 4.64 0.03 1 355 . 32 SER CB C 63.7 0.1 1 356 . 32 SER HB2 H 2.83 0.03 2 357 . 32 SER HB3 H 1.60 0.03 2 358 . 33 ARG C C 178.2 0.1 1 359 . 33 ARG N N 125.4 0.1 1 360 . 33 ARG H H 8.65 0.03 1 361 . 33 ARG CA C 57.4 0.1 1 362 . 33 ARG HA H 4.45 0.03 1 363 . 33 ARG CB C 32.9 0.1 1 364 . 33 ARG HB2 H 2.56 0.03 2 365 . 33 ARG HB3 H 1.81 0.03 2 366 . 33 ARG CG C 29.8 0.1 1 367 . 33 ARG HG2 H 1.87 0.03 2 368 . 33 ARG HG3 H 1.62 0.03 2 369 . 33 ARG CD C 43.1 0.1 1 370 . 33 ARG HD2 H 3.56 0.03 2 371 . 33 ARG HD3 H 2.27 0.03 2 372 . 33 ARG NE N 84.5 0.1 1 373 . 33 ARG HE H 9.56 0.03 1 374 . 34 LEU C C 178.1 0.1 1 375 . 34 LEU N N 120.7 0.1 1 376 . 34 LEU H H 7.62 0.03 1 377 . 34 LEU CA C 56.3 0.1 1 378 . 34 LEU HA H 4.12 0.03 1 379 . 34 LEU CB C 43.1 0.1 1 380 . 34 LEU HB2 H 1.42 0.03 2 381 . 34 LEU HB3 H 1.37 0.03 2 382 . 34 LEU CG C 27.5 0.1 1 383 . 34 LEU HG H 1.05 0.03 1 384 . 34 LEU HD1 H 0.64 0.03 2 385 . 34 LEU HD2 H 0.71 0.03 2 386 . 34 LEU CD1 C 25.4 0.1 1 387 . 34 LEU CD2 C 23.2 0.1 1 388 . 35 ASP C C 176.2 0.1 1 389 . 35 ASP N N 117.6 0.1 1 390 . 35 ASP H H 8.63 0.03 1 391 . 35 ASP CA C 54.9 0.1 1 392 . 35 ASP HA H 4.25 0.03 1 393 . 35 ASP CB C 39.2 0.1 1 394 . 35 ASP HB2 H 2.69 0.03 1 395 . 35 ASP HB3 H 2.69 0.03 1 396 . 36 ILE C C 172.4 0.1 1 397 . 36 ILE N N 123.4 0.1 1 398 . 36 ILE H H 6.96 0.03 1 399 . 36 ILE CA C 57.9 0.1 1 400 . 36 ILE HA H 4.41 0.03 1 401 . 36 ILE CB C 40.8 0.1 1 402 . 36 ILE HB H 1.38 0.03 1 403 . 36 ILE HG2 H 0.81 0.03 1 404 . 36 ILE CG2 C 18.1 0.1 1 405 . 36 ILE CG1 C 26.0 0.1 1 406 . 36 ILE HG12 H 1.00 0.03 2 407 . 36 ILE HG13 H 0.85 0.03 2 408 . 36 ILE HD1 H 0.14 0.03 1 409 . 36 ILE CD1 C 13.3 0.1 1 410 . 37 PRO C C 176.3 0.1 1 411 . 37 PRO CD C 50.6 0.1 1 412 . 37 PRO CA C 63.7 0.1 1 413 . 37 PRO HA H 4.59 0.03 1 414 . 37 PRO CB C 32.2 0.1 1 415 . 37 PRO HB2 H 2.27 0.03 2 416 . 37 PRO HB3 H 1.92 0.03 2 417 . 37 PRO CG C 27.3 0.1 1 418 . 37 PRO HG2 H 2.06 0.03 2 419 . 37 PRO HG3 H 1.96 0.03 2 420 . 37 PRO HD2 H 3.65 0.03 2 421 . 37 PRO HD3 H 3.56 0.03 2 422 . 38 ASP C C 174.4 0.1 1 423 . 38 ASP N N 117.7 0.1 1 424 . 38 ASP H H 8.32 0.03 1 425 . 38 ASP CA C 59.7 0.1 1 426 . 38 ASP HA H 4.54 0.03 1 427 . 38 ASP CB C 40.1 0.1 1 428 . 38 ASP HB2 H 2.99 0.03 2 429 . 38 ASP HB3 H 2.83 0.03 2 430 . 39 ALA C C 175.2 0.1 1 431 . 39 ALA N N 125.7 0.1 1 432 . 39 ALA H H 8.36 0.03 1 433 . 39 ALA CA C 51.0 0.1 1 434 . 39 ALA HA H 5.11 0.03 1 435 . 39 ALA HB H 1.35 0.03 1 436 . 39 ALA CB C 20.5 0.1 1 437 . 40 TRP C C 176.5 0.1 1 438 . 40 TRP CD1 C 127.4 0.1 1 439 . 40 TRP CE3 C 119.3 0.1 1 440 . 40 TRP CH2 C 123.9 0.1 1 441 . 40 TRP CZ2 C 115.1 0.1 1 442 . 40 TRP CZ3 C 121.7 0.1 1 443 . 40 TRP N N 125.1 0.1 1 444 . 40 TRP H H 8.67 0.03 1 445 . 40 TRP CA C 56.4 0.1 1 446 . 40 TRP HA H 5.22 0.03 1 447 . 40 TRP CB C 32.2 0.1 1 448 . 40 TRP HB2 H 3.01 0.03 2 449 . 40 TRP HB3 H 2.84 0.03 2 450 . 40 TRP NE1 N 131.5 0.1 1 451 . 40 TRP HD1 H 7.26 0.03 1 452 . 40 TRP HE3 H 6.99 0.03 1 453 . 40 TRP HE1 H 10.33 0.03 1 454 . 40 TRP HZ3 H 6.64 0.03 1 455 . 40 TRP HZ2 H 7.32 0.03 1 456 . 40 TRP HH2 H 6.67 0.03 1 457 . 41 GLN C C 174.6 0.1 1 458 . 41 GLN N N 114.0 0.1 1 459 . 41 GLN H H 9.24 0.03 1 460 . 41 GLN CA C 55.4 0.1 1 461 . 41 GLN HA H 5.30 0.03 1 462 . 41 GLN CB C 34.1 0.1 1 463 . 41 GLN HB2 H 2.66 0.03 2 464 . 41 GLN HB3 H 2.37 0.03 2 465 . 41 GLN CG C 34.8 0.1 1 466 . 41 GLN HG2 H 2.38 0.03 2 467 . 41 GLN HG3 H 2.18 0.03 2 468 . 41 GLN NE2 N 119.4 0.1 1 469 . 41 GLN HE21 H 9.73 0.03 2 470 . 41 GLN HE22 H 7.62 0.03 2 471 . 42 MET C C 175.6 0.1 1 472 . 42 MET N N 117.4 0.1 1 473 . 42 MET H H 8.70 0.03 1 474 . 42 MET CA C 55.7 0.1 1 475 . 42 MET HA H 5.32 0.03 1 476 . 42 MET CB C 34.1 0.1 1 477 . 42 MET HB2 H 2.94 0.03 2 478 . 42 MET HB3 H 2.38 0.03 2 479 . 42 MET CG C 34.1 0.1 1 480 . 42 MET HG2 H 3.03 0.03 2 481 . 42 MET HG3 H 2.55 0.03 2 482 . 42 MET HE H 0.83 0.03 1 483 . 42 MET CE C 16.5 0.1 1 484 . 43 PRO C C 172.2 0.1 1 485 . 43 PRO CD C 51.1 0.1 1 486 . 43 PRO CA C 64.6 0.1 1 487 . 43 PRO HA H 4.87 0.03 1 488 . 43 PRO CB C 31.7 0.1 1 489 . 43 PRO HB2 H 2.85 0.03 2 490 . 43 PRO HB3 H 1.91 0.03 2 491 . 43 PRO CG C 28.7 0.1 1 492 . 43 PRO HG2 H 1.94 0.03 2 493 . 43 PRO HG3 H 1.89 0.03 2 494 . 43 PRO HD2 H 4.57 0.03 2 495 . 43 PRO HD3 H 4.13 0.03 2 496 . 44 GLN C C 172.8 0.1 1 497 . 44 GLN N N 114.8 0.1 1 498 . 44 GLN H H 7.63 0.03 1 499 . 44 GLN CA C 54.6 0.1 1 500 . 44 GLN HA H 5.63 0.03 1 501 . 44 GLN CB C 30.9 0.1 1 502 . 44 GLN HB2 H 2.58 0.03 2 503 . 44 GLN HB3 H 2.28 0.03 2 504 . 44 GLN CG C 34.6 0.1 1 505 . 44 GLN HG2 H 2.75 0.03 2 506 . 44 GLN HG3 H 2.28 0.03 2 507 . 44 GLN NE2 N 125.6 0.1 1 508 . 44 GLN HE21 H 10.20 0.03 2 509 . 44 GLN HE22 H 7.81 0.03 2 510 . 45 GLY C C 172.1 0.1 1 511 . 45 GLY N N 111.6 0.1 1 512 . 45 GLY H H 9.16 0.03 1 513 . 45 GLY CA C 47.0 0.1 1 514 . 45 GLY HA2 H 4.84 0.03 2 515 . 45 GLY HA3 H 3.99 0.03 2 516 . 46 GLY C C 174.1 0.1 1 517 . 46 GLY N N 106.8 0.1 1 518 . 46 GLY H H 9.85 0.03 1 519 . 46 GLY CA C 44.5 0.1 1 520 . 46 GLY HA2 H 4.31 0.03 2 521 . 46 GLY HA3 H 3.56 0.03 2 522 . 47 ILE C C 176.5 0.1 1 523 . 47 ILE N N 125.0 0.1 1 524 . 47 ILE H H 7.59 0.03 1 525 . 47 ILE CA C 61.4 0.1 1 526 . 47 ILE HA H 3.71 0.03 1 527 . 47 ILE CB C 39.8 0.1 1 528 . 47 ILE HB H 1.45 0.03 1 529 . 47 ILE HG2 H 1.16 0.03 1 530 . 47 ILE CG2 C 18.4 0.1 1 531 . 47 ILE CG1 C 29.1 0.1 1 532 . 47 ILE HG12 H 1.66 0.03 2 533 . 47 ILE HG13 H 0.73 0.03 2 534 . 47 ILE HD1 H 1.16 0.03 1 535 . 47 ILE CD1 C 15.2 0.1 1 536 . 48 ASP C C 176.3 0.1 1 537 . 48 ASP N N 133.2 0.1 1 538 . 48 ASP H H 9.30 0.03 1 539 . 48 ASP CA C 54.4 0.1 1 540 . 48 ASP HA H 4.77 0.03 1 541 . 48 ASP CB C 40.6 0.1 1 542 . 48 ASP HB2 H 2.69 0.03 2 543 . 48 ASP HB3 H 2.55 0.03 2 544 . 49 GLU C C 178.3 0.1 1 545 . 49 GLU N N 122.4 0.1 1 546 . 49 GLU H H 8.63 0.03 1 547 . 49 GLU CA C 58.4 0.1 1 548 . 49 GLU HA H 4.11 0.03 1 549 . 49 GLU CB C 29.1 0.1 1 550 . 49 GLU HB2 H 2.05 0.03 2 551 . 49 GLU HB3 H 2.02 0.03 2 552 . 49 GLU CG C 36.0 0.1 1 553 . 49 GLU HG2 H 2.36 0.03 1 554 . 49 GLU HG3 H 2.36 0.03 1 555 . 50 GLY C C 173.3 0.1 1 556 . 50 GLY N N 116.4 0.1 1 557 . 50 GLY H H 8.97 0.03 1 558 . 50 GLY CA C 45.5 0.1 1 559 . 50 GLY HA2 H 4.14 0.03 2 560 . 50 GLY HA3 H 3.78 0.03 2 561 . 51 GLU C C 175.2 0.1 1 562 . 51 GLU N N 124.9 0.1 1 563 . 51 GLU H H 7.96 0.03 1 564 . 51 GLU CA C 55.3 0.1 1 565 . 51 GLU HA H 4.39 0.03 1 566 . 51 GLU CB C 32.7 0.1 1 567 . 51 GLU HB2 H 2.40 0.03 2 568 . 51 GLU HB3 H 1.69 0.03 2 569 . 51 GLU CG C 36.8 0.1 1 570 . 51 GLU HG2 H 2.17 0.03 2 571 . 51 GLU HG3 H 1.70 0.03 2 572 . 52 ASP C C 176.1 0.1 1 573 . 52 ASP N N 128.4 0.1 1 574 . 52 ASP H H 8.79 0.03 1 575 . 52 ASP CA C 52.4 0.1 1 576 . 52 ASP HA H 4.95 0.03 1 577 . 52 ASP CB C 42.1 0.1 1 578 . 52 ASP HB2 H 2.86 0.03 2 579 . 52 ASP HB3 H 2.79 0.03 2 580 . 53 PRO C C 176.1 0.1 1 581 . 53 PRO CD C 51.1 0.1 1 582 . 53 PRO CA C 66.6 0.1 1 583 . 53 PRO HA H 4.06 0.03 1 584 . 53 PRO CB C 32.0 0.1 1 585 . 53 PRO HB2 H 2.34 0.03 2 586 . 53 PRO HB3 H 2.23 0.03 2 587 . 53 PRO CG C 28.0 0.1 1 588 . 53 PRO HG2 H 2.48 0.03 2 589 . 53 PRO HG3 H 2.22 0.03 2 590 . 53 PRO HD2 H 4.31 0.03 2 591 . 53 PRO HD3 H 3.96 0.03 2 592 . 54 ARG C C 177.7 0.1 1 593 . 54 ARG N N 118.2 0.1 1 594 . 54 ARG H H 8.56 0.03 1 595 . 54 ARG CA C 59.7 0.1 1 596 . 54 ARG HA H 2.91 0.03 1 597 . 54 ARG CB C 29.9 0.1 1 598 . 54 ARG HB2 H 1.85 0.03 2 599 . 54 ARG HB3 H 1.67 0.03 2 600 . 54 ARG CG C 27.5 0.1 1 601 . 54 ARG HG2 H 1.37 0.03 2 602 . 54 ARG HG3 H 1.11 0.03 2 603 . 54 ARG CD C 43.4 0.1 1 604 . 54 ARG HD2 H 3.15 0.03 1 605 . 54 ARG HD3 H 3.15 0.03 1 606 . 54 ARG NE N 85.4 0.1 1 607 . 54 ARG HE H 7.28 0.03 1 608 . 55 ASN C C 178.5 0.1 1 609 . 55 ASN N N 117.3 0.1 1 610 . 55 ASN H H 7.31 0.03 1 611 . 55 ASN CA C 55.9 0.1 1 612 . 55 ASN HA H 4.48 0.03 1 613 . 55 ASN CB C 37.6 0.1 1 614 . 55 ASN HB2 H 2.96 0.03 1 615 . 55 ASN HB3 H 2.96 0.03 1 616 . 55 ASN ND2 N 115.5 0.1 1 617 . 55 ASN HD21 H 8.34 0.03 2 618 . 55 ASN HD22 H 7.07 0.03 2 619 . 56 ALA C C 177.8 0.1 1 620 . 56 ALA N N 126.4 0.1 1 621 . 56 ALA H H 8.26 0.03 1 622 . 56 ALA CA C 55.5 0.1 1 623 . 56 ALA HA H 4.13 0.03 1 624 . 56 ALA HB H 1.46 0.03 1 625 . 56 ALA CB C 20.5 0.1 1 626 . 57 ALA C C 178.0 0.1 1 627 . 57 ALA N N 122.5 0.1 1 628 . 57 ALA H H 8.15 0.03 1 629 . 57 ALA CA C 55.1 0.1 1 630 . 57 ALA HA H 3.63 0.03 1 631 . 57 ALA HB H 1.10 0.03 1 632 . 57 ALA CB C 17.9 0.1 1 633 . 58 ILE C C 178.3 0.1 1 634 . 58 ILE N N 119.5 0.1 1 635 . 58 ILE H H 7.60 0.03 1 636 . 58 ILE CA C 65.9 0.1 1 637 . 58 ILE HA H 3.30 0.03 1 638 . 58 ILE CB C 39.6 0.1 1 639 . 58 ILE HB H 1.77 0.03 1 640 . 58 ILE HG2 H 0.93 0.03 1 641 . 58 ILE CG2 C 17.0 0.1 1 642 . 58 ILE CG1 C 29.8 0.1 1 643 . 58 ILE HG12 H 1.92 0.03 2 644 . 58 ILE HG13 H 1.11 0.03 2 645 . 58 ILE HD1 H 0.89 0.03 1 646 . 58 ILE CD1 C 14.1 0.1 1 647 . 59 ARG C C 178.0 0.1 1 648 . 59 ARG N N 122.2 0.1 1 649 . 59 ARG H H 7.93 0.03 1 650 . 59 ARG CA C 60.2 0.1 1 651 . 59 ARG HA H 3.94 0.03 1 652 . 59 ARG CB C 29.4 0.1 1 653 . 59 ARG HB2 H 2.00 0.03 2 654 . 59 ARG HB3 H 1.66 0.03 2 655 . 59 ARG CG C 25.3 0.1 1 656 . 59 ARG HG2 H 1.46 0.03 2 657 . 59 ARG HG3 H 1.33 0.03 2 658 . 59 ARG CD C 41.5 0.1 1 659 . 59 ARG HD2 H 3.35 0.03 1 660 . 59 ARG HD3 H 3.35 0.03 1 661 . 59 ARG NE N 80.6 0.1 1 662 . 59 ARG HE H 9.72 0.03 1 663 . 60 GLU C C 178.6 0.1 1 664 . 60 GLU N N 120.3 0.1 1 665 . 60 GLU H H 9.08 0.03 1 666 . 60 GLU CA C 60.0 0.1 1 667 . 60 GLU HA H 3.65 0.03 1 668 . 60 GLU CB C 27.6 0.1 1 669 . 60 GLU HB2 H 1.87 0.03 2 670 . 60 GLU HB3 H 1.44 0.03 2 671 . 60 GLU CG C 35.4 0.1 1 672 . 60 GLU HG2 H 2.19 0.03 2 673 . 60 GLU HG3 H 1.67 0.03 2 674 . 61 LEU C C 180.0 0.1 1 675 . 61 LEU N N 118.9 0.1 1 676 . 61 LEU H H 8.07 0.03 1 677 . 61 LEU CA C 58.9 0.1 1 678 . 61 LEU HA H 3.67 0.03 1 679 . 61 LEU CB C 41.2 0.1 1 680 . 61 LEU HB2 H 1.70 0.03 2 681 . 61 LEU HB3 H 1.08 0.03 2 682 . 61 LEU CG C 25.7 0.1 1 683 . 61 LEU HG H 1.20 0.03 1 684 . 61 LEU HD1 H 0.34 0.03 2 685 . 61 LEU HD2 H 0.10 0.03 2 686 . 61 LEU CD1 C 24.9 0.1 1 687 . 61 LEU CD2 C 29.6 0.1 1 688 . 62 ARG C C 178.9 0.1 1 689 . 62 ARG N N 124.5 0.1 1 690 . 62 ARG H H 7.51 0.03 1 691 . 62 ARG CA C 60.1 0.1 1 692 . 62 ARG HA H 3.75 0.03 1 693 . 62 ARG CB C 29.3 0.1 1 694 . 62 ARG HB2 H 2.01 0.03 2 695 . 62 ARG HB3 H 1.72 0.03 2 696 . 62 ARG CG C 27.3 0.1 1 697 . 62 ARG HG2 H 1.37 0.03 2 698 . 62 ARG HG3 H 1.31 0.03 2 699 . 62 ARG CD C 43.0 0.1 1 700 . 62 ARG HD2 H 3.28 0.03 2 701 . 62 ARG HD3 H 3.09 0.03 2 702 . 62 ARG NE N 85.3 0.1 1 703 . 62 ARG HE H 7.22 0.03 1 704 . 63 GLU C C 180.3 0.1 1 705 . 63 GLU N N 119.7 0.1 1 706 . 63 GLU H H 8.97 0.03 1 707 . 63 GLU CA C 59.2 0.1 1 708 . 63 GLU HA H 3.83 0.03 1 709 . 63 GLU CB C 31.6 0.1 1 710 . 63 GLU HB2 H 2.19 0.03 2 711 . 63 GLU HB3 H 1.73 0.03 2 712 . 63 GLU CG C 35.2 0.1 1 713 . 63 GLU HG2 H 2.60 0.03 2 714 . 63 GLU HG3 H 2.34 0.03 2 715 . 64 GLU C C 178.0 0.1 1 716 . 64 GLU N N 114.6 0.1 1 717 . 64 GLU H H 8.46 0.03 1 718 . 64 GLU CA C 55.8 0.1 1 719 . 64 GLU HA H 4.33 0.03 1 720 . 64 GLU CB C 31.3 0.1 1 721 . 64 GLU HB2 H 2.28 0.03 2 722 . 64 GLU HB3 H 1.94 0.03 2 723 . 64 GLU CG C 36.9 0.1 1 724 . 64 GLU HG2 H 3.26 0.03 2 725 . 64 GLU HG3 H 2.13 0.03 2 726 . 65 THR C C 174.4 0.1 1 727 . 65 THR N N 105.5 0.1 1 728 . 65 THR H H 7.62 0.03 1 729 . 65 THR CA C 62.0 0.1 1 730 . 65 THR HA H 4.56 0.03 1 731 . 65 THR CB C 72.3 0.1 1 732 . 65 THR HB H 3.62 0.03 1 733 . 65 THR HG2 H 0.67 0.03 1 734 . 65 THR HG1 H 4.20 0.03 1 735 . 65 THR CG2 C 22.0 0.1 1 736 . 66 GLY C C 172.9 0.1 1 737 . 66 GLY N N 112.1 0.1 1 738 . 66 GLY H H 8.09 0.03 1 739 . 66 GLY CA C 45.5 0.1 1 740 . 66 GLY HA2 H 4.27 0.03 2 741 . 66 GLY HA3 H 3.72 0.03 2 742 . 67 VAL C C 175.6 0.1 1 743 . 67 VAL N N 123.1 0.1 1 744 . 67 VAL H H 7.39 0.03 1 745 . 67 VAL CA C 64.2 0.1 1 746 . 67 VAL HA H 4.09 0.03 1 747 . 67 VAL CB C 32.3 0.1 1 748 . 67 VAL HB H 1.38 0.03 1 749 . 67 VAL HG1 H 0.79 0.03 2 750 . 67 VAL HG2 H 0.30 0.03 2 751 . 67 VAL CG1 C 22.0 0.1 1 752 . 67 VAL CG2 C 23.0 0.1 1 753 . 68 THR C C 176.8 0.1 1 754 . 68 THR N N 116.6 0.1 1 755 . 68 THR H H 8.65 0.03 1 756 . 68 THR CA C 61.6 0.1 1 757 . 68 THR HA H 4.26 0.03 1 758 . 68 THR CB C 70.3 0.1 1 759 . 68 THR HB H 4.27 0.03 1 760 . 68 THR HG2 H 1.16 0.03 1 761 . 68 THR CG2 C 21.4 0.1 1 762 . 69 SER C C 172.2 0.1 1 763 . 69 SER N N 128.4 0.1 1 764 . 69 SER H H 10.10 0.03 1 765 . 69 SER CA C 56.2 0.1 1 766 . 69 SER HA H 4.43 0.03 1 767 . 69 SER CB C 59.9 0.1 1 768 . 69 SER HB2 H 4.01 0.03 2 769 . 69 SER HB3 H 3.62 0.03 2 770 . 70 ALA C C 175.5 0.1 1 771 . 70 ALA N N 127.0 0.1 1 772 . 70 ALA H H 7.70 0.03 1 773 . 70 ALA CA C 50.8 0.1 1 774 . 70 ALA HA H 5.43 0.03 1 775 . 70 ALA HB H 1.19 0.03 1 776 . 70 ALA CB C 23.9 0.1 1 777 . 71 GLU C C 175.2 0.1 1 778 . 71 GLU N N 121.3 0.1 1 779 . 71 GLU H H 8.53 0.03 1 780 . 71 GLU CA C 53.6 0.1 1 781 . 71 GLU HA H 4.80 0.03 1 782 . 71 GLU CB C 33.3 0.1 1 783 . 71 GLU HB2 H 1.96 0.03 2 784 . 71 GLU HB3 H 1.84 0.03 2 785 . 71 GLU CG C 35.5 0.1 1 786 . 71 GLU HG2 H 2.18 0.03 1 787 . 71 GLU HG3 H 2.18 0.03 1 788 . 72 VAL C C 176.3 0.1 1 789 . 72 VAL N N 126.8 0.1 1 790 . 72 VAL H H 8.82 0.03 1 791 . 72 VAL CA C 63.8 0.1 1 792 . 72 VAL HA H 3.39 0.03 1 793 . 72 VAL CB C 31.5 0.1 1 794 . 72 VAL HB H 1.71 0.03 1 795 . 72 VAL HG1 H 0.72 0.03 2 796 . 72 VAL HG2 H 0.11 0.03 2 797 . 72 VAL CG1 C 21.6 0.1 1 798 . 72 VAL CG2 C 21.4 0.1 1 799 . 73 ILE C C 175.5 0.1 1 800 . 73 ILE N N 126.1 0.1 1 801 . 73 ILE H H 9.18 0.03 1 802 . 73 ILE CA C 60.3 0.1 1 803 . 73 ILE HA H 4.36 0.03 1 804 . 73 ILE CB C 39.0 0.1 1 805 . 73 ILE HB H 1.60 0.03 1 806 . 73 ILE HG2 H 0.59 0.03 1 807 . 73 ILE CG2 C 17.6 0.1 1 808 . 73 ILE CG1 C 26.7 0.1 1 809 . 73 ILE HG12 H 1.15 0.03 2 810 . 73 ILE HG13 H 0.95 0.03 2 811 . 73 ILE HD1 H 0.61 0.03 1 812 . 73 ILE CD1 C 13.7 0.1 1 813 . 74 ALA C C 173.8 0.1 1 814 . 74 ALA N N 121.8 0.1 1 815 . 74 ALA H H 7.81 0.03 1 816 . 74 ALA CA C 51.9 0.1 1 817 . 74 ALA HA H 4.65 0.03 1 818 . 74 ALA HB H 1.23 0.03 1 819 . 74 ALA CB C 22.3 0.1 1 820 . 75 GLU C C 175.8 0.1 1 821 . 75 GLU N N 119.5 0.1 1 822 . 75 GLU H H 8.26 0.03 1 823 . 75 GLU CA C 53.9 0.1 1 824 . 75 GLU HA H 4.97 0.03 1 825 . 75 GLU CB C 34.0 0.1 1 826 . 75 GLU HB2 H 1.63 0.03 2 827 . 75 GLU HB3 H 1.60 0.03 2 828 . 75 GLU CG C 34.8 0.1 1 829 . 75 GLU HG2 H 1.74 0.03 2 830 . 75 GLU HG3 H 1.32 0.03 2 831 . 76 VAL C C 176.2 0.1 1 832 . 76 VAL N N 130.0 0.1 1 833 . 76 VAL H H 8.58 0.03 1 834 . 76 VAL CA C 60.8 0.1 1 835 . 76 VAL HA H 3.94 0.03 1 836 . 76 VAL CB C 31.7 0.1 1 837 . 76 VAL HB H 2.14 0.03 1 838 . 76 VAL HG1 H 0.33 0.03 2 839 . 76 VAL HG2 H 0.56 0.03 2 840 . 76 VAL CG1 C 21.2 0.1 1 841 . 76 VAL CG2 C 24.3 0.1 1 842 . 77 PRO C C 174.0 0.1 1 843 . 77 PRO CD C 51.1 0.1 1 844 . 77 PRO CA C 64.8 0.1 1 845 . 77 PRO HA H 4.42 0.03 1 846 . 77 PRO CB C 30.4 0.1 1 847 . 77 PRO HB2 H 2.35 0.03 2 848 . 77 PRO HB3 H 2.16 0.03 2 849 . 77 PRO CG C 27.2 0.1 1 850 . 77 PRO HG2 H 2.14 0.03 2 851 . 77 PRO HG3 H 2.02 0.03 2 852 . 77 PRO HD2 H 3.93 0.03 2 853 . 77 PRO HD3 H 3.30 0.03 2 854 . 78 TYR C C 173.8 0.1 1 855 . 78 TYR CD1 C 134.6 0.1 1 856 . 78 TYR CD2 C 134.6 0.1 1 857 . 78 TYR CE1 C 118.5 0.1 1 858 . 78 TYR CE2 C 118.5 0.1 1 859 . 78 TYR N N 117.2 0.1 1 860 . 78 TYR H H 6.83 0.03 1 861 . 78 TYR CA C 54.8 0.1 1 862 . 78 TYR HA H 4.96 0.03 1 863 . 78 TYR CB C 39.0 0.1 1 864 . 78 TYR HB2 H 3.27 0.03 2 865 . 78 TYR HB3 H 3.17 0.03 2 866 . 78 TYR HD1 H 6.87 0.03 1 867 . 78 TYR HD2 H 6.87 0.03 1 868 . 78 TYR HE1 H 6.75 0.03 1 869 . 78 TYR HE2 H 6.75 0.03 1 870 . 79 TRP C C 175.3 0.1 1 871 . 79 TRP CD1 C 127.8 0.1 1 872 . 79 TRP CE3 C 120.8 0.1 1 873 . 79 TRP CH2 C 124.6 0.1 1 874 . 79 TRP CZ2 C 115.1 0.1 1 875 . 79 TRP CZ3 C 123.6 0.1 1 876 . 79 TRP N N 121.0 0.1 1 877 . 79 TRP H H 9.09 0.03 1 878 . 79 TRP CA C 57.6 0.1 1 879 . 79 TRP HA H 4.52 0.03 1 880 . 79 TRP CB C 29.6 0.1 1 881 . 79 TRP HB2 H 2.98 0.03 2 882 . 79 TRP HB3 H 2.86 0.03 2 883 . 79 TRP NE1 N 131.4 0.1 1 884 . 79 TRP HD1 H 7.24 0.03 1 885 . 79 TRP HE3 H 7.18 0.03 1 886 . 79 TRP HE1 H 10.33 0.03 1 887 . 79 TRP HZ3 H 7.38 0.03 1 888 . 79 TRP HZ2 H 7.56 0.03 1 889 . 79 TRP HH2 H 7.04 0.03 1 890 . 80 LEU C C 176.4 0.1 1 891 . 80 LEU N N 123.3 0.1 1 892 . 80 LEU H H 8.74 0.03 1 893 . 80 LEU CA C 53.7 0.1 1 894 . 80 LEU HA H 5.22 0.03 1 895 . 80 LEU CB C 47.2 0.1 1 896 . 80 LEU HB2 H 1.93 0.03 2 897 . 80 LEU HB3 H 1.84 0.03 2 898 . 80 LEU CG C 27.6 0.1 1 899 . 80 LEU HG H 1.93 0.03 1 900 . 80 LEU HD1 H 1.02 0.03 2 901 . 80 LEU HD2 H 1.23 0.03 2 902 . 80 LEU CD1 C 27.5 0.1 1 903 . 80 LEU CD2 C 24.7 0.1 1 904 . 81 THR C C 173.9 0.1 1 905 . 81 THR N N 112.8 0.1 1 906 . 81 THR H H 8.59 0.03 1 907 . 81 THR CA C 59.6 0.1 1 908 . 81 THR HA H 5.45 0.03 1 909 . 81 THR CB C 71.4 0.1 1 910 . 81 THR HB H 3.65 0.03 1 911 . 81 THR HG2 H 0.38 0.03 1 912 . 81 THR CG2 C 21.2 0.1 1 913 . 82 TYR C C 173.0 0.1 1 914 . 82 TYR N N 114.6 0.1 1 915 . 82 TYR H H 7.89 0.03 1 916 . 82 TYR CA C 56.3 0.1 1 917 . 82 TYR HA H 5.03 0.03 1 918 . 82 TYR CB C 41.5 0.1 1 919 . 82 TYR HB2 H 3.39 0.03 2 920 . 82 TYR HB3 H 3.15 0.03 2 921 . 82 TYR HD1 H 7.00 0.03 1 922 . 82 TYR HD2 H 7.00 0.03 1 923 . 82 TYR HE1 H 6.96 0.03 1 924 . 82 TYR HE2 H 6.96 0.03 1 925 . 83 ASP C C 177.3 0.1 1 926 . 83 ASP N N 122.0 0.1 1 927 . 83 ASP H H 8.81 0.03 1 928 . 83 ASP CA C 52.5 0.1 1 929 . 83 ASP HA H 5.13 0.03 1 930 . 83 ASP CB C 41.3 0.1 1 931 . 83 ASP HB2 H 2.67 0.03 2 932 . 83 ASP HB3 H 2.56 0.03 2 933 . 84 PHE C C 174.7 0.1 1 934 . 84 PHE CD1 C 131.3 0.1 1 935 . 84 PHE CD2 C 131.3 0.1 1 936 . 84 PHE CE1 C 133.3 0.1 1 937 . 84 PHE CE2 C 133.3 0.1 1 938 . 84 PHE CZ C 131.4 0.1 1 939 . 84 PHE N N 122.2 0.1 1 940 . 84 PHE H H 8.61 0.03 1 941 . 84 PHE CA C 53.9 0.1 1 942 . 84 PHE HA H 4.51 0.03 1 943 . 84 PHE CB C 38.9 0.1 1 944 . 84 PHE HB2 H 2.99 0.03 2 945 . 84 PHE HB3 H 2.61 0.03 2 946 . 84 PHE HD1 H 7.09 0.03 1 947 . 84 PHE HD2 H 7.09 0.03 1 948 . 84 PHE HE1 H 7.86 0.03 1 949 . 84 PHE HE2 H 7.86 0.03 1 950 . 84 PHE HZ H 7.30 0.03 1 951 . 85 PRO C C 175.1 0.1 1 952 . 85 PRO CD C 49.8 0.1 1 953 . 85 PRO CA C 61.9 0.1 1 954 . 85 PRO HA H 4.85 0.03 1 955 . 85 PRO CB C 31.6 0.1 1 956 . 85 PRO HB2 H 2.69 0.03 2 957 . 85 PRO HB3 H 1.85 0.03 2 958 . 85 PRO CG C 28.7 0.1 1 959 . 85 PRO HG2 H 2.06 0.03 2 960 . 85 PRO HG3 H 2.05 0.03 2 961 . 85 PRO HD2 H 2.94 0.03 2 962 . 85 PRO HD3 H 2.73 0.03 2 963 . 86 PRO C C 178.9 0.1 1 964 . 86 PRO CD C 50.3 0.1 1 965 . 86 PRO CA C 66.9 0.1 1 966 . 86 PRO HA H 4.20 0.03 1 967 . 86 PRO CB C 32.4 0.1 1 968 . 86 PRO HB2 H 2.49 0.03 2 969 . 86 PRO HB3 H 2.09 0.03 2 970 . 86 PRO CG C 27.8 0.1 1 971 . 86 PRO HG2 H 2.27 0.03 2 972 . 86 PRO HG3 H 2.21 0.03 2 973 . 86 PRO HD2 H 4.02 0.03 2 974 . 86 PRO HD3 H 3.90 0.03 2 975 . 87 LYS C C 179.7 0.1 1 976 . 87 LYS N N 117.4 0.1 1 977 . 87 LYS H H 9.14 0.03 1 978 . 87 LYS CA C 58.9 0.1 1 979 . 87 LYS HA H 4.20 0.03 1 980 . 87 LYS CB C 32.0 0.1 1 981 . 87 LYS HB2 H 1.96 0.03 2 982 . 87 LYS HB3 H 1.90 0.03 2 983 . 87 LYS CG C 25.4 0.1 1 984 . 87 LYS HG2 H 1.64 0.03 2 985 . 87 LYS HG3 H 1.55 0.03 2 986 . 87 LYS CD C 28.7 0.1 1 987 . 87 LYS HD2 H 1.77 0.03 1 988 . 87 LYS HD3 H 1.77 0.03 1 989 . 87 LYS CE C 41.9 0.1 1 990 . 87 LYS HE2 H 3.06 0.03 1 991 . 87 LYS HE3 H 3.06 0.03 1 992 . 88 VAL C C 176.4 0.1 1 993 . 88 VAL N N 121.6 0.1 1 994 . 88 VAL H H 7.25 0.03 1 995 . 88 VAL CA C 65.1 0.1 1 996 . 88 VAL HA H 3.70 0.03 1 997 . 88 VAL CB C 32.2 0.1 1 998 . 88 VAL HB H 2.10 0.03 1 999 . 88 VAL HG1 H 0.72 0.03 2 1000 . 88 VAL HG2 H 1.13 0.03 2 1001 . 88 VAL CG1 C 21.8 0.1 1 1002 . 88 VAL CG2 C 22.9 0.1 1 1003 . 89 ARG C C 178.4 0.1 1 1004 . 89 ARG N N 122.0 0.1 1 1005 . 89 ARG H H 8.21 0.03 1 1006 . 89 ARG CA C 60.0 0.1 1 1007 . 89 ARG HA H 3.73 0.03 1 1008 . 89 ARG CB C 30.6 0.1 1 1009 . 89 ARG HB2 H 2.17 0.03 2 1010 . 89 ARG HB3 H 1.87 0.03 2 1011 . 89 ARG CG C 26.3 0.1 1 1012 . 89 ARG HG2 H 2.17 0.03 2 1013 . 89 ARG HG3 H 1.72 0.03 2 1014 . 89 ARG CD C 44.4 0.1 1 1015 . 89 ARG HD2 H 3.46 0.03 2 1016 . 89 ARG HD3 H 3.29 0.03 2 1017 . 89 ARG NE N 86.7 0.1 1 1018 . 89 ARG HE H 7.82 0.03 1 1019 . 90 GLU C C 178.2 0.1 1 1020 . 90 GLU N N 118.6 0.1 1 1021 . 90 GLU H H 7.92 0.03 1 1022 . 90 GLU CA C 59.4 0.1 1 1023 . 90 GLU HA H 4.09 0.03 1 1024 . 90 GLU CB C 29.9 0.1 1 1025 . 90 GLU HB2 H 2.11 0.03 1 1026 . 90 GLU HB3 H 2.11 0.03 1 1027 . 90 GLU CG C 36.3 0.1 1 1028 . 90 GLU HG2 H 2.43 0.03 2 1029 . 90 GLU HG3 H 2.25 0.03 2 1030 . 91 LYS C C 179.2 0.1 1 1031 . 91 LYS N N 121.3 0.1 1 1032 . 91 LYS H H 7.40 0.03 1 1033 . 91 LYS CA C 59.1 0.1 1 1034 . 91 LYS HA H 4.07 0.03 1 1035 . 91 LYS CB C 32.4 0.1 1 1036 . 91 LYS HB2 H 1.99 0.03 1 1037 . 91 LYS HB3 H 1.99 0.03 1 1038 . 91 LYS CG C 24.7 0.1 1 1039 . 91 LYS HG2 H 1.34 0.03 2 1040 . 91 LYS HG3 H 1.25 0.03 2 1041 . 91 LYS CD C 29.7 0.1 1 1042 . 91 LYS HD2 H 1.70 0.03 2 1043 . 91 LYS HD3 H 1.60 0.03 2 1044 . 91 LYS CE C 41.9 0.1 1 1045 . 91 LYS HE2 H 2.90 0.03 1 1046 . 91 LYS HE3 H 2.90 0.03 1 1047 . 92 LEU C C 178.7 0.1 1 1048 . 92 LEU N N 121.1 0.1 1 1049 . 92 LEU H H 8.33 0.03 1 1050 . 92 LEU CA C 57.3 0.1 1 1051 . 92 LEU HA H 3.78 0.03 1 1052 . 92 LEU CB C 40.6 0.1 1 1053 . 92 LEU HB2 H 1.51 0.03 2 1054 . 92 LEU HB3 H 0.93 0.03 2 1055 . 92 LEU CG C 25.9 0.1 1 1056 . 92 LEU HG H 1.28 0.03 1 1057 . 92 LEU HD1 H -0.37 0.03 2 1058 . 92 LEU HD2 H 0.10 0.03 2 1059 . 92 LEU CD1 C 25.4 0.1 1 1060 . 92 LEU CD2 C 21.5 0.1 1 1061 . 93 ASN C C 178.5 0.1 1 1062 . 93 ASN N N 120.6 0.1 1 1063 . 93 ASN H H 8.12 0.03 1 1064 . 93 ASN CA C 56.3 0.1 1 1065 . 93 ASN HA H 4.77 0.03 1 1066 . 93 ASN CB C 38.9 0.1 1 1067 . 93 ASN HB2 H 3.01 0.03 2 1068 . 93 ASN HB3 H 2.81 0.03 2 1069 . 93 ASN ND2 N 113.5 0.1 1 1070 . 93 ASN HD21 H 7.45 0.03 2 1071 . 93 ASN HD22 H 7.37 0.03 2 1072 . 94 ILE C C 178.1 0.1 1 1073 . 94 ILE N N 119.9 0.1 1 1074 . 94 ILE H H 7.40 0.03 1 1075 . 94 ILE CA C 63.8 0.1 1 1076 . 94 ILE HA H 3.89 0.03 1 1077 . 94 ILE CB C 38.0 0.1 1 1078 . 94 ILE HB H 2.01 0.03 1 1079 . 94 ILE HG2 H 0.93 0.03 1 1080 . 94 ILE CG2 C 17.2 0.1 1 1081 . 94 ILE CG1 C 28.7 0.1 1 1082 . 94 ILE HG12 H 1.72 0.03 2 1083 . 94 ILE HG13 H 1.26 0.03 2 1084 . 94 ILE HD1 H 0.90 0.03 1 1085 . 94 ILE CD1 C 17.9 0.1 1 1086 . 95 GLN C C 177.9 0.1 1 1087 . 95 GLN N N 120.5 0.1 1 1088 . 95 GLN H H 8.10 0.03 1 1089 . 95 GLN CA C 59.1 0.1 1 1090 . 95 GLN HA H 4.04 0.03 1 1091 . 95 GLN CB C 29.7 0.1 1 1092 . 95 GLN HB2 H 1.99 0.03 2 1093 . 95 GLN HB3 H 1.81 0.03 2 1094 . 95 GLN CG C 33.6 0.1 1 1095 . 95 GLN HG2 H 2.26 0.03 2 1096 . 95 GLN HG3 H 2.01 0.03 2 1097 . 95 GLN NE2 N 112.3 0.1 1 1098 . 95 GLN HE21 H 6.91 0.03 2 1099 . 95 GLN HE22 H 6.77 0.03 2 1100 . 96 TRP C C 178.3 0.1 1 1101 . 96 TRP CD1 C 124.8 0.1 1 1102 . 96 TRP CE3 C 121.4 0.1 1 1103 . 96 TRP CH2 C 125.5 0.1 1 1104 . 96 TRP CZ2 C 116.3 0.1 1 1105 . 96 TRP CZ3 C 122.2 0.1 1 1106 . 96 TRP HH2 H 7.26 0.03 1 1107 . 96 TRP N N 116.8 0.1 1 1108 . 96 TRP H H 8.99 0.03 1 1109 . 96 TRP CA C 56.0 0.1 1 1110 . 96 TRP HA H 5.12 0.03 1 1111 . 96 TRP CB C 30.7 0.1 1 1112 . 96 TRP HB2 H 3.67 0.03 2 1113 . 96 TRP HB3 H 3.48 0.03 2 1114 . 96 TRP NE1 N 129.2 0.1 1 1115 . 96 TRP HD1 H 7.21 0.03 1 1116 . 96 TRP HE3 H 7.81 0.03 1 1117 . 96 TRP HE1 H 10.04 0.03 1 1118 . 96 TRP HZ3 H 7.06 0.03 1 1119 . 96 TRP HZ2 H 7.82 0.03 1 1120 . 97 GLY C C 173.8 0.1 1 1121 . 97 GLY N N 110.9 0.1 1 1122 . 97 GLY H H 7.89 0.03 1 1123 . 97 GLY CA C 46.4 0.1 1 1124 . 97 GLY HA2 H 4.21 0.03 2 1125 . 97 GLY HA3 H 4.03 0.03 2 1126 . 98 SER C C 172.0 0.1 1 1127 . 98 SER CA C 57.1 0.1 1 1128 . 98 SER HA H 4.41 0.03 1 1129 . 98 SER CB C 65.1 0.1 1 1130 . 98 SER HB2 H 3.26 0.03 2 1131 . 98 SER HB3 H 3.13 0.03 2 1132 . 98 SER N N 113.6 0.1 1 1133 . 98 SER H H 7.54 0.03 1 1134 . 99 ASP C C 175.4 0.1 1 1135 . 99 ASP N N 122.3 0.1 1 1136 . 99 ASP H H 8.05 0.03 1 1137 . 99 ASP CA C 53.4 0.1 1 1138 . 99 ASP HA H 4.80 0.03 1 1139 . 99 ASP CB C 41.4 0.1 1 1140 . 99 ASP HB2 H 2.51 0.03 2 1141 . 99 ASP HB3 H 2.44 0.03 2 1142 . 100 TRP C C 176.1 0.1 1 1143 . 100 TRP CD1 C 128.0 0.1 1 1144 . 100 TRP CE3 C 121.0 0.1 1 1145 . 100 TRP CH2 C 125.2 0.1 1 1146 . 100 TRP CZ2 C 115.2 0.1 1 1147 . 100 TRP CZ3 C 122.1 0.1 1 1148 . 100 TRP HH2 H 7.25 0.03 1 1149 . 100 TRP N N 124.5 0.1 1 1150 . 100 TRP H H 8.31 0.03 1 1151 . 100 TRP CA C 56.0 0.1 1 1152 . 100 TRP HA H 4.90 0.03 1 1153 . 100 TRP CB C 32.3 0.1 1 1154 . 100 TRP HB2 H 3.60 0.03 2 1155 . 100 TRP HB3 H 3.39 0.03 2 1156 . 100 TRP NE1 N 130.3 0.1 1 1157 . 100 TRP HD1 H 7.38 0.03 1 1158 . 100 TRP HE3 H 7.51 0.03 1 1159 . 100 TRP HE1 H 10.37 0.03 1 1160 . 100 TRP HZ3 H 6.94 0.03 1 1161 . 100 TRP HZ2 H 7.55 0.03 1 1162 . 101 LYS C C 176.8 0.1 1 1163 . 101 LYS N N 120.3 0.1 1 1164 . 101 LYS H H 8.78 0.03 1 1165 . 101 LYS CA C 57.4 0.1 1 1166 . 101 LYS HA H 3.98 0.03 1 1167 . 101 LYS CB C 33.2 0.1 1 1168 . 101 LYS HB2 H 1.30 0.03 2 1169 . 101 LYS HB3 H 0.73 0.03 2 1170 . 101 LYS CG C 25.3 0.1 1 1171 . 101 LYS HG2 H 1.32 0.03 2 1172 . 101 LYS HG3 H 1.18 0.03 2 1173 . 101 LYS CD C 29.5 0.1 1 1174 . 101 LYS HD2 H 1.59 0.03 1 1175 . 101 LYS HD3 H 1.59 0.03 1 1176 . 101 LYS CE C 41.9 0.1 1 1177 . 101 LYS HE2 H 2.99 0.03 1 1178 . 101 LYS HE3 H 2.99 0.03 1 1179 . 102 GLY C C 173.2 0.1 1 1180 . 102 GLY N N 106.2 0.1 1 1181 . 102 GLY H H 7.05 0.03 1 1182 . 102 GLY CA C 44.1 0.1 1 1183 . 102 GLY HA2 H 4.72 0.03 2 1184 . 102 GLY HA3 H 1.62 0.03 2 1185 . 103 GLN C C 171.7 0.1 1 1186 . 103 GLN N N 116.6 0.1 1 1187 . 103 GLN H H 6.85 0.03 1 1188 . 103 GLN CA C 55.8 0.1 1 1189 . 103 GLN HA H 5.15 0.03 1 1190 . 103 GLN CB C 30.7 0.1 1 1191 . 103 GLN HB2 H 1.92 0.03 2 1192 . 103 GLN HB3 H 1.36 0.03 2 1193 . 103 GLN CG C 36.1 0.1 1 1194 . 103 GLN HG2 H 2.35 0.03 1 1195 . 103 GLN HG3 H 2.35 0.03 1 1196 . 104 ALA C C 175.1 0.1 1 1197 . 104 ALA N N 127.0 0.1 1 1198 . 104 ALA H H 9.07 0.03 1 1199 . 104 ALA CA C 49.6 0.1 1 1200 . 104 ALA HA H 5.03 0.03 1 1201 . 104 ALA HB H 1.06 0.03 1 1202 . 104 ALA CB C 21.6 0.1 1 1203 . 105 GLN C C 176.6 0.1 1 1204 . 105 GLN N N 120.4 0.1 1 1205 . 105 GLN H H 10.05 0.03 1 1206 . 105 GLN CA C 54.8 0.1 1 1207 . 105 GLN HA H 5.72 0.03 1 1208 . 105 GLN CB C 34.8 0.1 1 1209 . 105 GLN HB2 H 2.35 0.03 2 1210 . 105 GLN HB3 H 1.24 0.03 2 1211 . 105 GLN CG C 34.8 0.1 1 1212 . 105 GLN HG2 H 2.20 0.03 2 1213 . 105 GLN HG3 H 2.05 0.03 2 1214 . 105 GLN NE2 N 110.2 0.1 1 1215 . 105 GLN HE21 H 7.37 0.03 2 1216 . 105 GLN HE22 H 5.98 0.03 2 1217 . 106 LYS C C 175.0 0.1 1 1218 . 106 LYS N N 131.5 0.1 1 1219 . 106 LYS H H 8.82 0.03 1 1220 . 106 LYS CA C 53.1 0.1 1 1221 . 106 LYS HA H 4.36 0.03 1 1222 . 106 LYS CB C 32.5 0.1 1 1223 . 106 LYS HB2 H 1.46 0.03 2 1224 . 106 LYS HB3 H 0.11 0.03 2 1225 . 106 LYS CG C 24.5 0.1 1 1226 . 106 LYS HG2 H 0.61 0.03 2 1227 . 106 LYS HG3 H 0.35 0.03 2 1228 . 106 LYS CD C 27.3 0.1 1 1229 . 106 LYS HD2 H 1.04 0.03 2 1230 . 106 LYS HD3 H 0.33 0.03 2 1231 . 106 LYS CE C 41.9 0.1 1 1232 . 106 LYS HE2 H 2.13 0.03 2 1233 . 106 LYS HE3 H 2.02 0.03 2 1234 . 107 TRP C C 175.4 0.1 1 1235 . 107 TRP CD1 C 124.3 0.1 1 1236 . 107 TRP CE3 C 120.2 0.1 1 1237 . 107 TRP CH2 C 126.7 0.1 1 1238 . 107 TRP CZ2 C 115.1 0.1 1 1239 . 107 TRP CZ3 C 123.6 0.1 1 1240 . 107 TRP N N 127.4 0.1 1 1241 . 107 TRP H H 8.27 0.03 1 1242 . 107 TRP CA C 53.8 0.1 1 1243 . 107 TRP HA H 4.92 0.03 1 1244 . 107 TRP CB C 31.9 0.1 1 1245 . 107 TRP HB2 H 2.95 0.03 2 1246 . 107 TRP HB3 H 2.80 0.03 2 1247 . 107 TRP NE1 N 130.5 0.1 1 1248 . 107 TRP HD1 H 6.80 0.03 1 1249 . 107 TRP HE3 H 7.34 0.03 1 1250 . 107 TRP HE1 H 9.08 0.03 1 1251 . 107 TRP HZ3 H 7.26 0.03 1 1252 . 107 TRP HZ2 H 7.78 0.03 1 1253 . 107 TRP HH2 H 7.38 0.03 1 1254 . 108 PHE C C 173.1 0.1 1 1255 . 108 PHE CD1 C 132.4 0.1 1 1256 . 108 PHE CD2 C 132.4 0.1 1 1257 . 108 PHE CE1 C 131.6 0.1 1 1258 . 108 PHE CE2 C 131.6 0.1 1 1259 . 108 PHE CZ C 129.2 0.1 1 1260 . 108 PHE N N 120.5 0.1 1 1261 . 108 PHE H H 8.66 0.03 1 1262 . 108 PHE CA C 57.9 0.1 1 1263 . 108 PHE HA H 5.03 0.03 1 1264 . 108 PHE CB C 45.6 0.1 1 1265 . 108 PHE HB2 H 2.91 0.03 2 1266 . 108 PHE HB3 H 2.78 0.03 2 1267 . 108 PHE HD1 H 7.14 0.03 1 1268 . 108 PHE HD2 H 7.14 0.03 1 1269 . 108 PHE HE1 H 7.00 0.03 1 1270 . 108 PHE HE2 H 7.00 0.03 1 1271 . 108 PHE HZ H 6.98 0.03 1 1272 . 109 LEU C C 175.3 0.1 1 1273 . 109 LEU N N 125.3 0.1 1 1274 . 109 LEU H H 8.59 0.03 1 1275 . 109 LEU CA C 52.9 0.1 1 1276 . 109 LEU HA H 5.29 0.03 1 1277 . 109 LEU CB C 42.1 0.1 1 1278 . 109 LEU HB2 H 0.94 0.03 2 1279 . 109 LEU HB3 H -0.97 0.03 2 1280 . 109 LEU CG C 27.5 0.1 1 1281 . 109 LEU HG H 0.80 0.03 1 1282 . 109 LEU HD1 H 0.79 0.03 2 1283 . 109 LEU HD2 H 0.31 0.03 2 1284 . 109 LEU CD1 C 22.6 0.1 1 1285 . 109 LEU CD2 C 26.9 0.1 1 1286 . 110 PHE C C 174.5 0.1 1 1287 . 110 PHE CD1 C 131.4 0.1 1 1288 . 110 PHE CD2 C 131.4 0.1 1 1289 . 110 PHE CE1 C 132.2 0.1 1 1290 . 110 PHE CE2 C 132.2 0.1 1 1291 . 110 PHE CZ C 129.4 0.1 1 1292 . 110 PHE N N 128.8 0.1 1 1293 . 110 PHE H H 10.01 0.03 1 1294 . 110 PHE CA C 54.9 0.1 1 1295 . 110 PHE HA H 5.51 0.03 1 1296 . 110 PHE CB C 43.9 0.1 1 1297 . 110 PHE HB2 H 2.86 0.03 2 1298 . 110 PHE HB3 H 2.52 0.03 2 1299 . 110 PHE HD1 H 6.88 0.03 1 1300 . 110 PHE HD2 H 6.88 0.03 1 1301 . 110 PHE HE1 H 7.00 0.03 1 1302 . 110 PHE HE2 H 7.00 0.03 1 1303 . 110 PHE HZ H 6.64 0.03 1 1304 . 111 LYS C C 175.6 0.1 1 1305 . 111 LYS N N 123.2 0.1 1 1306 . 111 LYS H H 9.44 0.03 1 1307 . 111 LYS CA C 54.2 0.1 1 1308 . 111 LYS HA H 4.93 0.03 1 1309 . 111 LYS CB C 35.2 0.1 1 1310 . 111 LYS HB2 H 1.87 0.03 2 1311 . 111 LYS HB3 H 1.62 0.03 2 1312 . 111 LYS CG C 24.9 0.1 1 1313 . 111 LYS HG2 H 1.30 0.03 1 1314 . 111 LYS HG3 H 1.30 0.03 1 1315 . 111 LYS CD C 29.2 0.1 1 1316 . 111 LYS HD2 H 1.73 0.03 1 1317 . 111 LYS HD3 H 1.73 0.03 1 1318 . 111 LYS CE C 41.9 0.1 1 1319 . 111 LYS HE2 H 2.89 0.03 1 1320 . 111 LYS HE3 H 2.89 0.03 1 1321 . 112 PHE C C 176.2 0.1 1 1322 . 112 PHE CD1 C 132.3 0.1 1 1323 . 112 PHE CD2 C 132.3 0.1 1 1324 . 112 PHE N N 128.5 0.1 1 1325 . 112 PHE H H 9.51 0.03 1 1326 . 112 PHE CA C 56.2 0.1 1 1327 . 112 PHE HA H 5.14 0.03 1 1328 . 112 PHE CB C 39.8 0.1 1 1329 . 112 PHE HB2 H 3.18 0.03 2 1330 . 112 PHE HB3 H 3.11 0.03 2 1331 . 112 PHE HD1 H 7.51 0.03 1 1332 . 112 PHE HD2 H 7.51 0.03 1 1333 . 112 PHE HE1 H 7.47 0.03 1 1334 . 112 PHE HE2 H 7.47 0.03 1 1335 . 112 PHE HZ H 7.52 0.03 1 1336 . 113 THR C C 174.5 0.1 1 1337 . 113 THR N N 121.8 0.1 1 1338 . 113 THR H H 8.64 0.03 1 1339 . 113 THR CA C 60.8 0.1 1 1340 . 113 THR HA H 4.45 0.03 1 1341 . 113 THR CB C 68.1 0.1 1 1342 . 113 THR HB H 4.47 0.03 1 1343 . 113 THR HG2 H 1.05 0.03 1 1344 . 113 THR CG2 C 21.5 0.1 1 1345 . 114 GLY C C 171.4 0.1 1 1346 . 114 GLY N N 109.3 0.1 1 1347 . 114 GLY H H 5.26 0.03 1 1348 . 114 GLY CA C 43.9 0.1 1 1349 . 114 GLY HA2 H 4.40 0.03 2 1350 . 114 GLY HA3 H 3.12 0.03 2 1351 . 115 GLN C C 177.1 0.1 1 1352 . 115 GLN N N 119.3 0.1 1 1353 . 115 GLN H H 8.68 0.03 1 1354 . 115 GLN CA C 53.8 0.1 1 1355 . 115 GLN HA H 4.77 0.03 1 1356 . 115 GLN CB C 31.3 0.1 1 1357 . 115 GLN HB2 H 2.54 0.03 2 1358 . 115 GLN HB3 H 2.04 0.03 2 1359 . 115 GLN CG C 33.9 0.1 1 1360 . 115 GLN HG2 H 2.48 0.03 1 1361 . 115 GLN HG3 H 2.48 0.03 1 1362 . 116 ASP C C 178.0 0.1 1 1363 . 116 ASP N N 124.3 0.1 1 1364 . 116 ASP H H 9.21 0.03 1 1365 . 116 ASP CA C 58.3 0.1 1 1366 . 116 ASP HA H 4.74 0.03 1 1367 . 116 ASP CB C 40.2 0.1 1 1368 . 116 ASP HB2 H 3.21 0.03 2 1369 . 116 ASP HB3 H 3.03 0.03 2 1370 . 117 GLN C C 175.7 0.1 1 1371 . 117 GLN N N 118.8 0.1 1 1372 . 117 GLN H H 8.43 0.03 1 1373 . 117 GLN CA C 58.4 0.1 1 1374 . 117 GLN HA H 4.40 0.03 1 1375 . 117 GLN CB C 28.0 0.1 1 1376 . 117 GLN HB2 H 2.26 0.03 1 1377 . 117 GLN HB3 H 2.26 0.03 1 1378 . 117 GLN CG C 34.0 0.1 1 1379 . 117 GLN HG2 H 2.58 0.03 1 1380 . 117 GLN HG3 H 2.58 0.03 1 1381 . 117 GLN NE2 N 113.6 0.1 1 1382 . 117 GLN HE21 H 7.68 0.03 2 1383 . 117 GLN HE22 H 6.99 0.03 2 1384 . 118 GLU C C 176.1 0.1 1 1385 . 118 GLU N N 121.5 0.1 1 1386 . 118 GLU H H 8.57 0.03 1 1387 . 118 GLU CA C 58.1 0.1 1 1388 . 118 GLU HA H 4.13 0.03 1 1389 . 118 GLU CB C 31.8 0.1 1 1390 . 118 GLU HB2 H 2.56 0.03 2 1391 . 118 GLU HB3 H 2.24 0.03 2 1392 . 118 GLU CG C 38.3 0.1 1 1393 . 118 GLU HG2 H 2.45 0.03 2 1394 . 118 GLU HG3 H 2.58 0.03 2 1395 . 119 ILE C C 176.0 0.1 1 1396 . 119 ILE N N 119.1 0.1 1 1397 . 119 ILE H H 7.35 0.03 1 1398 . 119 ILE CA C 63.0 0.1 1 1399 . 119 ILE HA H 3.59 0.03 1 1400 . 119 ILE CB C 36.6 0.1 1 1401 . 119 ILE HB H 1.40 0.03 1 1402 . 119 ILE HG2 H -0.30 0.03 1 1403 . 119 ILE CG2 C 16.4 0.1 1 1404 . 119 ILE CG1 C 29.3 0.1 1 1405 . 119 ILE HG12 H 0.91 0.03 2 1406 . 119 ILE HG13 H -0.03 0.03 2 1407 . 119 ILE HD1 H -0.30 0.03 1 1408 . 119 ILE CD1 C 12.9 0.1 1 1409 . 120 ASN C C 175.8 0.1 1 1410 . 120 ASN N N 128.5 0.1 1 1411 . 120 ASN H H 8.79 0.03 1 1412 . 120 ASN CA C 52.1 0.1 1 1413 . 120 ASN HA H 4.73 0.03 1 1414 . 120 ASN CB C 40.2 0.1 1 1415 . 120 ASN HB2 H 2.85 0.03 2 1416 . 120 ASN HB3 H 2.77 0.03 2 1417 . 120 ASN ND2 N 112.7 0.1 1 1418 . 120 ASN HD21 H 7.68 0.03 2 1419 . 120 ASN HD22 H 6.82 0.03 2 1420 . 121 LEU C C 177.8 0.1 1 1421 . 121 LEU CG C 26.7 0.03 1 1422 . 121 LEU N N 124.8 0.1 1 1423 . 121 LEU H H 9.13 0.03 1 1424 . 121 LEU CA C 55.7 0.1 1 1425 . 121 LEU HA H 4.38 0.03 1 1426 . 121 LEU CB C 39.1 0.1 1 1427 . 121 LEU HB2 H 2.04 0.03 2 1428 . 121 LEU HB3 H 1.83 0.03 2 1429 . 121 LEU HG H 1.62 0.03 1 1430 . 121 LEU HD1 H 0.87 0.03 2 1431 . 121 LEU HD2 H 0.93 0.03 2 1432 . 121 LEU CD1 C 25.9 0.1 1 1433 . 121 LEU CD2 C 22.3 0.1 1 1434 . 122 LEU C C 178.0 0.1 1 1435 . 122 LEU CG C 27.3 0.03 1 1436 . 122 LEU N N 119.1 0.1 1 1437 . 122 LEU H H 8.15 0.03 1 1438 . 122 LEU CA C 55.3 0.1 1 1439 . 122 LEU HA H 4.44 0.03 1 1440 . 122 LEU CB C 40.8 0.1 1 1441 . 122 LEU HB2 H 1.80 0.03 2 1442 . 122 LEU HB3 H 1.60 0.03 2 1443 . 122 LEU HG H 1.80 0.03 1 1444 . 122 LEU HD1 H 1.02 0.03 2 1445 . 122 LEU HD2 H 0.95 0.03 2 1446 . 122 LEU CD1 C 25.3 0.1 1 1447 . 122 LEU CD2 C 22.6 0.1 1 1448 . 123 GLY C C 173.9 0.1 1 1449 . 123 GLY N N 110.4 0.1 1 1450 . 123 GLY H H 8.32 0.03 1 1451 . 123 GLY CA C 46.2 0.1 1 1452 . 123 GLY HA2 H 4.24 0.03 2 1453 . 123 GLY HA3 H 3.58 0.03 2 1454 . 124 ASP C C 177.4 0.1 1 1455 . 124 ASP N N 123.5 0.1 1 1456 . 124 ASP H H 7.85 0.03 1 1457 . 124 ASP CA C 52.8 0.1 1 1458 . 124 ASP HA H 4.68 0.03 1 1459 . 124 ASP CB C 40.5 0.1 1 1460 . 124 ASP HB2 H 3.12 0.03 2 1461 . 124 ASP HB3 H 2.48 0.03 2 1462 . 125 GLY C C 174.8 0.1 1 1463 . 125 GLY N N 110.7 0.1 1 1464 . 125 GLY H H 8.55 0.03 1 1465 . 125 GLY CA C 45.6 0.1 1 1466 . 125 GLY HA2 H 4.27 0.03 2 1467 . 125 GLY HA3 H 3.95 0.03 2 1468 . 126 SER C C 174.4 0.1 1 1469 . 126 SER N N 119.1 0.1 1 1470 . 126 SER H H 8.46 0.03 1 1471 . 126 SER CA C 60.5 0.1 1 1472 . 126 SER HA H 4.21 0.03 1 1473 . 126 SER CB C 63.4 0.1 1 1474 . 126 SER HB2 H 3.97 0.03 2 1475 . 126 SER HB3 H 3.83 0.03 2 1476 . 127 GLU C C 175.6 0.1 1 1477 . 127 GLU N N 122.7 0.1 1 1478 . 127 GLU H H 7.93 0.03 1 1479 . 127 GLU CA C 53.7 0.1 1 1480 . 127 GLU HA H 4.76 0.03 1 1481 . 127 GLU CB C 33.6 0.1 1 1482 . 127 GLU HB2 H 2.08 0.03 2 1483 . 127 GLU HB3 H 1.61 0.03 2 1484 . 127 GLU CG C 35.1 0.1 1 1485 . 127 GLU HG2 H 2.45 0.03 2 1486 . 127 GLU HG3 H 2.28 0.03 2 1487 . 128 LYS C C 175.1 0.1 1 1488 . 128 LYS CD C 29.2 0.1 2 1489 . 128 LYS CE C 41.7 0.1 1 1490 . 128 LYS CG C 24.6 0.1 1 1491 . 128 LYS HD2 H 1.79 0.03 1 1492 . 128 LYS HD3 H 1.79 0.03 1 1493 . 128 LYS HE2 H 3.09 0.03 1 1494 . 128 LYS HE3 H 3.09 0.03 1 1495 . 128 LYS HG2 H 1.62 0.03 1 1496 . 128 LYS HG3 H 1.62 0.03 1 1497 . 128 LYS N N 125.4 0.1 1 1498 . 128 LYS H H 9.06 0.03 1 1499 . 128 LYS CA C 55.1 0.1 1 1500 . 128 LYS HA H 4.44 0.03 1 1501 . 128 LYS CB C 31.5 0.1 1 1502 . 128 LYS HB2 H 1.80 0.03 1 1503 . 128 LYS HB3 H 1.80 0.03 1 1504 . 129 PRO C C 175.4 0.1 1 1505 . 129 PRO CD C 50.8 0.1 1 1506 . 129 PRO CA C 63.3 0.1 1 1507 . 129 PRO HA H 4.49 0.03 1 1508 . 129 PRO CB C 32.8 0.1 1 1509 . 129 PRO HB2 H 2.71 0.03 2 1510 . 129 PRO HB3 H 1.94 0.03 2 1511 . 129 PRO CG C 27.8 0.1 1 1512 . 129 PRO HG2 H 2.14 0.03 2 1513 . 129 PRO HG3 H 2.03 0.03 2 1514 . 129 PRO HD2 H 3.98 0.03 2 1515 . 129 PRO HD3 H 3.68 0.03 2 1516 . 130 GLU C C 175.3 0.1 1 1517 . 130 GLU N N 119.3 0.1 1 1518 . 130 GLU H H 8.57 0.03 1 1519 . 130 GLU CA C 56.5 0.1 1 1520 . 130 GLU HA H 4.27 0.03 1 1521 . 130 GLU CB C 32.9 0.1 1 1522 . 130 GLU HB2 H 1.62 0.03 2 1523 . 130 GLU HB3 H 0.51 0.03 2 1524 . 130 GLU CG C 38.5 0.1 1 1525 . 130 GLU HG2 H 2.17 0.03 2 1526 . 130 GLU HG3 H 2.12 0.03 2 1527 . 131 PHE C C 174.6 0.1 1 1528 . 131 PHE N N 122.3 0.1 1 1529 . 131 PHE H H 8.61 0.03 1 1530 . 131 PHE CA C 55.1 0.1 1 1531 . 131 PHE HA H 6.00 0.03 1 1532 . 131 PHE CB C 44.8 0.1 1 1533 . 131 PHE HB2 H 3.32 0.03 2 1534 . 131 PHE HB3 H 2.94 0.03 2 1535 . 131 PHE HD1 H 7.10 0.03 1 1536 . 131 PHE HD2 H 7.10 0.03 1 1537 . 131 PHE HE1 H 7.58 0.03 1 1538 . 131 PHE HE2 H 7.58 0.03 1 1539 . 131 PHE HZ H 7.07 0.03 1 1540 . 132 GLY C C 173.5 0.1 1 1541 . 132 GLY N N 106.2 0.1 1 1542 . 132 GLY H H 8.68 0.03 1 1543 . 132 GLY CA C 45.4 0.1 1 1544 . 132 GLY HA2 H 4.45 0.03 2 1545 . 132 GLY HA3 H 3.78 0.03 2 1546 . 133 GLU C C 173.2 0.1 1 1547 . 133 GLU N N 121.7 0.1 1 1548 . 133 GLU H H 7.37 0.03 1 1549 . 133 GLU CA C 54.9 0.1 1 1550 . 133 GLU HA H 4.60 0.03 1 1551 . 133 GLU CB C 33.6 0.1 1 1552 . 133 GLU HB2 H 2.03 0.03 2 1553 . 133 GLU HB3 H 1.85 0.03 2 1554 . 133 GLU CG C 36.3 0.1 1 1555 . 133 GLU HG2 H 2.24 0.03 1 1556 . 133 GLU HG3 H 2.24 0.03 1 1557 . 134 TRP C C 174.4 0.1 1 1558 . 134 TRP CD1 C 126.5 0.1 1 1559 . 134 TRP CE3 C 121.7 0.1 1 1560 . 134 TRP CZ2 C 124.9 0.1 1 1561 . 134 TRP CZ3 C 122.1 0.1 1 1562 . 134 TRP CH2 C 114.9 0.1 1 1563 . 134 TRP N N 118.8 0.1 1 1564 . 134 TRP H H 8.44 0.03 1 1565 . 134 TRP CA C 56.1 0.1 1 1566 . 134 TRP HA H 5.50 0.03 1 1567 . 134 TRP CB C 33.4 0.1 1 1568 . 134 TRP HB2 H 2.87 0.03 2 1569 . 134 TRP HB3 H 2.68 0.03 2 1570 . 134 TRP NE1 N 131.5 0.1 1 1571 . 134 TRP HD1 H 7.00 0.03 1 1572 . 134 TRP HE3 H 6.41 0.03 1 1573 . 134 TRP HE1 H 10.19 0.03 1 1574 . 134 TRP HZ3 H 5.32 0.03 1 1575 . 134 TRP HZ2 H 7.16 0.03 1 1576 . 134 TRP HH2 H 7.47 0.03 1 1577 . 135 SER C C 172.2 0.1 1 1578 . 135 SER N N 117.0 0.1 1 1579 . 135 SER H H 9.22 0.03 1 1580 . 135 SER CA C 58.1 0.1 1 1581 . 135 SER HA H 3.80 0.03 1 1582 . 135 SER CB C 66.5 0.1 1 1583 . 135 SER HB2 H 3.45 0.03 2 1584 . 135 SER HB3 H 3.25 0.03 2 1585 . 136 TRP C C 177.9 0.1 1 1586 . 136 TRP CD1 C 128.7 0.1 1 1587 . 136 TRP CE3 C 121.1 0.1 1 1588 . 136 TRP CH2 C 123.1 0.1 1 1589 . 136 TRP CZ2 C 116.9 0.1 1 1590 . 136 TRP CZ3 C 123.1 0.1 1 1591 . 136 TRP N N 123.8 0.1 1 1592 . 136 TRP H H 8.06 0.03 1 1593 . 136 TRP CA C 55.7 0.1 1 1594 . 136 TRP HA H 5.60 0.03 1 1595 . 136 TRP CB C 30.7 0.1 1 1596 . 136 TRP HB2 H 3.18 0.03 2 1597 . 136 TRP HB3 H 3.10 0.03 2 1598 . 136 TRP NE1 N 132.8 0.1 1 1599 . 136 TRP HD1 H 7.51 0.03 1 1600 . 136 TRP HE3 H 7.34 0.03 1 1601 . 136 TRP HE1 H 11.12 0.03 1 1602 . 136 TRP HZ3 H 7.23 0.03 1 1603 . 136 TRP HZ2 H 7.39 0.03 1 1604 . 136 TRP HH2 H 6.34 0.03 1 1605 . 137 VAL C C 175.5 0.1 1 1606 . 137 VAL N N 120.2 0.1 1 1607 . 137 VAL H H 10.04 0.03 1 1608 . 137 VAL CA C 59.0 0.1 1 1609 . 137 VAL HA H 5.07 0.03 1 1610 . 137 VAL CB C 35.9 0.1 1 1611 . 137 VAL HB H 2.31 0.03 1 1612 . 137 VAL HG1 H 0.59 0.03 2 1613 . 137 VAL HG2 H 0.81 0.03 2 1614 . 137 VAL CG1 C 21.2 0.1 1 1615 . 137 VAL CG2 C 20.3 0.1 1 1616 . 138 THR C C 174.0 0.1 1 1617 . 138 THR N N 113.1 0.1 1 1618 . 138 THR H H 8.59 0.03 1 1619 . 138 THR CA C 60.1 0.1 1 1620 . 138 THR HA H 4.86 0.03 1 1621 . 138 THR CB C 68.3 0.1 1 1622 . 138 THR HB H 4.90 0.03 1 1623 . 138 THR HG2 H 1.41 0.03 1 1624 . 138 THR CG2 C 22.4 0.1 1 1625 . 139 PRO C C 177.4 0.1 1 1626 . 139 PRO CD C 50.7 0.1 1 1627 . 139 PRO CA C 66.5 0.1 1 1628 . 139 PRO HA H 4.12 0.03 1 1629 . 139 PRO CB C 32.2 0.1 1 1630 . 139 PRO HB2 H 2.36 0.03 2 1631 . 139 PRO HB3 H 2.13 0.03 2 1632 . 139 PRO CG C 28.6 0.1 1 1633 . 139 PRO HG2 H 2.52 0.03 2 1634 . 139 PRO HG3 H 2.05 0.03 2 1635 . 139 PRO HD2 H 4.13 0.03 2 1636 . 139 PRO HD3 H 3.96 0.03 2 1637 . 140 GLU C C 179.1 0.1 1 1638 . 140 GLU N N 116.4 0.1 1 1639 . 140 GLU H H 8.49 0.03 1 1640 . 140 GLU CA C 60.2 0.1 1 1641 . 140 GLU HA H 3.91 0.03 1 1642 . 140 GLU CB C 29.1 0.1 1 1643 . 140 GLU HB2 H 2.06 0.03 2 1644 . 140 GLU HB3 H 1.96 0.03 2 1645 . 140 GLU CG C 37.0 0.1 1 1646 . 140 GLU HG2 H 2.40 0.03 2 1647 . 140 GLU HG3 H 2.32 0.03 2 1648 . 141 GLN C C 178.7 0.1 1 1649 . 141 GLN N N 120.9 0.1 1 1650 . 141 GLN H H 7.75 0.03 1 1651 . 141 GLN CA C 58.1 0.1 1 1652 . 141 GLN HA H 4.04 0.03 1 1653 . 141 GLN CB C 29.1 0.1 1 1654 . 141 GLN HB2 H 2.30 0.03 2 1655 . 141 GLN HB3 H 1.83 0.03 2 1656 . 141 GLN CG C 34.1 0.1 1 1657 . 141 GLN HG2 H 2.43 0.03 2 1658 . 141 GLN HG3 H 2.30 0.03 2 1659 . 141 GLN NE2 N 112.1 0.1 1 1660 . 141 GLN HE21 H 7.41 0.03 2 1661 . 141 GLN HE22 H 6.77 0.03 2 1662 . 142 LEU C C 179.8 0.1 1 1663 . 142 LEU CG C 27.1 0.03 1 1664 . 142 LEU N N 119.4 0.1 1 1665 . 142 LEU H H 8.35 0.03 1 1666 . 142 LEU CA C 57.9 0.1 1 1667 . 142 LEU HA H 3.89 0.03 1 1668 . 142 LEU CB C 41.7 0.1 1 1669 . 142 LEU HB2 H 2.12 0.03 2 1670 . 142 LEU HB3 H 1.57 0.03 2 1671 . 142 LEU HG H 1.65 0.03 1 1672 . 142 LEU HD1 H 0.99 0.03 1 1673 . 142 LEU HD2 H 0.99 0.03 1 1674 . 142 LEU CD1 C 23.2 0.1 1 1675 . 142 LEU CD2 C 27.4 0.1 1 1676 . 143 ILE C C 177.8 0.1 1 1677 . 143 ILE N N 120.2 0.1 1 1678 . 143 ILE H H 8.02 0.03 1 1679 . 143 ILE CA C 63.9 0.1 1 1680 . 143 ILE HA H 3.78 0.03 1 1681 . 143 ILE CB C 36.9 0.1 1 1682 . 143 ILE HB H 2.01 0.03 1 1683 . 143 ILE HG2 H 0.96 0.03 1 1684 . 143 ILE CG2 C 18.1 0.1 1 1685 . 143 ILE CG1 C 28.8 0.1 1 1686 . 143 ILE HG12 H 1.63 0.03 2 1687 . 143 ILE HG13 H 1.36 0.03 2 1688 . 143 ILE HD1 H 0.84 0.03 1 1689 . 143 ILE CD1 C 12.4 0.1 1 1690 . 144 ASP C C 177.8 0.1 1 1691 . 144 ASP N N 120.2 0.1 1 1692 . 144 ASP H H 7.30 0.03 1 1693 . 144 ASP CA C 57.1 0.1 1 1694 . 144 ASP HA H 4.48 0.03 1 1695 . 144 ASP CB C 40.8 0.1 1 1696 . 144 ASP HB2 H 2.73 0.03 1 1697 . 144 ASP HB3 H 2.73 0.03 1 1698 . 145 LEU C C 177.9 0.1 1 1699 . 145 LEU N N 119.4 0.1 1 1700 . 145 LEU H H 7.65 0.03 1 1701 . 145 LEU CA C 55.6 0.1 1 1702 . 145 LEU HA H 4.35 0.03 1 1703 . 145 LEU CB C 43.8 0.1 1 1704 . 145 LEU HB2 H 1.94 0.03 2 1705 . 145 LEU HB3 H 1.77 0.03 2 1706 . 145 LEU CG C 25.9 0.1 1 1707 . 145 LEU HG H 1.81 0.03 1 1708 . 145 LEU HD1 H 0.34 0.03 2 1709 . 145 LEU HD2 H 0.67 0.03 2 1710 . 145 LEU CD1 C 24.3 0.1 1 1711 . 145 LEU CD2 C 22.1 0.1 1 1712 . 146 THR C C 173.8 0.1 1 1713 . 146 THR N N 118.4 0.1 1 1714 . 146 THR H H 7.40 0.03 1 1715 . 146 THR CA C 65.0 0.1 1 1716 . 146 THR HA H 4.12 0.03 1 1717 . 146 THR CB C 69.4 0.1 1 1718 . 146 THR HB H 3.99 0.03 1 1719 . 146 THR HG2 H 0.69 0.03 1 1720 . 146 THR HG1 H 4.68 0.03 1 1721 . 146 THR CG2 C 20.4 0.1 1 1722 . 147 VAL C C 176.2 0.1 1 1723 . 147 VAL N N 129.1 0.1 1 1724 . 147 VAL H H 8.13 0.03 1 1725 . 147 VAL CA C 61.3 0.1 1 1726 . 147 VAL HA H 4.13 0.03 1 1727 . 147 VAL CB C 31.5 0.1 1 1728 . 147 VAL HB H 2.26 0.03 1 1729 . 147 VAL HG1 H -0.40 0.03 2 1730 . 147 VAL HG2 H 0.65 0.03 2 1731 . 147 VAL CG1 C 18.3 0.1 1 1732 . 147 VAL CG2 C 23.3 0.1 1 1733 . 148 GLU C C 178.8 0.1 1 1734 . 148 GLU N N 128.4 0.1 1 1735 . 148 GLU H H 8.74 0.03 1 1736 . 148 GLU CA C 61.2 0.1 1 1737 . 148 GLU HA H 3.80 0.03 1 1738 . 148 GLU CB C 29.4 0.1 1 1739 . 148 GLU HB2 H 2.31 0.03 2 1740 . 148 GLU HB3 H 2.20 0.03 2 1741 . 148 GLU CG C 35.8 0.1 1 1742 . 148 GLU HG2 H 2.43 0.03 1 1743 . 148 GLU HG3 H 2.43 0.03 1 1744 . 149 PHE C C 175.7 0.1 1 1745 . 149 PHE CD1 C 134.2 0.1 1 1746 . 149 PHE CD2 C 134.2 0.1 1 1747 . 149 PHE CE1 C 131.9 0.1 1 1748 . 149 PHE CE2 C 131.9 0.1 1 1749 . 149 PHE CZ C 129.2 0.1 1 1750 . 149 PHE N N 111.0 0.1 1 1751 . 149 PHE H H 6.88 0.03 1 1752 . 149 PHE CA C 59.0 0.1 1 1753 . 149 PHE HA H 4.78 0.03 1 1754 . 149 PHE CB C 37.4 0.1 1 1755 . 149 PHE HB2 H 3.70 0.03 2 1756 . 149 PHE HB3 H 3.20 0.03 2 1757 . 149 PHE HD1 H 7.18 0.03 1 1758 . 149 PHE HD2 H 7.18 0.03 1 1759 . 149 PHE HE1 H 6.89 0.03 1 1760 . 149 PHE HE2 H 6.89 0.03 1 1761 . 149 PHE HZ H 6.66 0.03 1 1762 . 150 LYS C C 176.0 0.1 1 1763 . 150 LYS N N 118.7 0.1 1 1764 . 150 LYS H H 7.05 0.03 1 1765 . 150 LYS CA C 57.1 0.1 1 1766 . 150 LYS HA H 4.21 0.03 1 1767 . 150 LYS CB C 33.8 0.1 1 1768 . 150 LYS HB2 H 1.25 0.03 2 1769 . 150 LYS HB3 H 0.87 0.03 2 1770 . 150 LYS CG C 27.0 0.1 1 1771 . 150 LYS HG2 H 0.11 0.03 2 1772 . 150 LYS HG3 H 0.02 0.03 2 1773 . 150 LYS CD C 30.3 0.1 1 1774 . 150 LYS HD2 H 1.47 0.03 2 1775 . 150 LYS HD3 H 1.25 0.03 2 1776 . 150 LYS CE C 42.2 0.1 1 1777 . 150 LYS HE2 H 2.95 0.03 2 1778 . 150 LYS HE3 H 2.45 0.03 2 1779 . 151 LYS C C 174.3 0.1 1 1780 . 151 LYS N N 123.6 0.1 1 1781 . 151 LYS H H 7.45 0.03 1 1782 . 151 LYS CA C 62.8 0.1 1 1783 . 151 LYS HA H 3.72 0.03 1 1784 . 151 LYS CB C 31.2 0.1 1 1785 . 151 LYS HB2 H 1.97 0.03 2 1786 . 151 LYS HB3 H 1.87 0.03 2 1787 . 151 LYS CG C 26.9 0.1 1 1788 . 151 LYS HG2 H 1.50 0.03 2 1789 . 151 LYS HG3 H 1.41 0.03 2 1790 . 151 LYS CD C 29.7 0.1 1 1791 . 151 LYS HD2 H 1.77 0.03 1 1792 . 151 LYS HD3 H 1.77 0.03 1 1793 . 151 LYS CE C 42.1 0.1 1 1794 . 151 LYS HE2 H 3.14 0.03 1 1795 . 151 LYS HE3 H 3.14 0.03 1 1796 . 152 PRO C C 180.4 0.1 1 1797 . 152 PRO CD C 50.7 0.1 1 1798 . 152 PRO CA C 66.3 0.1 1 1799 . 152 PRO HA H 4.29 0.03 1 1800 . 152 PRO CB C 31.5 0.1 1 1801 . 152 PRO HB2 H 2.52 0.03 2 1802 . 152 PRO HB3 H 2.02 0.03 2 1803 . 152 PRO CG C 28.9 0.1 1 1804 . 152 PRO HG2 H 2.27 0.03 2 1805 . 152 PRO HG3 H 2.11 0.03 2 1806 . 152 PRO HD2 H 4.02 0.03 2 1807 . 152 PRO HD3 H 3.59 0.03 2 1808 . 153 VAL C C 176.8 0.1 1 1809 . 153 VAL N N 118.7 0.1 1 1810 . 153 VAL H H 7.05 0.03 1 1811 . 153 VAL CA C 66.0 0.1 1 1812 . 153 VAL HA H 3.76 0.03 1 1813 . 153 VAL CB C 32.3 0.1 1 1814 . 153 VAL HB H 2.45 0.03 1 1815 . 153 VAL HG1 H 1.32 0.03 2 1816 . 153 VAL HG2 H 1.35 0.03 2 1817 . 153 VAL CG1 C 21.6 0.1 1 1818 . 153 VAL CG2 C 25.0 0.1 1 1819 . 154 TYR C C 177.7 0.1 1 1820 . 154 TYR CD1 C 132.1 0.1 1 1821 . 154 TYR CD2 C 132.1 0.1 1 1822 . 154 TYR CE1 C 119.0 0.1 1 1823 . 154 TYR CE2 C 119.0 0.1 1 1824 . 154 TYR N N 121.2 0.1 1 1825 . 154 TYR H H 8.27 0.03 1 1826 . 154 TYR CA C 59.8 0.1 1 1827 . 154 TYR HA H 3.64 0.03 1 1828 . 154 TYR CB C 36.9 0.1 1 1829 . 154 TYR HB2 H 3.11 0.03 2 1830 . 154 TYR HB3 H 2.66 0.03 2 1831 . 154 TYR HD1 H 6.84 0.03 1 1832 . 154 TYR HD2 H 6.84 0.03 1 1833 . 154 TYR HE1 H 7.12 0.03 1 1834 . 154 TYR HE2 H 7.12 0.03 1 1835 . 154 TYR HH H 11.42 0.03 1 1836 . 155 LYS C C 179.0 0.1 1 1837 . 155 LYS N N 117.9 0.1 1 1838 . 155 LYS H H 8.70 0.03 1 1839 . 155 LYS CA C 60.3 0.1 1 1840 . 155 LYS HA H 3.79 0.03 1 1841 . 155 LYS CB C 32.6 0.1 1 1842 . 155 LYS HB2 H 1.88 0.03 2 1843 . 155 LYS HB3 H 1.81 0.03 2 1844 . 155 LYS CG C 25.9 0.1 1 1845 . 155 LYS HG2 H 1.43 0.03 1 1846 . 155 LYS HG3 H 1.43 0.03 1 1847 . 155 LYS CD C 29.5 0.1 1 1848 . 155 LYS HD2 H 1.68 0.03 1 1849 . 155 LYS HD3 H 1.68 0.03 1 1850 . 155 LYS CE C 41.8 0.1 1 1851 . 155 LYS HE2 H 2.99 0.03 2 1852 . 155 LYS HE3 H 2.88 0.03 2 1853 . 156 GLU C C 178.4 0.1 1 1854 . 156 GLU N N 121.9 0.1 1 1855 . 156 GLU H H 7.36 0.03 1 1856 . 156 GLU CA C 59.2 0.1 1 1857 . 156 GLU HA H 4.18 0.03 1 1858 . 156 GLU CB C 29.0 0.1 1 1859 . 156 GLU HB2 H 2.25 0.03 2 1860 . 156 GLU HB3 H 2.10 0.03 2 1861 . 156 GLU CG C 35.5 0.1 1 1862 . 156 GLU HG2 H 2.43 0.03 1 1863 . 156 GLU HG3 H 2.43 0.03 1 1864 . 157 VAL C C 177.0 0.1 1 1865 . 157 VAL N N 122.1 0.1 1 1866 . 157 VAL H H 8.37 0.03 1 1867 . 157 VAL CA C 67.1 0.1 1 1868 . 157 VAL HA H 2.66 0.03 1 1869 . 157 VAL CB C 31.7 0.1 1 1870 . 157 VAL HB H 1.32 0.03 1 1871 . 157 VAL HG1 H 0.11 0.03 2 1872 . 157 VAL HG2 H -0.24 0.03 2 1873 . 157 VAL CG1 C 25.2 0.1 1 1874 . 157 VAL CG2 C 22.3 0.1 1 1875 . 158 LEU C C 179.2 0.1 1 1876 . 158 LEU N N 117.2 0.1 1 1877 . 158 LEU H H 8.20 0.03 1 1878 . 158 LEU CA C 57.6 0.1 1 1879 . 158 LEU HA H 3.86 0.03 1 1880 . 158 LEU CB C 40.2 0.1 1 1881 . 158 LEU HB2 H 1.77 0.03 2 1882 . 158 LEU HB3 H 1.42 0.03 2 1883 . 158 LEU CG C 27.5 0.1 1 1884 . 158 LEU HG H 1.70 0.03 1 1885 . 158 LEU HD1 H 0.83 0.03 2 1886 . 158 LEU HD2 H 0.79 0.03 2 1887 . 158 LEU CD1 C 25.8 0.1 1 1888 . 158 LEU CD2 C 22.7 0.1 1 1889 . 159 SER C C 177.3 0.1 1 1890 . 159 SER N N 116.2 0.1 1 1891 . 159 SER H H 7.53 0.03 1 1892 . 159 SER CA C 61.4 0.1 1 1893 . 159 SER HA H 4.37 0.03 1 1894 . 159 SER CB C 62.7 0.1 1 1895 . 159 SER HB2 H 4.08 0.03 1 1896 . 159 SER HB3 H 4.08 0.03 1 1897 . 160 VAL C C 179.2 0.1 1 1898 . 160 VAL N N 125.2 0.1 1 1899 . 160 VAL H H 8.18 0.03 1 1900 . 160 VAL CA C 66.0 0.1 1 1901 . 160 VAL HA H 3.73 0.03 1 1902 . 160 VAL CB C 30.9 0.1 1 1903 . 160 VAL HB H 1.70 0.03 1 1904 . 160 VAL HG1 H 0.91 0.03 2 1905 . 160 VAL HG2 H 1.07 0.03 2 1906 . 160 VAL CG1 C 22.3 0.1 1 1907 . 160 VAL CG2 C 23.2 0.1 1 1908 . 161 PHE C C 175.2 0.1 1 1909 . 161 PHE N N 117.1 0.1 1 1910 . 161 PHE H H 8.08 0.03 1 1911 . 161 PHE CA C 53.9 0.1 1 1912 . 161 PHE HA H 5.09 0.03 1 1913 . 161 PHE CB C 37.9 0.1 1 1914 . 161 PHE HB2 H 3.59 0.03 2 1915 . 161 PHE HB3 H 2.97 0.03 2 1916 . 161 PHE HD1 H 7.04 0.03 1 1917 . 161 PHE HD2 H 7.04 0.03 1 1918 . 161 PHE HE1 H 6.87 0.03 1 1919 . 161 PHE HE2 H 6.87 0.03 1 1920 . 161 PHE HZ H 6.99 0.03 1 1921 . 162 ALA C C 176.0 0.1 1 1922 . 162 ALA N N 125.5 0.1 1 1923 . 162 ALA H H 7.46 0.03 1 1924 . 162 ALA CA C 57.0 0.1 1 1925 . 162 ALA HA H 4.24 0.03 1 1926 . 162 ALA HB H 1.72 0.03 1 1927 . 162 ALA CB C 17.1 0.1 1 1928 . 163 PRO C C 177.3 0.1 1 1929 . 163 PRO CD C 51.0 0.1 1 1930 . 163 PRO CA C 65.6 0.1 1 1931 . 163 PRO HA H 4.40 0.03 1 1932 . 163 PRO CB C 31.6 0.1 1 1933 . 163 PRO HB2 H 2.32 0.03 2 1934 . 163 PRO HB3 H 1.21 0.03 2 1935 . 163 PRO CG C 28.2 0.1 1 1936 . 163 PRO HG2 H 1.96 0.03 1 1937 . 163 PRO HG3 H 1.96 0.03 1 1938 . 163 PRO HD2 H 3.73 0.03 2 1939 . 163 PRO HD3 H 3.57 0.03 2 1940 . 164 HIS C C 173.7 0.1 1 1941 . 164 HIS CD2 C 120.0 0.1 1 1942 . 164 HIS CE1 C 138.8 0.1 1 1943 . 164 HIS N N 115.1 0.1 1 1944 . 164 HIS H H 8.27 0.03 1 1945 . 164 HIS CA C 55.6 0.1 1 1946 . 164 HIS HA H 4.57 0.03 1 1947 . 164 HIS CB C 31.8 0.1 1 1948 . 164 HIS HB2 H 3.22 0.03 2 1949 . 164 HIS HB3 H 2.94 0.03 2 1950 . 164 HIS HD2 H 7.00 0.03 1 1951 . 164 HIS HE1 H 8.19 0.03 1 1952 . 165 LEU C C 181.3 0.1 1 1953 . 165 LEU CG C 27.2 0.03 1 1954 . 165 LEU N N 127.2 0.1 1 1955 . 165 LEU H H 7.53 0.03 1 1956 . 165 LEU CA C 55.8 0.1 1 1957 . 165 LEU HA H 4.41 0.03 1 1958 . 165 LEU CB C 43.8 0.1 1 1959 . 165 LEU HB2 H 2.05 0.03 2 1960 . 165 LEU HB3 H 1.91 0.03 2 1961 . 165 LEU HG H 1.71 0.03 1 1962 . 165 LEU HD1 H 0.90 0.03 2 1963 . 165 LEU HD2 H 0.88 0.03 2 1964 . 165 LEU CD1 C 28.1 0.1 1 1965 . 165 LEU CD2 C 23.6 0.1 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'adenosine triphosphate' _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 ATP H51' H 4.72 0.03 2 2 . 1 ATP H52' H 4.51 0.03 2 3 . 1 ATP H4' H 4.06 0.03 1 4 . 1 ATP H3' H 4.89 0.03 1 5 . 1 ATP H2' H 4.22 0.03 1 6 . 1 ATP H1' H 6.38 0.03 1 7 . 1 ATP H8 H 9.17 0.03 1 8 . 1 ATP H2 H 8.54 0.03 1 stop_ save_