data_6658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of a ldb1-LID:Lhx3-LIM complex ; _BMRB_accession_number 6658 _BMRB_flat_file_name bmr6658.str _Entry_type original _Submission_date 2007-08-03 _Accession_date 2007-08-03 _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 Lee Christopher . . 2 Nancarrow Amy L. . 3 Mackay Joel P. . 4 Matthews Jacqueline M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 931 "13C chemical shifts" 701 "15N chemical shifts" 183 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-14 update BMRB 'chemical shift reference update' 2005-12-14 original author 'Original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C Assignments of an Intramolecular Lhx3:ldb1 Complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Christopher . . 2 Nancarrow Amy L. . 3 Bach Ingolf . . 4 Mackay Joel P. . 5 Matthews Jacqueline M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 198 _Page_last 198 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FLIX3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 'ZINC ION_3' $ZN 'ZINC ION_4' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains _Molecular_mass 20270.156 _Mol_thiol_state 'free and other bound' _Details 'Some cysteine thiols (residues 63,66,87,90,93,110,122,125,147,150,153,173) are ligated to the zinc atoms, as well as two histidine sidechains (ND1 ligated to zinc) and two aspartate sidechains' ############################## # Polymer residue sequence # ############################## _Residue_count 182 _Mol_residue_sequence ; SSQVPDVMVVGEPTLMGGEF GDEDERLITRLENTQFDAAN GIDDEGGSGGHMGSGGTPEI PMCAGCDQHILDRFILKALD RHWHSKCLKCSDCHVPLAER CFSRGESVYCKDDFFKRFGT KCAACQLGIPPTQVVRRAQD FVYHLHCFACVVCKRQLATG DEFYLMEDSRLVCKADYETA KQ ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 GLN 4 VAL 5 PRO 6 ASP 7 VAL 8 MET 9 VAL 10 VAL 11 GLY 12 GLU 13 PRO 14 THR 15 LEU 16 MET 17 GLY 18 GLY 19 GLU 20 PHE 21 GLY 22 ASP 23 GLU 24 ASP 25 GLU 26 ARG 27 LEU 28 ILE 29 THR 30 ARG 31 LEU 32 GLU 33 ASN 34 THR 35 GLN 36 PHE 37 ASP 38 ALA 39 ALA 40 ASN 41 GLY 42 ILE 43 ASP 44 ASP 45 GLU 46 GLY 47 GLY 48 SER 49 GLY 50 GLY 51 HIS 52 MET 53 GLY 54 SER 55 GLY 56 GLY 57 THR 58 PRO 59 GLU 60 ILE 61 PRO 62 MET 63 CYS 64 ALA 65 GLY 66 CYS 67 ASP 68 GLN 69 HIS 70 ILE 71 LEU 72 ASP 73 ARG 74 PHE 75 ILE 76 LEU 77 LYS 78 ALA 79 LEU 80 ASP 81 ARG 82 HIS 83 TRP 84 HIS 85 SER 86 LYS 87 CYS 88 LEU 89 LYS 90 CYS 91 SER 92 ASP 93 CYS 94 HIS 95 VAL 96 PRO 97 LEU 98 ALA 99 GLU 100 ARG 101 CYS 102 PHE 103 SER 104 ARG 105 GLY 106 GLU 107 SER 108 VAL 109 TYR 110 CYS 111 LYS 112 ASP 113 ASP 114 PHE 115 PHE 116 LYS 117 ARG 118 PHE 119 GLY 120 THR 121 LYS 122 CYS 123 ALA 124 ALA 125 CYS 126 GLN 127 LEU 128 GLY 129 ILE 130 PRO 131 PRO 132 THR 133 GLN 134 VAL 135 VAL 136 ARG 137 ARG 138 ALA 139 GLN 140 ASP 141 PHE 142 VAL 143 TYR 144 HIS 145 LEU 146 HIS 147 CYS 148 PHE 149 ALA 150 CYS 151 VAL 152 VAL 153 CYS 154 LYS 155 ARG 156 GLN 157 LEU 158 ALA 159 THR 160 GLY 161 ASP 162 GLU 163 PHE 164 TYR 165 LEU 166 MET 167 GLU 168 ASP 169 SER 170 ARG 171 LEU 172 VAL 173 CYS 174 LYS 175 ALA 176 ASP 177 TYR 178 GLU 179 THR 180 ALA 181 LYS 182 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 SWS P50481 'mouse mouse Lhx3 residues 28-153' . . . . . SWS P70662 'mouse ldb1 residues 295-339' . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 10:36:42 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains mouse 10090 . . Mus musculus 'ldb1-LID, Lhx3-LIM' 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 $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-2T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.75 mM U-[13C, 15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 0.75 mM . . '[U-99% 13C; U-99% 15N]' 'ZINC ION' 3 mM . . 'natural abundance' DSS . uM 15 30 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' H2O 90 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.2 mM FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 1.2 mM . . 'natural abundance' 'ZINC ION' 4.8 mM . . 'natural abundance' DSS . uM 15 30 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.6 mM 10%-13C, U-[15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 0.6 mM . . '[U-10% 13C; U-99% 15N]' 'ZINC ION' 2.4 mM . . 'natural abundance' DSS . uM 15 30 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 90 % . . '[U-99% 2H]' H2O 10 % . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.3 mM U-[15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 0.3 mM . . '[U-99% 15N]' 'ZINC ION' 1.2 mM . . 'natural abundance' DSS . uM 15 30 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 90 % . . '[U-99% 2H]' H2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.6 mM U-[13C, 15N] FLIX3 protein, 20 mM sodium phosphate, 40 mM NaCl, 1 mM DTT, pH 6.8; 99% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FLIX3_-_Fusion_of_ldb1-LID_and_Lhx3_LIM_domains 0.6 mM . . '[U-99% 13C; U-99% 15N]' 'ZINC ION' 2.4 mM . . 'natural abundance' DSS . uM 15 30 'natural abundance' DTT 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 99 % . . '[U-99% 2H]' H2O 1 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCOCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_13C-CT-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-CT-HSQC _Sample_label $sample_1 save_ save_2D-homonuclear_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-homonuclear TOCSY' _Sample_label $sample_1 save_ save_2D-homonuclear_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-homonuclear NOESY' _Sample_label $sample_1 save_ save_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_13 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_15N-HSQC_(optimised_for_histidine_sidechain_J-coupling)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-HSQC (optimised for histidine sidechain J-coupling)' _Sample_label $sample_1 save_ save_13C-CT-HSQC_(10%_13C_sample)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-CT-HSQC (10% 13C sample)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 6.8 . pH pressure 1 . atm temperature 310 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 $entry_citation $entry_citation 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 HNCO HNCA HNCACO HNCOCA HCCH-TOCSY HCCH-COSY HNHA 15N-HSQC HNCACB 13C-CT-HSQC CBCACONH '3D 15N-separated NOESY' '15N-HSQC (optimised for histidine sidechain J-coupling)' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'FLIX3 - Fusion of ldb1-LID and Lhx3 LIM domains' _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 3 3 GLN HA H 4.388 0.003 1 2 3 3 GLN HB2 H 2.12 0.007 2 3 3 3 GLN HB3 H 2.004 0.001 2 4 3 3 GLN HG2 H 2.353 0.004 2 5 3 3 GLN HG3 H 2.353 0.004 2 6 3 3 GLN CA C 55.826 0.035 1 7 3 3 GLN CG C 33.865 0.014 1 8 4 4 VAL H H 7.904 0 1 9 4 4 VAL HA H 4.445 0.003 1 10 4 4 VAL HG1 H 0.99 0.005 2 11 4 4 VAL HG2 H 0.96 0.005 2 12 4 4 VAL CA C 59.835 0.018 1 13 4 4 VAL CG1 C 21.158 0.005 1 14 4 4 VAL CG2 C 20.468 0.019 1 15 4 4 VAL N N 120.739 0 1 16 5 5 PRO HA H 4.514 0.004 1 17 5 5 PRO HB2 H 2.355 0.004 1 18 5 5 PRO HB3 H 1.987 0.006 1 19 5 5 PRO HD2 H 3.631 0.006 1 20 5 5 PRO HD3 H 3.829 0.012 1 21 5 5 PRO HG2 H 1.938 0.008 1 22 5 5 PRO HG3 H 2.096 0.005 1 23 5 5 PRO CA C 63.058 0.088 1 24 5 5 PRO CB C 32.284 0.096 1 25 5 5 PRO CD C 50.986 0.022 1 26 5 5 PRO CG C 27.287 0.024 1 27 6 6 ASP H H 8.228 0.103 1 28 6 6 ASP HA H 4.694 0.006 1 29 6 6 ASP HB2 H 2.632 0.01 2 30 6 6 ASP HB3 H 2.498 0.009 2 31 6 6 ASP CA C 53.824 0.043 1 32 6 6 ASP CB C 42.083 0.044 1 33 6 6 ASP N N 120.455 0.043 1 34 7 7 VAL H H 7.892 0.009 1 35 7 7 VAL HA H 3.138 0.006 1 36 7 7 VAL HB H 1.676 0.005 1 37 7 7 VAL HG1 H 0.644 0.006 2 38 7 7 VAL HG2 H 0.566 0.01 2 39 7 7 VAL C C 174.559 0.105 1 40 7 7 VAL CA C 61.931 0.076 1 41 7 7 VAL CB C 32.103 0.083 1 42 7 7 VAL CG1 C 20.158 0.119 2 43 7 7 VAL CG2 C 22.244 0.059 2 44 7 7 VAL N N 121.676 0.061 1 45 8 8 MET H H 8.339 0.005 1 46 8 8 MET HA H 4.402 0.005 1 47 8 8 MET HB2 H 1.498 0.008 2 48 8 8 MET HB3 H 0.361 0.007 2 49 8 8 MET HE H 2.087 0.003 1 50 8 8 MET HG2 H 2.254 0.007 2 51 8 8 MET HG3 H 2.212 0.011 2 52 8 8 MET C C 173.436 0.036 1 53 8 8 MET CA C 54.136 0.076 1 54 8 8 MET CB C 35.7 0.103 1 55 8 8 MET CE C 17.76 0.026 1 56 8 8 MET CG C 32.649 0.071 1 57 8 8 MET N N 126.592 0.077 1 58 9 9 VAL H H 7.976 0.004 1 59 9 9 VAL HA H 4.987 0.007 1 60 9 9 VAL HB H 1.794 0.005 1 61 9 9 VAL HG1 H 0.873 0.005 2 62 9 9 VAL C C 177.599 0.095 1 63 9 9 VAL CA C 60.315 0.069 1 64 9 9 VAL CB C 34.294 0.065 1 65 9 9 VAL CG1 C 21.376 0.057 2 66 9 9 VAL N N 117.978 0.063 1 67 10 10 VAL H H 9.214 0.006 1 68 10 10 VAL HA H 3.872 0.007 1 69 10 10 VAL HB H 2.42 0.01 1 70 10 10 VAL HG1 H 0.779 0.009 2 71 10 10 VAL HG2 H 1.069 0.013 2 72 10 10 VAL C C 177.923 0.072 1 73 10 10 VAL CA C 64.495 0.117 1 74 10 10 VAL CB C 31.936 0.095 1 75 10 10 VAL CG1 C 22.867 0.066 2 76 10 10 VAL CG2 C 24.901 0.102 2 77 10 10 VAL N N 128.931 0.092 1 78 11 11 GLY H H 8.934 0.005 1 79 11 11 GLY HA2 H 3.885 0.003 2 80 11 11 GLY HA3 H 4.495 0.007 2 81 11 11 GLY C C 173.279 0.06 1 82 11 11 GLY CA C 43.947 0.093 1 83 11 11 GLY N N 118.67 0.05 1 84 12 12 GLU H H 8.559 0.009 1 85 12 12 GLU HA H 4.373 0.01 1 86 12 12 GLU HB2 H 2.074 0.015 2 87 12 12 GLU HB3 H 1.888 0.005 2 88 12 12 GLU HG2 H 2.392 0.005 2 89 12 12 GLU HG3 H 2.369 0.013 2 90 12 12 GLU C C 174.566 0 1 91 12 12 GLU CA C 55.275 0.058 1 92 12 12 GLU CB C 28.911 0.047 1 93 12 12 GLU CG C 35.854 0.044 1 94 12 12 GLU N N 119.935 0.075 1 95 13 13 PRO HA H 4.68 0.008 1 96 13 13 PRO HB2 H 1.934 0.005 2 97 13 13 PRO HB3 H 1.795 0.004 2 98 13 13 PRO HD2 H 3.548 0.004 2 99 13 13 PRO HD3 H 3.477 0.007 2 100 13 13 PRO HG2 H 2.08 0.004 2 101 13 13 PRO HG3 H 1.597 0.006 2 102 13 13 PRO C C 175.997 0.162 1 103 13 13 PRO CA C 62.88 0.079 1 104 13 13 PRO CB C 32.513 0.11 1 105 13 13 PRO CD C 50.206 0.004 1 106 13 13 PRO CG C 27.337 0.069 1 107 14 14 THR H H 8.506 0.006 1 108 14 14 THR HA H 4.686 0.007 1 109 14 14 THR HB H 4.155 0.01 1 110 14 14 THR HG2 H 1.136 0.014 1 111 14 14 THR C C 173.098 0.06 1 112 14 14 THR CA C 59.174 0.067 1 113 14 14 THR CB C 72.231 0.069 1 114 14 14 THR CG2 C 21.258 0.04 1 115 14 14 THR N N 112.692 0.113 1 116 15 15 LEU H H 8.3 0.005 1 117 15 15 LEU HA H 4.419 0.008 1 118 15 15 LEU HB2 H 1.602 0.01 2 119 15 15 LEU HB3 H 1.413 0.006 2 120 15 15 LEU HD1 H 0.778 0.006 2 121 15 15 LEU HD2 H 0.764 0.003 2 122 15 15 LEU HG H 0.863 0.005 1 123 15 15 LEU C C 179.013 0.049 1 124 15 15 LEU CA C 55.242 0.055 1 125 15 15 LEU CB C 42.619 0.06 1 126 15 15 LEU CD1 C 24.181 0.09 2 127 15 15 LEU CD2 C 21.221 0.057 2 128 15 15 LEU CG C 25.025 0.025 1 129 15 15 LEU N N 121.861 0.057 1 130 16 16 MET H H 8.827 0.012 1 131 16 16 MET HA H 4.125 0.016 1 132 16 16 MET HB2 H 2.308 0.02 2 133 16 16 MET HB3 H 1.882 0.006 2 134 16 16 MET HE H 2.042 0.003 1 135 16 16 MET HG2 H 1.663 0.009 2 136 16 16 MET HG3 H 2.018 0.019 2 137 16 16 MET C C 177.47 0.098 1 138 16 16 MET CA C 57.892 0.082 1 139 16 16 MET CB C 33.885 0.077 1 140 16 16 MET CE C 19.401 0.011 1 141 16 16 MET CG C 31.402 0.089 1 142 16 16 MET N N 125.453 0.076 1 143 17 17 GLY H H 8.547 0.007 1 144 17 17 GLY HA3 H 4.665 0.005 2 145 17 17 GLY C C 173.208 0.014 1 146 17 17 GLY CA C 44.804 0.057 1 147 17 17 GLY N N 105.745 0.065 1 148 18 18 GLY H H 8.122 0.006 1 149 18 18 GLY HA2 H 4.2 0.014 2 150 18 18 GLY HA3 H 3.848 0.008 2 151 18 18 GLY C C 174.176 0.046 1 152 18 18 GLY CA C 45.047 0.077 1 153 18 18 GLY N N 107.162 0.064 1 154 19 19 GLU H H 8.352 0.007 1 155 19 19 GLU HA H 4.343 0.012 1 156 19 19 GLU HB2 H 2.069 0.005 2 157 19 19 GLU HB3 H 1.912 0.006 2 158 19 19 GLU HG3 H 2.199 0.001 2 159 19 19 GLU C C 176.063 0.023 1 160 19 19 GLU CA C 56.688 0.063 1 161 19 19 GLU CB C 30.326 0.084 1 162 19 19 GLU CG C 36.264 0.014 1 163 19 19 GLU N N 120.107 0.055 1 164 20 20 PHE H H 8.126 0.006 1 165 20 20 PHE HA H 4.751 0.002 1 166 20 20 PHE HB2 H 3.292 0.004 2 167 20 20 PHE HB3 H 3.217 0.008 2 168 20 20 PHE HD1 H 7.353 0.011 1 169 20 20 PHE HD2 H 7.353 0.011 1 170 20 20 PHE HE1 H 7.202 0.003 1 171 20 20 PHE HE2 H 7.202 0.003 1 172 20 20 PHE HZ H 7.128 0.011 1 173 20 20 PHE C C 175.72 0.002 1 174 20 20 PHE CA C 58.142 0.077 1 175 20 20 PHE CB C 40.046 0.057 1 176 20 20 PHE CD1 C 132.062 0.021 1 177 20 20 PHE CD2 C 132.062 0.021 1 178 20 20 PHE CE1 C 131.447 0.039 1 179 20 20 PHE CE2 C 131.447 0.039 1 180 20 20 PHE N N 120.819 0.049 1 181 21 21 GLY H H 8.608 0.006 1 182 21 21 GLY HA2 H 4.099 0.014 2 183 21 21 GLY C C 175.044 0.01 1 184 21 21 GLY CA C 45.601 0.072 1 185 21 21 GLY N N 111.091 0.078 1 186 22 22 ASP H H 8.304 0.004 1 187 22 22 ASP HA H 4.478 0.009 1 188 22 22 ASP HB2 H 2.731 0.006 1 189 22 22 ASP HB3 H 2.731 0.006 1 190 22 22 ASP C C 178.357 0.063 1 191 22 22 ASP CA C 56.624 0.071 1 192 22 22 ASP CB C 40.672 0.094 1 193 22 22 ASP N N 120.851 0.084 1 194 23 23 GLU H H 8.825 0.017 1 195 23 23 GLU HA H 4.228 0.005 1 196 23 23 GLU HB2 H 2.124 0.006 2 197 23 23 GLU HB3 H 2.036 0.023 2 198 23 23 GLU HG2 H 2.329 0.007 2 199 23 23 GLU HG3 H 2.228 0.011 2 200 23 23 GLU C C 176.904 0.063 1 201 23 23 GLU CA C 58.088 0.088 1 202 23 23 GLU CB C 29.303 0.084 1 203 23 23 GLU CG C 36.473 0.02 1 204 23 23 GLU N N 118.14 0.061 1 205 24 24 ASP H H 7.849 0.011 1 206 24 24 ASP HA H 4.805 0.01 1 207 24 24 ASP HB2 H 2.933 0.01 2 208 24 24 ASP HB3 H 2.502 0.005 2 209 24 24 ASP C C 174.661 0.052 1 210 24 24 ASP CA C 55.068 0.049 1 211 24 24 ASP CB C 42.974 0.096 1 212 24 24 ASP N N 118.773 0.06 1 213 25 25 GLU H H 7.293 0.006 1 214 25 25 GLU HA H 3.538 0.007 1 215 25 25 GLU HB2 H 1.8 0.009 2 216 25 25 GLU HB3 H 1.638 0.014 2 217 25 25 GLU HG2 H 1.464 0.007 2 218 25 25 GLU HG3 H 1.68 0.005 2 219 25 25 GLU C C 176.13 0.108 1 220 25 25 GLU CA C 56.311 0.044 1 221 25 25 GLU CB C 30.654 0.093 1 222 25 25 GLU CG C 36.906 0.064 1 223 25 25 GLU N N 120.921 0.06 1 224 26 26 ARG H H 8.787 0.006 1 225 26 26 ARG HA H 4.547 0.019 1 226 26 26 ARG HB2 H 1.706 0.007 2 227 26 26 ARG HB3 H 1.62 0.004 2 228 26 26 ARG HD2 H 2.841 0.005 2 229 26 26 ARG HD3 H 2.439 0.005 2 230 26 26 ARG HG2 H 1.305 0.005 2 231 26 26 ARG HG3 H 1.188 0.009 2 232 26 26 ARG C C 174.982 0.083 1 233 26 26 ARG CA C 52.737 0.059 1 234 26 26 ARG CB C 32.856 0.063 1 235 26 26 ARG CD C 42.163 0.029 1 236 26 26 ARG CG C 26.849 0.025 1 237 26 26 ARG N N 126.006 0.057 1 238 27 27 LEU H H 8.343 0.011 1 239 27 27 LEU HA H 4.405 0.006 1 240 27 27 LEU HB2 H 1.648 0.007 2 241 27 27 LEU HB3 H 1.479 0.011 2 242 27 27 LEU HD1 H 0.856 0.013 2 243 27 27 LEU HD2 H 0.922 0.006 2 244 27 27 LEU HG H 1.642 0.005 1 245 27 27 LEU C C 176.956 0.011 1 246 27 27 LEU CA C 55.111 0.044 1 247 27 27 LEU CB C 42.587 0.055 1 248 27 27 LEU CD1 C 23.528 0.051 2 249 27 27 LEU CD2 C 24.546 0.034 2 250 27 27 LEU CG C 27.23 0.058 1 251 27 27 LEU N N 122.658 0.096 1 252 28 28 ILE H H 7.648 0.01 1 253 28 28 ILE HA H 4.472 0.005 1 254 28 28 ILE HB H 1.229 0.005 1 255 28 28 ILE HD1 H 0.247 0.006 1 256 28 28 ILE HG12 H 1.23 0.008 2 257 28 28 ILE HG13 H 0.492 0.007 2 258 28 28 ILE HG2 H 0.648 0.005 1 259 28 28 ILE C C 175.65 0 1 260 28 28 ILE CA C 60.527 0.049 1 261 28 28 ILE CB C 39.621 0.065 1 262 28 28 ILE CD1 C 14.324 0.047 1 263 28 28 ILE CG1 C 27.184 0.007 1 264 28 28 ILE CG2 C 18.565 0.069 1 265 28 28 ILE N N 123.63 0.085 1 266 29 29 THR H H 8.858 0.006 1 267 29 29 THR HA H 4.63 0.002 1 268 29 29 THR HB H 4.071 0.007 1 269 29 29 THR HG2 H 1.223 0.005 1 270 29 29 THR C C 172.459 0.018 1 271 29 29 THR CA C 61.047 0.08 1 272 29 29 THR CB C 71.149 0.061 1 273 29 29 THR CG2 C 21.865 0.066 1 274 29 29 THR N N 122.954 0.072 1 275 30 30 ARG H H 8.718 0.003 1 276 30 30 ARG HA H 5.057 0.012 1 277 30 30 ARG HB2 H 1.611 0.004 2 278 30 30 ARG HB3 H 1.789 0.007 2 279 30 30 ARG HD2 H 2.759 0.013 2 280 30 30 ARG HD3 H 2.799 0.008 2 281 30 30 ARG HG2 H 1.396 0.011 2 282 30 30 ARG HG3 H 1.504 0.011 2 283 30 30 ARG C C 174.94 0.045 1 284 30 30 ARG CA C 55.514 0.07 1 285 30 30 ARG CB C 31.974 0.098 1 286 30 30 ARG CD C 43.345 0.09 1 287 30 30 ARG CG C 27.609 0.142 1 288 30 30 ARG N N 126.006 0.131 1 289 31 31 LEU H H 9.42 0.008 1 290 31 31 LEU HA H 4.883 0.004 1 291 31 31 LEU HB2 H 1.684 0.005 2 292 31 31 LEU HB3 H 1.656 0.007 2 293 31 31 LEU HD1 H 0.953 0.005 2 294 31 31 LEU HD2 H 1.648 0 2 295 31 31 LEU HG H 0.938 0.005 1 296 31 31 LEU C C 175.851 0.07 1 297 31 31 LEU CA C 53.666 0.056 1 298 31 31 LEU CB C 44.812 0.051 1 299 31 31 LEU CD1 C 26.16 0.039 2 300 31 31 LEU CD2 C 27.004 0 2 301 31 31 LEU CG C 24.388 0.072 1 302 31 31 LEU N N 127.894 0.049 1 303 32 32 GLU H H 8.72 0.006 1 304 32 32 GLU HA H 4.439 0.01 1 305 32 32 GLU HB2 H 1.979 0.02 2 306 32 32 GLU HG3 H 2.112 0.006 2 307 32 32 GLU C C 176.164 0.048 1 308 32 32 GLU CA C 56.477 0.062 1 309 32 32 GLU CB C 30.424 0.089 1 310 32 32 GLU CG C 36.906 0.071 1 311 32 32 GLU N N 122.733 0.092 1 312 33 33 ASN H H 8.744 0.009 1 313 33 33 ASN HA H 4.662 0.01 1 314 33 33 ASN HB2 H 2.438 0.016 2 315 33 33 ASN HB3 H 3.179 0.01 2 316 33 33 ASN HD21 H 7.868 0.007 2 317 33 33 ASN HD22 H 6.621 0.01 2 318 33 33 ASN C C 176.32 0.009 1 319 33 33 ASN CA C 52.11 0.121 1 320 33 33 ASN CB C 38.426 0.073 1 321 33 33 ASN N N 124.159 0.079 1 322 33 33 ASN ND2 N 109.107 0.098 1 323 34 34 THR H H 8.168 0.018 1 324 34 34 THR HA H 4.179 0.005 1 325 34 34 THR HB H 4.268 0.015 1 326 34 34 THR HG2 H 1.201 0.007 1 327 34 34 THR C C 177.87 0 1 328 34 34 THR CA C 63.099 0.078 1 329 34 34 THR CB C 68.955 0.081 1 330 34 34 THR CG2 C 21.85 0 1 331 34 34 THR N N 117.216 0.158 1 332 35 35 GLN H H 8.015 0.006 1 333 35 35 GLN HA H 4.292 0.008 1 334 35 35 GLN HB2 H 2.087 0.013 2 335 35 35 GLN HB3 H 1.879 0.01 2 336 35 35 GLN HE21 H 7.365 0.001 2 337 35 35 GLN HE22 H 6.668 0.002 2 338 35 35 GLN HG2 H 2.221 0.011 1 339 35 35 GLN C C 175.466 0 1 340 35 35 GLN CA C 55.691 0.064 1 341 35 35 GLN CB C 28.824 0.092 1 342 35 35 GLN CG C 33.855 0.03 1 343 35 35 GLN N N 120.369 0.09 1 344 35 35 GLN NE2 N 111.792 0.08 1 345 36 36 PHE H H 7.578 0.032 1 346 36 36 PHE HA H 4.366 0.008 1 347 36 36 PHE HB2 H 3.054 0.011 2 348 36 36 PHE HB3 H 2.978 0.004 2 349 36 36 PHE HD1 H 7.168 0.003 1 350 36 36 PHE HD2 H 7.168 0.003 1 351 36 36 PHE HZ H 7.28 0 1 352 36 36 PHE CA C 58.387 0.151 1 353 36 36 PHE CB C 39.754 0.056 1 354 36 36 PHE CD1 C 131.955 0.027 1 355 36 36 PHE CD2 C 131.955 0.027 1 356 36 36 PHE N N 120.185 0.057 1 357 37 37 ASP H H 8.045 0.005 1 358 37 37 ASP HA H 4.452 0.006 1 359 37 37 ASP HB2 H 2.605 0.012 2 360 37 37 ASP HB3 H 2.491 0.014 2 361 37 37 ASP C C 175.822 0.033 1 362 37 37 ASP CA C 54.078 0.088 1 363 37 37 ASP CB C 41.198 0.064 1 364 37 37 ASP N N 122.42 0.133 1 365 38 38 ALA H H 7.944 0.045 1 366 38 38 ALA HA H 4.158 0.006 1 367 38 38 ALA HB H 1.367 0.008 1 368 38 38 ALA C C 177.897 0.027 1 369 38 38 ALA CA C 52.99 0.087 1 370 38 38 ALA CB C 18.978 0.12 1 371 38 38 ALA N N 124.637 0.176 1 372 39 39 ALA H H 8.146 0.006 1 373 39 39 ALA HA H 4.243 0.007 1 374 39 39 ALA HB H 1.359 0.009 1 375 39 39 ALA C C 177.679 0.019 1 376 39 39 ALA CA C 52.831 0.111 1 377 39 39 ALA CB C 18.951 0.065 1 378 39 39 ALA N N 121.801 0.065 1 379 40 40 ASN H H 8.03 0.007 1 380 40 40 ASN HA H 4.677 0.014 1 381 40 40 ASN HB2 H 2.687 0.012 2 382 40 40 ASN HB3 H 2.803 0.009 2 383 40 40 ASN HD21 H 6.672 0.002 2 384 40 40 ASN HD22 H 7.366 0.006 2 385 40 40 ASN C C 175.538 0.102 1 386 40 40 ASN CA C 53.428 0.083 1 387 40 40 ASN CB C 39.194 0.044 1 388 40 40 ASN N N 116.763 0.061 1 389 40 40 ASN ND2 N 111.774 0.102 1 390 41 41 GLY H H 8.188 0.006 1 391 41 41 GLY HA3 H 3.964 0.008 1 392 41 41 GLY C C 174.232 0.067 1 393 41 41 GLY CA C 45.539 0.067 1 394 41 41 GLY N N 109.081 0.064 1 395 42 42 ILE H H 7.926 0.054 1 396 42 42 ILE HA H 4.201 0.006 1 397 42 42 ILE HB H 1.856 0.004 1 398 42 42 ILE HD1 H 0.856 0.025 1 399 42 42 ILE HG12 H 1.42 0.012 2 400 42 42 ILE HG13 H 1.132 0.012 2 401 42 42 ILE HG2 H 0.875 0.019 1 402 42 42 ILE C C 175.854 0.044 1 403 42 42 ILE CA C 61.155 0.062 1 404 42 42 ILE CB C 38.945 0.08 1 405 42 42 ILE CD1 C 13.07 0.025 1 406 42 42 ILE CG1 C 27.127 0.135 1 407 42 42 ILE CG2 C 17.587 0.03 1 408 42 42 ILE N N 119.642 0.085 1 409 43 43 ASP H H 8.323 0.007 1 410 43 43 ASP HA H 4.633 0.003 1 411 43 43 ASP HB2 H 2.705 0.005 2 412 43 43 ASP HB3 H 2.627 0.005 2 413 43 43 ASP C C 175.89 0.079 1 414 43 43 ASP CA C 54.222 0.068 1 415 43 43 ASP CB C 41.358 0.051 1 416 43 43 ASP N N 123.895 0.094 1 417 44 44 ASP H H 8.181 0.005 1 418 44 44 ASP HA H 4.601 0.005 1 419 44 44 ASP HB2 H 2.694 0.011 2 420 44 44 ASP HB3 H 2.655 0.003 2 421 44 44 ASP C C 176.588 0.005 1 422 44 44 ASP CA C 54.448 0.086 1 423 44 44 ASP CB C 41.394 0.055 1 424 44 44 ASP N N 121.091 0.062 1 425 45 45 GLU H H 8.451 0.007 1 426 45 45 GLU HA H 4.253 0.009 1 427 45 45 GLU HB2 H 1.996 0.008 2 428 45 45 GLU HB3 H 2.105 0.016 2 429 45 45 GLU HG2 H 2.274 0.019 1 430 45 45 GLU HG3 H 2.274 0.019 1 431 45 45 GLU C C 177.413 0.044 1 432 45 45 GLU CA C 57.209 0.065 1 433 45 45 GLU CB C 29.759 0.05 1 434 45 45 GLU CG C 36.416 0.078 1 435 45 45 GLU N N 121.379 0.075 1 436 46 46 GLY H H 8.429 0.004 1 437 46 46 GLY HA2 H 3.942 0.017 2 438 46 46 GLY C C 175.151 0 1 439 46 46 GLY CA C 45.653 0.045 1 440 46 46 GLY N N 109.364 0.051 1 441 56 56 GLY HA2 H 3.978 0 2 442 56 56 GLY CA C 45.032 0.053 1 443 57 57 THR H H 7.988 0.002 1 444 57 57 THR HA H 4.604 0.005 1 445 57 57 THR HB H 4.144 0.006 1 446 57 57 THR HG2 H 1.192 0.005 1 447 57 57 THR CA C 59.554 0.162 1 448 57 57 THR CB C 69.716 0.096 1 449 57 57 THR CG2 C 21.503 0.015 1 450 57 57 THR N N 115.879 0.04 1 451 58 58 PRO HA H 4.684 0.007 1 452 58 58 PRO C C 177.444 0 1 453 58 58 PRO CA C 62.933 0.032 1 454 58 58 PRO CB C 34.382 0.045 1 455 59 59 GLU H H 8.506 0.004 1 456 59 59 GLU HA H 4.226 0.002 1 457 59 59 GLU HB2 H 1.946 0.004 2 458 59 59 GLU HB3 H 1.848 0.002 2 459 59 59 GLU HG2 H 2.178 0.006 1 460 59 59 GLU HG3 H 2.178 0.006 1 461 59 59 GLU C C 175.602 0.015 1 462 59 59 GLU CA C 56.092 0.009 1 463 59 59 GLU CB C 30.139 0.092 1 464 59 59 GLU N N 121.697 0.049 1 465 60 60 ILE H H 8.11 0.01 1 466 60 60 ILE HA H 4.246 0.011 1 467 60 60 ILE HB H 1.488 0.008 1 468 60 60 ILE HD1 H 0.617 0.004 1 469 60 60 ILE HG12 H 0.94 0.008 2 470 60 60 ILE HG13 H 1.384 0.006 2 471 60 60 ILE HG2 H 0.788 0.005 1 472 60 60 ILE CA C 58.414 0.076 1 473 60 60 ILE CB C 38.918 0.077 1 474 60 60 ILE CD1 C 12.648 0.037 1 475 60 60 ILE CG1 C 27.346 0.072 1 476 60 60 ILE CG2 C 17.773 0.066 1 477 60 60 ILE N N 125.077 0.076 1 478 61 61 PRO HA H 4.397 0.006 1 479 61 61 PRO HB2 H 2.221 0.002 2 480 61 61 PRO HB3 H 1.822 0.003 2 481 61 61 PRO HD2 H 3.77 0.01 2 482 61 61 PRO HD3 H 3.654 0.006 2 483 61 61 PRO HG2 H 1.931 0.004 1 484 61 61 PRO C C 176.352 0.007 1 485 61 61 PRO CA C 63.292 0.033 1 486 61 61 PRO CB C 32.137 0.022 1 487 61 61 PRO CD C 50.974 0.019 1 488 61 61 PRO CG C 27.304 0.032 1 489 62 62 MET H H 8.293 0.004 1 490 62 62 MET HA H 4.488 0.008 1 491 62 62 MET HB2 H 1.704 0.006 2 492 62 62 MET HB3 H 1.65 0.012 2 493 62 62 MET HE H 1.689 0.002 1 494 62 62 MET HG2 H 2.236 0.007 2 495 62 62 MET HG3 H 2.129 0.012 2 496 62 62 MET C C 174.592 0.08 1 497 62 62 MET CA C 53.151 0.073 1 498 62 62 MET CB C 34.224 0.121 1 499 62 62 MET CE C 16.581 0.07 1 500 62 62 MET CG C 31.873 0.05 1 501 62 62 MET N N 120.9 0.101 1 502 63 63 CYS H H 8.265 0.005 1 503 63 63 CYS HA H 4.387 0.003 1 504 63 63 CYS HB2 H 3.501 0.01 2 505 63 63 CYS HB3 H 2.351 0.008 2 506 63 63 CYS C C 177.441 0.003 1 507 63 63 CYS CA C 58.258 0.058 1 508 63 63 CYS CB C 30.77 0.054 1 509 63 63 CYS N N 124.617 0.084 1 510 64 64 ALA H H 8.512 0.009 1 511 64 64 ALA HA H 3.928 0.012 1 512 64 64 ALA HB H 0.181 0.004 1 513 64 64 ALA C C 177.279 0.029 1 514 64 64 ALA CA C 53.36 0.065 1 515 64 64 ALA CB C 17.767 0.087 1 516 64 64 ALA N N 132.388 0.048 1 517 65 65 GLY H H 9.49 0.007 1 518 65 65 GLY HA2 H 3.895 0.006 2 519 65 65 GLY HA3 H 4.391 0.003 2 520 65 65 GLY C C 174.295 0.008 1 521 65 65 GLY CA C 46.126 0.051 1 522 65 65 GLY N N 112.554 0.114 1 523 66 66 CYS H H 7.757 0.015 1 524 66 66 CYS HA H 5.044 0.007 1 525 66 66 CYS HB2 H 3.316 0.004 2 526 66 66 CYS HB3 H 3.001 0.003 2 527 66 66 CYS C C 175.407 0.006 1 528 66 66 CYS CA C 58.161 0.081 1 529 66 66 CYS CB C 32.099 0.077 1 530 66 66 CYS N N 118.163 0.098 1 531 67 67 ASP H H 8.115 0.01 1 532 67 67 ASP HA H 4.414 0.008 1 533 67 67 ASP HB2 H 2.969 0.005 2 534 67 67 ASP HB3 H 2.723 0.003 2 535 67 67 ASP CA C 56.238 0.017 1 536 67 67 ASP CB C 39.819 0.078 1 537 67 67 ASP N N 120.585 0.047 1 538 68 68 GLN H H 7.75 0.01 1 539 68 68 GLN HA H 4.692 0.007 1 540 68 68 GLN HB2 H 2.535 0.006 2 541 68 68 GLN HB3 H 2.457 0.028 2 542 68 68 GLN HG2 H 2.903 0.004 2 543 68 68 GLN HG3 H 2.864 0.005 2 544 68 68 GLN CB C 33.904 0.038 1 545 68 68 GLN CG C 30.943 0.031 1 546 68 68 GLN N N 114.689 0.075 1 547 69 69 HIS HA H 4.966 0.008 1 548 69 69 HIS HD2 H 6.986 0.019 1 549 69 69 HIS HE1 H 7.818 0 1 550 69 69 HIS C C 179.231 0.021 1 551 69 69 HIS CA C 58.897 0.072 1 552 69 69 HIS CB C 31.943 0 1 553 69 69 HIS CD2 C 119.869 0.042 1 554 69 69 HIS ND1 N 218.595 0 1 555 69 69 HIS NE2 N 184.722 0.017 1 556 70 70 ILE H H 9.807 0.007 1 557 70 70 ILE HA H 3.889 0.009 1 558 70 70 ILE HB H 1.465 0.01 1 559 70 70 ILE HD1 H 0.418 0.006 1 560 70 70 ILE HG12 H -0.556 0.007 2 561 70 70 ILE HG13 H 1.282 0.003 2 562 70 70 ILE HG2 H 0.823 0.006 1 563 70 70 ILE C C 173.862 0.019 1 564 70 70 ILE CA C 61.46 0.117 1 565 70 70 ILE CB C 38.212 0.11 1 566 70 70 ILE CD1 C 15.377 0.113 1 567 70 70 ILE CG1 C 26.6 0.047 1 568 70 70 ILE CG2 C 19.627 0.042 1 569 70 70 ILE N N 120.761 0.075 1 570 71 71 LEU H H 8.868 0.007 1 571 71 71 LEU HA H 4.414 0.007 1 572 71 71 LEU HB2 H 1.661 0.009 2 573 71 71 LEU HB3 H 1.769 0.007 2 574 71 71 LEU HD2 H 0.712 0.006 2 575 71 71 LEU HG H 0.886 0.01 1 576 71 71 LEU C C 176.333 0.009 1 577 71 71 LEU CA C 53.658 0.123 1 578 71 71 LEU CB C 41.27 0.1 1 579 71 71 LEU CD2 C 23.038 0.046 2 580 71 71 LEU CG C 25.205 0.097 1 581 71 71 LEU N N 127.696 0.052 1 582 72 72 ASP H H 6.761 0.007 1 583 72 72 ASP HA H 4.602 0.006 1 584 72 72 ASP HB2 H 3.248 0.008 2 585 72 72 ASP HB3 H 2.625 0.004 2 586 72 72 ASP C C 174.527 0.009 1 587 72 72 ASP CA C 53.966 0.074 1 588 72 72 ASP CB C 42.603 0.076 1 589 72 72 ASP N N 118.54 0.065 1 590 73 73 ARG H H 8.414 0.019 1 591 73 73 ARG HA H 3.661 0.009 1 592 73 73 ARG HB3 H 1.378 0.008 2 593 73 73 ARG HD3 H 2.862 0.013 2 594 73 73 ARG HE H 7.21 0.005 1 595 73 73 ARG HG2 H 0.852 0.007 2 596 73 73 ARG HG3 H 1.11 0.004 2 597 73 73 ARG C C 175.183 0.019 1 598 73 73 ARG CA C 58.955 0.078 1 599 73 73 ARG CB C 30.079 0.108 1 600 73 73 ARG CD C 43.078 0.053 1 601 73 73 ARG CG C 27.038 0.035 1 602 73 73 ARG N N 119.337 0.071 1 603 73 73 ARG NE N 116.837 0.047 1 604 74 74 PHE H H 7.606 0.012 1 605 74 74 PHE HA H 5.384 0.009 1 606 74 74 PHE HB2 H 2.874 0.01 1 607 74 74 PHE HB3 H 2.874 0.01 1 608 74 74 PHE HD1 H 7.306 0.008 1 609 74 74 PHE HD2 H 7.306 0.008 1 610 74 74 PHE HE1 H 7.147 0.011 1 611 74 74 PHE HE2 H 7.147 0.011 1 612 74 74 PHE C C 174.101 0.01 1 613 74 74 PHE CA C 56.173 0.068 1 614 74 74 PHE CB C 41.53 0.069 1 615 74 74 PHE CD1 C 131.247 0.046 1 616 74 74 PHE CD2 C 131.247 0.046 1 617 74 74 PHE CE1 C 131.818 0.031 1 618 74 74 PHE CE2 C 131.818 0.031 1 619 74 74 PHE N N 112.876 0.095 1 620 75 75 ILE H H 9.168 0.004 1 621 75 75 ILE HA H 4.356 0.013 1 622 75 75 ILE HB H 1.678 0.008 1 623 75 75 ILE HD1 H 0.668 0.003 1 624 75 75 ILE HG12 H 1.429 0.009 2 625 75 75 ILE HG13 H 0.912 0.004 2 626 75 75 ILE HG2 H 0.937 0.006 1 627 75 75 ILE C C 174.366 0.006 1 628 75 75 ILE CA C 59.986 0.063 1 629 75 75 ILE CB C 42.379 0.107 1 630 75 75 ILE CD1 C 14.633 0.073 1 631 75 75 ILE CG1 C 28.014 0.071 1 632 75 75 ILE CG2 C 18.942 0.069 1 633 75 75 ILE N N 120.665 0.11 1 634 76 76 LEU H H 8.488 0.007 1 635 76 76 LEU HA H 5.442 0.005 1 636 76 76 LEU HB2 H 1.87 0.005 2 637 76 76 LEU HB3 H 1.19 0.009 2 638 76 76 LEU HD1 H 0.867 0.007 2 639 76 76 LEU HD2 H 0.992 0.007 2 640 76 76 LEU HG H 1.685 0.009 1 641 76 76 LEU C C 175.826 0.024 1 642 76 76 LEU CA C 53.588 0.054 1 643 76 76 LEU CB C 42.805 0.142 1 644 76 76 LEU CD1 C 23.171 0.041 2 645 76 76 LEU CD2 C 26.874 0.047 2 646 76 76 LEU CG C 28.039 0.066 1 647 76 76 LEU N N 123.228 0.037 1 648 77 77 LYS H H 9.321 0.003 1 649 77 77 LYS HA H 5.478 0.008 1 650 77 77 LYS HB2 H 1.922 0.01 2 651 77 77 LYS HB3 H 1.461 0.01 2 652 77 77 LYS HD2 H 1.595 0.004 2 653 77 77 LYS HD3 H 1.503 0.006 2 654 77 77 LYS HE2 H 2.768 0.005 2 655 77 77 LYS HE3 H 2.607 0.005 2 656 77 77 LYS HG2 H 1.257 0.009 2 657 77 77 LYS HG3 H 1.116 0.009 2 658 77 77 LYS C C 175.616 0.063 1 659 77 77 LYS CA C 54.473 0.05 1 660 77 77 LYS CB C 34.953 0.068 1 661 77 77 LYS CD C 29.484 0.048 1 662 77 77 LYS CE C 41.879 0.053 1 663 77 77 LYS CG C 25.046 0.082 1 664 77 77 LYS N N 123.799 0.057 1 665 78 78 ALA H H 8.894 0.007 1 666 78 78 ALA HA H 4.645 0.019 1 667 78 78 ALA HB H 1.094 0.009 1 668 78 78 ALA C C 177.539 0.036 1 669 78 78 ALA CA C 52.081 0.075 1 670 78 78 ALA CB C 22.793 0.099 1 671 78 78 ALA N N 126.361 0.095 1 672 79 79 LEU H H 10.019 0.008 1 673 79 79 LEU HA H 3.93 0.004 1 674 79 79 LEU HB2 H 1.91 0.007 2 675 79 79 LEU HB3 H 2.083 0.005 2 676 79 79 LEU HD1 H 0.754 0.007 2 677 79 79 LEU HD2 H 0.783 0.006 2 678 79 79 LEU HG H 1.379 0.005 1 679 79 79 LEU C C 176.021 0.029 1 680 79 79 LEU CA C 56.687 0.09 1 681 79 79 LEU CB C 38.231 0.072 1 682 79 79 LEU CD1 C 25.744 0.134 2 683 79 79 LEU CD2 C 24.751 0.032 2 684 79 79 LEU CG C 28.304 0.044 1 685 79 79 LEU N N 123.162 0.052 1 686 80 80 ASP H H 8.776 0.019 1 687 80 80 ASP HA H 4.053 0.007 1 688 80 80 ASP HB2 H 2.947 0.009 2 689 80 80 ASP HB3 H 2.876 0.012 2 690 80 80 ASP C C 174.349 0 1 691 80 80 ASP CA C 56.173 0.071 1 692 80 80 ASP CB C 39.747 0.054 1 693 80 80 ASP N N 110.968 0.098 1 694 81 81 ARG H H 7.812 0.004 1 695 81 81 ARG HA H 4.449 0.006 1 696 81 81 ARG HB2 H 1.599 0.007 2 697 81 81 ARG HB3 H 1.672 0.001 2 698 81 81 ARG HD2 H 3.107 0.007 2 699 81 81 ARG HD3 H 3.055 0.002 2 700 81 81 ARG CA C 53.914 0.059 1 701 81 81 ARG CB C 31.999 0 1 702 81 81 ARG CD C 43.17 0.026 1 703 81 81 ARG N N 119.074 0.056 1 704 82 82 HIS H H 8.122 0.007 1 705 82 82 HIS HA H 5.589 0.004 1 706 82 82 HIS HB2 H 2.833 0.007 2 707 82 82 HIS HB3 H 2.695 0.005 2 708 82 82 HIS HD2 H 7.924 0.019 1 709 82 82 HIS HE1 H 7.272 0 1 710 82 82 HIS CA C 56.106 0.057 1 711 82 82 HIS CB C 32.448 0.114 1 712 82 82 HIS CD2 C 120.292 0 1 713 82 82 HIS N N 118.075 0.059 1 714 82 82 HIS ND1 N 225.025 0.002 1 715 82 82 HIS NE2 N 170.459 0.013 1 716 83 83 TRP H H 9.063 0.003 1 717 83 83 TRP HA H 5.792 0.009 1 718 83 83 TRP HB2 H 3.476 0.014 2 719 83 83 TRP HB3 H 2.661 0.015 2 720 83 83 TRP HD1 H 7.036 0.01 1 721 83 83 TRP HE1 H 9.695 0.008 1 722 83 83 TRP HE3 H 6.92 0.034 4 723 83 83 TRP HZ3 H 7.149 0.01 4 724 83 83 TRP C C 178.889 0.056 1 725 83 83 TRP CA C 56.171 0.049 1 726 83 83 TRP CB C 32.977 0.069 1 727 83 83 TRP CD1 C 113.406 0.053 1 728 83 83 TRP N N 117.114 0.079 1 729 83 83 TRP NE1 N 128.949 0.033 1 730 84 84 HIS H H 9.25 0.008 1 731 84 84 HIS HA H 4.956 0.005 1 732 84 84 HIS HB2 H 3.82 0.018 2 733 84 84 HIS HB3 H 3.713 0.009 2 734 84 84 HIS HD2 H 7.023 0 1 735 84 84 HIS HE1 H 7.94 0 1 736 84 84 HIS C C 179.242 0 1 737 84 84 HIS CA C 58.902 0.05 1 738 84 84 HIS CB C 32.08 0.07 1 739 84 84 HIS N N 121.072 0.068 1 740 84 84 HIS ND1 N 213.397 0.007 1 741 84 84 HIS NE2 N 179.298 0.005 1 742 85 85 SER H H 9.058 0 1 743 85 85 SER HA H 4.324 0.003 1 744 85 85 SER HB2 H 4.078 0.003 2 745 85 85 SER HB3 H 3.95 0.002 2 746 85 85 SER CA C 61.881 0.021 1 747 85 85 SER CB C 62.292 0.023 1 748 85 85 SER N N 116.928 0 1 749 86 86 LYS HA H 4.268 0.005 1 750 86 86 LYS HB2 H 1.909 0.008 2 751 86 86 LYS HB3 H 1.856 0.005 2 752 86 86 LYS HD2 H 1.592 0.003 2 753 86 86 LYS HE2 H 2.772 0.004 2 754 86 86 LYS HE3 H 2.656 0.002 2 755 86 86 LYS HG2 H 1.662 0.006 2 756 86 86 LYS HG3 H 1.419 0.007 2 757 86 86 LYS C C 176.771 0 1 758 86 86 LYS CA C 57.532 0.055 1 759 86 86 LYS CB C 31.902 0.036 1 760 86 86 LYS CD C 29.268 0.12 1 761 86 86 LYS CE C 42.156 0.055 1 762 86 86 LYS CG C 25.276 0.075 1 763 87 87 CYS H H 7.545 0.004 1 764 87 87 CYS HA H 4.39 0.016 1 765 87 87 CYS HB2 H 3.436 0.012 2 766 87 87 CYS HB3 H 3.286 0.014 2 767 87 87 CYS C C 174.577 0.024 1 768 87 87 CYS CA C 61.339 0.074 1 769 87 87 CYS CB C 32.601 0.081 1 770 87 87 CYS N N 116.847 0.104 1 771 88 88 LEU H H 7.037 0.011 1 772 88 88 LEU HA H 3.976 0.01 1 773 88 88 LEU HB2 H 1.733 0.006 2 774 88 88 LEU HB3 H 0.507 0.007 2 775 88 88 LEU HD1 H -0.754 0.005 2 776 88 88 LEU HD2 H 0.865 0.011 2 777 88 88 LEU HG H 0.101 0.003 1 778 88 88 LEU C C 172.339 0.004 1 779 88 88 LEU CA C 54.039 0.075 1 780 88 88 LEU CB C 39.117 0.06 1 781 88 88 LEU CD1 C 20.564 0.034 2 782 88 88 LEU CD2 C 26.864 0.09 2 783 88 88 LEU CG C 27.068 0.079 1 784 88 88 LEU N N 124.086 0.088 1 785 89 89 LYS H H 7.261 0.014 1 786 89 89 LYS HA H 4.985 0.006 1 787 89 89 LYS HB2 H 1.291 0.02 2 788 89 89 LYS HB3 H 1.206 0.008 2 789 89 89 LYS HD3 H 1.596 0.012 2 790 89 89 LYS HE2 H 2.928 0.004 2 791 89 89 LYS HG2 H 1.036 0.022 1 792 89 89 LYS HG3 H 1.036 0.022 1 793 89 89 LYS C C 174.164 0.042 1 794 89 89 LYS CA C 52.933 0.049 1 795 89 89 LYS CB C 36.319 0.082 1 796 89 89 LYS CD C 29.593 0.026 1 797 89 89 LYS CE C 41.955 0.024 1 798 89 89 LYS CG C 23.374 0.017 1 799 89 89 LYS N N 122.52 0.079 1 800 90 90 CYS H H 8.072 0.004 1 801 90 90 CYS HA H 4.001 0.009 1 802 90 90 CYS HB2 H 3.525 0.014 2 803 90 90 CYS HB3 H 2.944 0.015 2 804 90 90 CYS C C 177.357 0.062 1 805 90 90 CYS CA C 59.856 0.095 1 806 90 90 CYS CB C 31.842 0.047 1 807 90 90 CYS N N 121.661 0.059 1 808 91 91 SER H H 9.14 0.008 1 809 91 91 SER HA H 4.159 0.004 1 810 91 91 SER HB2 H 3.7 0.005 2 811 91 91 SER HB3 H 3.918 0.005 2 812 91 91 SER C C 173.709 0.079 1 813 91 91 SER CA C 62.125 0.094 1 814 91 91 SER CB C 64.027 0.093 1 815 91 91 SER N N 126.353 0.068 1 816 92 92 ASP H H 8.857 0.01 1 817 92 92 ASP HA H 4.957 0.009 1 818 92 92 ASP HB2 H 2.545 0.015 2 819 92 92 ASP HB3 H 2.641 0.006 2 820 92 92 ASP C C 176.314 0.041 1 821 92 92 ASP CA C 56.045 0.041 1 822 92 92 ASP CB C 42.494 0.052 1 823 92 92 ASP N N 121.303 0.097 1 824 93 93 CYS H H 7.999 0.006 1 825 93 93 CYS HA H 4.764 0.004 1 826 93 93 CYS HB2 H 3.111 0.004 2 827 93 93 CYS HB3 H 3.188 0.009 2 828 93 93 CYS C C 176.512 0.057 1 829 93 93 CYS CA C 59.22 0.047 1 830 93 93 CYS CB C 30.186 0.05 1 831 93 93 CYS N N 118.128 0.102 1 832 94 94 HIS H H 7.671 0.01 1 833 94 94 HIS HA H 4.489 0.011 1 834 94 94 HIS HB2 H 3.366 0.006 2 835 94 94 HIS HB3 H 3.604 0.014 2 836 94 94 HIS HD2 H 7.059 0.035 1 837 94 94 HIS HE1 H 7.982 0 1 838 94 94 HIS C C 173.727 0.089 1 839 94 94 HIS CA C 56.906 0.096 1 840 94 94 HIS CB C 27.359 0.045 1 841 94 94 HIS CD2 C 118.855 0.029 1 842 94 94 HIS N N 115.8 0.062 1 843 94 94 HIS ND1 N 214.501 0.003 1 844 94 94 HIS NE2 N 173.724 0.073 1 845 95 95 VAL H H 8.378 0.004 1 846 95 95 VAL HA H 4.561 0.007 1 847 95 95 VAL HB H 2.43 0.006 1 848 95 95 VAL HG1 H 1.034 0.006 2 849 95 95 VAL HG2 H 1.177 0.007 2 850 95 95 VAL C C 177.005 0 1 851 95 95 VAL CA C 60.909 0.132 1 852 95 95 VAL CB C 32.809 0.135 1 853 95 95 VAL CG1 C 21.096 0.078 2 854 95 95 VAL CG2 C 22.093 0.078 2 855 95 95 VAL N N 124.139 0.068 1 856 96 96 PRO HA H 4.54 0.014 1 857 96 96 PRO HB2 H 2.4 0.01 2 858 96 96 PRO HB3 H 1.856 0.004 2 859 96 96 PRO HD2 H 3.697 0.004 2 860 96 96 PRO HD3 H 4.102 0.005 2 861 96 96 PRO HG2 H 2.138 0.003 2 862 96 96 PRO HG3 H 1.867 0.006 2 863 96 96 PRO C C 176.803 0.025 1 864 96 96 PRO CA C 63.213 0.07 1 865 96 96 PRO CB C 31.955 0.082 1 866 96 96 PRO CD C 51.809 0.032 1 867 96 96 PRO CG C 28.234 0.037 1 868 97 97 LEU H H 8.237 0.006 1 869 97 97 LEU HA H 4.409 0.004 1 870 97 97 LEU HB2 H 1.199 0.012 2 871 97 97 LEU HB3 H 0.95 0.006 2 872 97 97 LEU HD1 H 1.632 0.014 2 873 97 97 LEU HD2 H 0.355 0.007 2 874 97 97 LEU HG H 0.844 0.013 1 875 97 97 LEU C C 174.695 0.014 1 876 97 97 LEU CA C 54.162 0.059 1 877 97 97 LEU CB C 43.338 0.113 1 878 97 97 LEU CD1 C 26.178 0.088 2 879 97 97 LEU CD2 C 26.285 0.039 2 880 97 97 LEU CG C 23.39 0.038 1 881 97 97 LEU N N 125.774 0.095 1 882 98 98 ALA H H 7.917 0.008 1 883 98 98 ALA HA H 4.421 0.006 1 884 98 98 ALA HB H 1.35 0.005 1 885 98 98 ALA C C 176.888 0.077 1 886 98 98 ALA CA C 51.551 0.093 1 887 98 98 ALA CB C 21.814 0.088 1 888 98 98 ALA N N 121.856 0.108 1 889 99 99 GLU H H 8.565 0.004 1 890 99 99 GLU HA H 4.147 0.005 1 891 99 99 GLU HB2 H 2.302 0.011 2 892 99 99 GLU HB3 H 2.187 0.008 2 893 99 99 GLU HG2 H 2.269 0.004 2 894 99 99 GLU HG3 H 2.184 0.006 2 895 99 99 GLU C C 175.895 0.018 1 896 99 99 GLU CA C 60.65 0.061 1 897 99 99 GLU CB C 30.656 0.066 1 898 99 99 GLU CG C 36.739 0.045 1 899 99 99 GLU N N 116.142 0.015 1 900 100 100 ARG H H 8.815 0.006 1 901 100 100 ARG HA H 5.09 0.017 1 902 100 100 ARG HB2 H 1.559 0.011 2 903 100 100 ARG HB3 H 1.806 0.007 2 904 100 100 ARG HD3 H 3.133 0.008 2 905 100 100 ARG HG2 H 1.519 0.01 2 906 100 100 ARG HG3 H 1.446 0.02 2 907 100 100 ARG C C 173.93 0.06 1 908 100 100 ARG CA C 54.776 0.137 1 909 100 100 ARG CB C 33.354 0.101 1 910 100 100 ARG CD C 43.262 0.057 1 911 100 100 ARG CG C 26.339 0.083 1 912 100 100 ARG N N 119.661 0.065 1 913 101 101 CYS H H 8.845 0.007 1 914 101 101 CYS HA H 4.873 0.006 1 915 101 101 CYS HB2 H 2.727 0.01 2 916 101 101 CYS HB3 H 2.767 0.013 2 917 101 101 CYS C C 169.856 0 1 918 101 101 CYS CA C 55.351 0.091 1 919 101 101 CYS CB C 32.47 0.079 1 920 101 101 CYS N N 115.365 0.058 1 921 102 102 PHE H H 8.589 0.005 1 922 102 102 PHE HA H 4.914 0.009 1 923 102 102 PHE HB2 H 2.246 0.011 2 924 102 102 PHE HB3 H 1.701 0.009 2 925 102 102 PHE HD1 H 6.377 0.013 1 926 102 102 PHE HD2 H 6.377 0.013 1 927 102 102 PHE HE1 H 7.07 0.004 1 928 102 102 PHE HE2 H 7.07 0.004 1 929 102 102 PHE HZ H 7.236 0.006 1 930 102 102 PHE C C 175.223 0.023 1 931 102 102 PHE CA C 56.496 0.075 1 932 102 102 PHE CB C 42.354 0.072 1 933 102 102 PHE CD1 C 130.846 0.028 1 934 102 102 PHE CD2 C 130.846 0.028 1 935 102 102 PHE CE1 C 130.26 0.027 1 936 102 102 PHE CE2 C 130.26 0.027 1 937 102 102 PHE CZ C 129.409 0 1 938 102 102 PHE N N 117.585 0.093 1 939 103 103 SER H H 8.662 0.006 1 940 103 103 SER HA H 5.356 0.007 1 941 103 103 SER HB2 H 3.708 0.005 2 942 103 103 SER HB3 H 3.449 0.007 2 943 103 103 SER C C 173.787 0.12 1 944 103 103 SER CA C 56.754 0.064 1 945 103 103 SER CB C 66.219 0.062 1 946 103 103 SER N N 115.388 0.057 1 947 104 104 ARG H H 8.166 0.012 1 948 104 104 ARG HA H 4.46 0.005 1 949 104 104 ARG HB2 H 2.085 0.009 2 950 104 104 ARG HB3 H 1.995 0.005 2 951 104 104 ARG HD2 H 2.534 0.006 2 952 104 104 ARG HD3 H 2.462 0.004 2 953 104 104 ARG HE H 7.503 0.001 1 954 104 104 ARG HH11 H 7.763 0.006 2 955 104 104 ARG HH21 H 7.077 0.001 2 956 104 104 ARG C C 176.398 0 1 957 104 104 ARG CA C 55.718 0.084 1 958 104 104 ARG CB C 32.648 0.145 1 959 104 104 ARG N N 124.04 0.172 1 960 104 104 ARG NE N 112.449 0.035 1 961 104 104 ARG NH1 N 112.431 0.048 1 962 104 104 ARG NH2 N 112.563 0.025 1 963 105 105 GLY H H 8.361 0.006 1 964 105 105 GLY CA C 45.397 0.032 1 965 105 105 GLY N N 110.188 0.071 1 966 106 106 GLU H H 8.232 0 1 967 106 106 GLU HA H 4.357 0.006 1 968 106 106 GLU HB2 H 2.352 0.004 2 969 106 106 GLU HB3 H 2.096 0.013 2 970 106 106 GLU HG2 H 2.33 0.004 2 971 106 106 GLU HG3 H 2.285 0.002 2 972 106 106 GLU CA C 56.842 0.099 1 973 106 106 GLU CB C 29.43 0.076 1 974 106 106 GLU CG C 36.547 0.056 1 975 106 106 GLU N N 120.603 0 1 976 107 107 SER H H 7.806 0.014 1 977 107 107 SER HA H 4.774 0.008 1 978 107 107 SER HB2 H 3.632 0.01 2 979 107 107 SER HB3 H 3.895 0.005 2 980 107 107 SER C C 172.465 0.015 1 981 107 107 SER CA C 58.586 0.121 1 982 107 107 SER CB C 65.933 0.056 1 983 107 107 SER N N 115.809 0.113 1 984 108 108 VAL H H 7.953 0.004 1 985 108 108 VAL HA H 4.876 0.005 1 986 108 108 VAL HB H 1.697 0.008 1 987 108 108 VAL HG1 H 0.611 0.003 2 988 108 108 VAL HG2 H 0.604 0.002 2 989 108 108 VAL C C 174.344 0.019 1 990 108 108 VAL CA C 60.147 0.072 1 991 108 108 VAL CB C 34.497 0.134 1 992 108 108 VAL CG1 C 20.039 0.033 2 993 108 108 VAL CG2 C 22.455 0.112 2 994 108 108 VAL N N 118.951 0.07 1 995 109 109 TYR H H 9.078 0.005 1 996 109 109 TYR HA H 6.075 0.007 1 997 109 109 TYR HB2 H 3.651 0.011 2 998 109 109 TYR HB3 H 2.744 0.014 2 999 109 109 TYR HD1 H 7.146 0.009 1 1000 109 109 TYR HD2 H 7.146 0.009 1 1001 109 109 TYR HE1 H 6.903 0.005 1 1002 109 109 TYR HE2 H 6.903 0.005 1 1003 109 109 TYR C C 176.273 0 1 1004 109 109 TYR CA C 57.141 0.067 1 1005 109 109 TYR CB C 45.11 0.098 1 1006 109 109 TYR CD1 C 133.306 0.028 1 1007 109 109 TYR CD2 C 133.306 0.028 1 1008 109 109 TYR CE1 C 118.456 0.024 1 1009 109 109 TYR CE2 C 118.456 0.024 1 1010 109 109 TYR N N 120.403 0.093 1 1011 110 110 CYS H H 9.456 0.005 1 1012 110 110 CYS HA H 5.013 0.011 1 1013 110 110 CYS HB2 H 3.559 0.01 2 1014 110 110 CYS HB3 H 2.968 0.01 2 1015 110 110 CYS C C 174.95 0.015 1 1016 110 110 CYS CA C 57.107 0.145 1 1017 110 110 CYS CB C 30.594 0.07 1 1018 110 110 CYS N N 119.306 0.079 1 1019 111 111 LYS H H 8.731 0.009 1 1020 111 111 LYS HA H 3.516 0.008 1 1021 111 111 LYS HB2 H 1.958 0.012 2 1022 111 111 LYS HD3 H 1.808 0.004 2 1023 111 111 LYS HG2 H 1.464 0.005 2 1024 111 111 LYS HG3 H 1.297 0.01 2 1025 111 111 LYS C C 177.375 0.063 1 1026 111 111 LYS CA C 60.681 0.065 1 1027 111 111 LYS CB C 32.868 0.092 1 1028 111 111 LYS CD C 29.703 0.033 1 1029 111 111 LYS CG C 24.84 0.061 1 1030 111 111 LYS N N 120.974 0.079 1 1031 112 112 ASP H H 8.104 0.008 1 1032 112 112 ASP HA H 4.434 0.014 1 1033 112 112 ASP HB2 H 2.744 0.012 2 1034 112 112 ASP HB3 H 2.626 0.004 2 1035 112 112 ASP C C 179.363 0.041 1 1036 112 112 ASP CA C 58.251 0.103 1 1037 112 112 ASP CB C 41.111 0.064 1 1038 112 112 ASP N N 117.339 0.063 1 1039 113 113 ASP H H 8.881 0.004 1 1040 113 113 ASP HA H 4.731 0.009 1 1041 113 113 ASP HB3 H 3.235 0.003 2 1042 113 113 ASP C C 177.026 0.098 1 1043 113 113 ASP CA C 58.694 0.071 1 1044 113 113 ASP CB C 40.924 0.087 1 1045 113 113 ASP N N 120.767 0.095 1 1046 114 114 PHE H H 8.802 0.006 1 1047 114 114 PHE HA H 3.575 0.012 1 1048 114 114 PHE HB2 H 2.861 0.012 2 1049 114 114 PHE HB3 H 2.499 0.008 2 1050 114 114 PHE HD1 H 6.587 0.005 1 1051 114 114 PHE HD2 H 6.587 0.005 1 1052 114 114 PHE HE1 H 7.075 0.009 1 1053 114 114 PHE HE2 H 7.075 0.009 1 1054 114 114 PHE HZ H 5.979 0.009 1 1055 114 114 PHE C C 177.174 0.037 1 1056 114 114 PHE CA C 62.112 0.106 1 1057 114 114 PHE CB C 39.207 0.048 1 1058 114 114 PHE CD1 C 131.084 0.01 1 1059 114 114 PHE CD2 C 131.084 0.01 1 1060 114 114 PHE CE1 C 129.974 0.012 1 1061 114 114 PHE CE2 C 129.974 0.012 1 1062 114 114 PHE N N 121.568 0.102 1 1063 115 115 PHE H H 7.949 0.007 1 1064 115 115 PHE HA H 3.821 0.007 1 1065 115 115 PHE HB2 H 2.951 0.006 2 1066 115 115 PHE HB3 H 2.739 0.009 2 1067 115 115 PHE HD1 H 7.335 0.02 1 1068 115 115 PHE HD2 H 7.335 0.02 1 1069 115 115 PHE C C 178.224 0.006 1 1070 115 115 PHE CA C 62.372 0.095 1 1071 115 115 PHE CB C 38.577 0.052 1 1072 115 115 PHE CD1 C 131.615 0.023 1 1073 115 115 PHE CD2 C 131.615 0.023 1 1074 115 115 PHE N N 115.506 0.071 1 1075 116 116 LYS H H 7.841 0.006 1 1076 116 116 LYS HA H 3.991 0.006 1 1077 116 116 LYS HB2 H 1.965 0.008 2 1078 116 116 LYS HB3 H 1.888 0.01 2 1079 116 116 LYS HD2 H 1.739 0 2 1080 116 116 LYS HD3 H 1.697 0 2 1081 116 116 LYS HG2 H 1.683 0.011 2 1082 116 116 LYS HG3 H 1.375 0.006 2 1083 116 116 LYS C C 178.471 0.031 1 1084 116 116 LYS CA C 59.692 0.095 1 1085 116 116 LYS CB C 32.761 0.078 1 1086 116 116 LYS CD C 29.436 0.008 1 1087 116 116 LYS CG C 25.733 0.074 1 1088 116 116 LYS N N 120.074 0.07 1 1089 117 117 ARG H H 7.231 0.012 1 1090 117 117 ARG HA H 3.737 0.008 1 1091 117 117 ARG HB2 H 0.205 0.004 2 1092 117 117 ARG HB3 H 0.874 0.008 2 1093 117 117 ARG HD2 H 2.21 0.011 2 1094 117 117 ARG HD3 H 2.634 0.011 2 1095 117 117 ARG HG2 H 1.151 0.006 2 1096 117 117 ARG HG3 H 0.564 0.006 2 1097 117 117 ARG C C 178.447 0.025 1 1098 117 117 ARG CA C 58.361 0.096 1 1099 117 117 ARG CB C 30.757 0.08 1 1100 117 117 ARG CD C 42.683 0.063 1 1101 117 117 ARG CG C 27.608 0.155 1 1102 117 117 ARG N N 116.039 0.076 1 1103 118 118 PHE H H 7.876 0.007 1 1104 118 118 PHE HA H 4.634 0.004 1 1105 118 118 PHE HB2 H 2.951 0.018 2 1106 118 118 PHE HB3 H 1.51 0.016 2 1107 118 118 PHE HD1 H 6.584 0.008 1 1108 118 118 PHE HD2 H 6.584 0.008 1 1109 118 118 PHE HE1 H 6.799 0.006 1 1110 118 118 PHE HE2 H 6.799 0.006 1 1111 118 118 PHE C C 173.864 0.046 1 1112 118 118 PHE CA C 57.754 0.098 1 1113 118 118 PHE CB C 39.555 0.117 1 1114 118 118 PHE CD1 C 132.768 0.038 1 1115 118 118 PHE CD2 C 132.768 0.038 1 1116 118 118 PHE CE1 C 130.424 0.013 1 1117 118 118 PHE CE2 C 130.424 0.013 1 1118 118 118 PHE N N 114.502 0.093 1 1119 119 119 GLY H H 8.01 0.006 1 1120 119 119 GLY HA2 H 4.158 0.009 2 1121 119 119 GLY HA3 H 3.732 0.009 2 1122 119 119 GLY C C 172.849 0.059 1 1123 119 119 GLY CA C 44.339 0.069 1 1124 119 119 GLY N N 108.231 0.074 1 1125 120 120 THR H H 8.872 0.005 1 1126 120 120 THR HA H 3.404 0.001 1 1127 120 120 THR HB H 3.92 0.004 1 1128 120 120 THR HG2 H 1.109 0.008 1 1129 120 120 THR C C 173.799 0 1 1130 120 120 THR CA C 64.625 0.105 1 1131 120 120 THR CB C 69.258 0.073 1 1132 120 120 THR CG2 C 21.998 0.03 1 1133 120 120 THR N N 119.636 0.107 1 1134 121 121 LYS H H 8.199 0.005 1 1135 121 121 LYS HA H 4.121 0.007 1 1136 121 121 LYS HB2 H 1.548 0.01 2 1137 121 121 LYS HB3 H 1.153 0.014 2 1138 121 121 LYS HD3 H 1.488 0.007 2 1139 121 121 LYS HE2 H 2.977 0.012 1 1140 121 121 LYS HE3 H 2.977 0.012 1 1141 121 121 LYS HG2 H 1.568 0.006 2 1142 121 121 LYS HG3 H 1.496 0.012 2 1143 121 121 LYS C C 175.76 0.026 1 1144 121 121 LYS CA C 55.226 0.076 1 1145 121 121 LYS CB C 33.82 0.086 1 1146 121 121 LYS CD C 28.425 0.017 1 1147 121 121 LYS CE C 42.314 0.015 1 1148 121 121 LYS CG C 24.776 0.023 1 1149 121 121 LYS N N 125.193 0.048 1 1150 122 122 CYS H H 7.936 0.008 1 1151 122 122 CYS HA H 4.252 0.009 1 1152 122 122 CYS HB2 H 3.393 0.013 2 1153 122 122 CYS HB3 H 2.306 0.013 2 1154 122 122 CYS C C 177.548 0.055 1 1155 122 122 CYS CA C 58.022 0.092 1 1156 122 122 CYS CB C 31.163 0.109 1 1157 122 122 CYS N N 123.275 0.113 1 1158 123 123 ALA H H 8.725 0.007 1 1159 123 123 ALA HA H 3.915 0.012 1 1160 123 123 ALA HB H 0.964 0.006 1 1161 123 123 ALA C C 177.231 0.017 1 1162 123 123 ALA CA C 54.37 0.088 1 1163 123 123 ALA CB C 17.929 0.063 1 1164 123 123 ALA N N 132.3 0.078 1 1165 124 124 ALA H H 8.665 0.008 1 1166 124 124 ALA HA H 4.691 0.01 1 1167 124 124 ALA HB H 1.777 0.005 1 1168 124 124 ALA C C 178.156 0.075 1 1169 124 124 ALA CA C 53.887 0.072 1 1170 124 124 ALA CB C 21.158 0.07 1 1171 124 124 ALA N N 120.456 0.093 1 1172 125 125 CYS H H 8.119 0.006 1 1173 125 125 CYS HA H 4.881 0.008 1 1174 125 125 CYS HB2 H 3.041 0.014 2 1175 125 125 CYS HB3 H 3.325 0.017 2 1176 125 125 CYS C C 175.682 0.016 1 1177 125 125 CYS CA C 59.388 0.047 1 1178 125 125 CYS CB C 30.945 0.088 1 1179 125 125 CYS N N 116.769 0.06 1 1180 126 126 GLN H H 7.863 0.005 1 1181 126 126 GLN HA H 3.97 0.011 1 1182 126 126 GLN HB3 H 2.355 0.005 2 1183 126 126 GLN HE21 H 7.08 0.004 2 1184 126 126 GLN HE22 H 6.624 0.003 2 1185 126 126 GLN HG2 H 2.244 0.012 2 1186 126 126 GLN HG3 H 2.117 0.003 2 1187 126 126 GLN CA C 57.906 0.135 1 1188 126 126 GLN CB C 25.62 0.048 1 1189 126 126 GLN CG C 33.949 0.027 1 1190 126 126 GLN N N 114.448 0.046 1 1191 126 126 GLN NE2 N 113.134 0.047 1 1192 127 127 LEU H H 8.102 0.002 1 1193 127 127 LEU HA H 4.668 0.011 1 1194 127 127 LEU HB2 H 2.092 0.009 2 1195 127 127 LEU HB3 H 1.533 0.006 2 1196 127 127 LEU HD1 H 0.977 0.005 2 1197 127 127 LEU HD2 H 0.914 0.009 2 1198 127 127 LEU HG H 1.875 0.006 1 1199 127 127 LEU C C 177.514 0 1 1200 127 127 LEU CA C 54.278 0.078 1 1201 127 127 LEU CB C 43.69 0.062 1 1202 127 127 LEU CD1 C 25.17 0.042 2 1203 127 127 LEU CD2 C 23.073 0.026 2 1204 127 127 LEU CG C 26.902 0.055 1 1205 127 127 LEU N N 120.46 0.057 1 1206 128 128 GLY H H 8.376 0.006 1 1207 128 128 GLY HA2 H 3.86 0.019 2 1208 128 128 GLY C C 173.687 0.079 1 1209 128 128 GLY CA C 44.944 0.113 1 1210 128 128 GLY N N 108.273 0.093 1 1211 129 129 ILE H H 8.047 0.005 1 1212 129 129 ILE HA H 4.369 0.009 1 1213 129 129 ILE HB H 1.564 0.006 1 1214 129 129 ILE HD1 H 0.221 0.007 1 1215 129 129 ILE HG12 H 1.564 0.004 2 1216 129 129 ILE HG13 H -0.108 0.007 2 1217 129 129 ILE HG2 H 0.763 0.007 1 1218 129 129 ILE C C 176.213 0 1 1219 129 129 ILE CA C 58.599 0.087 1 1220 129 129 ILE CB C 40.435 0.146 1 1221 129 129 ILE CD1 C 13.627 0.106 1 1222 129 129 ILE CG1 C 27.148 0.109 1 1223 129 129 ILE CG2 C 17.766 0.047 1 1224 129 129 ILE N N 123.353 0.062 1 1225 130 130 PRO HA H 4.244 0.002 1 1226 130 130 PRO HB2 H 1.667 0.003 2 1227 130 130 PRO HB3 H 1.414 0.003 2 1228 130 130 PRO HD2 H 3.727 0.009 2 1229 130 130 PRO HD3 H 3.596 0.007 2 1230 130 130 PRO HG2 H 1.608 0.011 2 1231 130 130 PRO HG3 H 1.831 0.011 2 1232 130 130 PRO CA C 62.958 0.028 1 1233 130 130 PRO CB C 32.234 0.053 1 1234 130 130 PRO CD C 50.887 0.032 1 1235 130 130 PRO CG C 27.222 0.036 1 1236 131 131 PRO HA H 4.195 0.004 1 1237 131 131 PRO HB2 H 2.023 0.014 2 1238 131 131 PRO HB3 H 1.72 0.006 2 1239 131 131 PRO HD2 H 3.949 0.007 2 1240 131 131 PRO HD3 H 3.685 0.01 2 1241 131 131 PRO C C 177.642 0 1 1242 131 131 PRO CA C 64.415 0.075 1 1243 131 131 PRO CB C 32.573 0.107 1 1244 131 131 PRO CD C 51.017 0.018 1 1245 132 132 THR H H 6.916 0.006 1 1246 132 132 THR HA H 4.093 0.009 1 1247 132 132 THR HB H 4.534 0.02 1 1248 132 132 THR HG2 H 1.191 0.003 1 1249 132 132 THR C C 173.73 0.039 1 1250 132 132 THR CA C 61.203 0.098 1 1251 132 132 THR CB C 68.795 0.078 1 1252 132 132 THR CG2 C 22.19 0.014 1 1253 132 132 THR N N 103.767 0.061 1 1254 133 133 GLN H H 7.391 0.005 1 1255 133 133 GLN HA H 4.4 0.008 1 1256 133 133 GLN HB2 H 2.09 0.005 2 1257 133 133 GLN HB3 H 1.914 0.006 2 1258 133 133 GLN HE21 H 7.533 0.005 2 1259 133 133 GLN HE22 H 6.833 0.006 2 1260 133 133 GLN HG2 H 2.568 0.007 2 1261 133 133 GLN HG3 H 2.455 0.007 2 1262 133 133 GLN C C 174.735 0.005 1 1263 133 133 GLN CA C 55.327 0.123 1 1264 133 133 GLN CB C 30.381 0.044 1 1265 133 133 GLN CG C 34.327 0.047 1 1266 133 133 GLN N N 122.328 0.054 1 1267 133 133 GLN NE2 N 113.356 0.019 1 1268 134 134 VAL H H 8.124 0.014 1 1269 134 134 VAL HA H 4.509 0.007 1 1270 134 134 VAL HB H 1.91 0.007 1 1271 134 134 VAL HG1 H 0.922 0.011 2 1272 134 134 VAL HG2 H 0.972 0.004 2 1273 134 134 VAL C C 175.344 0.003 1 1274 134 134 VAL CA C 61.989 0.069 1 1275 134 134 VAL CB C 32.277 0.131 1 1276 134 134 VAL CG1 C 22.756 0.066 2 1277 134 134 VAL CG2 C 20.525 0.091 2 1278 134 134 VAL N N 120.895 0.055 1 1279 135 135 VAL H H 9.033 0.006 1 1280 135 135 VAL HA H 4.883 0.01 1 1281 135 135 VAL HB H 2.27 0.005 1 1282 135 135 VAL HG1 H 0.546 0.006 2 1283 135 135 VAL HG2 H 0.783 0.008 2 1284 135 135 VAL C C 175.825 0.03 1 1285 135 135 VAL CA C 59.236 0.079 1 1286 135 135 VAL CB C 36.376 0.084 1 1287 135 135 VAL CG1 C 17.272 0.056 2 1288 135 135 VAL CG2 C 24.271 0.095 2 1289 135 135 VAL N N 116.561 0.038 1 1290 136 136 ARG H H 8.255 0.005 1 1291 136 136 ARG HA H 4.472 0.008 1 1292 136 136 ARG HB2 H 0.775 0.008 2 1293 136 136 ARG HB3 H 0.296 0.014 2 1294 136 136 ARG HD2 H 2.453 0.005 2 1295 136 136 ARG HD3 H 2.088 0.002 2 1296 136 136 ARG HG3 H 1.117 0.01 2 1297 136 136 ARG C C 174.815 0.009 1 1298 136 136 ARG CA C 53.739 0.091 1 1299 136 136 ARG CB C 33.418 0.086 1 1300 136 136 ARG CD C 42.997 0.016 1 1301 136 136 ARG N N 115.7 0.064 1 1302 137 137 ARG H H 7.676 0.008 1 1303 137 137 ARG HA H 5.323 0.007 1 1304 137 137 ARG HB2 H 1.541 0.008 2 1305 137 137 ARG HB3 H 1.864 0.01 2 1306 137 137 ARG HD2 H 3.076 0.007 2 1307 137 137 ARG HD3 H 3.137 0.007 2 1308 137 137 ARG HG2 H 1.485 0.006 2 1309 137 137 ARG HG3 H 1.53 0.013 2 1310 137 137 ARG C C 175.624 0.105 1 1311 137 137 ARG CA C 54.847 0.074 1 1312 137 137 ARG CB C 34.072 0.14 1 1313 137 137 ARG CD C 43.032 0.104 1 1314 137 137 ARG CG C 29.163 0.044 1 1315 137 137 ARG N N 118.944 0.062 1 1316 138 138 ALA H H 8.518 0.007 1 1317 138 138 ALA HA H 4.787 0.013 1 1318 138 138 ALA HB H 1.788 0.004 1 1319 138 138 ALA C C 175.376 0.053 1 1320 138 138 ALA CA C 52.27 0.044 1 1321 138 138 ALA CB C 21.915 0.092 1 1322 138 138 ALA N N 123.692 0.088 1 1323 139 139 GLN H H 9.139 0.003 1 1324 139 139 GLN HA H 3.752 0.006 1 1325 139 139 GLN HB2 H 2.205 0.007 1 1326 139 139 GLN HB3 H 2.205 0.007 1 1327 139 139 GLN HE21 H 7.341 0.006 2 1328 139 139 GLN HE22 H 6.86 0.006 2 1329 139 139 GLN HG2 H 2.357 0.012 2 1330 139 139 GLN HG3 H 2.394 0.005 2 1331 139 139 GLN CA C 57.986 0.111 1 1332 139 139 GLN CB C 26.593 0.079 1 1333 139 139 GLN CG C 34.374 0.036 1 1334 139 139 GLN N N 121.559 0.065 1 1335 139 139 GLN NE2 N 111.3 0.042 1 1336 140 140 ASP H H 8.052 0.013 1 1337 140 140 ASP HA H 4.71 0.015 1 1338 140 140 ASP HB2 H 2.159 0.002 2 1339 140 140 ASP HB3 H 2.648 0.001 2 1340 140 140 ASP CA C 54.88 0.063 1 1341 140 140 ASP CB C 40.597 0.011 1 1342 140 140 ASP N N 122.197 0.091 1 1343 141 141 PHE H H 8.401 0.005 1 1344 141 141 PHE HA H 4.732 0.006 1 1345 141 141 PHE HB2 H 3.506 0.011 2 1346 141 141 PHE HB3 H 2.807 0.008 2 1347 141 141 PHE HD1 H 7.439 0.008 1 1348 141 141 PHE HD2 H 7.439 0.008 1 1349 141 141 PHE C C 174.838 0.001 1 1350 141 141 PHE CA C 57.068 0.085 1 1351 141 141 PHE CB C 41.353 0.061 1 1352 141 141 PHE CD1 C 131.716 0.028 1 1353 141 141 PHE CD2 C 131.716 0.028 1 1354 141 141 PHE N N 121.022 0.058 1 1355 142 142 VAL H H 8.476 0.005 1 1356 142 142 VAL HA H 4.894 0.006 1 1357 142 142 VAL HB H 1.695 0.008 1 1358 142 142 VAL HG1 H 0.612 0 2 1359 142 142 VAL HG2 H 0.778 0.006 2 1360 142 142 VAL C C 172.887 0.001 1 1361 142 142 VAL CA C 60.278 0.133 1 1362 142 142 VAL CB C 34.752 0.052 1 1363 142 142 VAL CG2 C 21.654 0.103 2 1364 142 142 VAL N N 120.534 0.073 1 1365 143 143 TYR H H 8.525 0.009 1 1366 143 143 TYR HA H 6.106 0.007 1 1367 143 143 TYR HB2 H 3.007 0.009 2 1368 143 143 TYR HB3 H 2.536 0.012 2 1369 143 143 TYR HD1 H 6.932 0.008 1 1370 143 143 TYR HD2 H 6.932 0.008 1 1371 143 143 TYR HE1 H 6.71 0.007 1 1372 143 143 TYR HE2 H 6.71 0.007 1 1373 143 143 TYR C C 177.521 0.009 1 1374 143 143 TYR CA C 55.489 0.055 1 1375 143 143 TYR CB C 43.326 0.031 1 1376 143 143 TYR CD1 C 133.612 0.027 1 1377 143 143 TYR CD2 C 133.612 0.027 1 1378 143 143 TYR CE1 C 118.395 0.037 1 1379 143 143 TYR CE2 C 118.395 0.037 1 1380 143 143 TYR N N 119.736 0.07 1 1381 144 144 HIS H H 8.522 0.005 1 1382 144 144 HIS HA H 4.617 0 1 1383 144 144 HIS HB2 H 3.315 0 2 1384 144 144 HIS HB3 H 3.056 0 2 1385 144 144 HIS HD2 H 7.038 0.018 1 1386 144 144 HIS HE1 H 7.407 0.022 1 1387 144 144 HIS C C 178.134 0.013 1 1388 144 144 HIS CA C 59.306 0.06 1 1389 144 144 HIS CB C 31.151 0.024 1 1390 144 144 HIS CD2 C 120.017 0.008 1 1391 144 144 HIS CE1 C 138.553 0.021 1 1392 144 144 HIS N N 119.699 0.058 1 1393 144 144 HIS ND1 N 236.63 0.003 1 1394 144 144 HIS NE2 N 174.016 0 1 1395 145 145 LEU H H 9.046 0.015 1 1396 145 145 LEU HA H 3.798 0.006 1 1397 145 145 LEU HB2 H 1.772 0.012 2 1398 145 145 LEU HB3 H 1.658 0.006 2 1399 145 145 LEU HD1 H 0.804 0.006 2 1400 145 145 LEU HD2 H 0.884 0.005 2 1401 145 145 LEU HG H 1.749 0 1 1402 145 145 LEU CA C 59.786 0.075 1 1403 145 145 LEU CB C 41.215 0.078 1 1404 145 145 LEU CD1 C 23.933 0.053 2 1405 145 145 LEU CD2 C 24.706 0.137 2 1406 145 145 LEU CG C 27.642 0.034 1 1407 145 145 LEU N N 122.698 0.114 1 1408 146 146 HIS H H 7.846 0.009 1 1409 146 146 HIS HA H 4.477 0.003 1 1410 146 146 HIS HB2 H 3.252 0.004 2 1411 146 146 HIS HB3 H 3.017 0.003 2 1412 146 146 HIS C C 176.089 0.003 1 1413 146 146 HIS CA C 57.581 0.088 1 1414 146 146 HIS CB C 29.453 0.064 1 1415 146 146 HIS N N 110.396 0.05 1 1416 147 147 CYS H H 6.875 0.011 1 1417 147 147 CYS HA H 4.201 0.006 1 1418 147 147 CYS HB2 H 3.331 0.013 2 1419 147 147 CYS HB3 H 2.969 0.017 2 1420 147 147 CYS C C 174.034 0.054 1 1421 147 147 CYS CA C 60.667 0.123 1 1422 147 147 CYS CB C 31.028 0.081 1 1423 147 147 CYS N N 120.009 0.068 1 1424 148 148 PHE H H 7.292 0.008 1 1425 148 148 PHE HA H 3.792 0.007 1 1426 148 148 PHE HB2 H 2.331 0.012 2 1427 148 148 PHE HB3 H 3.55 0.008 2 1428 148 148 PHE HD1 H 6.534 0.008 1 1429 148 148 PHE HD2 H 6.534 0.008 1 1430 148 148 PHE HE1 H 6.489 0.011 1 1431 148 148 PHE HE2 H 6.489 0.011 1 1432 148 148 PHE HZ H 6.241 0.004 1 1433 148 148 PHE C C 171.459 0.054 1 1434 148 148 PHE CA C 57.315 0.094 1 1435 148 148 PHE CB C 36.367 0.044 1 1436 148 148 PHE CD1 C 132.724 0.03 1 1437 148 148 PHE CD2 C 132.724 0.03 1 1438 148 148 PHE CE1 C 130.981 0.016 1 1439 148 148 PHE CE2 C 130.981 0.016 1 1440 148 148 PHE CZ C 128.643 0.026 1 1441 148 148 PHE N N 124.826 0.045 1 1442 149 149 ALA H H 6.864 0.006 1 1443 149 149 ALA HA H 4.796 0.007 1 1444 149 149 ALA HB H 0.82 0.006 1 1445 149 149 ALA C C 174.625 0.02 1 1446 149 149 ALA CA C 49.75 0.038 1 1447 149 149 ALA CB C 22.088 0.079 1 1448 149 149 ALA N N 125.94 0.048 1 1449 150 150 CYS H H 7.773 0.008 1 1450 150 150 CYS HA H 4.133 0.009 1 1451 150 150 CYS HB2 H 2.639 0.006 2 1452 150 150 CYS HB3 H 3.461 0.008 2 1453 150 150 CYS C C 178.143 0.022 1 1454 150 150 CYS CA C 58.51 0.07 1 1455 150 150 CYS CB C 31.713 0.129 1 1456 150 150 CYS N N 121.638 0.08 1 1457 151 151 VAL H H 9.253 0.008 1 1458 151 151 VAL HA H 4.132 0.007 1 1459 151 151 VAL HB H 2.517 0.01 1 1460 151 151 VAL HG1 H 1.078 0.004 2 1461 151 151 VAL HG2 H 1.224 0.011 2 1462 151 151 VAL C C 176.002 0.006 1 1463 151 151 VAL CA C 64.202 0.081 1 1464 151 151 VAL CB C 31.703 0.132 1 1465 151 151 VAL CG1 C 20.131 0.046 2 1466 151 151 VAL N N 126.859 0.066 1 1467 152 152 VAL H H 9.227 0.004 1 1468 152 152 VAL HA H 3.98 0.007 1 1469 152 152 VAL HB H 2.18 0.007 1 1470 152 152 VAL HG1 H 0.842 0.005 2 1471 152 152 VAL HG2 H 1.021 0.011 2 1472 152 152 VAL C C 176.605 0.056 1 1473 152 152 VAL CA C 65.588 0.063 1 1474 152 152 VAL CB C 32.314 0.099 1 1475 152 152 VAL CG1 C 20.89 0.126 2 1476 152 152 VAL CG2 C 22.069 0.103 2 1477 152 152 VAL N N 125.4 0.062 1 1478 153 153 CYS H H 8.135 0.005 1 1479 153 153 CYS HA H 4.737 0.012 1 1480 153 153 CYS HB2 H 3.46 0.009 2 1481 153 153 CYS HB3 H 3.135 0.014 2 1482 153 153 CYS C C 176.65 0.087 1 1483 153 153 CYS CA C 59.325 0.085 1 1484 153 153 CYS CB C 29.876 0.163 1 1485 153 153 CYS N N 118.231 0.092 1 1486 154 154 LYS H H 7.55 0.007 1 1487 154 154 LYS HA H 4.184 0.006 1 1488 154 154 LYS HB2 H 2.239 0.005 2 1489 154 154 LYS HB3 H 1.982 0.01 2 1490 154 154 LYS HD3 H 1.56 0.008 2 1491 154 154 LYS HE2 H 2.941 0.004 2 1492 154 154 LYS HE3 H 2.997 0.006 2 1493 154 154 LYS HG2 H 1.353 0.008 2 1494 154 154 LYS HG3 H 1.213 0.008 2 1495 154 154 LYS C C 175.331 0.09 1 1496 154 154 LYS CA C 57.297 0.119 1 1497 154 154 LYS CB C 28.712 0.067 1 1498 154 154 LYS CD C 28.298 0.024 1 1499 154 154 LYS CE C 42.396 0.035 1 1500 154 154 LYS CG C 24.97 0.04 1 1501 154 154 LYS N N 116.065 0.096 1 1502 155 155 ARG H H 8.235 0.007 1 1503 155 155 ARG HA H 4.218 0.009 1 1504 155 155 ARG HB2 H 1.772 0.014 2 1505 155 155 ARG HB3 H 1.915 0.015 2 1506 155 155 ARG HD2 H 3.203 0.015 2 1507 155 155 ARG HD3 H 3.351 0.005 2 1508 155 155 ARG HG2 H 1.587 0.011 2 1509 155 155 ARG HG3 H 1.644 0.008 2 1510 155 155 ARG C C 176.041 0.062 1 1511 155 155 ARG CA C 57.254 0.126 1 1512 155 155 ARG CB C 31.863 0.091 1 1513 155 155 ARG CD C 43.611 0.08 1 1514 155 155 ARG CG C 27.786 0.028 1 1515 155 155 ARG N N 122.765 0.079 1 1516 156 156 GLN H H 8.561 0.003 1 1517 156 156 GLN HA H 4.079 0.007 1 1518 156 156 GLN HB2 H 2.081 0.007 2 1519 156 156 GLN HB3 H 1.981 0.006 2 1520 156 156 GLN HE21 H 7.39 0.01 2 1521 156 156 GLN HE22 H 6.817 0.008 2 1522 156 156 GLN HG2 H 2.443 0.004 2 1523 156 156 GLN HG3 H 2.301 0.004 2 1524 156 156 GLN C C 175.891 0.109 1 1525 156 156 GLN CA C 56.642 0.064 1 1526 156 156 GLN CB C 28.873 0.061 1 1527 156 156 GLN CG C 34.671 0.029 1 1528 156 156 GLN N N 125.449 0.062 1 1529 156 156 GLN NE2 N 112.611 0.068 1 1530 157 157 LEU H H 8.382 0.005 1 1531 157 157 LEU HA H 4.325 0.012 1 1532 157 157 LEU HB2 H 1.62 0.018 2 1533 157 157 LEU HB3 H 1.25 0.01 2 1534 157 157 LEU HD1 H 0.703 0.006 2 1535 157 157 LEU HD2 H 1.361 0.008 2 1536 157 157 LEU HG H -0.07 0.004 1 1537 157 157 LEU C C 174.848 0.069 1 1538 157 157 LEU CA C 55.267 0.062 1 1539 157 157 LEU CB C 42.023 0.112 1 1540 157 157 LEU CD1 C 23.313 0.043 2 1541 157 157 LEU CD2 C 27.459 0.034 2 1542 157 157 LEU CG C 25.428 0.099 1 1543 157 157 LEU N N 128.895 0.05 1 1544 158 158 ALA H H 8.983 0.005 1 1545 158 158 ALA HA H 4.624 0.013 1 1546 158 158 ALA HB H 1.397 0.006 1 1547 158 158 ALA C C 176.574 0.056 1 1548 158 158 ALA CA C 49.777 0.074 1 1549 158 158 ALA CB C 22.184 0.076 1 1550 158 158 ALA N N 126.066 0.084 1 1551 159 159 THR H H 8.177 0.022 1 1552 159 159 THR HA H 3.408 0.01 1 1553 159 159 THR HB H 3.98 0.008 1 1554 159 159 THR HG2 H 1.178 0.007 1 1555 159 159 THR C C 175.355 0 1 1556 159 159 THR CA C 64.822 0.097 1 1557 159 159 THR CB C 69.072 0.161 1 1558 159 159 THR CG2 C 22.76 0.037 1 1559 159 159 THR N N 115.721 0.097 1 1560 160 160 GLY H H 9.158 0.006 1 1561 160 160 GLY HA2 H 4.478 0.016 2 1562 160 160 GLY HA3 H 3.523 0.003 2 1563 160 160 GLY C C 174.258 0 1 1564 160 160 GLY CA C 45.13 0.048 1 1565 160 160 GLY N N 116.398 0.047 1 1566 161 161 ASP H H 8.376 0.006 1 1567 161 161 ASP HA H 4.72 0.007 1 1568 161 161 ASP HB2 H 3.102 0.007 2 1569 161 161 ASP HB3 H 2.685 0.009 2 1570 161 161 ASP CA C 55.381 0.131 1 1571 161 161 ASP CB C 41.675 0.047 1 1572 161 161 ASP N N 121.68 0.066 1 1573 162 162 GLU H H 8.343 0.004 1 1574 162 162 GLU HA H 5.48 0.005 1 1575 162 162 GLU HB2 H 1.942 0.016 2 1576 162 162 GLU HB3 H 1.769 0.009 2 1577 162 162 GLU HG2 H 2.402 0.004 2 1578 162 162 GLU HG3 H 2.072 0.013 2 1579 162 162 GLU C C 177.003 0.072 1 1580 162 162 GLU CA C 55.109 0.075 1 1581 162 162 GLU CB C 32.346 0.071 1 1582 162 162 GLU CG C 37.624 0.038 1 1583 162 162 GLU N N 118.598 0.047 1 1584 163 163 PHE H H 9.178 0.008 1 1585 163 163 PHE HA H 4.941 0.013 1 1586 163 163 PHE HB2 H 2.716 0.01 2 1587 163 163 PHE HB3 H 2.672 0.015 2 1588 163 163 PHE HD1 H 6.865 0.005 1 1589 163 163 PHE HD2 H 6.865 0.005 1 1590 163 163 PHE HE1 H 6.845 0.008 1 1591 163 163 PHE HE2 H 6.845 0.008 1 1592 163 163 PHE HZ H 7.343 0.006 1 1593 163 163 PHE C C 169.388 0.11 1 1594 163 163 PHE CA C 55.904 0.12 1 1595 163 163 PHE CB C 42.294 0.094 1 1596 163 163 PHE CD1 C 133.04 0.048 1 1597 163 163 PHE CD2 C 133.04 0.048 1 1598 163 163 PHE CE1 C 130.972 0.034 1 1599 163 163 PHE CE2 C 130.972 0.034 1 1600 163 163 PHE CZ C 129.778 0.01 1 1601 163 163 PHE N N 122.158 0.073 1 1602 164 164 TYR H H 9.292 0.008 1 1603 164 164 TYR HA H 4.402 0.011 1 1604 164 164 TYR HB2 H 2.408 0.005 2 1605 164 164 TYR HB3 H 2.28 0.009 2 1606 164 164 TYR HD1 H 6.56 0.008 1 1607 164 164 TYR HD2 H 6.56 0.008 1 1608 164 164 TYR HE1 H 6.463 0.007 1 1609 164 164 TYR HE2 H 6.463 0.007 1 1610 164 164 TYR C C 174.053 0.044 1 1611 164 164 TYR CA C 56.561 0.083 1 1612 164 164 TYR CB C 41.775 0.065 1 1613 164 164 TYR CD1 C 132.676 0.025 1 1614 164 164 TYR CD2 C 132.676 0.025 1 1615 164 164 TYR CE1 C 117.417 0.035 1 1616 164 164 TYR CE2 C 117.417 0.035 1 1617 164 164 TYR N N 116.477 0.051 1 1618 165 165 LEU H H 8.376 0.006 1 1619 165 165 LEU HA H 4.953 0.008 1 1620 165 165 LEU HB2 H 1.825 0.008 2 1621 165 165 LEU HB3 H 1.375 0.008 2 1622 165 165 LEU HD1 H 1.026 0.006 2 1623 165 165 LEU HD2 H 1.033 0.008 2 1624 165 165 LEU HG H 1.667 0.008 1 1625 165 165 LEU C C 176.718 0.081 1 1626 165 165 LEU CA C 53.458 0.057 1 1627 165 165 LEU CB C 44.921 0.097 1 1628 165 165 LEU CD1 C 26.313 0.1 2 1629 165 165 LEU CD2 C 24.998 0.026 2 1630 165 165 LEU CG C 27.346 0.029 1 1631 165 165 LEU N N 124.121 0.045 1 1632 166 166 MET H H 8.993 0.004 1 1633 166 166 MET HA H 4.764 0.008 1 1634 166 166 MET HB2 H 2.616 0 2 1635 166 166 MET HB3 H 2.251 0.016 2 1636 166 166 MET HE H 1.977 0.003 1 1637 166 166 MET HG2 H 2.591 0.003 2 1638 166 166 MET HG3 H 2.466 0.006 2 1639 166 166 MET C C 177.92 0.071 1 1640 166 166 MET CA C 54.097 0.093 1 1641 166 166 MET CB C 33.667 0.103 1 1642 166 166 MET CE C 18.066 0.028 1 1643 166 166 MET CG C 33.152 0.043 1 1644 166 166 MET N N 124.197 0.104 1 1645 167 167 GLU H H 8.963 0.008 1 1646 167 167 GLU HA H 4.159 0.009 1 1647 167 167 GLU HB2 H 2.146 0.019 1 1648 167 167 GLU HB3 H 2.146 0.019 1 1649 167 167 GLU HG2 H 2.381 0.009 1 1650 167 167 GLU HG3 H 2.381 0.009 1 1651 167 167 GLU C C 176.308 0.069 1 1652 167 167 GLU CA C 58.969 0.068 1 1653 167 167 GLU CB C 29.35 0.118 1 1654 167 167 GLU CG C 36.441 0.003 1 1655 167 167 GLU N N 120.459 0.101 1 1656 168 168 ASP H H 7.963 0.009 1 1657 168 168 ASP HA H 4.533 0.018 1 1658 168 168 ASP HB2 H 3.053 0.003 2 1659 168 168 ASP HB3 H 2.626 0.013 2 1660 168 168 ASP C C 176.952 0.112 1 1661 168 168 ASP CA C 53.598 0.054 1 1662 168 168 ASP CB C 39.99 0.067 1 1663 168 168 ASP N N 116.435 0.064 1 1664 169 169 SER H H 8.049 0.005 1 1665 169 169 SER HA H 3.643 0.007 1 1666 169 169 SER HB2 H 2.981 0.009 2 1667 169 169 SER HB3 H 3.516 0.003 2 1668 169 169 SER C C 174.137 0.061 1 1669 169 169 SER CA C 61.003 0.074 1 1670 169 169 SER CB C 62.269 0.052 1 1671 169 169 SER N N 112.676 0.079 1 1672 170 170 ARG H H 7.647 0.008 1 1673 170 170 ARG HA H 4.256 0.005 1 1674 170 170 ARG HB2 H 1.554 0.006 2 1675 170 170 ARG HB3 H 1.922 0.007 2 1676 170 170 ARG HD2 H 3.247 0.002 2 1677 170 170 ARG HD3 H 3.769 0.001 2 1678 170 170 ARG C C 174.156 0 1 1679 170 170 ARG CA C 57.413 0.061 1 1680 170 170 ARG CB C 30.952 0.065 1 1681 170 170 ARG CD C 43.345 0.023 1 1682 170 170 ARG N N 122.155 0.072 1 1683 171 171 LEU H H 7.764 0.004 1 1684 171 171 LEU HA H 4.94 0.007 1 1685 171 171 LEU HB2 H 1.58 0.007 2 1686 171 171 LEU HB3 H 0.577 0.006 2 1687 171 171 LEU HD1 H -0.542 0.004 2 1688 171 171 LEU HD2 H 1.264 0.005 2 1689 171 171 LEU HG H 0.231 0.004 1 1690 171 171 LEU C C 176.016 0.074 1 1691 171 171 LEU CA C 53.585 0.097 1 1692 171 171 LEU CB C 44.053 0.124 1 1693 171 171 LEU CD1 C 25.911 0.147 2 1694 171 171 LEU CD2 C 26.027 0.049 2 1695 171 171 LEU CG C 24.689 0.081 1 1696 171 171 LEU N N 122.397 0.071 1 1697 172 172 VAL H H 8.823 0.005 1 1698 172 172 VAL HA H 5.508 0.006 1 1699 172 172 VAL HB H 2.029 0.004 1 1700 172 172 VAL HG1 H 1.047 0.01 2 1701 172 172 VAL HG2 H 1.249 0.005 2 1702 172 172 VAL C C 175.826 0.002 1 1703 172 172 VAL CA C 59.593 0.062 1 1704 172 172 VAL CB C 35.868 0.094 1 1705 172 172 VAL CG1 C 21.768 0.078 2 1706 172 172 VAL CG2 C 22.379 0.038 2 1707 172 172 VAL N N 120.115 0.086 1 1708 173 173 CYS H H 10.168 0.003 1 1709 173 173 CYS HA H 4.725 0 1 1710 173 173 CYS HB2 H 3.591 0.005 2 1711 173 173 CYS HB3 H 2.939 0.004 2 1712 173 173 CYS C C 175.508 0.044 1 1713 173 173 CYS CA C 58.812 0.093 1 1714 173 173 CYS CB C 29.843 0.092 1 1715 173 173 CYS N N 128.176 0.04 1 1716 174 174 LYS H H 7.554 0.005 1 1717 174 174 LYS HA H 4.109 0.004 1 1718 174 174 LYS HB2 H 1.569 0.01 2 1719 174 174 LYS HB3 H 1.903 0.011 2 1720 174 174 LYS HD2 H 1.656 0.007 2 1721 174 174 LYS HD3 H 1.724 0.01 2 1722 174 174 LYS HE2 H 2.972 0.01 2 1723 174 174 LYS HE3 H 3.028 0.008 2 1724 174 174 LYS HG2 H 1.479 0.007 2 1725 174 174 LYS C C 177.527 0.108 1 1726 174 174 LYS CA C 60.451 0.058 1 1727 174 174 LYS CB C 33.342 0.079 1 1728 174 174 LYS CD C 29.866 0.03 1 1729 174 174 LYS CE C 42.018 0.052 1 1730 174 174 LYS CG C 24.679 0 1 1731 174 174 LYS N N 120.523 0.114 1 1732 175 175 ALA H H 8.508 0.009 1 1733 175 175 ALA HA H 4.204 0.006 1 1734 175 175 ALA HB H 1.49 0.008 1 1735 175 175 ALA C C 179.651 0.019 1 1736 175 175 ALA CA C 55.055 0.067 1 1737 175 175 ALA CB C 18.647 0.055 1 1738 175 175 ALA N N 119.263 0.083 1 1739 176 176 ASP H H 8.217 0.003 1 1740 176 176 ASP HA H 4.868 0.008 1 1741 176 176 ASP HB2 H 2.612 0.004 2 1742 176 176 ASP HB3 H 3.086 0.009 2 1743 176 176 ASP C C 176.54 0.011 1 1744 176 176 ASP CA C 56.137 0.078 1 1745 176 176 ASP CB C 42.023 0.051 1 1746 176 176 ASP N N 117.623 0.063 1 1747 177 177 TYR H H 8.058 0.006 1 1748 177 177 TYR HA H 4.034 0.009 1 1749 177 177 TYR HB2 H 2.908 0.01 2 1750 177 177 TYR HB3 H 2.867 0.009 2 1751 177 177 TYR HD1 H 6.433 0.014 1 1752 177 177 TYR HD2 H 6.433 0.014 1 1753 177 177 TYR HE1 H 6.387 0.004 1 1754 177 177 TYR HE2 H 6.387 0.004 1 1755 177 177 TYR C C 176.427 0.015 1 1756 177 177 TYR CA C 61.515 0.087 1 1757 177 177 TYR CB C 39.578 0.067 1 1758 177 177 TYR CD1 C 132.515 0.036 1 1759 177 177 TYR CD2 C 132.515 0.036 1 1760 177 177 TYR CE1 C 117.383 0.055 1 1761 177 177 TYR CE2 C 117.383 0.055 1 1762 177 177 TYR N N 122.827 0.046 1 1763 178 178 GLU H H 8.143 0.004 1 1764 178 178 GLU HA H 3.893 0.01 1 1765 178 178 GLU HB3 H 2.038 0.011 2 1766 178 178 GLU HG2 H 2.508 0.007 2 1767 178 178 GLU HG3 H 2.313 0.003 2 1768 178 178 GLU C C 177.883 0.023 1 1769 178 178 GLU CA C 58.168 0.087 1 1770 178 178 GLU CB C 29.464 0.066 1 1771 178 178 GLU CG C 36.809 0.046 1 1772 178 178 GLU N N 117.341 0.073 1 1773 179 179 THR H H 7.605 0.003 1 1774 179 179 THR HA H 4.118 0.008 1 1775 179 179 THR HB H 4.212 0.005 1 1776 179 179 THR HG2 H 1.223 0.003 1 1777 179 179 THR C C 174.818 0.103 1 1778 179 179 THR CA C 63.442 0.091 1 1779 179 179 THR CB C 69.243 0.079 1 1780 179 179 THR CG2 C 21.807 0 1 1781 179 179 THR N N 113.262 0.075 1 1782 180 180 ALA H H 7.728 0.003 1 1783 180 180 ALA HA H 4.232 0.011 1 1784 180 180 ALA HB H 1.331 0.008 1 1785 180 180 ALA C C 177.505 0.053 1 1786 180 180 ALA CA C 52.823 0.109 1 1787 180 180 ALA CB C 19.181 0.07 1 1788 180 180 ALA N N 124.574 0.064 1 1789 181 181 LYS H H 7.7 0.005 1 1790 181 181 LYS HA H 4.152 0.008 1 1791 181 181 LYS HB2 H 1.669 0.017 2 1792 181 181 LYS HB3 H 1.602 0.013 2 1793 181 181 LYS HD2 H 1.529 0.006 2 1794 181 181 LYS HE2 H 2.887 0.008 2 1795 181 181 LYS HG3 H 1.281 0.009 2 1796 181 181 LYS C C 175.602 0.054 1 1797 181 181 LYS CA C 56.265 0.062 1 1798 181 181 LYS CB C 32.508 0.095 1 1799 181 181 LYS CD C 28.903 0.061 1 1800 181 181 LYS CE C 42.034 0.088 1 1801 181 181 LYS CG C 24.195 0.063 1 1802 181 181 LYS N N 119.461 0.054 1 1803 182 182 GLN H H 7.678 0.004 1 1804 182 182 GLN HA H 4.107 0.006 1 1805 182 182 GLN HB2 H 2.104 0.006 2 1806 182 182 GLN HB3 H 1.925 0.007 2 1807 182 182 GLN HE21 H 7.402 0.004 2 1808 182 182 GLN HE22 H 6.718 0.004 2 1809 182 182 GLN HG3 H 2.299 0.006 2 1810 182 182 GLN C C 180.585 0 1 1811 182 182 GLN CA C 57.454 0.051 1 1812 182 182 GLN CB C 30.231 0.06 1 1813 182 182 GLN CG C 34.231 0.115 1 1814 182 182 GLN N N 126.165 0.06 1 1815 182 182 GLN NE2 N 112.041 0.021 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 722,723 stop_ save_