data_15677 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solubilization of transmembrane proteins in water: structural studies of a water-soluble analogue of the potassium channel KcsA ; _BMRB_accession_number 15677 _BMRB_flat_file_name bmr15677.str _Entry_type original _Submission_date 2008-02-29 _Accession_date 2008-02-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'water soluble analogue of potassium channel, KcsA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Dejian . . 2 Xu Yan . . 3 Tillman Tommy . . 4 Tang Pei . . 5 Meirovitch Eva . . 6 Eckenhoff Roderic . . 7 Carnini Anna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 624 "13C chemical shifts" 411 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2010-04-15 update BMRB 'add related PDB ID' 2008-11-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR studies of a channel protein without membranes: structure and dynamics of water-solubilized KcsA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18948596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Dejian . . 2 Tillman Tommy S. . 3 Tang Pei . . 4 Meirovitch Eva . . 5 Eckenhoff Roderic . . 6 Carnini Anna . . 7 Xu Yan . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 105 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16537 _Page_last 16542 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'water-soluble analogue of KcsA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $WSK3 entity_2 $WSK3 entity_3 $WSK3 entity_4 $WSK3 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_WSK3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WSK3 _Molecular_mass 11404.746 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; SADHEREAQKAEEELQKVLE EASKKAVEAERGAPGAALIS YPDAIWWSVETATTVGYGDR YPVTEEGRKVAEQVMKAGIE VFALVTAALATDFVRREEER RGH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ASP 4 HIS 5 GLU 6 ARG 7 GLU 8 ALA 9 GLN 10 LYS 11 ALA 12 GLU 13 GLU 14 GLU 15 LEU 16 GLN 17 LYS 18 VAL 19 LEU 20 GLU 21 GLU 22 ALA 23 SER 24 LYS 25 LYS 26 ALA 27 VAL 28 GLU 29 ALA 30 GLU 31 ARG 32 GLY 33 ALA 34 PRO 35 GLY 36 ALA 37 ALA 38 LEU 39 ILE 40 SER 41 TYR 42 PRO 43 ASP 44 ALA 45 ILE 46 TRP 47 TRP 48 SER 49 VAL 50 GLU 51 THR 52 ALA 53 THR 54 THR 55 VAL 56 GLY 57 TYR 58 GLY 59 ASP 60 ARG 61 TYR 62 PRO 63 VAL 64 THR 65 GLU 66 GLU 67 GLY 68 ARG 69 LYS 70 VAL 71 ALA 72 GLU 73 GLN 74 VAL 75 MET 76 LYS 77 ALA 78 GLY 79 ILE 80 GLU 81 VAL 82 PHE 83 ALA 84 LEU 85 VAL 86 THR 87 ALA 88 ALA 89 LEU 90 ALA 91 THR 92 ASP 93 PHE 94 VAL 95 ARG 96 ARG 97 GLU 98 GLU 99 GLU 100 ARG 101 ARG 102 GLY 103 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 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 2K1E "Nmr Studies Of A Channel Protein Without Membranes: Structure And Dynamics Of Water-Solubilized Kcsa" 100.00 103 100.00 100.00 4.21e-65 PDB 2KB1 "Nmr Studies Of A Channel Protein Without Membrane: Structure And Dynamics Of Water-Solubilized Kcsa" 100.00 103 100.00 100.00 4.21e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $WSK3 'E. coli' 562 Eubacteria . Escherichia coli 'no natural source, designed variant of KcsA' 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 _Details $WSK3 'recombinant technology' . Escherichia coli Rosetta(DE3)pLysS pET-24a 'designed variant of KcsA' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_wsk3_15N _Saveframe_category sample _Sample_type solution _Details '0.2 mM relative to monomer concentration and 0.3 ml aqueous solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WSK3 0.2 mM [U-15N] D2O 55 M [U-2H] DSS 0.2 mM 'natural abundance' stop_ save_ save_wsk3_13C15N _Saveframe_category sample _Sample_type solution _Details '0.2 mM relative to monomer concentration and 0.3 ml aqueous solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WSK3 0.2 mM '[U-13C; U-15N]' D2O 55 M [U-2H] DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'program package for NMR structure calculation' save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.15.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'NMR structure calculation based on X-PLOR 3.851 by A.T. Brunger' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $wsk3_13C15N save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $wsk3_13C15N save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $wsk3_13C15N save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $wsk3_13C15N save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $wsk3_13C15N save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $wsk3_13C15N save_ save_T1,_T2,_hetNOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1, T2, hetNOE' _Sample_label $wsk3_13C15N save_ save_R2_dispersion_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'R2 dispersion' _Sample_label $wsk3_13C15N save_ save_diffusion_measurement_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'diffusion measurement' _Sample_label $wsk3_13C15N 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 . M pH 4.5 . pH pressure 1 . atm temperature 293 . 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 HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $wsk3_13C15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER H H 8.399 0.010 1 2 1 1 SER HA H 4.094 0.010 1 3 1 1 SER HB2 H 3.953 0.003 2 4 1 1 SER HB3 H 3.953 0.003 2 5 1 1 SER C C 170.732 0.100 1 6 1 1 SER CA C 59.193 0.100 1 7 1 1 SER CB C 62.908 0.100 1 8 1 1 SER N N 117.162 0.100 1 9 2 2 ALA H H 8.742 0.009 1 10 2 2 ALA HA H 4.302 0.004 1 11 2 2 ALA HB H 1.297 0.001 1 12 2 2 ALA C C 177.216 0.100 1 13 2 2 ALA CA C 52.876 0.058 1 14 2 2 ALA CB C 19.182 0.100 1 15 2 2 ALA N N 124.657 0.023 1 16 3 3 ASP H H 8.432 0.002 1 17 3 3 ASP HA H 4.530 0.010 1 18 3 3 ASP HB2 H 2.713 0.001 2 19 3 3 ASP HB3 H 2.713 0.001 2 20 3 3 ASP C C 176.023 0.100 1 21 3 3 ASP CA C 53.721 0.148 1 22 3 3 ASP CB C 38.752 0.100 1 23 3 3 ASP N N 118.729 0.069 1 24 4 4 HIS H H 8.549 0.012 1 25 4 4 HIS HA H 4.568 0.019 1 26 4 4 HIS HB2 H 3.239 0.002 1 27 4 4 HIS HB3 H 3.144 0.012 1 28 4 4 HIS HD2 H 7.219 0.010 1 29 4 4 HIS HE1 H 8.530 0.010 1 30 4 4 HIS C C 175.101 0.100 1 31 4 4 HIS CA C 56.640 0.100 1 32 4 4 HIS CB C 28.961 0.100 1 33 4 4 HIS CD2 C 119.713 0.100 1 34 4 4 HIS CE1 C 136.016 0.100 1 35 4 4 HIS N N 119.650 0.096 1 36 5 5 GLU H H 8.330 0.005 1 37 5 5 GLU HA H 4.207 0.001 1 38 5 5 GLU HB2 H 2.021 0.011 2 39 5 5 GLU HB3 H 2.021 0.011 2 40 5 5 GLU HG2 H 2.411 0.010 2 41 5 5 GLU HG3 H 2.411 0.010 2 42 5 5 GLU C C 175.749 0.100 1 43 5 5 GLU CA C 56.594 0.100 1 44 5 5 GLU CB C 29.285 0.100 1 45 5 5 GLU CG C 33.330 0.100 1 46 5 5 GLU N N 120.937 0.063 1 47 6 6 ARG H H 8.325 0.003 1 48 6 6 ARG HA H 4.571 0.010 1 49 6 6 ARG HB2 H 1.803 0.010 2 50 6 6 ARG HB3 H 1.803 0.010 2 51 6 6 ARG HD2 H 3.263 0.010 2 52 6 6 ARG HD3 H 3.263 0.010 2 53 6 6 ARG HE H 7.000 0.010 1 54 6 6 ARG HG2 H 1.636 0.010 2 55 6 6 ARG HG3 H 1.636 0.010 2 56 6 6 ARG HH11 H 6.373 0.010 2 57 6 6 ARG HH12 H 6.373 0.010 2 58 6 6 ARG HH21 H 6.726 0.010 2 59 6 6 ARG HH22 H 6.726 0.010 2 60 6 6 ARG C C 177.578 0.100 1 61 6 6 ARG CA C 56.716 0.100 1 62 6 6 ARG CB C 30.744 0.100 1 63 6 6 ARG CD C 43.200 0.100 1 64 6 6 ARG CG C 27.165 0.100 1 65 6 6 ARG N N 120.267 0.002 1 66 6 6 ARG NE N 108.520 0.100 1 67 7 7 GLU H H 8.136 0.003 1 68 7 7 GLU HA H 4.165 0.009 1 69 7 7 GLU HB2 H 2.007 0.006 2 70 7 7 GLU HB3 H 2.007 0.006 2 71 7 7 GLU HG2 H 2.448 0.010 2 72 7 7 GLU HG3 H 2.448 0.010 2 73 7 7 GLU C C 177.156 0.100 1 74 7 7 GLU CA C 57.125 0.100 1 75 7 7 GLU CB C 30.149 0.100 1 76 7 7 GLU CG C 33.260 0.100 1 77 7 7 GLU N N 121.008 0.007 1 78 8 8 ALA H H 8.325 0.001 1 79 8 8 ALA HA H 4.212 0.010 1 80 8 8 ALA HB H 1.353 0.010 1 81 8 8 ALA C C 178.913 0.100 1 82 8 8 ALA CA C 52.832 0.100 1 83 8 8 ALA CB C 18.909 0.100 1 84 8 8 ALA N N 124.538 0.048 1 85 9 9 GLN H H 8.159 0.010 1 86 9 9 GLN HA H 4.140 0.010 1 87 9 9 GLN HB2 H 2.050 0.005 2 88 9 9 GLN HB3 H 2.050 0.005 2 89 9 9 GLN HE21 H 6.816 0.001 1 90 9 9 GLN HE22 H 7.456 0.017 1 91 9 9 GLN HG2 H 2.376 0.018 2 92 9 9 GLN HG3 H 2.376 0.018 2 93 9 9 GLN C C 175.771 0.100 1 94 9 9 GLN CA C 57.655 0.100 1 95 9 9 GLN CB C 28.606 0.100 1 96 9 9 GLN CG C 33.120 0.100 1 97 9 9 GLN N N 124.103 0.100 1 98 9 9 GLN NE2 N 112.089 0.039 1 99 10 10 LYS H H 8.148 0.010 1 100 10 10 LYS HA H 4.204 0.010 1 101 10 10 LYS HB2 H 1.831 0.010 2 102 10 10 LYS HB3 H 1.831 0.010 2 103 10 10 LYS HD2 H 1.683 0.010 2 104 10 10 LYS HD3 H 1.683 0.010 2 105 10 10 LYS HE2 H 2.986 0.010 2 106 10 10 LYS HE3 H 2.986 0.010 2 107 10 10 LYS HG2 H 1.585 0.010 2 108 10 10 LYS HG3 H 1.585 0.010 2 109 10 10 LYS C C 177.798 0.100 1 110 10 10 LYS CA C 57.139 0.100 1 111 10 10 LYS CB C 33.040 0.100 1 112 10 10 LYS CD C 30.600 0.100 1 113 10 10 LYS CE C 42.000 0.100 1 114 10 10 LYS CG C 24.850 0.100 1 115 10 10 LYS N N 120.635 0.100 1 116 11 11 ALA H H 8.148 0.010 1 117 11 11 ALA HA H 4.140 0.010 1 118 11 11 ALA HB H 1.386 0.010 1 119 11 11 ALA C C 178.173 0.100 1 120 11 11 ALA CA C 53.351 0.100 1 121 11 11 ALA CB C 19.128 0.100 1 122 11 11 ALA N N 123.171 0.022 1 123 12 12 GLU H H 8.248 0.001 1 124 12 12 GLU HA H 4.222 0.010 1 125 12 12 GLU HB2 H 1.936 0.010 2 126 12 12 GLU HB3 H 1.936 0.010 2 127 12 12 GLU HG2 H 2.391 0.010 2 128 12 12 GLU HG3 H 2.391 0.010 2 129 12 12 GLU C C 176.385 0.100 1 130 12 12 GLU CA C 57.442 0.100 1 131 12 12 GLU CB C 30.001 0.100 1 132 12 12 GLU CG C 33.350 0.100 1 133 12 12 GLU N N 119.451 0.021 1 134 13 13 GLU H H 8.372 0.002 1 135 13 13 GLU HA H 4.265 0.010 1 136 13 13 GLU HB2 H 2.008 0.010 2 137 13 13 GLU HB3 H 2.008 0.010 2 138 13 13 GLU HG2 H 2.397 0.010 2 139 13 13 GLU HG3 H 2.397 0.010 2 140 13 13 GLU C C 178.060 0.100 1 141 13 13 GLU CA C 56.828 0.100 1 142 13 13 GLU CB C 30.082 0.100 1 143 13 13 GLU CG C 33.350 0.100 1 144 13 13 GLU N N 121.080 0.049 1 145 14 14 GLU H H 8.152 0.001 1 146 14 14 GLU HA H 4.142 0.010 1 147 14 14 GLU HB2 H 2.069 0.010 2 148 14 14 GLU HB3 H 2.069 0.010 2 149 14 14 GLU HG2 H 2.473 0.010 2 150 14 14 GLU HG3 H 2.473 0.010 2 151 14 14 GLU C C 176.274 0.100 1 152 14 14 GLU CA C 56.892 0.100 1 153 14 14 GLU CB C 28.169 0.100 1 154 14 14 GLU CG C 33.530 0.100 1 155 14 14 GLU N N 120.236 0.011 1 156 15 15 LEU H H 8.301 0.002 1 157 15 15 LEU HA H 4.224 0.010 1 158 15 15 LEU HB2 H 1.490 0.010 1 159 15 15 LEU HB3 H 1.688 0.010 1 160 15 15 LEU HD1 H 0.814 0.010 2 161 15 15 LEU HD2 H 0.787 0.010 2 162 15 15 LEU HG H 1.506 0.010 1 163 15 15 LEU C C 177.983 0.100 1 164 15 15 LEU CA C 56.344 0.100 1 165 15 15 LEU CB C 42.250 0.100 1 166 15 15 LEU CD1 C 24.475 0.100 1 167 15 15 LEU CD2 C 24.475 0.100 1 168 15 15 LEU CG C 26.872 0.100 1 169 15 15 LEU N N 123.072 0.010 1 170 16 16 GLN H H 8.132 0.001 1 171 16 16 GLN HA H 4.145 0.020 1 172 16 16 GLN HB2 H 2.066 0.002 2 173 16 16 GLN HB3 H 2.066 0.002 2 174 16 16 GLN HE21 H 6.820 0.010 1 175 16 16 GLN HE22 H 7.384 0.003 1 176 16 16 GLN HG2 H 2.426 0.017 2 177 16 16 GLN HG3 H 2.426 0.017 2 178 16 16 GLN C C 177.674 0.100 1 179 16 16 GLN CA C 57.971 0.100 1 180 16 16 GLN CB C 29.889 0.100 1 181 16 16 GLN CG C 33.120 0.100 1 182 16 16 GLN N N 119.160 0.033 1 183 16 16 GLN NE2 N 112.010 0.016 1 184 17 17 LYS H H 8.214 0.003 1 185 17 17 LYS HA H 4.140 0.010 1 186 17 17 LYS HB2 H 1.768 0.010 2 187 17 17 LYS HB3 H 1.768 0.010 2 188 17 17 LYS HD2 H 1.502 0.010 2 189 17 17 LYS HD3 H 1.502 0.010 2 190 17 17 LYS HE2 H 2.954 0.010 2 191 17 17 LYS HE3 H 2.954 0.010 2 192 17 17 LYS HG2 H 1.382 0.010 2 193 17 17 LYS HG3 H 1.382 0.010 2 194 17 17 LYS C C 177.646 0.100 1 195 17 17 LYS CA C 57.115 0.100 1 196 17 17 LYS CB C 32.833 0.100 1 197 17 17 LYS CD C 30.600 0.100 1 198 17 17 LYS CE C 42.000 0.100 1 199 17 17 LYS CG C 24.850 0.100 1 200 17 17 LYS N N 120.310 0.030 1 201 18 18 VAL H H 7.871 0.002 1 202 18 18 VAL HA H 4.108 0.010 1 203 18 18 VAL HB H 2.111 0.010 1 204 18 18 VAL HG1 H 0.972 0.010 2 205 18 18 VAL HG2 H 0.972 0.010 2 206 18 18 VAL C C 177.476 0.100 1 207 18 18 VAL CA C 63.634 0.100 1 208 18 18 VAL CB C 31.886 0.100 1 209 18 18 VAL CG1 C 21.720 0.100 1 210 18 18 VAL CG2 C 21.720 0.100 1 211 18 18 VAL N N 120.571 0.021 1 212 19 19 LEU H H 8.180 0.005 1 213 19 19 LEU HA H 4.042 0.010 1 214 19 19 LEU HB2 H 1.720 0.010 2 215 19 19 LEU HB3 H 1.720 0.010 2 216 19 19 LEU HD1 H 0.847 0.010 2 217 19 19 LEU HD2 H 0.874 0.010 2 218 19 19 LEU HG H 1.499 0.010 1 219 19 19 LEU C C 179.462 0.100 1 220 19 19 LEU CA C 57.653 0.100 1 221 19 19 LEU CB C 41.800 0.100 1 222 19 19 LEU CD1 C 23.876 0.100 1 223 19 19 LEU CD2 C 23.876 0.100 1 224 19 19 LEU CG C 26.878 0.100 1 225 19 19 LEU N N 122.936 0.023 1 226 20 20 GLU H H 8.122 0.001 1 227 20 20 GLU HA H 4.156 0.010 1 228 20 20 GLU HB2 H 2.069 0.010 2 229 20 20 GLU HB3 H 2.069 0.010 2 230 20 20 GLU HG2 H 2.406 0.010 2 231 20 20 GLU HG3 H 2.406 0.010 2 232 20 20 GLU C C 178.001 0.100 1 233 20 20 GLU CA C 58.045 0.100 1 234 20 20 GLU CB C 30.092 0.100 1 235 20 20 GLU CG C 33.530 0.100 1 236 20 20 GLU N N 118.745 0.030 1 237 21 21 GLU H H 8.190 0.005 1 238 21 21 GLU HA H 4.144 0.010 1 239 21 21 GLU HB2 H 2.071 0.010 2 240 21 21 GLU HB3 H 2.071 0.010 2 241 21 21 GLU HG2 H 2.485 0.010 2 242 21 21 GLU HG3 H 2.485 0.010 2 243 21 21 GLU C C 177.290 0.100 1 244 21 21 GLU CA C 58.109 0.100 1 245 21 21 GLU CB C 29.868 0.100 1 246 21 21 GLU CG C 33.530 0.100 1 247 21 21 GLU N N 119.542 0.200 1 248 22 22 ALA H H 8.092 0.007 1 249 22 22 ALA HA H 4.173 0.007 1 250 22 22 ALA HB H 1.406 0.002 1 251 22 22 ALA C C 179.020 0.100 1 252 22 22 ALA CA C 53.944 0.100 1 253 22 22 ALA CB C 18.578 0.100 1 254 22 22 ALA N N 123.378 0.175 1 255 23 23 SER H H 8.079 0.001 1 256 23 23 SER HA H 4.300 0.018 1 257 23 23 SER HB2 H 3.884 0.002 2 258 23 23 SER HB3 H 3.884 0.002 2 259 23 23 SER C C 173.125 0.100 1 260 23 23 SER CA C 59.414 0.100 1 261 23 23 SER CB C 63.520 0.100 1 262 23 23 SER N N 114.637 0.023 1 263 24 24 LYS H H 8.032 0.003 1 264 24 24 LYS HA H 4.325 0.010 1 265 24 24 LYS HB2 H 1.772 0.010 2 266 24 24 LYS HB3 H 1.772 0.010 2 267 24 24 LYS HD2 H 1.776 0.010 2 268 24 24 LYS HD3 H 1.776 0.010 2 269 24 24 LYS HE2 H 2.914 0.010 2 270 24 24 LYS HE3 H 2.914 0.010 2 271 24 24 LYS HG2 H 1.399 0.010 2 272 24 24 LYS HG3 H 1.399 0.010 2 273 24 24 LYS C C 175.423 0.100 1 274 24 24 LYS CA C 57.273 0.100 1 275 24 24 LYS CB C 31.200 0.100 1 276 24 24 LYS CD C 30.600 0.100 1 277 24 24 LYS CE C 42.000 0.100 1 278 24 24 LYS CG C 24.850 0.100 1 279 24 24 LYS N N 122.635 0.030 1 280 25 25 LYS H H 8.042 0.003 1 281 25 25 LYS HA H 4.169 0.010 1 282 25 25 LYS HB2 H 1.747 0.010 2 283 25 25 LYS HB3 H 1.747 0.010 2 284 25 25 LYS HD2 H 1.776 0.010 2 285 25 25 LYS HD3 H 1.776 0.010 2 286 25 25 LYS HE2 H 2.983 0.010 2 287 25 25 LYS HE3 H 2.983 0.010 2 288 25 25 LYS HG2 H 1.399 0.010 2 289 25 25 LYS HG3 H 1.399 0.010 2 290 25 25 LYS C C 177.025 0.100 1 291 25 25 LYS CA C 56.876 0.100 1 292 25 25 LYS CB C 31.200 0.100 1 293 25 25 LYS CD C 30.600 0.100 1 294 25 25 LYS CE C 42.000 0.100 1 295 25 25 LYS CG C 24.850 0.100 1 296 25 25 LYS N N 121.079 0.070 1 297 26 26 ALA H H 8.103 0.009 1 298 26 26 ALA HA H 4.196 0.020 1 299 26 26 ALA HB H 1.349 0.009 1 300 26 26 ALA C C 178.418 0.100 1 301 26 26 ALA CA C 53.049 0.100 1 302 26 26 ALA CB C 19.055 0.100 1 303 26 26 ALA N N 124.589 0.069 1 304 27 27 VAL H H 8.030 0.002 1 305 27 27 VAL HA H 3.945 0.001 1 306 27 27 VAL HB H 2.025 0.010 1 307 27 27 VAL HG1 H 0.906 0.010 2 308 27 27 VAL HG2 H 0.906 0.010 2 309 27 27 VAL C C 179.177 0.100 1 310 27 27 VAL CA C 63.001 0.100 1 311 27 27 VAL CB C 32.449 0.100 1 312 27 27 VAL CG1 C 20.980 0.100 1 313 27 27 VAL CG2 C 20.980 0.100 1 314 27 27 VAL N N 119.340 0.028 1 315 28 28 GLU H H 8.187 0.002 1 316 28 28 GLU HA H 4.166 0.010 1 317 28 28 GLU HB2 H 2.008 0.008 2 318 28 28 GLU HB3 H 2.008 0.008 2 319 28 28 GLU HG2 H 2.429 0.010 2 320 28 28 GLU HG3 H 2.429 0.010 2 321 28 28 GLU C C 176.411 0.100 1 322 28 28 GLU CA C 57.290 0.100 1 323 28 28 GLU CB C 30.025 0.100 1 324 28 28 GLU CG C 33.000 0.100 1 325 28 28 GLU N N 120.351 0.057 1 326 29 29 ALA H H 8.173 0.003 1 327 29 29 ALA HA H 4.230 0.010 1 328 29 29 ALA HB H 1.356 0.010 1 329 29 29 ALA C C 176.924 0.100 1 330 29 29 ALA CA C 53.338 0.100 1 331 29 29 ALA CB C 18.964 0.100 1 332 29 29 ALA N N 124.463 0.014 1 333 30 30 GLU H H 8.239 0.001 1 334 30 30 GLU HA H 4.251 0.010 1 335 30 30 GLU HB2 H 2.008 0.011 2 336 30 30 GLU HB3 H 2.008 0.011 2 337 30 30 GLU HG2 H 2.449 0.014 2 338 30 30 GLU HG3 H 2.449 0.014 2 339 30 30 GLU C C 175.016 0.100 1 340 30 30 GLU CA C 58.033 0.100 1 341 30 30 GLU CB C 29.996 0.100 1 342 30 30 GLU CG C 33.000 0.100 1 343 30 30 GLU N N 122.971 0.022 1 344 31 31 ARG H H 8.261 0.005 1 345 31 31 ARG HA H 4.255 0.010 1 346 31 31 ARG HB2 H 1.761 0.020 2 347 31 31 ARG HB3 H 1.761 0.020 2 348 31 31 ARG HD2 H 3.124 0.003 2 349 31 31 ARG HD3 H 3.124 0.003 2 350 31 31 ARG HE H 7.147 0.010 1 351 31 31 ARG HG2 H 1.605 0.002 2 352 31 31 ARG HG3 H 1.605 0.002 2 353 31 31 ARG HH11 H 6.420 0.010 2 354 31 31 ARG HH12 H 6.420 0.010 2 355 31 31 ARG HH21 H 6.726 0.010 2 356 31 31 ARG HH22 H 6.726 0.010 2 357 31 31 ARG C C 176.727 0.100 1 358 31 31 ARG CA C 56.565 0.100 1 359 31 31 ARG CB C 30.783 0.100 1 360 31 31 ARG CD C 43.200 0.100 1 361 31 31 ARG CG C 27.165 0.100 1 362 31 31 ARG N N 121.894 0.101 1 363 31 31 ARG NE N 108.585 0.100 1 364 32 32 GLY H H 8.302 0.001 1 365 32 32 GLY HA2 H 3.852 0.010 2 366 32 32 GLY HA3 H 3.852 0.010 2 367 32 32 GLY C C 173.994 0.100 1 368 32 32 GLY CA C 45.077 0.100 1 369 32 32 GLY N N 109.773 0.058 1 370 33 33 ALA H H 8.011 0.012 1 371 33 33 ALA HA H 4.212 0.010 1 372 33 33 ALA HB H 1.311 0.004 1 373 33 33 ALA CA C 50.522 0.100 1 374 33 33 ALA CB C 18.962 0.100 1 375 33 33 ALA N N 123.601 0.020 1 376 34 34 PRO HA H 4.352 0.010 1 377 34 34 PRO HB2 H 2.228 0.010 2 378 34 34 PRO HB3 H 2.228 0.010 2 379 34 34 PRO HD2 H 3.576 0.010 1 380 34 34 PRO HD3 H 3.680 0.010 1 381 34 34 PRO HG2 H 1.887 0.010 2 382 34 34 PRO HG3 H 1.887 0.010 2 383 34 34 PRO C C 177.746 0.100 1 384 34 34 PRO CA C 63.520 0.100 1 385 34 34 PRO CB C 31.938 0.100 1 386 34 34 PRO CD C 50.176 0.100 1 387 34 34 PRO CG C 27.510 0.100 1 388 35 35 GLY H H 8.433 0.001 1 389 35 35 GLY HA2 H 3.848 0.010 2 390 35 35 GLY HA3 H 3.848 0.010 2 391 35 35 GLY C C 173.266 0.100 1 392 35 35 GLY CA C 45.405 0.100 1 393 35 35 GLY N N 109.298 0.093 1 394 36 36 ALA H H 8.095 0.007 1 395 36 36 ALA HA H 4.196 0.010 1 396 36 36 ALA HB H 1.363 0.010 1 397 36 36 ALA C C 177.944 0.100 1 398 36 36 ALA CA C 52.551 0.100 1 399 36 36 ALA CB C 19.485 0.100 1 400 36 36 ALA N N 124.605 0.160 1 401 37 37 ALA H H 8.199 0.010 1 402 37 37 ALA HA H 4.491 0.010 1 403 37 37 ALA HB H 1.353 0.010 1 404 37 37 ALA C C 177.456 0.100 1 405 37 37 ALA CA C 52.453 0.100 1 406 37 37 ALA CB C 19.060 0.100 1 407 37 37 ALA N N 123.695 0.039 1 408 38 38 LEU H H 8.099 0.005 1 409 38 38 LEU HA H 4.243 0.010 1 410 38 38 LEU HB2 H 1.537 0.010 2 411 38 38 LEU HB3 H 1.537 0.010 2 412 38 38 LEU HD1 H 0.840 0.010 2 413 38 38 LEU HD2 H 0.840 0.010 2 414 38 38 LEU HG H 1.533 0.010 1 415 38 38 LEU C C 177.358 0.100 1 416 38 38 LEU CA C 55.218 0.100 1 417 38 38 LEU CB C 42.228 0.100 1 418 38 38 LEU CD1 C 24.475 0.100 1 419 38 38 LEU CD2 C 24.475 0.100 1 420 38 38 LEU CG C 26.872 0.100 1 421 38 38 LEU N N 121.531 0.076 1 422 39 39 ILE H H 7.966 0.001 1 423 39 39 ILE HA H 4.136 0.010 1 424 39 39 ILE HB H 1.691 0.010 1 425 39 39 ILE HD1 H 0.839 0.010 1 426 39 39 ILE HG12 H 0.673 0.010 2 427 39 39 ILE HG13 H 0.673 0.010 2 428 39 39 ILE HG2 H 0.649 0.010 1 429 39 39 ILE C C 175.586 0.100 1 430 39 39 ILE CA C 60.873 0.100 1 431 39 39 ILE CB C 38.727 0.100 1 432 39 39 ILE CD1 C 12.898 0.100 1 433 39 39 ILE CG1 C 27.261 0.100 1 434 39 39 ILE CG2 C 17.349 0.100 1 435 39 39 ILE N N 121.669 0.013 1 436 40 40 SER H H 8.101 0.001 1 437 40 40 SER HA H 4.347 0.010 1 438 40 40 SER HB2 H 3.636 0.010 2 439 40 40 SER HB3 H 3.636 0.010 2 440 40 40 SER C C 173.336 0.100 1 441 40 40 SER CA C 57.331 0.100 1 442 40 40 SER CB C 63.983 0.100 1 443 40 40 SER N N 119.591 0.008 1 444 41 41 TYR H H 8.100 0.010 1 445 41 41 TYR HA H 4.436 0.010 1 446 41 41 TYR HB2 H 3.035 0.010 1 447 41 41 TYR HB3 H 2.727 0.010 1 448 41 41 TYR HD1 H 7.000 0.010 3 449 41 41 TYR HD2 H 7.000 0.010 3 450 41 41 TYR HE1 H 7.000 0.010 3 451 41 41 TYR HE2 H 7.000 0.010 3 452 41 41 TYR CA C 56.067 0.100 1 453 41 41 TYR CB C 38.244 0.100 1 454 41 41 TYR N N 122.744 0.100 1 455 42 42 PRO HA H 4.281 0.010 1 456 42 42 PRO HB2 H 2.155 0.010 2 457 42 42 PRO HB3 H 2.155 0.010 2 458 42 42 PRO HD2 H 3.650 0.010 1 459 42 42 PRO HD3 H 3.508 0.010 1 460 42 42 PRO HG2 H 1.876 0.010 2 461 42 42 PRO HG3 H 1.876 0.010 2 462 42 42 PRO C C 176.765 0.100 1 463 42 42 PRO CA C 63.650 0.100 1 464 42 42 PRO CB C 30.513 0.100 1 465 42 42 PRO CD C 50.520 0.100 1 466 42 42 PRO CG C 27.384 0.100 1 467 43 43 ASP H H 8.305 0.001 1 468 43 43 ASP HA H 4.548 0.001 1 469 43 43 ASP HB2 H 2.904 0.010 1 470 43 43 ASP HB3 H 2.752 0.014 1 471 43 43 ASP C C 175.135 0.100 1 472 43 43 ASP CA C 53.570 0.100 1 473 43 43 ASP CB C 38.450 0.100 1 474 43 43 ASP N N 118.052 0.055 1 475 44 44 ALA H H 8.013 0.002 1 476 44 44 ALA HA H 4.106 0.004 1 477 44 44 ALA HB H 1.206 0.002 1 478 44 44 ALA C C 177.969 0.100 1 479 44 44 ALA CA C 52.867 0.100 1 480 44 44 ALA CB C 19.023 0.100 1 481 44 44 ALA N N 123.344 0.004 1 482 45 45 ILE H H 7.860 0.002 1 483 45 45 ILE HA H 3.855 0.010 1 484 45 45 ILE HB H 1.593 0.010 1 485 45 45 ILE HD1 H 0.464 0.010 1 486 45 45 ILE HG12 H 0.955 0.010 2 487 45 45 ILE HG13 H 0.955 0.010 2 488 45 45 ILE HG2 H 0.688 0.010 1 489 45 45 ILE C C 176.287 0.100 1 490 45 45 ILE CA C 61.465 0.100 1 491 45 45 ILE CB C 38.294 0.100 1 492 45 45 ILE CD1 C 12.870 0.100 1 493 45 45 ILE CG1 C 27.244 0.100 1 494 45 45 ILE CG2 C 17.061 0.100 1 495 45 45 ILE N N 118.636 0.058 1 496 46 46 TRP H H 7.646 0.007 1 497 46 46 TRP HA H 4.504 0.010 1 498 46 46 TRP HB2 H 3.130 0.010 2 499 46 46 TRP HB3 H 3.130 0.010 2 500 46 46 TRP HD1 H 7.075 0.010 1 501 46 46 TRP HE1 H 10.076 0.002 1 502 46 46 TRP HE3 H 7.384 0.010 1 503 46 46 TRP HH2 H 7.046 0.010 1 504 46 46 TRP HZ2 H 7.367 0.010 1 505 46 46 TRP HZ3 H 7.075 0.010 1 506 46 46 TRP C C 176.136 0.100 1 507 46 46 TRP CA C 57.139 0.100 1 508 46 46 TRP CB C 28.880 0.100 1 509 46 46 TRP CZ2 C 114.596 0.100 1 510 46 46 TRP N N 122.947 0.025 1 511 46 46 TRP NE1 N 129.459 0.013 1 512 47 47 TRP H H 7.502 0.002 1 513 47 47 TRP HA H 4.482 0.014 1 514 47 47 TRP HB2 H 2.987 0.002 1 515 47 47 TRP HB3 H 3.128 0.010 1 516 47 47 TRP HD1 H 6.946 0.010 1 517 47 47 TRP HE1 H 9.987 0.002 1 518 47 47 TRP HE3 H 7.143 0.010 1 519 47 47 TRP HH2 H 7.320 0.010 1 520 47 47 TRP HZ2 H 7.347 0.010 1 521 47 47 TRP HZ3 H 6.826 0.010 1 522 47 47 TRP C C 176.149 0.100 1 523 47 47 TRP CA C 57.197 0.100 1 524 47 47 TRP CB C 29.703 0.100 1 525 47 47 TRP N N 120.943 0.023 1 526 47 47 TRP NE1 N 129.409 0.021 1 527 48 48 SER H H 7.861 0.001 1 528 48 48 SER HA H 4.258 0.010 1 529 48 48 SER HB2 H 3.694 0.020 2 530 48 48 SER HB3 H 3.694 0.020 2 531 48 48 SER C C 174.600 0.100 1 532 48 48 SER CA C 57.844 0.100 1 533 48 48 SER CB C 64.102 0.100 1 534 48 48 SER N N 116.339 0.029 1 535 49 49 VAL H H 7.921 0.002 1 536 49 49 VAL HA H 3.990 0.010 1 537 49 49 VAL HB H 2.015 0.010 1 538 49 49 VAL HG1 H 0.849 0.004 2 539 49 49 VAL HG2 H 0.837 0.001 2 540 49 49 VAL C C 176.402 0.100 1 541 49 49 VAL CA C 62.909 0.100 1 542 49 49 VAL CB C 32.467 0.100 1 543 49 49 VAL CG1 C 20.946 0.100 1 544 49 49 VAL CG2 C 20.946 0.100 1 545 49 49 VAL N N 121.079 0.028 1 546 50 50 GLU H H 8.229 0.002 1 547 50 50 GLU HA H 4.307 0.010 1 548 50 50 GLU HB2 H 1.824 0.010 2 549 50 50 GLU HB3 H 1.824 0.010 2 550 50 50 GLU HG2 H 2.298 0.004 2 551 50 50 GLU HG3 H 2.298 0.004 2 552 50 50 GLU C C 176.506 0.100 1 553 50 50 GLU CA C 57.040 0.100 1 554 50 50 GLU CB C 30.123 0.100 1 555 50 50 GLU CG C 33.000 0.100 1 556 50 50 GLU N N 122.433 0.013 1 557 51 51 THR H H 7.993 0.002 1 558 51 51 THR HA H 4.248 0.010 1 559 51 51 THR HB H 4.180 0.010 1 560 51 51 THR HG2 H 1.072 0.010 1 561 51 51 THR C C 174.430 0.100 1 562 51 51 THR CA C 62.227 0.100 1 563 51 51 THR CB C 69.712 0.100 1 564 51 51 THR CG2 C 21.500 0.100 1 565 51 51 THR N N 114.413 0.021 1 566 52 52 ALA H H 8.160 0.009 1 567 52 52 ALA HA H 4.212 0.010 1 568 52 52 ALA HB H 1.334 0.005 1 569 52 52 ALA C C 177.976 0.100 1 570 52 52 ALA CA C 53.069 0.100 1 571 52 52 ALA CB C 19.178 0.100 1 572 52 52 ALA N N 125.641 0.040 1 573 53 53 THR H H 8.022 0.002 1 574 53 53 THR HA H 4.231 0.010 1 575 53 53 THR HB H 4.154 0.010 1 576 53 53 THR HG2 H 1.122 0.010 1 577 53 53 THR C C 174.750 0.100 1 578 53 53 THR CA C 62.231 0.100 1 579 53 53 THR CB C 69.726 0.100 1 580 53 53 THR CG2 C 21.500 0.100 1 581 53 53 THR N N 112.100 0.014 1 582 54 54 THR H H 7.999 0.001 1 583 54 54 THR HA H 4.303 0.010 1 584 54 54 THR HB H 4.176 0.002 1 585 54 54 THR HG2 H 1.113 0.010 1 586 54 54 THR C C 174.592 0.100 1 587 54 54 THR CA C 62.002 0.100 1 588 54 54 THR CB C 69.793 0.100 1 589 54 54 THR CG2 C 21.500 0.100 1 590 54 54 THR N N 116.238 0.030 1 591 55 55 VAL H H 8.098 0.001 1 592 55 55 VAL HA H 4.017 0.008 1 593 55 55 VAL HB H 1.963 0.001 1 594 55 55 VAL HG1 H 0.839 0.001 2 595 55 55 VAL HG2 H 0.839 0.001 2 596 55 55 VAL C C 176.453 0.100 1 597 55 55 VAL CA C 62.650 0.100 1 598 55 55 VAL CB C 32.524 0.100 1 599 55 55 VAL CG1 C 20.950 0.100 1 600 55 55 VAL CG2 C 20.950 0.100 1 601 55 55 VAL N N 122.445 0.046 1 602 56 56 GLY H H 8.308 0.002 1 603 56 56 GLY HA2 H 3.839 0.010 1 604 56 56 GLY HA3 H 4.019 0.010 1 605 56 56 GLY C C 173.958 0.100 1 606 56 56 GLY CA C 45.216 0.100 1 607 56 56 GLY N N 112.118 0.059 1 608 57 57 TYR H H 8.051 0.009 1 609 57 57 TYR HA H 4.402 0.009 1 610 57 57 TYR HB2 H 2.878 0.004 1 611 57 57 TYR HB3 H 3.047 0.010 1 612 57 57 TYR HD1 H 7.008 0.008 3 613 57 57 TYR HD2 H 7.008 0.008 3 614 57 57 TYR HE1 H 6.724 0.010 3 615 57 57 TYR HE2 H 6.724 0.010 3 616 57 57 TYR C C 176.557 0.100 1 617 57 57 TYR CA C 58.251 0.100 1 618 57 57 TYR CB C 38.935 0.100 1 619 57 57 TYR N N 120.259 0.077 1 620 58 58 GLY H H 8.335 0.002 1 621 58 58 GLY HA2 H 3.801 0.010 2 622 58 58 GLY HA3 H 3.801 0.010 2 623 58 58 GLY C C 173.911 0.100 1 624 58 58 GLY CA C 45.311 0.100 1 625 58 58 GLY N N 110.220 0.053 1 626 59 59 ASP H H 8.161 0.010 1 627 59 59 ASP HA H 4.581 0.010 1 628 59 59 ASP HB2 H 2.736 0.003 2 629 59 59 ASP HB3 H 2.736 0.003 2 630 59 59 ASP C C 175.189 0.100 1 631 59 59 ASP CA C 53.570 0.100 1 632 59 59 ASP CB C 38.750 0.100 1 633 59 59 ASP N N 118.765 0.018 1 634 60 60 ARG H H 8.086 0.001 1 635 60 60 ARG HA H 4.152 0.010 1 636 60 60 ARG HB2 H 1.940 0.010 2 637 60 60 ARG HB3 H 1.940 0.010 2 638 60 60 ARG HD2 H 3.216 0.010 2 639 60 60 ARG HD3 H 3.216 0.010 2 640 60 60 ARG HE H 6.993 0.010 1 641 60 60 ARG HG2 H 1.558 0.010 2 642 60 60 ARG HG3 H 1.558 0.010 2 643 60 60 ARG HH11 H 6.373 0.010 2 644 60 60 ARG HH12 H 6.373 0.010 2 645 60 60 ARG HH21 H 6.652 0.010 2 646 60 60 ARG HH22 H 6.652 0.010 2 647 60 60 ARG C C 176.603 0.100 1 648 60 60 ARG CA C 56.825 0.100 1 649 60 60 ARG CB C 30.935 0.100 1 650 60 60 ARG CD C 43.200 0.100 1 651 60 60 ARG CG C 27.165 0.100 1 652 60 60 ARG N N 120.762 0.016 1 653 60 60 ARG NE N 108.550 0.100 1 654 61 61 TYR H H 8.117 0.010 1 655 61 61 TYR HA H 4.488 0.010 1 656 61 61 TYR HB2 H 3.052 0.010 2 657 61 61 TYR HB3 H 3.052 0.010 2 658 61 61 TYR HD1 H 7.000 0.010 3 659 61 61 TYR HD2 H 7.000 0.010 3 660 61 61 TYR HE1 H 7.000 0.010 3 661 61 61 TYR HE2 H 7.000 0.010 3 662 61 61 TYR CA C 56.688 0.100 1 663 61 61 TYR CB C 39.582 0.100 1 664 61 61 TYR N N 121.714 0.100 1 665 62 62 PRO HA H 4.383 0.010 1 666 62 62 PRO HB2 H 2.280 0.010 2 667 62 62 PRO HB3 H 2.280 0.010 2 668 62 62 PRO HD2 H 3.758 0.010 2 669 62 62 PRO HD3 H 3.758 0.010 2 670 62 62 PRO HG2 H 2.158 0.010 2 671 62 62 PRO HG3 H 2.158 0.010 2 672 62 62 PRO C C 177.441 0.100 1 673 62 62 PRO CA C 63.212 0.100 1 674 62 62 PRO CB C 31.939 0.100 1 675 62 62 PRO CD C 50.471 0.100 1 676 62 62 PRO CG C 27.600 0.100 1 677 63 63 VAL H H 8.217 0.001 1 678 63 63 VAL HA H 4.164 0.010 1 679 63 63 VAL HB H 2.047 0.020 1 680 63 63 VAL HG1 H 0.887 0.010 2 681 63 63 VAL HG2 H 0.763 0.010 2 682 63 63 VAL C C 176.576 0.100 1 683 63 63 VAL CA C 62.382 0.100 1 684 63 63 VAL CB C 32.862 0.100 1 685 63 63 VAL CG1 C 21.030 0.100 1 686 63 63 VAL CG2 C 21.030 0.100 1 687 63 63 VAL N N 120.316 0.021 1 688 64 64 THR H H 8.084 0.001 1 689 64 64 THR HA H 4.313 0.010 1 690 64 64 THR HB H 4.110 0.010 1 691 64 64 THR HG2 H 1.136 0.002 1 692 64 64 THR C C 174.558 0.100 1 693 64 64 THR CA C 62.606 0.100 1 694 64 64 THR CB C 70.496 0.100 1 695 64 64 THR CG2 C 21.500 0.100 1 696 64 64 THR N N 116.779 0.018 1 697 65 65 GLU H H 8.404 0.011 1 698 65 65 GLU HA H 4.314 0.010 1 699 65 65 GLU HB2 H 2.029 0.010 1 700 65 65 GLU HB3 H 1.890 0.010 1 701 65 65 GLU HG2 H 2.369 0.010 2 702 65 65 GLU HG3 H 2.369 0.010 2 703 65 65 GLU C C 175.016 0.100 1 704 65 65 GLU CA C 57.750 0.100 1 705 65 65 GLU CB C 30.083 0.100 1 706 65 65 GLU CG C 33.000 0.100 1 707 65 65 GLU N N 122.323 0.063 1 708 66 66 GLU H H 8.397 0.010 1 709 66 66 GLU HA H 4.224 0.010 1 710 66 66 GLU HB2 H 2.013 0.010 2 711 66 66 GLU HB3 H 2.013 0.010 2 712 66 66 GLU HG2 H 2.392 0.010 2 713 66 66 GLU HG3 H 2.392 0.010 2 714 66 66 GLU C C 176.855 0.100 1 715 66 66 GLU CA C 58.023 0.100 1 716 66 66 GLU CB C 29.857 0.100 1 717 66 66 GLU CG C 33.000 0.100 1 718 66 66 GLU N N 122.201 0.100 1 719 67 67 GLY H H 8.376 0.003 1 720 67 67 GLY HA2 H 3.834 0.010 2 721 67 67 GLY HA3 H 3.834 0.010 2 722 67 67 GLY C C 173.071 0.100 1 723 67 67 GLY CA C 45.871 0.100 1 724 67 67 GLY N N 109.499 0.056 1 725 68 68 ARG H H 8.011 0.006 1 726 68 68 ARG HA H 4.482 0.010 1 727 68 68 ARG HB2 H 1.733 0.010 2 728 68 68 ARG HB3 H 1.733 0.010 2 729 68 68 ARG HD2 H 3.132 0.010 2 730 68 68 ARG HD3 H 3.132 0.010 2 731 68 68 ARG HE H 7.160 0.010 1 732 68 68 ARG HG2 H 1.576 0.010 2 733 68 68 ARG HG3 H 1.576 0.010 2 734 68 68 ARG HH11 H 6.424 0.010 2 735 68 68 ARG HH12 H 6.424 0.010 2 736 68 68 ARG HH21 H 6.743 0.010 2 737 68 68 ARG HH22 H 6.743 0.010 2 738 68 68 ARG C C 177.494 0.100 1 739 68 68 ARG CA C 57.574 0.100 1 740 68 68 ARG CB C 30.325 0.100 1 741 68 68 ARG CD C 43.200 0.100 1 742 68 68 ARG CG C 27.165 0.100 1 743 68 68 ARG N N 122.501 0.022 1 744 68 68 ARG NE N 108.423 0.100 1 745 69 69 LYS H H 7.986 0.003 1 746 69 69 LYS HA H 4.150 0.010 1 747 69 69 LYS HB2 H 1.874 0.010 2 748 69 69 LYS HB3 H 1.874 0.010 2 749 69 69 LYS HD2 H 1.593 0.010 2 750 69 69 LYS HD3 H 1.593 0.010 2 751 69 69 LYS HE2 H 3.028 0.010 2 752 69 69 LYS HE3 H 3.028 0.010 2 753 69 69 LYS HG2 H 1.429 0.010 2 754 69 69 LYS HG3 H 1.429 0.010 2 755 69 69 LYS C C 178.168 0.100 1 756 69 69 LYS CA C 57.781 0.100 1 757 69 69 LYS CB C 32.705 0.100 1 758 69 69 LYS CD C 30.600 0.100 1 759 69 69 LYS CE C 42.000 0.100 1 760 69 69 LYS CG C 24.850 0.100 1 761 69 69 LYS N N 120.934 0.100 1 762 70 70 VAL H H 7.848 0.002 1 763 70 70 VAL HA H 4.088 0.010 1 764 70 70 VAL HB H 2.125 0.010 1 765 70 70 VAL HG1 H 0.818 0.010 2 766 70 70 VAL HG2 H 0.926 0.010 2 767 70 70 VAL C C 175.998 0.100 1 768 70 70 VAL CA C 64.206 0.100 1 769 70 70 VAL CB C 31.873 0.100 1 770 70 70 VAL CG1 C 20.980 0.100 1 771 70 70 VAL CG2 C 20.980 0.100 1 772 70 70 VAL N N 120.324 0.100 1 773 71 71 ALA H H 8.300 0.002 1 774 71 71 ALA HA H 4.221 0.010 1 775 71 71 ALA HB H 1.305 0.010 1 776 71 71 ALA C C 178.225 0.100 1 777 71 71 ALA CA C 53.106 0.100 1 778 71 71 ALA CB C 19.128 0.100 1 779 71 71 ALA N N 127.025 0.028 1 780 72 72 GLU H H 8.181 0.006 1 781 72 72 GLU HA H 4.219 0.010 1 782 72 72 GLU HB2 H 2.113 0.010 2 783 72 72 GLU HB3 H 2.113 0.010 2 784 72 72 GLU HG2 H 2.329 0.010 2 785 72 72 GLU HG3 H 2.329 0.010 2 786 72 72 GLU C C 176.779 0.100 1 787 72 72 GLU CA C 56.776 0.100 1 788 72 72 GLU CB C 28.610 0.100 1 789 72 72 GLU CG C 33.000 0.100 1 790 72 72 GLU N N 123.008 0.034 1 791 73 73 GLN H H 8.132 0.001 1 792 73 73 GLN HA H 4.141 0.010 1 793 73 73 GLN HB2 H 2.064 0.010 2 794 73 73 GLN HB3 H 2.064 0.010 2 795 73 73 GLN HE21 H 7.461 0.010 1 796 73 73 GLN HE22 H 6.815 0.010 1 797 73 73 GLN HG2 H 2.376 0.010 2 798 73 73 GLN HG3 H 2.376 0.010 2 799 73 73 GLN C C 175.803 0.200 1 800 73 73 GLN CA C 56.456 0.100 1 801 73 73 GLN CB C 28.290 0.100 1 802 73 73 GLN CG C 33.040 0.100 1 803 73 73 GLN N N 120.564 0.100 1 804 73 73 GLN NE2 N 112.169 0.012 1 805 74 74 VAL H H 8.088 0.004 1 806 74 74 VAL HA H 3.986 0.010 1 807 74 74 VAL HB H 1.885 0.010 1 808 74 74 VAL HG1 H 0.803 0.010 2 809 74 74 VAL HG2 H 0.941 0.010 2 810 74 74 VAL C C 176.167 0.100 1 811 74 74 VAL CA C 63.123 0.100 1 812 74 74 VAL CB C 30.082 0.100 1 813 74 74 VAL CG1 C 21.264 0.100 1 814 74 74 VAL CG2 C 21.264 0.100 1 815 74 74 VAL N N 121.828 0.035 1 816 75 75 MET H H 8.167 0.010 1 817 75 75 MET HA H 4.093 0.010 1 818 75 75 MET HB2 H 2.018 0.010 2 819 75 75 MET HB3 H 2.018 0.010 2 820 75 75 MET HE H 2.078 0.010 1 821 75 75 MET C C 176.455 0.100 1 822 75 75 MET N N 123.990 0.100 1 823 76 76 LYS H H 8.287 0.003 1 824 76 76 LYS HA H 4.234 0.010 1 825 76 76 LYS HB2 H 1.913 0.010 2 826 76 76 LYS HB3 H 1.913 0.010 2 827 76 76 LYS HD2 H 1.704 0.010 2 828 76 76 LYS HD3 H 1.704 0.010 2 829 76 76 LYS HE2 H 3.001 0.010 2 830 76 76 LYS HE3 H 3.001 0.010 2 831 76 76 LYS HG2 H 1.440 0.010 2 832 76 76 LYS HG3 H 1.440 0.010 2 833 76 76 LYS C C 176.220 0.100 1 834 76 76 LYS CA C 56.765 0.100 1 835 76 76 LYS CB C 33.055 0.100 1 836 76 76 LYS CD C 30.600 0.100 1 837 76 76 LYS CE C 42.000 0.100 1 838 76 76 LYS CG C 24.850 0.100 1 839 76 76 LYS N N 122.725 0.067 1 840 77 77 ALA H H 8.308 0.002 1 841 77 77 ALA HA H 4.213 0.004 1 842 77 77 ALA HB H 1.348 0.015 1 843 77 77 ALA C C 178.097 0.100 1 844 77 77 ALA CA C 52.740 0.100 1 845 77 77 ALA CB C 19.427 0.100 1 846 77 77 ALA N N 125.316 0.032 1 847 78 78 GLY H H 8.284 0.013 1 848 78 78 GLY HA2 H 3.873 0.001 2 849 78 78 GLY HA3 H 3.873 0.001 2 850 78 78 GLY C C 174.065 0.100 1 851 78 78 GLY CA C 45.497 0.100 1 852 78 78 GLY N N 107.778 0.014 1 853 79 79 ILE H H 7.882 0.001 1 854 79 79 ILE HA H 4.119 0.006 1 855 79 79 ILE HB H 1.834 0.010 1 856 79 79 ILE HD1 H 0.877 0.010 1 857 79 79 ILE HG12 H 1.369 0.010 2 858 79 79 ILE HG13 H 1.369 0.010 2 859 79 79 ILE HG2 H 1.110 0.010 1 860 79 79 ILE C C 176.160 0.100 1 861 79 79 ILE CA C 61.436 0.100 1 862 79 79 ILE CB C 38.904 0.100 1 863 79 79 ILE CD1 C 12.982 0.100 1 864 79 79 ILE CG1 C 27.280 0.100 1 865 79 79 ILE CG2 C 17.516 0.100 1 866 79 79 ILE N N 119.794 0.022 1 867 80 80 GLU H H 8.354 0.002 1 868 80 80 GLU HA H 4.282 0.013 1 869 80 80 GLU HB2 H 1.871 0.010 2 870 80 80 GLU HB3 H 1.871 0.010 2 871 80 80 GLU HG2 H 2.294 0.010 2 872 80 80 GLU HG3 H 2.294 0.010 2 873 80 80 GLU C C 176.174 0.100 1 874 80 80 GLU CA C 57.178 0.100 1 875 80 80 GLU CB C 30.019 0.100 1 876 80 80 GLU CG C 33.000 0.100 1 877 80 80 GLU N N 124.311 0.023 1 878 81 81 VAL H H 8.205 0.003 1 879 81 81 VAL HA H 3.985 0.010 1 880 81 81 VAL HB H 1.978 0.010 1 881 81 81 VAL HG1 H 0.854 0.010 2 882 81 81 VAL HG2 H 1.042 0.010 2 883 81 81 VAL C C 175.815 0.100 1 884 81 81 VAL CA C 62.865 0.100 1 885 81 81 VAL CB C 32.629 0.100 1 886 81 81 VAL CG1 C 20.946 0.100 1 887 81 81 VAL CG2 C 20.946 0.100 1 888 81 81 VAL N N 121.106 0.200 1 889 82 82 PHE H H 8.252 0.002 1 890 82 82 PHE HA H 4.551 0.010 1 891 82 82 PHE HB2 H 3.043 0.010 1 892 82 82 PHE HB3 H 2.900 0.010 1 893 82 82 PHE HD1 H 7.155 0.010 3 894 82 82 PHE HD2 H 7.155 0.010 3 895 82 82 PHE HE1 H 7.544 0.010 3 896 82 82 PHE HE2 H 7.544 0.010 3 897 82 82 PHE HZ H 7.155 0.010 1 898 82 82 PHE C C 175.631 0.100 1 899 82 82 PHE CA C 58.206 0.100 1 900 82 82 PHE CB C 39.431 0.100 1 901 82 82 PHE N N 123.622 0.024 1 902 83 83 ALA H H 8.184 0.001 1 903 83 83 ALA HA H 4.230 0.010 1 904 83 83 ALA HB H 1.300 0.010 1 905 83 83 ALA C C 178.025 0.100 1 906 83 83 ALA CA C 52.731 0.100 1 907 83 83 ALA CB C 19.359 0.100 1 908 83 83 ALA N N 125.081 0.012 1 909 84 84 LEU H H 8.104 0.010 1 910 84 84 LEU HA H 4.167 0.010 1 911 84 84 LEU HB2 H 1.605 0.010 2 912 84 84 LEU HB3 H 1.605 0.010 2 913 84 84 LEU HD1 H 0.859 0.010 2 914 84 84 LEU HD2 H 0.838 0.010 2 915 84 84 LEU HG H 1.600 0.010 1 916 84 84 LEU C C 176.390 0.100 1 917 84 84 LEU CA C 55.786 0.100 1 918 84 84 LEU CB C 42.179 0.100 1 919 84 84 LEU CD1 C 24.265 0.100 1 920 84 84 LEU CD2 C 24.265 0.100 1 921 84 84 LEU CG C 26.878 0.100 1 922 84 84 LEU N N 119.064 0.100 1 923 85 85 VAL H H 8.155 0.006 1 924 85 85 VAL HA H 4.073 0.010 1 925 85 85 VAL HB H 2.023 0.004 1 926 85 85 VAL HG1 H 0.855 0.003 2 927 85 85 VAL HG2 H 0.855 0.003 2 928 85 85 VAL C C 176.521 0.100 1 929 85 85 VAL CA C 62.762 0.100 1 930 85 85 VAL CB C 32.498 0.100 1 931 85 85 VAL CG1 C 21.248 0.100 1 932 85 85 VAL CG2 C 21.248 0.100 1 933 85 85 VAL N N 121.743 0.047 1 934 86 86 THR H H 8.052 0.002 1 935 86 86 THR HA H 4.141 0.010 1 936 86 86 THR HB H 4.050 0.010 1 937 86 86 THR HG2 H 1.118 0.010 1 938 86 86 THR C C 174.706 0.100 1 939 86 86 THR CA C 62.351 0.100 1 940 86 86 THR CB C 69.618 0.100 1 941 86 86 THR CG2 C 21.500 0.100 1 942 86 86 THR N N 117.693 0.072 1 943 87 87 ALA H H 8.216 0.002 1 944 87 87 ALA HA H 4.170 0.010 1 945 87 87 ALA HB H 1.329 0.001 1 946 87 87 ALA C C 178.003 0.100 1 947 87 87 ALA CA C 52.967 0.100 1 948 87 87 ALA CB C 18.326 0.100 1 949 87 87 ALA N N 126.174 0.005 1 950 88 88 ALA H H 8.129 0.001 1 951 88 88 ALA HA H 4.147 0.010 1 952 88 88 ALA HB H 1.325 0.010 1 953 88 88 ALA C C 178.246 0.100 1 954 88 88 ALA CA C 52.961 0.100 1 955 88 88 ALA CB C 19.290 0.100 1 956 88 88 ALA N N 122.649 0.024 1 957 89 89 LEU H H 7.992 0.002 1 958 89 89 LEU HA H 4.153 0.010 1 959 89 89 LEU HB2 H 1.599 0.002 2 960 89 89 LEU HB3 H 1.599 0.002 2 961 89 89 LEU HD1 H 0.835 0.010 2 962 89 89 LEU HD2 H 0.776 0.010 2 963 89 89 LEU HG H 1.506 0.010 1 964 89 89 LEU C C 176.375 0.100 1 965 89 89 LEU CA C 57.099 0.100 1 966 89 89 LEU CB C 42.055 0.100 1 967 89 89 LEU CD1 C 24.440 0.100 1 968 89 89 LEU CD2 C 24.440 0.100 1 969 89 89 LEU CG C 26.870 0.100 1 970 89 89 LEU N N 120.616 0.049 1 971 90 90 ALA H H 8.168 0.009 1 972 90 90 ALA HA H 4.218 0.010 1 973 90 90 ALA HB H 1.360 0.006 1 974 90 90 ALA C C 178.487 0.100 1 975 90 90 ALA CA C 53.043 0.100 1 976 90 90 ALA CB C 19.269 0.100 1 977 90 90 ALA N N 124.243 0.081 1 978 91 91 THR H H 7.988 0.002 1 979 91 91 THR HA H 4.181 0.010 1 980 91 91 THR HB H 4.137 0.010 1 981 91 91 THR HG2 H 1.128 0.010 1 982 91 91 THR C C 174.931 0.100 1 983 91 91 THR CA C 62.190 0.100 1 984 91 91 THR CB C 69.198 0.100 1 985 91 91 THR CG2 C 21.500 0.100 1 986 91 91 THR N N 112.659 0.075 1 987 92 92 ASP H H 8.254 0.009 1 988 92 92 ASP HA H 4.541 0.010 1 989 92 92 ASP HB2 H 2.765 0.006 2 990 92 92 ASP HB3 H 2.765 0.006 2 991 92 92 ASP C C 175.823 0.100 1 992 92 92 ASP CA C 53.570 0.100 1 993 92 92 ASP CB C 38.750 0.100 1 994 92 92 ASP N N 120.688 0.032 1 995 93 93 PHE H H 8.048 0.001 1 996 93 93 PHE HA H 4.547 0.010 1 997 93 93 PHE HB2 H 3.060 0.002 2 998 93 93 PHE HB3 H 3.060 0.002 2 999 93 93 PHE HD1 H 7.131 0.010 3 1000 93 93 PHE HD2 H 7.131 0.010 3 1001 93 93 PHE HE1 H 7.010 0.010 3 1002 93 93 PHE HE2 H 7.010 0.010 3 1003 93 93 PHE HZ H 7.367 0.010 1 1004 93 93 PHE C C 176.384 0.100 1 1005 93 93 PHE CA C 58.633 0.100 1 1006 93 93 PHE CB C 39.451 0.100 1 1007 93 93 PHE N N 120.763 0.020 1 1008 94 94 VAL H H 7.904 0.001 1 1009 94 94 VAL HA H 4.364 0.010 1 1010 94 94 VAL HB H 2.006 0.010 1 1011 94 94 VAL HG1 H 0.902 0.010 2 1012 94 94 VAL HG2 H 0.902 0.010 2 1013 94 94 VAL C C 176.851 0.100 1 1014 94 94 VAL CA C 63.297 0.100 1 1015 94 94 VAL CB C 29.241 0.100 1 1016 94 94 VAL CG1 C 21.714 0.100 1 1017 94 94 VAL CG2 C 21.444 0.100 1 1018 94 94 VAL N N 121.478 0.001 1 1019 95 95 ARG H H 8.146 0.010 1 1020 95 95 ARG HA H 4.134 0.010 1 1021 95 95 ARG HB2 H 1.799 0.007 2 1022 95 95 ARG HB3 H 1.799 0.007 2 1023 95 95 ARG HD2 H 3.176 0.010 2 1024 95 95 ARG HD3 H 3.176 0.010 2 1025 95 95 ARG HE H 7.134 0.010 1 1026 95 95 ARG HG2 H 1.606 0.010 2 1027 95 95 ARG HG3 H 1.606 0.010 2 1028 95 95 ARG HH11 H 6.420 0.010 2 1029 95 95 ARG HH12 H 6.420 0.010 2 1030 95 95 ARG HH21 H 6.726 0.010 2 1031 95 95 ARG HH22 H 6.726 0.010 2 1032 95 95 ARG C C 177.395 0.100 1 1033 95 95 ARG CA C 55.978 0.100 1 1034 95 95 ARG CB C 31.070 0.100 1 1035 95 95 ARG CD C 43.200 0.100 1 1036 95 95 ARG CG C 27.165 0.100 1 1037 95 95 ARG N N 122.920 0.100 1 1038 95 95 ARG NE N 108.600 0.100 1 1039 96 96 ARG H H 8.313 0.002 1 1040 96 96 ARG HA H 4.180 0.010 1 1041 96 96 ARG HB2 H 1.791 0.010 2 1042 96 96 ARG HB3 H 1.791 0.010 2 1043 96 96 ARG HD2 H 3.136 0.010 2 1044 96 96 ARG HD3 H 3.136 0.010 2 1045 96 96 ARG HE H 7.141 0.010 1 1046 96 96 ARG HG2 H 1.604 0.010 2 1047 96 96 ARG HG3 H 1.604 0.010 2 1048 96 96 ARG HH11 H 6.420 0.010 2 1049 96 96 ARG HH12 H 6.420 0.010 2 1050 96 96 ARG HH21 H 6.726 0.010 2 1051 96 96 ARG HH22 H 6.726 0.010 2 1052 96 96 ARG C C 176.839 0.100 1 1053 96 96 ARG CA C 56.831 0.100 1 1054 96 96 ARG CB C 30.952 0.100 1 1055 96 96 ARG CD C 43.200 0.100 1 1056 96 96 ARG CG C 27.165 0.100 1 1057 96 96 ARG N N 121.064 0.038 1 1058 96 96 ARG NE N 108.617 0.100 1 1059 97 97 GLU H H 8.356 0.001 1 1060 97 97 GLU HA H 4.220 0.010 1 1061 97 97 GLU HB2 H 2.013 0.010 2 1062 97 97 GLU HB3 H 2.013 0.010 2 1063 97 97 GLU HG2 H 2.373 0.010 2 1064 97 97 GLU HG3 H 2.373 0.010 2 1065 97 97 GLU C C 176.319 0.100 1 1066 97 97 GLU CA C 57.408 0.100 1 1067 97 97 GLU CB C 28.610 0.100 1 1068 97 97 GLU CG C 33.000 0.100 1 1069 97 97 GLU N N 121.754 0.036 1 1070 98 98 GLU H H 8.328 0.002 1 1071 98 98 GLU HA H 4.240 0.010 1 1072 98 98 GLU HB2 H 1.999 0.010 2 1073 98 98 GLU HB3 H 1.999 0.010 2 1074 98 98 GLU HG2 H 2.268 0.010 2 1075 98 98 GLU HG3 H 2.268 0.010 2 1076 98 98 GLU C C 176.132 0.100 1 1077 98 98 GLU CA C 57.666 0.100 1 1078 98 98 GLU CB C 30.045 0.100 1 1079 98 98 GLU CG C 33.000 0.100 1 1080 98 98 GLU N N 121.414 0.037 1 1081 99 99 GLU H H 8.418 0.002 1 1082 99 99 GLU HA H 4.299 0.010 1 1083 99 99 GLU HB2 H 2.016 0.009 2 1084 99 99 GLU HB3 H 2.016 0.009 2 1085 99 99 GLU HG2 H 2.399 0.006 2 1086 99 99 GLU HG3 H 2.399 0.006 2 1087 99 99 GLU C C 177.021 0.100 1 1088 99 99 GLU CA C 57.397 0.100 1 1089 99 99 GLU CB C 30.309 0.100 1 1090 99 99 GLU CG C 33.000 0.100 1 1091 99 99 GLU N N 121.312 0.041 1 1092 100 100 ARG H H 8.013 0.002 1 1093 100 100 ARG HA H 4.180 0.010 1 1094 100 100 ARG HB2 H 1.749 0.010 2 1095 100 100 ARG HB3 H 1.749 0.010 2 1096 100 100 ARG HD2 H 3.192 0.010 2 1097 100 100 ARG HD3 H 3.192 0.010 2 1098 100 100 ARG HE H 7.094 0.010 1 1099 100 100 ARG HG2 H 1.663 0.010 2 1100 100 100 ARG HG3 H 1.663 0.010 2 1101 100 100 ARG HH11 H 6.671 0.010 2 1102 100 100 ARG HH12 H 6.671 0.010 2 1103 100 100 ARG HH21 H 6.671 0.010 2 1104 100 100 ARG HH22 H 6.671 0.010 2 1105 100 100 ARG C C 176.313 0.100 1 1106 100 100 ARG CA C 57.238 0.100 1 1107 100 100 ARG CB C 30.298 0.100 1 1108 100 100 ARG CD C 43.200 0.100 1 1109 100 100 ARG CG C 27.165 0.100 1 1110 100 100 ARG N N 121.871 0.100 1 1111 100 100 ARG NE N 108.571 0.100 1 1112 101 101 ARG H H 8.260 0.003 1 1113 101 101 ARG HA H 4.260 0.010 1 1114 101 101 ARG HB2 H 1.768 0.010 2 1115 101 101 ARG HB3 H 1.768 0.010 2 1116 101 101 ARG HD2 H 3.222 0.010 2 1117 101 101 ARG HD3 H 3.222 0.010 2 1118 101 101 ARG HE H 7.094 0.010 1 1119 101 101 ARG HG2 H 1.578 0.010 2 1120 101 101 ARG HG3 H 1.578 0.010 2 1121 101 101 ARG HH11 H 6.671 0.010 2 1122 101 101 ARG HH12 H 6.671 0.010 2 1123 101 101 ARG HH21 H 6.671 0.010 2 1124 101 101 ARG HH22 H 6.671 0.010 2 1125 101 101 ARG C C 176.753 0.100 1 1126 101 101 ARG CA C 56.492 0.100 1 1127 101 101 ARG CB C 30.838 0.100 1 1128 101 101 ARG CD C 43.200 0.100 1 1129 101 101 ARG CG C 27.165 0.100 1 1130 101 101 ARG N N 122.019 0.100 1 1131 101 101 ARG NE N 108.571 0.100 1 1132 102 102 GLY H H 8.380 0.002 1 1133 102 102 GLY HA2 H 3.849 0.010 2 1134 102 102 GLY HA3 H 3.849 0.010 2 1135 102 102 GLY C C 173.145 0.100 1 1136 102 102 GLY CA C 45.401 0.100 1 1137 102 102 GLY N N 110.110 0.023 1 1138 103 103 HIS H H 7.992 0.007 1 1139 103 103 HIS HA H 4.442 0.010 1 1140 103 103 HIS HB2 H 3.202 0.010 1 1141 103 103 HIS HB3 H 3.043 0.010 1 1142 103 103 HIS HD2 H 6.884 0.010 1 1143 103 103 HIS HE1 H 8.577 0.010 1 1144 103 103 HIS CA C 57.164 0.100 1 1145 103 103 HIS CB C 29.612 0.100 1 1146 103 103 HIS CD2 C 119.982 0.100 1 1147 103 103 HIS CE1 C 136.494 0.100 1 1148 103 103 HIS N N 122.017 0.110 1 stop_ save_