data_11451 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR strucure of stereo-array isotope labelled (SAIL) peptidyl-prolyl cis-trans isomerase from E. coli (EPPIb) ; _BMRB_accession_number 11451 _BMRB_flat_file_name bmr11451.str _Entry_type original _Submission_date 2011-07-16 _Accession_date 2011-07-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Takeda Mitsuhiro . . 2 Jee JunGoo . . 3 Ono Akira M. . 4 Okuma Kosuke . . 5 Terauchi Tsutomu . . 6 Kainosho Masatsune . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 724 "13C chemical shifts" 497 "15N chemical shifts" 173 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-26 original BMRB . stop_ _Original_release_date 2015-06-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Hydrogen exchange study on the hydroxyl groups of serine and threonine residues in proteins and structure refinement using NOE restraints with polar side-chain groups ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21955241 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Takeda Mitsuhiro . . 2 Jee JunGoo . . 3 Ono Akira M. . 4 Terauchi Tsutomu . . 5 Kainosho Masatsune . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 133 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17420 _Page_last 17427 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'peptidyl-prolyl cis-trans isomerase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptidyl-prolyl cis-trans isomerase' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 18174.578 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 164 _Mol_residue_sequence ; MVTFHTNHGDIVIKTFDDKA PETVKNFLDYCREGFYNNTI FHRVINGFMIQGGGFEPGMK QKATKEPIKNEANNGLKNTR GTLAMARTQAPHSATAQFFI NVVDNDFLNFSGESLQGWGY CVFAEVVDGMDVVDKIKGVA TGRSGMHQDVPKEDVIIESV TVSE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 THR 4 PHE 5 HIS 6 THR 7 ASN 8 HIS 9 GLY 10 ASP 11 ILE 12 VAL 13 ILE 14 LYS 15 THR 16 PHE 17 ASP 18 ASP 19 LYS 20 ALA 21 PRO 22 GLU 23 THR 24 VAL 25 LYS 26 ASN 27 PHE 28 LEU 29 ASP 30 TYR 31 CYS 32 ARG 33 GLU 34 GLY 35 PHE 36 TYR 37 ASN 38 ASN 39 THR 40 ILE 41 PHE 42 HIS 43 ARG 44 VAL 45 ILE 46 ASN 47 GLY 48 PHE 49 MET 50 ILE 51 GLN 52 GLY 53 GLY 54 GLY 55 PHE 56 GLU 57 PRO 58 GLY 59 MET 60 LYS 61 GLN 62 LYS 63 ALA 64 THR 65 LYS 66 GLU 67 PRO 68 ILE 69 LYS 70 ASN 71 GLU 72 ALA 73 ASN 74 ASN 75 GLY 76 LEU 77 LYS 78 ASN 79 THR 80 ARG 81 GLY 82 THR 83 LEU 84 ALA 85 MET 86 ALA 87 ARG 88 THR 89 GLN 90 ALA 91 PRO 92 HIS 93 SER 94 ALA 95 THR 96 ALA 97 GLN 98 PHE 99 PHE 100 ILE 101 ASN 102 VAL 103 VAL 104 ASP 105 ASN 106 ASP 107 PHE 108 LEU 109 ASN 110 PHE 111 SER 112 GLY 113 GLU 114 SER 115 LEU 116 GLN 117 GLY 118 TRP 119 GLY 120 TYR 121 CYS 122 VAL 123 PHE 124 ALA 125 GLU 126 VAL 127 VAL 128 ASP 129 GLY 130 MET 131 ASP 132 VAL 133 VAL 134 ASP 135 LYS 136 ILE 137 LYS 138 GLY 139 VAL 140 ALA 141 THR 142 GLY 143 ARG 144 SER 145 GLY 146 MET 147 HIS 148 GLN 149 ASP 150 VAL 151 PRO 152 LYS 153 GLU 154 ASP 155 VAL 156 ILE 157 ILE 158 GLU 159 SER 160 VAL 161 THR 162 VAL 163 SER 164 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1LOP "Cyclophilin A Complexed With Succinyl-Ala-Pro-Ala-P-Nitroanilide" 100.00 164 99.39 99.39 3.54e-116 PDB 2NUL "Peptidylprolyl Isomerase From E. Coli" 100.00 164 100.00 100.00 3.23e-117 PDB 2RS4 "Nmr Strucure Of Stereo-array Isotope Labelled (sail) Peptidyl-prolyl Cis-trans Isomerase From E. Coli (eppib)" 100.00 164 100.00 100.00 3.23e-117 DBJ BAB34010 "peptidyl-prolyl cis-trans isomerase B [Escherichia coli O157:H7 str. Sakai]" 100.00 164 99.39 100.00 1.40e-116 DBJ BAE76302 "peptidyl-prolyl cis-trans isomerase B [Escherichia coli str. K12 substr. W3110]" 100.00 164 100.00 100.00 3.23e-117 DBJ BAG76074 "peptidyl-prolyl cis-trans isomerase B [Escherichia coli SE11]" 100.00 164 100.00 100.00 3.23e-117 DBJ BAI23892 "peptidyl-prolyl cis-trans isomerase B [Escherichia coli O26:H11 str. 11368]" 100.00 164 99.39 100.00 1.40e-116 DBJ BAI29364 "peptidyl-prolyl cis-trans isomerase B [Escherichia coli O103:H2 str. 12009]" 100.00 164 99.39 100.00 1.40e-116 EMBL CAD05020 "peptidyl-prolyl cis-trans isomerase B [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 164 97.56 98.78 2.23e-114 EMBL CAP75055 "Peptidyl-prolyl cis-trans isomerase B [Escherichia coli LF82]" 100.00 164 99.39 100.00 1.40e-116 EMBL CAQ30997 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Escherichia coli BL21(DE3)]" 100.00 164 100.00 100.00 3.23e-117 EMBL CAQ88114 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Escherichia fergusonii ATCC 35469]" 100.00 164 99.39 100.00 1.40e-116 EMBL CAQ97399 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Escherichia coli IAI1]" 100.00 164 99.39 100.00 1.40e-116 GB AAA23453 "peptidyl-prolyl cis-trans isomerase b [Escherichia coli]" 100.00 164 99.39 99.39 3.54e-116 GB AAC73627 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Escherichia coli str. K-12 substr. MG1655]" 100.00 164 100.00 100.00 3.23e-117 GB AAG54882 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Escherichia coli O157:H7 str. EDL933]" 100.00 164 99.39 100.00 1.40e-116 GB AAL19490 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 164 97.56 98.78 2.23e-114 GB AAN42110 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Shigella flexneri 2a str. 301]" 100.00 164 99.39 100.00 1.94e-116 PIR AB0569 "peptidyl-prolyl cis-trans isomerase B [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 164 97.56 98.78 2.23e-114 REF NP_308614 "peptidyl-prolyl cis-trans isomerase B [Escherichia coli O157:H7 str. Sakai]" 100.00 164 99.39 100.00 1.40e-116 REF NP_415058 "peptidyl-prolyl cis-trans isomerase B (rotamase B) [Escherichia coli str. K-12 substr. MG1655]" 100.00 164 100.00 100.00 3.23e-117 REF NP_455128 "peptidyl-prolyl cis-trans isomerase B [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 164 97.56 98.78 2.23e-114 REF NP_459531 "peptidyl-prolyl cis-trans isomerase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 164 97.56 98.78 2.23e-114 REF NP_706403 "peptidyl-prolyl cis-trans isomerase B [Shigella flexneri 2a str. 301]" 100.00 164 99.39 100.00 1.94e-116 SP P23869 "RecName: Full=Peptidyl-prolyl cis-trans isomerase B; Short=PPIase B; AltName: Full=Rotamase B" 100.00 164 100.00 100.00 3.23e-117 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'cell free synthesis' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM 'SAIL [e-SAIL Phe, e-SAIL Tyr]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM 'SAIL [z-SAIL Phe, e-SAIL Tyr]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM 'SAIL [d-SAIL Phe, d-SAIL Tyr]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_2D_HB(CBCG)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HB(CBCG)HE' _Sample_label $sample_1 save_ save_2D_HB(CBCGCZ)_HZ_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HB(CBCGCZ) HZ' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.4 . M pH 6.2 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details "Systematic_chem_shift_offset: 'SAIL isotope labeling'; 'all 13C'." loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' '2D HB(CBCG)HE' '2D HB(CBCGCZ) HZ' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'peptidyl-prolyl cis-trans isomerase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.463 0.001 1 2 1 1 MET HB2 H 1.961 0.007 2 3 1 1 MET HG2 H 2.391 0.002 2 4 1 1 MET CA C 55.015 0.1 1 5 1 1 MET CB C 33.552 0.005 1 6 1 1 MET CG C 31.226 0.006 1 7 2 2 VAL H H 8.961 0.012 1 8 2 2 VAL HA H 4.775 0.009 1 9 2 2 VAL HB H 1.549 0.005 1 10 2 2 VAL HG2 H 0.846 0.006 2 11 2 2 VAL CA C 61.024 0.002 1 12 2 2 VAL CB C 35.131 0.002 1 13 2 2 VAL CG2 C 21.765 0.003 2 14 2 2 VAL N N 123.776 0.062 1 15 3 3 THR H H 8.912 0.003 1 16 3 3 THR HA H 5.053 0.005 1 17 3 3 THR HB H 3.585 0.007 1 18 3 3 THR HG2 H 0.436 0.004 1 19 3 3 THR CA C 61.176 0.1 1 20 3 3 THR CB C 70.356 0.1 1 21 3 3 THR CG2 C 20.155 0.003 1 22 3 3 THR N N 121.749 0.048 1 23 4 4 PHE H H 9.442 0.009 1 24 4 4 PHE HA H 4.795 0.005 1 25 4 4 PHE HB3 H 2.757 0.006 2 26 4 4 PHE HD1 H 6.915 0.001 3 27 4 4 PHE HD2 H 6.915 0.001 3 28 4 4 PHE HE1 H 6.734 0.007 3 29 4 4 PHE HE2 H 6.734 0.007 3 30 4 4 PHE HZ H 6.202 0.02 1 31 4 4 PHE CA C 54.011 0.002 1 32 4 4 PHE CB C 38.721 0.001 1 33 4 4 PHE CD1 C 129.395 0.037 3 34 4 4 PHE CE1 C 130.627 0.027 3 35 4 4 PHE CZ C 129.446 0.1 1 36 4 4 PHE N N 125.726 0.020 1 37 5 5 HIS H H 8.897 0.006 1 38 5 5 HIS HA H 5.349 0.007 1 39 5 5 HIS HB3 H 3.136 0.004 2 40 5 5 HIS HD2 H 6.770 0.010 1 41 5 5 HIS HE1 H 8.132 0.070 1 42 5 5 HIS CA C 54.308 0.005 1 43 5 5 HIS CB C 26.517 0.002 1 44 5 5 HIS CD2 C 124.498 0.042 1 45 5 5 HIS CE1 C 137.171 0.126 1 46 5 5 HIS N N 125.337 0.026 1 47 6 6 THR H H 7.881 0.006 1 48 6 6 THR HA H 6.126 0.008 1 49 6 6 THR HB H 4.468 0.003 1 50 6 6 THR HG1 H 6.287 0.006 1 51 6 6 THR HG2 H 1.243 0.005 1 52 6 6 THR CA C 60.220 0.1 1 53 6 6 THR CB C 72.515 0.062 1 54 6 6 THR CG2 C 20.455 0.003 1 55 6 6 THR N N 115.752 0.023 1 56 7 7 ASN H H 9.334 0.004 1 57 7 7 ASN HA H 4.575 0.007 1 58 7 7 ASN HB2 H 3.132 0.005 2 59 7 7 ASN HD21 H 7.866 0.005 2 60 7 7 ASN HD22 H 7.017 0.007 2 61 7 7 ASN CA C 54.493 0.1 1 62 7 7 ASN CB C 35.334 0.008 1 63 7 7 ASN N N 119.451 0.037 1 64 7 7 ASN ND2 N 112.530 0.075 1 65 8 8 HIS H H 8.663 0.006 1 66 8 8 HIS HA H 4.491 0.006 1 67 8 8 HIS HB3 H 3.227 0.007 2 68 8 8 HIS HD2 H 6.850 0.011 1 69 8 8 HIS HE1 H 7.623 0.02 1 70 8 8 HIS CA C 56.790 0.1 1 71 8 8 HIS CB C 32.634 0.064 1 72 8 8 HIS CD2 C 118.786 0.012 1 73 8 8 HIS CE1 C 138.215 0.1 1 74 8 8 HIS N N 118.490 0.010 1 75 9 9 GLY H H 7.320 0.007 1 76 9 9 GLY HA2 H 3.811 0.005 2 77 9 9 GLY CA C 43.600 0.001 1 78 9 9 GLY N N 108.550 0.018 1 79 10 10 ASP H H 8.857 0.008 1 80 10 10 ASP HA H 5.620 0.074 1 81 10 10 ASP HB2 H 2.545 0.006 2 82 10 10 ASP CA C 54.310 0.001 1 83 10 10 ASP CB C 41.500 0.001 1 84 10 10 ASP N N 123.900 0.013 1 85 11 11 ILE H H 8.638 0.004 1 86 11 11 ILE HA H 4.336 0.007 1 87 11 11 ILE HB H 1.674 0.008 1 88 11 11 ILE HG12 H 0.821 0.005 2 89 11 11 ILE HG2 H 0.654 0.006 1 90 11 11 ILE HD1 H 0.610 0.006 1 91 11 11 ILE CA C 61.276 0.001 1 92 11 11 ILE CB C 41.659 0.001 1 93 11 11 ILE CG1 C 26.037 0.079 1 94 11 11 ILE CG2 C 17.787 0.006 1 95 11 11 ILE CD1 C 13.470 0.022 1 96 11 11 ILE N N 121.150 0.025 1 97 12 12 VAL H H 8.771 0.019 1 98 12 12 VAL HA H 4.531 0.004 1 99 12 12 VAL HB H 1.792 0.003 1 100 12 12 VAL HG2 H 0.777 0.003 2 101 12 12 VAL CA C 62.310 0.1 1 102 12 12 VAL CB C 32.242 0.004 1 103 12 12 VAL CG2 C 19.635 0.002 2 104 12 12 VAL N N 129.487 0.054 1 105 13 13 ILE H H 9.527 0.008 1 106 13 13 ILE HA H 4.670 0.009 1 107 13 13 ILE HB H 1.388 0.003 1 108 13 13 ILE HG12 H 0.455 0.010 2 109 13 13 ILE HG2 H 0.284 0.004 1 110 13 13 ILE HD1 H -0.083 0.005 1 111 13 13 ILE CA C 59.738 0.1 1 112 13 13 ILE CB C 41.559 0.002 1 113 13 13 ILE CG1 C 27.050 0.1 1 114 13 13 ILE CG2 C 18.396 0.004 1 115 13 13 ILE CD1 C 13.464 0.1 1 116 13 13 ILE N N 127.702 0.056 1 117 14 14 LYS H H 8.684 0.005 1 118 14 14 LYS HA H 4.777 0.009 1 119 14 14 LYS HB3 H 1.487 0.006 2 120 14 14 LYS HG3 H 1.196 0.004 2 121 14 14 LYS HD3 H 1.522 0.004 2 122 14 14 LYS HE2 H 2.815 0.012 2 123 14 14 LYS CA C 53.843 0.005 1 124 14 14 LYS CB C 35.500 0.001 1 125 14 14 LYS CG C 24.057 0.004 1 126 14 14 LYS CD C 28.999 0.002 1 127 14 14 LYS CE C 41.952 0.002 1 128 14 14 LYS N N 126.574 0.034 1 129 15 15 THR H H 8.343 0.004 1 130 15 15 THR HA H 4.130 0.003 1 131 15 15 THR HB H 4.280 0.002 1 132 15 15 THR HG2 H 1.039 0.002 1 133 15 15 THR CA C 59.806 0.001 1 134 15 15 THR CB C 69.319 0.1 1 135 15 15 THR CG2 C 21.416 0.005 1 136 15 15 THR N N 113.811 0.044 1 137 16 16 PHE H H 8.315 0.007 1 138 16 16 PHE HA H 5.275 0.007 1 139 16 16 PHE HB3 H 2.915 0.004 2 140 16 16 PHE HD1 H 6.758 0.001 3 141 16 16 PHE HD2 H 6.758 0.001 3 142 16 16 PHE HE1 H 6.907 0.004 3 143 16 16 PHE HE2 H 6.907 0.004 3 144 16 16 PHE HZ H 7.055 0.02 1 145 16 16 PHE CA C 53.290 0.001 1 146 16 16 PHE CB C 36.370 0.1 1 147 16 16 PHE CD2 C 130.635 0.038 3 148 16 16 PHE CE2 C 130.228 0.059 3 149 16 16 PHE CZ C 129.961 0.1 1 150 16 16 PHE N N 122.611 0.034 1 151 17 17 ASP H H 9.106 0.008 1 152 17 17 ASP HA H 3.762 0.008 1 153 17 17 ASP HB2 H 2.522 0.004 2 154 17 17 ASP CA C 57.958 0.002 1 155 17 17 ASP CB C 38.949 0.001 1 156 17 17 ASP N N 120.182 0.038 1 157 18 18 ASP H H 8.584 0.004 1 158 18 18 ASP HA H 4.375 0.002 1 159 18 18 ASP HB2 H 2.581 0.003 2 160 18 18 ASP CA C 55.023 0.130 1 161 18 18 ASP CB C 39.763 0.037 1 162 18 18 ASP N N 111.686 0.007 1 163 19 19 LYS H H 7.333 0.002 1 164 19 19 LYS HA H 4.436 0.002 1 165 19 19 LYS HB3 H 1.693 0.008 2 166 19 19 LYS HG3 H 1.261 0.012 2 167 19 19 LYS HD3 H 1.487 0.002 2 168 19 19 LYS HE2 H 2.766 0.004 2 169 19 19 LYS CA C 55.387 0.049 1 170 19 19 LYS CB C 33.867 0.004 1 171 19 19 LYS CG C 23.993 0.003 1 172 19 19 LYS CD C 27.904 0.006 1 173 19 19 LYS CE C 41.729 0.002 1 174 19 19 LYS N N 118.003 0.012 1 175 20 20 ALA H H 7.560 0.004 1 176 20 20 ALA HA H 4.618 0.02 1 177 20 20 ALA HB H 1.197 0.002 1 178 20 20 ALA CA C 50.117 0.1 1 179 20 20 ALA CB C 18.235 0.002 1 180 20 20 ALA N N 123.657 0.011 1 181 21 21 PRO HA H 4.424 0.004 1 182 21 21 PRO HB3 H 1.932 0.001 2 183 21 21 PRO HG2 H 2.109 0.003 2 184 21 21 PRO HD2 H 3.507 0.001 2 185 21 21 PRO HD3 H 3.089 0.02 2 186 21 21 PRO CA C 66.277 0.1 1 187 21 21 PRO CB C 31.508 0.005 1 188 21 21 PRO CG C 27.279 0.001 1 189 21 21 PRO CD C 49.795 0.080 1 190 22 22 GLU H H 9.855 0.005 1 191 22 22 GLU HA H 4.012 0.006 1 192 22 22 GLU HB2 H 1.817 0.012 2 193 22 22 GLU HG2 H 2.067 0.007 2 194 22 22 GLU CA C 59.624 0.140 1 195 22 22 GLU CB C 28.480 0.1 1 196 22 22 GLU CG C 36.120 0.004 1 197 22 22 GLU N N 122.557 0.007 1 198 23 23 THR H H 9.390 0.002 1 199 23 23 THR HA H 3.584 0.020 1 200 23 23 THR HB H 4.023 0.005 1 201 23 23 THR HG1 H 8.222 0.008 1 202 23 23 THR HG2 H 0.565 0.002 1 203 23 23 THR CA C 66.554 0.004 1 204 23 23 THR CB C 67.614 0.005 1 205 23 23 THR CG2 C 22.693 0.001 1 206 23 23 THR N N 122.201 0.032 1 207 24 24 VAL H H 9.359 0.007 1 208 24 24 VAL HA H 3.485 0.004 1 209 24 24 VAL HB H 2.067 0.002 1 210 24 24 VAL HG2 H 1.155 0.003 2 211 24 24 VAL CA C 68.307 0.007 1 212 24 24 VAL CB C 30.889 0.002 1 213 24 24 VAL CG2 C 25.737 0.1 2 214 24 24 VAL N N 125.111 0.042 1 215 25 25 LYS H H 7.686 0.008 1 216 25 25 LYS HA H 3.868 0.004 1 217 25 25 LYS HB3 H 1.751 0.005 2 218 25 25 LYS HG3 H 1.342 0.007 2 219 25 25 LYS HD3 H 1.490 0.010 2 220 25 25 LYS CA C 60.239 0.004 1 221 25 25 LYS CB C 31.697 0.008 1 222 25 25 LYS CG C 24.151 0.008 1 223 25 25 LYS CD C 28.236 0.065 1 224 25 25 LYS N N 121.050 0.064 1 225 26 26 ASN H H 7.535 0.006 1 226 26 26 ASN HA H 4.056 0.006 1 227 26 26 ASN HB2 H 2.591 0.004 2 228 26 26 ASN HD21 H 9.223 0.008 2 229 26 26 ASN HD22 H 7.924 0.007 2 230 26 26 ASN CA C 56.559 0.002 1 231 26 26 ASN CB C 40.692 0.1 1 232 26 26 ASN N N 116.337 0.043 1 233 26 26 ASN ND2 N 121.633 0.031 1 234 27 27 PHE H H 7.867 0.005 1 235 27 27 PHE HA H 4.539 0.007 1 236 27 27 PHE HB3 H 2.892 0.003 2 237 27 27 PHE HZ H 6.432 0.02 1 238 27 27 PHE CA C 60.933 0.1 1 239 27 27 PHE CB C 39.831 0.003 1 240 27 27 PHE CZ C 128.611 0.1 1 241 27 27 PHE N N 119.858 0.023 1 242 28 28 LEU H H 9.377 0.005 1 243 28 28 LEU HA H 3.743 0.013 1 244 28 28 LEU HB3 H 1.175 0.009 2 245 28 28 LEU HG H 1.919 0.004 1 246 28 28 LEU HD1 H 0.755 0.004 2 247 28 28 LEU CA C 57.868 0.009 1 248 28 28 LEU CB C 41.254 0.068 1 249 28 28 LEU CG C 26.541 0.002 1 250 28 28 LEU CD1 C 25.648 0.005 2 251 28 28 LEU N N 120.761 0.016 1 252 29 29 ASP H H 8.374 0.005 1 253 29 29 ASP HA H 4.295 0.001 1 254 29 29 ASP HB2 H 2.507 0.002 2 255 29 29 ASP CA C 57.829 0.001 1 256 29 29 ASP CB C 39.026 0.009 1 257 29 29 ASP N N 121.607 0.019 1 258 30 30 TYR H H 7.287 0.011 1 259 30 30 TYR HA H 4.005 0.008 1 260 30 30 TYR HB3 H 2.037 0.006 2 261 30 30 TYR HD1 H 6.612 0.002 3 262 30 30 TYR HD2 H 6.612 0.002 3 263 30 30 TYR HE1 H 6.169 0.005 3 264 30 30 TYR HE2 H 6.169 0.005 3 265 30 30 TYR HH H 9.544 0.001 1 266 30 30 TYR CA C 61.747 0.002 1 267 30 30 TYR CB C 37.739 0.003 1 268 30 30 TYR CD2 C 132.519 0.046 3 269 30 30 TYR CE2 C 117.049 0.072 3 270 30 30 TYR N N 118.959 0.022 1 271 31 31 CYS H H 8.336 0.007 1 272 31 31 CYS HA H 4.034 0.006 1 273 31 31 CYS HB2 H 3.141 0.006 2 274 31 31 CYS HG H 2.166 0.008 1 275 31 31 CYS CA C 64.403 0.009 1 276 31 31 CYS CB C 27.221 0.003 1 277 31 31 CYS N N 116.202 0.015 1 278 32 32 ARG H H 9.077 0.004 1 279 32 32 ARG HA H 3.862 0.006 1 280 32 32 ARG HB3 H 1.756 0.005 2 281 32 32 ARG HD2 H 3.053 0.005 2 282 32 32 ARG CA C 59.719 0.017 1 283 32 32 ARG CB C 30.374 0.007 1 284 32 32 ARG CD C 42.862 0.004 1 285 32 32 ARG N N 121.949 0.037 1 286 33 33 GLU H H 7.920 0.003 1 287 33 33 GLU HA H 4.187 0.002 1 288 33 33 GLU HB2 H 2.038 0.004 2 289 33 33 GLU HG2 H 2.330 0.003 2 290 33 33 GLU CA C 56.448 0.002 1 291 33 33 GLU CB C 29.258 0.005 1 292 33 33 GLU CG C 36.017 0.1 1 293 33 33 GLU N N 116.667 0.007 1 294 34 34 GLY H H 7.533 0.004 1 295 34 34 GLY HA2 H 3.721 0.004 2 296 34 34 GLY CA C 45.398 0.003 1 297 34 34 GLY N N 107.273 0.029 1 298 35 35 PHE H H 8.129 0.002 1 299 35 35 PHE HA H 3.665 0.005 1 300 35 35 PHE HB3 H 2.331 0.008 2 301 35 35 PHE HD1 H 6.302 0.003 3 302 35 35 PHE HD2 H 6.302 0.003 3 303 35 35 PHE HE1 H 7.135 0.005 3 304 35 35 PHE HE2 H 7.135 0.005 3 305 35 35 PHE HZ H 6.647 0.02 1 306 35 35 PHE CA C 61.605 0.001 1 307 35 35 PHE CB C 40.070 0.001 1 308 35 35 PHE CD2 C 131.171 0.048 3 309 35 35 PHE CE2 C 131.097 0.020 3 310 35 35 PHE CZ C 129.458 0.1 1 311 35 35 PHE N N 122.134 0.036 1 312 36 36 TYR H H 7.355 0.004 1 313 36 36 TYR HA H 4.324 0.005 1 314 36 36 TYR HB3 H 2.911 0.003 2 315 36 36 TYR HD1 H 7.041 0.02 3 316 36 36 TYR HD2 H 7.041 0.02 3 317 36 36 TYR HE1 H 7.031 0.006 3 318 36 36 TYR HE2 H 7.031 0.006 3 319 36 36 TYR HH H 9.414 0.006 1 320 36 36 TYR CA C 57.678 0.087 1 321 36 36 TYR CB C 37.460 0.1 1 322 36 36 TYR CD1 C 131.155 0.068 3 323 36 36 TYR CE1 C 119.470 0.058 3 324 36 36 TYR N N 111.250 0.026 1 325 37 37 ASN H H 7.106 0.010 1 326 37 37 ASN HA H 3.825 0.005 1 327 37 37 ASN HB2 H 2.839 0.002 2 328 37 37 ASN HD21 H 7.584 0.005 2 329 37 37 ASN HD22 H 7.211 0.003 2 330 37 37 ASN CA C 54.179 0.002 1 331 37 37 ASN CB C 35.855 0.008 1 332 37 37 ASN N N 121.890 0.050 1 333 37 37 ASN ND2 N 111.757 0.073 1 334 38 38 ASN H H 9.235 0.004 1 335 38 38 ASN HA H 4.048 0.004 1 336 38 38 ASN HB2 H 2.388 0.005 2 337 38 38 ASN HD21 H 7.399 0.02 2 338 38 38 ASN HD22 H 6.582 0.02 2 339 38 38 ASN CA C 54.720 0.001 1 340 38 38 ASN CB C 38.538 0.005 1 341 38 38 ASN N N 121.572 0.038 1 342 38 38 ASN ND2 N 111.212 0.2 1 343 39 39 THR H H 7.328 0.006 1 344 39 39 THR HA H 5.006 0.007 1 345 39 39 THR HB H 3.923 0.004 1 346 39 39 THR HG1 H 5.675 0.011 1 347 39 39 THR HG2 H 0.634 0.010 1 348 39 39 THR CA C 59.979 0.002 1 349 39 39 THR CB C 72.789 0.008 1 350 39 39 THR CG2 C 22.136 0.005 1 351 39 39 THR N N 104.540 0.028 1 352 40 40 ILE H H 7.943 0.005 1 353 40 40 ILE HA H 5.669 0.007 1 354 40 40 ILE HB H 2.306 0.012 1 355 40 40 ILE HG12 H 0.817 0.007 2 356 40 40 ILE HG2 H 0.514 0.006 1 357 40 40 ILE HD1 H 0.626 0.001 1 358 40 40 ILE CA C 58.800 0.1 1 359 40 40 ILE CB C 39.724 0.1 1 360 40 40 ILE CG1 C 24.816 0.017 1 361 40 40 ILE CG2 C 17.332 0.002 1 362 40 40 ILE CD1 C 12.615 0.002 1 363 40 40 ILE N N 108.904 0.033 1 364 41 41 PHE H H 8.289 0.008 1 365 41 41 PHE HA H 4.960 0.011 1 366 41 41 PHE HB3 H 2.436 0.005 2 367 41 41 PHE HD1 H 6.820 0.001 3 368 41 41 PHE HD2 H 6.820 0.001 3 369 41 41 PHE HE1 H 6.866 0.006 3 370 41 41 PHE HE2 H 6.866 0.006 3 371 41 41 PHE HZ H 6.775 0.02 1 372 41 41 PHE CA C 58.817 0.003 1 373 41 41 PHE CB C 37.410 0.001 1 374 41 41 PHE CD1 C 131.100 0.046 3 375 41 41 PHE CE1 C 129.902 0.058 3 376 41 41 PHE CZ C 127.868 0.1 1 377 41 41 PHE N N 122.068 0.029 1 378 42 42 HIS H H 7.862 0.003 1 379 42 42 HIS HA H 4.276 0.002 1 380 42 42 HIS HB2 H 2.354 0.005 2 381 42 42 HIS HB3 H 2.344 0.02 2 382 42 42 HIS HD2 H 6.417 0.003 1 383 42 42 HIS HE1 H 7.541 0.015 1 384 42 42 HIS CA C 56.598 0.1 1 385 42 42 HIS CB C 31.663 0.037 1 386 42 42 HIS CD2 C 118.755 0.016 1 387 42 42 HIS CE1 C 138.350 0.060 1 388 42 42 HIS N N 121.477 0.012 1 389 43 43 ARG H H 6.933 0.003 1 390 43 43 ARG HA H 4.616 0.02 1 391 43 43 ARG HB3 H 1.060 0.001 2 392 43 43 ARG HG3 H 1.492 0.004 2 393 43 43 ARG HD2 H 2.883 0.012 2 394 43 43 ARG CA C 55.318 0.1 1 395 43 43 ARG CB C 32.275 0.1 1 396 43 43 ARG CG C 27.072 0.059 1 397 43 43 ARG CD C 43.021 0.002 1 398 43 43 ARG N N 123.403 0.024 1 399 44 44 VAL H H 9.023 0.006 1 400 44 44 VAL HA H 4.140 0.003 1 401 44 44 VAL HB H 1.536 0.006 1 402 44 44 VAL HG2 H 0.570 0.003 2 403 44 44 VAL CA C 62.374 0.003 1 404 44 44 VAL CB C 35.191 0.106 1 405 44 44 VAL CG2 C 20.833 0.001 2 406 44 44 VAL N N 129.359 0.012 1 407 45 45 ILE H H 8.243 0.008 1 408 45 45 ILE HA H 4.236 0.005 1 409 45 45 ILE HB H 1.780 0.005 1 410 45 45 ILE HG12 H 0.854 0.006 2 411 45 45 ILE HG2 H 0.948 0.009 1 412 45 45 ILE HD1 H 0.757 0.014 1 413 45 45 ILE CA C 60.464 0.004 1 414 45 45 ILE CB C 39.950 0.1 1 415 45 45 ILE CG1 C 26.997 0.003 1 416 45 45 ILE CG2 C 17.484 0.001 1 417 45 45 ILE CD1 C 13.464 0.1 1 418 45 45 ILE N N 126.532 0.049 1 419 46 46 ASN H H 9.127 0.006 1 420 46 46 ASN HA H 4.161 0.005 1 421 46 46 ASN HB2 H 2.851 0.003 2 422 46 46 ASN HD21 H 7.503 0.004 2 423 46 46 ASN HD22 H 6.858 0.002 2 424 46 46 ASN CA C 54.341 0.002 1 425 46 46 ASN CB C 36.674 0.002 1 426 46 46 ASN N N 128.015 0.019 1 427 46 46 ASN ND2 N 109.415 0.032 1 428 47 47 GLY H H 7.542 0.002 1 429 47 47 GLY HA2 H 3.653 0.003 2 430 47 47 GLY CA C 45.630 0.1 1 431 47 47 GLY N N 110.314 0.032 1 432 48 48 PHE H H 7.800 0.011 1 433 48 48 PHE HA H 5.142 0.006 1 434 48 48 PHE HB3 H 2.804 0.007 2 435 48 48 PHE HD1 H 7.194 0.001 3 436 48 48 PHE HD2 H 7.194 0.001 3 437 48 48 PHE HE1 H 7.009 0.005 3 438 48 48 PHE HE2 H 7.009 0.005 3 439 48 48 PHE HZ H 6.990 0.02 1 440 48 48 PHE CA C 57.500 0.001 1 441 48 48 PHE CB C 38.328 0.006 1 442 48 48 PHE CD2 C 129.891 0.035 3 443 48 48 PHE CE2 C 131.267 0.059 3 444 48 48 PHE CZ C 129.074 0.1 1 445 48 48 PHE N N 116.701 0.033 1 446 49 49 MET H H 8.363 0.005 1 447 49 49 MET HA H 5.027 0.008 1 448 49 49 MET HB2 H 1.396 0.006 2 449 49 49 MET HG2 H 0.833 0.001 2 450 49 49 MET HE H 1.793 0.003 1 451 49 49 MET CA C 55.009 0.003 1 452 49 49 MET CB C 35.120 0.017 1 453 49 49 MET CG C 27.430 0.001 1 454 49 49 MET CE C 15.765 0.002 1 455 49 49 MET N N 117.710 0.045 1 456 50 50 ILE H H 7.749 0.007 1 457 50 50 ILE HA H 4.867 0.005 1 458 50 50 ILE HB H 1.402 0.005 1 459 50 50 ILE HG12 H 0.787 0.004 2 460 50 50 ILE HG2 H 0.596 0.011 1 461 50 50 ILE HD1 H 0.123 0.003 1 462 50 50 ILE CA C 59.735 0.026 1 463 50 50 ILE CB C 40.261 0.003 1 464 50 50 ILE CG1 C 25.453 0.002 1 465 50 50 ILE CG2 C 18.015 0.003 1 466 50 50 ILE CD1 C 13.716 0.004 1 467 50 50 ILE N N 110.774 0.007 1 468 51 51 GLN H H 9.198 0.015 1 469 51 51 GLN HA H 5.201 0.011 1 470 51 51 GLN HB2 H 2.008 0.02 2 471 51 51 GLN HG2 H 1.865 0.005 2 472 51 51 GLN CA C 54.052 0.004 1 473 51 51 GLN CB C 31.684 0.1 1 474 51 51 GLN CG C 34.177 0.008 1 475 51 51 GLN N N 127.997 0.012 1 476 52 52 GLY H H 8.037 0.004 1 477 52 52 GLY HA2 H 4.960 0.010 2 478 52 52 GLY CA C 45.293 0.1 1 479 52 52 GLY N N 111.413 0.076 1 480 53 53 GLY H H 8.334 0.005 1 481 53 53 GLY HA2 H 3.804 0.007 2 482 53 53 GLY CA C 46.077 0.006 1 483 53 53 GLY N N 106.177 0.043 1 484 54 54 GLY H H 9.068 0.005 1 485 54 54 GLY HA2 H 4.650 0.02 2 486 54 54 GLY CA C 44.412 0.1 1 487 54 54 GLY N N 129.939 0.041 1 488 55 55 PHE H H 9.329 0.009 1 489 55 55 PHE HA H 4.887 0.011 1 490 55 55 PHE HB3 H 2.563 0.003 2 491 55 55 PHE HD1 H 6.016 0.001 3 492 55 55 PHE HD2 H 6.016 0.001 3 493 55 55 PHE HE1 H 6.653 0.005 3 494 55 55 PHE HE2 H 6.653 0.005 3 495 55 55 PHE HZ H 6.963 0.02 1 496 55 55 PHE CA C 56.698 0.003 1 497 55 55 PHE CB C 41.846 0.002 1 498 55 55 PHE CD1 C 130.016 0.040 3 499 55 55 PHE CE1 C 130.240 0.053 3 500 55 55 PHE CZ C 129.152 0.1 1 501 55 55 PHE N N 121.195 0.090 1 502 56 56 GLU H H 8.531 0.006 1 503 56 56 GLU HA H 4.848 0.003 1 504 56 56 GLU HB2 H 1.666 0.02 2 505 56 56 GLU HG2 H 2.243 0.002 2 506 56 56 GLU CA C 54.199 0.002 1 507 56 56 GLU CB C 29.452 0.1 1 508 56 56 GLU CG C 36.909 0.1 1 509 56 56 GLU N N 120.126 0.039 1 510 57 57 PRO HA H 3.990 0.002 1 511 57 57 PRO HB3 H 1.599 0.003 2 512 57 57 PRO HG2 H 1.991 0.005 2 513 57 57 PRO HD2 H 3.428 0.003 2 514 57 57 PRO HD3 H 3.651 0.02 2 515 57 57 PRO CA C 64.863 0.007 1 516 57 57 PRO CB C 30.868 0.1 1 517 57 57 PRO CG C 27.380 0.001 1 518 57 57 PRO CD C 50.767 0.122 1 519 58 58 GLY H H 9.454 0.003 1 520 58 58 GLY HA2 H 3.500 0.002 2 521 58 58 GLY CA C 44.366 0.001 1 522 58 58 GLY N N 113.477 0.019 1 523 59 59 MET H H 8.027 0.009 1 524 59 59 MET HA H 3.946 0.008 1 525 59 59 MET HB2 H 2.001 0.006 2 526 59 59 MET HG2 H 2.063 0.003 2 527 59 59 MET HE H 1.067 0.006 1 528 59 59 MET CA C 54.650 0.001 1 529 59 59 MET CB C 25.875 0.002 1 530 59 59 MET CG C 31.419 0.002 1 531 59 59 MET CE C 18.196 0.003 1 532 59 59 MET N N 114.007 0.044 1 533 60 60 LYS H H 6.996 0.006 1 534 60 60 LYS HA H 4.466 0.02 1 535 60 60 LYS HB3 H 1.601 0.003 2 536 60 60 LYS HG3 H 1.238 0.003 2 537 60 60 LYS HD3 H 1.528 0.004 2 538 60 60 LYS HE2 H 2.844 0.002 2 539 60 60 LYS CA C 54.958 0.1 1 540 60 60 LYS CB C 32.310 0.1 1 541 60 60 LYS CG C 23.863 0.001 1 542 60 60 LYS CD C 28.452 0.012 1 543 60 60 LYS CE C 41.758 0.002 1 544 60 60 LYS N N 120.420 0.056 1 545 61 61 GLN H H 8.965 0.008 1 546 61 61 GLN HA H 3.386 0.009 1 547 61 61 GLN HB2 H 1.641 0.003 2 548 61 61 GLN HG2 H 1.931 0.006 2 549 61 61 GLN HE21 H 7.093 0.005 2 550 61 61 GLN HE22 H 6.643 0.009 2 551 61 61 GLN CA C 56.779 0.003 1 552 61 61 GLN CB C 28.441 0.002 1 553 61 61 GLN CG C 33.001 0.002 1 554 61 61 GLN N N 130.250 0.013 1 555 61 61 GLN NE2 N 110.983 0.094 1 556 62 62 LYS H H 7.323 0.007 1 557 62 62 LYS HA H 4.130 0.003 1 558 62 62 LYS HB3 H 1.407 0.002 2 559 62 62 LYS HG3 H 1.038 0.005 2 560 62 62 LYS HD3 H 0.383 0.010 2 561 62 62 LYS HE2 H 2.119 0.004 2 562 62 62 LYS CA C 56.690 0.001 1 563 62 62 LYS CB C 32.772 0.004 1 564 62 62 LYS CG C 25.627 0.1 1 565 62 62 LYS CD C 27.785 0.009 1 566 62 62 LYS CE C 41.019 0.002 1 567 62 62 LYS N N 126.196 0.029 1 568 63 63 ALA H H 8.458 0.008 1 569 63 63 ALA HA H 4.284 0.002 1 570 63 63 ALA HB H 1.322 0.008 1 571 63 63 ALA CA C 52.645 0.1 1 572 63 63 ALA CB C 18.373 0.002 1 573 63 63 ALA N N 127.588 0.037 1 574 64 64 THR H H 8.122 0.004 1 575 64 64 THR HA H 4.550 0.02 1 576 64 64 THR HB H 4.522 0.003 1 577 64 64 THR HG2 H 1.073 0.02 1 578 64 64 THR CA C 60.554 0.1 1 579 64 64 THR CB C 71.700 0.1 1 580 64 64 THR CG2 C 20.876 0.1 1 581 64 64 THR N N 111.370 0.072 1 582 65 65 LYS H H 7.879 0.013 1 583 65 65 LYS HA H 4.419 0.006 1 584 65 65 LYS HB3 H 1.968 0.012 2 585 65 65 LYS HG3 H 1.254 0.005 2 586 65 65 LYS HD3 H 1.385 0.002 2 587 65 65 LYS HE2 H 2.545 0.005 2 588 65 65 LYS CA C 55.346 0.1 1 589 65 65 LYS CB C 32.482 0.004 1 590 65 65 LYS CG C 24.755 0.001 1 591 65 65 LYS CD C 28.918 0.005 1 592 65 65 LYS CE C 41.497 0.006 1 593 65 65 LYS N N 118.451 0.026 1 594 66 66 GLU H H 7.872 0.002 1 595 66 66 GLU HA H 4.157 0.006 1 596 66 66 GLU HB2 H 1.769 0.005 2 597 66 66 GLU HG2 H 2.259 0.004 2 598 66 66 GLU CA C 55.882 0.004 1 599 66 66 GLU CB C 28.350 0.1 1 600 66 66 GLU CG C 36.179 0.1 1 601 66 66 GLU N N 118.805 0.020 1 602 67 67 PRO HA H 4.854 0.001 1 603 67 67 PRO HB3 H 1.912 0.007 2 604 67 67 PRO HG2 H 1.758 0.001 2 605 67 67 PRO HD2 H 3.565 0.02 2 606 67 67 PRO HD3 H 3.445 0.02 2 607 67 67 PRO CA C 62.155 0.003 1 608 67 67 PRO CB C 32.690 0.014 1 609 67 67 PRO CG C 26.091 0.132 1 610 67 67 PRO CD C 50.194 0.095 1 611 68 68 ILE H H 8.235 0.006 1 612 68 68 ILE HA H 4.437 0.007 1 613 68 68 ILE HB H 1.708 0.007 1 614 68 68 ILE HG12 H 0.810 0.005 2 615 68 68 ILE HG2 H 0.618 0.004 1 616 68 68 ILE HD1 H 0.741 0.002 1 617 68 68 ILE CA C 58.971 0.002 1 618 68 68 ILE CB C 41.525 0.009 1 619 68 68 ILE CG1 C 24.796 0.016 1 620 68 68 ILE CG2 C 17.612 0.140 1 621 68 68 ILE CD1 C 15.544 0.001 1 622 68 68 ILE N N 112.686 0.037 1 623 69 69 LYS H H 7.849 0.011 1 624 69 69 LYS HA H 3.941 0.004 1 625 69 69 LYS HB3 H 1.296 0.009 2 626 69 69 LYS HG3 H 0.985 0.002 2 627 69 69 LYS HD3 H 1.264 0.004 2 628 69 69 LYS HE2 H 2.695 0.041 2 629 69 69 LYS CA C 55.060 0.002 1 630 69 69 LYS CB C 32.140 0.1 1 631 69 69 LYS CG C 23.595 0.1 1 632 69 69 LYS CD C 28.147 0.005 1 633 69 69 LYS CE C 41.385 0.003 1 634 69 69 LYS N N 121.199 0.013 1 635 70 70 ASN H H 10.816 0.005 1 636 70 70 ASN HA H 4.222 0.006 1 637 70 70 ASN HB2 H 2.229 0.006 2 638 70 70 ASN HD21 H 7.453 0.02 2 639 70 70 ASN HD22 H 6.909 0.02 2 640 70 70 ASN CA C 53.328 0.001 1 641 70 70 ASN CB C 37.137 0.1 1 642 70 70 ASN N N 126.585 0.025 1 643 70 70 ASN ND2 N 111.439 0.003 1 644 71 71 GLU H H 8.202 0.006 1 645 71 71 GLU HA H 4.653 0.02 1 646 71 71 GLU HB2 H 2.265 0.005 2 647 71 71 GLU HG2 H 1.955 0.007 2 648 71 71 GLU CA C 55.597 0.1 1 649 71 71 GLU CB C 29.780 0.1 1 650 71 71 GLU CG C 37.429 0.002 1 651 71 71 GLU N N 126.223 0.106 1 652 72 72 ALA H H 9.149 0.006 1 653 72 72 ALA HA H 4.232 0.006 1 654 72 72 ALA HB H 1.878 0.006 1 655 72 72 ALA CA C 55.120 0.001 1 656 72 72 ALA CB C 18.506 0.004 1 657 72 72 ALA N N 120.736 0.007 1 658 73 73 ASN H H 7.892 0.011 1 659 73 73 ASN HA H 3.181 0.003 1 660 73 73 ASN HB2 H 1.754 0.002 2 661 73 73 ASN HD21 H 7.364 0.005 2 662 73 73 ASN HD22 H 6.670 0.008 2 663 73 73 ASN CA C 52.331 0.001 1 664 73 73 ASN CB C 34.676 0.059 1 665 73 73 ASN N N 114.744 0.033 1 666 73 73 ASN ND2 N 111.730 0.047 1 667 74 74 ASN H H 8.408 0.009 1 668 74 74 ASN HA H 4.379 0.003 1 669 74 74 ASN HB2 H 3.227 0.002 2 670 74 74 ASN HD21 H 6.560 0.006 2 671 74 74 ASN HD22 H 6.415 0.007 2 672 74 74 ASN CA C 52.767 0.005 1 673 74 74 ASN CB C 38.415 0.005 1 674 74 74 ASN N N 119.796 0.031 1 675 74 74 ASN ND2 N 106.556 0.076 1 676 75 75 GLY H H 7.971 0.003 1 677 75 75 GLY HA2 H 3.627 0.015 2 678 75 75 GLY CA C 45.627 0.006 1 679 75 75 GLY N N 108.891 0.039 1 680 76 76 LEU H H 7.734 0.018 1 681 76 76 LEU HA H 4.311 0.007 1 682 76 76 LEU HB3 H 1.080 0.003 2 683 76 76 LEU HG H 1.055 0.005 1 684 76 76 LEU HD1 H 0.351 0.007 2 685 76 76 LEU CA C 54.599 0.001 1 686 76 76 LEU CB C 41.088 0.066 1 687 76 76 LEU CG C 26.021 0.071 1 688 76 76 LEU CD1 C 25.434 0.1 2 689 76 76 LEU N N 120.602 0.2 1 690 77 77 LYS H H 8.161 0.015 1 691 77 77 LYS HA H 4.450 0.001 1 692 77 77 LYS HB3 H 1.868 0.006 2 693 77 77 LYS HG3 H 1.431 0.008 2 694 77 77 LYS CA C 55.001 0.1 1 695 77 77 LYS CB C 34.700 0.001 1 696 77 77 LYS CG C 24.846 0.005 1 697 77 77 LYS N N 121.982 0.2 1 698 78 78 ASN H H 9.564 0.003 1 699 78 78 ASN HA H 4.667 0.02 1 700 78 78 ASN HB2 H 2.502 0.001 2 701 78 78 ASN HD21 H 7.107 0.004 2 702 78 78 ASN HD22 H 6.197 0.003 2 703 78 78 ASN CA C 54.314 0.1 1 704 78 78 ASN CB C 37.130 0.1 1 705 78 78 ASN N N 124.764 0.018 1 706 78 78 ASN ND2 N 108.659 0.110 1 707 79 79 THR H H 8.190 0.004 1 708 79 79 THR HA H 4.263 0.002 1 709 79 79 THR HB H 4.178 0.002 1 710 79 79 THR HG2 H 1.004 0.009 1 711 79 79 THR CA C 60.774 0.003 1 712 79 79 THR CB C 70.347 0.020 1 713 79 79 THR CG2 C 22.680 0.011 1 714 79 79 THR N N 114.955 0.056 1 715 80 80 ARG H H 9.203 0.006 1 716 80 80 ARG HA H 3.203 0.005 1 717 80 80 ARG HB3 H 1.587 0.02 2 718 80 80 ARG CA C 58.487 0.144 1 719 80 80 ARG CB C 28.909 0.1 1 720 80 80 ARG N N 124.080 0.053 1 721 81 81 GLY H H 8.976 0.005 1 722 81 81 GLY HA2 H 3.443 0.003 2 723 81 81 GLY CA C 45.071 0.002 1 724 81 81 GLY N N 115.741 0.015 1 725 82 82 THR H H 8.070 0.004 1 726 82 82 THR HA H 4.623 0.02 1 727 82 82 THR HB H 4.324 0.005 1 728 82 82 THR HG1 H 5.998 0.001 1 729 82 82 THR HG2 H 1.358 0.005 1 730 82 82 THR CA C 61.694 0.1 1 731 82 82 THR CB C 72.230 0.040 1 732 82 82 THR CG2 C 22.154 0.1 1 733 82 82 THR N N 110.362 0.030 1 734 83 83 LEU H H 7.918 0.008 1 735 83 83 LEU HA H 5.219 0.011 1 736 83 83 LEU HB3 H 0.690 0.005 2 737 83 83 LEU HG H 1.379 0.005 1 738 83 83 LEU HD1 H 0.307 0.006 2 739 83 83 LEU CA C 54.350 0.001 1 740 83 83 LEU CB C 43.519 0.001 1 741 83 83 LEU CG C 30.487 0.003 1 742 83 83 LEU CD1 C 24.244 0.001 2 743 83 83 LEU N N 121.341 0.042 1 744 84 84 ALA H H 8.053 0.007 1 745 84 84 ALA HA H 5.517 0.004 1 746 84 84 ALA HB H 0.559 0.005 1 747 84 84 ALA CA C 49.069 0.001 1 748 84 84 ALA CB C 23.985 0.002 1 749 84 84 ALA N N 121.663 0.010 1 750 85 85 MET H H 7.539 0.006 1 751 85 85 MET HA H 5.241 0.008 1 752 85 85 MET HB2 H 2.078 0.02 2 753 85 85 MET HG2 H 2.199 0.004 2 754 85 85 MET HE H 1.865 0.02 1 755 85 85 MET CA C 52.707 0.098 1 756 85 85 MET CB C 29.801 0.1 1 757 85 85 MET CG C 31.819 0.003 1 758 85 85 MET CE C 16.322 0.1 1 759 85 85 MET N N 115.338 0.030 1 760 86 86 ALA H H 8.287 0.011 1 761 86 86 ALA HA H 4.683 0.006 1 762 86 86 ALA HB H 1.273 0.005 1 763 86 86 ALA CA C 51.207 0.1 1 764 86 86 ALA CB C 19.416 0.007 1 765 86 86 ALA N N 126.558 0.033 1 766 87 87 ARG H H 8.031 0.02 1 767 87 87 ARG HA H 4.634 0.02 1 768 87 87 ARG HB3 H 1.896 0.02 2 769 87 87 ARG HG3 H 1.492 0.005 2 770 87 87 ARG CA C 55.768 0.1 1 771 87 87 ARG CB C 29.722 0.1 1 772 87 87 ARG CG C 25.977 0.005 1 773 87 87 ARG N N 113.623 0.2 1 774 88 88 THR H H 7.892 0.003 1 775 88 88 THR HA H 4.624 0.02 1 776 88 88 THR HB H 4.663 0.02 1 777 88 88 THR HG2 H 1.179 0.008 1 778 88 88 THR CA C 60.554 0.1 1 779 88 88 THR CB C 68.430 0.1 1 780 88 88 THR CG2 C 21.345 0.002 1 781 88 88 THR N N 111.627 0.037 1 782 89 89 GLN H H 8.188 0.005 1 783 89 89 GLN HA H 3.851 0.010 1 784 89 89 GLN HB2 H 1.991 0.005 2 785 89 89 GLN HG2 H 2.319 0.004 2 786 89 89 GLN CA C 58.911 0.002 1 787 89 89 GLN CB C 28.370 0.001 1 788 89 89 GLN CG C 33.749 0.052 1 789 89 89 GLN N N 117.361 0.067 1 790 90 90 ALA H H 7.962 0.008 1 791 90 90 ALA HA H 4.345 0.005 1 792 90 90 ALA HB H 1.162 0.005 1 793 90 90 ALA CA C 49.726 0.110 1 794 90 90 ALA CB C 17.174 0.1 1 795 90 90 ALA N N 122.998 0.015 1 796 91 91 PRO HA H 3.468 0.011 1 797 91 91 PRO HB3 H -0.250 0.008 2 798 91 91 PRO HG2 H 1.432 0.005 2 799 91 91 PRO HD2 H 3.460 0.001 2 800 91 91 PRO HD3 H 3.665 0.02 2 801 91 91 PRO CA C 65.437 0.066 1 802 91 91 PRO CB C 29.969 0.002 1 803 91 91 PRO CG C 27.349 0.002 1 804 91 91 PRO CD C 49.856 0.073 1 805 92 92 HIS H H 7.977 0.006 1 806 92 92 HIS HA H 4.824 0.011 1 807 92 92 HIS HB3 H 2.767 0.004 2 808 92 92 HIS HD2 H 6.808 0.010 1 809 92 92 HIS HE1 H 6.704 0.008 1 810 92 92 HIS CA C 54.201 0.1 1 811 92 92 HIS CB C 28.309 0.003 1 812 92 92 HIS CD2 C 118.436 0.042 1 813 92 92 HIS CE1 C 137.993 0.049 1 814 92 92 HIS N N 118.470 0.054 1 815 93 93 SER H H 6.374 0.003 1 816 93 93 SER HA H 4.380 0.002 1 817 93 93 SER HB3 H 3.329 0.003 2 818 93 93 SER HG H 6.016 0.002 1 819 93 93 SER CA C 57.696 0.003 1 820 93 93 SER CB C 65.924 0.063 1 821 93 93 SER N N 108.425 0.038 1 822 94 94 ALA H H 8.543 0.011 1 823 94 94 ALA HA H 4.276 0.003 1 824 94 94 ALA HB H 1.395 0.002 1 825 94 94 ALA CA C 54.173 0.007 1 826 94 94 ALA CB C 20.366 0.003 1 827 94 94 ALA N N 130.109 0.030 1 828 95 95 THR H H 8.925 0.004 1 829 95 95 THR HA H 4.722 0.014 1 830 95 95 THR HB H 3.959 0.001 1 831 95 95 THR HG2 H 0.963 0.002 1 832 95 95 THR CA C 59.725 0.1 1 833 95 95 THR CB C 70.157 0.002 1 834 95 95 THR CG2 C 21.575 0.003 1 835 95 95 THR N N 110.794 0.019 1 836 96 96 ALA H H 7.954 0.007 1 837 96 96 ALA HA H 4.427 0.007 1 838 96 96 ALA HB H 0.557 0.006 1 839 96 96 ALA CA C 51.536 0.086 1 840 96 96 ALA CB C 23.216 0.004 1 841 96 96 ALA N N 121.615 0.019 1 842 97 97 GLN H H 7.866 0.002 1 843 97 97 GLN HA H 4.629 0.02 1 844 97 97 GLN HB2 H 2.011 0.003 2 845 97 97 GLN CA C 57.388 0.1 1 846 97 97 GLN CB C 30.757 0.003 1 847 97 97 GLN N N 115.548 0.060 1 848 98 98 PHE H H 7.623 0.005 1 849 98 98 PHE HA H 5.788 0.010 1 850 98 98 PHE HB3 H 3.106 0.008 2 851 98 98 PHE HD1 H 7.101 0.001 3 852 98 98 PHE HD2 H 7.101 0.001 3 853 98 98 PHE HE1 H 6.517 0.02 3 854 98 98 PHE HE2 H 6.517 0.02 3 855 98 98 PHE HZ H 6.254 0.02 1 856 98 98 PHE CA C 54.655 0.004 1 857 98 98 PHE CB C 43.225 0.003 1 858 98 98 PHE CD1 C 132.003 0.060 3 859 98 98 PHE CE1 C 129.321 0.031 3 860 98 98 PHE CZ C 129.636 0.1 1 861 98 98 PHE N N 117.593 0.021 1 862 99 99 PHE H H 9.518 0.007 1 863 99 99 PHE HA H 5.732 0.005 1 864 99 99 PHE HB3 H 2.493 0.008 2 865 99 99 PHE HD1 H 6.485 0.02 3 866 99 99 PHE HD2 H 6.485 0.02 3 867 99 99 PHE HE1 H 7.140 0.005 3 868 99 99 PHE HE2 H 7.140 0.005 3 869 99 99 PHE HZ H 6.683 0.02 1 870 99 99 PHE CA C 55.049 0.002 1 871 99 99 PHE CB C 44.020 0.001 1 872 99 99 PHE CD1 C 132.065 0.050 3 873 99 99 PHE CE1 C 131.264 0.019 3 874 99 99 PHE CZ C 130.365 0.1 1 875 99 99 PHE N N 116.226 0.014 1 876 100 100 ILE H H 9.136 0.009 1 877 100 100 ILE HA H 4.827 0.007 1 878 100 100 ILE HB H 1.580 0.002 1 879 100 100 ILE HG12 H 0.826 0.008 2 880 100 100 ILE HG2 H 0.553 0.02 1 881 100 100 ILE HD1 H 0.723 0.008 1 882 100 100 ILE CA C 59.349 0.1 1 883 100 100 ILE CB C 39.669 0.002 1 884 100 100 ILE CG1 C 26.884 0.005 1 885 100 100 ILE CG2 C 15.853 0.008 1 886 100 100 ILE CD1 C 12.907 0.004 1 887 100 100 ILE N N 117.687 0.036 1 888 101 101 ASN H H 8.877 0.004 1 889 101 101 ASN HA H 4.459 0.013 1 890 101 101 ASN HB2 H 2.636 0.008 2 891 101 101 ASN HD21 H 8.022 0.010 2 892 101 101 ASN HD22 H 7.289 0.009 2 893 101 101 ASN CA C 55.733 0.1 1 894 101 101 ASN CB C 39.926 0.039 1 895 101 101 ASN N N 126.524 0.025 1 896 101 101 ASN ND2 N 118.361 0.055 1 897 102 102 VAL H H 7.700 0.003 1 898 102 102 VAL HA H 4.411 0.002 1 899 102 102 VAL HB H 2.132 0.006 1 900 102 102 VAL HG2 H 0.645 0.007 2 901 102 102 VAL CA C 61.907 0.1 1 902 102 102 VAL CB C 30.370 0.1 1 903 102 102 VAL CG2 C 18.421 0.006 2 904 102 102 VAL N N 117.660 0.041 1 905 103 103 VAL H H 7.753 0.006 1 906 103 103 VAL HA H 4.353 0.002 1 907 103 103 VAL HB H 2.136 0.001 1 908 103 103 VAL HG2 H 0.630 0.002 2 909 103 103 VAL CA C 59.659 0.143 1 910 103 103 VAL CB C 35.510 0.1 1 911 103 103 VAL CG2 C 17.857 0.003 2 912 103 103 VAL N N 116.637 0.023 1 913 104 104 ASP H H 8.171 0.005 1 914 104 104 ASP HA H 4.255 0.003 1 915 104 104 ASP HB2 H 2.678 0.003 2 916 104 104 ASP CA C 55.500 0.1 1 917 104 104 ASP CB C 39.088 0.004 1 918 104 104 ASP N N 118.510 0.033 1 919 105 105 ASN H H 8.352 0.008 1 920 105 105 ASN HA H 5.079 0.028 1 921 105 105 ASN HB2 H 2.412 0.013 2 922 105 105 ASN HD21 H 9.381 0.005 2 923 105 105 ASN HD22 H 6.963 0.009 2 924 105 105 ASN CA C 51.529 0.001 1 925 105 105 ASN CB C 39.135 0.1 1 926 105 105 ASN N N 128.132 0.053 1 927 105 105 ASN ND2 N 117.122 0.066 1 928 106 106 ASP H H 8.203 0.007 1 929 106 106 ASP HA H 4.271 0.002 1 930 106 106 ASP HB2 H 2.565 0.007 2 931 106 106 ASP CA C 56.787 0.1 1 932 106 106 ASP CB C 39.805 0.017 1 933 106 106 ASP N N 121.636 0.023 1 934 107 107 PHE H H 7.388 0.007 1 935 107 107 PHE HA H 4.498 0.002 1 936 107 107 PHE HB3 H 2.987 0.010 2 937 107 107 PHE HD1 H 7.146 0.001 3 938 107 107 PHE HD2 H 7.146 0.001 3 939 107 107 PHE HE1 H 7.204 0.005 3 940 107 107 PHE HE2 H 7.204 0.005 3 941 107 107 PHE HZ H 6.743 0.02 1 942 107 107 PHE CA C 57.395 0.190 1 943 107 107 PHE CB C 36.780 0.1 1 944 107 107 PHE CD1 C 131.483 0.047 3 945 107 107 PHE CE1 C 131.714 0.035 3 946 107 107 PHE CZ C 130.513 0.1 1 947 107 107 PHE N N 114.525 0.051 1 948 108 108 LEU H H 7.163 0.007 1 949 108 108 LEU HA H 4.466 0.003 1 950 108 108 LEU HB3 H 1.659 0.007 2 951 108 108 LEU HG H 0.543 0.059 1 952 108 108 LEU HD1 H 0.641 0.083 2 953 108 108 LEU CA C 54.478 0.1 1 954 108 108 LEU CB C 42.099 0.002 1 955 108 108 LEU CG C 25.477 0.004 1 956 108 108 LEU CD1 C 26.729 0.002 2 957 108 108 LEU N N 121.576 0.024 1 958 109 109 ASN H H 7.312 0.004 1 959 109 109 ASN HA H 5.149 0.011 1 960 109 109 ASN HB2 H 2.895 0.004 2 961 109 109 ASN HD21 H 7.971 0.003 2 962 109 109 ASN HD22 H 7.667 0.004 2 963 109 109 ASN CA C 52.970 0.087 1 964 109 109 ASN CB C 38.119 0.003 1 965 109 109 ASN N N 116.121 0.038 1 966 109 109 ASN ND2 N 115.209 0.059 1 967 110 110 PHE H H 8.825 0.005 1 968 110 110 PHE HA H 4.252 0.002 1 969 110 110 PHE HB3 H 2.573 0.006 2 970 110 110 PHE HD1 H 7.368 0.004 3 971 110 110 PHE HD2 H 7.368 0.004 3 972 110 110 PHE HZ H 6.761 0.02 1 973 110 110 PHE CA C 59.055 0.005 1 974 110 110 PHE CB C 39.793 0.007 1 975 110 110 PHE CD1 C 132.475 0.069 3 976 110 110 PHE CZ C 128.294 0.1 1 977 110 110 PHE N N 124.182 0.024 1 978 111 111 SER H H 9.456 0.003 1 979 111 111 SER HA H 4.179 0.002 1 980 111 111 SER HB3 H 3.507 0.005 2 981 111 111 SER CA C 57.521 0.007 1 982 111 111 SER CB C 64.617 0.053 1 983 111 111 SER N N 122.136 0.020 1 984 112 112 GLY H H 5.514 0.004 1 985 112 112 GLY HA2 H 3.014 0.004 2 986 112 112 GLY CA C 45.378 0.003 1 987 112 112 GLY N N 110.435 0.028 1 988 113 113 GLU H H 7.862 0.004 1 989 113 113 GLU HA H 2.647 0.009 1 990 113 113 GLU HB2 H 1.630 0.010 2 991 113 113 GLU HG2 H 1.347 0.005 2 992 113 113 GLU CA C 54.970 0.1 1 993 113 113 GLU CB C 26.663 0.010 1 994 113 113 GLU CG C 35.749 0.002 1 995 113 113 GLU N N 118.926 0.051 1 996 114 114 SER H H 7.621 0.008 1 997 114 114 SER HA H 4.625 0.02 1 998 114 114 SER CA C 56.279 0.1 1 999 114 114 SER N N 119.323 0.034 1 1000 115 115 LEU H H 8.745 0.02 1 1001 115 115 LEU HA H 4.117 0.004 1 1002 115 115 LEU HB3 H 1.567 0.001 2 1003 115 115 LEU HG H 1.665 0.002 1 1004 115 115 LEU HD1 H 0.871 0.007 2 1005 115 115 LEU CA C 58.960 0.1 1 1006 115 115 LEU CB C 41.125 0.004 1 1007 115 115 LEU CG C 26.730 0.001 1 1008 115 115 LEU CD1 C 24.142 0.002 2 1009 115 115 LEU N N 122.373 0.2 1 1010 116 116 GLN H H 8.292 0.002 1 1011 116 116 GLN HA H 4.262 0.006 1 1012 116 116 GLN HB2 H 1.878 0.003 2 1013 116 116 GLN HG2 H 2.322 0.005 2 1014 116 116 GLN CA C 57.127 0.004 1 1015 116 116 GLN CB C 28.197 0.1 1 1016 116 116 GLN CG C 33.722 0.052 1 1017 116 116 GLN N N 114.490 0.051 1 1018 117 117 GLY H H 7.832 0.004 1 1019 117 117 GLY HA2 H 4.032 0.003 2 1020 117 117 GLY CA C 45.541 0.001 1 1021 117 117 GLY N N 109.729 0.068 1 1022 118 118 TRP H H 7.801 0.009 1 1023 118 118 TRP HA H 4.314 0.006 1 1024 118 118 TRP HB2 H 2.995 0.02 2 1025 118 118 TRP HD1 H 6.942 0.011 1 1026 118 118 TRP HE1 H 9.891 0.004 1 1027 118 118 TRP HE3 H 7.864 0.002 1 1028 118 118 TRP HH2 H 7.234 0.006 1 1029 118 118 TRP CA C 62.294 0.072 1 1030 118 118 TRP CB C 30.167 0.1 1 1031 118 118 TRP CD1 C 126.798 0.077 1 1032 118 118 TRP CE3 C 121.210 0.065 1 1033 118 118 TRP CH2 C 124.463 0.092 1 1034 118 118 TRP N N 123.807 0.059 1 1035 118 118 TRP NE1 N 126.181 0.010 1 1036 119 119 GLY H H 7.438 0.006 1 1037 119 119 GLY HA2 H 3.502 0.001 2 1038 119 119 GLY CA C 45.319 0.003 1 1039 119 119 GLY N N 124.815 0.027 1 1040 120 120 TYR H H 8.281 0.008 1 1041 120 120 TYR HA H 5.202 0.011 1 1042 120 120 TYR HB3 H 3.029 0.006 2 1043 120 120 TYR HD1 H 7.713 0.02 3 1044 120 120 TYR HD2 H 7.713 0.02 3 1045 120 120 TYR HE1 H 6.828 0.008 3 1046 120 120 TYR HE2 H 6.828 0.008 3 1047 120 120 TYR CA C 57.319 0.003 1 1048 120 120 TYR CB C 39.739 0.001 1 1049 120 120 TYR CD2 C 133.826 0.035 3 1050 120 120 TYR CE2 C 117.777 0.086 3 1051 120 120 TYR N N 119.720 0.048 1 1052 121 121 CYS H H 9.818 0.007 1 1053 121 121 CYS HA H 4.239 0.004 1 1054 121 121 CYS HB2 H 3.071 0.005 2 1055 121 121 CYS CA C 59.697 0.058 1 1056 121 121 CYS CB C 28.010 0.1 1 1057 121 121 CYS N N 126.117 0.035 1 1058 122 122 VAL H H 9.382 0.007 1 1059 122 122 VAL HA H 4.563 0.001 1 1060 122 122 VAL HB H 1.838 0.005 1 1061 122 122 VAL HG2 H 0.728 0.011 2 1062 122 122 VAL CA C 62.650 0.1 1 1063 122 122 VAL CB C 31.479 0.002 1 1064 122 122 VAL CG2 C 20.584 0.1 2 1065 122 122 VAL N N 106.168 0.027 1 1066 123 123 PHE H H 7.842 0.011 1 1067 123 123 PHE HA H 4.861 0.002 1 1068 123 123 PHE HB3 H 2.344 0.002 2 1069 123 123 PHE HZ H 6.006 0.02 1 1070 123 123 PHE CA C 54.939 0.008 1 1071 123 123 PHE CB C 41.640 0.1 1 1072 123 123 PHE CZ C 129.866 0.1 1 1073 123 123 PHE N N 118.398 0.034 1 1074 124 124 ALA H H 7.327 0.005 1 1075 124 124 ALA HA H 3.650 0.008 1 1076 124 124 ALA HB H 0.403 0.005 1 1077 124 124 ALA CA C 50.759 0.152 1 1078 124 124 ALA CB C 22.635 0.003 1 1079 124 124 ALA N N 124.412 0.031 1 1080 125 125 GLU H H 8.223 0.006 1 1081 125 125 GLU HA H 4.771 0.002 1 1082 125 125 GLU HB2 H 1.834 0.002 2 1083 125 125 GLU HG2 H 1.905 0.012 2 1084 125 125 GLU CA C 54.651 0.1 1 1085 125 125 GLU CB C 32.770 0.1 1 1086 125 125 GLU CG C 34.441 0.001 1 1087 125 125 GLU N N 115.272 0.030 1 1088 126 126 VAL H H 8.786 0.025 1 1089 126 126 VAL HA H 3.909 0.007 1 1090 126 126 VAL HB H 1.962 0.001 1 1091 126 126 VAL HG2 H 0.621 0.009 2 1092 126 126 VAL CA C 63.265 0.002 1 1093 126 126 VAL CB C 31.810 0.1 1 1094 126 126 VAL CG2 C 21.176 0.1 2 1095 126 126 VAL N N 123.948 0.018 1 1096 127 127 VAL H H 9.096 0.007 1 1097 127 127 VAL HA H 4.350 0.004 1 1098 127 127 VAL HB H 2.020 0.003 1 1099 127 127 VAL HG2 H 0.640 0.004 2 1100 127 127 VAL CA C 61.494 0.004 1 1101 127 127 VAL CB C 32.482 0.005 1 1102 127 127 VAL CG2 C 19.034 0.002 2 1103 127 127 VAL N N 123.644 0.117 1 1104 128 128 ASP H H 7.719 0.010 1 1105 128 128 ASP HA H 4.922 0.005 1 1106 128 128 ASP HB2 H 2.532 0.004 2 1107 128 128 ASP CA C 54.401 0.001 1 1108 128 128 ASP CB C 43.049 0.002 1 1109 128 128 ASP N N 121.165 0.055 1 1110 129 129 GLY H H 8.276 0.003 1 1111 129 129 GLY HA2 H 3.939 0.004 2 1112 129 129 GLY CA C 45.761 0.004 1 1113 129 129 GLY N N 110.821 0.011 1 1114 130 130 MET H H 8.945 0.008 1 1115 130 130 MET HA H 4.468 0.007 1 1116 130 130 MET HB2 H 1.932 0.003 2 1117 130 130 MET HG2 H 2.377 0.009 2 1118 130 130 MET HE H 1.770 0.002 1 1119 130 130 MET CA C 55.953 0.092 1 1120 130 130 MET CB C 28.771 0.002 1 1121 130 130 MET CG C 32.999 0.002 1 1122 130 130 MET CE C 15.674 0.001 1 1123 130 130 MET N N 122.991 0.021 1 1124 131 131 ASP H H 8.924 0.004 1 1125 131 131 ASP HA H 4.245 0.005 1 1126 131 131 ASP HB2 H 2.509 0.002 2 1127 131 131 ASP CA C 56.639 0.1 1 1128 131 131 ASP CB C 38.678 0.004 1 1129 131 131 ASP N N 117.183 0.037 1 1130 132 132 VAL H H 7.222 0.012 1 1131 132 132 VAL HA H 3.439 0.001 1 1132 132 132 VAL HB H 2.302 0.002 1 1133 132 132 VAL HG2 H 0.919 0.006 2 1134 132 132 VAL CA C 66.015 0.002 1 1135 132 132 VAL CB C 30.781 0.002 1 1136 132 132 VAL CG2 C 21.000 0.1 2 1137 132 132 VAL N N 124.340 0.012 1 1138 133 133 VAL H H 7.367 0.013 1 1139 133 133 VAL HA H 3.018 0.003 1 1140 133 133 VAL HB H 2.389 0.003 1 1141 133 133 VAL HG2 H 0.905 0.005 2 1142 133 133 VAL CA C 67.076 0.003 1 1143 133 133 VAL CB C 30.820 0.001 1 1144 133 133 VAL CG2 C 22.684 0.1 2 1145 133 133 VAL N N 121.730 0.034 1 1146 134 134 ASP H H 8.411 0.005 1 1147 134 134 ASP HA H 4.250 0.02 1 1148 134 134 ASP HB2 H 2.550 0.02 2 1149 134 134 ASP CA C 56.263 0.1 1 1150 134 134 ASP CB C 39.812 0.1 1 1151 134 134 ASP N N 117.555 0.010 1 1152 135 135 LYS H H 7.418 0.009 1 1153 135 135 LYS HA H 4.001 0.006 1 1154 135 135 LYS HB3 H 1.871 0.004 2 1155 135 135 LYS HG3 H 1.422 0.004 2 1156 135 135 LYS HD3 H 1.652 0.004 2 1157 135 135 LYS HE2 H 2.854 0.02 2 1158 135 135 LYS CA C 58.908 0.006 1 1159 135 135 LYS CB C 32.010 0.001 1 1160 135 135 LYS CG C 24.492 0.003 1 1161 135 135 LYS CD C 28.815 0.1 1 1162 135 135 LYS CE C 41.813 0.1 1 1163 135 135 LYS N N 122.646 0.078 1 1164 136 136 ILE H H 8.075 0.015 1 1165 136 136 ILE HA H 3.062 0.010 1 1166 136 136 ILE HB H 1.430 0.004 1 1167 136 136 ILE HG12 H 0.137 0.010 2 1168 136 136 ILE HG2 H 0.318 0.004 1 1169 136 136 ILE HD1 H 0.173 0.042 1 1170 136 136 ILE CA C 65.307 0.079 1 1171 136 136 ILE CB C 37.299 0.002 1 1172 136 136 ILE CG1 C 27.787 0.006 1 1173 136 136 ILE CG2 C 17.215 0.003 1 1174 136 136 ILE CD1 C 12.944 0.1 1 1175 136 136 ILE N N 121.613 0.017 1 1176 137 137 LYS H H 7.976 0.008 1 1177 137 137 LYS HA H 3.744 0.009 1 1178 137 137 LYS HB3 H 1.405 0.004 2 1179 137 137 LYS HG3 H 0.963 0.002 2 1180 137 137 LYS HD3 H 1.538 0.004 2 1181 137 137 LYS HE2 H 2.993 0.008 2 1182 137 137 LYS CA C 57.888 0.1 1 1183 137 137 LYS CB C 31.355 0.005 1 1184 137 137 LYS CG C 22.496 0.003 1 1185 137 137 LYS CD C 29.572 0.1 1 1186 137 137 LYS CE C 41.668 0.003 1 1187 137 137 LYS N N 113.499 0.018 1 1188 138 138 GLY H H 6.858 0.004 1 1189 138 138 GLY HA2 H 4.195 0.008 2 1190 138 138 GLY CA C 44.181 0.001 1 1191 138 138 GLY N N 104.829 0.046 1 1192 139 139 VAL H H 7.220 0.006 1 1193 139 139 VAL HA H 4.083 0.011 1 1194 139 139 VAL HB H 2.327 0.004 1 1195 139 139 VAL HG2 H 0.828 0.004 2 1196 139 139 VAL CA C 61.744 0.004 1 1197 139 139 VAL CB C 32.850 0.1 1 1198 139 139 VAL CG2 C 16.106 0.005 2 1199 139 139 VAL N N 116.189 0.010 1 1200 140 140 ALA H H 8.262 0.007 1 1201 140 140 ALA HA H 4.282 0.005 1 1202 140 140 ALA HB H 1.315 0.005 1 1203 140 140 ALA CA C 52.850 0.1 1 1204 140 140 ALA CB C 18.372 0.003 1 1205 140 140 ALA N N 123.097 0.048 1 1206 141 141 THR H H 8.278 0.005 1 1207 141 141 THR HA H 4.925 0.004 1 1208 141 141 THR HB H 3.740 0.005 1 1209 141 141 THR HG2 H 0.965 0.001 1 1210 141 141 THR CA C 59.382 0.242 1 1211 141 141 THR CB C 73.286 0.001 1 1212 141 141 THR CG2 C 20.522 0.1 1 1213 141 141 THR N N 113.326 0.082 1 1214 142 142 GLY H H 8.484 0.007 1 1215 142 142 GLY HA2 H 4.210 0.007 2 1216 142 142 GLY CA C 45.172 0.005 1 1217 142 142 GLY N N 107.299 0.026 1 1218 143 143 ARG H H 8.185 0.004 1 1219 143 143 ARG HA H 4.797 0.007 1 1220 143 143 ARG HB3 H 1.652 0.005 2 1221 143 143 ARG HG3 H 1.470 0.010 2 1222 143 143 ARG HD2 H 3.057 0.010 2 1223 143 143 ARG CA C 55.200 0.1 1 1224 143 143 ARG CB C 31.351 0.006 1 1225 143 143 ARG CG C 27.032 0.004 1 1226 143 143 ARG CD C 43.092 0.002 1 1227 143 143 ARG N N 120.230 0.044 1 1228 144 144 SER H H 8.427 0.011 1 1229 144 144 SER HA H 4.466 0.02 1 1230 144 144 SER HB3 H 3.652 0.002 2 1231 144 144 SER CA C 56.856 0.1 1 1232 144 144 SER CB C 63.174 0.004 1 1233 144 144 SER N N 119.429 0.038 1 1234 145 145 GLY H H 8.902 0.012 1 1235 145 145 GLY HA2 H 3.493 0.02 2 1236 145 145 GLY CA C 46.686 0.1 1 1237 145 145 GLY N N 117.736 0.057 1 1238 146 146 MET H H 8.827 0.02 1 1239 146 146 MET HA H 4.315 0.02 1 1240 146 146 MET CA C 55.431 0.1 1 1241 146 146 MET N N 125.723 0.2 1 1242 147 147 HIS H H 8.010 0.008 1 1243 147 147 HIS HA H 4.424 0.02 1 1244 147 147 HIS HB2 H 3.004 0.02 2 1245 147 147 HIS HB3 H 2.994 0.004 2 1246 147 147 HIS HD2 H 7.066 0.010 1 1247 147 147 HIS HE1 H 7.688 0.026 1 1248 147 147 HIS CA C 56.075 0.1 1 1249 147 147 HIS CB C 31.593 0.037 1 1250 147 147 HIS CD2 C 119.974 0.112 1 1251 147 147 HIS CE1 C 138.308 0.041 1 1252 147 147 HIS N N 121.581 0.015 1 1253 148 148 GLN H H 8.681 0.004 1 1254 148 148 GLN HA H 4.470 0.02 1 1255 148 148 GLN HB2 H 1.731 0.016 2 1256 148 148 GLN HG2 H 2.087 0.005 2 1257 148 148 GLN HE21 H 7.491 0.015 2 1258 148 148 GLN HE22 H 6.632 0.004 2 1259 148 148 GLN CA C 54.464 0.1 1 1260 148 148 GLN CB C 31.691 0.009 1 1261 148 148 GLN CG C 33.524 0.003 1 1262 148 148 GLN N N 121.305 0.022 1 1263 148 148 GLN NE2 N 112.598 0.007 1 1264 149 149 ASP H H 8.635 0.002 1 1265 149 149 ASP HB2 H 2.839 0.006 2 1266 149 149 ASP CB C 39.479 0.1 1 1267 149 149 ASP N N 117.085 0.039 1 1268 150 150 VAL H H 8.470 0.004 1 1269 150 150 VAL HA H 4.379 0.007 1 1270 150 150 VAL HB H 1.755 0.003 1 1271 150 150 VAL HG2 H 0.788 0.003 2 1272 150 150 VAL CA C 59.168 0.002 1 1273 150 150 VAL CB C 33.080 0.001 1 1274 150 150 VAL CG2 C 21.984 0.1 2 1275 150 150 VAL N N 120.313 0.034 1 1276 151 151 PRO HA H 4.414 0.002 1 1277 151 151 PRO HB3 H 2.139 0.001 2 1278 151 151 PRO HG2 H 2.267 0.005 2 1279 151 151 PRO HD2 H 3.454 0.004 2 1280 151 151 PRO HD3 H 3.889 0.02 2 1281 151 151 PRO CA C 63.936 0.1 1 1282 151 151 PRO CB C 32.176 0.1 1 1283 151 151 PRO CG C 28.620 0.001 1 1284 151 151 PRO CD C 51.282 0.089 1 1285 152 152 LYS H H 8.169 0.007 1 1286 152 152 LYS HA H 3.871 0.002 1 1287 152 152 LYS HB3 H 1.701 0.004 2 1288 152 152 LYS HG3 H 1.097 0.005 2 1289 152 152 LYS HD3 H 1.481 0.002 2 1290 152 152 LYS HE2 H 2.755 0.003 2 1291 152 152 LYS CA C 58.601 0.003 1 1292 152 152 LYS CB C 31.785 0.003 1 1293 152 152 LYS CG C 24.946 0.004 1 1294 152 152 LYS CD C 28.161 0.045 1 1295 152 152 LYS CE C 41.411 0.002 1 1296 152 152 LYS N N 125.675 0.052 1 1297 153 153 GLU H H 7.960 0.007 1 1298 153 153 GLU HA H 4.395 0.02 1 1299 153 153 GLU HB2 H 1.783 0.003 2 1300 153 153 GLU HG2 H 2.066 0.001 2 1301 153 153 GLU CA C 54.216 0.1 1 1302 153 153 GLU CB C 30.738 0.002 1 1303 153 153 GLU CG C 36.119 0.004 1 1304 153 153 GLU N N 119.081 0.047 1 1305 154 154 ASP H H 8.149 0.004 1 1306 154 154 ASP HA H 4.232 0.003 1 1307 154 154 ASP HB2 H 2.357 0.002 2 1308 154 154 ASP CA C 56.100 0.1 1 1309 154 154 ASP CB C 40.540 0.1 1 1310 154 154 ASP N N 121.884 0.094 1 1311 155 155 VAL H H 10.043 0.005 1 1312 155 155 VAL HA H 4.439 0.001 1 1313 155 155 VAL HB H 2.226 0.009 1 1314 155 155 VAL HG2 H 0.936 0.002 2 1315 155 155 VAL CA C 62.311 0.040 1 1316 155 155 VAL CB C 31.469 0.002 1 1317 155 155 VAL CG2 C 19.525 0.003 2 1318 155 155 VAL N N 129.777 0.020 1 1319 156 156 ILE H H 8.252 0.009 1 1320 156 156 ILE HA H 4.412 0.001 1 1321 156 156 ILE HB H 1.377 0.006 1 1322 156 156 ILE HG12 H 0.557 0.006 2 1323 156 156 ILE HG2 H 0.628 0.02 1 1324 156 156 ILE HD1 H 0.762 0.005 1 1325 156 156 ILE CA C 60.685 0.002 1 1326 156 156 ILE CB C 42.914 0.002 1 1327 156 156 ILE CG1 C 28.310 0.001 1 1328 156 156 ILE CG2 C 16.378 0.006 1 1329 156 156 ILE CD1 C 13.017 0.005 1 1330 156 156 ILE N N 125.807 0.077 1 1331 157 157 ILE H H 9.168 0.006 1 1332 157 157 ILE HA H 3.679 0.008 1 1333 157 157 ILE HB H 2.004 0.007 1 1334 157 157 ILE HG12 H 0.337 0.007 2 1335 157 157 ILE HG2 H 0.351 0.003 1 1336 157 157 ILE HD1 H -0.055 0.003 1 1337 157 157 ILE CA C 62.505 0.002 1 1338 157 157 ILE CB C 36.372 0.003 1 1339 157 157 ILE CG1 C 27.821 0.003 1 1340 157 157 ILE CG2 C 18.285 0.005 1 1341 157 157 ILE CD1 C 11.840 0.085 1 1342 157 157 ILE N N 126.581 0.030 1 1343 158 158 GLU H H 8.910 0.005 1 1344 158 158 GLU HA H 4.040 0.002 1 1345 158 158 GLU HB2 H 1.982 0.003 2 1346 158 158 GLU HG2 H 2.047 0.02 2 1347 158 158 GLU CA C 58.906 0.1 1 1348 158 158 GLU CB C 29.998 0.1 1 1349 158 158 GLU CG C 36.278 0.1 1 1350 158 158 GLU N N 130.185 0.033 1 1351 159 159 SER H H 7.772 0.002 1 1352 159 159 SER HA H 4.399 0.001 1 1353 159 159 SER HB3 H 3.852 0.002 2 1354 159 159 SER CA C 57.505 0.016 1 1355 159 159 SER CB C 64.403 0.006 1 1356 159 159 SER N N 108.037 0.010 1 1357 160 160 VAL H H 7.681 0.012 1 1358 160 160 VAL HA H 5.175 0.008 1 1359 160 160 VAL HB H 1.851 0.008 1 1360 160 160 VAL HG2 H 0.787 0.007 2 1361 160 160 VAL CA C 60.565 0.003 1 1362 160 160 VAL CB C 35.015 0.141 1 1363 160 160 VAL CG2 C 22.474 0.001 2 1364 160 160 VAL N N 119.790 0.022 1 1365 161 161 THR H H 8.817 0.017 1 1366 161 161 THR HA H 4.662 0.002 1 1367 161 161 THR HB H 3.896 0.007 1 1368 161 161 THR HG2 H 1.126 0.008 1 1369 161 161 THR CA C 61.452 0.1 1 1370 161 161 THR CB C 70.781 0.009 1 1371 161 161 THR CG2 C 21.527 0.005 1 1372 161 161 THR N N 122.628 0.020 1 1373 162 162 VAL H H 9.075 0.005 1 1374 162 162 VAL HA H 4.487 0.011 1 1375 162 162 VAL HB H 1.976 0.001 1 1376 162 162 VAL HG2 H 0.722 0.003 2 1377 162 162 VAL CA C 61.757 0.1 1 1378 162 162 VAL CB C 32.482 0.003 1 1379 162 162 VAL CG2 C 20.914 0.1 2 1380 162 162 VAL N N 129.304 0.025 1 1381 163 163 SER H H 8.727 0.003 1 1382 163 163 SER HA H 4.601 0.02 1 1383 163 163 SER HB3 H 3.673 0.003 2 1384 163 163 SER CA C 57.521 0.1 1 1385 163 163 SER CB C 64.409 0.006 1 1386 163 163 SER N N 123.979 0.028 1 1387 164 164 GLU H H 8.235 0.006 1 1388 164 164 GLU HA H 4.082 0.006 1 1389 164 164 GLU HB2 H 1.788 0.003 2 1390 164 164 GLU HG2 H 2.084 0.011 2 1391 164 164 GLU CA C 58.133 0.003 1 1392 164 164 GLU CB C 30.543 0.1 1 1393 164 164 GLU CG C 36.206 0.1 1 1394 164 164 GLU N N 128.961 0.067 1 stop_ save_