data_15991 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Core Binding Domain of sigma54 ; _BMRB_accession_number 15991 _BMRB_flat_file_name bmr15991.str _Entry_type original _Submission_date 2008-10-19 _Accession_date 2008-10-19 _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 Hong Eunmi . . 2 Wemmer 'David E.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 817 "13C chemical shifts" 419 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-17 update BMRB 'complete entry citation' 2009-05-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the RNA Polymerase Core-Binding Domain of sigma(54) Reveals a Likely Conformational Fracture Point.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19426742 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Eunmi . . 2 Douclaff Michaeleen . . 3 Wemmer David E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 390 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 70 _Page_last 82 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Core Binding Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $Core_Binding_Domain 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_Core_Binding_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Core_Binding_Domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; YTPSELEELQQNIKLELEGK EQELALELLNYLNEKGFLSK SVEEISDVLRCSVEELEKVR QKVLRLEPLGVCSKDVWEFL ELQIEEIYPEEEEILKKALR DLKRGKKLKPEIKGKLSRLR LFPLSSSAEK ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 THR 3 PRO 4 SER 5 GLU 6 LEU 7 GLU 8 GLU 9 LEU 10 GLN 11 GLN 12 ASN 13 ILE 14 LYS 15 LEU 16 GLU 17 LEU 18 GLU 19 GLY 20 LYS 21 GLU 22 GLN 23 GLU 24 LEU 25 ALA 26 LEU 27 GLU 28 LEU 29 LEU 30 ASN 31 TYR 32 LEU 33 ASN 34 GLU 35 LYS 36 GLY 37 PHE 38 LEU 39 SER 40 LYS 41 SER 42 VAL 43 GLU 44 GLU 45 ILE 46 SER 47 ASP 48 VAL 49 LEU 50 ARG 51 CYS 52 SER 53 VAL 54 GLU 55 GLU 56 LEU 57 GLU 58 LYS 59 VAL 60 ARG 61 GLN 62 LYS 63 VAL 64 LEU 65 ARG 66 LEU 67 GLU 68 PRO 69 LEU 70 GLY 71 VAL 72 CYS 73 SER 74 LYS 75 ASP 76 VAL 77 TRP 78 GLU 79 PHE 80 LEU 81 GLU 82 LEU 83 GLN 84 ILE 85 GLU 86 GLU 87 ILE 88 TYR 89 PRO 90 GLU 91 GLU 92 GLU 93 GLU 94 ILE 95 LEU 96 LYS 97 LYS 98 ALA 99 LEU 100 ARG 101 ASP 102 LEU 103 LYS 104 ARG 105 GLY 106 LYS 107 LYS 108 LEU 109 LYS 110 PRO 111 GLU 112 ILE 113 LYS 114 GLY 115 LYS 116 LEU 117 SER 118 ARG 119 LEU 120 ARG 121 LEU 122 PHE 123 PRO 124 LEU 125 SER 126 SER 127 SER 128 ALA 129 GLU 130 LYS 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 BMRB 15990 RNAP 51.54 76 100.00 100.00 1.44e-33 PDB 2K9L "Structure Of The Core Binding Domain Of Sigma54" 51.54 76 100.00 100.00 1.44e-33 PDB 2K9M "Structure Of The Core Binding Domain Of Sigma54" 100.00 130 100.00 100.00 9.21e-80 GB AAC06814 "RNA polymerase sigma factor RpoN [Aquifex aeolicus VF5]" 100.00 398 100.00 100.00 9.69e-78 REF NP_213418 "RNA polymerase sigma factor RpoN [Aquifex aeolicus VF5]" 100.00 398 100.00 100.00 9.69e-78 REF WP_010880356 "RNA polymerase sigma-54 factor [Aquifex aeolicus]" 100.00 398 100.00 100.00 9.69e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Core_Binding_Domain 'Aquifex aeolicus' 63363 Bacteria . Aquifex aeolicus 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 $Core_Binding_Domain 'recombinant technology' . Escherichia coli . pET21b3-2 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 $Core_Binding_Domain 0.6-0.8 mM '[U-100% 13C; U-100% 15N]' $Core_Binding_Domain 0.6-0.8 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Core_Binding_Domain 0.6-0.8 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.1 . M pH 7 . pH pressure 1 . atm temperature 303 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 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 TYR HA H 4.733 0.020 1 2 1 1 TYR HB2 H 3.116 0.020 2 3 1 1 TYR HB3 H 2.998 0.020 2 4 1 1 TYR HD1 H 7.175 0.020 1 5 1 1 TYR HD2 H 7.175 0.020 1 6 1 1 TYR HE1 H 6.884 0.020 1 7 1 1 TYR HE2 H 6.884 0.020 1 8 1 1 TYR CA C 58.467 0.400 1 9 1 1 TYR CB C 39.692 0.400 1 10 2 2 THR H H 8.212 0.020 1 11 2 2 THR HA H 4.593 0.020 1 12 2 2 THR HB H 4.056 0.020 1 13 2 2 THR HG2 H 1.245 0.020 1 14 2 2 THR CA C 59.727 0.400 1 15 2 2 THR CB C 70.584 0.400 1 16 2 2 THR CG2 C 21.795 0.400 1 17 2 2 THR N N 122.354 0.400 1 18 3 3 PRO HA H 4.490 0.020 1 19 3 3 PRO HB2 H 2.473 0.020 2 20 3 3 PRO HB3 H 2.064 0.020 2 21 3 3 PRO HD2 H 3.719 0.020 2 22 3 3 PRO HD3 H 3.719 0.020 2 23 3 3 PRO HG2 H 2.100 0.020 2 24 3 3 PRO HG3 H 2.100 0.020 2 25 3 3 PRO CA C 63.480 0.400 1 26 3 3 PRO CB C 32.679 0.400 1 27 3 3 PRO CD C 51.577 0.400 1 28 3 3 PRO CG C 27.932 0.400 1 29 4 4 SER H H 8.741 0.020 1 30 4 4 SER HA H 4.451 0.020 1 31 4 4 SER HB2 H 4.219 0.020 2 32 4 4 SER HB3 H 4.055 0.020 2 33 4 4 SER CA C 59.925 0.400 1 34 4 4 SER CB C 64.128 0.400 1 35 4 4 SER N N 119.415 0.400 1 36 5 5 GLU H H 9.258 0.020 1 37 5 5 GLU HA H 4.236 0.020 1 38 5 5 GLU HB2 H 2.161 0.020 2 39 5 5 GLU HB3 H 1.991 0.020 2 40 5 5 GLU HG2 H 2.526 0.020 2 41 5 5 GLU HG3 H 2.526 0.020 2 42 5 5 GLU CA C 60.445 0.400 1 43 5 5 GLU CB C 30.710 0.400 1 44 5 5 GLU CG C 37.711 0.400 1 45 5 5 GLU N N 122.594 0.400 1 46 6 6 LEU H H 7.965 0.020 1 47 6 6 LEU HA H 4.219 0.020 1 48 6 6 LEU HB2 H 1.744 0.020 2 49 6 6 LEU HB3 H 1.621 0.020 2 50 6 6 LEU HD1 H 0.991 0.020 2 51 6 6 LEU HD2 H 0.930 0.020 2 52 6 6 LEU HG H 1.711 0.020 1 53 6 6 LEU CA C 57.414 0.400 1 54 6 6 LEU CB C 42.415 0.400 1 55 6 6 LEU CD1 C 25.450 0.400 1 56 6 6 LEU CD2 C 24.897 0.400 1 57 6 6 LEU CG C 27.926 0.400 1 58 6 6 LEU N N 117.389 0.400 1 59 7 7 GLU H H 7.791 0.020 1 60 7 7 GLU HA H 4.118 0.020 1 61 7 7 GLU HB2 H 2.269 0.020 2 62 7 7 GLU HB3 H 2.153 0.020 2 63 7 7 GLU HG2 H 2.389 0.020 2 64 7 7 GLU HG3 H 2.389 0.020 2 65 7 7 GLU CA C 60.228 0.400 1 66 7 7 GLU CB C 30.039 0.400 1 67 7 7 GLU CG C 36.400 0.400 1 68 7 7 GLU N N 121.135 0.400 1 69 8 8 GLU H H 8.148 0.020 1 70 8 8 GLU HA H 4.072 0.020 1 71 8 8 GLU HB2 H 2.213 0.020 2 72 8 8 GLU HB3 H 2.134 0.020 2 73 8 8 GLU HG2 H 2.351 0.020 2 74 8 8 GLU HG3 H 2.276 0.020 2 75 8 8 GLU CA C 60.098 0.400 1 76 8 8 GLU CB C 29.960 0.400 1 77 8 8 GLU CG C 36.357 0.400 1 78 8 8 GLU N N 122.004 0.400 1 79 9 9 LEU H H 8.074 0.020 1 80 9 9 LEU HA H 4.546 0.020 1 81 9 9 LEU HB2 H 2.052 0.020 2 82 9 9 LEU HB3 H 1.694 0.020 2 83 9 9 LEU HD1 H 0.927 0.020 2 84 9 9 LEU HD2 H 1.076 0.020 2 85 9 9 LEU HG H 0.797 0.020 1 86 9 9 LEU CA C 58.449 0.400 1 87 9 9 LEU CB C 42.575 0.400 1 88 9 9 LEU CD1 C 28.330 0.400 1 89 9 9 LEU CD2 C 24.470 0.400 1 90 9 9 LEU N N 120.775 0.400 1 91 10 10 GLN H H 8.476 0.020 1 92 10 10 GLN HA H 3.784 0.020 1 93 10 10 GLN HB2 H 2.357 0.020 2 94 10 10 GLN HB3 H 2.066 0.020 2 95 10 10 GLN HE21 H 6.913 0.020 2 96 10 10 GLN HE22 H 6.810 0.020 2 97 10 10 GLN HG2 H 2.590 0.020 2 98 10 10 GLN HG3 H 2.135 0.020 2 99 10 10 GLN CA C 60.672 0.400 1 100 10 10 GLN CB C 28.981 0.400 1 101 10 10 GLN CG C 35.798 0.400 1 102 10 10 GLN N N 117.540 0.400 1 103 10 10 GLN NE2 N 110.018 0.400 1 104 11 11 GLN H H 7.893 0.020 1 105 11 11 GLN HA H 4.131 0.020 1 106 11 11 GLN HB2 H 2.348 0.020 2 107 11 11 GLN HB3 H 2.288 0.020 2 108 11 11 GLN HE21 H 7.511 0.020 2 109 11 11 GLN HE22 H 6.945 0.020 2 110 11 11 GLN HG2 H 2.543 0.020 2 111 11 11 GLN HG3 H 2.543 0.020 2 112 11 11 GLN CA C 59.315 0.400 1 113 11 11 GLN CB C 28.618 0.400 1 114 11 11 GLN CG C 34.334 0.400 1 115 11 11 GLN N N 118.093 0.400 1 116 11 11 GLN NE2 N 112.015 0.400 1 117 12 12 ASN H H 8.331 0.020 1 118 12 12 ASN HA H 4.883 0.020 1 119 12 12 ASN HB2 H 3.130 0.020 2 120 12 12 ASN HB3 H 2.966 0.020 2 121 12 12 ASN HD21 H 8.234 0.020 2 122 12 12 ASN HD22 H 7.539 0.020 2 123 12 12 ASN CA C 56.868 0.400 1 124 12 12 ASN CB C 38.580 0.400 1 125 12 12 ASN N N 119.994 0.400 1 126 12 12 ASN ND2 N 116.894 0.400 1 127 13 13 ILE H H 9.154 0.020 1 128 13 13 ILE HA H 3.514 0.020 1 129 13 13 ILE HB H 2.137 0.020 1 130 13 13 ILE HD1 H 0.827 0.020 1 131 13 13 ILE HG12 H 1.975 0.020 2 132 13 13 ILE HG13 H 0.746 0.020 2 133 13 13 ILE HG2 H 0.911 0.020 1 134 13 13 ILE CA C 66.858 0.400 1 135 13 13 ILE CB C 38.818 0.400 1 136 13 13 ILE CD1 C 15.838 0.400 1 137 13 13 ILE CG1 C 31.112 0.400 1 138 13 13 ILE CG2 C 19.391 0.400 1 139 13 13 ILE N N 123.707 0.400 1 140 14 14 LYS H H 7.698 0.020 1 141 14 14 LYS HA H 4.120 0.020 1 142 14 14 LYS HB2 H 1.992 0.020 2 143 14 14 LYS HB3 H 1.992 0.020 2 144 14 14 LYS HD2 H 1.769 0.020 2 145 14 14 LYS HD3 H 1.724 0.020 2 146 14 14 LYS HE2 H 2.946 0.020 2 147 14 14 LYS HE3 H 2.946 0.020 2 148 14 14 LYS HG2 H 1.782 0.020 2 149 14 14 LYS HG3 H 1.365 0.020 2 150 14 14 LYS CA C 59.383 0.400 1 151 14 14 LYS CB C 32.700 0.400 1 152 14 14 LYS CD C 29.874 0.400 1 153 14 14 LYS CE C 42.566 0.400 1 154 14 14 LYS CG C 27.258 0.400 1 155 14 14 LYS N N 116.991 0.400 1 156 15 15 LEU H H 7.803 0.020 1 157 15 15 LEU HA H 4.444 0.020 1 158 15 15 LEU HB2 H 2.063 0.020 2 159 15 15 LEU HB3 H 1.780 0.020 2 160 15 15 LEU HD1 H 1.048 0.020 2 161 15 15 LEU HD2 H 1.016 0.020 2 162 15 15 LEU HG H 1.906 0.020 1 163 15 15 LEU CA C 57.093 0.400 1 164 15 15 LEU CB C 44.113 0.400 1 165 15 15 LEU CD1 C 25.601 0.400 1 166 15 15 LEU CD2 C 23.922 0.400 1 167 15 15 LEU CG C 27.576 0.400 1 168 15 15 LEU N N 118.420 0.400 1 169 16 16 GLU H H 8.136 0.020 1 170 16 16 GLU HA H 4.537 0.020 1 171 16 16 GLU HB2 H 2.234 0.020 2 172 16 16 GLU HB3 H 1.953 0.020 2 173 16 16 GLU HG2 H 2.473 0.020 2 174 16 16 GLU HG3 H 2.341 0.020 2 175 16 16 GLU CA C 58.240 0.400 1 176 16 16 GLU CB C 31.942 0.400 1 177 16 16 GLU CG C 36.683 0.400 1 178 16 16 GLU N N 116.405 0.400 1 179 17 17 LEU H H 8.342 0.020 1 180 17 17 LEU HA H 5.035 0.020 1 181 17 17 LEU HB2 H 1.972 0.020 2 182 17 17 LEU HB3 H 1.329 0.020 2 183 17 17 LEU HD1 H 0.895 0.020 2 184 17 17 LEU HD2 H 1.010 0.020 2 185 17 17 LEU HG H 1.808 0.020 1 186 17 17 LEU CA C 54.248 0.400 1 187 17 17 LEU CB C 43.516 0.400 1 188 17 17 LEU CD1 C 27.046 0.400 1 189 17 17 LEU CD2 C 25.287 0.400 1 190 17 17 LEU CG C 28.573 0.400 1 191 17 17 LEU N N 119.498 0.400 1 192 18 18 GLU H H 9.154 0.020 1 193 18 18 GLU HA H 4.846 0.020 1 194 18 18 GLU HB2 H 2.126 0.020 2 195 18 18 GLU HB3 H 2.037 0.020 2 196 18 18 GLU HG2 H 2.309 0.020 2 197 18 18 GLU HG3 H 2.234 0.020 2 198 18 18 GLU CA C 55.021 0.400 1 199 18 18 GLU CB C 34.542 0.400 1 200 18 18 GLU CG C 36.465 0.400 1 201 18 18 GLU N N 120.310 0.400 1 202 19 19 GLY H H 8.982 0.020 1 203 19 19 GLY HA2 H 4.031 0.020 2 204 19 19 GLY HA3 H 3.898 0.020 2 205 19 19 GLY CA C 47.155 0.400 1 206 19 19 GLY N N 110.384 0.400 1 207 20 20 LYS HA H 4.208 0.020 1 208 20 20 LYS HB2 H 2.019 0.020 2 209 20 20 LYS HB3 H 2.019 0.020 2 210 20 20 LYS HD2 H 1.844 0.020 2 211 20 20 LYS HD3 H 1.844 0.020 2 212 20 20 LYS HE2 H 3.036 0.020 2 213 20 20 LYS HE3 H 3.036 0.020 2 214 20 20 LYS HG2 H 1.618 0.020 2 215 20 20 LYS HG3 H 1.618 0.020 2 216 20 20 LYS CA C 58.696 0.400 1 217 20 20 LYS CB C 32.710 0.400 1 218 20 20 LYS CD C 29.097 0.400 1 219 20 20 LYS CG C 24.906 0.400 1 220 21 21 GLU H H 8.056 0.020 1 221 21 21 GLU HA H 4.012 0.020 1 222 21 21 GLU HB2 H 2.476 0.020 2 223 21 21 GLU HB3 H 2.095 0.020 2 224 21 21 GLU HG2 H 2.766 0.020 2 225 21 21 GLU HG3 H 2.199 0.020 2 226 21 21 GLU CA C 60.956 0.400 1 227 21 21 GLU CB C 30.252 0.400 1 228 21 21 GLU CG C 37.946 0.400 1 229 21 21 GLU N N 116.305 0.400 1 230 22 22 GLN H H 6.971 0.020 1 231 22 22 GLN HA H 3.574 0.020 1 232 22 22 GLN HB2 H 2.244 0.020 2 233 22 22 GLN HB3 H 1.594 0.020 2 234 22 22 GLN HE21 H 7.774 0.020 2 235 22 22 GLN HE22 H 7.180 0.020 2 236 22 22 GLN HG2 H 2.285 0.020 2 237 22 22 GLN HG3 H 1.995 0.020 2 238 22 22 GLN CA C 59.565 0.400 1 239 22 22 GLN CB C 30.242 0.400 1 240 22 22 GLN CG C 36.100 0.400 1 241 22 22 GLN N N 118.163 0.400 1 242 22 22 GLN NE2 N 113.232 0.400 1 243 23 23 GLU H H 7.678 0.020 1 244 23 23 GLU HA H 4.004 0.020 1 245 23 23 GLU HB2 H 2.257 0.020 2 246 23 23 GLU HB3 H 2.257 0.020 2 247 23 23 GLU HG2 H 2.497 0.020 2 248 23 23 GLU HG3 H 2.254 0.020 2 249 23 23 GLU CA C 60.035 0.400 1 250 23 23 GLU CB C 30.425 0.400 1 251 23 23 GLU CG C 36.763 0.400 1 252 23 23 GLU N N 118.027 0.400 1 253 24 24 LEU H H 8.524 0.020 1 254 24 24 LEU HA H 4.068 0.020 1 255 24 24 LEU HB2 H 2.036 0.020 2 256 24 24 LEU HB3 H 1.375 0.020 2 257 24 24 LEU HD1 H 0.957 0.020 2 258 24 24 LEU HD2 H 0.981 0.020 2 259 24 24 LEU CA C 58.116 0.400 1 260 24 24 LEU CB C 42.760 0.400 1 261 24 24 LEU CD1 C 26.523 0.400 1 262 24 24 LEU CD2 C 23.462 0.400 1 263 24 24 LEU N N 119.021 0.400 1 264 25 25 ALA H H 8.159 0.020 1 265 25 25 ALA HA H 3.807 0.020 1 266 25 25 ALA HB H 1.370 0.020 1 267 25 25 ALA CA C 55.984 0.400 1 268 25 25 ALA CB C 20.760 0.400 1 269 25 25 ALA N N 121.211 0.400 1 270 26 26 LEU H H 7.845 0.020 1 271 26 26 LEU HA H 4.073 0.020 1 272 26 26 LEU HB2 H 2.039 0.020 2 273 26 26 LEU HB3 H 1.492 0.020 2 274 26 26 LEU HD1 H 0.964 0.020 2 275 26 26 LEU HD2 H 0.954 0.020 2 276 26 26 LEU HG H 2.018 0.020 1 277 26 26 LEU CA C 57.918 0.400 1 278 26 26 LEU CB C 41.678 0.400 1 279 26 26 LEU CD1 C 26.349 0.400 1 280 26 26 LEU CD2 C 23.071 0.400 1 281 26 26 LEU CG C 27.176 0.400 1 282 26 26 LEU N N 113.547 0.400 1 283 27 27 GLU H H 7.827 0.020 1 284 27 27 GLU HA H 4.276 0.020 1 285 27 27 GLU HB2 H 2.279 0.020 2 286 27 27 GLU HB3 H 2.279 0.020 2 287 27 27 GLU HG2 H 2.602 0.020 2 288 27 27 GLU HG3 H 2.490 0.020 2 289 27 27 GLU CA C 59.198 0.400 1 290 27 27 GLU CB C 30.321 0.400 1 291 27 27 GLU CG C 36.130 0.400 1 292 27 27 GLU N N 119.718 0.400 1 293 28 28 LEU H H 8.222 0.020 1 294 28 28 LEU HA H 4.122 0.020 1 295 28 28 LEU HB2 H 2.230 0.020 2 296 28 28 LEU HB3 H 1.901 0.020 2 297 28 28 LEU HD1 H 0.971 0.020 2 298 28 28 LEU HD2 H 0.940 0.020 2 299 28 28 LEU CA C 58.879 0.400 1 300 28 28 LEU CB C 42.746 0.400 1 301 28 28 LEU CD1 C 25.872 0.400 1 302 28 28 LEU CD2 C 24.994 0.400 1 303 28 28 LEU N N 120.851 0.400 1 304 29 29 LEU H H 7.089 0.020 1 305 29 29 LEU HA H 3.966 0.020 1 306 29 29 LEU HB2 H 1.912 0.020 2 307 29 29 LEU HB3 H 1.602 0.020 2 308 29 29 LEU HD1 H 0.952 0.020 2 309 29 29 LEU HD2 H 0.740 0.020 2 310 29 29 LEU HG H 2.220 0.020 1 311 29 29 LEU CA C 56.483 0.400 1 312 29 29 LEU CB C 40.386 0.400 1 313 29 29 LEU CD1 C 24.699 0.400 1 314 29 29 LEU CD2 C 23.270 0.400 1 315 29 29 LEU CG C 27.244 0.400 1 316 29 29 LEU N N 112.194 0.400 1 317 30 30 ASN H H 7.831 0.020 1 318 30 30 ASN HA H 4.612 0.020 1 319 30 30 ASN HB2 H 2.706 0.020 2 320 30 30 ASN HB3 H 2.546 0.020 2 321 30 30 ASN HD21 H 7.465 0.020 2 322 30 30 ASN HD22 H 7.080 0.020 2 323 30 30 ASN CA C 54.584 0.400 1 324 30 30 ASN CB C 38.563 0.400 1 325 30 30 ASN N N 115.311 0.400 1 326 30 30 ASN ND2 N 116.096 0.400 1 327 31 31 TYR H H 7.981 0.020 1 328 31 31 TYR HA H 4.629 0.020 1 329 31 31 TYR HB2 H 3.372 0.020 2 330 31 31 TYR HB3 H 2.884 0.020 2 331 31 31 TYR HD1 H 7.189 0.020 1 332 31 31 TYR HD2 H 7.189 0.020 1 333 31 31 TYR HE1 H 6.842 0.020 1 334 31 31 TYR HE2 H 6.842 0.020 1 335 31 31 TYR CA C 58.227 0.400 1 336 31 31 TYR CB C 39.063 0.400 1 337 31 31 TYR N N 120.355 0.400 1 338 32 32 LEU H H 7.256 0.020 1 339 32 32 LEU HA H 5.211 0.020 1 340 32 32 LEU HB2 H 1.795 0.020 2 341 32 32 LEU HB3 H 1.560 0.020 2 342 32 32 LEU HD1 H 0.920 0.020 2 343 32 32 LEU HD2 H 0.849 0.020 2 344 32 32 LEU HG H 1.834 0.020 1 345 32 32 LEU CA C 53.942 0.400 1 346 32 32 LEU CB C 46.037 0.400 1 347 32 32 LEU CD1 C 27.876 0.400 1 348 32 32 LEU CD2 C 24.226 0.400 1 349 32 32 LEU N N 119.514 0.400 1 350 33 33 ASN H H 8.924 0.020 1 351 33 33 ASN HA H 5.075 0.020 1 352 33 33 ASN HB2 H 3.614 0.020 2 353 33 33 ASN HB3 H 2.899 0.020 2 354 33 33 ASN HD21 H 7.917 0.020 2 355 33 33 ASN HD22 H 6.651 0.020 2 356 33 33 ASN CA C 50.793 0.400 1 357 33 33 ASN CB C 39.154 0.400 1 358 33 33 ASN N N 119.778 0.400 1 359 33 33 ASN ND2 N 111.671 0.400 1 360 34 34 GLU HA H 4.118 0.020 1 361 34 34 GLU HB2 H 2.121 0.020 2 362 34 34 GLU HB3 H 2.121 0.020 2 363 34 34 GLU HG2 H 2.280 0.020 2 364 34 34 GLU HG3 H 2.280 0.020 2 365 34 34 GLU CA C 59.118 0.400 1 366 34 34 GLU CB C 29.420 0.400 1 367 35 35 LYS H H 7.427 0.020 1 368 35 35 LYS HA H 4.299 0.020 1 369 35 35 LYS HB2 H 1.732 0.020 2 370 35 35 LYS HB3 H 1.732 0.020 2 371 35 35 LYS HD2 H 1.216 0.020 2 372 35 35 LYS HD3 H 1.146 0.020 2 373 35 35 LYS HE2 H 2.566 0.020 2 374 35 35 LYS HE3 H 2.467 0.020 2 375 35 35 LYS HG2 H 1.201 0.020 2 376 35 35 LYS HG3 H 0.970 0.020 2 377 35 35 LYS CA C 55.781 0.400 1 378 35 35 LYS CB C 34.297 0.400 1 379 35 35 LYS CD C 28.790 0.400 1 380 35 35 LYS CE C 42.355 0.400 1 381 35 35 LYS N N 115.916 0.400 1 382 36 36 GLY H H 7.866 0.020 1 383 36 36 GLY HA2 H 4.090 0.020 2 384 36 36 GLY HA3 H 3.368 0.020 2 385 36 36 GLY CA C 45.915 0.400 1 386 36 36 GLY N N 104.539 0.400 1 387 37 37 PHE H H 7.332 0.020 1 388 37 37 PHE HA H 5.434 0.020 1 389 37 37 PHE HB2 H 3.261 0.020 2 390 37 37 PHE HB3 H 2.697 0.020 2 391 37 37 PHE HD1 H 7.088 0.020 1 392 37 37 PHE HD2 H 7.088 0.020 1 393 37 37 PHE HE1 H 7.204 0.020 1 394 37 37 PHE HE2 H 7.204 0.020 1 395 37 37 PHE CA C 55.387 0.400 1 396 37 37 PHE CB C 40.611 0.400 1 397 37 37 PHE N N 117.533 0.400 1 398 38 38 LEU H H 7.969 0.020 1 399 38 38 LEU HA H 4.729 0.020 1 400 38 38 LEU HB2 H 2.050 0.020 2 401 38 38 LEU HB3 H 1.742 0.020 2 402 38 38 LEU HD1 H 1.033 0.020 2 403 38 38 LEU HD2 H 0.852 0.020 2 404 38 38 LEU HG H 1.788 0.020 1 405 38 38 LEU CA C 55.994 0.400 1 406 38 38 LEU CB C 43.437 0.400 1 407 38 38 LEU CD1 C 26.623 0.400 1 408 38 38 LEU CD2 C 24.188 0.400 1 409 38 38 LEU N N 120.010 0.400 1 410 39 39 SER H H 9.349 0.020 1 411 39 39 SER HA H 4.556 0.020 1 412 39 39 SER HB2 H 4.231 0.020 2 413 39 39 SER HB3 H 3.709 0.020 2 414 39 39 SER CA C 59.298 0.400 1 415 39 39 SER CB C 65.069 0.400 1 416 39 39 SER N N 118.732 0.400 1 417 40 40 LYS H H 7.471 0.020 1 418 40 40 LYS HA H 4.773 0.020 1 419 40 40 LYS HB2 H 1.971 0.020 2 420 40 40 LYS HB3 H 1.569 0.020 2 421 40 40 LYS HD2 H 1.695 0.020 2 422 40 40 LYS HD3 H 1.695 0.020 2 423 40 40 LYS HE2 H 3.176 0.020 2 424 40 40 LYS HE3 H 3.176 0.020 2 425 40 40 LYS HG2 H 1.676 0.020 2 426 40 40 LYS HG3 H 1.676 0.020 2 427 40 40 LYS CA C 54.458 0.400 1 428 40 40 LYS CB C 38.254 0.400 1 429 40 40 LYS CD C 29.528 0.400 1 430 40 40 LYS CG C 25.733 0.400 1 431 40 40 LYS N N 120.900 0.400 1 432 41 41 SER H H 8.667 0.020 1 433 41 41 SER HA H 4.593 0.020 1 434 41 41 SER HB2 H 4.571 0.020 2 435 41 41 SER HB3 H 4.190 0.020 2 436 41 41 SER CA C 58.144 0.400 1 437 41 41 SER CB C 65.432 0.400 1 438 41 41 SER N N 115.551 0.400 1 439 42 42 VAL H H 9.048 0.020 1 440 42 42 VAL HA H 3.607 0.020 1 441 42 42 VAL HB H 2.138 0.020 1 442 42 42 VAL HG1 H 1.148 0.020 2 443 42 42 VAL HG2 H 1.098 0.020 2 444 42 42 VAL CA C 67.360 0.400 1 445 42 42 VAL CB C 32.076 0.400 1 446 42 42 VAL CG1 C 23.153 0.400 1 447 42 42 VAL CG2 C 22.544 0.400 1 448 42 42 VAL N N 120.876 0.400 1 449 43 43 GLU H H 9.463 0.020 1 450 43 43 GLU HA H 3.916 0.020 1 451 43 43 GLU HB2 H 2.213 0.020 2 452 43 43 GLU HB3 H 2.023 0.020 2 453 43 43 GLU HG2 H 2.614 0.020 2 454 43 43 GLU HG3 H 2.318 0.020 2 455 43 43 GLU CA C 61.879 0.400 1 456 43 43 GLU CB C 29.222 0.400 1 457 43 43 GLU CG C 37.995 0.400 1 458 43 43 GLU N N 122.246 0.400 1 459 44 44 GLU H H 7.987 0.020 1 460 44 44 GLU HA H 4.134 0.020 1 461 44 44 GLU HB2 H 2.261 0.020 2 462 44 44 GLU HB3 H 2.037 0.020 2 463 44 44 GLU HG2 H 2.417 0.020 2 464 44 44 GLU HG3 H 2.318 0.020 2 465 44 44 GLU CA C 60.058 0.400 1 466 44 44 GLU CB C 30.513 0.400 1 467 44 44 GLU CG C 37.790 0.400 1 468 44 44 GLU N N 121.226 0.400 1 469 45 45 ILE H H 8.387 0.020 1 470 45 45 ILE HA H 3.218 0.020 1 471 45 45 ILE HB H 1.419 0.020 1 472 45 45 ILE HD1 H 0.648 0.020 1 473 45 45 ILE HG12 H 1.600 0.020 2 474 45 45 ILE HG13 H -0.181 0.020 2 475 45 45 ILE HG2 H 0.495 0.020 1 476 45 45 ILE CA C 65.952 0.400 1 477 45 45 ILE CB C 38.635 0.400 1 478 45 45 ILE CD1 C 15.824 0.400 1 479 45 45 ILE CG1 C 28.937 0.400 1 480 45 45 ILE CG2 C 18.992 0.400 1 481 45 45 ILE N N 120.875 0.400 1 482 46 46 SER H H 8.584 0.020 1 483 46 46 SER HA H 4.208 0.020 1 484 46 46 SER HB2 H 4.083 0.020 2 485 46 46 SER HB3 H 3.899 0.020 2 486 46 46 SER CA C 62.842 0.400 1 487 46 46 SER CB C 62.379 0.400 1 488 46 46 SER N N 116.539 0.400 1 489 47 47 ASP H H 7.279 0.020 1 490 47 47 ASP HA H 4.633 0.020 1 491 47 47 ASP HB2 H 2.890 0.020 2 492 47 47 ASP HB3 H 2.827 0.020 2 493 47 47 ASP CA C 57.616 0.400 1 494 47 47 ASP CB C 41.900 0.400 1 495 47 47 ASP N N 121.159 0.400 1 496 48 48 VAL H H 7.517 0.020 1 497 48 48 VAL HA H 3.898 0.020 1 498 48 48 VAL HB H 2.330 0.020 1 499 48 48 VAL HG1 H 1.180 0.020 2 500 48 48 VAL HG2 H 1.120 0.020 2 501 48 48 VAL CA C 66.037 0.400 1 502 48 48 VAL CB C 32.384 0.400 1 503 48 48 VAL CG1 C 22.372 0.400 1 504 48 48 VAL CG2 C 21.789 0.400 1 505 48 48 VAL N N 119.948 0.400 1 506 49 49 LEU H H 8.318 0.020 1 507 49 49 LEU HA H 4.238 0.020 1 508 49 49 LEU HB2 H 1.903 0.020 2 509 49 49 LEU HB3 H 1.583 0.020 2 510 49 49 LEU HD1 H 0.889 0.020 2 511 49 49 LEU HD2 H 0.971 0.020 2 512 49 49 LEU CA C 55.860 0.400 1 513 49 49 LEU CB C 42.200 0.400 1 514 49 49 LEU CD1 C 26.869 0.400 1 515 49 49 LEU CD2 C 22.888 0.400 1 516 49 49 LEU N N 118.149 0.400 1 517 50 50 ARG H H 8.060 0.020 1 518 50 50 ARG HA H 4.108 0.020 1 519 50 50 ARG HB2 H 2.257 0.020 2 520 50 50 ARG HB3 H 1.990 0.020 2 521 50 50 ARG HD2 H 3.337 0.020 2 522 50 50 ARG HD3 H 3.337 0.020 2 523 50 50 ARG HG2 H 1.701 0.020 2 524 50 50 ARG HG3 H 1.701 0.020 2 525 50 50 ARG CA C 56.946 0.400 1 526 50 50 ARG CB C 26.776 0.400 1 527 50 50 ARG CD C 43.859 0.400 1 528 50 50 ARG CG C 27.483 0.400 1 529 50 50 ARG N N 116.065 0.400 1 530 51 51 CYS H H 8.319 0.020 1 531 51 51 CYS HA H 5.256 0.020 1 532 51 51 CYS HB2 H 3.519 0.020 2 533 51 51 CYS HB3 H 2.601 0.020 2 534 51 51 CYS CA C 55.054 0.400 1 535 51 51 CYS CB C 32.111 0.400 1 536 51 51 CYS N N 115.935 0.400 1 537 52 52 SER H H 8.964 0.020 1 538 52 52 SER HA H 4.774 0.020 1 539 52 52 SER HB2 H 4.434 0.020 2 540 52 52 SER HB3 H 4.098 0.020 2 541 52 52 SER CA C 57.680 0.400 1 542 52 52 SER CB C 65.201 0.400 1 543 52 52 SER N N 117.118 0.400 1 544 53 53 VAL H H 8.882 0.020 1 545 53 53 VAL HA H 3.850 0.020 1 546 53 53 VAL HB H 2.154 0.020 1 547 53 53 VAL HG1 H 1.185 0.020 2 548 53 53 VAL HG2 H 1.043 0.020 2 549 53 53 VAL CA C 66.534 0.400 1 550 53 53 VAL CB C 32.062 0.400 1 551 53 53 VAL CG1 C 23.919 0.400 1 552 53 53 VAL CG2 C 21.691 0.400 1 553 53 53 VAL N N 125.459 0.400 1 554 54 54 GLU H H 8.545 0.020 1 555 54 54 GLU HA H 4.070 0.020 1 556 54 54 GLU HB2 H 2.147 0.020 2 557 54 54 GLU HB3 H 2.011 0.020 2 558 54 54 GLU HG2 H 2.407 0.020 2 559 54 54 GLU HG3 H 2.379 0.020 2 560 54 54 GLU CA C 60.488 0.400 1 561 54 54 GLU CB C 29.730 0.400 1 562 54 54 GLU CG C 37.245 0.400 1 563 54 54 GLU N N 118.744 0.400 1 564 55 55 GLU H H 7.908 0.020 1 565 55 55 GLU HA H 4.120 0.020 1 566 55 55 GLU HB2 H 2.279 0.020 2 567 55 55 GLU HB3 H 2.042 0.020 2 568 55 55 GLU HG2 H 2.431 0.020 2 569 55 55 GLU HG3 H 2.304 0.020 2 570 55 55 GLU CA C 59.417 0.400 1 571 55 55 GLU CB C 30.370 0.400 1 572 55 55 GLU CG C 36.948 0.400 1 573 55 55 GLU N N 120.086 0.400 1 574 56 56 LEU H H 7.956 0.020 1 575 56 56 LEU HA H 4.187 0.020 1 576 56 56 LEU HB2 H 1.940 0.020 2 577 56 56 LEU HB3 H 1.650 0.020 2 578 56 56 LEU HD1 H 0.912 0.020 2 579 56 56 LEU HD2 H 0.984 0.020 2 580 56 56 LEU CA C 57.828 0.400 1 581 56 56 LEU CB C 42.460 0.400 1 582 56 56 LEU CD1 C 27.338 0.400 1 583 56 56 LEU N N 121.358 0.400 1 584 57 57 GLU H H 9.025 0.020 1 585 57 57 GLU HA H 4.683 0.020 1 586 57 57 GLU HB2 H 2.234 0.020 2 587 57 57 GLU HB3 H 1.986 0.020 2 588 57 57 GLU HG2 H 2.520 0.020 2 589 57 57 GLU HG3 H 2.520 0.020 2 590 57 57 GLU CA C 58.462 0.400 1 591 57 57 GLU CB C 29.113 0.400 1 592 57 57 GLU CG C 37.664 0.400 1 593 57 57 GLU N N 121.275 0.400 1 594 58 58 LYS H H 7.791 0.020 1 595 58 58 LYS HA H 4.060 0.020 1 596 58 58 LYS HB2 H 2.055 0.020 2 597 58 58 LYS HB3 H 2.055 0.020 2 598 58 58 LYS HD2 H 1.805 0.020 2 599 58 58 LYS HD3 H 1.805 0.020 2 600 58 58 LYS HE2 H 3.062 0.020 2 601 58 58 LYS HE3 H 3.062 0.020 2 602 58 58 LYS HG2 H 1.752 0.020 2 603 58 58 LYS HG3 H 1.478 0.020 2 604 58 58 LYS CA C 60.282 0.400 1 605 58 58 LYS CB C 32.629 0.400 1 606 58 58 LYS CD C 29.745 0.400 1 607 58 58 LYS CG C 26.084 0.400 1 608 58 58 LYS N N 119.508 0.400 1 609 59 59 VAL H H 7.595 0.020 1 610 59 59 VAL HA H 3.616 0.020 1 611 59 59 VAL HB H 2.422 0.020 1 612 59 59 VAL HG1 H 1.318 0.020 2 613 59 59 VAL HG2 H 1.055 0.020 2 614 59 59 VAL CA C 67.467 0.400 1 615 59 59 VAL CB C 32.232 0.400 1 616 59 59 VAL CG1 C 24.907 0.400 1 617 59 59 VAL CG2 C 22.138 0.400 1 618 59 59 VAL N N 119.280 0.400 1 619 60 60 ARG H H 9.266 0.020 1 620 60 60 ARG HA H 3.622 0.020 1 621 60 60 ARG HB2 H 2.284 0.020 2 622 60 60 ARG HB3 H 1.658 0.020 2 623 60 60 ARG HG2 H 1.721 0.020 2 624 60 60 ARG HG3 H 1.462 0.020 2 625 60 60 ARG CA C 61.165 0.400 1 626 60 60 ARG CB C 32.229 0.400 1 627 60 60 ARG N N 123.719 0.400 1 628 61 61 GLN H H 8.527 0.020 1 629 61 61 GLN HA H 3.832 0.020 1 630 61 61 GLN HB2 H 2.316 0.020 2 631 61 61 GLN HB3 H 2.194 0.020 2 632 61 61 GLN HE21 H 7.905 0.020 2 633 61 61 GLN HE22 H 7.131 0.020 2 634 61 61 GLN HG2 H 2.708 0.020 2 635 61 61 GLN HG3 H 2.625 0.020 2 636 61 61 GLN CA C 59.187 0.400 1 637 61 61 GLN CB C 28.444 0.400 1 638 61 61 GLN CG C 34.195 0.400 1 639 61 61 GLN N N 114.116 0.400 1 640 61 61 GLN NE2 N 115.651 0.400 1 641 62 62 LYS H H 7.407 0.020 1 642 62 62 LYS HA H 4.251 0.020 1 643 62 62 LYS HB2 H 2.245 0.020 2 644 62 62 LYS HB3 H 1.843 0.020 2 645 62 62 LYS HD2 H 1.741 0.020 2 646 62 62 LYS HD3 H 1.665 0.020 2 647 62 62 LYS HE2 H 2.995 0.020 2 648 62 62 LYS HE3 H 2.995 0.020 2 649 62 62 LYS HG2 H 1.929 0.020 2 650 62 62 LYS HG3 H 1.434 0.020 2 651 62 62 LYS CA C 60.118 0.400 1 652 62 62 LYS CB C 33.433 0.400 1 653 62 62 LYS CD C 30.685 0.400 1 654 62 62 LYS CG C 27.086 0.400 1 655 62 62 LYS N N 117.899 0.400 1 656 63 63 VAL H H 8.342 0.020 1 657 63 63 VAL HA H 3.459 0.020 1 658 63 63 VAL HB H 2.271 0.020 1 659 63 63 VAL HG1 H 0.995 0.020 2 660 63 63 VAL HG2 H 1.060 0.020 2 661 63 63 VAL CA C 67.408 0.400 1 662 63 63 VAL CB C 32.083 0.400 1 663 63 63 VAL CG1 C 24.962 0.400 1 664 63 63 VAL CG2 C 22.852 0.400 1 665 63 63 VAL N N 122.169 0.400 1 666 64 64 LEU H H 8.440 0.020 1 667 64 64 LEU HA H 4.083 0.020 1 668 64 64 LEU HB2 H 1.946 0.020 2 669 64 64 LEU HB3 H 1.565 0.020 2 670 64 64 LEU HD1 H 0.914 0.020 2 671 64 64 LEU HD2 H 0.734 0.020 2 672 64 64 LEU CA C 58.388 0.400 1 673 64 64 LEU CB C 44.368 0.400 1 674 64 64 LEU CD1 C 25.783 0.400 1 675 64 64 LEU CD2 C 24.422 0.400 1 676 64 64 LEU N N 117.605 0.400 1 677 65 65 ARG H H 6.693 0.020 1 678 65 65 ARG HA H 4.430 0.020 1 679 65 65 ARG HB2 H 2.323 0.020 2 680 65 65 ARG HB3 H 1.566 0.020 2 681 65 65 ARG HD2 H 3.266 0.020 2 682 65 65 ARG HD3 H 3.266 0.020 2 683 65 65 ARG HE H 7.578 0.020 1 684 65 65 ARG HG2 H 1.832 0.020 2 685 65 65 ARG HG3 H 1.651 0.020 2 686 65 65 ARG CA C 56.298 0.400 1 687 65 65 ARG CB C 30.799 0.400 1 688 65 65 ARG CD C 43.458 0.400 1 689 65 65 ARG CG C 30.418 0.400 1 690 65 65 ARG N N 111.719 0.400 1 691 65 65 ARG NE N 86.521 0.400 1 692 66 66 LEU H H 7.557 0.020 1 693 66 66 LEU HA H 4.511 0.020 1 694 66 66 LEU HB2 H 1.998 0.020 2 695 66 66 LEU HB3 H 1.318 0.020 2 696 66 66 LEU HD1 H 0.808 0.020 2 697 66 66 LEU HD2 H 0.798 0.020 2 698 66 66 LEU HG H 2.172 0.020 1 699 66 66 LEU CA C 54.121 0.400 1 700 66 66 LEU CB C 42.419 0.400 1 701 66 66 LEU CD1 C 27.857 0.400 1 702 66 66 LEU CD2 C 23.153 0.400 1 703 66 66 LEU CG C 26.266 0.400 1 704 66 66 LEU N N 122.677 0.400 1 705 67 67 GLU HA H 4.394 0.020 1 706 67 67 GLU HB2 H 1.945 0.020 2 707 67 67 GLU HB3 H 1.824 0.020 2 708 67 67 GLU HG2 H 2.382 0.020 2 709 67 67 GLU HG3 H 2.289 0.020 2 710 67 67 GLU CA C 54.783 0.400 1 711 67 67 GLU CB C 31.026 0.400 1 712 67 67 GLU CG C 36.912 0.400 1 713 68 68 PRO HA H 4.649 0.020 1 714 68 68 PRO HB2 H 2.390 0.020 2 715 68 68 PRO HB3 H 2.269 0.020 2 716 68 68 PRO HD2 H 3.600 0.020 2 717 68 68 PRO HD3 H 3.490 0.020 2 718 68 68 PRO HG2 H 1.857 0.020 2 719 68 68 PRO HG3 H 1.857 0.020 2 720 68 68 PRO CA C 63.006 0.400 1 721 68 68 PRO CB C 34.305 0.400 1 722 68 68 PRO CD C 50.516 0.400 1 723 68 68 PRO CG C 25.518 0.400 1 724 69 69 LEU HA H 4.486 0.020 1 725 69 69 LEU HB2 H 1.937 0.020 2 726 69 69 LEU HB3 H 1.684 0.020 2 727 69 69 LEU HD1 H 1.052 0.020 2 728 69 69 LEU HD2 H 0.917 0.020 2 729 69 69 LEU HG H 1.165 0.020 1 730 69 69 LEU CA C 57.093 0.400 1 731 69 69 LEU CB C 44.546 0.400 1 732 69 69 LEU CD1 C 25.750 0.400 1 733 69 69 LEU CD2 C 25.646 0.400 1 734 70 70 GLY H H 9.295 0.020 1 735 70 70 GLY HA2 H 4.341 0.020 2 736 70 70 GLY HA3 H 3.497 0.020 2 737 70 70 GLY CA C 46.552 0.400 1 738 70 70 GLY N N 108.643 0.400 1 739 71 71 VAL H H 7.726 0.020 1 740 71 71 VAL HA H 3.538 0.020 1 741 71 71 VAL HB H 2.294 0.020 1 742 71 71 VAL HG1 H 1.015 0.020 2 743 71 71 VAL HG2 H 0.762 0.020 2 744 71 71 VAL CA C 65.623 0.400 1 745 71 71 VAL CB C 30.251 0.400 1 746 71 71 VAL CG1 C 24.400 0.400 1 747 71 71 VAL CG2 C 23.338 0.400 1 748 71 71 VAL N N 110.808 0.400 1 749 72 72 CYS H H 8.022 0.020 1 750 72 72 CYS HA H 3.469 0.020 1 751 72 72 CYS HB2 H 3.929 0.020 2 752 72 72 CYS HB3 H 3.075 0.020 2 753 72 72 CYS CA C 62.733 0.400 1 754 72 72 CYS CB C 27.163 0.400 1 755 72 72 CYS N N 109.483 0.400 1 756 73 73 SER H H 7.996 0.020 1 757 73 73 SER HA H 4.439 0.020 1 758 73 73 SER HB2 H 4.215 0.020 2 759 73 73 SER HB3 H 4.075 0.020 2 760 73 73 SER CA C 62.145 0.400 1 761 73 73 SER CB C 66.013 0.400 1 762 73 73 SER N N 118.630 0.400 1 763 74 74 LYS H H 10.186 0.020 1 764 74 74 LYS HA H 4.172 0.020 1 765 74 74 LYS HB2 H 1.920 0.020 2 766 74 74 LYS HB3 H 1.798 0.020 2 767 74 74 LYS HE2 H 3.143 0.020 2 768 74 74 LYS HE3 H 3.143 0.020 2 769 74 74 LYS HG2 H 1.770 0.020 2 770 74 74 LYS HG3 H 1.614 0.020 2 771 74 74 LYS CA C 59.848 0.400 1 772 74 74 LYS CB C 34.278 0.400 1 773 74 74 LYS CG C 26.695 0.400 1 774 74 74 LYS N N 123.341 0.400 1 775 75 75 ASP H H 7.542 0.020 1 776 75 75 ASP HA H 3.538 0.020 1 777 75 75 ASP HB2 H 3.170 0.020 2 778 75 75 ASP HB3 H 2.893 0.020 2 779 75 75 ASP CA C 52.472 0.400 1 780 75 75 ASP CB C 42.360 0.400 1 781 75 75 ASP N N 112.035 0.400 1 782 76 76 VAL H H 8.128 0.020 1 783 76 76 VAL HA H 4.106 0.020 1 784 76 76 VAL HB H 1.947 0.020 1 785 76 76 VAL HG1 H 1.000 0.020 2 786 76 76 VAL HG2 H 0.209 0.020 2 787 76 76 VAL CA C 65.179 0.400 1 788 76 76 VAL CB C 32.174 0.400 1 789 76 76 VAL CG1 C 22.210 0.400 1 790 76 76 VAL CG2 C 18.972 0.400 1 791 76 76 VAL N N 117.992 0.400 1 792 77 77 TRP H H 6.869 0.020 1 793 77 77 TRP HA H 4.509 0.020 1 794 77 77 TRP HB2 H 3.597 0.020 2 795 77 77 TRP HB3 H 3.403 0.020 2 796 77 77 TRP HD1 H 7.434 0.020 1 797 77 77 TRP HE1 H 10.390 0.020 1 798 77 77 TRP HE3 H 7.639 0.020 1 799 77 77 TRP CA C 59.207 0.400 1 800 77 77 TRP CB C 28.941 0.400 1 801 77 77 TRP N N 123.077 0.400 1 802 77 77 TRP NE1 N 130.090 0.400 1 803 78 78 GLU H H 8.593 0.020 1 804 78 78 GLU HA H 4.318 0.020 1 805 78 78 GLU HB2 H 2.455 0.020 2 806 78 78 GLU HB3 H 2.437 0.020 2 807 78 78 GLU HG2 H 2.565 0.020 2 808 78 78 GLU HG3 H 2.565 0.020 2 809 78 78 GLU CA C 60.038 0.400 1 810 78 78 GLU CB C 31.178 0.400 1 811 78 78 GLU CG C 38.261 0.400 1 812 78 78 GLU N N 121.505 0.400 1 813 79 79 PHE H H 8.071 0.020 1 814 79 79 PHE HA H 4.986 0.020 1 815 79 79 PHE HB2 H 3.910 0.020 2 816 79 79 PHE HB3 H 3.457 0.020 2 817 79 79 PHE HD1 H 7.244 0.020 1 818 79 79 PHE HD2 H 7.244 0.020 1 819 79 79 PHE CA C 58.749 0.400 1 820 79 79 PHE CB C 39.732 0.400 1 821 79 79 PHE N N 118.384 0.400 1 822 80 80 LEU H H 9.309 0.020 1 823 80 80 LEU HA H 3.970 0.020 1 824 80 80 LEU HB2 H 2.229 0.020 2 825 80 80 LEU HB3 H 1.326 0.020 2 826 80 80 LEU HD1 H 0.713 0.020 2 827 80 80 LEU HD2 H 0.744 0.020 2 828 80 80 LEU HG H 2.003 0.020 1 829 80 80 LEU CA C 59.307 0.400 1 830 80 80 LEU CB C 43.257 0.400 1 831 80 80 LEU CD1 C 27.048 0.400 1 832 80 80 LEU CD2 C 24.384 0.400 1 833 80 80 LEU N N 122.915 0.400 1 834 81 81 GLU H H 8.282 0.020 1 835 81 81 GLU HA H 3.832 0.020 1 836 81 81 GLU HB2 H 2.461 0.020 2 837 81 81 GLU HB3 H 2.204 0.020 2 838 81 81 GLU HG2 H 2.797 0.020 2 839 81 81 GLU HG3 H 2.187 0.020 2 840 81 81 GLU CA C 62.069 0.400 1 841 81 81 GLU CB C 30.249 0.400 1 842 81 81 GLU CG C 38.869 0.400 1 843 81 81 GLU N N 119.345 0.400 1 844 82 82 LEU H H 8.236 0.020 1 845 82 82 LEU HA H 4.187 0.020 1 846 82 82 LEU HB2 H 2.165 0.020 2 847 82 82 LEU HB3 H 2.013 0.020 2 848 82 82 LEU HD1 H 1.174 0.020 2 849 82 82 LEU HD2 H 1.109 0.020 2 850 82 82 LEU HG H 1.855 0.020 1 851 82 82 LEU CA C 58.348 0.400 1 852 82 82 LEU CB C 42.827 0.400 1 853 82 82 LEU CD1 C 27.248 0.400 1 854 82 82 LEU CD2 C 25.571 0.400 1 855 82 82 LEU N N 120.013 0.400 1 856 83 83 GLN H H 7.949 0.020 1 857 83 83 GLN HA H 3.812 0.020 1 858 83 83 GLN HB2 H 2.148 0.020 2 859 83 83 GLN HB3 H 2.148 0.020 2 860 83 83 GLN CA C 60.248 0.400 1 861 83 83 GLN CB C 33.537 0.400 1 862 83 83 GLN N N 116.443 0.400 1 863 84 84 ILE H H 8.407 0.020 1 864 84 84 ILE HA H 3.644 0.020 1 865 84 84 ILE HB H 2.208 0.020 1 866 84 84 ILE HD1 H 0.827 0.020 1 867 84 84 ILE HG12 H 2.013 0.020 2 868 84 84 ILE HG13 H 0.943 0.020 2 869 84 84 ILE HG2 H 1.118 0.020 1 870 84 84 ILE CA C 67.288 0.400 1 871 84 84 ILE CB C 38.305 0.400 1 872 84 84 ILE CD1 C 15.520 0.400 1 873 84 84 ILE CG1 C 30.573 0.400 1 874 84 84 ILE CG2 C 20.185 0.400 1 875 84 84 ILE N N 120.422 0.400 1 876 85 85 GLU H H 7.741 0.020 1 877 85 85 GLU HA H 3.811 0.020 1 878 85 85 GLU HB2 H 2.417 0.020 2 879 85 85 GLU HB3 H 2.135 0.020 2 880 85 85 GLU HG2 H 2.690 0.020 2 881 85 85 GLU HG3 H 2.690 0.020 2 882 85 85 GLU CA C 59.862 0.400 1 883 85 85 GLU CB C 30.360 0.400 1 884 85 85 GLU CG C 36.758 0.400 1 885 85 85 GLU N N 115.705 0.400 1 886 86 86 GLU H H 7.818 0.020 1 887 86 86 GLU HA H 4.274 0.020 1 888 86 86 GLU HB2 H 2.255 0.020 2 889 86 86 GLU HB3 H 1.956 0.020 2 890 86 86 GLU HG2 H 2.525 0.020 2 891 86 86 GLU HG3 H 2.294 0.020 2 892 86 86 GLU CA C 58.068 0.400 1 893 86 86 GLU CB C 31.424 0.400 1 894 86 86 GLU CG C 36.864 0.400 1 895 86 86 GLU N N 114.297 0.400 1 896 87 87 ILE H H 8.753 0.020 1 897 87 87 ILE HA H 3.976 0.020 1 898 87 87 ILE HB H 1.547 0.020 1 899 87 87 ILE HD1 H 0.783 0.020 1 900 87 87 ILE HG12 H 1.421 0.020 2 901 87 87 ILE HG13 H 1.127 0.020 2 902 87 87 ILE HG2 H 0.183 0.020 1 903 87 87 ILE CA C 62.660 0.400 1 904 87 87 ILE CB C 39.275 0.400 1 905 87 87 ILE CD1 C 12.918 0.400 1 906 87 87 ILE CG1 C 28.730 0.400 1 907 87 87 ILE CG2 C 17.134 0.400 1 908 87 87 ILE N N 118.890 0.400 1 909 88 88 TYR H H 8.059 0.020 1 910 88 88 TYR HA H 5.447 0.020 1 911 88 88 TYR HB2 H 3.383 0.020 2 912 88 88 TYR HB3 H 2.770 0.020 2 913 88 88 TYR HD1 H 7.094 0.020 1 914 88 88 TYR HD2 H 7.094 0.020 1 915 88 88 TYR HE1 H 6.724 0.020 1 916 88 88 TYR HE2 H 6.724 0.020 1 917 88 88 TYR CA C 55.285 0.400 1 918 88 88 TYR CB C 40.687 0.400 1 919 88 88 TYR N N 119.252 0.400 1 920 89 89 PRO HA H 4.410 0.020 1 921 89 89 PRO HB2 H 2.585 0.020 2 922 89 89 PRO HB3 H 2.135 0.020 2 923 89 89 PRO HD2 H 3.726 0.020 2 924 89 89 PRO HD3 H 3.168 0.020 2 925 89 89 PRO HG2 H 2.139 0.020 2 926 89 89 PRO HG3 H 2.094 0.020 2 927 89 89 PRO CA C 66.374 0.400 1 928 89 89 PRO CB C 31.377 0.400 1 929 89 89 PRO CD C 50.660 0.400 1 930 89 89 PRO CG C 28.401 0.400 1 931 90 90 GLU H H 9.234 0.020 1 932 90 90 GLU HA H 4.379 0.020 1 933 90 90 GLU HB2 H 2.299 0.020 2 934 90 90 GLU HB3 H 2.200 0.020 2 935 90 90 GLU HG2 H 2.514 0.020 2 936 90 90 GLU HG3 H 2.434 0.020 2 937 90 90 GLU CA C 59.098 0.400 1 938 90 90 GLU CB C 29.461 0.400 1 939 90 90 GLU CG C 37.206 0.400 1 940 90 90 GLU N N 117.574 0.400 1 941 91 91 GLU H H 7.966 0.020 1 942 91 91 GLU HA H 4.890 0.020 1 943 91 91 GLU HB2 H 2.428 0.020 2 944 91 91 GLU HB3 H 1.849 0.020 2 945 91 91 GLU HG2 H 2.187 0.020 2 946 91 91 GLU HG3 H 2.187 0.020 2 947 91 91 GLU CA C 55.324 0.400 1 948 91 91 GLU CB C 31.590 0.400 1 949 91 91 GLU CG C 37.782 0.400 1 950 91 91 GLU N N 119.310 0.400 1 951 92 92 GLU H H 7.263 0.020 1 952 92 92 GLU HA H 3.789 0.020 1 953 92 92 GLU HB2 H 2.345 0.020 2 954 92 92 GLU HB3 H 2.124 0.020 2 955 92 92 GLU HG2 H 2.340 0.020 2 956 92 92 GLU HG3 H 2.244 0.020 2 957 92 92 GLU CA C 60.628 0.400 1 958 92 92 GLU CB C 30.531 0.400 1 959 92 92 GLU CG C 36.065 0.400 1 960 92 92 GLU N N 121.332 0.400 1 961 93 93 GLU H H 8.646 0.020 1 962 93 93 GLU HA H 4.127 0.020 1 963 93 93 GLU HB2 H 2.269 0.020 2 964 93 93 GLU HB3 H 2.159 0.020 2 965 93 93 GLU HG2 H 2.433 0.020 2 966 93 93 GLU HG3 H 2.321 0.020 2 967 93 93 GLU CA C 60.528 0.400 1 968 93 93 GLU CB C 29.744 0.400 1 969 93 93 GLU CG C 37.700 0.400 1 970 93 93 GLU N N 118.207 0.400 1 971 94 94 ILE H H 7.766 0.020 1 972 94 94 ILE HA H 3.976 0.020 1 973 94 94 ILE HB H 1.971 0.020 1 974 94 94 ILE HD1 H 1.000 0.020 1 975 94 94 ILE HG12 H 1.701 0.020 2 976 94 94 ILE HG13 H 1.364 0.020 2 977 94 94 ILE HG2 H 1.041 0.020 1 978 94 94 ILE CA C 64.361 0.400 1 979 94 94 ILE CB C 38.921 0.400 1 980 94 94 ILE CD1 C 13.850 0.400 1 981 94 94 ILE CG1 C 29.081 0.400 1 982 94 94 ILE CG2 C 17.981 0.400 1 983 94 94 ILE N N 119.072 0.400 1 984 95 95 LEU H H 8.340 0.020 1 985 95 95 LEU HA H 4.300 0.020 1 986 95 95 LEU HB2 H 1.983 0.020 2 987 95 95 LEU HB3 H 1.352 0.020 2 988 95 95 LEU HD1 H 0.655 0.020 2 989 95 95 LEU HD2 H 0.736 0.020 2 990 95 95 LEU HG H 1.849 0.020 1 991 95 95 LEU CA C 57.905 0.400 1 992 95 95 LEU CB C 42.144 0.400 1 993 95 95 LEU CD1 C 27.795 0.400 1 994 95 95 LEU CD2 C 23.288 0.400 1 995 95 95 LEU N N 121.325 0.400 1 996 96 96 LYS H H 8.899 0.020 1 997 96 96 LYS HA H 4.075 0.020 1 998 96 96 LYS HB2 H 2.150 0.020 2 999 96 96 LYS HB3 H 2.011 0.020 2 1000 96 96 LYS HE2 H 3.016 0.020 2 1001 96 96 LYS HE3 H 2.846 0.020 2 1002 96 96 LYS CA C 61.707 0.400 1 1003 96 96 LYS CB C 32.910 0.400 1 1004 96 96 LYS N N 120.018 0.400 1 1005 97 97 LYS H H 7.808 0.020 1 1006 97 97 LYS HA H 4.045 0.020 1 1007 97 97 LYS HB2 H 2.061 0.020 2 1008 97 97 LYS HB3 H 2.061 0.020 2 1009 97 97 LYS HD2 H 1.809 0.020 2 1010 97 97 LYS HD3 H 1.809 0.020 2 1011 97 97 LYS HE2 H 3.085 0.020 2 1012 97 97 LYS HE3 H 3.085 0.020 2 1013 97 97 LYS HG2 H 1.651 0.020 2 1014 97 97 LYS HG3 H 1.518 0.020 2 1015 97 97 LYS CA C 60.198 0.400 1 1016 97 97 LYS CB C 32.600 0.400 1 1017 97 97 LYS CD C 29.920 0.400 1 1018 97 97 LYS CG C 26.077 0.400 1 1019 97 97 LYS N N 121.016 0.400 1 1020 98 98 ALA H H 7.814 0.020 1 1021 98 98 ALA HA H 4.320 0.020 1 1022 98 98 ALA HB H 1.685 0.020 1 1023 98 98 ALA CA C 55.260 0.400 1 1024 98 98 ALA CB C 19.468 0.400 1 1025 98 98 ALA N N 122.102 0.400 1 1026 99 99 LEU H H 8.212 0.020 1 1027 99 99 LEU HA H 4.187 0.020 1 1028 99 99 LEU HB2 H 2.147 0.020 2 1029 99 99 LEU HB3 H 2.009 0.020 2 1030 99 99 LEU HD1 H 1.200 0.020 2 1031 99 99 LEU HG H 1.246 0.020 1 1032 99 99 LEU CA C 58.398 0.400 1 1033 99 99 LEU CB C 42.720 0.400 1 1034 99 99 LEU CD1 C 25.965 0.400 1 1035 99 99 LEU CG C 27.025 0.400 1 1036 99 99 LEU N N 118.467 0.400 1 1037 100 100 ARG H H 7.738 0.020 1 1038 100 100 ARG HA H 3.894 0.020 1 1039 100 100 ARG HB2 H 2.086 0.020 2 1040 100 100 ARG HB3 H 1.987 0.020 2 1041 100 100 ARG HD2 H 3.308 0.020 2 1042 100 100 ARG HD3 H 3.203 0.020 2 1043 100 100 ARG HG2 H 1.974 0.020 2 1044 100 100 ARG HG3 H 1.630 0.020 2 1045 100 100 ARG CA C 60.135 0.400 1 1046 100 100 ARG CB C 30.187 0.400 1 1047 100 100 ARG CD C 44.097 0.400 1 1048 100 100 ARG CG C 28.452 0.400 1 1049 100 100 ARG N N 119.100 0.400 1 1050 101 101 ASP H H 8.186 0.020 1 1051 101 101 ASP HA H 4.424 0.020 1 1052 101 101 ASP HB2 H 3.058 0.020 2 1053 101 101 ASP HB3 H 2.467 0.020 2 1054 101 101 ASP CA C 57.902 0.400 1 1055 101 101 ASP CB C 40.033 0.400 1 1056 101 101 ASP N N 121.899 0.400 1 1057 102 102 LEU H H 8.730 0.020 1 1058 102 102 LEU HA H 4.373 0.020 1 1059 102 102 LEU HB2 H 2.257 0.020 2 1060 102 102 LEU HB3 H 1.935 0.020 2 1061 102 102 LEU HD1 H 1.130 0.020 2 1062 102 102 LEU HD2 H 1.126 0.020 2 1063 102 102 LEU CA C 58.218 0.400 1 1064 102 102 LEU CB C 42.839 0.400 1 1065 102 102 LEU CD1 C 25.849 0.400 1 1066 102 102 LEU CD2 C 24.863 0.400 1 1067 102 102 LEU N N 124.505 0.400 1 1068 103 103 LYS HA H 3.726 0.020 1 1069 103 103 LYS HB2 H 1.593 0.020 2 1070 103 103 LYS HB3 H 1.217 0.020 2 1071 103 103 LYS HD2 H 1.034 0.020 2 1072 103 103 LYS HD3 H 0.778 0.020 2 1073 103 103 LYS HE2 H 2.207 0.020 2 1074 103 103 LYS HE3 H 2.207 0.020 2 1075 103 103 LYS HG2 H 0.694 0.020 2 1076 103 103 LYS HG3 H 0.694 0.020 2 1077 103 103 LYS CA C 59.760 0.400 1 1078 103 103 LYS CB C 32.822 0.400 1 1079 103 103 LYS CD C 29.710 0.400 1 1080 103 103 LYS CE C 41.764 0.400 1 1081 103 103 LYS CG C 25.324 0.400 1 1082 104 104 ARG H H 7.409 0.020 1 1083 104 104 ARG HA H 4.432 0.020 1 1084 104 104 ARG HB2 H 2.133 0.020 2 1085 104 104 ARG HB3 H 1.981 0.020 2 1086 104 104 ARG HD2 H 3.256 0.020 2 1087 104 104 ARG HD3 H 3.256 0.020 2 1088 104 104 ARG HG2 H 1.851 0.020 2 1089 104 104 ARG HG3 H 1.851 0.020 2 1090 104 104 ARG CA C 56.298 0.400 1 1091 104 104 ARG CB C 31.215 0.400 1 1092 104 104 ARG CD C 43.984 0.400 1 1093 104 104 ARG CG C 27.954 0.400 1 1094 104 104 ARG N N 115.912 0.400 1 1095 105 105 GLY H H 8.046 0.020 1 1096 105 105 GLY HA2 H 4.257 0.020 2 1097 105 105 GLY HA3 H 3.930 0.020 2 1098 105 105 GLY CA C 46.309 0.400 1 1099 105 105 GLY N N 108.860 0.400 1 1100 106 106 LYS H H 8.033 0.020 1 1101 106 106 LYS HA H 4.394 0.020 1 1102 106 106 LYS HB2 H 1.864 0.020 2 1103 106 106 LYS HB3 H 1.538 0.020 2 1104 106 106 LYS HD2 H 1.673 0.020 2 1105 106 106 LYS HD3 H 1.673 0.020 2 1106 106 106 LYS HE2 H 3.026 0.020 2 1107 106 106 LYS HE3 H 3.026 0.020 2 1108 106 106 LYS HG2 H 1.470 0.020 2 1109 106 106 LYS HG3 H 1.470 0.020 2 1110 106 106 LYS CA C 55.822 0.400 1 1111 106 106 LYS CB C 33.449 0.400 1 1112 106 106 LYS CD C 29.162 0.400 1 1113 106 106 LYS CG C 25.491 0.400 1 1114 106 106 LYS N N 121.082 0.400 1 1115 107 107 LYS H H 8.271 0.020 1 1116 107 107 LYS HA H 4.329 0.020 1 1117 107 107 LYS HB2 H 1.831 0.020 2 1118 107 107 LYS HB3 H 1.831 0.020 2 1119 107 107 LYS HE2 H 3.091 0.020 2 1120 107 107 LYS HE3 H 3.091 0.020 2 1121 107 107 LYS HG2 H 1.592 0.020 2 1122 107 107 LYS HG3 H 1.504 0.020 2 1123 107 107 LYS CA C 56.673 0.400 1 1124 107 107 LYS CB C 33.341 0.400 1 1125 107 107 LYS CG C 25.434 0.400 1 1126 107 107 LYS N N 121.869 0.400 1 1127 108 108 LEU H H 8.481 0.020 1 1128 108 108 LEU HA H 4.637 0.020 1 1129 108 108 LEU HB2 H 1.686 0.020 2 1130 108 108 LEU HB3 H 1.479 0.020 2 1131 108 108 LEU HD1 H 0.944 0.020 2 1132 108 108 LEU HD2 H 1.000 0.020 2 1133 108 108 LEU CA C 53.819 0.400 1 1134 108 108 LEU CB C 45.135 0.400 1 1135 108 108 LEU CD1 C 26.981 0.400 1 1136 108 108 LEU N N 124.360 0.400 1 1137 109 109 LYS H H 8.657 0.020 1 1138 109 109 LYS HA H 4.565 0.020 1 1139 109 109 LYS HB2 H 2.216 0.020 2 1140 109 109 LYS HB3 H 1.752 0.020 2 1141 109 109 LYS HD2 H 1.865 0.020 2 1142 109 109 LYS HD3 H 1.865 0.020 2 1143 109 109 LYS HE2 H 3.139 0.020 2 1144 109 109 LYS HE3 H 3.139 0.020 2 1145 109 109 LYS HG2 H 1.795 0.020 2 1146 109 109 LYS HG3 H 1.696 0.020 2 1147 109 109 LYS CA C 55.511 0.400 1 1148 109 109 LYS CB C 32.029 0.400 1 1149 109 109 LYS CD C 29.372 0.400 1 1150 109 109 LYS CG C 25.932 0.400 1 1151 109 109 LYS N N 123.165 0.400 1 1152 110 110 PRO HA H 4.232 0.020 1 1153 110 110 PRO HB2 H 2.498 0.020 2 1154 110 110 PRO HB3 H 2.105 0.020 2 1155 110 110 PRO HD2 H 4.030 0.020 2 1156 110 110 PRO HD3 H 3.933 0.020 2 1157 110 110 PRO HG2 H 2.335 0.020 2 1158 110 110 PRO HG3 H 2.204 0.020 2 1159 110 110 PRO CA C 66.732 0.400 1 1160 110 110 PRO CB C 32.481 0.400 1 1161 110 110 PRO CD C 51.075 0.400 1 1162 110 110 PRO CG C 28.315 0.400 1 1163 111 111 GLU HA H 4.221 0.020 1 1164 111 111 GLU HB2 H 2.101 0.020 2 1165 111 111 GLU HB3 H 2.101 0.020 2 1166 111 111 GLU HG2 H 2.435 0.020 2 1167 111 111 GLU HG3 H 2.343 0.020 2 1168 111 111 GLU CA C 59.819 0.400 1 1169 111 111 GLU CB C 29.250 0.400 1 1170 111 111 GLU CG C 37.000 0.400 1 1171 112 112 ILE H H 7.233 0.020 1 1172 112 112 ILE HA H 3.848 0.020 1 1173 112 112 ILE HB H 2.191 0.020 1 1174 112 112 ILE HD1 H 0.841 0.020 1 1175 112 112 ILE HG12 H 1.661 0.020 2 1176 112 112 ILE HG13 H 1.385 0.020 2 1177 112 112 ILE HG2 H 0.978 0.020 1 1178 112 112 ILE CA C 62.635 0.400 1 1179 112 112 ILE CB C 37.159 0.400 1 1180 112 112 ILE CD1 C 11.155 0.400 1 1181 112 112 ILE CG1 C 28.534 0.400 1 1182 112 112 ILE CG2 C 18.947 0.400 1 1183 112 112 ILE N N 120.783 0.400 1 1184 113 113 LYS H H 8.268 0.020 1 1185 113 113 LYS HA H 3.849 0.020 1 1186 113 113 LYS HB2 H 1.833 0.020 2 1187 113 113 LYS HB3 H 1.833 0.020 2 1188 113 113 LYS CA C 60.248 0.400 1 1189 113 113 LYS CB C 32.668 0.400 1 1190 113 113 LYS N N 121.680 0.400 1 1191 114 114 GLY H H 8.460 0.020 1 1192 114 114 GLY HA2 H 3.989 0.020 2 1193 114 114 GLY HA3 H 3.900 0.020 2 1194 114 114 GLY CA C 47.600 0.400 1 1195 114 114 GLY N N 105.413 0.400 1 1196 115 115 LYS H H 7.352 0.020 1 1197 115 115 LYS HA H 4.189 0.020 1 1198 115 115 LYS HB2 H 1.852 0.020 2 1199 115 115 LYS HB3 H 1.408 0.020 2 1200 115 115 LYS HD2 H 1.384 0.020 2 1201 115 115 LYS HD3 H 1.358 0.020 2 1202 115 115 LYS HE2 H 2.895 0.020 2 1203 115 115 LYS HE3 H 2.895 0.020 2 1204 115 115 LYS HG2 H 1.621 0.020 2 1205 115 115 LYS HG3 H 1.416 0.020 2 1206 115 115 LYS CA C 59.689 0.400 1 1207 115 115 LYS CB C 33.428 0.400 1 1208 115 115 LYS CD C 29.933 0.400 1 1209 115 115 LYS CE C 42.213 0.400 1 1210 115 115 LYS CG C 26.851 0.400 1 1211 115 115 LYS N N 121.599 0.400 1 1212 116 116 LEU H H 8.046 0.020 1 1213 116 116 LEU HA H 4.153 0.020 1 1214 116 116 LEU HB2 H 1.891 0.020 2 1215 116 116 LEU HB3 H 1.891 0.020 2 1216 116 116 LEU HD1 H 1.004 0.020 2 1217 116 116 LEU HD2 H 0.892 0.020 2 1218 116 116 LEU HG H 1.499 0.020 1 1219 116 116 LEU CA C 57.698 0.400 1 1220 116 116 LEU CB C 42.070 0.400 1 1221 116 116 LEU CD2 C 23.913 0.400 1 1222 116 116 LEU N N 118.827 0.400 1 1223 117 117 SER H H 8.321 0.020 1 1224 117 117 SER HA H 4.334 0.020 1 1225 117 117 SER HB2 H 4.121 0.020 2 1226 117 117 SER HB3 H 4.121 0.020 2 1227 117 117 SER CA C 61.467 0.400 1 1228 117 117 SER CB C 63.613 0.400 1 1229 117 117 SER N N 114.829 0.400 1 1230 118 118 ARG H H 7.001 0.020 1 1231 118 118 ARG HA H 4.403 0.020 1 1232 118 118 ARG HB2 H 2.177 0.020 2 1233 118 118 ARG HB3 H 1.841 0.020 2 1234 118 118 ARG HD2 H 3.326 0.020 2 1235 118 118 ARG HD3 H 3.326 0.020 2 1236 118 118 ARG HG2 H 1.903 0.020 2 1237 118 118 ARG HG3 H 1.807 0.020 2 1238 118 118 ARG CA C 56.734 0.400 1 1239 118 118 ARG CB C 31.115 0.400 1 1240 118 118 ARG CG C 27.719 0.400 1 1241 118 118 ARG N N 118.114 0.400 1 1242 119 119 LEU H H 7.365 0.020 1 1243 119 119 LEU HA H 4.253 0.020 1 1244 119 119 LEU HB2 H 2.002 0.020 2 1245 119 119 LEU HB3 H 1.871 0.020 2 1246 119 119 LEU HD1 H 1.008 0.020 2 1247 119 119 LEU HD2 H 0.832 0.020 2 1248 119 119 LEU HG H 1.274 0.020 1 1249 119 119 LEU CA C 54.639 0.400 1 1250 119 119 LEU CB C 41.700 0.400 1 1251 119 119 LEU CD1 C 26.997 0.400 1 1252 119 119 LEU CD2 C 23.123 0.400 1 1253 119 119 LEU N N 119.181 0.400 1 1254 120 120 ARG H H 8.766 0.020 1 1255 120 120 ARG HA H 4.374 0.020 1 1256 120 120 ARG HB2 H 1.914 0.020 2 1257 120 120 ARG HB3 H 1.793 0.020 2 1258 120 120 ARG HD2 H 3.439 0.020 2 1259 120 120 ARG HD3 H 3.439 0.020 2 1260 120 120 ARG HG2 H 1.859 0.020 2 1261 120 120 ARG HG3 H 1.832 0.020 2 1262 120 120 ARG CA C 56.426 0.400 1 1263 120 120 ARG CB C 32.414 0.400 1 1264 120 120 ARG CD C 44.407 0.400 1 1265 120 120 ARG CG C 28.534 0.400 1 1266 120 120 ARG N N 122.099 0.400 1 1267 121 121 LEU H H 8.312 0.020 1 1268 121 121 LEU HA H 4.407 0.020 1 1269 121 121 LEU HB2 H 1.832 0.020 2 1270 121 121 LEU HB3 H 1.234 0.020 2 1271 121 121 LEU HD1 H 0.874 0.020 2 1272 121 121 LEU HD2 H 0.704 0.020 2 1273 121 121 LEU HG H 1.531 0.020 1 1274 121 121 LEU CA C 56.028 0.400 1 1275 121 121 LEU CB C 43.122 0.400 1 1276 121 121 LEU CD1 C 25.689 0.400 1 1277 121 121 LEU CD2 C 23.557 0.400 1 1278 121 121 LEU N N 118.761 0.400 1 1279 122 122 PHE H H 7.143 0.020 1 1280 122 122 PHE HA H 5.201 0.020 1 1281 122 122 PHE HB2 H 3.380 0.020 2 1282 122 122 PHE HB3 H 2.955 0.020 2 1283 122 122 PHE HD1 H 7.356 0.020 1 1284 122 122 PHE HD2 H 7.356 0.020 1 1285 122 122 PHE HE1 H 7.218 0.020 1 1286 122 122 PHE HE2 H 7.218 0.020 1 1287 122 122 PHE CA C 53.047 0.400 1 1288 122 122 PHE CB C 40.844 0.400 1 1289 122 122 PHE N N 112.750 0.400 1 1290 123 123 PRO HA H 3.908 0.020 1 1291 123 123 PRO HB2 H 1.700 0.020 2 1292 123 123 PRO HB3 H 1.494 0.020 2 1293 123 123 PRO HD2 H 2.857 0.020 2 1294 123 123 PRO HD3 H 2.561 0.020 2 1295 123 123 PRO HG2 H 1.221 0.020 2 1296 123 123 PRO HG3 H 1.221 0.020 2 1297 123 123 PRO CA C 65.478 0.400 1 1298 123 123 PRO CB C 33.248 0.400 1 1299 123 123 PRO CD C 51.697 0.400 1 1300 124 124 LEU H H 7.208 0.020 1 1301 124 124 LEU HA H 4.673 0.020 1 1302 124 124 LEU HB2 H 1.499 0.020 2 1303 124 124 LEU HB3 H 1.447 0.020 2 1304 124 124 LEU HD1 H 0.820 0.020 2 1305 124 124 LEU HD2 H 0.804 0.020 2 1306 124 124 LEU HG H 1.362 0.020 1 1307 124 124 LEU CA C 53.307 0.400 1 1308 124 124 LEU CB C 42.853 0.400 1 1309 124 124 LEU CD1 C 25.939 0.400 1 1310 124 124 LEU CD2 C 23.913 0.400 1 1311 124 124 LEU CG C 27.400 0.400 1 1312 124 124 LEU N N 113.875 0.400 1 1313 125 125 SER H H 8.990 0.020 1 1314 125 125 SER HA H 4.533 0.020 1 1315 125 125 SER HB2 H 3.938 0.020 2 1316 125 125 SER HB3 H 3.938 0.020 2 1317 125 125 SER CA C 59.198 0.400 1 1318 125 125 SER CB C 64.578 0.400 1 1319 125 125 SER N N 117.894 0.400 1 1320 126 126 SER H H 8.618 0.020 1 1321 126 126 SER HA H 4.614 0.020 1 1322 126 126 SER HB2 H 3.990 0.020 2 1323 126 126 SER HB3 H 3.935 0.020 2 1324 126 126 SER CA C 58.730 0.400 1 1325 126 126 SER CB C 64.367 0.400 1 1326 126 126 SER N N 118.602 0.400 1 1327 127 127 SER HA H 4.530 0.020 1 1328 127 127 SER HB2 H 3.918 0.020 2 1329 127 127 SER HB3 H 3.918 0.020 2 1330 127 127 SER CA C 58.954 0.400 1 1331 127 127 SER CB C 64.379 0.400 1 1332 128 128 ALA H H 8.345 0.020 1 1333 128 128 ALA HA H 4.432 0.020 1 1334 128 128 ALA HB H 1.487 0.020 1 1335 128 128 ALA CA C 52.963 0.400 1 1336 128 128 ALA CB C 19.924 0.400 1 1337 128 128 ALA N N 126.185 0.400 1 1338 129 129 GLU H H 8.329 0.020 1 1339 129 129 GLU HA H 4.353 0.020 1 1340 129 129 GLU HB2 H 2.163 0.020 2 1341 129 129 GLU HB3 H 2.037 0.020 2 1342 129 129 GLU HG2 H 2.374 0.020 2 1343 129 129 GLU HG3 H 2.299 0.020 2 1344 129 129 GLU CA C 57.111 0.400 1 1345 129 129 GLU CB C 30.949 0.400 1 1346 129 129 GLU N N 120.842 0.400 1 1347 130 130 LYS H H 7.947 0.020 1 1348 130 130 LYS HA H 3.835 0.020 1 1349 130 130 LYS HB2 H 1.986 0.020 2 1350 130 130 LYS HB3 H 1.986 0.020 2 1351 130 130 LYS HD2 H 1.819 0.020 2 1352 130 130 LYS HD3 H 1.751 0.020 2 1353 130 130 LYS HE2 H 3.103 0.020 2 1354 130 130 LYS HE3 H 3.103 0.020 2 1355 130 130 LYS HG2 H 1.598 0.020 2 1356 130 130 LYS HG3 H 1.538 0.020 2 1357 130 130 LYS CA C 57.756 0.400 1 1358 130 130 LYS CB C 33.156 0.400 1 1359 130 130 LYS CD C 29.553 0.400 1 1360 130 130 LYS CE C 42.398 0.400 1 1361 130 130 LYS CG C 24.716 0.400 1 1362 130 130 LYS N N 127.703 0.400 1 stop_ save_