data_6108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of GlgS protein from E. coli ; _BMRB_accession_number 6108 _BMRB_flat_file_name bmr6108.str _Entry_type original _Submission_date 2004-02-20 _Accession_date 2004-02-23 _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 Kozlov G. . . 2 Gehring K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 370 "13C chemical shifts" 188 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-30 original author . stop_ _Original_release_date 2004-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of GlgS from Escherichia coli suggests a role in protein-protein interactions' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15161493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov G. . . 2 Elias D. . . 3 Cygler M. . . 4 Gehring K. . . stop_ _Journal_abbreviation 'BMC Biol.' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10 _Page_last 10 _Year 2004 _Details . loop_ _Keyword 'all-helical domain' 'Structural Genomics' stop_ save_ ################################## # Molecular system description # ################################## save_system_glgS _Saveframe_category molecular_system _Mol_system_name 'Glycogen synthesis protein glgS' _Abbreviation_common glgS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label glgS $glgS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_glgS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common glgS _Abbreviation_common glgS _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MDHSLNSLNNFDFLARSFAR MHAEGRPVDILAVTGNMDEE HRTWFCARYAWYCQQMMQAR ELELEH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 ASP 23 3 HIS 24 4 SER 25 5 LEU 26 6 ASN 27 7 SER 28 8 LEU 29 9 ASN 30 10 ASN 31 11 PHE 32 12 ASP 33 13 PHE 34 14 LEU 35 15 ALA 36 16 ARG 37 17 SER 38 18 PHE 39 19 ALA 40 20 ARG 41 21 MET 42 22 HIS 43 23 ALA 44 24 GLU 45 25 GLY 46 26 ARG 47 27 PRO 48 28 VAL 49 29 ASP 50 30 ILE 51 31 LEU 52 32 ALA 53 33 VAL 54 34 THR 55 35 GLY 56 36 ASN 57 37 MET 58 38 ASP 59 39 GLU 60 40 GLU 61 41 HIS 62 42 ARG 63 43 THR 64 44 TRP 65 45 PHE 66 46 CYS 67 47 ALA 68 48 ARG 69 49 TYR 70 50 ALA 71 51 TRP 72 52 TYR 73 53 CYS 74 54 GLN 75 55 GLN 76 56 MET 77 57 MET 78 58 GLN 79 59 ALA 80 60 ARG 81 61 GLU 82 62 LEU 83 63 GLU 84 64 LEU 85 65 GLU 86 66 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 1RRZ "Solution Structure Of Glgs Protein From E. Coli" 100.00 86 100.00 100.00 1.83e-56 DBJ BAA16577 "predicted glycogen synthesis protein [Escherichia coli str. K-12 substr. W3110]" 76.74 66 100.00 100.00 1.64e-41 DBJ BAB37354 "glycogen biosynthesis protein GlgS [Escherichia coli O157:H7 str. Sakai]" 76.74 66 98.48 98.48 5.74e-41 DBJ BAG78852 "glycogen biosynthesis protein [Escherichia coli SE11]" 76.74 66 100.00 100.00 1.64e-41 DBJ BAI27331 "predicted glycogen synthesis protein [Escherichia coli O26:H11 str. 11368]" 76.74 66 100.00 100.00 1.64e-41 DBJ BAI32446 "predicted glycogen synthesis protein [Escherichia coli O103:H2 str. 12009]" 76.74 66 100.00 100.00 1.64e-41 EMBL CAA77940 "GlgS [Escherichia coli K-12]" 76.74 66 100.00 100.00 1.64e-41 EMBL CAP77523 "glycogen synthesis protein glgS [Escherichia coli LF82]" 76.74 66 98.48 98.48 5.74e-41 EMBL CAQ33386 "predicted glycogen synthesis protein [Escherichia coli BL21(DE3)]" 76.74 66 100.00 100.00 1.64e-41 EMBL CAR00010 "putative glycogen synthesis protein [Escherichia coli IAI1]" 76.74 66 100.00 100.00 1.64e-41 EMBL CAR04675 "putative glycogen synthesis protein [Escherichia coli S88]" 76.74 66 98.48 98.48 5.74e-41 GB AAC76085 "motility and biofilm regulator [Escherichia coli str. K-12 substr. MG1655]" 76.74 66 100.00 100.00 1.64e-41 GB AAG58183 "glycogen biosynthesis, rpoS dependent [Escherichia coli O157:H7 str. EDL933]" 76.74 68 98.48 98.48 6.05e-41 GB AAN44566 "glycogen biosynthesis protein GlgS [Shigella flexneri 2a str. 301]" 76.74 66 98.48 100.00 7.21e-41 GB AAN82242 "Glycogen synthesis protein glgS [Escherichia coli CFT073]" 76.74 68 98.48 98.48 6.05e-41 GB AAP18379 "glycogen biosynthesis protein GlgS [Shigella flexneri 2a str. 2457T]" 76.74 66 98.48 100.00 7.21e-41 REF NP_289624 "glycogen synthesis protein GlgS [Escherichia coli O157:H7 str. EDL933]" 76.74 68 98.48 98.48 6.05e-41 REF NP_311958 "glycogen synthesis protein GlgS [Escherichia coli O157:H7 str. Sakai]" 76.74 66 98.48 98.48 5.74e-41 REF NP_417521 "motility and biofilm regulator [Escherichia coli str. K-12 substr. MG1655]" 76.74 66 100.00 100.00 1.64e-41 REF NP_708859 "glycogen synthesis protein GlgS [Shigella flexneri 2a str. 301]" 76.74 66 98.48 100.00 7.21e-41 REF NP_755668 "glycogen synthesis protein GlgS [Escherichia coli CFT073]" 76.74 68 98.48 98.48 6.05e-41 SP A7ZRT0 "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli E24377A]" 76.74 66 100.00 100.00 1.64e-41 SP A8A4K4 "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli HS]" 76.74 66 100.00 100.00 1.64e-41 SP B1IRR7 "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli ATCC 8739]" 76.74 66 100.00 100.00 1.64e-41 SP B1LF40 "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli SMS-3-5]" 76.74 66 98.48 98.48 5.74e-41 SP B1XG54 "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli str. K-12 substr. DH10B]" 76.74 66 100.00 100.00 1.64e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $glgS 'E. coli' 562 Eubacteria . 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 $glgS 'recombinant technology' . . . . . 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 $glgS 1 mM '[U-13C; U-15N]' 'potassium phosphate' 5 mM . DTT 1 mM . 'sodium azide' 0.1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $glgS 1 mM . 'potassium phosphate' 5 mM . DTT 1 mM . 'sodium azide' 0.1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $glgS 1 mM . 'potassium phosphate' 5 mM . DTT 1 mM . 'sodium azide' 0.1 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task collection processing stop_ _Details 'Bruker Biospin' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details Wuthrich save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task 'structure solution' stop_ _Details Guentert save_ save_Xplor-NIH _Saveframe_category software _Name Xplor-NIH _Version 2.9.2 loop_ _Task refinement stop_ _Details Clore save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 n/a temperature 298 0.5 K 'ionic strength' 5 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name glgS _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 . 22 ASP CA C 54.1 0.20 1 2 . 22 ASP HA H 4.65 0.01 1 3 . 22 ASP CB C 41.3 0.20 1 4 . 22 ASP HB2 H 2.63 0.01 2 5 . 22 ASP HB3 H 2.77 0.01 2 6 . 22 ASP C C 175.7 0.20 1 7 . 23 HIS N N 122.5 0.25 1 8 . 23 HIS H H 8.50 0.01 1 9 . 23 HIS CA C 56.4 0.20 1 10 . 23 HIS HA H 4.63 0.01 1 11 . 23 HIS CB C 30.1 0.20 1 12 . 23 HIS HB2 H 3.04 0.01 2 13 . 23 HIS HB3 H 3.26 0.01 2 14 . 23 HIS HD2 H 8.00 0.01 1 15 . 23 HIS HE1 H 7.08 0.01 1 16 . 23 HIS C C 175.4 0.20 1 17 . 24 SER N N 117.7 0.25 1 18 . 24 SER H H 8.49 0.01 1 19 . 24 SER CA C 59.1 0.20 1 20 . 24 SER HA H 4.38 0.01 1 21 . 24 SER CB C 63.8 0.20 1 22 . 24 SER HB2 H 3.96 0.01 1 23 . 24 SER HB3 H 3.96 0.01 1 24 . 24 SER C C 174.9 0.20 1 25 . 25 LEU N N 124.3 0.25 1 26 . 25 LEU H H 8.31 0.01 1 27 . 25 LEU CA C 56.3 0.20 1 28 . 25 LEU HA H 4.20 0.01 1 29 . 25 LEU CB C 41.7 0.20 1 30 . 25 LEU HB2 H 1.59 0.01 1 31 . 25 LEU HB3 H 1.59 0.01 1 32 . 25 LEU HG H 1.59 0.01 1 33 . 25 LEU HD1 H 0.79 0.01 2 34 . 25 LEU HD2 H 0.87 0.01 2 35 . 25 LEU C C 177.6 0.20 1 36 . 26 ASN N N 118.5 0.25 1 37 . 26 ASN H H 8.35 0.01 1 38 . 26 ASN CA C 54.3 0.20 1 39 . 26 ASN HA H 4.63 0.01 1 40 . 26 ASN CB C 38.5 0.20 1 41 . 26 ASN HB2 H 2.80 0.01 1 42 . 26 ASN HB3 H 2.80 0.01 1 43 . 26 ASN HD21 H 6.97 0.01 2 44 . 26 ASN HD22 H 7.68 0.01 2 45 . 26 ASN C C 176.0 0.20 1 46 . 27 SER N N 116.1 0.25 1 47 . 27 SER H H 8.03 0.01 1 48 . 27 SER CA C 59.6 0.20 1 49 . 27 SER HA H 4.34 0.01 1 50 . 27 SER CB C 63.5 0.20 1 51 . 27 SER HB2 H 3.91 0.01 1 52 . 27 SER HB3 H 3.91 0.01 1 53 . 27 SER C C 175.6 0.20 1 54 . 28 LEU N N 123.1 0.25 1 55 . 28 LEU H H 8.25 0.01 1 56 . 28 LEU CA C 57.1 0.20 1 57 . 28 LEU HA H 4.20 0.01 1 58 . 28 LEU CB C 41.3 0.20 1 59 . 28 LEU HB2 H 1.36 0.01 2 60 . 28 LEU HB3 H 1.58 0.01 2 61 . 28 LEU HG H 1.46 0.01 1 62 . 28 LEU HD1 H 0.33 0.01 2 63 . 28 LEU HD2 H 0.47 0.01 2 64 . 28 LEU C C 178.4 0.20 1 65 . 29 ASN N N 118.7 0.25 1 66 . 29 ASN H H 8.30 0.01 1 67 . 29 ASN CA C 55.7 0.20 1 68 . 29 ASN HA H 4.36 0.01 1 69 . 29 ASN CB C 38.2 0.20 1 70 . 29 ASN HB2 H 2.87 0.01 1 71 . 29 ASN HB3 H 2.87 0.01 1 72 . 29 ASN HD21 H 6.93 0.01 2 73 . 29 ASN HD22 H 7.71 0.01 2 74 . 30 ASN N N 119.5 0.25 1 75 . 30 ASN H H 8.28 0.01 1 76 . 30 ASN CA C 55.7 0.20 1 77 . 30 ASN HA H 4.70 0.01 1 78 . 30 ASN CB C 38.1 0.20 1 79 . 30 ASN HB2 H 2.79 0.01 2 80 . 30 ASN HB3 H 2.78 0.01 2 81 . 30 ASN HD21 H 6.96 0.01 2 82 . 30 ASN HD22 H 7.67 0.01 2 83 . 30 ASN C C 178.3 0.20 1 84 . 31 PHE N N 119.8 0.25 1 85 . 31 PHE H H 8.24 0.01 1 86 . 31 PHE CA C 61.7 0.20 1 87 . 31 PHE HA H 4.67 0.01 1 88 . 31 PHE CB C 39.5 0.20 1 89 . 31 PHE HB2 H 3.51 0.01 2 90 . 31 PHE HB3 H 3.65 0.01 2 91 . 31 PHE HD1 H 7.38 0.01 3 92 . 31 PHE HE1 H 7.23 0.01 3 93 . 31 PHE C C 177.9 0.20 1 94 . 32 ASP N N 122.3 0.25 1 95 . 32 ASP H H 8.93 0.01 1 96 . 32 ASP CA C 59.1 0.20 1 97 . 32 ASP HA H 4.77 0.01 1 98 . 32 ASP CB C 43.0 0.20 1 99 . 32 ASP HB2 H 3.23 0.01 1 100 . 32 ASP HB3 H 3.23 0.01 1 101 . 32 ASP C C 177.2 0.20 1 102 . 33 PHE N N 118.8 0.25 1 103 . 33 PHE H H 8.25 0.01 1 104 . 33 PHE CA C 61.2 0.20 1 105 . 33 PHE HA H 4.28 0.01 1 106 . 33 PHE CB C 38.7 0.20 1 107 . 33 PHE HB2 H 3.30 0.01 2 108 . 33 PHE HB3 H 3.43 0.01 2 109 . 33 PHE HD1 H 7.26 0.01 3 110 . 33 PHE HE1 H 7.21 0.01 3 111 . 33 PHE C C 179.0 0.20 1 112 . 34 LEU N N 122.7 0.25 1 113 . 34 LEU H H 8.25 0.01 1 114 . 34 LEU CA C 58.1 0.20 1 115 . 34 LEU HA H 3.91 0.01 1 116 . 34 LEU CB C 42.4 0.20 1 117 . 34 LEU HB2 H 1.93 0.01 2 118 . 34 LEU HB3 H 2.10 0.01 2 119 . 34 LEU HG H 1.78 0.01 1 120 . 34 LEU HD1 H 0.73 0.01 2 121 . 34 LEU HD2 H 0.78 0.01 2 122 . 34 LEU C C 177.9 0.20 1 123 . 35 ALA N N 123.2 0.25 1 124 . 35 ALA H H 8.61 0.01 1 125 . 35 ALA CA C 56.5 0.20 1 126 . 35 ALA HA H 4.01 0.01 1 127 . 35 ALA HB H 1.38 0.01 1 128 . 35 ALA CB C 17.0 0.20 1 129 . 35 ALA C C 179.0 0.20 1 130 . 36 ARG N N 119.1 0.25 1 131 . 36 ARG H H 8.33 0.01 1 132 . 36 ARG CA C 59.8 0.20 1 133 . 36 ARG HA H 3.13 0.01 1 134 . 36 ARG CB C 30.1 0.20 1 135 . 36 ARG HB2 H 1.43 0.01 1 136 . 36 ARG HB3 H 1.43 0.01 1 137 . 36 ARG HG2 H 0.78 0.01 2 138 . 36 ARG HG3 H 1.08 0.01 2 139 . 36 ARG HD2 H 2.98 0.01 1 140 . 36 ARG HD3 H 2.98 0.01 1 141 . 36 ARG C C 178.4 0.20 1 142 . 37 SER N N 116.5 0.25 1 143 . 37 SER H H 8.05 0.01 1 144 . 37 SER CA C 62.3 0.20 1 145 . 37 SER HA H 4.06 0.01 1 146 . 37 SER CB C 62.7 0.20 1 147 . 37 SER HB2 H 3.63 0.01 2 148 . 37 SER HB3 H 3.83 0.01 2 149 . 37 SER C C 177.2 0.20 1 150 . 38 PHE N N 121.8 0.25 1 151 . 38 PHE H H 8.68 0.01 1 152 . 38 PHE CA C 60.7 0.20 1 153 . 38 PHE HA H 4.71 0.01 1 154 . 38 PHE CB C 38.1 0.20 1 155 . 38 PHE HB2 H 3.33 0.01 1 156 . 38 PHE HB3 H 3.33 0.01 1 157 . 38 PHE HZ H 7.02 0.01 1 158 . 38 PHE HD1 H 7.38 0.01 3 159 . 38 PHE HE1 H 7.31 0.01 3 160 . 38 PHE C C 178.6 0.20 1 161 . 39 ALA N N 126.0 0.25 1 162 . 39 ALA H H 8.68 0.01 1 163 . 39 ALA CA C 55.7 0.20 1 164 . 39 ALA HA H 4.40 0.01 1 165 . 39 ALA HB H 1.56 0.01 1 166 . 39 ALA CB C 19.8 0.20 1 167 . 39 ALA C C 179.1 0.20 1 168 . 40 ARG N N 120.2 0.25 1 169 . 40 ARG H H 8.16 0.01 1 170 . 40 ARG CA C 59.3 0.20 1 171 . 40 ARG HA H 4.08 0.01 1 172 . 40 ARG CB C 29.2 0.20 1 173 . 40 ARG HB2 H 1.89 0.01 2 174 . 40 ARG HB3 H 2.06 0.01 2 175 . 40 ARG HG2 H 1.58 0.01 2 176 . 40 ARG HG3 H 1.68 0.01 2 177 . 40 ARG HD2 H 3.23 0.01 1 178 . 40 ARG HD3 H 3.23 0.01 1 179 . 40 ARG C C 178.2 0.20 1 180 . 41 MET N N 118.1 0.25 1 181 . 41 MET H H 7.65 0.01 1 182 . 41 MET CA C 59.6 0.20 1 183 . 41 MET HA H 4.08 0.01 1 184 . 41 MET CB C 32.5 0.20 1 185 . 41 MET HB2 H 2.05 0.01 2 186 . 41 MET HB3 H 2.04 0.01 2 187 . 41 MET HG2 H 2.43 0.01 2 188 . 41 MET HG3 H 2.53 0.01 2 189 . 41 MET C C 177.8 0.20 1 190 . 42 HIS N N 120.3 0.25 1 191 . 42 HIS H H 8.39 0.01 1 192 . 42 HIS CA C 59.9 0.20 1 193 . 42 HIS HA H 4.40 0.01 1 194 . 42 HIS CB C 29.7 0.20 1 195 . 42 HIS HB2 H 3.63 0.01 2 196 . 42 HIS HB3 H 3.73 0.01 2 197 . 42 HIS HD2 H 8.00 0.01 1 198 . 42 HIS HE1 H 6.03 0.01 1 199 . 42 HIS C C 179.5 0.20 1 200 . 43 ALA N N 125.1 0.25 1 201 . 43 ALA H H 8.80 0.01 1 202 . 43 ALA CA C 55.1 0.20 1 203 . 43 ALA HA H 4.13 0.01 1 204 . 43 ALA HB H 1.58 0.01 1 205 . 43 ALA CB C 18.3 0.20 1 206 . 43 ALA C C 179.0 0.20 1 207 . 44 GLU N N 116.0 0.25 1 208 . 44 GLU H H 7.72 0.01 1 209 . 44 GLU CA C 56.3 0.20 1 210 . 44 GLU HA H 4.29 0.01 1 211 . 44 GLU CB C 29.8 0.20 1 212 . 44 GLU HB2 H 2.13 0.01 1 213 . 44 GLU HB3 H 2.13 0.01 1 214 . 44 GLU HG2 H 2.30 0.01 2 215 . 44 GLU HG3 H 2.56 0.01 2 216 . 44 GLU C C 176.6 0.20 1 217 . 45 GLY N N 108.2 0.25 1 218 . 45 GLY H H 7.93 0.01 1 219 . 45 GLY CA C 45.3 0.20 1 220 . 45 GLY HA2 H 4.21 0.01 2 221 . 45 GLY HA3 H 3.73 0.01 2 222 . 45 GLY C C 174.4 0.20 1 223 . 46 ARG N N 121.4 0.25 1 224 . 46 ARG H H 8.08 0.01 1 225 . 46 ARG CA C 53.2 0.20 1 226 . 46 ARG HA H 4.73 0.01 1 227 . 46 ARG HB2 H 1.53 0.01 2 228 . 46 ARG HB3 H 1.68 0.01 2 229 . 46 ARG HG2 H 1.83 0.01 1 230 . 46 ARG HG3 H 1.83 0.01 1 231 . 46 ARG HD2 H 3.20 0.01 1 232 . 46 ARG HD3 H 3.20 0.01 1 233 . 47 PRO CA C 63.1 0.20 1 234 . 47 PRO HA H 4.53 0.01 1 235 . 47 PRO CB C 31.7 0.20 1 236 . 47 PRO HB2 H 2.03 0.01 2 237 . 47 PRO HB3 H 2.23 0.01 2 238 . 47 PRO HG2 H 2.15 0.01 1 239 . 47 PRO HG3 H 2.15 0.01 1 240 . 47 PRO HD2 H 3.63 0.01 2 241 . 47 PRO HD3 H 3.75 0.01 2 242 . 47 PRO C C 176.8 0.20 1 243 . 48 VAL N N 121.4 0.25 1 244 . 48 VAL H H 8.38 0.01 1 245 . 48 VAL CA C 61.3 0.20 1 246 . 48 VAL HA H 4.16 0.01 1 247 . 48 VAL CB C 34.7 0.20 1 248 . 48 VAL HB H 1.98 0.01 1 249 . 48 VAL HG1 H 0.67 0.01 2 250 . 48 VAL HG2 H 0.93 0.01 2 251 . 48 VAL C C 174.7 0.20 1 252 . 49 ASP N N 126.1 0.25 1 253 . 49 ASP H H 8.47 0.01 1 254 . 49 ASP CA C 52.3 0.20 1 255 . 49 ASP HA H 4.78 0.01 1 256 . 49 ASP CB C 40.3 0.20 1 257 . 49 ASP HB2 H 2.50 0.01 2 258 . 49 ASP HB3 H 2.90 0.01 2 259 . 49 ASP C C 176.2 0.20 1 260 . 50 ILE N N 125.1 0.25 1 261 . 50 ILE H H 8.21 0.01 1 262 . 50 ILE CA C 61.3 0.20 1 263 . 50 ILE HA H 3.70 0.01 1 264 . 50 ILE CB C 38.1 0.20 1 265 . 50 ILE HB H 1.63 0.01 1 266 . 50 ILE HG2 H 0.78 0.01 1 267 . 50 ILE HG12 H 1.31 0.01 2 268 . 50 ILE HG13 H 1.13 0.01 2 269 . 50 ILE HD1 H 0.28 0.01 1 270 . 50 ILE C C 177.5 0.20 1 271 . 51 LEU N N 123.6 0.25 1 272 . 51 LEU H H 8.02 0.01 1 273 . 51 LEU CA C 57.3 0.20 1 274 . 51 LEU HA H 4.06 0.01 1 275 . 51 LEU CB C 40.3 0.20 1 276 . 51 LEU HB2 H 1.49 0.01 2 277 . 51 LEU HB3 H 1.86 0.01 2 278 . 51 LEU HG H 1.65 0.01 1 279 . 51 LEU HD1 H 0.83 0.01 2 280 . 51 LEU HD2 H 0.96 0.01 2 281 . 51 LEU C C 179.4 0.20 1 282 . 52 ALA N N 122.5 0.25 1 283 . 52 ALA H H 7.46 0.01 1 284 . 52 ALA CA C 54.3 0.20 1 285 . 52 ALA HA H 4.10 0.01 1 286 . 52 ALA HB H 1.38 0.01 1 287 . 52 ALA CB C 18.3 0.20 1 288 . 52 ALA C C 180.4 0.20 1 289 . 53 VAL N N 115.0 0.25 1 290 . 53 VAL H H 7.61 0.01 1 291 . 53 VAL CA C 64.2 0.20 1 292 . 53 VAL HA H 3.93 0.01 1 293 . 53 VAL CB C 32.3 0.20 1 294 . 53 VAL HB H 1.97 0.01 1 295 . 53 VAL HG1 H 0.56 0.01 2 296 . 53 VAL HG2 H 0.66 0.01 2 297 . 53 VAL C C 177.5 0.20 1 298 . 54 THR N N 107.8 0.25 1 299 . 54 THR H H 7.64 0.01 1 300 . 54 THR CA C 62.4 0.20 1 301 . 54 THR HA H 4.23 0.01 1 302 . 54 THR CB C 70.1 0.20 1 303 . 54 THR HB H 4.38 0.01 1 304 . 54 THR HG2 H 1.20 0.01 1 305 . 54 THR C C 177.1 0.20 1 306 . 55 GLY N N 110.8 0.25 1 307 . 55 GLY H H 7.80 0.01 1 308 . 55 GLY CA C 47.3 0.20 1 309 . 55 GLY HA2 H 3.91 0.01 1 310 . 55 GLY HA3 H 3.91 0.01 1 311 . 55 GLY C C 174.0 0.20 1 312 . 56 ASN N N 116.6 0.25 1 313 . 56 ASN H H 8.05 0.01 1 314 . 56 ASN CA C 52.5 0.20 1 315 . 56 ASN HA H 4.93 0.01 1 316 . 56 ASN CB C 38.8 0.20 1 317 . 56 ASN HB2 H 2.66 0.01 2 318 . 56 ASN HB3 H 2.89 0.01 2 319 . 56 ASN HD21 H 6.93 0.01 2 320 . 56 ASN HD22 H 7.54 0.01 2 321 . 56 ASN C C 175.0 0.20 1 322 . 57 MET N N 119.6 0.25 1 323 . 57 MET H H 7.42 0.01 1 324 . 57 MET CA C 55.8 0.20 1 325 . 57 MET HA H 4.53 0.01 1 326 . 57 MET CB C 35.1 0.20 1 327 . 57 MET HB2 H 2.03 0.01 1 328 . 57 MET HB3 H 2.03 0.01 1 329 . 57 MET HG2 H 2.48 0.01 1 330 . 57 MET HG3 H 2.48 0.01 1 331 . 57 MET C C 175.7 0.20 1 332 . 58 ASP N N 121.2 0.25 1 333 . 58 ASP H H 8.49 0.01 1 334 . 58 ASP CA C 53.3 0.20 1 335 . 58 ASP HA H 4.65 0.01 1 336 . 58 ASP CB C 40.6 0.20 1 337 . 58 ASP HB2 H 2.83 0.01 2 338 . 58 ASP HB3 H 3.18 0.01 2 339 . 58 ASP C C 175.8 0.20 1 340 . 59 GLU N N 121.6 0.25 1 341 . 59 GLU H H 8.77 0.01 1 342 . 59 GLU CA C 60.5 0.20 1 343 . 59 GLU HA H 3.95 0.01 1 344 . 59 GLU CB C 29.6 0.20 1 345 . 59 GLU HB2 H 2.06 0.01 2 346 . 59 GLU HB3 H 2.16 0.01 2 347 . 59 GLU HG2 H 2.36 0.01 1 348 . 59 GLU HG3 H 2.36 0.01 1 349 . 59 GLU C C 178.6 0.20 1 350 . 60 GLU N N 120.0 0.25 1 351 . 60 GLU H H 8.79 0.01 1 352 . 60 GLU CA C 59.7 0.20 1 353 . 60 GLU HA H 4.07 0.01 1 354 . 60 GLU CB C 29.3 0.20 1 355 . 60 GLU HB2 H 1.88 0.01 1 356 . 60 GLU HB3 H 1.88 0.01 1 357 . 60 GLU HG2 H 2.06 0.01 2 358 . 60 GLU HG3 H 2.23 0.01 2 359 . 60 GLU C C 179.4 0.20 1 360 . 61 HIS N N 118.3 0.25 1 361 . 61 HIS H H 8.30 0.01 1 362 . 61 HIS CA C 60.7 0.20 1 363 . 61 HIS HA H 4.35 0.01 1 364 . 61 HIS CB C 28.7 0.20 1 365 . 61 HIS HB2 H 3.09 0.01 1 366 . 61 HIS HB3 H 3.09 0.01 1 367 . 61 HIS HD2 H 8.21 0.01 1 368 . 61 HIS HE1 H 6.54 0.01 1 369 . 61 HIS C C 176.4 0.20 1 370 . 62 ARG N N 122.7 0.25 1 371 . 62 ARG H H 9.10 0.01 1 372 . 62 ARG CA C 60.7 0.20 1 373 . 62 ARG HA H 4.26 0.01 1 374 . 62 ARG CB C 30.3 0.20 1 375 . 62 ARG HB2 H 2.00 0.01 2 376 . 62 ARG HB3 H 2.06 0.01 2 377 . 62 ARG HG2 H 1.68 0.01 1 378 . 62 ARG HG3 H 1.68 0.01 1 379 . 62 ARG HD2 H 3.25 0.01 1 380 . 62 ARG HD3 H 3.25 0.01 1 381 . 62 ARG C C 178.5 0.20 1 382 . 63 THR N N 116.6 0.25 1 383 . 63 THR H H 8.61 0.01 1 384 . 63 THR CA C 66.9 0.20 1 385 . 63 THR HA H 3.97 0.01 1 386 . 63 THR CB C 68.8 0.20 1 387 . 63 THR HB H 4.33 0.01 1 388 . 63 THR HG2 H 1.33 0.01 1 389 . 63 THR C C 176.9 0.20 1 390 . 64 TRP N N 123.9 0.25 1 391 . 64 TRP H H 7.86 0.01 1 392 . 64 TRP CA C 61.9 0.20 1 393 . 64 TRP HA H 4.19 0.01 1 394 . 64 TRP CB C 29.5 0.20 1 395 . 64 TRP HB2 H 3.40 0.01 1 396 . 64 TRP HB3 H 3.40 0.01 1 397 . 64 TRP HD1 H 7.27 0.01 1 398 . 64 TRP HE1 H 10.25 0.01 1 399 . 64 TRP HZ3 H 6.53 0.01 1 400 . 64 TRP HZ2 H 7.48 0.01 1 401 . 64 TRP HH2 H 7.21 0.01 1 402 . 64 TRP C C 177.8 0.20 1 403 . 65 PHE N N 120.9 0.25 1 404 . 65 PHE H H 9.44 0.01 1 405 . 65 PHE CA C 62.7 0.20 1 406 . 65 PHE HA H 3.84 0.01 1 407 . 65 PHE CB C 40.2 0.20 1 408 . 65 PHE HB2 H 3.43 0.01 1 409 . 65 PHE HB3 H 3.43 0.01 1 410 . 65 PHE HZ H 7.27 0.01 1 411 . 65 PHE HD1 H 7.53 0.01 3 412 . 65 PHE HE1 H 7.01 0.01 3 413 . 65 PHE C C 177.2 0.20 1 414 . 66 CYS N N 117.4 0.25 1 415 . 66 CYS H H 8.91 0.01 1 416 . 66 CYS CA C 65.2 0.20 1 417 . 66 CYS HA H 4.03 0.01 1 418 . 66 CYS CB C 26.6 0.20 1 419 . 66 CYS HB2 H 2.95 0.01 2 420 . 66 CYS HB3 H 3.11 0.01 2 421 . 66 CYS C C 177.3 0.20 1 422 . 67 ALA N N 123.8 0.25 1 423 . 67 ALA H H 7.75 0.01 1 424 . 67 ALA CA C 54.9 0.20 1 425 . 67 ALA HA H 4.20 0.01 1 426 . 67 ALA HB H 1.38 0.01 1 427 . 67 ALA CB C 17.5 0.20 1 428 . 67 ALA C C 180.1 0.20 1 429 . 68 ARG N N 121.1 0.25 1 430 . 68 ARG H H 8.10 0.01 1 431 . 68 ARG CA C 56.8 0.20 1 432 . 68 ARG HA H 3.78 0.01 1 433 . 68 ARG CB C 28.4 0.20 1 434 . 68 ARG HB2 H 1.35 0.01 2 435 . 68 ARG HB3 H 1.50 0.01 2 436 . 68 ARG HG2 H 0.93 0.01 1 437 . 68 ARG HG3 H 0.93 0.01 1 438 . 68 ARG C C 177.7 0.20 1 439 . 69 TYR N N 120.2 0.25 1 440 . 69 TYR H H 8.74 0.01 1 441 . 69 TYR CA C 61.4 0.20 1 442 . 69 TYR HA H 4.22 0.01 1 443 . 69 TYR CB C 38.3 0.20 1 444 . 69 TYR HB2 H 2.63 0.01 2 445 . 69 TYR HB3 H 2.91 0.01 2 446 . 69 TYR HE1 H 6.54 0.01 3 447 . 69 TYR HD1 H 7.23 0.01 3 448 . 69 TYR C C 176.9 0.20 1 449 . 70 ALA N N 122.8 0.25 1 450 . 70 ALA H H 8.05 0.01 1 451 . 70 ALA CA C 55.8 0.20 1 452 . 70 ALA HA H 3.77 0.01 1 453 . 70 ALA HB H 1.53 0.01 1 454 . 70 ALA CB C 17.7 0.20 1 455 . 70 ALA C C 179.8 0.20 1 456 . 71 TRP N N 121.7 0.25 1 457 . 71 TRP H H 7.99 0.01 1 458 . 71 TRP CA C 61.5 0.20 1 459 . 71 TRP HA H 4.18 0.01 1 460 . 71 TRP CB C 28.1 0.20 1 461 . 71 TRP HB2 H 3.16 0.01 2 462 . 71 TRP HB3 H 3.25 0.01 2 463 . 71 TRP HD1 H 6.77 0.01 1 464 . 71 TRP HE1 H 10.02 0.01 1 465 . 71 TRP HZ3 H 6.70 0.01 1 466 . 71 TRP HZ2 H 7.35 0.01 1 467 . 71 TRP HH2 H 7.11 0.01 1 468 . 71 TRP C C 178.7 0.20 1 469 . 72 TYR N N 118.9 0.25 1 470 . 72 TYR H H 8.66 0.01 1 471 . 72 TYR CA C 62.5 0.20 1 472 . 72 TYR HA H 3.98 0.01 1 473 . 72 TYR CB C 38.5 0.20 1 474 . 72 TYR HB2 H 2.83 0.01 2 475 . 72 TYR HB3 H 2.94 0.01 2 476 . 72 TYR HE1 H 7.03 0.01 3 477 . 72 TYR HD1 H 7.08 0.01 3 478 . 72 TYR C C 178.8 0.20 1 479 . 73 CYS N N 118.3 0.25 1 480 . 73 CYS H H 8.46 0.01 1 481 . 73 CYS CA C 64.9 0.20 1 482 . 73 CYS HA H 3.97 0.01 1 483 . 73 CYS CB C 26.5 0.20 1 484 . 73 CYS HB2 H 2.38 0.01 2 485 . 73 CYS HB3 H 2.83 0.01 2 486 . 73 CYS C C 176.9 0.20 1 487 . 74 GLN N N 119.2 0.25 1 488 . 74 GLN H H 7.64 0.01 1 489 . 74 GLN CA C 58.5 0.20 1 490 . 74 GLN HA H 3.96 0.01 1 491 . 74 GLN CB C 27.9 0.20 1 492 . 74 GLN HB2 H 2.03 0.01 1 493 . 74 GLN HB3 H 2.03 0.01 1 494 . 74 GLN HG2 H 2.23 0.01 2 495 . 74 GLN HG3 H 2.36 0.01 2 496 . 74 GLN HE21 H 6.75 0.01 2 497 . 74 GLN HE22 H 7.30 0.01 2 498 . 74 GLN C C 178.1 0.20 1 499 . 75 GLN N N 118.8 0.25 1 500 . 75 GLN H H 7.82 0.01 1 501 . 75 GLN CA C 58.1 0.20 1 502 . 75 GLN HA H 3.74 0.01 1 503 . 75 GLN CB C 28.5 0.20 1 504 . 75 GLN HB2 H 1.65 0.01 2 505 . 75 GLN HB3 H 2.02 0.01 2 506 . 75 GLN HG2 H 1.92 0.01 1 507 . 75 GLN HG3 H 1.92 0.01 1 508 . 75 GLN HE21 H 6.30 0.01 2 509 . 75 GLN HE22 H 6.34 0.01 2 510 . 75 GLN C C 178.6 0.20 1 511 . 76 MET N N 118.0 0.25 1 512 . 76 MET H H 8.22 0.01 1 513 . 76 MET CA C 58.1 0.20 1 514 . 76 MET HA H 4.23 0.01 1 515 . 76 MET CB C 32.5 0.20 1 516 . 76 MET HB2 H 1.98 0.01 1 517 . 76 MET HB3 H 1.98 0.01 1 518 . 76 MET HG2 H 2.63 0.01 2 519 . 76 MET HG3 H 2.79 0.01 2 520 . 76 MET C C 177.8 0.20 1 521 . 77 MET N N 119.4 0.25 1 522 . 77 MET H H 7.82 0.01 1 523 . 77 MET CA C 57.1 0.20 1 524 . 77 MET HA H 4.38 0.01 1 525 . 77 MET CB C 32.5 0.20 1 526 . 77 MET HB2 H 2.13 0.01 1 527 . 77 MET HB3 H 2.13 0.01 1 528 . 77 MET HG2 H 2.65 0.01 2 529 . 77 MET HG3 H 2.72 0.01 2 530 . 77 MET C C 177.3 0.20 1 531 . 78 GLN N N 119.8 0.25 1 532 . 78 GLN H H 7.86 0.01 1 533 . 78 GLN CA C 57.1 0.20 1 534 . 78 GLN HA H 4.23 0.01 1 535 . 78 GLN CB C 28.8 0.20 1 536 . 78 GLN HB2 H 2.08 0.01 1 537 . 78 GLN HB3 H 2.08 0.01 1 538 . 78 GLN HG2 H 2.40 0.01 1 539 . 78 GLN HG3 H 2.40 0.01 1 540 . 78 GLN HE21 H 6.82 0.01 2 541 . 78 GLN HE22 H 7.46 0.01 2 542 . 78 GLN C C 176.4 0.20 1 543 . 79 ALA N N 123.4 0.25 1 544 . 79 ALA H H 7.96 0.01 1 545 . 79 ALA CA C 53.3 0.20 1 546 . 79 ALA HA H 4.23 0.01 1 547 . 79 ALA HB H 1.45 0.01 1 548 . 79 ALA CB C 18.5 0.20 1 549 . 79 ALA C C 178.1 0.20 1 550 . 80 ARG N N 119.6 0.25 1 551 . 80 ARG H H 7.99 0.01 1 552 . 80 ARG CA C 57.0 0.20 1 553 . 80 ARG HA H 4.26 0.01 1 554 . 80 ARG CB C 30.5 0.20 1 555 . 80 ARG HB2 H 1.83 0.01 2 556 . 80 ARG HB3 H 1.95 0.01 2 557 . 80 ARG HG2 H 1.68 0.01 1 558 . 80 ARG HG3 H 1.68 0.01 1 559 . 80 ARG HD2 H 3.26 0.01 1 560 . 80 ARG HD3 H 3.26 0.01 1 561 . 80 ARG C C 176.9 0.20 1 562 . 81 GLU N N 120.7 0.25 1 563 . 81 GLU H H 8.22 0.01 1 564 . 81 GLU CA C 57.3 0.20 1 565 . 81 GLU HA H 4.19 0.01 1 566 . 81 GLU CB C 29.7 0.20 1 567 . 81 GLU HB2 H 2.04 0.01 1 568 . 81 GLU HB3 H 2.04 0.01 1 569 . 81 GLU HG2 H 2.29 0.01 1 570 . 81 GLU HG3 H 2.29 0.01 1 571 . 81 GLU C C 176.9 0.20 1 572 . 82 LEU N N 121.7 0.25 1 573 . 82 LEU H H 8.02 0.01 1 574 . 82 LEU CA C 55.7 0.20 1 575 . 82 LEU HA H 4.30 0.01 1 576 . 82 LEU CB C 42.3 0.20 1 577 . 82 LEU HB2 H 1.60 0.01 2 578 . 82 LEU HB3 H 1.71 0.01 2 579 . 82 LEU HG H 1.43 0.01 1 580 . 82 LEU HD1 H 0.88 0.01 1 581 . 82 LEU HD2 H 0.88 0.01 1 582 . 82 LEU C C 177.5 0.20 1 583 . 83 GLU N N 121.3 0.25 1 584 . 83 GLU H H 8.16 0.01 1 585 . 83 GLU CA C 56.6 0.20 1 586 . 83 GLU HA H 4.28 0.01 1 587 . 83 GLU CB C 29.9 0.20 1 588 . 83 GLU HB2 H 2.05 0.01 1 589 . 83 GLU HB3 H 2.05 0.01 1 590 . 83 GLU HG2 H 2.33 0.01 1 591 . 83 GLU HG3 H 2.33 0.01 1 592 . 83 GLU C C 176.3 0.20 1 593 . 84 LEU N N 122.8 0.25 1 594 . 84 LEU H H 8.07 0.01 1 595 . 84 LEU CA C 55.1 0.20 1 596 . 84 LEU HA H 4.36 0.01 1 597 . 84 LEU CB C 42.6 0.20 1 598 . 84 LEU HB2 H 1.68 0.01 1 599 . 84 LEU HB3 H 1.68 0.01 1 600 . 84 LEU HG H 1.58 0.01 1 601 . 84 LEU HD1 H 0.88 0.01 2 602 . 84 LEU HD2 H 0.95 0.01 2 603 . 84 LEU C C 177.1 0.20 1 604 . 85 GLU N N 122.0 0.25 1 605 . 85 GLU H H 8.25 0.01 1 606 . 85 GLU CA C 56.7 0.20 1 607 . 85 GLU HA H 4.26 0.01 1 608 . 85 GLU CB C 30.1 0.20 1 609 . 85 GLU HB2 H 1.93 0.01 2 610 . 85 GLU HB3 H 2.03 0.01 2 611 . 85 GLU HG2 H 2.29 0.01 1 612 . 85 GLU HG3 H 2.29 0.01 1 613 . 85 GLU C C 175.4 0.20 1 614 . 86 HIS N N 124.9 0.25 1 615 . 86 HIS H H 8.02 0.01 1 616 . 86 HIS CA C 56.8 0.20 1 617 . 86 HIS HA H 4.50 0.01 1 618 . 86 HIS HB2 H 3.13 0.01 2 619 . 86 HIS HB3 H 3.27 0.01 2 620 . 86 HIS HD2 H 8.54 0.01 1 621 . 86 HIS HE1 H 7.27 0.01 1 stop_ save_