data_17651 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Histidine Phosphotransfer Domain of CheA ; _BMRB_accession_number 17651 _BMRB_flat_file_name bmr17651.str _Entry_type original _Submission_date 2011-05-16 _Accession_date 2011-05-16 _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 Vu Anh . . 2 Hamel Damon J. . 3 Zhou Hongjun . . 4 Dahlquist Frederick W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 707 "13C chemical shifts" 420 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-12 original author . stop_ _Original_release_date 2011-10-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure and dynamic properties of the complete histidine phosphotransfer domain of the chemotaxis specific histidine autokinase CheA from Thermotoga maritima.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21947914 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vu Anh . . 2 Hamel Damon J. . 3 Zhou Hongjun . . 4 Dahlquist Frederick W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 51 _Journal_issue 1-2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 49 _Page_last 55 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CheA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CheA $P1 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_P1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CheA _Molecular_mass 14948.087 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MMEEYLGVFVDETKEYLQNL NDTLLELEKNPEDMELINEA FRALHTLKGMAGTMGFSSMA KLCHTLENILDKARNSEIKI TSDLLDKIFAGVDMITRMVD KIVSEGSDDIGENIDVFSDT IKSFASSGKEKLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 GLU 4 GLU 5 TYR 6 LEU 7 GLY 8 VAL 9 PHE 10 VAL 11 ASP 12 GLU 13 THR 14 LYS 15 GLU 16 TYR 17 LEU 18 GLN 19 ASN 20 LEU 21 ASN 22 ASP 23 THR 24 LEU 25 LEU 26 GLU 27 LEU 28 GLU 29 LYS 30 ASN 31 PRO 32 GLU 33 ASP 34 MET 35 GLU 36 LEU 37 ILE 38 ASN 39 GLU 40 ALA 41 PHE 42 ARG 43 ALA 44 LEU 45 HIS 46 THR 47 LEU 48 LYS 49 GLY 50 MET 51 ALA 52 GLY 53 THR 54 MET 55 GLY 56 PHE 57 SER 58 SER 59 MET 60 ALA 61 LYS 62 LEU 63 CYS 64 HIS 65 THR 66 LEU 67 GLU 68 ASN 69 ILE 70 LEU 71 ASP 72 LYS 73 ALA 74 ARG 75 ASN 76 SER 77 GLU 78 ILE 79 LYS 80 ILE 81 THR 82 SER 83 ASP 84 LEU 85 LEU 86 ASP 87 LYS 88 ILE 89 PHE 90 ALA 91 GLY 92 VAL 93 ASP 94 MET 95 ILE 96 THR 97 ARG 98 MET 99 VAL 100 ASP 101 LYS 102 ILE 103 VAL 104 SER 105 GLU 106 GLY 107 SER 108 ASP 109 ASP 110 ILE 111 GLY 112 GLU 113 ASN 114 ILE 115 ASP 116 VAL 117 PHE 118 SER 119 ASP 120 THR 121 ILE 122 LYS 123 SER 124 PHE 125 ALA 126 SER 127 SER 128 GLY 129 LYS 130 GLU 131 LYS 132 LEU 133 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 PDB 1TQG "Chea Phosphotransferase Domain From Thermotoga Maritima" 75.94 105 100.00 100.00 6.03e-65 PDB 2LD6 "Solution Structure Of Histidine Phosphotransfer Domain Of Chea" 100.00 139 100.00 100.00 7.44e-89 GB AAA96387 "CheA [Thermotoga maritima]" 98.50 671 100.00 100.00 1.72e-82 GB AAD35784 "chemotaxis sensor histidine kinase CheA [Thermotoga maritima MSB8]" 98.50 671 100.00 100.00 1.58e-82 GB ABQ46257 "CheA signal transduction histidine kinase [Thermotoga petrophila RKU-1]" 96.99 671 97.67 97.67 5.24e-79 GB ACB08586 "CheA signal transduction histidine kinase [Thermotoga sp. RQ2]" 98.50 671 100.00 100.00 1.51e-82 GB ADA66595 "CheA signal transduction histidine kinase [Thermotoga naphthophila RKU-10]" 98.50 671 100.00 100.00 1.51e-82 REF NP_228511 "chemotaxis sensor histidine kinase CheA [Thermotoga maritima MSB8]" 98.50 671 100.00 100.00 1.58e-82 REF WP_004081040 "chemotaxis protein CheA [Thermotoga maritima]" 98.50 671 100.00 100.00 1.58e-82 REF WP_008192691 "MULTISPECIES: chemotaxis protein CheA [Thermotoga]" 98.50 671 99.24 100.00 5.05e-82 REF WP_011942905 "chemotaxis protein CheA [Thermotoga petrophila]" 96.99 671 97.67 97.67 5.24e-79 REF WP_012310403 "chemotaxis protein CheA [Thermotoga sp. RQ2]" 98.50 671 100.00 100.00 1.51e-82 SP Q56310 "RecName: Full=Chemotaxis protein CheA" 98.50 671 100.00 100.00 1.58e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $P1 'Thermotoga maritima' 2336 Bacteria . Thermotoga maritima 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 $P1 'recombinant technology' . Escherichia coli . pET22b(+) 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 H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' $P1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_4D_15N,13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N,13C NOESY' _Sample_label $sample_1 save_ save_4D_13C,13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C NOESY' _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' 0.05 . M pH 7.4 . pH pressure 1 . atm temperature 273 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' 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 CheA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 MET HA H 4.458 0.010 1 2 2 2 MET HB2 H 2.110 0.010 2 3 2 2 MET HB3 H 2.110 0.010 2 4 2 2 MET HG2 H 2.571 0.010 2 5 2 2 MET HG3 H 2.571 0.010 2 6 2 2 MET CA C 56.04 0.200 1 7 2 2 MET CB C 32.87 0.200 1 8 2 2 MET CG C 32.05 0.200 1 9 3 3 GLU H H 8.854 0.010 1 10 3 3 GLU HA H 4.109 0.010 1 11 3 3 GLU HB2 H 1.944 0.010 2 12 3 3 GLU HB3 H 2.073 0.010 2 13 3 3 GLU HG2 H 2.388 0.010 2 14 3 3 GLU HG3 H 2.388 0.010 2 15 3 3 GLU CA C 58.63 0.200 1 16 3 3 GLU CB C 29.84 0.200 1 17 3 3 GLU CG C 36.78 0.200 1 18 3 3 GLU N N 123.17 0.100 1 19 4 4 GLU H H 8.913 0.010 1 20 4 4 GLU HA H 4.103 0.010 1 21 4 4 GLU HB2 H 1.974 0.010 2 22 4 4 GLU HB3 H 2.058 0.010 2 23 4 4 GLU HG2 H 2.126 0.010 2 24 4 4 GLU HG3 H 2.208 0.010 2 25 4 4 GLU CA C 58.83 0.200 1 26 4 4 GLU CB C 29.57 0.200 1 27 4 4 GLU CG C 36.31 0.200 1 28 4 4 GLU N N 121.27 0.100 1 29 5 5 TYR H H 8.079 0.010 1 30 5 5 TYR HA H 4.576 0.010 1 31 5 5 TYR HB2 H 3.077 0.010 2 32 5 5 TYR HB3 H 3.200 0.010 2 33 5 5 TYR CA C 58.99 0.200 1 34 5 5 TYR CB C 38.11 0.200 1 35 5 5 TYR N N 118.07 0.100 1 36 6 6 LEU H H 7.683 0.010 1 37 6 6 LEU HA H 4.204 0.010 1 38 6 6 LEU HB2 H 1.631 0.010 2 39 6 6 LEU HB3 H 1.752 0.010 2 40 6 6 LEU HG H 1.594 0.010 1 41 6 6 LEU HD1 H 0.956 0.010 2 42 6 6 LEU HD2 H 1.042 0.010 2 43 6 6 LEU CA C 57.46 0.200 1 44 6 6 LEU CB C 42.28 0.200 1 45 6 6 LEU CG C 27.10 0.200 1 46 6 6 LEU CD1 C 24.78 0.200 2 47 6 6 LEU CD2 C 24.78 0.200 2 48 6 6 LEU N N 122.34 0.100 1 49 7 7 GLY H H 8.188 0.010 1 50 7 7 GLY HA2 H 3.736 0.010 2 51 7 7 GLY HA3 H 3.937 0.010 2 52 7 7 GLY CA C 47.66 0.200 1 53 7 7 GLY N N 106.71 0.100 1 54 8 8 VAL H H 7.738 0.010 1 55 8 8 VAL HA H 3.918 0.010 1 56 8 8 VAL HB H 2.095 0.010 1 57 8 8 VAL HG1 H 1.003 0.010 2 58 8 8 VAL HG2 H 1.089 0.010 2 59 8 8 VAL CA C 65.80 0.200 1 60 8 8 VAL CB C 31.92 0.200 1 61 8 8 VAL CG1 C 21.41 0.200 1 62 8 8 VAL CG2 C 22.21 0.200 1 63 8 8 VAL N N 121.04 0.100 1 64 9 9 PHE H H 7.781 0.010 1 65 9 9 PHE HA H 4.407 0.010 1 66 9 9 PHE HB2 H 3.409 0.010 2 67 9 9 PHE HB3 H 3.409 0.010 2 68 9 9 PHE CA C 61.03 0.200 1 69 9 9 PHE CB C 39.05 0.200 1 70 9 9 PHE N N 120.69 0.100 1 71 10 10 VAL H H 8.766 0.010 1 72 10 10 VAL HA H 3.095 0.010 1 73 10 10 VAL HB H 2.180 0.010 1 74 10 10 VAL HG1 H 0.826 0.010 2 75 10 10 VAL HG2 H 1.103 0.010 2 76 10 10 VAL CA C 67.69 0.200 1 77 10 10 VAL CB C 31.53 0.200 1 78 10 10 VAL CG1 C 21.42 0.200 1 79 10 10 VAL CG2 C 23.67 0.200 1 80 10 10 VAL N N 122.25 0.100 1 81 11 11 ASP H H 8.027 0.010 1 82 11 11 ASP HA H 4.287 0.010 1 83 11 11 ASP HB2 H 2.633 0.012 2 84 11 11 ASP HB3 H 2.774 0.010 2 85 11 11 ASP CA C 57.89 0.200 1 86 11 11 ASP CB C 40.26 0.200 1 87 11 11 ASP N N 120.17 0.100 1 88 12 12 GLU H H 8.535 0.010 1 89 12 12 GLU HA H 4.002 0.010 1 90 12 12 GLU HB2 H 1.908 0.010 2 91 12 12 GLU HB3 H 2.094 0.010 2 92 12 12 GLU HG2 H 2.200 0.010 2 93 12 12 GLU HG3 H 2.539 0.010 2 94 12 12 GLU CA C 59.72 0.200 1 95 12 12 GLU CB C 30.06 0.200 1 96 12 12 GLU CG C 37.22 0.200 1 97 12 12 GLU N N 119.62 0.100 1 98 13 13 THR H H 8.343 0.010 1 99 13 13 THR HA H 3.740 0.036 1 100 13 13 THR HB H 4.592 0.010 1 101 13 13 THR HG2 H 0.751 0.010 2 102 13 13 THR CA C 67.52 0.200 1 103 13 13 THR CB C 68.70 0.200 1 104 13 13 THR CG2 C 22.43 0.200 1 105 13 13 THR N N 116.38 0.100 1 106 14 14 LYS H H 8.354 0.010 1 107 14 14 LYS HA H 3.831 0.010 1 108 14 14 LYS HB2 H 1.786 0.013 2 109 14 14 LYS HB3 H 1.930 0.010 2 110 14 14 LYS HG2 H 1.312 0.010 2 111 14 14 LYS HG3 H 1.713 0.010 2 112 14 14 LYS HD2 H 1.620 0.012 2 113 14 14 LYS HD3 H 1.620 0.012 2 114 14 14 LYS HE2 H 2.791 0.010 2 115 14 14 LYS HE3 H 2.791 0.010 2 116 14 14 LYS CA C 61.00 0.200 1 117 14 14 LYS CB C 32.10 0.200 1 118 14 14 LYS CG C 26.79 0.200 1 119 14 14 LYS CD C 29.56 0.200 1 120 14 14 LYS CE C 41.76 0.200 1 121 14 14 LYS N N 119.81 0.100 1 122 15 15 GLU H H 7.460 0.010 1 123 15 15 GLU HA H 4.036 0.010 1 124 15 15 GLU HB2 H 1.986 0.010 2 125 15 15 GLU HB3 H 1.986 0.010 2 126 15 15 GLU HG2 H 2.050 0.010 2 127 15 15 GLU HG3 H 2.218 0.010 2 128 15 15 GLU CA C 59.64 0.200 1 129 15 15 GLU CB C 29.22 0.200 1 130 15 15 GLU CG C 35.77 0.200 1 131 15 15 GLU N N 120.75 0.100 1 132 16 16 TYR H H 8.110 0.010 1 133 16 16 TYR HA H 4.221 0.010 1 134 16 16 TYR HB2 H 2.823 0.010 2 135 16 16 TYR HB3 H 3.085 0.010 2 136 16 16 TYR CA C 62.50 0.200 1 137 16 16 TYR CB C 38.48 0.200 1 138 16 16 TYR N N 118.62 0.100 1 139 17 17 LEU H H 8.917 0.010 1 140 17 17 LEU HA H 4.005 0.010 1 141 17 17 LEU HB2 H 1.453 0.010 2 142 17 17 LEU HB3 H 1.850 0.010 2 143 17 17 LEU HG H 1.729 0.010 1 144 17 17 LEU HD1 H 0.777 0.010 2 145 17 17 LEU HD2 H 0.786 0.011 2 146 17 17 LEU CA C 58.29 0.200 1 147 17 17 LEU CB C 41.81 0.200 1 148 17 17 LEU CG C 27.08 0.200 1 149 17 17 LEU CD1 C 23.01 0.200 1 150 17 17 LEU CD2 C 25.56 0.200 1 151 17 17 LEU N N 119.88 0.100 1 152 18 18 GLN H H 7.980 0.010 1 153 18 18 GLN HA H 4.047 0.010 1 154 18 18 GLN HB2 H 2.195 0.010 2 155 18 18 GLN HB3 H 2.195 0.010 2 156 18 18 GLN HG2 H 2.391 0.010 2 157 18 18 GLN HG3 H 2.391 0.010 2 158 18 18 GLN HE21 H 6.835 0.010 2 159 18 18 GLN HE22 H 7.681 0.010 2 160 18 18 GLN CA C 59.12 0.200 1 161 18 18 GLN CB C 28.21 0.200 1 162 18 18 GLN CG C 33.83 0.200 1 163 18 18 GLN N N 120.94 0.100 1 164 18 18 GLN NE2 N 113.92 0.100 1 165 19 19 ASN H H 7.930 0.010 1 166 19 19 ASN HA H 4.510 0.010 1 167 19 19 ASN HB2 H 2.927 0.010 2 168 19 19 ASN HB3 H 2.927 0.010 2 169 19 19 ASN CA C 56.21 0.200 1 170 19 19 ASN CB C 38.38 0.200 1 171 19 19 ASN N N 117.81 0.100 1 172 20 20 LEU H H 8.779 0.010 1 173 20 20 LEU HA H 4.113 0.010 1 174 20 20 LEU HB2 H 1.566 0.010 2 175 20 20 LEU HB3 H 2.020 0.010 2 176 20 20 LEU HG H 1.528 0.015 1 177 20 20 LEU HD1 H 0.811 0.010 2 178 20 20 LEU HD2 H 0.919 0.010 2 179 20 20 LEU CA C 57.99 0.200 1 180 20 20 LEU CB C 42.11 0.200 1 181 20 20 LEU CG C 27.15 0.200 1 182 20 20 LEU CD1 C 27.16 0.200 1 183 20 20 LEU CD2 C 23.18 0.200 1 184 20 20 LEU N N 122.58 0.100 1 185 21 21 ASN H H 8.401 0.010 1 186 21 21 ASN HA H 4.328 0.010 1 187 21 21 ASN HB2 H 2.861 0.011 2 188 21 21 ASN HB3 H 2.861 0.011 2 189 21 21 ASN CA C 57.86 0.200 1 190 21 21 ASN CB C 39.25 0.200 1 191 21 21 ASN N N 118.35 0.100 1 192 22 22 ASP H H 7.971 0.010 1 193 22 22 ASP HA H 4.468 0.010 1 194 22 22 ASP HB2 H 2.741 0.010 2 195 22 22 ASP HB3 H 2.912 0.010 2 196 22 22 ASP CA C 57.92 0.200 1 197 22 22 ASP CB C 40.08 0.200 1 198 22 22 ASP N N 118.34 0.100 1 199 23 23 THR H H 8.461 0.010 1 200 23 23 THR HA H 3.898 0.010 1 201 23 23 THR HB H 4.292 0.010 1 202 23 23 THR HG2 H 1.243 0.010 2 203 23 23 THR CA C 67.33 0.200 1 204 23 23 THR CB C 68.79 0.200 1 205 23 23 THR CG2 C 23.61 0.200 1 206 23 23 THR N N 118.93 0.100 1 207 24 24 LEU H H 8.765 0.010 1 208 24 24 LEU HA H 3.920 0.010 1 209 24 24 LEU HB2 H 0.968 0.010 2 210 24 24 LEU HB3 H 1.913 0.010 2 211 24 24 LEU HG H 1.797 0.010 1 212 24 24 LEU HD1 H 0.462 0.010 2 213 24 24 LEU HD2 H 0.418 0.010 2 214 24 24 LEU CA C 58.14 0.200 1 215 24 24 LEU CB C 41.89 0.200 1 216 24 24 LEU CG C 26.65 0.200 1 217 24 24 LEU CD1 C 22.09 0.200 1 218 24 24 LEU CD2 C 26.61 0.200 1 219 24 24 LEU N N 121.41 0.116 1 220 25 25 LEU H H 8.167 0.010 1 221 25 25 LEU HA H 4.357 0.016 1 222 25 25 LEU HB2 H 1.549 0.010 2 223 25 25 LEU HB3 H 2.096 0.010 2 224 25 25 LEU HG H 2.021 0.010 1 225 25 25 LEU HD1 H 0.916 0.010 2 226 25 25 LEU HD2 H 0.961 0.010 2 227 25 25 LEU CA C 58.20 0.200 1 228 25 25 LEU CB C 41.92 0.200 1 229 25 25 LEU CG C 27.09 0.200 1 230 25 25 LEU CD1 C 23.18 0.200 1 231 25 25 LEU CD2 C 25.98 0.200 1 232 25 25 LEU N N 118.84 0.100 1 233 26 26 GLU H H 7.531 0.010 1 234 26 26 GLU HA H 4.206 0.010 1 235 26 26 GLU HB2 H 2.236 0.012 2 236 26 26 GLU HB3 H 2.236 0.012 2 237 26 26 GLU HG2 H 2.419 0.010 2 238 26 26 GLU HG3 H 2.419 0.010 2 239 26 26 GLU CA C 58.76 0.200 1 240 26 26 GLU CB C 29.75 0.200 1 241 26 26 GLU CG C 36.15 0.200 1 242 26 26 GLU N N 118.77 0.100 1 243 27 27 LEU H H 8.818 0.010 1 244 27 27 LEU HA H 4.026 0.010 1 245 27 27 LEU HB2 H 1.540 0.010 2 246 27 27 LEU HB3 H 1.869 0.010 2 247 27 27 LEU HG H 1.562 0.016 1 248 27 27 LEU HD1 H 0.763 0.011 2 249 27 27 LEU HD2 H 0.919 0.026 2 250 27 27 LEU CA C 57.12 0.200 1 251 27 27 LEU CB C 42.51 0.200 1 252 27 27 LEU CG C 27.17 0.200 1 253 27 27 LEU CD1 C 26.03 0.200 1 254 27 27 LEU CD2 C 25.02 0.200 1 255 27 27 LEU N N 125.78 0.100 1 256 28 28 GLU H H 8.000 0.010 1 257 28 28 GLU HA H 3.743 0.010 1 258 28 28 GLU HB2 H 2.225 0.010 2 259 28 28 GLU HB3 H 2.225 0.010 2 260 28 28 GLU HG2 H 2.259 0.010 2 261 28 28 GLU HG3 H 2.402 0.011 2 262 28 28 GLU CA C 59.18 0.200 1 263 28 28 GLU CB C 29.94 0.200 1 264 28 28 GLU CG C 36.42 0.200 1 265 28 28 GLU N N 116.58 0.100 1 266 29 29 LYS H H 6.886 0.010 1 267 29 29 LYS HA H 4.152 0.010 1 268 29 29 LYS HB2 H 1.946 0.010 2 269 29 29 LYS HB3 H 1.946 0.010 2 270 29 29 LYS HG2 H 1.494 0.010 2 271 29 29 LYS HG3 H 1.676 0.010 2 272 29 29 LYS HD2 H 1.720 0.010 2 273 29 29 LYS HD3 H 1.720 0.010 2 274 29 29 LYS HE2 H 2.955 0.010 2 275 29 29 LYS HE3 H 2.955 0.010 2 276 29 29 LYS CA C 57.51 0.200 1 277 29 29 LYS CB C 33.49 0.200 1 278 29 29 LYS CG C 25.34 0.200 1 279 29 29 LYS CD C 29.56 0.200 1 280 29 29 LYS CE C 42.23 0.200 1 281 29 29 LYS N N 114.11 0.100 1 282 30 30 ASN H H 7.462 0.010 1 283 30 30 ASN HA H 5.040 0.010 1 284 30 30 ASN HB2 H 2.690 0.010 2 285 30 30 ASN HB3 H 2.927 0.010 2 286 30 30 ASN HD21 H 6.956 0.010 2 287 30 30 ASN HD22 H 7.773 0.010 2 288 30 30 ASN CA C 51.41 0.200 1 289 30 30 ASN CB C 39.33 0.200 1 290 30 30 ASN N N 114.91 0.100 1 291 30 30 ASN ND2 N 112.73 0.100 1 292 31 31 PRO HA H 4.520 0.010 1 293 31 31 PRO HB2 H 2.087 0.010 2 294 31 31 PRO HB3 H 2.087 0.010 2 295 31 31 PRO HG2 H 1.896 0.010 2 296 31 31 PRO HG3 H 2.007 0.010 2 297 31 31 PRO HD2 H 3.414 0.010 2 298 31 31 PRO HD3 H 3.414 0.010 2 299 31 31 PRO CA C 65.05 0.200 1 300 31 31 PRO CB C 32.12 0.200 1 301 31 31 PRO CG C 27.17 0.200 1 302 31 31 PRO CD C 50.25 0.200 1 303 32 32 GLU H H 7.589 0.010 1 304 32 32 GLU HA H 4.337 0.010 1 305 32 32 GLU HB2 H 1.855 0.010 2 306 32 32 GLU HB3 H 2.323 0.010 2 307 32 32 GLU HG2 H 2.216 0.010 2 308 32 32 GLU HG3 H 2.216 0.010 2 309 32 32 GLU CA C 55.15 0.200 1 310 32 32 GLU CB C 30.00 0.200 1 311 32 32 GLU CG C 37.31 0.200 1 312 32 32 GLU N N 114.31 0.100 1 313 33 33 ASP H H 7.392 0.010 1 314 33 33 ASP HA H 4.439 0.010 1 315 33 33 ASP HB2 H 2.571 0.010 2 316 33 33 ASP HB3 H 3.160 0.010 2 317 33 33 ASP CA C 54.75 0.200 1 318 33 33 ASP CB C 41.42 0.200 1 319 33 33 ASP N N 120.30 0.100 1 320 34 34 MET H H 8.598 0.010 1 321 34 34 MET HA H 4.338 0.010 1 322 34 34 MET HB2 H 1.976 0.010 2 323 34 34 MET HB3 H 2.195 0.010 2 324 34 34 MET HG2 H 2.665 0.010 2 325 34 34 MET HG3 H 2.846 0.010 2 326 34 34 MET HE H 2.118 0.010 1 327 34 34 MET CA C 56.75 0.200 1 328 34 34 MET CB C 32.09 0.200 1 329 34 34 MET CG C 32.82 0.200 1 330 34 34 MET CE C 17.38 0.200 1 331 34 34 MET N N 126.81 0.100 1 332 35 35 GLU H H 8.431 0.010 1 333 35 35 GLU HA H 4.221 0.010 1 334 35 35 GLU HB2 H 2.119 0.010 2 335 35 35 GLU HB3 H 2.254 0.010 2 336 35 35 GLU HG2 H 2.273 0.010 2 337 35 35 GLU HG3 H 2.388 0.010 2 338 35 35 GLU CA C 59.64 0.200 1 339 35 35 GLU CB C 28.90 0.200 1 340 35 35 GLU CG C 36.63 0.200 1 341 35 35 GLU N N 120.95 0.100 1 342 36 36 LEU H H 7.737 0.010 1 343 36 36 LEU HA H 4.109 0.010 1 344 36 36 LEU HB2 H 1.211 0.010 2 345 36 36 LEU HB3 H 2.111 0.010 2 346 36 36 LEU HG H 1.711 0.011 1 347 36 36 LEU HD1 H 0.954 0.010 2 348 36 36 LEU HD2 H 0.974 0.010 2 349 36 36 LEU CA C 57.50 0.200 1 350 36 36 LEU CB C 42.87 0.200 1 351 36 36 LEU CG C 27.07 0.200 1 352 36 36 LEU CD1 C 22.67 0.200 1 353 36 36 LEU CD2 C 26.50 0.200 1 354 36 36 LEU N N 120.89 0.100 1 355 37 37 ILE H H 8.011 0.010 1 356 37 37 ILE HA H 3.366 0.010 1 357 37 37 ILE HB H 1.867 0.010 1 358 37 37 ILE HG12 H 0.581 0.010 2 359 37 37 ILE HG13 H 1.972 0.010 2 360 37 37 ILE HG2 H 0.840 0.010 2 361 37 37 ILE HD1 H 0.813 0.014 2 362 37 37 ILE CA C 66.86 0.200 1 363 37 37 ILE CB C 38.08 0.200 1 364 37 37 ILE CG1 C 31.12 0.200 1 365 37 37 ILE CG2 C 19.20 0.200 1 366 37 37 ILE CD1 C 13.18 0.200 1 367 37 37 ILE N N 119.36 0.100 1 368 38 38 ASN H H 8.269 0.010 1 369 38 38 ASN HA H 4.352 0.010 1 370 38 38 ASN HB2 H 2.725 0.010 2 371 38 38 ASN HB3 H 3.031 0.010 2 372 38 38 ASN CA C 57.50 0.200 1 373 38 38 ASN CB C 39.20 0.200 1 374 38 38 ASN N N 116.99 0.100 1 375 39 39 GLU H H 8.160 0.010 1 376 39 39 GLU HA H 4.233 0.010 1 377 39 39 GLU HB2 H 2.141 0.010 2 378 39 39 GLU HB3 H 2.276 0.010 2 379 39 39 GLU HG2 H 2.374 0.013 2 380 39 39 GLU HG3 H 2.420 0.010 2 381 39 39 GLU CA C 59.43 0.200 1 382 39 39 GLU CB C 29.46 0.200 1 383 39 39 GLU CG C 35.91 0.200 1 384 39 39 GLU N N 121.35 0.100 1 385 40 40 ALA H H 8.396 0.010 1 386 40 40 ALA HA H 4.087 0.010 1 387 40 40 ALA HB H 1.321 0.010 1 388 40 40 ALA CA C 55.18 0.200 1 389 40 40 ALA CB C 17.67 0.200 1 390 40 40 ALA N N 123.19 0.100 1 391 41 41 PHE H H 8.571 0.010 1 392 41 41 PHE HA H 3.860 0.010 1 393 41 41 PHE HB2 H 2.965 0.010 2 394 41 41 PHE HB3 H 3.408 0.010 2 395 41 41 PHE CA C 62.63 0.200 1 396 41 41 PHE CB C 39.19 0.200 1 397 41 41 PHE N N 117.69 0.100 1 398 42 42 ARG H H 8.596 0.010 1 399 42 42 ARG HA H 3.663 0.010 1 400 42 42 ARG HB2 H 1.976 0.010 2 401 42 42 ARG HB3 H 2.054 0.010 2 402 42 42 ARG HG2 H 1.598 0.010 2 403 42 42 ARG HG3 H 1.982 0.010 2 404 42 42 ARG HD2 H 3.269 0.010 2 405 42 42 ARG HD3 H 3.269 0.010 2 406 42 42 ARG CA C 60.02 0.200 1 407 42 42 ARG CB C 30.48 0.200 1 408 42 42 ARG CG C 28.16 0.200 1 409 42 42 ARG CD C 43.48 0.200 1 410 42 42 ARG N N 119.05 0.100 1 411 43 43 ALA H H 7.903 0.010 1 412 43 43 ALA HA H 4.040 0.010 1 413 43 43 ALA HB H 1.622 0.010 1 414 43 43 ALA CA C 55.77 0.200 1 415 43 43 ALA CB C 19.09 0.200 1 416 43 43 ALA N N 122.23 0.100 1 417 44 44 LEU H H 7.767 0.010 1 418 44 44 LEU HA H 3.871 0.016 1 419 44 44 LEU HB2 H 1.292 0.010 2 420 44 44 LEU HB3 H 1.799 0.014 2 421 44 44 LEU HG H 1.662 0.010 1 422 44 44 LEU HD1 H 0.732 0.010 2 423 44 44 LEU HD2 H 0.865 0.010 2 424 44 44 LEU CA C 58.46 0.200 1 425 44 44 LEU CB C 41.83 0.200 1 426 44 44 LEU CG C 28.33 0.200 1 427 44 44 LEU CD1 C 26.07 0.200 1 428 44 44 LEU CD2 C 24.15 0.200 1 429 44 44 LEU N N 118.24 0.100 1 430 45 45 HIS H H 8.789 0.010 1 431 45 45 HIS HA H 4.169 0.010 1 432 45 45 HIS HB2 H 2.267 0.010 2 433 45 45 HIS HB3 H 2.853 0.010 2 434 45 45 HIS CA C 59.48 0.200 1 435 45 45 HIS CB C 28.59 0.200 1 436 45 45 HIS N N 119.50 0.100 1 437 46 46 THR H H 8.070 0.010 1 438 46 46 THR HA H 3.682 0.010 1 439 46 46 THR HB H 3.855 0.010 1 440 46 46 THR HG2 H 0.820 0.010 2 441 46 46 THR CA C 66.89 0.200 1 442 46 46 THR CB C 68.56 0.200 1 443 46 46 THR CG2 C 21.18 0.250 1 444 46 46 THR N N 118.15 0.100 1 445 47 47 LEU H H 8.237 0.010 1 446 47 47 LEU HA H 3.948 0.010 1 447 47 47 LEU HB2 H 1.471 0.010 2 448 47 47 LEU HB3 H 1.945 0.010 2 449 47 47 LEU HG H 1.646 0.010 1 450 47 47 LEU HD1 H 0.733 0.010 2 451 47 47 LEU HD2 H 0.890 0.010 2 452 47 47 LEU CA C 58.43 0.200 1 453 47 47 LEU CB C 43.53 0.200 1 454 47 47 LEU CG C 27.11 0.200 1 455 47 47 LEU CD1 C 25.84 0.200 1 456 47 47 LEU CD2 C 24.88 0.200 1 457 47 47 LEU N N 123.42 0.100 1 458 48 48 LYS H H 8.354 0.010 1 459 48 48 LYS HA H 3.681 0.010 1 460 48 48 LYS HB2 H 1.716 0.010 2 461 48 48 LYS HB3 H 1.893 0.010 2 462 48 48 LYS HG2 H 1.244 0.010 2 463 48 48 LYS HG3 H 1.661 0.010 2 464 48 48 LYS HD2 H 1.480 0.010 2 465 48 48 LYS HD3 H 1.609 0.010 2 466 48 48 LYS HE2 H 2.599 0.010 2 467 48 48 LYS HE3 H 2.712 0.010 2 468 48 48 LYS CA C 60.70 0.200 1 469 48 48 LYS CB C 32.23 0.250 1 470 48 48 LYS CG C 24.13 0.200 1 471 48 48 LYS CD C 29.32 0.200 1 472 48 48 LYS CE C 41.23 0.200 1 473 48 48 LYS N N 118.91 0.100 1 474 49 49 GLY H H 7.396 0.010 1 475 49 49 GLY HA2 H 3.739 0.010 2 476 49 49 GLY HA3 H 3.920 0.010 2 477 49 49 GLY CA C 47.07 0.200 1 478 49 49 GLY N N 106.28 0.100 1 479 50 50 MET H H 8.085 0.010 1 480 50 50 MET HA H 4.134 0.010 1 481 50 50 MET HB2 H 2.222 0.010 2 482 50 50 MET HB3 H 2.399 0.010 2 483 50 50 MET HG2 H 2.607 0.010 2 484 50 50 MET HG3 H 2.607 0.010 2 485 50 50 MET HE H 1.981 0.010 1 486 50 50 MET CA C 59.38 0.200 1 487 50 50 MET CB C 34.29 0.200 1 488 50 50 MET CG C 31.19 0.200 1 489 50 50 MET CE C 16.59 0.200 1 490 50 50 MET N N 122.50 0.100 1 491 51 51 ALA H H 8.765 0.010 1 492 51 51 ALA HA H 4.164 0.010 1 493 51 51 ALA HB H 1.717 0.010 1 494 51 51 ALA CA C 55.85 0.200 1 495 51 51 ALA CB C 17.61 0.200 1 496 51 51 ALA N N 120.67 0.100 1 497 52 52 GLY H H 8.357 0.010 1 498 52 52 GLY HA2 H 3.631 0.010 2 499 52 52 GLY HA3 H 3.974 0.010 2 500 52 52 GLY CA C 46.92 0.200 1 501 52 52 GLY N N 104.36 0.100 1 502 53 53 THR H H 8.098 0.010 1 503 53 53 THR HA H 3.897 0.010 1 504 53 53 THR HB H 4.222 0.010 1 505 53 53 THR HG2 H 1.187 0.010 2 506 53 53 THR CA C 66.15 0.200 1 507 53 53 THR CB C 68.91 0.200 1 508 53 53 THR CG2 C 21.81 0.200 1 509 53 53 THR N N 119.12 0.100 1 510 54 54 MET H H 7.183 0.010 1 511 54 54 MET HA H 4.287 0.010 1 512 54 54 MET HB2 H 1.802 0.010 2 513 54 54 MET HB3 H 2.249 0.010 2 514 54 54 MET HG2 H 1.804 0.010 2 515 54 54 MET HG3 H 2.238 0.010 2 516 54 54 MET HE H 1.879 0.010 1 517 54 54 MET CA C 54.10 0.200 1 518 54 54 MET CB C 32.67 0.200 1 519 54 54 MET CG C 32.67 0.200 1 520 54 54 MET CE C 16.97 0.200 1 521 54 54 MET N N 116.79 0.100 1 522 55 55 GLY H H 7.334 0.010 1 523 55 55 GLY HA2 H 3.605 0.010 2 524 55 55 GLY HA3 H 3.869 0.010 2 525 55 55 GLY CA C 45.42 0.200 1 526 55 55 GLY N N 105.29 0.100 1 527 56 56 PHE H H 7.809 0.010 1 528 56 56 PHE HA H 4.919 0.010 1 529 56 56 PHE HB2 H 2.671 0.010 2 530 56 56 PHE HB3 H 3.461 0.010 2 531 56 56 PHE CA C 56.49 0.200 1 532 56 56 PHE CB C 37.35 0.200 1 533 56 56 PHE N N 121.69 0.100 1 534 57 57 SER H H 8.099 0.010 1 535 57 57 SER HA H 4.075 0.010 1 536 57 57 SER HB2 H 3.926 0.010 2 537 57 57 SER HB3 H 3.926 0.010 2 538 57 57 SER CA C 61.46 0.200 1 539 57 57 SER CB C 63.41 0.200 1 540 57 57 SER N N 117.78 0.100 1 541 58 58 SER H H 9.404 0.010 1 542 58 58 SER HA H 4.353 0.010 1 543 58 58 SER HB2 H 3.730 0.010 2 544 58 58 SER HB3 H 3.971 0.010 2 545 58 58 SER CA C 62.81 0.200 1 546 58 58 SER CB C 62.02 0.200 1 547 58 58 SER N N 123.89 0.100 1 548 59 59 MET H H 9.223 0.010 1 549 59 59 MET HA H 3.995 0.010 1 550 59 59 MET HB2 H 2.240 0.012 2 551 59 59 MET HB3 H 2.240 0.012 2 552 59 59 MET HG2 H 2.086 0.010 2 553 59 59 MET HG3 H 2.653 0.011 2 554 59 59 MET HE H 1.950 0.010 1 555 59 59 MET CA C 60.34 0.200 1 556 59 59 MET CB C 32.16 0.200 1 557 59 59 MET CG C 33.69 0.200 1 558 59 59 MET CE C 18.81 0.200 1 559 59 59 MET N N 124.38 0.100 1 560 60 60 ALA H H 8.772 0.010 1 561 60 60 ALA HA H 3.908 0.010 1 562 60 60 ALA HB H 1.410 0.010 1 563 60 60 ALA CA C 56.71 0.200 1 564 60 60 ALA CB C 17.73 0.200 1 565 60 60 ALA N N 121.38 0.100 1 566 61 61 LYS H H 7.856 0.010 1 567 61 61 LYS HA H 4.136 0.010 1 568 61 61 LYS HB2 H 1.996 0.013 2 569 61 61 LYS HB3 H 2.056 0.010 2 570 61 61 LYS HG2 H 1.391 0.010 2 571 61 61 LYS HG3 H 1.624 0.010 2 572 61 61 LYS HD2 H 1.695 0.010 2 573 61 61 LYS HD3 H 1.713 0.010 2 574 61 61 LYS HE2 H 2.909 0.010 2 575 61 61 LYS HE3 H 2.909 0.010 2 576 61 61 LYS CA C 59.78 0.200 1 577 61 61 LYS CB C 32.51 0.200 1 578 61 61 LYS CG C 25.23 0.200 1 579 61 61 LYS CD C 29.68 0.200 1 580 61 61 LYS CE C 41.84 0.200 1 581 61 61 LYS N N 118.80 0.100 1 582 62 62 LEU H H 8.321 0.010 1 583 62 62 LEU HA H 4.150 0.010 1 584 62 62 LEU HB2 H 1.531 0.010 2 585 62 62 LEU HB3 H 1.967 0.010 2 586 62 62 LEU HG H 1.495 0.010 1 587 62 62 LEU HD1 H 0.918 0.010 2 588 62 62 LEU HD2 H 1.008 0.010 2 589 62 62 LEU CA C 58.26 0.200 1 590 62 62 LEU CB C 41.89 0.200 1 591 62 62 LEU CG C 27.49 0.200 1 592 62 62 LEU CD1 C 24.03 0.200 1 593 62 62 LEU CD2 C 27.86 0.200 1 594 62 62 LEU N N 121.86 0.100 1 595 63 63 CYS H H 8.573 0.010 1 596 63 63 CYS HA H 3.976 0.010 1 597 63 63 CYS HB2 H 2.744 0.010 2 598 63 63 CYS HB3 H 3.065 0.010 2 599 63 63 CYS CA C 65.32 0.200 1 600 63 63 CYS CB C 26.61 0.200 1 601 63 63 CYS N N 115.87 0.100 1 602 64 64 HIS H H 8.708 0.010 1 603 64 64 HIS HA H 4.395 0.010 1 604 64 64 HIS HB2 H 3.130 0.010 2 605 64 64 HIS HB3 H 3.518 0.010 2 606 64 64 HIS CA C 58.99 0.200 1 607 64 64 HIS CB C 31.13 0.200 1 608 64 64 HIS N N 119.59 0.100 1 609 65 65 THR H H 8.485 0.010 1 610 65 65 THR HA H 3.858 0.010 1 611 65 65 THR HB H 4.593 0.010 1 612 65 65 THR HG2 H 1.328 0.010 2 613 65 65 THR CA C 66.89 0.200 1 614 65 65 THR CB C 69.01 0.200 1 615 65 65 THR CG2 C 22.15 0.200 1 616 65 65 THR N N 116.83 0.100 1 617 66 66 LEU H H 7.797 0.010 1 618 66 66 LEU HA H 4.081 0.010 1 619 66 66 LEU HB2 H 1.333 0.010 2 620 66 66 LEU HB3 H 2.035 0.010 2 621 66 66 LEU HG H 2.078 0.010 1 622 66 66 LEU HD1 H 0.863 0.010 2 623 66 66 LEU HD2 H 0.998 0.027 2 624 66 66 LEU CA C 57.91 0.200 1 625 66 66 LEU CB C 43.27 0.200 1 626 66 66 LEU CG C 27.15 0.200 1 627 66 66 LEU CD1 C 26.34 0.200 1 628 66 66 LEU CD2 C 23.74 0.200 1 629 66 66 LEU N N 119.14 0.100 1 630 67 67 GLU H H 9.165 0.010 1 631 67 67 GLU HA H 3.798 0.010 1 632 67 67 GLU HB2 H 2.020 0.010 2 633 67 67 GLU HB3 H 2.272 0.010 2 634 67 67 GLU HG2 H 1.989 0.010 2 635 67 67 GLU HG3 H 2.439 0.010 2 636 67 67 GLU CA C 60.22 0.200 1 637 67 67 GLU CB C 29.06 0.200 1 638 67 67 GLU CG C 36.49 0.200 1 639 67 67 GLU N N 121.63 0.100 1 640 68 68 ASN H H 8.308 0.010 1 641 68 68 ASN HA H 4.574 0.010 1 642 68 68 ASN HB2 H 2.724 0.013 2 643 68 68 ASN HB3 H 2.772 0.010 2 644 68 68 ASN CA C 56.58 0.200 1 645 68 68 ASN CB C 38.96 0.200 1 646 68 68 ASN N N 117.28 0.100 1 647 69 69 ILE H H 7.370 0.010 1 648 69 69 ILE HA H 3.921 0.015 1 649 69 69 ILE HB H 2.029 0.017 1 650 69 69 ILE HG12 H 1.473 0.022 2 651 69 69 ILE HG13 H 1.473 0.022 2 652 69 69 ILE HG2 H 0.913 0.010 2 653 69 69 ILE HD1 H 0.801 0.010 2 654 69 69 ILE CA C 62.59 0.200 1 655 69 69 ILE CB C 37.17 0.200 1 656 69 69 ILE CG1 C 28.88 0.200 1 657 69 69 ILE CG2 C 18.82 0.200 1 658 69 69 ILE CD1 C 12.81 0.200 1 659 69 69 ILE N N 119.06 0.100 1 660 70 70 LEU H H 7.781 0.010 1 661 70 70 LEU HA H 4.073 0.010 1 662 70 70 LEU HB2 H 1.636 0.010 2 663 70 70 LEU HB3 H 2.174 0.010 2 664 70 70 LEU HG H 1.767 0.010 1 665 70 70 LEU HD1 H 0.767 0.010 2 666 70 70 LEU HD2 H 0.850 0.023 2 667 70 70 LEU CA C 56.75 0.200 1 668 70 70 LEU CB C 40.78 0.200 1 669 70 70 LEU CG C 28.40 0.200 1 670 70 70 LEU CD1 C 22.61 0.200 1 671 70 70 LEU CD2 C 26.21 0.200 1 672 70 70 LEU N N 121.04 0.100 1 673 71 71 ASP H H 9.049 0.010 1 674 71 71 ASP HA H 4.053 0.010 1 675 71 71 ASP HB2 H 2.910 0.011 2 676 71 71 ASP HB3 H 3.031 0.010 2 677 71 71 ASP CA C 56.82 0.200 1 678 71 71 ASP CB C 41.74 0.200 1 679 71 71 ASP N N 121.88 0.100 1 680 72 72 LYS H H 7.728 0.010 1 681 72 72 LYS HA H 4.082 0.010 1 682 72 72 LYS HB2 H 1.591 0.010 2 683 72 72 LYS HB3 H 2.088 0.010 2 684 72 72 LYS HG2 H 1.533 0.021 2 685 72 72 LYS HG3 H 1.762 0.010 2 686 72 72 LYS HD2 H 1.584 0.010 2 687 72 72 LYS HD3 H 1.584 0.010 2 688 72 72 LYS HE2 H 2.954 0.010 2 689 72 72 LYS HE3 H 2.954 0.010 2 690 72 72 LYS CA C 59.81 0.200 1 691 72 72 LYS CB C 32.74 0.200 1 692 72 72 LYS CG C 25.72 0.200 1 693 72 72 LYS CD C 29.43 0.200 1 694 72 72 LYS CE C 42.00 0.200 1 695 72 72 LYS N N 117.80 0.100 1 696 73 73 ALA H H 7.858 0.010 1 697 73 73 ALA HA H 4.415 0.012 1 698 73 73 ALA HB H 1.451 0.035 1 699 73 73 ALA CA C 54.79 0.200 1 700 73 73 ALA CB C 17.99 0.200 1 701 73 73 ALA N N 121.78 0.100 1 702 74 74 ARG H H 8.844 0.010 1 703 74 74 ARG HA H 4.300 0.010 1 704 74 74 ARG HB2 H 1.634 0.010 2 705 74 74 ARG HB3 H 1.980 0.010 2 706 74 74 ARG HG2 H 1.398 0.010 2 707 74 74 ARG HG3 H 2.007 0.010 2 708 74 74 ARG HD2 H 2.239 0.010 2 709 74 74 ARG HD3 H 2.946 0.010 2 710 74 74 ARG CA C 58.28 0.200 1 711 74 74 ARG CB C 28.45 0.200 1 712 74 74 ARG CG C 26.72 0.200 1 713 74 74 ARG CD C 43.62 0.200 1 714 74 74 ARG N N 121.94 0.100 1 715 75 75 ASN H H 7.381 0.010 1 716 75 75 ASN HA H 4.839 0.010 1 717 75 75 ASN HB2 H 2.650 0.010 2 718 75 75 ASN HB3 H 3.010 0.010 2 719 75 75 ASN CA C 53.33 0.200 1 720 75 75 ASN CB C 39.44 0.200 1 721 75 75 ASN N N 117.23 0.100 1 722 76 76 SER H H 7.955 0.010 1 723 76 76 SER HA H 4.045 0.010 1 724 76 76 SER HB2 H 4.082 0.010 2 725 76 76 SER HB3 H 4.082 0.010 2 726 76 76 SER CA C 60.49 0.200 1 727 76 76 SER CB C 60.87 0.200 1 728 76 76 SER N N 110.00 0.221 1 729 77 77 GLU H H 8.392 0.010 1 730 77 77 GLU HA H 4.149 0.010 1 731 77 77 GLU HB2 H 1.893 0.013 2 732 77 77 GLU HB3 H 2.080 0.010 2 733 77 77 GLU HG2 H 2.195 0.010 2 734 77 77 GLU HG3 H 2.242 0.010 2 735 77 77 GLU CA C 57.99 0.200 1 736 77 77 GLU CB C 31.07 0.200 1 737 77 77 GLU CG C 37.19 0.200 1 738 77 77 GLU N N 118.03 0.100 1 739 78 78 ILE H H 6.930 0.010 1 740 78 78 ILE HA H 4.541 0.040 1 741 78 78 ILE HB H 1.831 0.010 1 742 78 78 ILE HG12 H 0.684 0.010 2 743 78 78 ILE HG13 H 1.008 0.010 2 744 78 78 ILE HG2 H 0.820 0.010 2 745 78 78 ILE HD1 H 0.795 0.010 2 746 78 78 ILE CA C 58.69 0.200 1 747 78 78 ILE CB C 42.40 0.200 1 748 78 78 ILE CG1 C 25.71 0.200 1 749 78 78 ILE CG2 C 18.11 0.200 1 750 78 78 ILE CD1 C 14.65 0.200 1 751 78 78 ILE N N 108.40 0.100 1 752 79 79 LYS H H 8.319 0.010 1 753 79 79 LYS HA H 4.387 0.010 1 754 79 79 LYS HB2 H 1.622 0.010 2 755 79 79 LYS HB3 H 1.724 0.010 2 756 79 79 LYS HG2 H 1.324 0.010 2 757 79 79 LYS HG3 H 1.426 0.010 2 758 79 79 LYS HD2 H 1.616 0.010 2 759 79 79 LYS HD3 H 1.616 0.010 2 760 79 79 LYS HE2 H 2.944 0.015 2 761 79 79 LYS HE3 H 2.944 0.015 2 762 79 79 LYS CA C 54.53 0.200 1 763 79 79 LYS CB C 33.97 0.200 1 764 79 79 LYS CG C 24.78 0.200 1 765 79 79 LYS CD C 28.90 0.200 1 766 79 79 LYS CE C 41.97 0.200 1 767 79 79 LYS N N 121.09 0.100 1 768 80 80 ILE H H 9.099 0.010 1 769 80 80 ILE HA H 3.790 0.010 1 770 80 80 ILE HB H 2.214 0.010 1 771 80 80 ILE HG12 H 1.149 0.010 2 772 80 80 ILE HG13 H 1.559 0.010 2 773 80 80 ILE HG2 H 0.756 0.010 2 774 80 80 ILE HD1 H 0.654 0.010 2 775 80 80 ILE CA C 61.88 0.200 1 776 80 80 ILE CB C 35.05 0.200 1 777 80 80 ILE CG1 C 27.23 0.200 1 778 80 80 ILE CG2 C 18.11 0.200 1 779 80 80 ILE CD1 C 11.29 0.200 1 780 80 80 ILE N N 122.61 0.100 1 781 81 81 THR H H 6.561 0.010 1 782 81 81 THR HA H 4.678 0.010 1 783 81 81 THR HB H 4.723 0.010 1 784 81 81 THR HG2 H 1.281 0.010 2 785 81 81 THR CA C 59.30 0.200 1 786 81 81 THR CB C 71.99 0.200 1 787 81 81 THR CG2 C 22.02 0.200 1 788 81 81 THR N N 116.36 0.100 1 789 82 82 SER HA H 4.147 0.010 1 790 82 82 SER HB2 H 3.982 0.010 2 791 82 82 SER HB3 H 3.982 0.010 2 792 82 82 SER CA C 62.55 0.200 1 793 82 82 SER CB C 62.43 0.200 1 794 83 83 ASP H H 8.394 0.010 1 795 83 83 ASP HA H 4.425 0.010 1 796 83 83 ASP HB2 H 2.645 0.010 2 797 83 83 ASP HB3 H 2.645 0.010 2 798 83 83 ASP CA C 57.00 0.200 1 799 83 83 ASP CB C 40.54 0.200 1 800 83 83 ASP N N 119.24 0.100 1 801 84 84 LEU H H 7.461 0.010 1 802 84 84 LEU HA H 3.846 0.010 1 803 84 84 LEU HB2 H 1.516 0.010 2 804 84 84 LEU HB3 H 1.744 0.010 2 805 84 84 LEU HG H 1.430 0.010 1 806 84 84 LEU HD1 H 0.761 0.028 2 807 84 84 LEU HD2 H 0.896 0.017 2 808 84 84 LEU CA C 57.50 0.200 1 809 84 84 LEU CB C 41.68 0.200 1 810 84 84 LEU CG C 27.27 0.200 1 811 84 84 LEU CD1 C 22.95 0.200 1 812 84 84 LEU CD2 C 26.69 0.200 1 813 84 84 LEU N N 120.47 0.100 1 814 85 85 LEU H H 8.673 0.010 1 815 85 85 LEU HA H 3.827 0.010 1 816 85 85 LEU HB2 H 1.644 0.010 2 817 85 85 LEU HB3 H 1.812 0.010 2 818 85 85 LEU HG H 1.652 0.010 1 819 85 85 LEU HD1 H 0.753 0.015 2 820 85 85 LEU HD2 H 0.753 0.015 2 821 85 85 LEU CA C 58.47 0.200 1 822 85 85 LEU CB C 40.88 0.200 1 823 85 85 LEU CG C 27.05 0.200 1 824 85 85 LEU CD1 C 24.73 0.200 2 825 85 85 LEU CD2 C 24.73 0.200 2 826 85 85 LEU N N 120.81 0.100 1 827 86 86 ASP H H 8.232 0.010 1 828 86 86 ASP HA H 4.625 0.010 1 829 86 86 ASP HB2 H 2.709 0.010 2 830 86 86 ASP HB3 H 2.906 0.010 2 831 86 86 ASP CA C 58.17 0.200 1 832 86 86 ASP CB C 40.96 0.200 1 833 86 86 ASP N N 118.00 0.100 1 834 87 87 LYS H H 7.317 0.010 1 835 87 87 LYS HA H 4.331 0.010 1 836 87 87 LYS HB2 H 1.716 0.010 2 837 87 87 LYS HB3 H 2.064 0.010 2 838 87 87 LYS HG2 H 1.378 0.034 2 839 87 87 LYS HG3 H 1.551 0.019 2 840 87 87 LYS HD2 H 1.382 0.010 2 841 87 87 LYS HD3 H 1.607 0.017 2 842 87 87 LYS HE2 H 2.549 0.010 2 843 87 87 LYS HE3 H 2.650 0.010 2 844 87 87 LYS CA C 58.01 0.200 1 845 87 87 LYS CB C 32.05 0.200 1 846 87 87 LYS CG C 24.93 0.200 1 847 87 87 LYS CD C 28.17 0.200 1 848 87 87 LYS CE C 42.07 0.200 1 849 87 87 LYS N N 118.66 0.100 1 850 88 88 ILE H H 8.480 0.010 1 851 88 88 ILE HA H 3.680 0.010 1 852 88 88 ILE HB H 1.992 0.010 1 853 88 88 ILE HG12 H 0.757 0.010 2 854 88 88 ILE HG13 H 1.873 0.010 2 855 88 88 ILE HG2 H 0.722 0.012 2 856 88 88 ILE HD1 H 0.634 0.010 2 857 88 88 ILE CA C 66.42 0.200 1 858 88 88 ILE CB C 37.30 0.200 1 859 88 88 ILE CG1 C 29.05 0.200 1 860 88 88 ILE CG2 C 17.65 0.200 1 861 88 88 ILE CD1 C 12.98 0.200 1 862 88 88 ILE N N 121.59 0.100 1 863 89 89 PHE H H 9.154 0.010 1 864 89 89 PHE HA H 4.167 0.010 1 865 89 89 PHE HB2 H 3.185 0.011 2 866 89 89 PHE HB3 H 3.185 0.011 2 867 89 89 PHE CA C 63.16 0.200 1 868 89 89 PHE CB C 38.43 0.200 1 869 89 89 PHE N N 119.19 0.100 1 870 90 90 ALA H H 8.003 0.010 1 871 90 90 ALA HA H 4.304 0.010 1 872 90 90 ALA HB H 1.731 0.033 1 873 90 90 ALA CA C 55.41 0.200 1 874 90 90 ALA CB C 17.71 0.200 1 875 90 90 ALA N N 122.61 0.100 1 876 91 91 GLY H H 8.629 0.010 1 877 91 91 GLY HA2 H 3.637 0.010 2 878 91 91 GLY HA3 H 3.637 0.010 2 879 91 91 GLY CA C 47.80 0.200 1 880 91 91 GLY N N 108.31 0.100 1 881 92 92 VAL H H 8.712 0.010 1 882 92 92 VAL HA H 3.507 0.010 1 883 92 92 VAL HB H 2.242 0.010 1 884 92 92 VAL HG1 H 0.927 0.021 2 885 92 92 VAL HG2 H 0.954 0.010 2 886 92 92 VAL CA C 67.38 0.200 1 887 92 92 VAL CB C 31.28 0.200 1 888 92 92 VAL CG1 C 23.78 0.200 1 889 92 92 VAL CG2 C 21.89 0.200 1 890 92 92 VAL N N 123.39 0.100 1 891 93 93 ASP H H 8.459 0.010 1 892 93 93 ASP HA H 4.438 0.010 1 893 93 93 ASP HB2 H 2.810 0.010 2 894 93 93 ASP HB3 H 2.810 0.010 2 895 93 93 ASP CA C 57.92 0.200 1 896 93 93 ASP CB C 41.31 0.200 1 897 93 93 ASP N N 122.76 0.100 1 898 94 94 MET H H 7.681 0.010 1 899 94 94 MET HA H 3.777 0.010 1 900 94 94 MET HB2 H 1.660 0.010 2 901 94 94 MET HB3 H 2.453 0.013 2 902 94 94 MET HG2 H 2.171 0.010 2 903 94 94 MET HG3 H 2.645 0.010 2 904 94 94 MET HE H 1.483 0.013 1 905 94 94 MET CA C 60.82 0.200 1 906 94 94 MET CB C 34.05 0.200 1 907 94 94 MET CG C 33.37 0.200 1 908 94 94 MET CE C 16.96 0.200 1 909 94 94 MET N N 118.36 0.100 1 910 95 95 ILE H H 8.095 0.010 1 911 95 95 ILE HA H 3.765 0.010 1 912 95 95 ILE HB H 1.954 0.011 1 913 95 95 ILE HG12 H 0.738 0.010 2 914 95 95 ILE HG13 H 2.074 0.010 2 915 95 95 ILE HG2 H 0.863 0.010 2 916 95 95 ILE HD1 H 0.746 0.010 2 917 95 95 ILE CA C 66.19 0.200 1 918 95 95 ILE CB C 37.84 0.200 1 919 95 95 ILE CG1 C 29.08 0.200 1 920 95 95 ILE CG2 C 19.21 0.200 1 921 95 95 ILE CD1 C 15.52 0.200 1 922 95 95 ILE N N 119.96 0.100 1 923 96 96 THR H H 8.343 0.010 1 924 96 96 THR HA H 3.631 0.010 1 925 96 96 THR HB H 4.496 0.010 1 926 96 96 THR HG2 H 1.220 0.010 2 927 96 96 THR CA C 67.67 0.200 1 928 96 96 THR CB C 68.58 0.200 1 929 96 96 THR CG2 C 21.74 0.200 1 930 96 96 THR N N 116.49 0.100 1 931 97 97 ARG H H 7.919 0.010 1 932 97 97 ARG HA H 4.110 0.010 1 933 97 97 ARG HB2 H 1.855 0.010 2 934 97 97 ARG HB3 H 1.995 0.010 2 935 97 97 ARG HG2 H 1.690 0.010 2 936 97 97 ARG HG3 H 1.877 0.010 2 937 97 97 ARG HD2 H 3.168 0.010 2 938 97 97 ARG HD3 H 3.168 0.010 2 939 97 97 ARG CA C 59.83 0.200 1 940 97 97 ARG CB C 30.79 0.200 1 941 97 97 ARG CG C 28.33 0.200 1 942 97 97 ARG CD C 44.49 0.200 1 943 97 97 ARG N N 121.01 0.100 1 944 98 98 MET H H 8.595 0.010 1 945 98 98 MET HA H 3.778 0.010 1 946 98 98 MET HB2 H 1.717 0.010 2 947 98 98 MET HB3 H 2.528 0.010 2 948 98 98 MET HG2 H 2.960 0.010 2 949 98 98 MET HG3 H 2.960 0.010 2 950 98 98 MET HE H 1.957 0.010 1 951 98 98 MET CA C 60.57 0.200 1 952 98 98 MET CB C 32.06 0.200 1 953 98 98 MET CG C 33.21 0.200 1 954 98 98 MET CE C 18.85 0.200 1 955 98 98 MET N N 122.48 0.100 1 956 99 99 VAL H H 8.261 0.010 1 957 99 99 VAL HA H 3.448 0.010 1 958 99 99 VAL HB H 2.185 0.010 1 959 99 99 VAL HG1 H 0.858 0.010 2 960 99 99 VAL HG2 H 0.914 0.025 2 961 99 99 VAL CA C 67.28 0.200 1 962 99 99 VAL CB C 31.07 0.200 1 963 99 99 VAL CG1 C 22.19 0.200 1 964 99 99 VAL CG2 C 24.16 0.200 1 965 99 99 VAL N N 119.31 0.100 1 966 100 100 ASP H H 7.605 0.010 1 967 100 100 ASP HA H 4.390 0.010 1 968 100 100 ASP HB2 H 2.628 0.011 2 969 100 100 ASP HB3 H 2.720 0.049 2 970 100 100 ASP CA C 57.48 0.200 1 971 100 100 ASP CB C 40.43 0.200 1 972 100 100 ASP N N 118.44 0.100 1 973 101 101 LYS H H 7.728 0.010 1 974 101 101 LYS HA H 4.175 0.010 1 975 101 101 LYS HB2 H 1.603 0.010 2 976 101 101 LYS HB3 H 2.275 0.010 2 977 101 101 LYS HG2 H 1.454 0.010 2 978 101 101 LYS HG3 H 1.454 0.010 2 979 101 101 LYS HD2 H 1.373 0.010 2 980 101 101 LYS HD3 H 1.471 0.010 2 981 101 101 LYS HE2 H 2.789 0.010 2 982 101 101 LYS HE3 H 2.934 0.010 2 983 101 101 LYS CA C 58.45 0.200 1 984 101 101 LYS CB C 31.95 0.200 1 985 101 101 LYS CG C 26.19 0.200 1 986 101 101 LYS CD C 29.18 0.200 1 987 101 101 LYS CE C 42.28 0.200 1 988 101 101 LYS N N 123.83 0.100 1 989 102 102 ILE H H 8.818 0.010 1 990 102 102 ILE HA H 3.118 0.010 1 991 102 102 ILE HB H 1.877 0.010 1 992 102 102 ILE HG2 H 0.575 0.010 2 993 102 102 ILE HD1 H 0.099 0.010 2 994 102 102 ILE CA C 66.52 0.200 1 995 102 102 ILE CB C 37.99 0.200 1 996 102 102 ILE CG2 C 18.07 0.200 1 997 102 102 ILE CD1 C 14.68 0.200 1 998 102 102 ILE N N 126.19 0.100 1 999 103 103 VAL H H 8.130 0.010 1 1000 103 103 VAL HA H 3.608 0.010 1 1001 103 103 VAL HB H 2.182 0.010 1 1002 103 103 VAL HG1 H 0.934 0.010 2 1003 103 103 VAL HG2 H 1.129 0.010 2 1004 103 103 VAL CA C 66.26 0.200 1 1005 103 103 VAL CB C 32.18 0.200 1 1006 103 103 VAL CG1 C 21.15 0.200 1 1007 103 103 VAL CG2 C 24.04 0.200 1 1008 103 103 VAL N N 119.28 0.100 1 1009 104 104 SER H H 7.974 0.010 1 1010 104 104 SER HA H 4.330 0.010 1 1011 104 104 SER HB2 H 3.967 0.010 2 1012 104 104 SER HB3 H 3.967 0.010 2 1013 104 104 SER CA C 60.95 0.200 1 1014 104 104 SER CB C 63.99 0.200 1 1015 104 104 SER N N 112.35 0.100 1 1016 105 105 GLU H H 8.947 0.010 1 1017 105 105 GLU HA H 4.731 0.010 1 1018 105 105 GLU HB2 H 1.920 0.010 2 1019 105 105 GLU HB3 H 2.256 0.010 2 1020 105 105 GLU HG2 H 2.165 0.010 2 1021 105 105 GLU HG3 H 2.283 0.012 2 1022 105 105 GLU CA C 56.27 0.200 1 1023 105 105 GLU CB C 33.06 0.200 1 1024 105 105 GLU CG C 36.87 0.200 1 1025 105 105 GLU N N 118.26 0.100 1 1026 106 106 GLY H H 8.322 0.010 1 1027 106 106 GLY HA2 H 4.032 0.010 2 1028 106 106 GLY HA3 H 4.194 0.020 2 1029 106 106 GLY CA C 46.75 0.200 1 1030 106 106 GLY N N 110.93 0.100 1 1031 107 107 SER H H 6.986 0.010 1 1032 107 107 SER HA H 4.980 0.010 1 1033 107 107 SER HB2 H 3.319 0.010 2 1034 107 107 SER HB3 H 3.947 0.010 2 1035 107 107 SER CA C 55.50 0.200 1 1036 107 107 SER CB C 66.00 0.200 1 1037 107 107 SER N N 112.77 0.100 1 1038 108 108 ASP H H 8.329 0.010 1 1039 108 108 ASP HA H 4.475 0.010 1 1040 108 108 ASP HB2 H 2.068 0.010 2 1041 108 108 ASP HB3 H 3.167 0.010 2 1042 108 108 ASP CA C 52.51 0.200 1 1043 108 108 ASP CB C 41.19 0.200 1 1044 108 108 ASP N N 118.65 0.100 1 1045 109 109 ASP H H 8.006 0.010 1 1046 109 109 ASP HA H 4.644 0.010 1 1047 109 109 ASP HB2 H 2.601 0.010 2 1048 109 109 ASP HB3 H 2.870 0.010 2 1049 109 109 ASP CA C 53.83 0.200 1 1050 109 109 ASP CB C 40.03 0.200 1 1051 109 109 ASP N N 117.32 0.100 1 1052 110 110 ILE H H 7.728 0.010 1 1053 110 110 ILE HA H 4.372 0.010 1 1054 110 110 ILE HB H 2.265 0.010 1 1055 110 110 ILE HG12 H 1.160 0.019 2 1056 110 110 ILE HG13 H 1.233 0.010 2 1057 110 110 ILE HG2 H 0.720 0.010 2 1058 110 110 ILE HD1 H 0.858 0.010 2 1059 110 110 ILE CA C 60.92 0.200 1 1060 110 110 ILE CB C 38.39 0.200 1 1061 110 110 ILE CG1 C 26.08 0.200 1 1062 110 110 ILE CG2 C 17.93 0.200 1 1063 110 110 ILE CD1 C 15.18 0.200 1 1064 110 110 ILE N N 117.48 0.100 1 1065 111 111 GLY H H 8.549 0.010 1 1066 111 111 GLY HA2 H 3.792 0.010 2 1067 111 111 GLY HA3 H 3.975 0.010 2 1068 111 111 GLY CA C 46.68 0.200 1 1069 111 111 GLY N N 111.22 0.100 1 1070 112 112 GLU H H 7.107 0.010 1 1071 112 112 GLU HA H 4.572 0.010 1 1072 112 112 GLU HB2 H 1.393 0.010 2 1073 112 112 GLU HB3 H 1.918 0.067 2 1074 112 112 GLU HG2 H 2.111 0.010 2 1075 112 112 GLU HG3 H 2.111 0.010 2 1076 112 112 GLU CA C 54.23 0.200 1 1077 112 112 GLU CB C 32.25 0.200 1 1078 112 112 GLU CG C 35.00 0.200 1 1079 112 112 GLU N N 116.60 0.100 1 1080 113 113 ASN HA H 4.751 0.010 1 1081 113 113 ASN HB2 H 2.727 0.010 2 1082 113 113 ASN HB3 H 3.063 0.012 2 1083 113 113 ASN CA C 52.87 0.200 1 1084 113 113 ASN CB C 37.69 0.200 1 1085 114 114 ILE H H 8.731 0.010 1 1086 114 114 ILE HA H 3.886 0.010 1 1087 114 114 ILE HB H 2.118 0.010 1 1088 114 114 ILE HG12 H 1.424 0.010 2 1089 114 114 ILE HG13 H 1.654 0.010 2 1090 114 114 ILE HG2 H 1.000 0.010 2 1091 114 114 ILE HD1 H 0.713 0.010 2 1092 114 114 ILE CA C 62.11 0.200 1 1093 114 114 ILE CB C 36.40 0.200 1 1094 114 114 ILE CG1 C 27.81 0.200 1 1095 114 114 ILE CG2 C 18.65 0.200 1 1096 114 114 ILE CD1 C 11.51 0.200 1 1097 114 114 ILE N N 127.09 0.100 1 1098 115 115 ASP H H 8.236 0.010 1 1099 115 115 ASP HA H 4.475 0.010 1 1100 115 115 ASP HB2 H 2.758 0.010 2 1101 115 115 ASP HB3 H 2.882 0.010 2 1102 115 115 ASP CA C 58.07 0.200 1 1103 115 115 ASP CB C 39.87 0.200 1 1104 115 115 ASP N N 123.87 0.100 1 1105 116 116 VAL H H 7.661 0.010 1 1106 116 116 VAL HA H 3.818 0.010 1 1107 116 116 VAL HB H 1.933 0.010 1 1108 116 116 VAL HG1 H 0.956 0.015 2 1109 116 116 VAL HG2 H 0.982 0.012 2 1110 116 116 VAL CA C 65.85 0.200 1 1111 116 116 VAL CB C 32.10 0.200 1 1112 116 116 VAL CG1 C 21.02 0.200 1 1113 116 116 VAL CG2 C 22.60 0.200 1 1114 116 116 VAL N N 120.83 0.100 1 1115 117 117 PHE H H 7.673 0.010 1 1116 117 117 PHE HA H 4.227 0.010 1 1117 117 117 PHE HB2 H 3.073 0.010 2 1118 117 117 PHE HB3 H 3.331 0.010 2 1119 117 117 PHE CA C 62.12 0.200 1 1120 117 117 PHE CB C 39.03 0.200 1 1121 117 117 PHE N N 121.29 0.100 1 1122 118 118 SER H H 8.635 0.092 1 1123 118 118 SER HA H 4.049 0.012 1 1124 118 118 SER HB2 H 4.053 0.010 2 1125 118 118 SER HB3 H 4.191 0.010 2 1126 118 118 SER CA C 62.01 0.200 1 1127 118 118 SER CB C 62.64 0.200 1 1128 118 118 SER N N 114.84 0.100 1 1129 119 119 ASP H H 8.201 0.010 1 1130 119 119 ASP HA H 4.378 0.010 1 1131 119 119 ASP HB2 H 2.644 0.011 2 1132 119 119 ASP HB3 H 2.817 0.027 2 1133 119 119 ASP CA C 57.45 0.200 1 1134 119 119 ASP CB C 40.42 0.200 1 1135 119 119 ASP N N 121.68 0.100 1 1136 120 120 THR H H 8.120 0.093 1 1137 120 120 THR HA H 3.970 0.011 1 1138 120 120 THR HB H 4.220 0.010 1 1139 120 120 THR HG2 H 1.175 0.010 2 1140 120 120 THR CA C 66.04 0.200 1 1141 120 120 THR CB C 68.64 0.200 1 1142 120 120 THR CG2 C 21.51 0.200 1 1143 120 120 THR N N 116.12 0.233 1 1144 121 121 ILE H H 8.022 0.010 1 1145 121 121 ILE HA H 3.844 0.010 1 1146 121 121 ILE HB H 1.474 0.069 1 1147 121 121 ILE HG12 H 1.038 0.015 2 1148 121 121 ILE HG13 H 1.127 0.010 2 1149 121 121 ILE HG2 H 0.783 0.010 2 1150 121 121 ILE HD1 H 0.538 0.010 2 1151 121 121 ILE CA C 64.32 0.200 1 1152 121 121 ILE CB C 36.49 0.200 1 1153 121 121 ILE CG1 C 28.71 0.200 1 1154 121 121 ILE CG2 C 17.37 0.200 1 1155 121 121 ILE CD1 C 12.51 0.200 1 1156 121 121 ILE N N 122.36 0.100 1 1157 122 122 LYS H H 7.991 0.010 1 1158 122 122 LYS HA H 3.923 0.010 1 1159 122 122 LYS HB2 H 1.879 0.016 2 1160 122 122 LYS HB3 H 1.879 0.016 2 1161 122 122 LYS HG2 H 1.408 0.010 2 1162 122 122 LYS HG3 H 1.615 0.010 2 1163 122 122 LYS HD2 H 1.664 0.010 2 1164 122 122 LYS HD3 H 1.664 0.010 2 1165 122 122 LYS HE2 H 2.931 0.010 2 1166 122 122 LYS HE3 H 2.931 0.010 2 1167 122 122 LYS CA C 59.69 0.200 1 1168 122 122 LYS CB C 32.35 0.200 1 1169 122 122 LYS CG C 25.88 0.200 1 1170 122 122 LYS CD C 29.62 0.200 1 1171 122 122 LYS CE C 41.94 0.200 1 1172 122 122 LYS N N 120.68 0.100 1 1173 123 123 SER H H 7.691 0.010 1 1174 123 123 SER HA H 4.228 0.010 1 1175 123 123 SER HB2 H 3.867 0.010 2 1176 123 123 SER HB3 H 3.867 0.010 2 1177 123 123 SER CA C 60.84 0.200 1 1178 123 123 SER CB C 62.94 0.200 1 1179 123 123 SER N N 114.61 0.100 1 1180 124 124 PHE H H 7.818 0.010 1 1181 124 124 PHE HA H 4.352 0.010 1 1182 124 124 PHE HB2 H 3.112 0.010 2 1183 124 124 PHE HB3 H 3.112 0.010 2 1184 124 124 PHE CA C 60.10 0.200 1 1185 124 124 PHE CB C 39.25 0.200 1 1186 124 124 PHE N N 120.60 0.100 1 1187 125 125 ALA H H 7.930 0.010 1 1188 125 125 ALA HA H 4.391 0.010 1 1189 125 125 ALA HB H 1.421 0.010 1 1190 125 125 ALA CA C 52.55 0.200 1 1191 125 125 ALA CB C 19.29 0.200 1 1192 125 125 ALA N N 122.01 0.100 1 1193 126 126 SER H H 7.833 0.010 1 1194 126 126 SER HA H 4.506 0.010 1 1195 126 126 SER HB2 H 3.908 0.010 2 1196 126 126 SER HB3 H 3.908 0.010 2 1197 126 126 SER CA C 58.51 0.200 1 1198 126 126 SER CB C 64.06 0.200 1 1199 126 126 SER N N 113.52 0.100 1 1200 127 127 SER H H 8.344 0.010 1 1201 127 127 SER CA C 58.91 0.200 1 1202 127 127 SER CB C 63.97 0.200 1 1203 127 127 SER N N 117.80 0.100 1 1204 128 128 GLY H H 8.470 0.010 1 1205 128 128 GLY HA2 H 3.953 0.010 2 1206 128 128 GLY HA3 H 3.953 0.010 2 1207 128 128 GLY CA C 45.66 0.200 1 1208 128 128 GLY N N 110.90 0.100 1 1209 129 129 LYS H H 8.083 0.010 1 1210 129 129 LYS HA H 4.285 0.010 1 1211 129 129 LYS HB2 H 1.725 0.010 2 1212 129 129 LYS HB3 H 1.843 0.010 2 1213 129 129 LYS HE2 H 2.975 0.010 2 1214 129 129 LYS HE3 H 2.975 0.010 2 1215 129 129 LYS CA C 56.54 0.200 1 1216 129 129 LYS CB C 33.08 0.200 1 1217 129 129 LYS CG C 24.79 0.200 1 1218 129 129 LYS CD C 29.22 0.200 1 1219 129 129 LYS CE C 42.23 0.200 1 1220 129 129 LYS N N 120.60 0.100 1 1221 130 130 GLU H H 8.509 0.010 1 1222 130 130 GLU HA H 4.197 0.010 1 1223 130 130 GLU HB2 H 1.954 0.010 2 1224 130 130 GLU HB3 H 1.996 0.010 2 1225 130 130 GLU HG2 H 2.250 0.010 2 1226 130 130 GLU HG3 H 2.250 0.010 2 1227 130 130 GLU CA C 57.07 0.200 1 1228 130 130 GLU CB C 30.04 0.200 1 1229 130 130 GLU CG C 36.39 0.200 1 1230 130 130 GLU N N 121.48 0.100 1 1231 131 131 LYS H H 8.238 0.010 1 1232 131 131 LYS HA H 4.265 0.010 1 1233 131 131 LYS HB2 H 1.704 0.010 2 1234 131 131 LYS HB3 H 1.799 0.010 2 1235 131 131 LYS HG2 H 1.347 0.010 2 1236 131 131 LYS HG3 H 1.405 0.010 2 1237 131 131 LYS HE2 H 2.953 0.010 2 1238 131 131 LYS HE3 H 2.953 0.010 2 1239 131 131 LYS CA C 56.30 0.200 1 1240 131 131 LYS CB C 32.87 0.200 1 1241 131 131 LYS CG C 24.89 0.200 1 1242 131 131 LYS CD C 29.21 0.200 1 1243 131 131 LYS CE C 42.19 0.200 1 1244 131 131 LYS N N 121.93 0.100 1 1245 132 132 LEU H H 8.166 0.010 1 1246 132 132 LEU HA H 4.290 0.010 1 1247 132 132 LEU CA C 55.14 0.200 1 1248 132 132 LEU CB C 42.33 0.200 1 1249 132 132 LEU CG C 27.08 0.200 1 1250 132 132 LEU CD1 C 23.54 0.200 1 1251 132 132 LEU CD2 C 25.05 0.200 1 1252 132 132 LEU N N 123.48 0.100 1 1253 133 133 GLU H H 8.333 0.010 1 1254 133 133 GLU CA C 56.51 0.200 1 1255 133 133 GLU CB C 30.40 0.200 1 1256 133 133 GLU CG C 36.24 0.200 1 1257 133 133 GLU N N 121.38 0.100 1 stop_ save_