data_17751 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Diiron protein in presence of 8 eq Zn2+, Northeast Structural Genomics consortium target OR21 ; _BMRB_accession_number 17751 _BMRB_flat_file_name bmr17751.str _Entry_type original _Submission_date 2011-06-29 _Accession_date 2011-06-29 _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 Pires Macros . . 2 Wu Yibing . . 3 Mills Jeffrey . . 4 Reig Amanda . . 5 Englander Walter . . 6 DeGrado William . . 7 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 745 "13C chemical shifts" 404 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-25 original author . stop_ _Original_release_date 2011-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Diiron protein in presence of 8 eq Zn2+' _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 Pires Macros . . 2 Wu Yibing . . 3 Mills Jeffrey . . 4 Reig Amanda . . 5 Englander Walter . . 6 DeGrado William . . 7 Szyperski Thomas . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Diiron _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Diiron $Diiron 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_1 $ZIN 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_2 $ZIN 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_3 $ZIN 'Zinc Ion 1' $ZN 'Zinc Ion 2' $ZN 'Zinc Ion 3' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Diiron _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Diiron _Molecular_mass 13489.420 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MDELRELLKAEQQGIKILKE VLKKAKEGDEQELARLNQEI VKAEKQGVKVYKEAAEKARN PEKRQVIDKILEDEEKHIEW HKAASKQGNAEQFASLVQQH LQDEQRHVEEIEKKN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 GLU 4 4 LEU 5 5 ARG 6 6 GLU 7 7 LEU 8 8 LEU 9 9 LYS 10 10 ALA 11 11 GLU 12 12 GLN 13 13 GLN 14 14 GLY 15 15 ILE 16 16 LYS 17 17 ILE 18 18 LEU 19 19 LYS 20 20 GLU 21 21 VAL 22 22 LEU 23 23 LYS 24 24 LYS 25 25 ALA 26 26 LYS 27 27 GLU 28 28 GLY 29 29 ASP 30 30 GLU 31 31 GLN 32 32 GLU 33 33 LEU 34 34 ALA 35 35 ARG 36 36 LEU 37 37 ASN 38 38 GLN 39 39 GLU 40 40 ILE 41 41 VAL 42 42 LYS 43 43 ALA 44 44 GLU 45 45 LYS 46 46 GLN 47 47 GLY 48 48 VAL 49 49 LYS 50 50 VAL 51 51 TYR 52 52 LYS 53 53 GLU 54 54 ALA 55 55 ALA 56 56 GLU 57 57 LYS 58 58 ALA 59 59 ARG 60 60 ASN 61 61 PRO 62 62 GLU 63 63 LYS 64 64 ARG 65 65 GLN 66 66 VAL 67 67 ILE 68 68 ASP 69 69 LYS 70 70 ILE 71 71 LEU 72 72 GLU 73 73 ASP 74 74 GLU 75 75 GLU 76 76 LYS 77 77 HIS 78 78 ILE 79 79 GLU 80 80 TRP 81 81 HIS 82 82 LYS 83 83 ALA 84 84 ALA 85 85 SER 86 86 LYS 87 87 GLN 88 88 GLY 89 89 ASN 90 90 ALA 91 91 GLU 92 92 GLN 93 93 PHE 94 94 ALA 95 95 SER 96 96 LEU 97 97 VAL 98 98 GLN 99 99 GLN 100 100 HIS 101 101 LEU 102 102 GLN 103 103 ASP 104 104 GLU 105 105 GLN 106 106 ARG 107 107 HIS 108 108 VAL 109 109 GLU 110 110 GLU 111 111 ILE 112 112 GLU 113 113 LYS 114 114 LYS 115 115 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 17749 entity_1 100.00 115 100.00 100.00 1.04e-70 PDB 2LFD "Solution Nmr Structure Of Diiron Protein In Presence Of 2 Eq Zn2+, Northeast Structural Genomics Consortium Target Or21" 100.00 115 100.00 100.00 1.04e-70 PDB 2LFF "Solution Structure Of Diiron Protein In Presence Of 8 Eq Zn2+, Northeast Structural Genomics Consortium Target Or21" 100.00 115 100.00 100.00 1.04e-70 stop_ save_ ############# # Ligands # ############# save_ZIN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZIN (7-(pyridin-2-ylmethyl)quinolin-8-ol)" _BMRB_code . _PDB_code ZIN _Molecular_mass 236.269 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 17:10:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CAF CAF C . 0 . ? NAG NAG N . 0 . ? CAH CAH C . 0 . ? NAI NAI N . 0 . ? CAJ CAJ C . 0 . ? CAK CAK C . 0 . ? OAM OAM O . 0 . ? CAT CAT C . 0 . ? CAU CAU C . 0 . ? CAV CAV C . 0 . ? CAW CAW C . 0 . ? CAY CAY C . 0 . ? CAZ CAZ C . 0 . ? CBA CBA C . 0 . ? HAC HAC H . 0 . ? HACA HACA H . 0 . ? HAF HAF H . 0 . ? HAK HAK H . 0 . ? HOAM HOAM H . 0 . ? HAT HAT H . 0 . ? HAU HAU H . 0 . ? HAV HAV H . 0 . ? HAW HAW H . 0 . ? HAY HAY H . 0 . ? HAZ HAZ H . 0 . ? HBA HBA 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 CAC CAA ? ? DOUB CAF CAA ? ? SING CAA CAB ? ? SING CAB OAM ? ? DOUB CAB CAD ? ? SING CAH CAC ? ? SING CAC HAC ? ? SING CAC HACA ? ? SING CAJ CAD ? ? SING CAD NAG ? ? SING CAF CAK ? ? SING CAF HAF ? ? DOUB NAG CAT ? ? DOUB NAI CAH ? ? SING CAV CAH ? ? SING CAU NAI ? ? DOUB CAK CAJ ? ? SING CAJ CAW ? ? SING CAK HAK ? ? SING OAM HOAM ? ? SING CAY CAT ? ? SING CAT HAT ? ? DOUB CAZ CAU ? ? SING CAU HAU ? ? DOUB CBA CAV ? ? SING CAV HAV ? ? DOUB CAW CAY ? ? SING CAW HAW ? ? SING CAY HAY ? ? SING CAZ CBA ? ? SING CAZ HAZ ? ? SING CBA HBA ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 8 17:44:25 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _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 $Diiron 'E. coli' 562 Bacteria . Escherichia coli 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 $Diiron 'recombinant technology' . Escherichia coli . BL21 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 $Diiron 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 95.0 % 'natural abundance' D2O 5.0 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Diiron 0.3 mM '[U-10% 13C; U-100% 15N]' H2O 95.0 % 'natural abundance' D2O 5.0 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_(4,3)D_HCCH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D HCCH' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_15N,13C-_simNOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N,13C- simNOESY' _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' 0.2 . M pH 7.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 n/a 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D CCH-TOCSY' '(4,3)D HCCH' '3D 15N,13C- simNOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Diiron _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 HE H 2.120 0.020 1 2 1 1 MET CE C 17.000 0.050 1 3 3 3 GLU HA H 4.260 0.020 1 4 3 3 GLU HB2 H 2.040 0.020 2 5 3 3 GLU HB3 H 2.040 0.020 2 6 3 3 GLU HG2 H 2.310 0.020 2 7 3 3 GLU HG3 H 2.310 0.020 2 8 3 3 GLU CB C 30.100 0.050 1 9 3 3 GLU CG C 36.000 0.050 1 10 4 4 LEU HA H 4.140 0.020 1 11 4 4 LEU HB2 H 1.740 0.020 2 12 4 4 LEU HB3 H 1.740 0.020 2 13 4 4 LEU HG H 1.690 0.020 1 14 4 4 LEU HD1 H 0.970 0.020 2 15 4 4 LEU HD2 H 0.970 0.020 2 16 4 4 LEU CA C 57.800 0.050 1 17 4 4 LEU CB C 41.000 0.050 1 18 4 4 LEU CG C 27.100 0.050 1 19 4 4 LEU CD1 C 24.700 0.050 1 20 4 4 LEU CD2 C 24.700 0.050 1 21 5 5 ARG H H 8.240 0.020 1 22 5 5 ARG HA H 3.970 0.020 1 23 5 5 ARG HB2 H 1.920 0.020 2 24 5 5 ARG HB3 H 1.940 0.020 2 25 5 5 ARG HG2 H 1.580 0.020 2 26 5 5 ARG HG3 H 1.670 0.020 2 27 5 5 ARG HD2 H 3.240 0.020 2 28 5 5 ARG HD3 H 3.240 0.020 2 29 5 5 ARG CA C 59.500 0.050 1 30 5 5 ARG CB C 29.700 0.050 1 31 5 5 ARG CG C 27.300 0.050 1 32 5 5 ARG CD C 43.100 0.050 1 33 5 5 ARG N N 120.600 0.050 1 34 6 6 GLU H H 8.340 0.020 1 35 6 6 GLU HA H 4.010 0.020 1 36 6 6 GLU HB2 H 2.040 0.020 2 37 6 6 GLU HB3 H 2.040 0.020 2 38 6 6 GLU HG2 H 2.310 0.020 2 39 6 6 GLU HG3 H 2.310 0.020 2 40 6 6 GLU CA C 59.300 0.050 1 41 6 6 GLU CB C 29.300 0.050 1 42 6 6 GLU CG C 36.000 0.050 1 43 6 6 GLU N N 120.700 0.050 1 44 7 7 LEU H H 8.050 0.020 1 45 7 7 LEU HA H 3.850 0.020 1 46 7 7 LEU HB2 H 1.840 0.020 2 47 7 7 LEU HB3 H 1.350 0.020 2 48 7 7 LEU HG H 1.570 0.020 1 49 7 7 LEU HD1 H 0.610 0.020 2 50 7 7 LEU HD2 H 0.120 0.020 2 51 7 7 LEU CA C 57.700 0.050 1 52 7 7 LEU CB C 41.500 0.050 1 53 7 7 LEU CG C 26.300 0.050 1 54 7 7 LEU CD1 C 24.500 0.050 1 55 7 7 LEU CD2 C 22.600 0.050 1 56 7 7 LEU N N 118.400 0.050 1 57 8 8 LEU H H 8.050 0.020 1 58 8 8 LEU HA H 3.920 0.020 1 59 8 8 LEU HB2 H 1.790 0.020 2 60 8 8 LEU HB3 H 1.590 0.020 2 61 8 8 LEU HG H 1.750 0.020 1 62 8 8 LEU HD1 H 0.940 0.020 2 63 8 8 LEU HD2 H 0.950 0.020 2 64 8 8 LEU CA C 58.100 0.050 1 65 8 8 LEU CB C 41.500 0.050 1 66 8 8 LEU CG C 27.000 0.050 1 67 8 8 LEU CD1 C 25.400 0.050 1 68 8 8 LEU CD2 C 24.100 0.050 1 69 8 8 LEU N N 118.400 0.050 1 70 9 9 LYS H H 8.000 0.020 1 71 9 9 LYS HA H 4.030 0.020 1 72 9 9 LYS HB2 H 1.900 0.020 2 73 9 9 LYS HB3 H 1.900 0.020 2 74 9 9 LYS HG2 H 1.570 0.020 2 75 9 9 LYS HG3 H 1.430 0.020 2 76 9 9 LYS HD2 H 1.570 0.020 2 77 9 9 LYS HD3 H 1.680 0.020 2 78 9 9 LYS HE2 H 2.960 0.020 2 79 9 9 LYS HE3 H 2.960 0.020 2 80 9 9 LYS CA C 59.500 0.050 1 81 9 9 LYS CB C 32.400 0.050 1 82 9 9 LYS CG C 25.000 0.050 1 83 9 9 LYS CD C 29.600 0.050 1 84 9 9 LYS CE C 41.800 0.050 1 85 9 9 LYS N N 118.300 0.050 1 86 10 10 ALA H H 7.740 0.020 1 87 10 10 ALA HA H 4.210 0.020 1 88 10 10 ALA HB H 1.550 0.020 1 89 10 10 ALA CA C 55.200 0.050 1 90 10 10 ALA CB C 17.500 0.050 1 91 10 10 ALA N N 121.500 0.050 1 92 11 11 GLU H H 8.490 0.020 1 93 11 11 GLU HA H 4.870 0.020 1 94 11 11 GLU HB2 H 2.050 0.020 2 95 11 11 GLU HB3 H 2.050 0.020 2 96 11 11 GLU HG2 H 2.360 0.020 2 97 11 11 GLU HG3 H 2.770 0.020 2 98 11 11 GLU CA C 57.500 0.050 1 99 11 11 GLU CB C 29.900 0.050 1 100 11 11 GLU CG C 32.400 0.050 1 101 11 11 GLU N N 117.300 0.050 1 102 12 12 GLN H H 8.840 0.020 1 103 12 12 GLN HA H 4.090 0.020 1 104 12 12 GLN HB2 H 2.270 0.020 2 105 12 12 GLN HB3 H 2.090 0.020 2 106 12 12 GLN HG2 H 2.600 0.020 2 107 12 12 GLN HG3 H 2.520 0.020 2 108 12 12 GLN HE21 H 6.820 0.020 2 109 12 12 GLN HE22 H 7.210 0.020 2 110 12 12 GLN CA C 58.900 0.050 1 111 12 12 GLN CB C 27.600 0.050 1 112 12 12 GLN CG C 33.600 0.050 1 113 12 12 GLN N N 118.100 0.050 1 114 12 12 GLN NE2 N 109.900 0.050 1 115 13 13 GLN H H 8.020 0.020 1 116 13 13 GLN HA H 4.190 0.020 1 117 13 13 GLN HB2 H 2.300 0.020 2 118 13 13 GLN HB3 H 2.160 0.020 2 119 13 13 GLN HG2 H 2.580 0.020 2 120 13 13 GLN HG3 H 2.400 0.020 2 121 13 13 GLN HE21 H 6.960 0.020 2 122 13 13 GLN HE22 H 7.400 0.020 2 123 13 13 GLN CA C 58.700 0.050 1 124 13 13 GLN CB C 27.700 0.050 1 125 13 13 GLN CG C 33.400 0.050 1 126 13 13 GLN N N 120.500 0.050 1 127 13 13 GLN NE2 N 111.000 0.050 1 128 14 14 GLY H H 7.630 0.020 1 129 14 14 GLY HA2 H 4.240 0.020 2 130 14 14 GLY HA3 H 3.640 0.020 2 131 14 14 GLY CA C 47.400 0.050 1 132 14 14 GLY N N 105.400 0.050 1 133 15 15 ILE H H 8.040 0.020 1 134 15 15 ILE HA H 3.420 0.020 1 135 15 15 ILE HB H 1.810 0.020 1 136 15 15 ILE HG12 H 0.770 0.020 2 137 15 15 ILE HG13 H 1.830 0.020 2 138 15 15 ILE HG2 H 0.890 0.020 1 139 15 15 ILE HD1 H 0.760 0.020 1 140 15 15 ILE CA C 66.200 0.050 1 141 15 15 ILE CB C 38.500 0.050 1 142 15 15 ILE CG1 C 31.800 0.050 1 143 15 15 ILE CG2 C 16.700 0.050 1 144 15 15 ILE CD1 C 13.500 0.050 1 145 15 15 ILE N N 121.700 0.050 1 146 16 16 LYS H H 7.850 0.020 1 147 16 16 LYS HA H 3.890 0.020 1 148 16 16 LYS HB2 H 1.970 0.020 2 149 16 16 LYS HB3 H 2.020 0.020 2 150 16 16 LYS HG2 H 1.610 0.020 2 151 16 16 LYS HG3 H 1.410 0.020 2 152 16 16 LYS HD2 H 1.720 0.020 2 153 16 16 LYS HD3 H 1.720 0.020 2 154 16 16 LYS HE2 H 2.980 0.020 2 155 16 16 LYS HE3 H 2.980 0.020 2 156 16 16 LYS CA C 60.100 0.050 1 157 16 16 LYS CB C 32.400 0.050 1 158 16 16 LYS CG C 25.000 0.050 1 159 16 16 LYS CD C 29.800 0.050 1 160 16 16 LYS CE C 41.800 0.050 1 161 16 16 LYS N N 119.100 0.050 1 162 17 17 ILE H H 7.510 0.020 1 163 17 17 ILE HA H 3.800 0.020 1 164 17 17 ILE HB H 1.900 0.020 1 165 17 17 ILE HG12 H 1.670 0.020 2 166 17 17 ILE HG13 H 1.320 0.020 2 167 17 17 ILE HG2 H 0.870 0.020 1 168 17 17 ILE HD1 H 0.810 0.020 1 169 17 17 ILE CA C 64.000 0.050 1 170 17 17 ILE CB C 37.700 0.050 1 171 17 17 ILE CG1 C 27.800 0.050 1 172 17 17 ILE CG2 C 19.400 0.050 1 173 17 17 ILE CD1 C 13.400 0.050 1 174 17 17 ILE N N 119.200 0.050 1 175 18 18 LEU H H 8.290 0.020 1 176 18 18 LEU HA H 3.750 0.020 1 177 18 18 LEU HB2 H 1.000 0.020 2 178 18 18 LEU HB3 H 1.910 0.020 2 179 18 18 LEU HG H 1.510 0.020 1 180 18 18 LEU HD1 H 0.170 0.020 2 181 18 18 LEU HD2 H 0.190 0.020 2 182 18 18 LEU CA C 58.200 0.050 1 183 18 18 LEU CB C 42.100 0.050 1 184 18 18 LEU CG C 26.300 0.050 1 185 18 18 LEU CD1 C 25.900 0.050 1 186 18 18 LEU CD2 C 22.400 0.050 1 187 18 18 LEU N N 120.600 0.050 1 188 19 19 LYS H H 8.390 0.020 1 189 19 19 LYS HA H 3.860 0.020 1 190 19 19 LYS HB2 H 1.910 0.020 2 191 19 19 LYS HB3 H 1.820 0.020 2 192 19 19 LYS HG2 H 1.770 0.020 2 193 19 19 LYS HG3 H 1.320 0.020 2 194 19 19 LYS HD2 H 1.660 0.020 2 195 19 19 LYS HD3 H 1.660 0.020 2 196 19 19 LYS HE2 H 2.910 0.020 2 197 19 19 LYS HE3 H 2.910 0.020 2 198 19 19 LYS CA C 60.500 0.050 1 199 19 19 LYS CB C 32.500 0.050 1 200 19 19 LYS CG C 27.300 0.050 1 201 19 19 LYS CD C 29.800 0.050 1 202 19 19 LYS CE C 41.800 0.050 1 203 19 19 LYS N N 116.700 0.050 1 204 20 20 GLU H H 7.600 0.020 1 205 20 20 GLU HA H 4.140 0.020 1 206 20 20 GLU HB2 H 2.260 0.020 2 207 20 20 GLU HB3 H 2.260 0.020 2 208 20 20 GLU HG2 H 2.310 0.020 2 209 20 20 GLU HG3 H 2.380 0.020 2 210 20 20 GLU CA C 59.200 0.050 1 211 20 20 GLU CB C 29.200 0.050 1 212 20 20 GLU CG C 35.900 0.050 1 213 20 20 GLU N N 122.000 0.050 1 214 21 21 VAL H H 8.540 0.020 1 215 21 21 VAL HA H 3.390 0.020 1 216 21 21 VAL HB H 2.410 0.020 1 217 21 21 VAL HG1 H 0.950 0.020 2 218 21 21 VAL HG2 H 1.090 0.020 2 219 21 21 VAL CA C 67.000 0.050 1 220 21 21 VAL CB C 30.700 0.050 1 221 21 21 VAL CG1 C 22.600 0.050 1 222 21 21 VAL CG2 C 24.700 0.050 1 223 21 21 VAL N N 120.900 0.050 1 224 22 22 LEU H H 8.120 0.020 1 225 22 22 LEU HA H 3.930 0.020 1 226 22 22 LEU HB2 H 1.720 0.020 2 227 22 22 LEU HB3 H 1.720 0.020 2 228 22 22 LEU HG H 1.680 0.020 1 229 22 22 LEU HD1 H 0.880 0.020 2 230 22 22 LEU HD2 H 0.840 0.020 2 231 22 22 LEU CA C 58.400 0.050 1 232 22 22 LEU CB C 41.800 0.050 1 233 22 22 LEU CG C 26.800 0.050 1 234 22 22 LEU CD1 C 24.900 0.050 1 235 22 22 LEU CD2 C 25.400 0.050 1 236 22 22 LEU N N 118.700 0.050 1 237 23 23 LYS H H 7.400 0.020 1 238 23 23 LYS HA H 4.080 0.020 1 239 23 23 LYS HB2 H 1.990 0.020 2 240 23 23 LYS HB3 H 1.990 0.020 2 241 23 23 LYS HG2 H 1.600 0.020 2 242 23 23 LYS HG3 H 1.420 0.020 2 243 23 23 LYS HD2 H 1.710 0.020 2 244 23 23 LYS HD3 H 1.710 0.020 2 245 23 23 LYS HE2 H 2.980 0.020 2 246 23 23 LYS HE3 H 2.980 0.020 2 247 23 23 LYS CA C 59.200 0.050 1 248 23 23 LYS CB C 32.800 0.050 1 249 23 23 LYS CG C 25.000 0.050 1 250 23 23 LYS CD C 29.600 0.050 1 251 23 23 LYS CE C 42.100 0.050 1 252 23 23 LYS N N 117.900 0.050 1 253 24 24 LYS H H 8.300 0.020 1 254 24 24 LYS HA H 4.250 0.020 1 255 24 24 LYS HB2 H 1.870 0.020 2 256 24 24 LYS HB3 H 1.900 0.020 2 257 24 24 LYS HG2 H 1.520 0.020 2 258 24 24 LYS HG3 H 1.570 0.020 2 259 24 24 LYS HD2 H 1.720 0.020 2 260 24 24 LYS HD3 H 1.720 0.020 2 261 24 24 LYS HE2 H 2.980 0.020 2 262 24 24 LYS HE3 H 2.980 0.020 2 263 24 24 LYS CA C 57.200 0.050 1 264 24 24 LYS CB C 32.100 0.050 1 265 24 24 LYS CG C 25.500 0.050 1 266 24 24 LYS CD C 29.100 0.050 1 267 24 24 LYS CE C 42.200 0.050 1 268 24 24 LYS N N 117.700 0.050 1 269 25 25 ALA H H 8.870 0.020 1 270 25 25 ALA HA H 4.150 0.020 1 271 25 25 ALA HB H 1.560 0.020 1 272 25 25 ALA CA C 55.400 0.050 1 273 25 25 ALA CB C 17.600 0.050 1 274 25 25 ALA N N 123.700 0.050 1 275 26 26 LYS H H 7.920 0.020 1 276 26 26 LYS HA H 4.180 0.020 1 277 26 26 LYS HB2 H 1.990 0.020 2 278 26 26 LYS HB3 H 1.950 0.020 2 279 26 26 LYS HG2 H 1.500 0.020 2 280 26 26 LYS HG3 H 1.610 0.020 2 281 26 26 LYS HD2 H 1.720 0.020 2 282 26 26 LYS HD3 H 1.720 0.020 2 283 26 26 LYS HE2 H 2.930 0.020 2 284 26 26 LYS HE3 H 2.930 0.020 2 285 26 26 LYS CA C 58.100 0.050 1 286 26 26 LYS CB C 32.200 0.050 1 287 26 26 LYS CG C 25.100 0.050 1 288 26 26 LYS CD C 29.200 0.050 1 289 26 26 LYS CE C 41.800 0.050 1 290 26 26 LYS N N 116.600 0.050 1 291 27 27 GLU H H 7.690 0.020 1 292 27 27 GLU HA H 4.260 0.020 1 293 27 27 GLU HB2 H 2.240 0.020 2 294 27 27 GLU HB3 H 2.150 0.020 2 295 27 27 GLU HG2 H 2.480 0.020 2 296 27 27 GLU HG3 H 2.330 0.020 2 297 27 27 GLU CA C 56.900 0.050 1 298 27 27 GLU CB C 30.300 0.050 1 299 27 27 GLU CG C 36.000 0.050 1 300 27 27 GLU N N 117.100 0.050 1 301 28 28 GLY H H 7.920 0.020 1 302 28 28 GLY HA2 H 3.790 0.020 2 303 28 28 GLY HA3 H 4.010 0.020 2 304 28 28 GLY CA C 46.200 0.050 1 305 28 28 GLY N N 107.000 0.050 1 306 29 29 ASP H H 8.070 0.020 1 307 29 29 ASP HA H 4.760 0.020 1 308 29 29 ASP HB2 H 2.570 0.020 2 309 29 29 ASP HB3 H 3.010 0.020 2 310 29 29 ASP CA C 52.800 0.050 1 311 29 29 ASP CB C 40.600 0.050 1 312 29 29 ASP N N 119.900 0.050 1 313 30 30 GLU H H 8.620 0.020 1 314 30 30 GLU HA H 4.010 0.020 1 315 30 30 GLU HB2 H 2.160 0.020 2 316 30 30 GLU HB3 H 2.090 0.020 2 317 30 30 GLU HG2 H 2.420 0.020 2 318 30 30 GLU HG3 H 2.310 0.020 2 319 30 30 GLU CA C 59.200 0.050 1 320 30 30 GLU CB C 29.600 0.050 1 321 30 30 GLU CG C 36.200 0.050 1 322 30 30 GLU N N 124.700 0.050 1 323 31 31 GLN H H 8.480 0.020 1 324 31 31 GLN HA H 4.200 0.020 1 325 31 31 GLN HB2 H 2.270 0.020 2 326 31 31 GLN HB3 H 2.200 0.020 2 327 31 31 GLN HG2 H 2.530 0.020 2 328 31 31 GLN HG3 H 2.470 0.020 2 329 31 31 GLN HE21 H 7.400 0.020 2 330 31 31 GLN HE22 H 6.820 0.020 2 331 31 31 GLN CA C 59.000 0.050 1 332 31 31 GLN CB C 28.400 0.050 1 333 31 31 GLN CG C 34.400 0.050 1 334 31 31 GLN N N 119.700 0.050 1 335 31 31 GLN NE2 N 111.800 0.050 1 336 32 32 GLU H H 8.090 0.020 1 337 32 32 GLU HA H 4.410 0.020 1 338 32 32 GLU HB2 H 1.970 0.020 2 339 32 32 GLU HB3 H 2.040 0.020 2 340 32 32 GLU HG2 H 2.310 0.020 2 341 32 32 GLU HG3 H 2.310 0.020 2 342 32 32 GLU CA C 57.900 0.050 1 343 32 32 GLU CB C 29.600 0.050 1 344 32 32 GLU CG C 35.800 0.050 1 345 32 32 GLU N N 121.000 0.050 1 346 33 33 LEU H H 8.130 0.020 1 347 33 33 LEU HA H 4.010 0.020 1 348 33 33 LEU HB2 H 1.840 0.020 2 349 33 33 LEU HB3 H 1.420 0.020 2 350 33 33 LEU HG H 1.750 0.020 1 351 33 33 LEU HD1 H 0.830 0.020 2 352 33 33 LEU HD2 H 0.860 0.020 2 353 33 33 LEU CA C 58.200 0.050 1 354 33 33 LEU CB C 41.000 0.050 1 355 33 33 LEU CG C 27.000 0.050 1 356 33 33 LEU CD1 C 25.300 0.050 1 357 33 33 LEU CD2 C 23.500 0.050 1 358 33 33 LEU N N 118.900 0.050 1 359 34 34 ALA H H 8.010 0.020 1 360 34 34 ALA HA H 4.190 0.020 1 361 34 34 ALA HB H 1.560 0.020 1 362 34 34 ALA CA C 55.200 0.050 1 363 34 34 ALA CB C 17.800 0.050 1 364 34 34 ALA N N 121.800 0.050 1 365 35 35 ARG H H 7.690 0.020 1 366 35 35 ARG HA H 4.150 0.020 1 367 35 35 ARG HB2 H 2.090 0.020 2 368 35 35 ARG HB3 H 1.980 0.020 2 369 35 35 ARG HG2 H 1.770 0.020 2 370 35 35 ARG HG3 H 1.550 0.020 2 371 35 35 ARG HD2 H 3.370 0.020 2 372 35 35 ARG HD3 H 3.160 0.020 2 373 35 35 ARG CA C 59.300 0.050 1 374 35 35 ARG CB C 30.100 0.050 1 375 35 35 ARG CG C 27.600 0.050 1 376 35 35 ARG CD C 43.000 0.050 1 377 35 35 ARG N N 120.300 0.050 1 378 36 36 LEU H H 8.570 0.020 1 379 36 36 LEU HA H 3.980 0.020 1 380 36 36 LEU HB2 H 1.920 0.020 2 381 36 36 LEU HB3 H 1.330 0.020 2 382 36 36 LEU HG H 1.830 0.020 1 383 36 36 LEU HD1 H 0.830 0.020 2 384 36 36 LEU HD2 H 0.910 0.020 2 385 36 36 LEU CA C 57.800 0.050 1 386 36 36 LEU CB C 41.800 0.050 1 387 36 36 LEU CG C 27.500 0.050 1 388 36 36 LEU CD1 C 26.000 0.050 1 389 36 36 LEU CD2 C 22.800 0.050 1 390 36 36 LEU N N 119.900 0.050 1 391 37 37 ASN H H 8.610 0.020 1 392 37 37 ASN HA H 4.530 0.020 1 393 37 37 ASN HB2 H 2.940 0.020 2 394 37 37 ASN HB3 H 3.100 0.020 2 395 37 37 ASN HD21 H 7.490 0.020 2 396 37 37 ASN HD22 H 7.720 0.020 2 397 37 37 ASN CA C 57.800 0.050 1 398 37 37 ASN CB C 39.600 0.050 1 399 37 37 ASN N N 117.800 0.050 1 400 37 37 ASN ND2 N 116.200 0.050 1 401 38 38 GLN H H 7.530 0.020 1 402 38 38 GLN HA H 4.150 0.020 1 403 38 38 GLN HB2 H 2.250 0.020 2 404 38 38 GLN HB3 H 2.440 0.020 2 405 38 38 GLN HG2 H 2.640 0.020 2 406 38 38 GLN HG3 H 2.570 0.020 2 407 38 38 GLN HE21 H 6.880 0.020 2 408 38 38 GLN HE22 H 7.720 0.020 2 409 38 38 GLN CA C 58.700 0.050 1 410 38 38 GLN CB C 28.100 0.050 1 411 38 38 GLN CG C 33.900 0.050 1 412 38 38 GLN N N 116.200 0.050 1 413 38 38 GLN NE2 N 111.000 0.050 1 414 39 39 GLU H H 7.910 0.020 1 415 39 39 GLU HA H 4.130 0.020 1 416 39 39 GLU HB2 H 2.230 0.020 2 417 39 39 GLU HB3 H 2.360 0.020 2 418 39 39 GLU HG2 H 2.440 0.020 2 419 39 39 GLU HG3 H 2.440 0.020 2 420 39 39 GLU CA C 58.900 0.050 1 421 39 39 GLU CB C 28.800 0.050 1 422 39 39 GLU CG C 35.800 0.050 1 423 39 39 GLU N N 119.800 0.050 1 424 40 40 ILE H H 8.440 0.020 1 425 40 40 ILE HA H 3.880 0.020 1 426 40 40 ILE HB H 1.960 0.020 1 427 40 40 ILE HG12 H 0.830 0.020 2 428 40 40 ILE HG13 H 1.750 0.020 2 429 40 40 ILE HG2 H 0.430 0.020 1 430 40 40 ILE HD1 H 0.690 0.020 1 431 40 40 ILE CA C 64.600 0.050 1 432 40 40 ILE CB C 37.800 0.050 1 433 40 40 ILE CG1 C 29.100 0.050 1 434 40 40 ILE CG2 C 16.200 0.050 1 435 40 40 ILE CD1 C 14.400 0.050 1 436 40 40 ILE N N 122.300 0.050 1 437 41 41 VAL H H 7.680 0.020 1 438 41 41 VAL HA H 3.350 0.020 1 439 41 41 VAL HB H 2.280 0.020 1 440 41 41 VAL HG1 H 1.030 0.020 2 441 41 41 VAL HG2 H 1.160 0.020 2 442 41 41 VAL CA C 68.500 0.050 1 443 41 41 VAL CB C 31.600 0.050 1 444 41 41 VAL CG1 C 21.700 0.050 1 445 41 41 VAL CG2 C 24.200 0.050 1 446 41 41 VAL N N 119.600 0.050 1 447 42 42 LYS H H 7.750 0.020 1 448 42 42 LYS HA H 3.930 0.020 1 449 42 42 LYS HB2 H 1.940 0.020 2 450 42 42 LYS HB3 H 1.940 0.020 2 451 42 42 LYS HG2 H 1.660 0.020 2 452 42 42 LYS HG3 H 1.460 0.020 2 453 42 42 LYS HD2 H 1.730 0.020 2 454 42 42 LYS HD3 H 1.730 0.020 2 455 42 42 LYS HE2 H 2.970 0.020 2 456 42 42 LYS HE3 H 2.970 0.020 2 457 42 42 LYS CA C 60.100 0.050 1 458 42 42 LYS CB C 32.800 0.050 1 459 42 42 LYS CG C 25.300 0.050 1 460 42 42 LYS CD C 29.600 0.050 1 461 42 42 LYS CE C 41.800 0.050 1 462 42 42 LYS N N 117.200 0.050 1 463 43 43 ALA H H 8.310 0.020 1 464 43 43 ALA HA H 4.180 0.020 1 465 43 43 ALA HB H 1.550 0.020 1 466 43 43 ALA CA C 55.200 0.050 1 467 43 43 ALA CB C 17.600 0.050 1 468 43 43 ALA N N 122.600 0.050 1 469 44 44 GLU H H 8.970 0.020 1 470 44 44 GLU HA H 4.440 0.020 1 471 44 44 GLU HB2 H 2.460 0.020 2 472 44 44 GLU HB3 H 2.080 0.020 2 473 44 44 GLU HG2 H 2.920 0.020 2 474 44 44 GLU HG3 H 2.230 0.020 2 475 44 44 GLU CA C 59.000 0.050 1 476 44 44 GLU CB C 29.200 0.050 1 477 44 44 GLU CG C 34.000 0.050 1 478 44 44 GLU N N 119.100 0.050 1 479 45 45 LYS H H 8.570 0.020 1 480 45 45 LYS HA H 3.940 0.020 1 481 45 45 LYS HB2 H 2.030 0.020 2 482 45 45 LYS HB3 H 1.900 0.020 2 483 45 45 LYS HG2 H 1.860 0.020 2 484 45 45 LYS HG3 H 1.520 0.020 2 485 45 45 LYS HD2 H 1.970 0.020 2 486 45 45 LYS HD3 H 1.690 0.020 2 487 45 45 LYS HE2 H 2.930 0.020 2 488 45 45 LYS HE3 H 2.930 0.020 2 489 45 45 LYS CA C 60.400 0.050 1 490 45 45 LYS CB C 32.600 0.050 1 491 45 45 LYS CG C 26.600 0.050 1 492 45 45 LYS CD C 30.100 0.050 1 493 45 45 LYS CE C 41.800 0.050 1 494 45 45 LYS N N 118.800 0.050 1 495 46 46 GLN H H 7.850 0.020 1 496 46 46 GLN HA H 4.220 0.020 1 497 46 46 GLN HB2 H 2.290 0.020 2 498 46 46 GLN HB3 H 2.200 0.020 2 499 46 46 GLN HG2 H 2.410 0.020 2 500 46 46 GLN HG3 H 2.610 0.020 2 501 46 46 GLN HE21 H 6.910 0.020 2 502 46 46 GLN HE22 H 7.350 0.020 2 503 46 46 GLN CA C 58.500 0.050 1 504 46 46 GLN CB C 27.400 0.050 1 505 46 46 GLN CG C 33.300 0.050 1 506 46 46 GLN N N 120.500 0.050 1 507 46 46 GLN NE2 N 111.000 0.050 1 508 47 47 GLY H H 8.210 0.020 1 509 47 47 GLY HA2 H 3.660 0.020 2 510 47 47 GLY HA3 H 4.480 0.020 2 511 47 47 GLY CA C 47.200 0.050 1 512 47 47 GLY N N 107.400 0.050 1 513 48 48 VAL H H 8.770 0.020 1 514 48 48 VAL HA H 3.690 0.020 1 515 48 48 VAL HB H 2.200 0.020 1 516 48 48 VAL HG1 H 0.980 0.020 2 517 48 48 VAL HG2 H 1.120 0.020 2 518 48 48 VAL CA C 67.400 0.050 1 519 48 48 VAL CB C 31.700 0.050 1 520 48 48 VAL CG1 C 21.200 0.050 1 521 48 48 VAL CG2 C 24.800 0.050 1 522 48 48 VAL N N 121.500 0.050 1 523 49 49 LYS H H 7.500 0.020 1 524 49 49 LYS HA H 3.990 0.020 1 525 49 49 LYS HB2 H 2.090 0.020 2 526 49 49 LYS HB3 H 2.000 0.020 2 527 49 49 LYS HG2 H 1.610 0.020 2 528 49 49 LYS HG3 H 1.390 0.020 2 529 49 49 LYS HD2 H 1.720 0.020 2 530 49 49 LYS HD3 H 1.720 0.020 2 531 49 49 LYS HE2 H 2.990 0.020 2 532 49 49 LYS HE3 H 2.990 0.020 2 533 49 49 LYS CA C 60.300 0.050 1 534 49 49 LYS CB C 32.500 0.050 1 535 49 49 LYS CG C 24.900 0.050 1 536 49 49 LYS CD C 29.600 0.050 1 537 49 49 LYS CE C 41.800 0.050 1 538 49 49 LYS N N 117.700 0.050 1 539 50 50 VAL H H 7.740 0.020 1 540 50 50 VAL HA H 4.080 0.020 1 541 50 50 VAL HB H 2.070 0.020 1 542 50 50 VAL HG1 H 0.970 0.020 2 543 50 50 VAL HG2 H 1.080 0.020 2 544 50 50 VAL CA C 65.100 0.050 1 545 50 50 VAL CB C 31.100 0.050 1 546 50 50 VAL CG1 C 23.200 0.050 1 547 50 50 VAL CG2 C 21.100 0.050 1 548 50 50 VAL N N 115.300 0.050 1 549 51 51 TYR H H 9.280 0.020 1 550 51 51 TYR HA H 4.200 0.020 1 551 51 51 TYR HB2 H 3.100 0.020 2 552 51 51 TYR HB3 H 2.830 0.020 2 553 51 51 TYR HD1 H 7.000 0.020 3 554 51 51 TYR HD2 H 7.000 0.020 3 555 51 51 TYR HE1 H 6.670 0.020 3 556 51 51 TYR HE2 H 6.670 0.020 3 557 51 51 TYR CA C 63.900 0.050 1 558 51 51 TYR CB C 38.200 0.050 1 559 51 51 TYR CD2 C 132.200 0.050 1 560 51 51 TYR CE2 C 118.600 0.050 1 561 51 51 TYR N N 123.500 0.050 1 562 52 52 LYS H H 8.780 0.020 1 563 52 52 LYS HA H 3.990 0.020 1 564 52 52 LYS HB2 H 1.890 0.020 2 565 52 52 LYS HB3 H 2.010 0.020 2 566 52 52 LYS HG2 H 1.450 0.020 2 567 52 52 LYS HG3 H 1.810 0.020 2 568 52 52 LYS HD2 H 1.670 0.020 2 569 52 52 LYS HD3 H 1.670 0.020 2 570 52 52 LYS HE2 H 2.930 0.020 2 571 52 52 LYS HE3 H 2.930 0.020 2 572 52 52 LYS CA C 60.500 0.050 1 573 52 52 LYS CB C 32.300 0.050 1 574 52 52 LYS CG C 26.900 0.050 1 575 52 52 LYS CD C 29.700 0.050 1 576 52 52 LYS CE C 42.100 0.050 1 577 52 52 LYS N N 118.900 0.050 1 578 53 53 GLU H H 7.380 0.020 1 579 53 53 GLU HA H 4.130 0.020 1 580 53 53 GLU HB2 H 2.180 0.020 2 581 53 53 GLU HB3 H 2.250 0.020 2 582 53 53 GLU HG2 H 2.300 0.020 2 583 53 53 GLU HG3 H 2.550 0.020 2 584 53 53 GLU CA C 58.900 0.050 1 585 53 53 GLU CB C 29.300 0.050 1 586 53 53 GLU CG C 35.400 0.050 1 587 53 53 GLU N N 119.300 0.050 1 588 54 54 ALA H H 8.290 0.020 1 589 54 54 ALA HA H 4.080 0.020 1 590 54 54 ALA HB H 1.550 0.020 1 591 54 54 ALA CA C 54.800 0.050 1 592 54 54 ALA CB C 18.200 0.050 1 593 54 54 ALA N N 121.800 0.050 1 594 55 55 ALA H H 8.920 0.020 1 595 55 55 ALA HA H 3.900 0.020 1 596 55 55 ALA HB H 1.550 0.020 1 597 55 55 ALA CA C 55.400 0.050 1 598 55 55 ALA CB C 17.600 0.050 1 599 55 55 ALA N N 121.300 0.050 1 600 56 56 GLU H H 7.480 0.020 1 601 56 56 GLU HA H 4.070 0.020 1 602 56 56 GLU HB2 H 2.180 0.020 2 603 56 56 GLU HB3 H 2.180 0.020 2 604 56 56 GLU HG2 H 2.500 0.020 2 605 56 56 GLU HG3 H 2.360 0.020 2 606 56 56 GLU CA C 58.300 0.050 1 607 56 56 GLU CB C 29.700 0.050 1 608 56 56 GLU CG C 35.800 0.050 1 609 56 56 GLU N N 115.300 0.050 1 610 57 57 LYS H H 7.350 0.020 1 611 57 57 LYS HA H 4.300 0.020 1 612 57 57 LYS HB2 H 1.750 0.020 2 613 57 57 LYS HB3 H 2.030 0.020 2 614 57 57 LYS HG2 H 1.600 0.020 2 615 57 57 LYS HG3 H 1.500 0.020 2 616 57 57 LYS HD2 H 1.660 0.020 2 617 57 57 LYS HD3 H 1.660 0.020 2 618 57 57 LYS HE2 H 2.980 0.020 2 619 57 57 LYS HE3 H 2.980 0.020 2 620 57 57 LYS CA C 55.800 0.050 1 621 57 57 LYS CB C 33.400 0.050 1 622 57 57 LYS CG C 25.400 0.050 1 623 57 57 LYS CD C 29.100 0.050 1 624 57 57 LYS CE C 41.800 0.050 1 625 57 57 LYS N N 115.500 0.050 1 626 58 58 ALA H H 7.400 0.020 1 627 58 58 ALA HA H 4.310 0.020 1 628 58 58 ALA HB H 1.390 0.020 1 629 58 58 ALA CA C 52.900 0.050 1 630 58 58 ALA CB C 18.000 0.050 1 631 58 58 ALA N N 123.400 0.050 1 632 59 59 ARG HA H 4.330 0.020 1 633 59 59 ARG HB2 H 1.840 0.020 2 634 59 59 ARG HB3 H 2.020 0.020 2 635 59 59 ARG HG2 H 1.800 0.020 2 636 59 59 ARG HG3 H 1.800 0.020 2 637 59 59 ARG HD2 H 3.260 0.020 2 638 59 59 ARG HD3 H 3.260 0.020 2 639 59 59 ARG CA C 56.300 0.050 1 640 59 59 ARG CB C 30.900 0.050 1 641 59 59 ARG CG C 27.100 0.050 1 642 59 59 ARG CD C 43.100 0.050 1 643 60 60 ASN HA H 5.110 0.020 1 644 60 60 ASN HB2 H 2.970 0.020 2 645 60 60 ASN HB3 H 2.970 0.020 2 646 60 60 ASN HD21 H 7.260 0.020 2 647 60 60 ASN HD22 H 7.870 0.020 2 648 60 60 ASN CA C 50.800 0.050 1 649 60 60 ASN CB C 39.500 0.050 1 650 60 60 ASN ND2 N 114.100 0.050 1 651 61 61 PRO HA H 4.260 0.020 1 652 61 61 PRO HB2 H 2.420 0.020 2 653 61 61 PRO HB3 H 2.030 0.020 2 654 61 61 PRO HG2 H 2.080 0.020 2 655 61 61 PRO HG3 H 2.210 0.020 2 656 61 61 PRO HD2 H 4.060 0.020 2 657 61 61 PRO HD3 H 3.970 0.020 2 658 61 61 PRO CA C 65.100 0.050 1 659 61 61 PRO CB C 32.200 0.050 1 660 61 61 PRO CG C 27.500 0.050 1 661 61 61 PRO CD C 51.300 0.050 1 662 62 62 GLU H H 8.400 0.020 1 663 62 62 GLU HA H 4.110 0.020 1 664 62 62 GLU HB2 H 2.150 0.020 2 665 62 62 GLU HB3 H 2.050 0.020 2 666 62 62 GLU HG2 H 2.350 0.020 2 667 62 62 GLU HG3 H 2.350 0.020 2 668 62 62 GLU CA C 59.700 0.050 1 669 62 62 GLU CB C 28.800 0.050 1 670 62 62 GLU CG C 36.700 0.050 1 671 62 62 GLU N N 118.500 0.050 1 672 63 63 LYS H H 7.800 0.020 1 673 63 63 LYS HA H 4.140 0.020 1 674 63 63 LYS HB2 H 1.990 0.020 2 675 63 63 LYS HB3 H 1.950 0.020 2 676 63 63 LYS HG2 H 1.550 0.020 2 677 63 63 LYS HG3 H 1.550 0.020 2 678 63 63 LYS HD2 H 1.800 0.020 2 679 63 63 LYS HD3 H 1.800 0.020 2 680 63 63 LYS HE2 H 2.970 0.020 2 681 63 63 LYS HE3 H 2.970 0.020 2 682 63 63 LYS CA C 57.900 0.050 1 683 63 63 LYS CB C 32.300 0.050 1 684 63 63 LYS CG C 25.000 0.050 1 685 63 63 LYS CD C 28.900 0.050 1 686 63 63 LYS CE C 41.800 0.050 1 687 63 63 LYS N N 119.500 0.050 1 688 64 64 ARG H H 7.920 0.020 1 689 64 64 ARG HA H 3.810 0.020 1 690 64 64 ARG HB2 H 1.870 0.020 2 691 64 64 ARG HB3 H 1.990 0.020 2 692 64 64 ARG HG2 H 1.770 0.020 2 693 64 64 ARG HG3 H 1.650 0.020 2 694 64 64 ARG HD2 H 3.260 0.020 2 695 64 64 ARG HD3 H 3.260 0.020 2 696 64 64 ARG CA C 59.400 0.050 1 697 64 64 ARG CB C 29.500 0.050 1 698 64 64 ARG CG C 27.700 0.050 1 699 64 64 ARG CD C 43.100 0.050 1 700 64 64 ARG N N 118.300 0.050 1 701 65 65 GLN H H 7.970 0.020 1 702 65 65 GLN HA H 4.140 0.020 1 703 65 65 GLN HB2 H 2.170 0.020 2 704 65 65 GLN HB3 H 2.220 0.020 2 705 65 65 GLN HG2 H 2.450 0.020 2 706 65 65 GLN HG3 H 2.560 0.020 2 707 65 65 GLN HE21 H 6.860 0.020 2 708 65 65 GLN HE22 H 7.410 0.020 2 709 65 65 GLN CA C 59.000 0.050 1 710 65 65 GLN CB C 28.300 0.050 1 711 65 65 GLN CG C 34.100 0.050 1 712 65 65 GLN N N 116.900 0.050 1 713 65 65 GLN NE2 N 111.100 0.050 1 714 66 66 VAL H H 7.460 0.020 1 715 66 66 VAL HA H 3.690 0.020 1 716 66 66 VAL HB H 2.250 0.020 1 717 66 66 VAL HG1 H 0.990 0.020 2 718 66 66 VAL HG2 H 1.150 0.020 2 719 66 66 VAL CA C 66.100 0.050 1 720 66 66 VAL CB C 32.000 0.050 1 721 66 66 VAL CG1 C 21.100 0.050 1 722 66 66 VAL CG2 C 22.800 0.050 1 723 66 66 VAL N N 119.900 0.050 1 724 67 67 ILE H H 7.730 0.020 1 725 67 67 ILE HA H 3.480 0.020 1 726 67 67 ILE HB H 1.910 0.020 1 727 67 67 ILE HG12 H 1.120 0.020 2 728 67 67 ILE HG13 H 1.820 0.020 2 729 67 67 ILE HG2 H 1.080 0.020 1 730 67 67 ILE HD1 H 0.830 0.020 1 731 67 67 ILE CA C 65.100 0.050 1 732 67 67 ILE CB C 37.700 0.050 1 733 67 67 ILE CG1 C 29.500 0.050 1 734 67 67 ILE CG2 C 18.300 0.050 1 735 67 67 ILE CD1 C 13.100 0.050 1 736 67 67 ILE N N 119.700 0.050 1 737 68 68 ASP H H 8.570 0.020 1 738 68 68 ASP HA H 4.340 0.020 1 739 68 68 ASP HB2 H 2.740 0.020 2 740 68 68 ASP HB3 H 2.590 0.020 2 741 68 68 ASP CA C 57.800 0.050 1 742 68 68 ASP CB C 40.300 0.050 1 743 68 68 ASP N N 119.600 0.050 1 744 69 69 LYS H H 7.510 0.020 1 745 69 69 LYS HA H 4.000 0.020 1 746 69 69 LYS HB2 H 1.940 0.020 2 747 69 69 LYS HB3 H 1.940 0.020 2 748 69 69 LYS HG2 H 1.470 0.020 2 749 69 69 LYS HG3 H 1.470 0.020 2 750 69 69 LYS HD2 H 1.650 0.020 2 751 69 69 LYS HD3 H 1.650 0.020 2 752 69 69 LYS HE2 H 2.980 0.020 2 753 69 69 LYS HE3 H 2.980 0.020 2 754 69 69 LYS CA C 58.800 0.050 1 755 69 69 LYS CB C 31.800 0.050 1 756 69 69 LYS CG C 24.900 0.050 1 757 69 69 LYS CD C 28.800 0.050 1 758 69 69 LYS CE C 41.800 0.050 1 759 69 69 LYS N N 119.900 0.050 1 760 70 70 ILE H H 7.720 0.020 1 761 70 70 ILE HA H 2.920 0.020 1 762 70 70 ILE HB H 1.200 0.020 1 763 70 70 ILE HG12 H 1.570 0.020 2 764 70 70 ILE HG13 H 0.450 0.020 2 765 70 70 ILE HG2 H -0.530 0.020 1 766 70 70 ILE HD1 H 0.700 0.020 1 767 70 70 ILE CA C 66.000 0.050 1 768 70 70 ILE CB C 37.500 0.050 1 769 70 70 ILE CG1 C 28.900 0.050 1 770 70 70 ILE CG2 C 14.600 0.050 1 771 70 70 ILE CD1 C 13.900 0.050 1 772 70 70 ILE N N 122.000 0.050 1 773 71 71 LEU H H 8.620 0.020 1 774 71 71 LEU HA H 3.540 0.020 1 775 71 71 LEU HB2 H 1.530 0.020 2 776 71 71 LEU HB3 H 1.860 0.020 2 777 71 71 LEU HG H 1.470 0.020 1 778 71 71 LEU HD1 H 0.910 0.020 2 779 71 71 LEU HD2 H 1.000 0.020 2 780 71 71 LEU CA C 58.700 0.050 1 781 71 71 LEU CB C 42.100 0.050 1 782 71 71 LEU CG C 27.700 0.050 1 783 71 71 LEU CD1 C 25.800 0.050 1 784 71 71 LEU CD2 C 26.000 0.050 1 785 71 71 LEU N N 119.800 0.050 1 786 72 72 GLU H H 7.460 0.020 1 787 72 72 GLU HA H 4.000 0.020 1 788 72 72 GLU HB2 H 2.080 0.020 2 789 72 72 GLU HB3 H 2.160 0.020 2 790 72 72 GLU HG2 H 2.350 0.020 2 791 72 72 GLU HG3 H 2.450 0.020 2 792 72 72 GLU CA C 58.900 0.050 1 793 72 72 GLU CB C 29.200 0.050 1 794 72 72 GLU CG C 35.700 0.050 1 795 72 72 GLU N N 117.000 0.050 1 796 73 73 ASP H H 7.510 0.020 1 797 73 73 ASP HA H 4.230 0.020 1 798 73 73 ASP HB2 H 3.120 0.020 2 799 73 73 ASP HB3 H 2.710 0.020 2 800 73 73 ASP CA C 56.900 0.050 1 801 73 73 ASP CB C 39.500 0.050 1 802 73 73 ASP N N 121.400 0.050 1 803 74 74 GLU H H 8.620 0.020 1 804 74 74 GLU HA H 4.730 0.020 1 805 74 74 GLU HB2 H 2.390 0.020 2 806 74 74 GLU HB3 H 1.810 0.020 2 807 74 74 GLU HG2 H 2.330 0.020 2 808 74 74 GLU HG3 H 2.960 0.020 2 809 74 74 GLU CA C 57.700 0.050 1 810 74 74 GLU CB C 27.800 0.050 1 811 74 74 GLU CG C 33.100 0.050 1 812 74 74 GLU N N 118.600 0.050 1 813 75 75 GLU H H 8.290 0.020 1 814 75 75 GLU HA H 3.990 0.020 1 815 75 75 GLU HB2 H 2.050 0.020 2 816 75 75 GLU HB3 H 2.170 0.020 2 817 75 75 GLU HG2 H 2.500 0.020 2 818 75 75 GLU HG3 H 2.220 0.020 2 819 75 75 GLU CA C 59.500 0.050 1 820 75 75 GLU CB C 29.200 0.050 1 821 75 75 GLU CG C 36.200 0.050 1 822 75 75 GLU N N 116.900 0.050 1 823 76 76 LYS H H 7.430 0.020 1 824 76 76 LYS HA H 4.010 0.020 1 825 76 76 LYS HB2 H 1.850 0.020 2 826 76 76 LYS HB3 H 1.670 0.020 2 827 76 76 LYS HG2 H 1.540 0.020 2 828 76 76 LYS HG3 H 1.310 0.020 2 829 76 76 LYS HD2 H 1.630 0.020 2 830 76 76 LYS HD3 H 1.630 0.020 2 831 76 76 LYS HE2 H 2.880 0.020 2 832 76 76 LYS HE3 H 2.880 0.020 2 833 76 76 LYS CA C 59.400 0.050 1 834 76 76 LYS CB C 31.400 0.050 1 835 76 76 LYS CG C 24.900 0.050 1 836 76 76 LYS CD C 29.200 0.050 1 837 76 76 LYS CE C 42.200 0.050 1 838 76 76 LYS N N 120.600 0.050 1 839 77 77 HIS H H 8.190 0.020 1 840 77 77 HIS HA H 4.720 0.020 1 841 77 77 HIS HB2 H 3.690 0.020 2 842 77 77 HIS HB3 H 2.810 0.020 2 843 77 77 HIS HD2 H 6.710 0.020 1 844 77 77 HIS HE1 H 8.410 0.020 1 845 77 77 HIS CA C 57.800 0.050 1 846 77 77 HIS CB C 30.700 0.050 1 847 77 77 HIS CD2 C 117.200 0.050 1 848 77 77 HIS CE1 C 141.100 0.050 1 849 77 77 HIS N N 120.300 0.050 1 850 78 78 ILE H H 8.570 0.020 1 851 78 78 ILE HA H 3.580 0.020 1 852 78 78 ILE HB H 2.040 0.020 1 853 78 78 ILE HG12 H 2.060 0.020 2 854 78 78 ILE HG13 H 0.940 0.020 2 855 78 78 ILE HG2 H 1.010 0.020 1 856 78 78 ILE HD1 H 0.910 0.020 1 857 78 78 ILE CA C 67.100 0.050 1 858 78 78 ILE CB C 38.600 0.050 1 859 78 78 ILE CG1 C 32.100 0.050 1 860 78 78 ILE CG2 C 17.600 0.050 1 861 78 78 ILE CD1 C 14.700 0.050 1 862 78 78 ILE N N 119.500 0.050 1 863 79 79 GLU H H 8.040 0.020 1 864 79 79 GLU HA H 3.990 0.020 1 865 79 79 GLU HB2 H 2.190 0.020 2 866 79 79 GLU HB3 H 2.190 0.020 2 867 79 79 GLU HG2 H 2.430 0.020 2 868 79 79 GLU HG3 H 2.430 0.020 2 869 79 79 GLU CA C 59.500 0.050 1 870 79 79 GLU CB C 29.400 0.050 1 871 79 79 GLU CG C 35.900 0.050 1 872 79 79 GLU N N 118.100 0.050 1 873 80 80 TRP H H 8.710 0.020 1 874 80 80 TRP HA H 4.350 0.020 1 875 80 80 TRP HB2 H 3.440 0.020 2 876 80 80 TRP HB3 H 3.360 0.020 2 877 80 80 TRP HD1 H 6.640 0.020 1 878 80 80 TRP HE1 H 9.970 0.020 1 879 80 80 TRP HE3 H 7.140 0.020 1 880 80 80 TRP HZ2 H 7.340 0.020 1 881 80 80 TRP HZ3 H 6.920 0.020 1 882 80 80 TRP HH2 H 7.020 0.020 1 883 80 80 TRP CA C 60.800 0.050 1 884 80 80 TRP CB C 29.500 0.050 1 885 80 80 TRP CD1 C 126.600 0.050 1 886 80 80 TRP CE3 C 120.700 0.050 1 887 80 80 TRP CZ2 C 114.300 0.050 1 888 80 80 TRP CZ3 C 121.600 0.050 1 889 80 80 TRP CH2 C 123.900 0.050 1 890 80 80 TRP N N 119.300 0.050 1 891 80 80 TRP NE1 N 128.500 0.050 1 892 81 81 HIS H H 8.350 0.020 1 893 81 81 HIS HA H 4.190 0.020 1 894 81 81 HIS HB2 H 3.330 0.020 2 895 81 81 HIS HB3 H 3.230 0.020 2 896 81 81 HIS HD2 H 8.030 0.020 1 897 81 81 HIS HE1 H 8.260 0.020 1 898 81 81 HIS CA C 59.900 0.050 1 899 81 81 HIS CB C 28.500 0.050 1 900 81 81 HIS CD2 C 128.000 0.050 1 901 81 81 HIS CE1 C 140.500 0.050 1 902 81 81 HIS N N 115.200 0.050 1 903 82 82 LYS H H 8.690 0.020 1 904 82 82 LYS HA H 4.140 0.020 1 905 82 82 LYS HB2 H 1.920 0.020 2 906 82 82 LYS HB3 H 1.920 0.020 2 907 82 82 LYS HG2 H 1.740 0.020 2 908 82 82 LYS HG3 H 1.550 0.020 2 909 82 82 LYS HD2 H 1.710 0.020 2 910 82 82 LYS HD3 H 1.710 0.020 2 911 82 82 LYS HE2 H 2.970 0.020 2 912 82 82 LYS HE3 H 2.970 0.020 2 913 82 82 LYS CA C 59.300 0.050 1 914 82 82 LYS CB C 32.500 0.050 1 915 82 82 LYS CG C 25.300 0.050 1 916 82 82 LYS CD C 29.700 0.050 1 917 82 82 LYS CE C 41.800 0.050 1 918 82 82 LYS N N 121.000 0.050 1 919 83 83 ALA H H 7.310 0.020 1 920 83 83 ALA HA H 4.270 0.020 1 921 83 83 ALA HB H 1.330 0.020 1 922 83 83 ALA CA C 52.900 0.050 1 923 83 83 ALA CB C 18.700 0.050 1 924 83 83 ALA N N 121.600 0.050 1 925 84 84 ALA H H 7.650 0.020 1 926 84 84 ALA HA H 3.890 0.020 1 927 84 84 ALA HB H 1.080 0.020 1 928 84 84 ALA CA C 53.100 0.050 1 929 84 84 ALA CB C 18.200 0.050 1 930 84 84 ALA N N 121.800 0.050 1 931 85 85 SER H H 7.890 0.020 1 932 85 85 SER HA H 4.320 0.020 1 933 85 85 SER HB2 H 3.810 0.020 2 934 85 85 SER HB3 H 3.850 0.020 2 935 85 85 SER CA C 58.900 0.050 1 936 85 85 SER CB C 63.500 0.050 1 937 85 85 SER N N 114.000 0.050 1 938 86 86 LYS H H 7.980 0.020 1 939 86 86 LYS HA H 4.280 0.020 1 940 86 86 LYS HB2 H 1.840 0.020 2 941 86 86 LYS HB3 H 1.720 0.020 2 942 86 86 LYS HG2 H 1.370 0.020 2 943 86 86 LYS HG3 H 1.570 0.020 2 944 86 86 LYS HD2 H 1.720 0.020 2 945 86 86 LYS HD3 H 1.610 0.020 2 946 86 86 LYS HE2 H 3.010 0.020 2 947 86 86 LYS HE3 H 3.010 0.020 2 948 86 86 LYS CA C 56.400 0.050 1 949 86 86 LYS CB C 32.700 0.050 1 950 86 86 LYS CG C 25.000 0.050 1 951 86 86 LYS CD C 28.800 0.050 1 952 86 86 LYS CE C 41.800 0.050 1 953 86 86 LYS N N 121.700 0.050 1 954 87 87 GLN H H 8.150 0.020 1 955 87 87 GLN HA H 4.280 0.020 1 956 87 87 GLN HB2 H 2.040 0.020 2 957 87 87 GLN HB3 H 1.890 0.020 2 958 87 87 GLN HG2 H 2.170 0.020 2 959 87 87 GLN HG3 H 2.230 0.020 2 960 87 87 GLN HE21 H 6.650 0.020 2 961 87 87 GLN HE22 H 7.300 0.020 2 962 87 87 GLN CA C 55.800 0.050 1 963 87 87 GLN CB C 29.400 0.050 1 964 87 87 GLN CG C 33.600 0.050 1 965 87 87 GLN N N 120.200 0.050 1 966 87 87 GLN NE2 N 111.600 0.050 1 967 88 88 GLY H H 8.320 0.020 1 968 88 88 GLY HA2 H 3.950 0.020 2 969 88 88 GLY HA3 H 3.950 0.020 2 970 88 88 GLY CA C 45.500 0.050 1 971 88 88 GLY N N 109.100 0.050 1 972 89 89 ASN H H 8.130 0.020 1 973 89 89 ASN HA H 4.810 0.020 1 974 89 89 ASN HB2 H 2.920 0.020 2 975 89 89 ASN HB3 H 2.920 0.020 2 976 89 89 ASN HD21 H 6.960 0.020 2 977 89 89 ASN HD22 H 7.600 0.020 2 978 89 89 ASN CA C 52.500 0.050 1 979 89 89 ASN CB C 39.300 0.050 1 980 89 89 ASN N N 118.000 0.050 1 981 89 89 ASN ND2 N 112.400 0.050 1 982 90 90 ALA H H 8.840 0.020 1 983 90 90 ALA HA H 4.140 0.020 1 984 90 90 ALA HB H 1.530 0.020 1 985 90 90 ALA CA C 55.200 0.050 1 986 90 90 ALA CB C 18.900 0.050 1 987 90 90 ALA N N 125.200 0.050 1 988 91 91 GLU H H 8.470 0.020 1 989 91 91 GLU HA H 4.140 0.020 1 990 91 91 GLU HB2 H 2.110 0.020 2 991 91 91 GLU HB3 H 2.110 0.020 2 992 91 91 GLU HG2 H 2.360 0.020 2 993 91 91 GLU HG3 H 2.360 0.020 2 994 91 91 GLU CA C 59.200 0.050 1 995 91 91 GLU CB C 29.200 0.050 1 996 91 91 GLU CG C 36.400 0.050 1 997 91 91 GLU N N 118.300 0.050 1 998 92 92 GLN H H 8.180 0.020 1 999 92 92 GLN HA H 4.250 0.020 1 1000 92 92 GLN HB2 H 2.150 0.020 2 1001 92 92 GLN HB3 H 2.150 0.020 2 1002 92 92 GLN HG2 H 2.390 0.020 2 1003 92 92 GLN HG3 H 2.390 0.020 2 1004 92 92 GLN HE21 H 6.820 0.020 2 1005 92 92 GLN HE22 H 7.400 0.020 2 1006 92 92 GLN CA C 57.800 0.050 1 1007 92 92 GLN CB C 28.500 0.050 1 1008 92 92 GLN CG C 34.000 0.050 1 1009 92 92 GLN N N 119.500 0.050 1 1010 92 92 GLN NE2 N 111.300 0.050 1 1011 93 93 PHE H H 8.210 0.020 1 1012 93 93 PHE HA H 4.490 0.020 1 1013 93 93 PHE HB2 H 3.310 0.020 2 1014 93 93 PHE HB3 H 3.140 0.020 2 1015 93 93 PHE HD1 H 7.370 0.020 3 1016 93 93 PHE HD2 H 7.370 0.020 3 1017 93 93 PHE HE1 H 7.320 0.020 3 1018 93 93 PHE HE2 H 7.320 0.020 3 1019 93 93 PHE HZ H 7.260 0.020 1 1020 93 93 PHE CA C 60.200 0.050 1 1021 93 93 PHE CB C 39.000 0.050 1 1022 93 93 PHE CD2 C 131.500 0.050 1 1023 93 93 PHE CE2 C 131.300 0.050 1 1024 93 93 PHE CZ C 129.600 0.050 1 1025 93 93 PHE N N 119.800 0.050 1 1026 94 94 ALA H H 8.380 0.020 1 1027 94 94 ALA HA H 3.850 0.020 1 1028 94 94 ALA HB H 1.450 0.020 1 1029 94 94 ALA CA C 55.100 0.050 1 1030 94 94 ALA CB C 18.000 0.050 1 1031 94 94 ALA N N 119.100 0.050 1 1032 95 95 SER H H 7.760 0.020 1 1033 95 95 SER HA H 4.260 0.020 1 1034 95 95 SER HB2 H 4.020 0.020 2 1035 95 95 SER HB3 H 4.020 0.020 2 1036 95 95 SER CA C 61.300 0.050 1 1037 95 95 SER CB C 62.900 0.050 1 1038 95 95 SER N N 112.500 0.050 1 1039 96 96 LEU H H 7.830 0.020 1 1040 96 96 LEU HA H 4.190 0.020 1 1041 96 96 LEU HB2 H 1.670 0.020 2 1042 96 96 LEU HB3 H 1.870 0.020 2 1043 96 96 LEU HG H 1.680 0.020 1 1044 96 96 LEU HD1 H 0.640 0.020 2 1045 96 96 LEU HD2 H 0.680 0.020 2 1046 96 96 LEU CA C 57.400 0.050 1 1047 96 96 LEU CB C 41.600 0.050 1 1048 96 96 LEU CG C 26.700 0.050 1 1049 96 96 LEU CD1 C 22.900 0.050 1 1050 96 96 LEU CD2 C 25.100 0.050 1 1051 96 96 LEU N N 123.700 0.050 1 1052 97 97 VAL H H 8.190 0.020 1 1053 97 97 VAL HA H 4.320 0.020 1 1054 97 97 VAL HB H 2.020 0.020 1 1055 97 97 VAL HG1 H 0.860 0.020 2 1056 97 97 VAL HG2 H 0.720 0.020 2 1057 97 97 VAL CA C 65.500 0.050 1 1058 97 97 VAL CB C 31.200 0.050 1 1059 97 97 VAL CG1 C 22.200 0.050 1 1060 97 97 VAL CG2 C 22.800 0.050 1 1061 97 97 VAL N N 121.800 0.050 1 1062 98 98 GLN H H 8.220 0.020 1 1063 98 98 GLN HA H 3.970 0.020 1 1064 98 98 GLN HB2 H 2.160 0.020 2 1065 98 98 GLN HB3 H 2.160 0.020 2 1066 98 98 GLN HG2 H 2.380 0.020 2 1067 98 98 GLN HG3 H 2.460 0.020 2 1068 98 98 GLN HE21 H 6.860 0.020 2 1069 98 98 GLN HE22 H 7.380 0.020 2 1070 98 98 GLN CA C 59.100 0.050 1 1071 98 98 GLN CB C 28.100 0.050 1 1072 98 98 GLN CG C 34.000 0.050 1 1073 98 98 GLN N N 119.300 0.050 1 1074 98 98 GLN NE2 N 111.100 0.050 1 1075 99 99 GLN H H 7.820 0.020 1 1076 99 99 GLN HA H 4.080 0.020 1 1077 99 99 GLN HB2 H 2.200 0.020 2 1078 99 99 GLN HB3 H 2.200 0.020 2 1079 99 99 GLN HG2 H 2.430 0.020 2 1080 99 99 GLN HG3 H 2.560 0.020 2 1081 99 99 GLN HE21 H 6.870 0.020 2 1082 99 99 GLN HE22 H 7.400 0.020 2 1083 99 99 GLN CA C 59.200 0.050 1 1084 99 99 GLN CB C 28.400 0.050 1 1085 99 99 GLN CG C 34.200 0.050 1 1086 99 99 GLN N N 118.600 0.050 1 1087 99 99 GLN NE2 N 111.300 0.050 1 1088 100 100 HIS H H 8.380 0.020 1 1089 100 100 HIS HA H 4.410 0.020 1 1090 100 100 HIS HB2 H 3.310 0.020 2 1091 100 100 HIS HB3 H 3.390 0.020 2 1092 100 100 HIS HD1 H 11.660 0.020 1 1093 100 100 HIS HD2 H 7.040 0.020 1 1094 100 100 HIS HE1 H 7.240 0.020 1 1095 100 100 HIS CA C 57.600 0.050 1 1096 100 100 HIS CB C 31.900 0.050 1 1097 100 100 HIS CD2 C 117.800 0.050 1 1098 100 100 HIS CE1 C 136.200 0.050 1 1099 100 100 HIS N N 124.100 0.050 1 1100 100 100 HIS ND1 N 120.500 0.050 1 1101 101 101 LEU H H 9.210 0.020 1 1102 101 101 LEU HA H 3.800 0.020 1 1103 101 101 LEU HB2 H 1.460 0.020 2 1104 101 101 LEU HB3 H 1.920 0.020 2 1105 101 101 LEU HG H 1.470 0.020 1 1106 101 101 LEU HD1 H 0.880 0.020 2 1107 101 101 LEU HD2 H 0.840 0.020 2 1108 101 101 LEU CA C 59.000 0.050 1 1109 101 101 LEU CB C 41.700 0.050 1 1110 101 101 LEU CG C 27.500 0.050 1 1111 101 101 LEU CD1 C 25.300 0.050 1 1112 101 101 LEU CD2 C 26.600 0.050 1 1113 101 101 LEU N N 122.300 0.050 1 1114 102 102 GLN H H 8.170 0.020 1 1115 102 102 GLN HA H 4.100 0.020 1 1116 102 102 GLN HB2 H 2.200 0.020 2 1117 102 102 GLN HB3 H 2.100 0.020 2 1118 102 102 GLN HG2 H 2.600 0.020 2 1119 102 102 GLN HG3 H 2.420 0.020 2 1120 102 102 GLN HE21 H 6.870 0.020 2 1121 102 102 GLN HE22 H 7.440 0.020 2 1122 102 102 GLN CA C 58.900 0.050 1 1123 102 102 GLN CB C 28.400 0.050 1 1124 102 102 GLN CG C 34.300 0.050 1 1125 102 102 GLN N N 116.800 0.050 1 1126 102 102 GLN NE2 N 111.100 0.050 1 1127 103 103 ASP H H 7.890 0.020 1 1128 103 103 ASP HA H 4.390 0.020 1 1129 103 103 ASP HB2 H 2.940 0.020 2 1130 103 103 ASP HB3 H 2.990 0.020 2 1131 103 103 ASP CA C 57.900 0.050 1 1132 103 103 ASP CB C 40.500 0.050 1 1133 103 103 ASP N N 119.700 0.050 1 1134 104 104 GLU H H 7.850 0.020 1 1135 104 104 GLU HA H 4.110 0.020 1 1136 104 104 GLU HB2 H 1.770 0.020 2 1137 104 104 GLU HB3 H 2.290 0.020 2 1138 104 104 GLU HG2 H 2.780 0.020 2 1139 104 104 GLU HG3 H 2.490 0.020 2 1140 104 104 GLU CA C 57.700 0.050 1 1141 104 104 GLU CB C 28.100 0.050 1 1142 104 104 GLU CG C 33.900 0.050 1 1143 104 104 GLU N N 114.100 0.050 1 1144 105 105 GLN H H 8.130 0.020 1 1145 105 105 GLN HA H 3.940 0.020 1 1146 105 105 GLN HB2 H 2.250 0.020 2 1147 105 105 GLN HB3 H 2.020 0.020 2 1148 105 105 GLN HG2 H 2.530 0.020 2 1149 105 105 GLN HG3 H 2.330 0.020 2 1150 105 105 GLN HE21 H 6.750 0.020 2 1151 105 105 GLN HE22 H 7.270 0.020 2 1152 105 105 GLN CA C 59.100 0.050 1 1153 105 105 GLN CB C 27.800 0.050 1 1154 105 105 GLN CG C 34.400 0.050 1 1155 105 105 GLN N N 115.300 0.050 1 1156 105 105 GLN NE2 N 109.800 0.050 1 1157 106 106 ARG H H 7.830 0.020 1 1158 106 106 ARG HA H 4.160 0.020 1 1159 106 106 ARG HB2 H 2.190 0.020 2 1160 106 106 ARG HB3 H 2.190 0.020 2 1161 106 106 ARG HG2 H 1.770 0.020 2 1162 106 106 ARG HG3 H 1.910 0.020 2 1163 106 106 ARG HD2 H 3.330 0.020 2 1164 106 106 ARG HD3 H 3.370 0.020 2 1165 106 106 ARG CA C 59.300 0.050 1 1166 106 106 ARG CB C 29.300 0.050 1 1167 106 106 ARG CG C 27.700 0.050 1 1168 106 106 ARG CD C 43.700 0.050 1 1169 106 106 ARG N N 121.600 0.050 1 1170 107 107 HIS H H 8.170 0.020 1 1171 107 107 HIS HA H 4.410 0.020 1 1172 107 107 HIS HB2 H 3.690 0.020 2 1173 107 107 HIS HB3 H 3.330 0.020 2 1174 107 107 HIS HD2 H 6.740 0.020 1 1175 107 107 HIS HE1 H 7.430 0.020 1 1176 107 107 HIS CA C 58.100 0.050 1 1177 107 107 HIS CB C 30.500 0.050 1 1178 107 107 HIS CD2 C 126.000 0.050 1 1179 107 107 HIS CE1 C 145.800 0.050 1 1180 107 107 HIS N N 122.000 0.050 1 1181 108 108 VAL H H 7.850 0.020 1 1182 108 108 VAL HA H 3.470 0.020 1 1183 108 108 VAL HB H 2.220 0.020 1 1184 108 108 VAL HG1 H 0.900 0.020 2 1185 108 108 VAL HG2 H 1.060 0.020 2 1186 108 108 VAL CA C 67.200 0.050 1 1187 108 108 VAL CB C 31.700 0.050 1 1188 108 108 VAL CG1 C 21.100 0.050 1 1189 108 108 VAL CG2 C 23.800 0.050 1 1190 108 108 VAL N N 116.600 0.050 1 1191 109 109 GLU H H 7.690 0.020 1 1192 109 109 GLU HA H 4.070 0.020 1 1193 109 109 GLU HB2 H 2.250 0.020 2 1194 109 109 GLU HB3 H 2.170 0.020 2 1195 109 109 GLU HG2 H 2.500 0.020 2 1196 109 109 GLU HG3 H 2.390 0.020 2 1197 109 109 GLU CA C 58.900 0.050 1 1198 109 109 GLU CB C 29.400 0.050 1 1199 109 109 GLU CG C 35.800 0.050 1 1200 109 109 GLU N N 117.000 0.050 1 1201 110 110 GLU H H 8.370 0.020 1 1202 110 110 GLU HA H 4.150 0.020 1 1203 110 110 GLU HB2 H 2.260 0.020 2 1204 110 110 GLU HB3 H 2.120 0.020 2 1205 110 110 GLU HG2 H 2.330 0.020 2 1206 110 110 GLU HG3 H 2.490 0.020 2 1207 110 110 GLU CA C 58.800 0.050 1 1208 110 110 GLU CB C 29.500 0.050 1 1209 110 110 GLU CG C 35.900 0.050 1 1210 110 110 GLU N N 117.900 0.050 1 1211 111 111 ILE H H 8.350 0.020 1 1212 111 111 ILE HA H 4.030 0.020 1 1213 111 111 ILE HB H 2.110 0.020 1 1214 111 111 ILE HG12 H 1.720 0.020 2 1215 111 111 ILE HG13 H 1.640 0.020 2 1216 111 111 ILE HG2 H 1.040 0.020 1 1217 111 111 ILE HD1 H 0.900 0.020 1 1218 111 111 ILE CA C 63.000 0.050 1 1219 111 111 ILE CB C 37.600 0.050 1 1220 111 111 ILE CG1 C 27.100 0.050 1 1221 111 111 ILE CG2 C 18.700 0.050 1 1222 111 111 ILE CD1 C 13.000 0.050 1 1223 111 111 ILE N N 117.300 0.050 1 1224 112 112 GLU H H 8.070 0.020 1 1225 112 112 GLU HA H 4.150 0.020 1 1226 112 112 GLU HB2 H 2.150 0.020 2 1227 112 112 GLU HB3 H 2.070 0.020 2 1228 112 112 GLU HG2 H 2.230 0.020 2 1229 112 112 GLU HG3 H 2.530 0.020 2 1230 112 112 GLU CA C 57.800 0.050 1 1231 112 112 GLU CB C 30.200 0.050 1 1232 112 112 GLU CG C 37.000 0.050 1 1233 112 112 GLU N N 118.500 0.050 1 1234 113 113 LYS H H 7.450 0.020 1 1235 113 113 LYS HA H 4.190 0.020 1 1236 113 113 LYS HB2 H 1.940 0.020 2 1237 113 113 LYS HB3 H 1.940 0.020 2 1238 113 113 LYS HG2 H 1.670 0.020 2 1239 113 113 LYS HG3 H 1.520 0.020 2 1240 113 113 LYS HD2 H 1.680 0.020 2 1241 113 113 LYS HD3 H 1.680 0.020 2 1242 113 113 LYS HE2 H 2.990 0.020 2 1243 113 113 LYS HE3 H 2.990 0.020 2 1244 113 113 LYS CA C 57.600 0.050 1 1245 113 113 LYS CB C 33.000 0.050 1 1246 113 113 LYS CG C 25.000 0.050 1 1247 113 113 LYS CD C 28.800 0.050 1 1248 113 113 LYS CE C 41.800 0.050 1 1249 113 113 LYS N N 119.300 0.050 1 1250 114 114 LYS H H 8.260 0.020 1 1251 114 114 LYS HA H 4.410 0.020 1 1252 114 114 LYS HB2 H 1.950 0.020 2 1253 114 114 LYS HB3 H 1.840 0.020 2 1254 114 114 LYS HG2 H 1.530 0.020 2 1255 114 114 LYS HG3 H 1.530 0.020 2 1256 114 114 LYS HD2 H 1.700 0.020 2 1257 114 114 LYS HD3 H 1.700 0.020 2 1258 114 114 LYS HE2 H 2.980 0.020 2 1259 114 114 LYS HE3 H 2.980 0.020 2 1260 114 114 LYS CA C 55.900 0.050 1 1261 114 114 LYS CB C 32.800 0.050 1 1262 114 114 LYS CG C 24.800 0.050 1 1263 114 114 LYS CD C 28.800 0.050 1 1264 114 114 LYS CE C 41.800 0.050 1 1265 114 114 LYS N N 121.900 0.050 1 1266 115 115 ASN H H 7.920 0.020 1 1267 115 115 ASN HA H 4.490 0.020 1 1268 115 115 ASN HB2 H 2.720 0.020 2 1269 115 115 ASN HB3 H 2.810 0.020 2 1270 115 115 ASN HD21 H 6.860 0.020 2 1271 115 115 ASN HD22 H 7.580 0.020 2 1272 115 115 ASN CA C 54.700 0.050 1 1273 115 115 ASN CB C 40.500 0.050 1 1274 115 115 ASN N N 124.300 0.050 1 1275 115 115 ASN ND2 N 112.800 0.050 1 stop_ save_