data_17749 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Diiron protein in presence of 2 eq Zn2+, Northeast Structural Genomics Consortium Target OR21 ; _BMRB_accession_number 17749 _BMRB_flat_file_name bmr17749.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 Wu Yibing . . 2 Pires Marcos . . 3 Mills Jeffrey . . 4 Reig Amanda . . 5 Szyperski Thomas . . 6 DeGrado William . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 749 "13C chemical shifts" 407 "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 NMR structure of Diiron protein in presence of 2 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 Wu Yibing . . 2 Pires Marcos . . 3 Mills Jeffrey . . 4 Reig Amanda . . 5 Szyperski Thomas . . 6 DeGrado William . . 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 entity _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_1 $ZIN 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_2 $ZIN 'Zinc ion 1' $ZN 'Zinc ion 2' $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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _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 17751 Diiron 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 $entity_1 . 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 $entity_1 '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 $entity_1 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 $entity_1 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure solution' 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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_(4,3)D_HCCH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D HCCH' _Sample_label $sample_1 save_ save_15N,13C-simNOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N,13C-simNOESY _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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 HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D CCH-TOCSY' '(4,3)D HCCH' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 2.090 0.020 1 2 1 1 MET CE C 16.900 0.050 1 3 2 2 ASP HA H 4.610 0.020 1 4 2 2 ASP HB2 H 2.800 0.020 2 5 2 2 ASP HB3 H 2.670 0.020 2 6 2 2 ASP CA C 54.900 0.050 1 7 2 2 ASP CB C 41.200 0.050 1 8 3 3 GLU HA H 4.110 0.020 1 9 3 3 GLU HB2 H 1.990 0.020 2 10 3 3 GLU HB3 H 2.000 0.020 2 11 3 3 GLU HG2 H 2.310 0.020 2 12 3 3 GLU HG3 H 2.310 0.020 2 13 3 3 GLU CA C 59.400 0.050 1 14 3 3 GLU CB C 29.500 0.050 1 15 3 3 GLU CG C 36.000 0.050 1 16 4 4 LEU H H 8.360 0.020 1 17 4 4 LEU HA H 4.340 0.020 1 18 4 4 LEU HB2 H 1.830 0.020 2 19 4 4 LEU HB3 H 1.670 0.020 2 20 4 4 LEU HG H 1.670 0.020 1 21 4 4 LEU HD1 H 0.840 0.020 2 22 4 4 LEU HD2 H 0.960 0.020 2 23 4 4 LEU CA C 55.700 0.050 1 24 4 4 LEU CB C 41.200 0.050 1 25 4 4 LEU CG C 27.200 0.050 1 26 4 4 LEU CD1 C 23.300 0.050 1 27 4 4 LEU CD2 C 25.700 0.050 1 28 4 4 LEU N N 118.000 0.050 1 29 5 5 ARG H H 7.690 0.020 1 30 5 5 ARG HA H 3.940 0.020 1 31 5 5 ARG HB2 H 1.970 0.020 2 32 5 5 ARG HB3 H 1.910 0.020 2 33 5 5 ARG HG2 H 1.640 0.020 2 34 5 5 ARG HG3 H 1.740 0.020 2 35 5 5 ARG HD2 H 3.230 0.020 2 36 5 5 ARG HD3 H 3.230 0.020 2 37 5 5 ARG CA C 59.500 0.050 1 38 5 5 ARG CB C 29.700 0.050 1 39 5 5 ARG CG C 27.200 0.050 1 40 5 5 ARG CD C 43.000 0.050 1 41 5 5 ARG N N 119.800 0.050 1 42 6 6 GLU H H 8.310 0.020 1 43 6 6 GLU HA H 4.100 0.020 1 44 6 6 GLU HB2 H 2.090 0.020 2 45 6 6 GLU HB3 H 2.020 0.020 2 46 6 6 GLU HG2 H 2.310 0.020 2 47 6 6 GLU HG3 H 2.310 0.020 2 48 6 6 GLU CA C 58.800 0.050 1 49 6 6 GLU CB C 28.800 0.050 1 50 6 6 GLU CG C 36.000 0.050 1 51 6 6 GLU N N 118.300 0.050 1 52 7 7 LEU H H 7.720 0.020 1 53 7 7 LEU HA H 3.960 0.020 1 54 7 7 LEU HB2 H 1.540 0.020 2 55 7 7 LEU HB3 H 1.500 0.020 2 56 7 7 LEU HG H 1.300 0.020 1 57 7 7 LEU HD1 H 0.420 0.020 2 58 7 7 LEU HD2 H 0.380 0.020 2 59 7 7 LEU CA C 57.900 0.050 1 60 7 7 LEU CB C 41.400 0.050 1 61 7 7 LEU CG C 27.600 0.050 1 62 7 7 LEU CD1 C 24.100 0.050 1 63 7 7 LEU CD2 C 25.000 0.050 1 64 7 7 LEU N N 122.200 0.050 1 65 8 8 LEU H H 8.080 0.020 1 66 8 8 LEU HA H 3.870 0.020 1 67 8 8 LEU HB2 H 1.610 0.020 2 68 8 8 LEU HB3 H 1.920 0.020 2 69 8 8 LEU HG H 1.560 0.020 1 70 8 8 LEU HD1 H 0.980 0.020 2 71 8 8 LEU HD2 H 0.930 0.020 2 72 8 8 LEU CA C 58.500 0.050 1 73 8 8 LEU CB C 41.400 0.050 1 74 8 8 LEU CG C 26.900 0.050 1 75 8 8 LEU CD1 C 24.400 0.050 1 76 8 8 LEU CD2 C 25.600 0.050 1 77 8 8 LEU N N 119.000 0.050 1 78 9 9 LYS H H 7.640 0.020 1 79 9 9 LYS HA H 4.080 0.020 1 80 9 9 LYS HB2 H 1.890 0.020 2 81 9 9 LYS HB3 H 1.890 0.020 2 82 9 9 LYS HG2 H 1.430 0.020 2 83 9 9 LYS HG3 H 1.370 0.020 2 84 9 9 LYS HD2 H 1.710 0.020 2 85 9 9 LYS HD3 H 1.610 0.020 2 86 9 9 LYS HE2 H 2.960 0.020 2 87 9 9 LYS HE3 H 2.960 0.020 2 88 9 9 LYS CA C 59.400 0.050 1 89 9 9 LYS CB C 32.300 0.050 1 90 9 9 LYS CG C 24.900 0.050 1 91 9 9 LYS CD C 29.600 0.050 1 92 9 9 LYS CE C 41.800 0.050 1 93 9 9 LYS N N 116.900 0.050 1 94 10 10 ALA H H 7.780 0.020 1 95 10 10 ALA HA H 4.230 0.020 1 96 10 10 ALA HB H 1.730 0.020 1 97 10 10 ALA CA C 55.200 0.050 1 98 10 10 ALA CB C 18.200 0.050 1 99 10 10 ALA N N 122.700 0.050 1 100 11 11 GLU H H 8.770 0.020 1 101 11 11 GLU HA H 4.740 0.020 1 102 11 11 GLU HB2 H 2.020 0.020 2 103 11 11 GLU HB3 H 2.200 0.020 2 104 11 11 GLU HG2 H 2.560 0.020 2 105 11 11 GLU HG3 H 2.110 0.020 2 106 11 11 GLU CA C 57.600 0.050 1 107 11 11 GLU CB C 30.800 0.050 1 108 11 11 GLU CG C 34.800 0.050 1 109 11 11 GLU N N 119.900 0.050 1 110 12 12 GLN H H 8.660 0.020 1 111 12 12 GLN HA H 4.090 0.020 1 112 12 12 GLN HB2 H 1.980 0.020 2 113 12 12 GLN HB3 H 2.360 0.020 2 114 12 12 GLN HG2 H 2.410 0.020 2 115 12 12 GLN HG3 H 2.640 0.020 2 116 12 12 GLN HE21 H 6.760 0.020 2 117 12 12 GLN HE22 H 7.140 0.020 2 118 12 12 GLN CA C 59.300 0.050 1 119 12 12 GLN CB C 28.000 0.050 1 120 12 12 GLN CG C 34.000 0.050 1 121 12 12 GLN N N 118.500 0.050 1 122 12 12 GLN NE2 N 110.400 0.050 1 123 13 13 GLN H H 8.130 0.020 1 124 13 13 GLN HA H 4.140 0.020 1 125 13 13 GLN HB2 H 2.190 0.020 2 126 13 13 GLN HB3 H 2.280 0.020 2 127 13 13 GLN HG2 H 2.450 0.020 2 128 13 13 GLN HG3 H 2.520 0.020 2 129 13 13 GLN HE21 H 6.920 0.020 2 130 13 13 GLN HE22 H 7.360 0.020 2 131 13 13 GLN CA C 58.600 0.050 1 132 13 13 GLN CB C 27.700 0.050 1 133 13 13 GLN CG C 33.400 0.050 1 134 13 13 GLN N N 121.200 0.050 1 135 13 13 GLN NE2 N 111.100 0.050 1 136 14 14 GLY H H 8.150 0.020 1 137 14 14 GLY HA2 H 4.210 0.020 2 138 14 14 GLY HA3 H 3.770 0.020 2 139 14 14 GLY CA C 47.200 0.050 1 140 14 14 GLY N N 108.100 0.050 1 141 15 15 ILE H H 7.640 0.020 1 142 15 15 ILE HA H 3.420 0.020 1 143 15 15 ILE HB H 1.890 0.020 1 144 15 15 ILE HG12 H 1.890 0.020 2 145 15 15 ILE HG13 H 0.770 0.020 2 146 15 15 ILE HG2 H 0.860 0.020 1 147 15 15 ILE HD1 H 0.810 0.020 1 148 15 15 ILE CA C 65.900 0.050 1 149 15 15 ILE CB C 38.400 0.050 1 150 15 15 ILE CG1 C 31.600 0.050 1 151 15 15 ILE CG2 C 16.700 0.050 1 152 15 15 ILE CD1 C 14.100 0.050 1 153 15 15 ILE N N 121.600 0.050 1 154 16 16 LYS H H 7.360 0.020 1 155 16 16 LYS HA H 3.870 0.020 1 156 16 16 LYS HB2 H 2.030 0.020 2 157 16 16 LYS HB3 H 1.980 0.020 2 158 16 16 LYS HG2 H 1.380 0.020 2 159 16 16 LYS HG3 H 1.590 0.020 2 160 16 16 LYS HD2 H 1.690 0.020 2 161 16 16 LYS HD3 H 1.690 0.020 2 162 16 16 LYS HE2 H 2.980 0.020 2 163 16 16 LYS HE3 H 2.980 0.020 2 164 16 16 LYS CA C 60.200 0.050 1 165 16 16 LYS CB C 32.100 0.050 1 166 16 16 LYS CG C 25.000 0.050 1 167 16 16 LYS CD C 29.500 0.050 1 168 16 16 LYS CE C 41.800 0.050 1 169 16 16 LYS N N 119.000 0.050 1 170 17 17 ILE H H 7.790 0.020 1 171 17 17 ILE HA H 3.810 0.020 1 172 17 17 ILE HB H 1.980 0.020 1 173 17 17 ILE HG12 H 1.230 0.020 2 174 17 17 ILE HG13 H 1.690 0.020 2 175 17 17 ILE HG2 H 0.840 0.020 1 176 17 17 ILE HD1 H 0.810 0.020 1 177 17 17 ILE CA C 64.400 0.050 1 178 17 17 ILE CB C 37.600 0.050 1 179 17 17 ILE CG1 C 28.400 0.050 1 180 17 17 ILE CG2 C 17.100 0.050 1 181 17 17 ILE CD1 C 12.500 0.050 1 182 17 17 ILE N N 119.200 0.050 1 183 18 18 LEU H H 8.250 0.020 1 184 18 18 LEU HA H 3.840 0.020 1 185 18 18 LEU HB2 H 1.960 0.020 2 186 18 18 LEU HB3 H 1.060 0.020 2 187 18 18 LEU HG H 1.670 0.020 1 188 18 18 LEU HD1 H 0.080 0.020 2 189 18 18 LEU HD2 H 0.610 0.020 2 190 18 18 LEU CA C 58.300 0.050 1 191 18 18 LEU CB C 41.800 0.050 1 192 18 18 LEU CG C 26.700 0.050 1 193 18 18 LEU CD1 C 25.000 0.050 1 194 18 18 LEU CD2 C 23.100 0.050 1 195 18 18 LEU N N 120.400 0.050 1 196 19 19 LYS H H 8.420 0.020 1 197 19 19 LYS HA H 3.840 0.020 1 198 19 19 LYS HB2 H 1.790 0.020 2 199 19 19 LYS HB3 H 1.930 0.020 2 200 19 19 LYS HG2 H 1.320 0.020 2 201 19 19 LYS HG3 H 1.770 0.020 2 202 19 19 LYS HD2 H 1.620 0.020 2 203 19 19 LYS HD3 H 1.620 0.020 2 204 19 19 LYS HE2 H 2.910 0.020 2 205 19 19 LYS HE3 H 2.910 0.020 2 206 19 19 LYS CA C 60.600 0.050 1 207 19 19 LYS CB C 32.600 0.050 1 208 19 19 LYS CG C 27.300 0.050 1 209 19 19 LYS CD C 29.800 0.050 1 210 19 19 LYS CE C 41.800 0.050 1 211 19 19 LYS N N 116.900 0.050 1 212 20 20 GLU H H 7.750 0.020 1 213 20 20 GLU HA H 4.120 0.020 1 214 20 20 GLU HB2 H 2.160 0.020 2 215 20 20 GLU HB3 H 2.250 0.020 2 216 20 20 GLU HG2 H 2.380 0.020 2 217 20 20 GLU HG3 H 2.310 0.020 2 218 20 20 GLU CA C 59.100 0.050 1 219 20 20 GLU CB C 29.200 0.050 1 220 20 20 GLU CG C 36.000 0.050 1 221 20 20 GLU N N 120.900 0.050 1 222 21 21 VAL H H 8.640 0.020 1 223 21 21 VAL HA H 3.610 0.020 1 224 21 21 VAL HB H 2.390 0.020 1 225 21 21 VAL HG1 H 1.140 0.020 2 226 21 21 VAL HG2 H 1.190 0.020 2 227 21 21 VAL CA C 66.800 0.050 1 228 21 21 VAL CB C 30.900 0.050 1 229 21 21 VAL CG1 C 23.300 0.050 1 230 21 21 VAL CG2 C 23.900 0.050 1 231 21 21 VAL N N 120.400 0.050 1 232 22 22 LEU H H 8.180 0.020 1 233 22 22 LEU HA H 3.940 0.020 1 234 22 22 LEU HB2 H 1.690 0.020 2 235 22 22 LEU HB3 H 1.760 0.020 2 236 22 22 LEU HG H 1.680 0.020 1 237 22 22 LEU HD1 H 0.890 0.020 2 238 22 22 LEU HD2 H 0.850 0.020 2 239 22 22 LEU CA C 58.000 0.050 1 240 22 22 LEU CB C 41.500 0.050 1 241 22 22 LEU CG C 26.500 0.050 1 242 22 22 LEU CD1 C 24.600 0.050 1 243 22 22 LEU CD2 C 24.900 0.050 1 244 22 22 LEU N N 119.800 0.050 1 245 23 23 LYS H H 7.330 0.020 1 246 23 23 LYS HA H 4.030 0.020 1 247 23 23 LYS HB2 H 1.950 0.020 2 248 23 23 LYS HB3 H 2.000 0.020 2 249 23 23 LYS HG2 H 1.390 0.020 2 250 23 23 LYS HG3 H 1.590 0.020 2 251 23 23 LYS HD2 H 1.700 0.020 2 252 23 23 LYS HD3 H 1.700 0.020 2 253 23 23 LYS HE2 H 2.950 0.020 2 254 23 23 LYS HE3 H 2.950 0.020 2 255 23 23 LYS CA C 59.400 0.050 1 256 23 23 LYS CB C 32.500 0.050 1 257 23 23 LYS CG C 25.000 0.050 1 258 23 23 LYS CD C 29.600 0.050 1 259 23 23 LYS CE C 42.100 0.050 1 260 23 23 LYS N N 117.600 0.050 1 261 24 24 LYS H H 7.970 0.020 1 262 24 24 LYS HA H 4.160 0.020 1 263 24 24 LYS HB2 H 1.930 0.020 2 264 24 24 LYS HB3 H 1.870 0.020 2 265 24 24 LYS HG2 H 1.570 0.020 2 266 24 24 LYS HG3 H 1.570 0.020 2 267 24 24 LYS HD2 H 1.700 0.020 2 268 24 24 LYS HD3 H 1.700 0.020 2 269 24 24 LYS HE2 H 2.960 0.020 2 270 24 24 LYS HE3 H 2.960 0.020 2 271 24 24 LYS CA C 57.700 0.050 1 272 24 24 LYS CB C 32.400 0.050 1 273 24 24 LYS CG C 25.300 0.050 1 274 24 24 LYS CD C 29.100 0.050 1 275 24 24 LYS CE C 42.000 0.050 1 276 24 24 LYS N N 118.100 0.050 1 277 25 25 ALA H H 8.640 0.020 1 278 25 25 ALA HA H 4.090 0.020 1 279 25 25 ALA HB H 1.590 0.020 1 280 25 25 ALA CA C 54.700 0.050 1 281 25 25 ALA CB C 17.900 0.050 1 282 25 25 ALA N N 122.200 0.050 1 283 26 26 LYS H H 7.650 0.020 1 284 26 26 LYS HA H 4.150 0.020 1 285 26 26 LYS HB2 H 1.940 0.020 2 286 26 26 LYS HB3 H 1.940 0.020 2 287 26 26 LYS HG2 H 1.600 0.020 2 288 26 26 LYS HG3 H 1.490 0.020 2 289 26 26 LYS HD2 H 1.610 0.020 2 290 26 26 LYS HD3 H 1.610 0.020 2 291 26 26 LYS HE2 H 2.960 0.020 2 292 26 26 LYS HE3 H 2.960 0.020 2 293 26 26 LYS CA C 57.900 0.050 1 294 26 26 LYS CB C 32.500 0.050 1 295 26 26 LYS CG C 24.900 0.050 1 296 26 26 LYS CD C 28.800 0.050 1 297 26 26 LYS CE C 41.800 0.050 1 298 26 26 LYS N N 116.200 0.050 1 299 27 27 GLU H H 7.720 0.020 1 300 27 27 GLU HA H 4.330 0.020 1 301 27 27 GLU HB2 H 2.050 0.020 2 302 27 27 GLU HB3 H 2.200 0.020 2 303 27 27 GLU HG2 H 2.270 0.020 2 304 27 27 GLU HG3 H 2.380 0.020 2 305 27 27 GLU CA C 56.500 0.050 1 306 27 27 GLU CB C 30.200 0.050 1 307 27 27 GLU CG C 36.400 0.050 1 308 27 27 GLU N N 116.600 0.050 1 309 28 28 GLY H H 7.800 0.020 1 310 28 28 GLY HA2 H 3.790 0.020 2 311 28 28 GLY HA3 H 3.950 0.020 2 312 28 28 GLY CA C 45.900 0.050 1 313 28 28 GLY N N 107.000 0.050 1 314 29 29 ASP H H 8.100 0.020 1 315 29 29 ASP HA H 4.740 0.020 1 316 29 29 ASP HB2 H 2.900 0.020 2 317 29 29 ASP HB3 H 2.740 0.020 2 318 29 29 ASP CA C 52.800 0.050 1 319 29 29 ASP CB C 41.000 0.050 1 320 29 29 ASP N N 120.400 0.050 1 321 30 30 GLU H H 8.660 0.020 1 322 30 30 GLU HA H 3.890 0.020 1 323 30 30 GLU HB2 H 2.080 0.020 2 324 30 30 GLU HB3 H 2.080 0.020 2 325 30 30 GLU HG2 H 2.290 0.020 2 326 30 30 GLU HG3 H 2.390 0.020 2 327 30 30 GLU CA C 60.100 0.050 1 328 30 30 GLU CB C 29.500 0.050 1 329 30 30 GLU CG C 36.600 0.050 1 330 30 30 GLU N N 122.200 0.050 1 331 31 31 GLN H H 8.380 0.020 1 332 31 31 GLN HA H 4.150 0.020 1 333 31 31 GLN HB2 H 2.220 0.020 2 334 31 31 GLN HB3 H 2.140 0.020 2 335 31 31 GLN HG2 H 2.480 0.020 2 336 31 31 GLN HG3 H 2.430 0.020 2 337 31 31 GLN HE21 H 6.880 0.020 2 338 31 31 GLN HE22 H 7.700 0.020 2 339 31 31 GLN CA C 58.700 0.050 1 340 31 31 GLN CB C 28.300 0.050 1 341 31 31 GLN CG C 34.300 0.050 1 342 31 31 GLN N N 119.200 0.050 1 343 31 31 GLN NE2 N 112.600 0.050 1 344 32 32 GLU H H 8.030 0.020 1 345 32 32 GLU HA H 4.380 0.020 1 346 32 32 GLU HB2 H 2.040 0.020 2 347 32 32 GLU HB3 H 1.950 0.020 2 348 32 32 GLU HG2 H 2.300 0.020 2 349 32 32 GLU HG3 H 2.230 0.020 2 350 32 32 GLU CA C 57.900 0.050 1 351 32 32 GLU CB C 29.500 0.050 1 352 32 32 GLU CG C 35.500 0.050 1 353 32 32 GLU N N 121.800 0.050 1 354 33 33 LEU H H 8.140 0.020 1 355 33 33 LEU HA H 3.720 0.020 1 356 33 33 LEU HB2 H 1.640 0.020 2 357 33 33 LEU HB3 H 1.080 0.020 2 358 33 33 LEU HG H 1.680 0.020 1 359 33 33 LEU HD1 H 0.780 0.020 2 360 33 33 LEU HD2 H 0.680 0.020 2 361 33 33 LEU CA C 58.300 0.050 1 362 33 33 LEU CB C 40.500 0.050 1 363 33 33 LEU CG C 26.500 0.050 1 364 33 33 LEU CD1 C 25.000 0.050 1 365 33 33 LEU CD2 C 22.800 0.050 1 366 33 33 LEU N N 118.600 0.050 1 367 34 34 ALA H H 7.750 0.020 1 368 34 34 ALA HA H 4.090 0.020 1 369 34 34 ALA HB H 1.510 0.020 1 370 34 34 ALA CA C 55.200 0.050 1 371 34 34 ALA CB C 17.800 0.050 1 372 34 34 ALA N N 120.600 0.050 1 373 35 35 ARG H H 7.670 0.020 1 374 35 35 ARG HA H 4.040 0.020 1 375 35 35 ARG HB2 H 1.950 0.020 2 376 35 35 ARG HB3 H 2.030 0.020 2 377 35 35 ARG HG2 H 1.510 0.020 2 378 35 35 ARG HG3 H 1.750 0.020 2 379 35 35 ARG HD2 H 3.130 0.020 2 380 35 35 ARG HD3 H 3.320 0.020 2 381 35 35 ARG CA C 59.400 0.050 1 382 35 35 ARG CB C 30.200 0.050 1 383 35 35 ARG CG C 27.600 0.050 1 384 35 35 ARG CD C 42.900 0.050 1 385 35 35 ARG N N 119.900 0.050 1 386 36 36 LEU H H 8.550 0.020 1 387 36 36 LEU HA H 4.010 0.020 1 388 36 36 LEU HB2 H 1.440 0.020 2 389 36 36 LEU HB3 H 1.960 0.020 2 390 36 36 LEU HG H 1.910 0.020 1 391 36 36 LEU HD1 H 0.880 0.020 2 392 36 36 LEU HD2 H 0.900 0.020 2 393 36 36 LEU CA C 57.800 0.050 1 394 36 36 LEU CB C 41.800 0.050 1 395 36 36 LEU CG C 26.800 0.050 1 396 36 36 LEU CD1 C 26.100 0.050 1 397 36 36 LEU CD2 C 22.400 0.050 1 398 36 36 LEU N N 120.100 0.050 1 399 37 37 ASN H H 8.520 0.020 1 400 37 37 ASN HA H 4.550 0.020 1 401 37 37 ASN HB2 H 2.970 0.020 2 402 37 37 ASN HB3 H 2.790 0.020 2 403 37 37 ASN HD21 H 7.440 0.020 2 404 37 37 ASN HD22 H 6.980 0.020 2 405 37 37 ASN CA C 57.800 0.050 1 406 37 37 ASN CB C 39.500 0.050 1 407 37 37 ASN N N 116.800 0.050 1 408 37 37 ASN ND2 N 113.400 0.050 1 409 38 38 GLN H H 7.710 0.020 1 410 38 38 GLN HA H 4.050 0.020 1 411 38 38 GLN HB2 H 2.350 0.020 2 412 38 38 GLN HB3 H 2.210 0.020 2 413 38 38 GLN HG2 H 2.590 0.020 2 414 38 38 GLN HG3 H 2.530 0.020 2 415 38 38 GLN HE21 H 6.850 0.020 2 416 38 38 GLN HE22 H 7.470 0.020 2 417 38 38 GLN CA C 58.600 0.050 1 418 38 38 GLN CB C 28.100 0.050 1 419 38 38 GLN CG C 33.900 0.050 1 420 38 38 GLN N N 116.100 0.050 1 421 38 38 GLN NE2 N 111.300 0.050 1 422 39 39 GLU H H 8.070 0.020 1 423 39 39 GLU HA H 4.050 0.020 1 424 39 39 GLU HB2 H 2.290 0.020 2 425 39 39 GLU HB3 H 2.140 0.020 2 426 39 39 GLU HG2 H 2.380 0.020 2 427 39 39 GLU HG3 H 2.380 0.020 2 428 39 39 GLU CA C 59.300 0.050 1 429 39 39 GLU CB C 29.000 0.050 1 430 39 39 GLU CG C 36.000 0.050 1 431 39 39 GLU N N 120.200 0.050 1 432 40 40 ILE H H 8.010 0.020 1 433 40 40 ILE HA H 3.740 0.020 1 434 40 40 ILE HB H 1.720 0.020 1 435 40 40 ILE HG12 H 1.740 0.020 2 436 40 40 ILE HG13 H 0.930 0.020 2 437 40 40 ILE HG2 H 0.390 0.020 1 438 40 40 ILE HD1 H 0.820 0.020 1 439 40 40 ILE CA C 64.600 0.050 1 440 40 40 ILE CB C 37.800 0.050 1 441 40 40 ILE CG1 C 28.700 0.050 1 442 40 40 ILE CG2 C 15.800 0.050 1 443 40 40 ILE CD1 C 14.600 0.050 1 444 40 40 ILE N N 121.600 0.050 1 445 41 41 VAL H H 7.750 0.020 1 446 41 41 VAL HA H 3.490 0.020 1 447 41 41 VAL HB H 2.180 0.020 1 448 41 41 VAL HG1 H 0.970 0.020 2 449 41 41 VAL HG2 H 1.130 0.020 2 450 41 41 VAL CA C 67.600 0.050 1 451 41 41 VAL CB C 31.700 0.050 1 452 41 41 VAL CG1 C 21.500 0.050 1 453 41 41 VAL CG2 C 24.200 0.050 1 454 41 41 VAL N N 120.100 0.050 1 455 42 42 LYS H H 8.040 0.020 1 456 42 42 LYS HA H 3.870 0.020 1 457 42 42 LYS HB2 H 1.880 0.020 2 458 42 42 LYS HB3 H 1.880 0.020 2 459 42 42 LYS HG2 H 1.380 0.020 2 460 42 42 LYS HG3 H 1.600 0.020 2 461 42 42 LYS HD2 H 1.690 0.020 2 462 42 42 LYS HD3 H 1.690 0.020 2 463 42 42 LYS HE2 H 2.940 0.020 2 464 42 42 LYS HE3 H 2.940 0.020 2 465 42 42 LYS CA C 59.900 0.050 1 466 42 42 LYS CB C 32.700 0.050 1 467 42 42 LYS CG C 25.100 0.050 1 468 42 42 LYS CD C 29.600 0.050 1 469 42 42 LYS CE C 41.800 0.050 1 470 42 42 LYS N N 117.900 0.050 1 471 43 43 ALA H H 8.020 0.020 1 472 43 43 ALA HA H 4.150 0.020 1 473 43 43 ALA HB H 1.540 0.020 1 474 43 43 ALA CA C 55.000 0.050 1 475 43 43 ALA CB C 18.000 0.050 1 476 43 43 ALA N N 121.600 0.050 1 477 44 44 GLU H H 8.790 0.020 1 478 44 44 GLU HA H 4.370 0.020 1 479 44 44 GLU HB2 H 2.010 0.020 2 480 44 44 GLU HB3 H 2.170 0.020 2 481 44 44 GLU HG2 H 2.320 0.020 2 482 44 44 GLU HG3 H 2.580 0.020 2 483 44 44 GLU CA C 60.300 0.050 1 484 44 44 GLU CB C 28.900 0.050 1 485 44 44 GLU CG C 35.800 0.050 1 486 44 44 GLU N N 120.300 0.050 1 487 45 45 LYS H H 8.670 0.020 1 488 45 45 LYS HA H 3.870 0.020 1 489 45 45 LYS HB2 H 1.800 0.020 2 490 45 45 LYS HB3 H 1.940 0.020 2 491 45 45 LYS HG2 H 1.600 0.020 2 492 45 45 LYS HG3 H 1.380 0.020 2 493 45 45 LYS HD2 H 1.470 0.020 2 494 45 45 LYS HD3 H 1.970 0.020 2 495 45 45 LYS HE2 H 2.930 0.020 2 496 45 45 LYS HE3 H 2.930 0.020 2 497 45 45 LYS CA C 60.200 0.050 1 498 45 45 LYS CB C 32.600 0.050 1 499 45 45 LYS CG C 25.100 0.050 1 500 45 45 LYS CD C 26.500 0.050 1 501 45 45 LYS CE C 41.800 0.050 1 502 45 45 LYS N N 119.400 0.050 1 503 46 46 GLN H H 7.610 0.020 1 504 46 46 GLN HA H 4.100 0.020 1 505 46 46 GLN HB2 H 2.120 0.020 2 506 46 46 GLN HB3 H 2.210 0.020 2 507 46 46 GLN HG2 H 2.450 0.020 2 508 46 46 GLN HG3 H 2.450 0.020 2 509 46 46 GLN HE21 H 6.870 0.020 2 510 46 46 GLN HE22 H 7.350 0.020 2 511 46 46 GLN CA C 58.300 0.050 1 512 46 46 GLN CB C 27.600 0.050 1 513 46 46 GLN CG C 33.400 0.050 1 514 46 46 GLN N N 119.400 0.050 1 515 46 46 GLN NE2 N 111.200 0.050 1 516 47 47 GLY H H 8.240 0.020 1 517 47 47 GLY HA2 H 3.490 0.020 2 518 47 47 GLY HA3 H 3.890 0.020 2 519 47 47 GLY CA C 46.800 0.050 1 520 47 47 GLY N N 108.800 0.050 1 521 48 48 VAL H H 8.350 0.020 1 522 48 48 VAL HA H 3.440 0.020 1 523 48 48 VAL HB H 2.070 0.020 1 524 48 48 VAL HG1 H 0.990 0.020 2 525 48 48 VAL HG2 H 0.900 0.020 2 526 48 48 VAL CA C 66.900 0.050 1 527 48 48 VAL CB C 31.500 0.050 1 528 48 48 VAL CG1 C 24.000 0.050 1 529 48 48 VAL CG2 C 21.300 0.050 1 530 48 48 VAL N N 119.400 0.050 1 531 49 49 LYS H H 7.140 0.020 1 532 49 49 LYS HA H 3.930 0.020 1 533 49 49 LYS HB2 H 2.000 0.020 2 534 49 49 LYS HB3 H 1.940 0.020 2 535 49 49 LYS HG2 H 1.360 0.020 2 536 49 49 LYS HG3 H 1.570 0.020 2 537 49 49 LYS HD2 H 1.670 0.020 2 538 49 49 LYS HD3 H 1.830 0.020 2 539 49 49 LYS HE2 H 2.990 0.020 2 540 49 49 LYS HE3 H 2.990 0.020 2 541 49 49 LYS CA C 60.000 0.050 1 542 49 49 LYS CB C 32.300 0.050 1 543 49 49 LYS CG C 24.900 0.050 1 544 49 49 LYS CD C 29.500 0.050 1 545 49 49 LYS CE C 41.800 0.050 1 546 49 49 LYS N N 118.200 0.050 1 547 50 50 VAL H H 7.670 0.020 1 548 50 50 VAL HA H 3.800 0.020 1 549 50 50 VAL HB H 2.180 0.020 1 550 50 50 VAL HG1 H 0.930 0.020 2 551 50 50 VAL HG2 H 1.060 0.020 2 552 50 50 VAL CA C 65.700 0.050 1 553 50 50 VAL CB C 31.600 0.050 1 554 50 50 VAL CG1 C 21.500 0.050 1 555 50 50 VAL CG2 C 21.900 0.050 1 556 50 50 VAL N N 119.200 0.050 1 557 51 51 TYR H H 9.280 0.020 1 558 51 51 TYR HA H 4.330 0.020 1 559 51 51 TYR HB2 H 2.890 0.020 2 560 51 51 TYR HB3 H 3.170 0.020 2 561 51 51 TYR HD1 H 6.780 0.020 2 562 51 51 TYR HD2 H 6.780 0.020 2 563 51 51 TYR HE1 H 6.690 0.020 2 564 51 51 TYR HE2 H 6.690 0.020 2 565 51 51 TYR CA C 60.000 0.050 1 566 51 51 TYR CB C 36.700 0.050 1 567 51 51 TYR CD1 C 130.900 0.050 1 568 51 51 TYR CE1 C 118.400 0.050 1 569 51 51 TYR N N 122.700 0.050 1 570 52 52 LYS H H 8.710 0.020 1 571 52 52 LYS HA H 3.950 0.020 1 572 52 52 LYS HB2 H 1.970 0.020 2 573 52 52 LYS HB3 H 1.900 0.020 2 574 52 52 LYS HG2 H 1.700 0.020 2 575 52 52 LYS HG3 H 1.450 0.020 2 576 52 52 LYS HD2 H 1.620 0.020 2 577 52 52 LYS HD3 H 1.620 0.020 2 578 52 52 LYS HE2 H 2.880 0.020 2 579 52 52 LYS HE3 H 2.880 0.020 2 580 52 52 LYS CA C 60.100 0.050 1 581 52 52 LYS CB C 32.400 0.050 1 582 52 52 LYS CG C 26.400 0.050 1 583 52 52 LYS CD C 29.500 0.050 1 584 52 52 LYS CE C 41.900 0.050 1 585 52 52 LYS N N 120.000 0.050 1 586 53 53 GLU H H 7.430 0.020 1 587 53 53 GLU HA H 4.090 0.020 1 588 53 53 GLU HB2 H 2.070 0.020 2 589 53 53 GLU HB3 H 2.180 0.020 2 590 53 53 GLU HG2 H 2.490 0.020 2 591 53 53 GLU HG3 H 2.230 0.020 2 592 53 53 GLU CA C 59.100 0.050 1 593 53 53 GLU CB C 29.200 0.050 1 594 53 53 GLU CG C 36.400 0.050 1 595 53 53 GLU N N 119.100 0.050 1 596 54 54 ALA H H 8.060 0.020 1 597 54 54 ALA HA H 4.070 0.020 1 598 54 54 ALA HB H 1.540 0.020 1 599 54 54 ALA CA C 54.800 0.050 1 600 54 54 ALA CB C 18.000 0.050 1 601 54 54 ALA N N 121.700 0.050 1 602 55 55 ALA H H 8.620 0.020 1 603 55 55 ALA HA H 3.850 0.020 1 604 55 55 ALA HB H 1.500 0.020 1 605 55 55 ALA CA C 55.400 0.050 1 606 55 55 ALA CB C 17.500 0.050 1 607 55 55 ALA N N 120.800 0.050 1 608 56 56 GLU H H 7.530 0.020 1 609 56 56 GLU HA H 4.000 0.020 1 610 56 56 GLU HB2 H 2.120 0.020 2 611 56 56 GLU HB3 H 2.120 0.020 2 612 56 56 GLU HG2 H 2.320 0.020 2 613 56 56 GLU HG3 H 2.440 0.020 2 614 56 56 GLU CA C 58.300 0.050 1 615 56 56 GLU CB C 29.600 0.050 1 616 56 56 GLU CG C 36.200 0.050 1 617 56 56 GLU N N 114.900 0.050 1 618 57 57 LYS H H 7.410 0.020 1 619 57 57 LYS HA H 4.250 0.020 1 620 57 57 LYS HB2 H 1.970 0.020 2 621 57 57 LYS HB3 H 1.780 0.020 2 622 57 57 LYS HG2 H 1.480 0.020 2 623 57 57 LYS HG3 H 1.590 0.020 2 624 57 57 LYS HD2 H 1.610 0.020 2 625 57 57 LYS HD3 H 1.610 0.020 2 626 57 57 LYS HE2 H 2.930 0.020 2 627 57 57 LYS HE3 H 2.930 0.020 2 628 57 57 LYS CA C 56.100 0.050 1 629 57 57 LYS CB C 33.300 0.050 1 630 57 57 LYS CG C 25.200 0.050 1 631 57 57 LYS CD C 29.000 0.050 1 632 57 57 LYS CE C 41.800 0.050 1 633 57 57 LYS N N 115.800 0.050 1 634 58 58 ALA H H 7.400 0.020 1 635 58 58 ALA HA H 4.240 0.020 1 636 58 58 ALA HB H 1.340 0.020 1 637 58 58 ALA CA C 52.800 0.050 1 638 58 58 ALA CB C 17.800 0.050 1 639 58 58 ALA N N 123.500 0.050 1 640 59 59 ARG HA H 4.270 0.020 1 641 59 59 ARG HB2 H 1.990 0.020 2 642 59 59 ARG HB3 H 1.800 0.020 2 643 59 59 ARG HG2 H 1.800 0.020 2 644 59 59 ARG HG3 H 1.800 0.020 2 645 59 59 ARG HD2 H 3.230 0.020 2 646 59 59 ARG HD3 H 3.230 0.020 2 647 59 59 ARG CA C 56.400 0.050 1 648 59 59 ARG CB C 30.800 0.050 1 649 59 59 ARG CG C 27.100 0.050 1 650 59 59 ARG CD C 43.100 0.050 1 651 60 60 ASN HA H 5.090 0.020 1 652 60 60 ASN HB2 H 2.920 0.020 2 653 60 60 ASN HB3 H 2.920 0.020 2 654 60 60 ASN HD21 H 7.310 0.020 2 655 60 60 ASN HD22 H 7.910 0.020 2 656 60 60 ASN CA C 50.700 0.050 1 657 60 60 ASN CB C 39.700 0.050 1 658 60 60 ASN ND2 N 113.800 0.050 1 659 61 61 PRO HA H 4.250 0.020 1 660 61 61 PRO HB2 H 2.020 0.020 2 661 61 61 PRO HB3 H 2.380 0.020 2 662 61 61 PRO HG2 H 2.170 0.020 2 663 61 61 PRO HG3 H 2.040 0.020 2 664 61 61 PRO HD2 H 3.940 0.020 2 665 61 61 PRO HD3 H 4.080 0.020 2 666 61 61 PRO CA C 65.000 0.050 1 667 61 61 PRO CB C 32.100 0.050 1 668 61 61 PRO CG C 27.400 0.050 1 669 61 61 PRO CD C 51.300 0.050 1 670 62 62 GLU H H 8.310 0.020 1 671 62 62 GLU HA H 4.090 0.020 1 672 62 62 GLU HB2 H 2.020 0.020 2 673 62 62 GLU HB3 H 2.100 0.020 2 674 62 62 GLU HG2 H 2.350 0.020 2 675 62 62 GLU HG3 H 2.350 0.020 2 676 62 62 GLU CA C 59.500 0.050 1 677 62 62 GLU CB C 29.000 0.050 1 678 62 62 GLU CG C 36.300 0.050 1 679 62 62 GLU N N 118.100 0.050 1 680 63 63 LYS H H 7.700 0.020 1 681 63 63 LYS HA H 4.100 0.020 1 682 63 63 LYS HB2 H 1.790 0.020 2 683 63 63 LYS HB3 H 1.990 0.020 2 684 63 63 LYS HG2 H 1.600 0.020 2 685 63 63 LYS HG3 H 1.390 0.020 2 686 63 63 LYS HD2 H 1.610 0.020 2 687 63 63 LYS HD3 H 1.710 0.020 2 688 63 63 LYS HE2 H 2.920 0.020 2 689 63 63 LYS HE3 H 2.920 0.020 2 690 63 63 LYS CA C 58.300 0.050 1 691 63 63 LYS CB C 32.200 0.050 1 692 63 63 LYS CG C 25.900 0.050 1 693 63 63 LYS CD C 28.900 0.050 1 694 63 63 LYS CE C 41.800 0.050 1 695 63 63 LYS N N 118.600 0.050 1 696 64 64 ARG H H 8.030 0.020 1 697 64 64 ARG HA H 3.730 0.020 1 698 64 64 ARG HB2 H 1.920 0.020 2 699 64 64 ARG HB3 H 1.820 0.020 2 700 64 64 ARG HG2 H 1.640 0.020 2 701 64 64 ARG HG3 H 1.740 0.020 2 702 64 64 ARG HD2 H 3.230 0.020 2 703 64 64 ARG HD3 H 3.230 0.020 2 704 64 64 ARG CA C 59.400 0.050 1 705 64 64 ARG CB C 29.400 0.050 1 706 64 64 ARG CG C 27.200 0.050 1 707 64 64 ARG CD C 42.900 0.050 1 708 64 64 ARG N N 118.800 0.050 1 709 65 65 GLN H H 7.880 0.020 1 710 65 65 GLN HA H 4.130 0.020 1 711 65 65 GLN HB2 H 2.180 0.020 2 712 65 65 GLN HB3 H 2.120 0.020 2 713 65 65 GLN HG2 H 2.520 0.020 2 714 65 65 GLN HG3 H 2.420 0.020 2 715 65 65 GLN HE21 H 6.860 0.020 2 716 65 65 GLN HE22 H 7.410 0.020 2 717 65 65 GLN CA C 59.000 0.050 1 718 65 65 GLN CB C 28.400 0.050 1 719 65 65 GLN CG C 34.100 0.050 1 720 65 65 GLN N N 116.100 0.050 1 721 65 65 GLN NE2 N 111.100 0.050 1 722 66 66 VAL H H 7.190 0.020 1 723 66 66 VAL HA H 3.620 0.020 1 724 66 66 VAL HB H 2.240 0.020 1 725 66 66 VAL HG1 H 0.850 0.020 2 726 66 66 VAL HG2 H 1.110 0.020 2 727 66 66 VAL CA C 65.900 0.050 1 728 66 66 VAL CB C 31.900 0.050 1 729 66 66 VAL CG1 C 21.200 0.050 1 730 66 66 VAL CG2 C 22.800 0.050 1 731 66 66 VAL N N 118.700 0.050 1 732 67 67 ILE H H 7.480 0.020 1 733 67 67 ILE HA H 3.320 0.020 1 734 67 67 ILE HB H 1.790 0.020 1 735 67 67 ILE HG12 H 1.800 0.020 2 736 67 67 ILE HG13 H 0.750 0.020 2 737 67 67 ILE HG2 H 0.930 0.020 1 738 67 67 ILE HD1 H 0.690 0.020 1 739 67 67 ILE CA C 65.600 0.050 1 740 67 67 ILE CB C 37.900 0.050 1 741 67 67 ILE CG1 C 28.700 0.050 1 742 67 67 ILE CG2 C 18.500 0.050 1 743 67 67 ILE CD1 C 13.200 0.050 1 744 67 67 ILE N N 119.200 0.050 1 745 68 68 ASP H H 8.720 0.020 1 746 68 68 ASP HA H 4.320 0.020 1 747 68 68 ASP HB2 H 2.540 0.020 2 748 68 68 ASP HB3 H 2.680 0.020 2 749 68 68 ASP CA C 57.700 0.050 1 750 68 68 ASP CB C 40.100 0.050 1 751 68 68 ASP N N 119.800 0.050 1 752 69 69 LYS H H 7.620 0.020 1 753 69 69 LYS HA H 4.040 0.020 1 754 69 69 LYS HB2 H 1.910 0.020 2 755 69 69 LYS HB3 H 1.910 0.020 2 756 69 69 LYS HG2 H 1.490 0.020 2 757 69 69 LYS HG3 H 1.490 0.020 2 758 69 69 LYS HD2 H 1.640 0.020 2 759 69 69 LYS HD3 H 1.640 0.020 2 760 69 69 LYS HE2 H 2.930 0.020 2 761 69 69 LYS HE3 H 2.930 0.020 2 762 69 69 LYS CA C 58.700 0.050 1 763 69 69 LYS CB C 31.700 0.050 1 764 69 69 LYS CG C 24.900 0.050 1 765 69 69 LYS CD C 28.600 0.050 1 766 69 69 LYS CE C 41.800 0.050 1 767 69 69 LYS N N 119.800 0.050 1 768 70 70 ILE H H 7.590 0.020 1 769 70 70 ILE HA H 2.930 0.020 1 770 70 70 ILE HB H 1.560 0.020 1 771 70 70 ILE HG12 H 0.280 0.020 2 772 70 70 ILE HG13 H 1.520 0.020 2 773 70 70 ILE HG2 H 0.170 0.020 1 774 70 70 ILE HD1 H 0.630 0.020 1 775 70 70 ILE CA C 66.000 0.050 1 776 70 70 ILE CB C 37.300 0.050 1 777 70 70 ILE CG1 C 29.900 0.050 1 778 70 70 ILE CG2 C 16.300 0.050 1 779 70 70 ILE CD1 C 13.900 0.050 1 780 70 70 ILE N N 121.700 0.050 1 781 71 71 LEU H H 8.650 0.020 1 782 71 71 LEU HA H 3.710 0.020 1 783 71 71 LEU HB2 H 1.930 0.020 2 784 71 71 LEU HB3 H 1.540 0.020 2 785 71 71 LEU HG H 1.670 0.020 1 786 71 71 LEU HD1 H 0.900 0.020 2 787 71 71 LEU HD2 H 1.010 0.020 2 788 71 71 LEU CA C 58.800 0.050 1 789 71 71 LEU CB C 42.300 0.050 1 790 71 71 LEU CG C 27.500 0.050 1 791 71 71 LEU CD1 C 26.000 0.050 1 792 71 71 LEU CD2 C 26.000 0.050 1 793 71 71 LEU N N 120.400 0.050 1 794 72 72 GLU H H 7.520 0.020 1 795 72 72 GLU HA H 3.930 0.020 1 796 72 72 GLU HB2 H 2.040 0.020 2 797 72 72 GLU HB3 H 2.120 0.020 2 798 72 72 GLU HG2 H 2.410 0.020 2 799 72 72 GLU HG3 H 2.180 0.020 2 800 72 72 GLU CA C 59.200 0.050 1 801 72 72 GLU CB C 29.600 0.050 1 802 72 72 GLU CG C 36.400 0.050 1 803 72 72 GLU N N 117.500 0.050 1 804 73 73 ASP H H 7.420 0.020 1 805 73 73 ASP HA H 4.080 0.020 1 806 73 73 ASP HB2 H 2.150 0.020 2 807 73 73 ASP HB3 H 3.140 0.020 2 808 73 73 ASP CA C 56.400 0.050 1 809 73 73 ASP CB C 40.800 0.050 1 810 73 73 ASP N N 119.400 0.050 1 811 74 74 GLU H H 8.500 0.020 1 812 74 74 GLU HA H 4.700 0.020 1 813 74 74 GLU HB2 H 1.660 0.020 2 814 74 74 GLU HB3 H 1.980 0.020 2 815 74 74 GLU HG2 H 2.840 0.020 2 816 74 74 GLU HG3 H 2.370 0.020 2 817 74 74 GLU CA C 57.200 0.050 1 818 74 74 GLU CB C 28.100 0.050 1 819 74 74 GLU CG C 32.700 0.050 1 820 74 74 GLU N N 117.400 0.050 1 821 75 75 GLU H H 7.830 0.020 1 822 75 75 GLU HA H 3.920 0.020 1 823 75 75 GLU HB2 H 2.010 0.020 2 824 75 75 GLU HB3 H 1.920 0.020 2 825 75 75 GLU HG2 H 2.100 0.020 2 826 75 75 GLU HG3 H 2.450 0.020 2 827 75 75 GLU CA C 60.000 0.050 1 828 75 75 GLU CB C 29.100 0.050 1 829 75 75 GLU CG C 37.000 0.050 1 830 75 75 GLU N N 114.500 0.050 1 831 76 76 LYS H H 7.020 0.020 1 832 76 76 LYS HA H 3.830 0.020 1 833 76 76 LYS HB2 H 1.610 0.020 2 834 76 76 LYS HB3 H 1.560 0.020 2 835 76 76 LYS HG2 H 1.370 0.020 2 836 76 76 LYS HG3 H 0.660 0.020 2 837 76 76 LYS HD2 H 1.650 0.020 2 838 76 76 LYS HD3 H 1.710 0.020 2 839 76 76 LYS HE2 H 2.640 0.020 2 840 76 76 LYS HE3 H 2.800 0.020 2 841 76 76 LYS CA C 58.900 0.050 1 842 76 76 LYS CB C 30.900 0.050 1 843 76 76 LYS CG C 24.100 0.050 1 844 76 76 LYS CD C 29.200 0.050 1 845 76 76 LYS CE C 41.900 0.050 1 846 76 76 LYS N N 120.800 0.050 1 847 77 77 HIS H H 8.130 0.020 1 848 77 77 HIS HA H 3.430 0.020 1 849 77 77 HIS HB2 H 2.190 0.020 2 850 77 77 HIS HB3 H 3.770 0.020 2 851 77 77 HIS HD2 H 4.950 0.020 1 852 77 77 HIS HE1 H 7.660 0.020 1 853 77 77 HIS CA C 56.800 0.050 1 854 77 77 HIS CB C 30.700 0.050 1 855 77 77 HIS CD2 C 116.700 0.050 1 856 77 77 HIS CE1 C 137.200 0.050 1 857 77 77 HIS N N 119.300 0.050 1 858 78 78 ILE H H 8.470 0.020 1 859 78 78 ILE HA H 3.720 0.020 1 860 78 78 ILE HB H 1.940 0.020 1 861 78 78 ILE HG12 H 0.930 0.020 2 862 78 78 ILE HG13 H 2.140 0.020 2 863 78 78 ILE HG2 H 0.950 0.020 1 864 78 78 ILE HD1 H 0.790 0.020 1 865 78 78 ILE CA C 66.400 0.050 1 866 78 78 ILE CB C 38.500 0.050 1 867 78 78 ILE CG1 C 30.800 0.050 1 868 78 78 ILE CG2 C 17.800 0.050 1 869 78 78 ILE CD1 C 14.400 0.050 1 870 78 78 ILE N N 119.300 0.050 1 871 79 79 GLU H H 7.230 0.020 1 872 79 79 GLU HA H 4.100 0.020 1 873 79 79 GLU HB2 H 2.290 0.020 2 874 79 79 GLU HB3 H 2.240 0.020 2 875 79 79 GLU HG2 H 2.450 0.020 2 876 79 79 GLU HG3 H 2.400 0.020 2 877 79 79 GLU CA C 59.300 0.050 1 878 79 79 GLU CB C 28.500 0.050 1 879 79 79 GLU CG C 35.700 0.050 1 880 79 79 GLU N N 118.400 0.050 1 881 80 80 TRP H H 8.900 0.020 1 882 80 80 TRP HA H 4.630 0.020 1 883 80 80 TRP HB2 H 3.710 0.020 2 884 80 80 TRP HB3 H 2.980 0.020 2 885 80 80 TRP HD1 H 7.100 0.020 1 886 80 80 TRP HE1 H 10.130 0.020 1 887 80 80 TRP HE3 H 7.060 0.020 1 888 80 80 TRP HZ2 H 7.510 0.020 1 889 80 80 TRP HZ3 H 6.510 0.020 1 890 80 80 TRP HH2 H 7.260 0.020 1 891 80 80 TRP CA C 57.900 0.050 1 892 80 80 TRP CB C 29.500 0.050 1 893 80 80 TRP CD1 C 124.700 0.050 1 894 80 80 TRP CE3 C 119.500 0.050 1 895 80 80 TRP CZ2 C 114.500 0.050 1 896 80 80 TRP CZ3 C 121.000 0.050 1 897 80 80 TRP CH2 C 124.500 0.050 1 898 80 80 TRP N N 121.000 0.050 1 899 80 80 TRP NE1 N 127.900 0.050 1 900 81 81 HIS H H 8.500 0.020 1 901 81 81 HIS HA H 4.300 0.020 1 902 81 81 HIS HB2 H 3.260 0.020 2 903 81 81 HIS HB3 H 3.110 0.020 2 904 81 81 HIS HD2 H 7.230 0.020 1 905 81 81 HIS HE1 H 7.310 0.020 1 906 81 81 HIS CA C 60.600 0.050 1 907 81 81 HIS CB C 29.100 0.050 1 908 81 81 HIS CD2 C 129.200 0.050 1 909 81 81 HIS CE1 C 136.200 0.050 1 910 81 81 HIS N N 117.400 0.050 1 911 82 82 LYS H H 8.970 0.020 1 912 82 82 LYS HA H 4.110 0.020 1 913 82 82 LYS HB2 H 1.960 0.020 2 914 82 82 LYS HB3 H 1.960 0.020 2 915 82 82 LYS HG2 H 1.490 0.020 2 916 82 82 LYS HG3 H 1.820 0.020 2 917 82 82 LYS HD2 H 1.700 0.020 2 918 82 82 LYS HD3 H 1.640 0.020 2 919 82 82 LYS HE2 H 2.970 0.020 2 920 82 82 LYS HE3 H 2.970 0.020 2 921 82 82 LYS CA C 60.000 0.050 1 922 82 82 LYS CB C 32.400 0.050 1 923 82 82 LYS CG C 25.500 0.050 1 924 82 82 LYS CD C 29.400 0.050 1 925 82 82 LYS CE C 41.800 0.050 1 926 82 82 LYS N N 122.700 0.050 1 927 83 83 ALA H H 8.040 0.020 1 928 83 83 ALA HA H 4.270 0.020 1 929 83 83 ALA HB H 1.560 0.020 1 930 83 83 ALA CA C 54.200 0.050 1 931 83 83 ALA CB C 18.000 0.050 1 932 83 83 ALA N N 121.900 0.050 1 933 84 84 ALA H H 7.750 0.020 1 934 84 84 ALA HA H 4.260 0.020 1 935 84 84 ALA HB H 1.470 0.020 1 936 84 84 ALA CA C 53.500 0.050 1 937 84 84 ALA CB C 18.300 0.050 1 938 84 84 ALA N N 121.100 0.050 1 939 85 85 SER H H 7.770 0.020 1 940 85 85 SER HA H 4.280 0.020 1 941 85 85 SER HB2 H 3.930 0.020 2 942 85 85 SER HB3 H 4.010 0.020 2 943 85 85 SER CA C 60.200 0.050 1 944 85 85 SER CB C 63.300 0.050 1 945 85 85 SER N N 113.000 0.050 1 946 86 86 LYS H H 7.680 0.020 1 947 86 86 LYS HA H 4.350 0.020 1 948 86 86 LYS HB2 H 1.810 0.020 2 949 86 86 LYS HB3 H 1.950 0.020 2 950 86 86 LYS HG2 H 1.430 0.020 2 951 86 86 LYS HG3 H 1.490 0.020 2 952 86 86 LYS HD2 H 1.690 0.020 2 953 86 86 LYS HD3 H 1.690 0.020 2 954 86 86 LYS HE2 H 2.960 0.020 2 955 86 86 LYS HE3 H 2.960 0.020 2 956 86 86 LYS CA C 56.500 0.050 1 957 86 86 LYS CB C 32.700 0.050 1 958 86 86 LYS CG C 24.800 0.050 1 959 86 86 LYS CD C 28.800 0.050 1 960 86 86 LYS CE C 41.800 0.050 1 961 86 86 LYS N N 120.300 0.050 1 962 87 87 GLN H H 7.850 0.020 1 963 87 87 GLN HA H 4.340 0.020 1 964 87 87 GLN HB2 H 2.010 0.020 2 965 87 87 GLN HB3 H 2.130 0.020 2 966 87 87 GLN HG2 H 2.330 0.020 2 967 87 87 GLN HG3 H 2.330 0.020 2 968 87 87 GLN HE21 H 6.740 0.020 2 969 87 87 GLN HE22 H 7.470 0.020 2 970 87 87 GLN CA C 56.000 0.050 1 971 87 87 GLN CB C 29.400 0.050 1 972 87 87 GLN CG C 33.800 0.050 1 973 87 87 GLN N N 118.400 0.050 1 974 87 87 GLN NE2 N 111.500 0.050 1 975 88 88 GLY H H 8.270 0.020 1 976 88 88 GLY HA2 H 3.980 0.020 2 977 88 88 GLY HA3 H 3.980 0.020 2 978 88 88 GLY CA C 45.700 0.050 1 979 88 88 GLY N N 109.200 0.050 1 980 89 89 ASN H H 8.050 0.020 1 981 89 89 ASN HA H 4.840 0.020 1 982 89 89 ASN HB2 H 2.920 0.020 2 983 89 89 ASN HB3 H 2.960 0.020 2 984 89 89 ASN HD21 H 7.030 0.020 2 985 89 89 ASN HD22 H 7.630 0.020 2 986 89 89 ASN CA C 52.300 0.050 1 987 89 89 ASN CB C 39.700 0.050 1 988 89 89 ASN N N 118.100 0.050 1 989 89 89 ASN ND2 N 112.700 0.050 1 990 90 90 ALA H H 8.970 0.020 1 991 90 90 ALA HA H 4.110 0.020 1 992 90 90 ALA HB H 1.530 0.020 1 993 90 90 ALA CA C 55.700 0.050 1 994 90 90 ALA CB C 18.600 0.050 1 995 90 90 ALA N N 125.900 0.050 1 996 91 91 GLU H H 8.390 0.020 1 997 91 91 GLU HA H 4.090 0.020 1 998 91 91 GLU HB2 H 2.070 0.020 2 999 91 91 GLU HB3 H 2.130 0.020 2 1000 91 91 GLU HG2 H 2.300 0.020 2 1001 91 91 GLU HG3 H 2.300 0.020 2 1002 91 91 GLU CA C 59.600 0.050 1 1003 91 91 GLU CB C 29.100 0.050 1 1004 91 91 GLU CG C 36.400 0.050 1 1005 91 91 GLU N N 119.300 0.050 1 1006 92 92 GLN H H 8.280 0.020 1 1007 92 92 GLN HA H 4.110 0.020 1 1008 92 92 GLN HB2 H 2.080 0.020 2 1009 92 92 GLN HB3 H 2.080 0.020 2 1010 92 92 GLN HG2 H 2.460 0.020 2 1011 92 92 GLN HG3 H 2.360 0.020 2 1012 92 92 GLN HE21 H 6.720 0.020 2 1013 92 92 GLN HE22 H 7.450 0.020 2 1014 92 92 GLN CA C 58.200 0.050 1 1015 92 92 GLN CB C 28.300 0.050 1 1016 92 92 GLN CG C 34.000 0.050 1 1017 92 92 GLN N N 120.000 0.050 1 1018 92 92 GLN NE2 N 111.100 0.050 1 1019 93 93 PHE H H 8.420 0.020 1 1020 93 93 PHE HA H 4.270 0.020 1 1021 93 93 PHE HB2 H 3.030 0.020 2 1022 93 93 PHE HB3 H 3.370 0.020 2 1023 93 93 PHE HD1 H 7.170 0.020 2 1024 93 93 PHE HD2 H 7.170 0.020 2 1025 93 93 PHE HE1 H 7.230 0.020 2 1026 93 93 PHE HE2 H 7.230 0.020 2 1027 93 93 PHE HZ H 7.020 0.020 1 1028 93 93 PHE CA C 61.400 0.050 1 1029 93 93 PHE CB C 39.100 0.050 1 1030 93 93 PHE CD2 C 131.500 0.050 1 1031 93 93 PHE CE2 C 130.800 0.050 1 1032 93 93 PHE CZ C 128.900 0.050 1 1033 93 93 PHE N N 121.700 0.050 1 1034 94 94 ALA H H 8.430 0.020 1 1035 94 94 ALA HA H 3.650 0.020 1 1036 94 94 ALA HB H 1.450 0.020 1 1037 94 94 ALA CA C 55.500 0.050 1 1038 94 94 ALA CB C 17.500 0.050 1 1039 94 94 ALA N N 120.200 0.050 1 1040 95 95 SER H H 7.740 0.020 1 1041 95 95 SER HA H 4.110 0.020 1 1042 95 95 SER HB2 H 3.900 0.020 2 1043 95 95 SER HB3 H 3.870 0.020 2 1044 95 95 SER CA C 61.600 0.050 1 1045 95 95 SER CB C 62.600 0.050 1 1046 95 95 SER N N 112.600 0.050 1 1047 96 96 LEU H H 7.690 0.020 1 1048 96 96 LEU HA H 3.900 0.020 1 1049 96 96 LEU HB2 H 1.700 0.020 2 1050 96 96 LEU HB3 H 1.430 0.020 2 1051 96 96 LEU HG H 1.150 0.020 1 1052 96 96 LEU HD1 H 0.490 0.020 2 1053 96 96 LEU HD2 H 0.290 0.020 2 1054 96 96 LEU CA C 57.700 0.050 1 1055 96 96 LEU CB C 40.800 0.050 1 1056 96 96 LEU CG C 27.000 0.050 1 1057 96 96 LEU CD1 C 24.200 0.050 1 1058 96 96 LEU CD2 C 24.900 0.050 1 1059 96 96 LEU N N 124.800 0.050 1 1060 97 97 VAL H H 8.310 0.020 1 1061 97 97 VAL HA H 3.380 0.020 1 1062 97 97 VAL HB H 1.870 0.020 1 1063 97 97 VAL HG1 H 0.860 0.020 2 1064 97 97 VAL HG2 H 0.380 0.020 2 1065 97 97 VAL CA C 67.400 0.050 1 1066 97 97 VAL CB C 30.700 0.050 1 1067 97 97 VAL CG1 C 23.400 0.050 1 1068 97 97 VAL CG2 C 24.100 0.050 1 1069 97 97 VAL N N 119.400 0.050 1 1070 98 98 GLN H H 8.280 0.020 1 1071 98 98 GLN HA H 3.980 0.020 1 1072 98 98 GLN HB2 H 2.120 0.020 2 1073 98 98 GLN HB3 H 2.200 0.020 2 1074 98 98 GLN HG2 H 2.350 0.020 2 1075 98 98 GLN HG3 H 2.350 0.020 2 1076 98 98 GLN HE21 H 6.750 0.020 2 1077 98 98 GLN HE22 H 7.220 0.020 2 1078 98 98 GLN CA C 59.500 0.050 1 1079 98 98 GLN CB C 28.200 0.050 1 1080 98 98 GLN CG C 34.000 0.050 1 1081 98 98 GLN N N 119.100 0.050 1 1082 98 98 GLN NE2 N 110.800 0.050 1 1083 99 99 GLN H H 7.930 0.020 1 1084 99 99 GLN HA H 4.030 0.020 1 1085 99 99 GLN HB2 H 2.100 0.020 2 1086 99 99 GLN HB3 H 2.100 0.020 2 1087 99 99 GLN HG2 H 2.370 0.020 2 1088 99 99 GLN HG3 H 2.290 0.020 2 1089 99 99 GLN HE21 H 6.980 0.020 2 1090 99 99 GLN HE22 H 6.550 0.020 2 1091 99 99 GLN CA C 58.800 0.050 1 1092 99 99 GLN CB C 28.400 0.050 1 1093 99 99 GLN CG C 34.000 0.050 1 1094 99 99 GLN N N 120.400 0.050 1 1095 99 99 GLN NE2 N 112.300 0.050 1 1096 100 100 HIS H H 9.030 0.020 1 1097 100 100 HIS HA H 4.220 0.020 1 1098 100 100 HIS HB2 H 3.510 0.020 2 1099 100 100 HIS HB3 H 3.240 0.020 2 1100 100 100 HIS HD1 H 11.660 0.020 1 1101 100 100 HIS HD2 H 6.870 0.020 1 1102 100 100 HIS HE1 H 7.400 0.020 1 1103 100 100 HIS CA C 57.800 0.050 1 1104 100 100 HIS CB C 29.400 0.050 1 1105 100 100 HIS CD2 C 126.800 0.050 1 1106 100 100 HIS CE1 C 138.300 0.050 1 1107 100 100 HIS N N 121.000 0.050 1 1108 101 101 LEU H H 9.200 0.020 1 1109 101 101 LEU HA H 3.720 0.020 1 1110 101 101 LEU HB2 H 1.850 0.020 2 1111 101 101 LEU HB3 H 1.640 0.020 2 1112 101 101 LEU HG H 1.520 0.020 1 1113 101 101 LEU HD1 H 0.860 0.020 2 1114 101 101 LEU HD2 H 0.860 0.020 2 1115 101 101 LEU CA C 58.800 0.050 1 1116 101 101 LEU CB C 41.800 0.050 1 1117 101 101 LEU CG C 27.500 0.050 1 1118 101 101 LEU CD1 C 25.300 0.050 1 1119 101 101 LEU CD2 C 26.600 0.050 1 1120 101 101 LEU N N 121.000 0.050 1 1121 102 102 GLN H H 7.900 0.020 1 1122 102 102 GLN HA H 4.060 0.020 1 1123 102 102 GLN HB2 H 2.210 0.020 2 1124 102 102 GLN HB3 H 2.300 0.020 2 1125 102 102 GLN HG2 H 2.460 0.020 2 1126 102 102 GLN HG3 H 2.560 0.020 2 1127 102 102 GLN HE21 H 6.850 0.020 2 1128 102 102 GLN HE22 H 7.440 0.020 2 1129 102 102 GLN CA C 59.200 0.050 1 1130 102 102 GLN CB C 28.100 0.050 1 1131 102 102 GLN CG C 34.300 0.050 1 1132 102 102 GLN N N 117.900 0.050 1 1133 102 102 GLN NE2 N 111.400 0.050 1 1134 103 103 ASP H H 7.950 0.020 1 1135 103 103 ASP HA H 4.390 0.020 1 1136 103 103 ASP HB2 H 3.170 0.020 2 1137 103 103 ASP HB3 H 2.280 0.020 2 1138 103 103 ASP CA C 57.300 0.050 1 1139 103 103 ASP CB C 40.600 0.050 1 1140 103 103 ASP N N 120.900 0.050 1 1141 104 104 GLU H H 8.520 0.020 1 1142 104 104 GLU HA H 3.810 0.020 1 1143 104 104 GLU HB2 H 2.220 0.020 2 1144 104 104 GLU HB3 H 1.780 0.020 2 1145 104 104 GLU HG2 H 2.320 0.020 2 1146 104 104 GLU HG3 H 2.550 0.020 2 1147 104 104 GLU CA C 58.300 0.050 1 1148 104 104 GLU CB C 29.200 0.050 1 1149 104 104 GLU CG C 35.000 0.050 1 1150 104 104 GLU N N 117.300 0.050 1 1151 105 105 GLN H H 8.350 0.020 1 1152 105 105 GLN HA H 3.960 0.020 1 1153 105 105 GLN HB2 H 2.070 0.020 2 1154 105 105 GLN HB3 H 2.230 0.020 2 1155 105 105 GLN HG2 H 2.360 0.020 2 1156 105 105 GLN HG3 H 2.500 0.020 2 1157 105 105 GLN HE21 H 6.760 0.020 2 1158 105 105 GLN HE22 H 7.380 0.020 2 1159 105 105 GLN CA C 58.900 0.050 1 1160 105 105 GLN CB C 27.700 0.050 1 1161 105 105 GLN CG C 34.300 0.050 1 1162 105 105 GLN N N 117.700 0.050 1 1163 105 105 GLN NE2 N 110.200 0.050 1 1164 106 106 ARG H H 7.490 0.020 1 1165 106 106 ARG HA H 4.220 0.020 1 1166 106 106 ARG HB2 H 1.950 0.020 2 1167 106 106 ARG HB3 H 2.220 0.020 2 1168 106 106 ARG HG2 H 1.780 0.020 2 1169 106 106 ARG HG3 H 1.710 0.020 2 1170 106 106 ARG HD2 H 3.420 0.020 2 1171 106 106 ARG HD3 H 3.240 0.020 2 1172 106 106 ARG CA C 59.300 0.050 1 1173 106 106 ARG CB C 29.000 0.050 1 1174 106 106 ARG CG C 27.700 0.050 1 1175 106 106 ARG CD C 43.000 0.050 1 1176 106 106 ARG N N 121.000 0.050 1 1177 107 107 HIS H H 8.530 0.020 1 1178 107 107 HIS HA H 4.380 0.020 1 1179 107 107 HIS HB2 H 3.220 0.020 2 1180 107 107 HIS HB3 H 3.790 0.020 2 1181 107 107 HIS HD2 H 6.910 0.020 1 1182 107 107 HIS HE1 H 7.870 0.020 1 1183 107 107 HIS CA C 57.900 0.050 1 1184 107 107 HIS CB C 30.700 0.050 1 1185 107 107 HIS CD2 C 118.300 0.050 1 1186 107 107 HIS CE1 C 139.000 0.050 1 1187 107 107 HIS N N 120.300 0.050 1 1188 108 108 VAL H H 8.000 0.020 1 1189 108 108 VAL HA H 3.480 0.020 1 1190 108 108 VAL HB H 2.180 0.020 1 1191 108 108 VAL HG1 H 0.920 0.020 2 1192 108 108 VAL HG2 H 1.040 0.020 2 1193 108 108 VAL CA C 67.500 0.050 1 1194 108 108 VAL CB C 31.800 0.050 1 1195 108 108 VAL CG1 C 21.400 0.050 1 1196 108 108 VAL CG2 C 24.000 0.050 1 1197 108 108 VAL N N 116.300 0.050 1 1198 109 109 GLU H H 7.750 0.020 1 1199 109 109 GLU HA H 4.050 0.020 1 1200 109 109 GLU HB2 H 2.120 0.020 2 1201 109 109 GLU HB3 H 2.260 0.020 2 1202 109 109 GLU HG2 H 2.520 0.020 2 1203 109 109 GLU HG3 H 2.250 0.020 2 1204 109 109 GLU CA C 59.400 0.050 1 1205 109 109 GLU CB C 29.500 0.050 1 1206 109 109 GLU CG C 36.600 0.050 1 1207 109 109 GLU N N 119.100 0.050 1 1208 110 110 GLU H H 8.600 0.020 1 1209 110 110 GLU HA H 4.010 0.020 1 1210 110 110 GLU HB2 H 2.040 0.020 2 1211 110 110 GLU HB3 H 2.300 0.020 2 1212 110 110 GLU HG2 H 2.430 0.020 2 1213 110 110 GLU HG3 H 2.260 0.020 2 1214 110 110 GLU CA C 59.000 0.050 1 1215 110 110 GLU CB C 29.400 0.050 1 1216 110 110 GLU CG C 36.500 0.050 1 1217 110 110 GLU N N 118.500 0.050 1 1218 111 111 ILE H H 8.080 0.020 1 1219 111 111 ILE HA H 3.620 0.020 1 1220 111 111 ILE HB H 1.940 0.020 1 1221 111 111 ILE HG12 H 0.860 0.020 2 1222 111 111 ILE HG13 H 1.860 0.020 2 1223 111 111 ILE HG2 H 0.890 0.020 1 1224 111 111 ILE HD1 H 0.730 0.020 1 1225 111 111 ILE CA C 64.800 0.050 1 1226 111 111 ILE CB C 38.000 0.050 1 1227 111 111 ILE CG1 C 28.700 0.050 1 1228 111 111 ILE CG2 C 19.100 0.050 1 1229 111 111 ILE CD1 C 14.200 0.050 1 1230 111 111 ILE N N 118.300 0.050 1 1231 112 112 GLU H H 8.320 0.020 1 1232 112 112 GLU HA H 4.040 0.020 1 1233 112 112 GLU HB2 H 2.000 0.020 2 1234 112 112 GLU HB3 H 2.120 0.020 2 1235 112 112 GLU HG2 H 2.490 0.020 2 1236 112 112 GLU HG3 H 2.130 0.020 2 1237 112 112 GLU CA C 58.700 0.050 1 1238 112 112 GLU CB C 30.100 0.050 1 1239 112 112 GLU CG C 37.600 0.050 1 1240 112 112 GLU N N 117.900 0.050 1 1241 113 113 LYS H H 7.550 0.020 1 1242 113 113 LYS HA H 4.130 0.020 1 1243 113 113 LYS HB2 H 1.900 0.020 2 1244 113 113 LYS HB3 H 1.900 0.020 2 1245 113 113 LYS HG2 H 1.500 0.020 2 1246 113 113 LYS HG3 H 1.620 0.020 2 1247 113 113 LYS HD2 H 1.710 0.020 2 1248 113 113 LYS HD3 H 1.710 0.020 2 1249 113 113 LYS HE2 H 2.930 0.020 2 1250 113 113 LYS HE3 H 2.930 0.020 2 1251 113 113 LYS CA C 57.800 0.050 1 1252 113 113 LYS CB C 32.800 0.050 1 1253 113 113 LYS CG C 25.100 0.050 1 1254 113 113 LYS CD C 29.500 0.050 1 1255 113 113 LYS CE C 41.800 0.050 1 1256 113 113 LYS N N 118.300 0.050 1 1257 114 114 LYS H H 7.960 0.020 1 1258 114 114 LYS HA H 4.420 0.020 1 1259 114 114 LYS HB2 H 1.780 0.020 2 1260 114 114 LYS HB3 H 1.910 0.020 2 1261 114 114 LYS HG2 H 1.470 0.020 2 1262 114 114 LYS HG3 H 1.470 0.020 2 1263 114 114 LYS HD2 H 1.670 0.020 2 1264 114 114 LYS HD3 H 1.670 0.020 2 1265 114 114 LYS HE2 H 2.980 0.020 2 1266 114 114 LYS HE3 H 2.980 0.020 2 1267 114 114 LYS CA C 55.200 0.050 1 1268 114 114 LYS CB C 32.700 0.050 1 1269 114 114 LYS CG C 24.700 0.050 1 1270 114 114 LYS CD C 28.800 0.050 1 1271 114 114 LYS CE C 41.800 0.050 1 1272 114 114 LYS N N 120.600 0.050 1 1273 115 115 ASN H H 7.770 0.020 1 1274 115 115 ASN HA H 4.450 0.020 1 1275 115 115 ASN HB2 H 2.750 0.020 2 1276 115 115 ASN HB3 H 2.660 0.020 2 1277 115 115 ASN HD21 H 6.700 0.020 2 1278 115 115 ASN HD22 H 7.520 0.020 2 1279 115 115 ASN CA C 54.800 0.050 1 1280 115 115 ASN CB C 40.400 0.050 1 1281 115 115 ASN N N 124.700 0.050 1 1282 115 115 ASN ND2 N 111.900 0.050 1 stop_ save_