data_6117 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C,15N assignments for ChaB ; _BMRB_accession_number 6117 _BMRB_flat_file_name bmr6117.str _Entry_type original _Submission_date 2004-02-27 _Accession_date 2004-03-01 _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 Osborne Michael J. . 2 Siddiqui Nadeem . . 3 Gehring Kalle . . 4 Cygler Mirek . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 263 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-28 original author . stop_ _Original_release_date 2004-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of ChaB, a putative membrane ion antiporter regulator from Escherichia coli' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15306028 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Osborne Michael J. . 2 Siddiqui Nadeem . . 3 Iannuzzi P. . . 4 Gehring Kalle . . stop_ _Journal_abbreviation 'BMC Struct. Biol.' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9 _Page_last 9 _Year 2004 _Details . loop_ _Keyword NMR 'structural genomics' 'cation transport regulator' stop_ save_ ################################## # Molecular system description # ################################## save_system_Chab _Saveframe_category molecular_system _Mol_system_name ChaB _Abbreviation_common Chab _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ChaB $ChaB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'putative cation transport regulator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ChaB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ChaB _Abbreviation_common ChaB _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Residue 1-21 come from a tag to help purification' ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MGSSHHHHHHHHSSGFNPRG SPYKTKSDLPESVKHVLPSH AQDIYKEAFNSAWDQYKDKE DRRDDASREETAHKVAWAAV KHEYAKGDDDKWHKKS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -14 MET 2 -13 GLY 3 -12 SER 4 -11 SER 5 -10 HIS 6 -9 HIS 7 -8 HIS 8 -7 HIS 9 -6 HIS 10 -5 HIS 11 -4 HIS 12 -3 HIS 13 -2 SER 14 -1 SER 15 1 GLY 16 2 PHE 17 3 ASN 18 4 PRO 19 5 ARG 20 6 GLY 21 7 SER 22 8 PRO 23 9 TYR 24 10 LYS 25 11 THR 26 12 LYS 27 13 SER 28 14 ASP 29 15 LEU 30 16 PRO 31 17 GLU 32 18 SER 33 19 VAL 34 20 LYS 35 21 HIS 36 22 VAL 37 23 LEU 38 24 PRO 39 25 SER 40 26 HIS 41 27 ALA 42 28 GLN 43 29 ASP 44 30 ILE 45 31 TYR 46 32 LYS 47 33 GLU 48 34 ALA 49 35 PHE 50 36 ASN 51 37 SER 52 38 ALA 53 39 TRP 54 40 ASP 55 41 GLN 56 42 TYR 57 43 LYS 58 44 ASP 59 45 LYS 60 46 GLU 61 47 ASP 62 48 ARG 63 49 ARG 64 50 ASP 65 51 ASP 66 52 ALA 67 53 SER 68 54 ARG 69 55 GLU 70 56 GLU 71 57 THR 72 58 ALA 73 59 HIS 74 60 LYS 75 61 VAL 76 62 ALA 77 63 TRP 78 64 ALA 79 65 ALA 80 66 VAL 81 67 LYS 82 68 HIS 83 69 GLU 84 70 TYR 85 71 ALA 86 72 LYS 87 73 GLY 88 74 ASP 89 75 ASP 90 76 ASP 91 77 LYS 92 78 TRP 93 79 HIS 94 80 LYS 95 81 LYS 96 82 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1SG7 "Nmr Solution Structure Of The Putative Cation Transport Regulator Chab" 100.00 96 100.00 100.00 3.81e-61 DBJ BAA36075 "predicted cation regulator [Escherichia coli str. K-12 substr. W3110]" 78.13 76 100.00 100.00 1.17e-44 DBJ BAB35145 "cation transport regulator [Escherichia coli O157:H7 str. Sakai]" 78.13 76 100.00 100.00 1.17e-44 DBJ BAG76794 "cation transport regulator [Escherichia coli SE11]" 78.13 76 98.67 100.00 5.36e-44 DBJ BAI25032 "cation transport regulator ChaB [Escherichia coli O26:H11 str. 11368]" 78.13 76 98.67 100.00 5.36e-44 DBJ BAI30156 "cation transport regulator ChaB [Escherichia coli O103:H2 str. 12009]" 78.13 76 98.67 100.00 5.36e-44 EMBL CAP75757 "Cation transport regulator chaB [Escherichia coli LF82]" 78.13 76 98.67 98.67 3.87e-44 EMBL CAQ31722 "predicted cation transport regulator [Escherichia coli BL21(DE3)]" 78.13 76 100.00 100.00 1.17e-44 EMBL CAQ98098 "putative conserved cation transport regulator [Escherichia coli IAI1]" 78.13 76 98.67 100.00 5.36e-44 EMBL CAR02612 "putative conserved cation transport regulator [Escherichia coli S88]" 78.13 76 100.00 100.00 1.17e-44 EMBL CAR07566 "putative conserved cation transport regulator [Escherichia coli ED1a]" 78.13 76 98.67 98.67 3.87e-44 GB AAA20199 "cation transport regulator [Escherichia coli]" 78.13 76 100.00 100.00 1.17e-44 GB AAC74301 "cation transport regulator [Escherichia coli str. K-12 substr. MG1655]" 78.13 76 100.00 100.00 1.17e-44 GB AAG56077 "cation transport regulator [Escherichia coli O157:H7 str. EDL933]" 78.13 76 100.00 100.00 1.17e-44 GB AAN42833 "cation transport regulator [Shigella flexneri 2a str. 301]" 78.13 76 100.00 100.00 1.17e-44 GB AAN80144 "Cation transport regulator chaB [Escherichia coli CFT073]" 78.13 76 100.00 100.00 1.17e-44 REF NP_287465 "cation transport regulator [Escherichia coli O157:H7 str. EDL933]" 78.13 76 100.00 100.00 1.17e-44 REF NP_309749 "cation transport regulator [Escherichia coli O157:H7 str. Sakai]" 78.13 76 100.00 100.00 1.17e-44 REF NP_415735 "cation transport regulator [Escherichia coli str. K-12 substr. MG1655]" 78.13 76 100.00 100.00 1.17e-44 REF NP_707126 "cation transport regulator [Shigella flexneri 2a str. 301]" 78.13 76 100.00 100.00 1.17e-44 REF NP_753582 "cation transport regulator [Escherichia coli CFT073]" 78.13 76 100.00 100.00 1.17e-44 SP P0AE63 "RecName: Full=Cation transport regulator ChaB [Escherichia coli K-12]" 78.13 76 100.00 100.00 1.17e-44 SP P0AE64 "RecName: Full=Cation transport regulator ChaB [Escherichia coli CFT073]" 78.13 76 100.00 100.00 1.17e-44 SP P0AE65 "RecName: Full=Cation transport regulator ChaB [Escherichia coli O157:H7]" 78.13 76 100.00 100.00 1.17e-44 SP P0AE66 "RecName: Full=Cation transport regulator ChaB [Shigella flexneri]" 78.13 76 100.00 100.00 1.17e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Plasmid $ChaB 'E. coli' 562 Eubacteria . Escherichia coli pet-15b stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $ChaB 'recombinant technology' . . . . . 'high expression levels' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ChaB . mM 1 2 '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ChaB 1.2 mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with Cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-plus _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CON)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CON)NH _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_C(CO)NH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_H(CCO)NH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_HBHA(CBCACO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_15N/13C-edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C-edited NOESY' _Sample_label . save_ save_13C-13C-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C-edited NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.1 pH temperature 303 0.2 K 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_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ChaB _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 15 GLY CA C 45.21 0.25 1 2 1 15 GLY HA3 H 3.92 0.03 2 3 2 16 PHE N N 120.10 0.15 1 4 2 16 PHE H H 8.06 0.03 1 5 2 16 PHE CA C 57.52 0.25 1 6 2 16 PHE HA H 4.59 0.03 1 7 2 16 PHE CB C 39.76 0.25 1 8 2 16 PHE HB3 H 3.01 0.03 2 9 3 17 ASN N N 122.89 0.15 1 10 3 17 ASN H H 8.45 0.03 1 11 3 17 ASN CA C 50.85 0.25 1 12 3 17 ASN HA H 4.93 0.03 1 13 3 17 ASN CB C 39.30 0.25 1 14 3 17 ASN HB3 H 2.78 0.03 2 15 3 17 ASN HB2 H 2.62 0.03 2 16 3 17 ASN ND2 N 112.79 0.15 1 17 3 17 ASN HD21 H 7.59 0.03 2 18 3 17 ASN HD22 H 6.90 0.03 2 19 4 18 PRO CA C 63.25 0.25 1 20 4 18 PRO HA H 4.38 0.03 1 21 4 18 PRO CB C 32.11 0.25 1 22 4 18 PRO HB3 H 2.27 0.03 2 23 4 18 PRO HB2 H 1.97 0.03 2 24 4 18 PRO CG C 26.97 0.25 1 25 4 18 PRO HG3 H 1.98 0.03 2 26 4 18 PRO CD C 50.51 0.25 1 27 4 18 PRO HD3 H 3.68 0.03 2 28 4 18 PRO HD2 H 3.52 0.03 2 29 5 19 ARG N N 120.89 0.15 1 30 5 19 ARG H H 8.50 0.03 1 31 5 19 ARG CA C 56.25 0.25 1 32 5 19 ARG HA H 4.36 0.03 1 33 5 19 ARG CB C 30.82 0.25 1 34 5 19 ARG HB3 H 1.94 0.03 2 35 5 19 ARG HB2 H 1.81 0.03 2 36 5 19 ARG CG C 27.02 0.25 1 37 5 19 ARG HG3 H 1.66 0.03 2 38 5 19 ARG CD C 43.14 0.25 1 39 5 19 ARG HD3 H 3.17 0.03 2 40 6 20 GLY N N 109.72 0.15 1 41 6 20 GLY H H 8.38 0.03 1 42 6 20 GLY CA C 44.71 0.25 1 43 6 20 GLY HA3 H 4.16 0.03 2 44 6 20 GLY HA2 H 3.89 0.03 2 45 7 21 SER N N 115.67 0.15 1 46 7 21 SER H H 8.12 0.03 1 47 7 21 SER CA C 55.70 0.25 1 48 7 21 SER HA H 3.72 0.03 1 49 7 21 SER CB C 63.32 0.25 1 50 7 21 SER HB3 H 3.52 0.03 2 51 7 21 SER HB2 H 3.47 0.03 2 52 8 22 PRO CA C 63.32 0.25 1 53 8 22 PRO HA H 3.86 0.03 1 54 8 22 PRO CB C 31.50 0.25 1 55 8 22 PRO HB3 H 1.57 0.03 2 56 8 22 PRO HB2 H 1.12 0.03 2 57 8 22 PRO CG C 26.30 0.25 1 58 8 22 PRO HG3 H 0.92 0.03 2 59 8 22 PRO HG2 H 1.12 0.03 2 60 8 22 PRO CD C 49.92 0.25 1 61 8 22 PRO HD3 H 3.00 0.03 2 62 8 22 PRO HD2 H 2.72 0.03 2 63 9 23 TYR N N 117.98 0.15 1 64 9 23 TYR H H 7.98 0.03 1 65 9 23 TYR CA C 55.36 0.25 1 66 9 23 TYR HA H 4.76 0.03 1 67 9 23 TYR CB C 37.70 0.25 1 68 9 23 TYR HB3 H 2.75 0.03 2 69 9 23 TYR HB2 H 2.59 0.03 2 70 9 23 TYR CD1 C 132.07 0.25 2 71 9 23 TYR HD1 H 6.43 0.03 2 72 9 23 TYR CE1 C 117.80 0.25 2 73 9 23 TYR HE1 H 5.87 0.03 2 74 10 24 LYS N N 125.44 0.15 1 75 10 24 LYS H H 9.07 0.03 1 76 10 24 LYS CA C 58.20 0.25 1 77 10 24 LYS HA H 4.19 0.03 1 78 10 24 LYS CB C 32.75 0.25 1 79 10 24 LYS HB3 H 1.90 0.03 2 80 10 24 LYS CG C 25.13 0.25 1 81 10 24 LYS HG3 H 1.46 0.03 2 82 10 24 LYS HG2 H 1.41 0.03 2 83 10 24 LYS CD C 28.59 0.25 1 84 10 24 LYS HD3 H 1.65 0.03 2 85 10 24 LYS CE C 42.03 0.25 1 86 10 24 LYS HE3 H 2.98 0.03 2 87 11 25 THR N N 108.48 0.15 1 88 11 25 THR H H 8.11 0.03 1 89 11 25 THR CA C 59.23 0.25 1 90 11 25 THR HA H 4.66 0.03 1 91 11 25 THR CB C 72.52 0.25 1 92 11 25 THR HB H 4.43 0.03 1 93 11 25 THR CG2 C 21.14 0.25 1 94 11 25 THR HG2 H 1.15 0.03 1 95 12 26 LYS N N 120.60 0.15 1 96 12 26 LYS H H 8.99 0.03 1 97 12 26 LYS CA C 59.18 0.25 1 98 12 26 LYS HA H 3.75 0.03 1 99 12 26 LYS CB C 31.21 0.25 1 100 12 26 LYS HB3 H 1.82 0.03 2 101 12 26 LYS HB2 H 1.75 0.03 2 102 12 26 LYS CG C 24.52 0.25 1 103 12 26 LYS HG3 H 1.41 0.03 2 104 12 26 LYS HG2 H 1.29 0.03 2 105 12 26 LYS CD C 29.31 0.25 1 106 12 26 LYS HD3 H 1.57 0.03 2 107 12 26 LYS CE C 41.37 0.25 1 108 12 26 LYS HE3 H 2.89 0.03 2 109 13 27 SER N N 112.51 0.15 1 110 13 27 SER H H 7.82 0.03 1 111 13 27 SER CA C 60.40 0.25 1 112 13 27 SER HA H 4.01 0.03 1 113 13 27 SER CB C 62.75 0.25 1 114 13 27 SER HB3 H 3.80 0.03 2 115 14 28 ASP N N 118.84 0.15 1 116 14 28 ASP H H 7.40 0.03 1 117 14 28 ASP CA C 55.25 0.25 1 118 14 28 ASP HA H 4.47 0.03 1 119 14 28 ASP CB C 43.00 0.25 1 120 14 28 ASP HB3 H 3.07 0.03 2 121 14 28 ASP HB2 H 2.79 0.03 2 122 15 29 LEU N N 117.36 0.15 1 123 15 29 LEU H H 7.01 0.03 1 124 15 29 LEU CA C 53.20 0.25 1 125 15 29 LEU HA H 3.49 0.03 1 126 15 29 LEU CB C 40.59 0.25 1 127 15 29 LEU HB3 H 1.44 0.03 2 128 15 29 LEU HB2 H 0.65 0.03 2 129 15 29 LEU HG H 1.06 0.03 1 130 15 29 LEU CD1 C 25.37 0.25 2 131 15 29 LEU HD1 H 0.61 0.03 4 132 15 29 LEU CD2 C 22.33 0.25 2 133 15 29 LEU HD2 H 0.03 0.03 4 134 16 30 PRO CA C 62.59 0.25 1 135 16 30 PRO HA H 4.42 0.03 1 136 16 30 PRO CB C 32.20 0.25 1 137 16 30 PRO HB3 H 2.45 0.03 2 138 16 30 PRO HB2 H 1.70 0.03 2 139 16 30 PRO CG C 28.16 0.25 1 140 16 30 PRO HG3 H 2.12 0.03 2 141 16 30 PRO HG2 H 1.87 0.03 2 142 16 30 PRO CD C 49.60 0.25 1 143 16 30 PRO HD3 H 3.49 0.03 2 144 16 30 PRO HD2 H 2.76 0.03 2 145 17 31 GLU N N 124.94 0.15 1 146 17 31 GLU H H 9.03 0.03 1 147 17 31 GLU CA C 59.81 0.25 1 148 17 31 GLU HA H 3.69 0.03 1 149 17 31 GLU CB C 29.10 0.25 1 150 17 31 GLU HB3 H 2.00 0.03 2 151 17 31 GLU HB2 H 1.91 0.03 2 152 17 31 GLU CG C 35.97 0.25 1 153 17 31 GLU HG3 H 2.30 0.03 2 154 18 32 SER N N 111.54 0.15 1 155 18 32 SER H H 8.44 0.03 1 156 18 32 SER CA C 60.35 0.25 1 157 18 32 SER HA H 4.09 0.03 1 158 18 32 SER CB C 61.70 0.25 1 159 18 32 SER HB3 H 3.92 0.03 2 160 19 33 VAL N N 121.39 0.15 1 161 19 33 VAL H H 6.88 0.03 1 162 19 33 VAL CA C 65.00 0.25 1 163 19 33 VAL HA H 3.61 0.03 1 164 19 33 VAL CB C 31.96 0.25 1 165 19 33 VAL HB H 1.54 0.03 1 166 19 33 VAL CG2 C 21.90 0.25 2 167 19 33 VAL HG2 H 0.49 0.03 4 168 19 33 VAL CG1 C 21.01 0.25 2 169 19 33 VAL HG1 H -0.23 0.03 4 170 20 34 LYS N N 116.92 0.15 1 171 20 34 LYS H H 7.64 0.03 1 172 20 34 LYS CA C 59.50 0.25 1 173 20 34 LYS HA H 3.59 0.03 1 174 20 34 LYS CB C 31.99 0.25 1 175 20 34 LYS HB3 H 1.56 0.03 2 176 20 34 LYS CG C 25.76 0.25 1 177 20 34 LYS HG3 H 1.09 0.03 2 178 20 34 LYS HG2 H 1.04 0.03 2 179 20 34 LYS CD C 29.24 0.25 1 180 20 34 LYS HD3 H 1.70 0.03 2 181 20 34 LYS CE C 41.45 0.25 1 182 20 34 LYS HE3 H 2.72 0.03 2 183 20 34 LYS HE2 H 2.90 0.03 2 184 21 35 HIS N N 111.58 0.15 1 185 21 35 HIS H H 8.11 0.03 1 186 21 35 HIS CA C 57.60 0.25 1 187 21 35 HIS HA H 4.45 0.03 1 188 21 35 HIS CB C 29.79 0.25 1 189 21 35 HIS HB3 H 3.29 0.03 2 190 21 35 HIS HB2 H 3.18 0.03 2 191 21 35 HIS CD2 C 119.70 0.25 1 192 21 35 HIS HD2 H 7.15 0.03 3 193 22 36 VAL N N 124.58 0.15 1 194 22 36 VAL H H 7.04 0.03 1 195 22 36 VAL CA C 61.37 0.25 1 196 22 36 VAL HA H 4.63 0.03 1 197 22 36 VAL CB C 33.10 0.25 1 198 22 36 VAL HB H 2.79 0.03 1 199 22 36 VAL CG2 C 21.80 0.25 2 200 22 36 VAL HG2 H 1.13 0.03 4 201 22 36 VAL CG1 C 18.40 0.25 2 202 22 36 VAL HG1 H 1.19 0.03 4 203 23 37 LEU N N 119.44 0.15 1 204 23 37 LEU H H 7.29 0.03 1 205 23 37 LEU CA C 50.97 0.25 1 206 23 37 LEU HA H 4.88 0.03 1 207 23 37 LEU CB C 43.00 0.25 1 208 23 37 LEU HB3 H 1.51 0.03 2 209 23 37 LEU HB2 H 0.85 0.03 2 210 23 37 LEU CG C 25.40 0.25 1 211 23 37 LEU HG H 1.52 0.03 1 212 23 37 LEU CD1 C 21.90 0.25 2 213 23 37 LEU HD1 H 0.10 0.03 4 214 23 37 LEU CD2 C 25.87 0.25 2 215 23 37 LEU HD2 H -0.06 0.03 4 216 24 38 PRO CA C 61.75 0.25 1 217 24 38 PRO HA H 4.65 0.03 1 218 24 38 PRO CB C 33.10 0.25 1 219 24 38 PRO HB3 H 2.67 0.03 2 220 24 38 PRO HB2 H 2.01 0.03 2 221 24 38 PRO CG C 28.44 0.25 1 222 24 38 PRO HG3 H 2.35 0.03 2 223 24 38 PRO HG2 H 1.98 0.03 2 224 24 38 PRO CD C 50.84 0.25 1 225 24 38 PRO HD3 H 3.05 0.03 2 226 24 38 PRO HD2 H 4.10 0.03 2 227 25 39 SER HA H 3.73 0.03 1 228 25 39 SER HB3 H 3.73 0.03 2 229 25 39 SER HB2 H 3.92 0.03 2 230 26 40 HIS CA C 58.98 0.25 1 231 26 40 HIS HA H 4.66 0.03 1 232 26 40 HIS CB C 29.00 0.25 1 233 26 40 HIS HB3 H 3.37 0.03 2 234 26 40 HIS HB2 H 3.20 0.03 2 235 26 40 HIS CD2 C 119.57 0.25 1 236 26 40 HIS HD2 H 7.51 0.03 2 237 26 40 HIS CE1 C 137.22 0.25 1 238 26 40 HIS HE1 H 8.43 0.03 2 239 27 41 ALA N N 119.18 0.15 1 240 27 41 ALA H H 6.58 0.03 1 241 27 41 ALA CA C 54.10 0.25 1 242 27 41 ALA HA H 3.66 0.03 1 243 27 41 ALA CB C 17.45 0.25 1 244 27 41 ALA HB H 0.41 0.03 1 245 28 42 GLN N N 117.54 0.15 1 246 28 42 GLN H H 7.76 0.03 1 247 28 42 GLN CA C 59.31 0.25 1 248 28 42 GLN HA H 3.32 0.03 1 249 28 42 GLN CB C 28.11 0.25 1 250 28 42 GLN HB3 H 2.21 0.03 2 251 28 42 GLN HB2 H 1.82 0.03 2 252 28 42 GLN CG C 34.78 0.25 1 253 28 42 GLN HG3 H 1.38 0.03 2 254 28 42 GLN HG2 H 2.18 0.03 2 255 28 42 GLN NE2 N 110.26 0.15 1 256 28 42 GLN HE21 H 7.46 0.03 2 257 28 42 GLN HE22 H 6.49 0.03 2 258 29 43 ASP N N 118.73 0.15 1 259 29 43 ASP H H 7.37 0.03 1 260 29 43 ASP CA C 58.29 0.25 1 261 29 43 ASP HA H 4.41 0.03 1 262 29 43 ASP CB C 40.22 0.25 1 263 29 43 ASP HB3 H 2.84 0.03 2 264 29 43 ASP HB2 H 2.70 0.03 2 265 30 44 ILE N N 119.72 0.15 1 266 30 44 ILE H H 7.28 0.03 1 267 30 44 ILE CA C 64.89 0.25 1 268 30 44 ILE HA H 3.61 0.03 1 269 30 44 ILE CB C 38.10 0.25 1 270 30 44 ILE HB H 1.81 0.03 1 271 30 44 ILE CG1 C 27.85 0.25 2 272 30 44 ILE HG13 H 1.05 0.03 9 273 30 44 ILE HG12 H 1.47 0.03 9 274 30 44 ILE CD1 C 14.42 0.25 1 275 30 44 ILE HD1 H 0.92 0.03 1 276 30 44 ILE CG2 C 17.20 0.25 2 277 30 44 ILE HG2 H 0.79 0.03 4 278 31 45 TYR N N 120.95 0.15 1 279 31 45 TYR H H 8.22 0.03 1 280 31 45 TYR CA C 61.30 0.25 1 281 31 45 TYR HA H 3.52 0.03 1 282 31 45 TYR CB C 38.30 0.25 1 283 31 45 TYR HB3 H 2.84 0.03 2 284 31 45 TYR HB2 H 2.25 0.03 2 285 31 45 TYR CD1 C 132.40 0.25 2 286 31 45 TYR HD1 H 6.04 0.03 2 287 31 45 TYR CE1 C 117.80 0.25 2 288 31 45 TYR HE1 H 5.51 0.03 2 289 32 46 LYS N N 117.47 0.15 1 290 32 46 LYS H H 8.57 0.03 1 291 32 46 LYS CA C 60.44 0.25 1 292 32 46 LYS HA H 3.72 0.03 1 293 32 46 LYS CB C 32.45 0.25 1 294 32 46 LYS HB3 H 2.00 0.03 2 295 32 46 LYS HB2 H 1.79 0.03 2 296 32 46 LYS CG C 23.66 0.25 1 297 32 46 LYS HG3 H 1.40 0.03 2 298 32 46 LYS HG2 H 1.31 0.03 2 299 32 46 LYS CD C 29.33 0.25 1 300 32 46 LYS HD3 H 1.31 0.03 2 301 32 46 LYS HD2 H 1.40 0.03 2 302 32 46 LYS CE C 41.41 0.25 1 303 32 46 LYS HE3 H 2.81 0.03 2 304 33 47 GLU N N 117.00 0.15 1 305 33 47 GLU H H 8.10 0.03 1 306 33 47 GLU CA C 59.26 0.25 1 307 33 47 GLU HA H 4.10 0.03 1 308 33 47 GLU CB C 29.48 0.25 1 309 33 47 GLU HB3 H 2.08 0.03 2 310 33 47 GLU CG C 36.24 0.25 1 311 33 47 GLU HG3 H 2.42 0.03 2 312 33 47 GLU HG2 H 2.37 0.03 2 313 34 48 ALA N N 121.99 0.15 1 314 34 48 ALA H H 8.34 0.03 1 315 34 48 ALA CA C 54.84 0.25 1 316 34 48 ALA HA H 4.16 0.03 1 317 34 48 ALA CB C 19.70 0.25 1 318 34 48 ALA HB H 1.35 0.03 1 319 35 49 PHE N N 119.71 0.15 1 320 35 49 PHE H H 9.06 0.03 1 321 35 49 PHE CA C 61.60 0.25 1 322 35 49 PHE HA H 3.82 0.03 1 323 35 49 PHE CB C 39.35 0.25 1 324 35 49 PHE HB3 H 3.21 0.03 2 325 35 49 PHE HB2 H 2.78 0.03 2 326 35 49 PHE CD1 C 132.41 0.25 2 327 35 49 PHE HD1 H 6.91 0.03 2 328 35 49 PHE CE1 C 131.41 0.25 2 329 35 49 PHE HE1 H 6.26 0.03 2 330 35 49 PHE CZ C 129.06 0.25 1 331 35 49 PHE HZ H 6.87 0.03 1 332 36 50 ASN N N 118.00 0.15 1 333 36 50 ASN H H 8.55 0.03 1 334 36 50 ASN CA C 56.06 0.25 1 335 36 50 ASN HA H 4.45 0.03 1 336 36 50 ASN CB C 37.26 0.25 1 337 36 50 ASN HB3 H 3.05 0.03 2 338 36 50 ASN HB2 H 2.95 0.03 2 339 36 50 ASN ND2 N 110.30 0.15 1 340 36 50 ASN HD21 H 7.54 0.03 2 341 37 51 SER N N 115.39 0.15 1 342 37 51 SER H H 8.15 0.03 1 343 37 51 SER CA C 61.38 0.25 1 344 37 51 SER HA H 4.37 0.03 1 345 37 51 SER CB C 62.80 0.25 1 346 37 51 SER HB3 H 4.04 0.03 2 347 37 51 SER HB2 H 3.97 0.03 2 348 38 52 ALA N N 123.87 0.15 1 349 38 52 ALA H H 7.96 0.03 1 350 38 52 ALA CA C 54.70 0.25 1 351 38 52 ALA HA H 4.09 0.03 1 352 38 52 ALA CB C 18.25 0.25 1 353 38 52 ALA HB H 1.39 0.03 1 354 39 53 TRP N N 119.88 0.15 1 355 39 53 TRP H H 9.02 0.03 1 356 39 53 TRP CA C 61.40 0.25 1 357 39 53 TRP HA H 3.62 0.03 1 358 39 53 TRP CB C 28.78 0.25 1 359 39 53 TRP HB3 H 3.38 0.03 2 360 39 53 TRP HB2 H 2.87 0.03 2 361 39 53 TRP CD1 C 127.06 0.25 2 362 39 53 TRP HD1 H 7.19 0.03 1 363 39 53 TRP NE1 N 130.30 0.15 1 364 39 53 TRP HE1 H 10.19 0.03 2 365 39 53 TRP CZ2 C 114.45 0.25 2 366 39 53 TRP HZ2 H 7.29 0.03 2 367 40 54 ASP N N 117.52 0.15 1 368 40 54 ASP H H 8.09 0.03 1 369 40 54 ASP CA C 56.80 0.25 1 370 40 54 ASP HA H 4.51 0.03 1 371 40 54 ASP CB C 41.42 0.25 1 372 40 54 ASP HB3 H 2.91 0.03 2 373 40 54 ASP HB2 H 2.78 0.03 2 374 41 55 GLN N N 116.82 0.15 1 375 41 55 GLN H H 7.74 0.03 1 376 41 55 GLN CA C 56.71 0.25 1 377 41 55 GLN HA H 4.17 0.03 1 378 41 55 GLN CB C 29.00 0.25 1 379 41 55 GLN HB2 H 1.98 0.03 2 380 41 55 GLN CG C 34.02 0.25 1 381 41 55 GLN HG3 H 2.32 0.03 2 382 41 55 GLN HG2 H 2.47 0.03 2 383 41 55 GLN NE2 N 111.61 0.15 1 384 41 55 GLN HE21 H 7.36 0.03 2 385 41 55 GLN HE22 H 6.78 0.03 2 386 42 56 TYR N N 120.54 0.15 1 387 42 56 TYR H H 7.33 0.03 1 388 42 56 TYR CA C 59.00 0.25 1 389 42 56 TYR HA H 4.18 0.03 1 390 42 56 TYR CB C 38.72 0.25 1 391 42 56 TYR HB3 H 2.89 0.03 2 392 42 56 TYR HB2 H 2.69 0.03 2 393 42 56 TYR CD1 C 132.87 0.25 2 394 42 56 TYR HD1 H 6.87 0.03 2 395 42 56 TYR CE1 C 117.99 0.25 2 396 42 56 TYR HE1 H 6.71 0.03 2 397 43 57 LYS N N 123.97 0.15 1 398 43 57 LYS H H 7.62 0.03 1 399 43 57 LYS CA C 56.07 0.25 1 400 43 57 LYS HA H 4.12 0.03 1 401 43 57 LYS CB C 33.15 0.25 1 402 43 57 LYS HB3 H 1.62 0.03 2 403 43 57 LYS CG C 24.04 0.25 1 404 43 57 LYS HG3 H 1.31 0.03 2 405 43 57 LYS CD C 28.91 0.25 1 406 43 57 LYS HD3 H 1.62 0.03 2 407 43 57 LYS CE C 42.03 0.25 1 408 43 57 LYS HE3 H 2.96 0.03 2 409 44 58 ASP N N 121.14 0.15 1 410 44 58 ASP H H 8.03 0.03 1 411 44 58 ASP CA C 54.33 0.25 1 412 44 58 ASP HA H 4.51 0.03 1 413 44 58 ASP CB C 41.61 0.25 1 414 44 58 ASP HB3 H 2.74 0.03 2 415 44 58 ASP HB2 H 2.54 0.03 2 416 45 59 LYS N N 121.16 0.15 1 417 45 59 LYS H H 8.23 0.03 1 418 45 59 LYS CA C 56.73 0.25 1 419 45 59 LYS HA H 4.23 0.03 1 420 45 59 LYS CB C 32.83 0.25 1 421 45 59 LYS HB3 H 1.84 0.03 2 422 45 59 LYS HB2 H 1.76 0.03 2 423 45 59 LYS CG C 24.58 0.25 1 424 45 59 LYS HG3 H 1.41 0.03 2 425 45 59 LYS CD C 28.92 0.25 1 426 45 59 LYS HD3 H 1.64 0.03 2 427 45 59 LYS CE C 42.00 0.25 1 428 45 59 LYS HE3 H 2.98 0.03 2 429 46 60 GLU N N 120.11 0.15 1 430 46 60 GLU H H 8.46 0.03 1 431 46 60 GLU CA C 57.13 0.25 1 432 46 60 GLU HA H 4.18 0.03 1 433 46 60 GLU CB C 29.67 0.25 1 434 46 60 GLU HB3 H 2.05 0.03 2 435 46 60 GLU HB2 H 1.94 0.03 2 436 46 60 GLU CG C 35.90 0.25 1 437 46 60 GLU HG3 H 2.24 0.03 2 438 47 61 ASP N N 119.02 0.15 1 439 47 61 ASP H H 8.24 0.03 1 440 47 61 ASP CA C 54.40 0.25 1 441 47 61 ASP HA H 4.55 0.03 1 442 47 61 ASP CB C 40.78 0.25 1 443 47 61 ASP HB3 H 2.76 0.03 2 444 47 61 ASP HB2 H 2.64 0.03 2 445 48 62 ARG N N 120.27 0.15 1 446 48 62 ARG H H 8.12 0.03 1 447 48 62 ARG CA C 56.02 0.25 1 448 48 62 ARG HA H 4.35 0.03 1 449 48 62 ARG CB C 30.67 0.25 1 450 48 62 ARG HB3 H 1.91 0.03 2 451 48 62 ARG HB2 H 1.77 0.03 2 452 48 62 ARG CG C 26.10 0.25 1 453 48 62 ARG HG3 H 1.60 0.03 2 454 48 62 ARG CD C 43.11 0.25 1 455 48 62 ARG HD3 H 3.18 0.03 2 456 49 63 ARG N N 121.18 0.15 1 457 49 63 ARG H H 8.44 0.03 1 458 49 63 ARG CA C 56.42 0.25 1 459 49 63 ARG HA H 4.28 0.03 1 460 49 63 ARG CB C 30.52 0.25 1 461 49 63 ARG HB3 H 1.84 0.03 2 462 49 63 ARG HB2 H 1.79 0.03 2 463 49 63 ARG CG C 26.88 0.25 1 464 49 63 ARG HG3 H 1.62 0.03 2 465 49 63 ARG CD C 43.22 0.25 1 466 49 63 ARG HD3 H 3.17 0.03 2 467 50 64 ASP N N 120.25 0.15 1 468 50 64 ASP H H 8.35 0.03 1 469 50 64 ASP CA C 53.65 0.25 1 470 50 64 ASP HA H 4.68 0.03 1 471 50 64 ASP CB C 41.32 0.25 1 472 50 64 ASP HB3 H 2.82 0.03 2 473 50 64 ASP HB2 H 2.74 0.03 2 474 51 65 ASP N N 120.89 0.15 1 475 51 65 ASP H H 8.37 0.03 1 476 51 65 ASP CA C 55.45 0.25 1 477 51 65 ASP HA H 4.50 0.03 1 478 51 65 ASP CB C 41.02 0.25 1 479 51 65 ASP HB3 H 2.81 0.03 2 480 51 65 ASP HB2 H 2.70 0.03 2 481 52 66 ALA N N 123.61 0.15 1 482 52 66 ALA H H 8.33 0.03 1 483 52 66 ALA CA C 54.03 0.25 1 484 52 66 ALA HA H 4.39 0.03 1 485 52 66 ALA CB C 18.62 0.25 1 486 52 66 ALA HB H 1.47 0.03 1 487 53 67 SER N N 115.57 0.15 1 488 53 67 SER H H 8.32 0.03 1 489 53 67 SER CA C 59.86 0.25 1 490 53 67 SER HA H 4.39 0.03 1 491 53 67 SER CB C 63.30 0.25 1 492 53 67 SER HB3 H 4.07 0.03 2 493 53 67 SER HB2 H 3.97 0.03 2 494 54 68 ARG N N 125.42 0.15 1 495 54 68 ARG H H 8.12 0.03 1 496 54 68 ARG CA C 59.58 0.25 1 497 54 68 ARG HA H 2.89 0.03 1 498 54 68 ARG CB C 30.90 0.25 1 499 54 68 ARG HB3 H 1.10 0.03 2 500 54 68 ARG HB2 H 1.33 0.03 2 501 54 68 ARG CG C 25.98 0.25 1 502 54 68 ARG HG3 H 0.65 0.03 2 503 54 68 ARG HG2 H 0.44 0.03 2 504 54 68 ARG CD C 43.00 0.25 1 505 54 68 ARG HD3 H 1.93 0.03 2 506 54 68 ARG HD2 H 1.69 0.03 2 507 54 68 ARG NE N 119.33 0.15 1 508 54 68 ARG HE H 5.80 0.03 1 509 55 69 GLU N N 118.02 0.15 1 510 55 69 GLU H H 8.43 0.03 1 511 55 69 GLU CA C 60.12 0.25 1 512 55 69 GLU HA H 4.05 0.03 1 513 55 69 GLU CB C 29.72 0.25 1 514 55 69 GLU HB3 H 2.50 0.03 2 515 55 69 GLU HB2 H 2.37 0.03 2 516 55 69 GLU CG C 36.96 0.25 1 517 55 69 GLU HG3 H 2.75 0.03 2 518 55 69 GLU HG2 H 2.63 0.03 2 519 56 70 GLU N N 118.23 0.15 1 520 56 70 GLU H H 8.19 0.03 1 521 56 70 GLU CA C 59.86 0.25 1 522 56 70 GLU HA H 4.26 0.03 1 523 56 70 GLU CB C 29.78 0.25 1 524 56 70 GLU HB3 H 2.27 0.03 2 525 56 70 GLU HB2 H 2.17 0.03 2 526 56 70 GLU CG C 36.45 0.25 1 527 56 70 GLU HG3 H 2.50 0.03 2 528 56 70 GLU HG2 H 2.36 0.03 2 529 57 71 THR N N 115.83 0.15 1 530 57 71 THR H H 8.26 0.03 1 531 57 71 THR CA C 67.00 0.25 1 532 57 71 THR HA H 3.90 0.03 1 533 57 71 THR CB C 68.88 0.25 1 534 57 71 THR HB H 4.14 0.03 1 535 57 71 THR CG2 C 21.20 0.25 1 536 57 71 THR HG2 H 1.20 0.03 1 537 58 72 ALA N N 124.58 0.15 1 538 58 72 ALA H H 7.87 0.03 1 539 58 72 ALA CA C 55.83 0.25 1 540 58 72 ALA HA H 3.77 0.03 1 541 58 72 ALA CB C 16.84 0.25 1 542 58 72 ALA HB H 0.65 0.03 1 543 59 73 HIS N N 116.96 0.15 1 544 59 73 HIS H H 8.55 0.03 1 545 59 73 HIS CA C 60.81 0.25 1 546 59 73 HIS HA H 4.70 0.03 1 547 59 73 HIS CB C 31.17 0.25 1 548 59 73 HIS HB3 H 3.45 0.03 2 549 59 73 HIS CD2 C 120.20 0.25 1 550 59 73 HIS HD2 H 7.29 0.03 2 551 59 73 HIS CE1 C 136.86 0.25 1 552 59 73 HIS HE1 H 7.84 0.03 2 553 60 74 LYS N N 118.88 0.15 1 554 60 74 LYS H H 7.83 0.03 1 555 60 74 LYS CA C 60.60 0.25 1 556 60 74 LYS HA H 4.29 0.03 1 557 60 74 LYS CB C 32.28 0.25 1 558 60 74 LYS HB3 H 2.20 0.03 2 559 60 74 LYS HB2 H 2.09 0.03 2 560 60 74 LYS CG C 25.56 0.25 1 561 60 74 LYS HG3 H 1.58 0.03 2 562 60 74 LYS HG2 H 1.86 0.03 2 563 60 74 LYS CD C 29.74 0.25 1 564 60 74 LYS HD3 H 1.81 0.03 2 565 60 74 LYS CE C 42.10 0.25 1 566 60 74 LYS HE3 H 3.05 0.03 2 567 61 75 VAL N N 121.87 0.15 1 568 61 75 VAL H H 8.24 0.03 1 569 61 75 VAL CA C 66.32 0.25 1 570 61 75 VAL HA H 3.66 0.03 1 571 61 75 VAL CB C 31.59 0.25 1 572 61 75 VAL HB H 1.97 0.03 1 573 61 75 VAL CG2 C 22.60 0.25 2 574 61 75 VAL HG2 H 1.07 0.03 4 575 61 75 VAL CG1 C 22.00 0.25 2 576 61 75 VAL HG1 H 0.94 0.03 4 577 62 76 ALA N N 125.86 0.15 1 578 62 76 ALA H H 8.29 0.03 1 579 62 76 ALA CA C 55.39 0.25 1 580 62 76 ALA HA H 3.84 0.03 1 581 62 76 ALA CB C 16.71 0.25 1 582 62 76 ALA HB H 0.61 0.03 1 583 63 77 TRP N N 117.11 0.15 1 584 63 77 TRP H H 8.64 0.03 1 585 63 77 TRP CA C 60.95 0.25 1 586 63 77 TRP HA H 4.40 0.03 1 587 63 77 TRP CB C 29.80 0.25 1 588 63 77 TRP HB3 H 3.35 0.03 2 589 63 77 TRP HB2 H 3.21 0.03 2 590 63 77 TRP CD1 C 127.78 0.25 2 591 63 77 TRP HD1 H 7.33 0.03 1 592 63 77 TRP NE1 N 127.921 0.15 1 593 63 77 TRP HE1 H 9.88 0.03 2 594 63 77 TRP CZ2 C 114.69 0.25 2 595 63 77 TRP HZ2 H 7.33 0.03 2 596 63 77 TRP CH2 C 123.84 0.03 1 597 63 77 TRP HH2 H 6.52 0.03 1 598 63 77 TRP CZ3 C 122.11 0.25 2 599 63 77 TRP HZ3 H 5.55 0.03 2 600 64 78 ALA N N 120.70 0.15 1 601 64 78 ALA H H 7.98 0.03 1 602 64 78 ALA CA C 55.41 0.25 1 603 64 78 ALA HA H 4.20 0.03 1 604 64 78 ALA CB C 17.67 0.25 1 605 64 78 ALA HB H 1.60 0.03 1 606 65 79 ALA N N 121.52 0.15 1 607 65 79 ALA H H 7.96 0.03 1 608 65 79 ALA CA C 54.90 0.25 1 609 65 79 ALA HA H 4.13 0.03 1 610 65 79 ALA CB C 17.90 0.25 1 611 65 79 ALA HB H 1.43 0.03 1 612 66 80 VAL N N 120.31 0.15 1 613 66 80 VAL H H 8.05 0.03 1 614 66 80 VAL CA C 67.40 0.25 1 615 66 80 VAL HA H 3.57 0.03 1 616 66 80 VAL CB C 32.11 0.25 1 617 66 80 VAL HB H 2.29 0.03 1 618 66 80 VAL CG2 C 24.40 0.25 2 619 66 80 VAL HG2 H 0.87 0.03 4 620 66 80 VAL CG1 C 21.80 0.25 2 621 66 80 VAL HG1 H 0.61 0.03 4 622 67 81 LYS N N 118.57 0.15 1 623 67 81 LYS H H 8.59 0.03 1 624 67 81 LYS CA C 58.60 0.25 1 625 67 81 LYS HA H 4.94 0.03 1 626 67 81 LYS CB C 32.83 0.25 1 627 67 81 LYS HB3 H 2.33 0.03 2 628 67 81 LYS HB2 H 2.06 0.03 2 629 67 81 LYS CG C 27.15 0.25 1 630 67 81 LYS HG3 H 1.98 0.03 2 631 67 81 LYS HG2 H 2.16 0.03 2 632 67 81 LYS CD C 29.95 0.25 1 633 67 81 LYS CE C 42.26 0.25 1 634 67 81 LYS HE3 H 3.19 0.03 2 635 67 81 LYS HE2 H 3.08 0.03 2 636 68 82 HIS N N 115.12 0.15 1 637 68 82 HIS H H 7.63 0.03 1 638 68 82 HIS CA C 58.50 0.25 1 639 68 82 HIS HA H 4.64 0.03 1 640 68 82 HIS CB C 29.42 0.25 1 641 68 82 HIS HB3 H 3.47 0.03 1 642 68 82 HIS HB2 H 3.47 0.03 1 643 68 82 HIS CD2 C 120.19 0.25 1 644 68 82 HIS HD2 H 7.46 0.03 2 645 69 83 GLU N N 114.19 0.15 1 646 69 83 GLU H H 7.83 0.03 1 647 69 83 GLU CA C 56.79 0.25 1 648 69 83 GLU HA H 4.65 0.03 1 649 69 83 GLU CB C 33.98 0.25 1 650 69 83 GLU HB3 H 2.31 0.03 2 651 69 83 GLU HB2 H 2.05 0.03 2 652 69 83 GLU CG C 37.09 0.25 1 653 69 83 GLU HG3 H 2.43 0.03 2 654 69 83 GLU HG2 H 2.28 0.03 2 655 70 84 TYR N N 120.39 0.15 1 656 70 84 TYR H H 8.92 0.03 1 657 70 84 TYR CA C 57.90 0.25 1 658 70 84 TYR HA H 5.13 0.03 1 659 70 84 TYR CB C 42.88 0.25 1 660 70 84 TYR HB3 H 3.23 0.03 2 661 70 84 TYR HB2 H 3.07 0.03 2 662 70 84 TYR CD1 C 132.68 0.25 2 663 70 84 TYR HD1 H 7.12 0.03 2 664 70 84 TYR CE1 C 117.64 0.25 2 665 70 84 TYR HE1 H 6.86 0.03 2 666 71 85 ALA N N 120.45 0.15 1 667 71 85 ALA H H 9.28 0.03 1 668 71 85 ALA CA C 50.54 0.25 1 669 71 85 ALA HA H 4.83 0.03 1 670 71 85 ALA CB C 22.98 0.25 1 671 71 85 ALA HB H 1.32 0.03 1 672 72 86 LYS N N 125.45 0.15 1 673 72 86 LYS H H 8.06 0.03 1 674 72 86 LYS CA C 56.16 0.25 1 675 72 86 LYS HA H 3.53 0.03 1 676 72 86 LYS CB C 31.64 0.25 1 677 72 86 LYS HB3 H 1.09 0.03 2 678 72 86 LYS HB2 H 0.07 0.03 2 679 72 86 LYS CG C 24.00 0.25 1 680 72 86 LYS HG3 H 0.33 0.03 2 681 72 86 LYS HG2 H 0.95 0.03 2 682 72 86 LYS CD C 28.85 0.25 1 683 72 86 LYS HD3 H 1.28 0.03 2 684 72 86 LYS HD2 H 1.42 0.03 2 685 72 86 LYS CE C 41.40 0.25 1 686 72 86 LYS HE3 H 2.81 0.03 2 687 72 86 LYS HE2 H 2.73 0.03 2 688 73 87 GLY N N 113.11 0.15 1 689 73 87 GLY H H 8.68 0.03 1 690 73 87 GLY CA C 44.01 0.25 1 691 73 87 GLY HA3 H 4.64 0.03 2 692 73 87 GLY HA2 H 3.88 0.03 2 693 74 88 ASP N N 120.80 0.15 1 694 74 88 ASP H H 8.74 0.03 1 695 74 88 ASP CA C 56.06 0.25 1 696 74 88 ASP HA H 4.44 0.03 1 697 74 88 ASP CB C 40.18 0.25 1 698 74 88 ASP HB3 H 2.71 0.03 2 699 74 88 ASP HB2 H 2.64 0.03 2 700 75 89 ASP N N 117.74 0.15 1 701 75 89 ASP H H 8.31 0.03 1 702 75 89 ASP CA C 52.68 0.25 1 703 75 89 ASP HA H 4.50 0.03 1 704 75 89 ASP CB C 39.80 0.25 1 705 75 89 ASP HB3 H 3.05 0.03 2 706 75 89 ASP HB2 H 2.68 0.03 2 707 76 90 ASP N N 114.05 0.15 1 708 76 90 ASP H H 8.22 0.03 1 709 76 90 ASP CA C 56.33 0.25 1 710 76 90 ASP HA H 4.16 0.03 1 711 76 90 ASP CB C 39.65 0.25 1 712 76 90 ASP HB3 H 2.99 0.03 2 713 76 90 ASP HB2 H 2.87 0.03 2 714 77 91 LYS N N 116.31 0.15 1 715 77 91 LYS H H 7.66 0.03 1 716 77 91 LYS CA C 54.60 0.25 1 717 77 91 LYS HA H 4.78 0.03 1 718 77 91 LYS CB C 34.10 0.25 1 719 77 91 LYS HB3 H 1.80 0.03 2 720 77 91 LYS HB2 H 1.71 0.03 2 721 77 91 LYS CG C 25.22 0.25 1 722 77 91 LYS HG3 H 1.31 0.03 2 723 77 91 LYS HG2 H 1.44 0.03 2 724 77 91 LYS CD C 28.93 0.25 1 725 77 91 LYS HD3 H 1.43 0.03 2 726 77 91 LYS CE C 42.23 0.25 1 727 77 91 LYS HE3 H 2.96 0.03 2 728 78 92 TRP N N 121.63 0.15 1 729 78 92 TRP H H 8.59 0.03 1 730 78 92 TRP CA C 57.34 0.25 1 731 78 92 TRP HA H 4.92 0.03 1 732 78 92 TRP CB C 29.93 0.25 1 733 78 92 TRP HB3 H 3.04 0.03 1 734 78 92 TRP HB2 H 3.04 0.03 1 735 78 92 TRP CD1 C 126.41 0.25 2 736 78 92 TRP HD1 H 7.34 0.03 1 737 78 92 TRP NE1 N 129.95 0.15 1 738 78 92 TRP HE1 H 10.52 0.03 2 739 78 92 TRP CZ2 C 114.77 0.25 2 740 78 92 TRP HZ2 H 7.28 0.03 2 741 79 93 HIS N N 117.36 0.15 1 742 79 93 HIS H H 9.18 0.03 1 743 79 93 HIS CA C 53.81 0.25 1 744 79 93 HIS HA H 5.24 0.03 1 745 79 93 HIS CB C 32.14 0.25 1 746 79 93 HIS HB3 H 3.36 0.03 2 747 79 93 HIS HB2 H 3.16 0.03 2 748 79 93 HIS CD2 C 120.66 0.25 1 749 79 93 HIS HD2 H 7.13 0.03 2 750 80 94 LYS N N 126.71 0.15 1 751 80 94 LYS H H 9.31 0.03 1 752 80 94 LYS CA C 57.46 0.25 1 753 80 94 LYS HA H 3.54 0.03 1 754 80 94 LYS CB C 32.54 0.25 1 755 80 94 LYS HB3 H 1.84 0.03 2 756 80 94 LYS HB2 H 1.66 0.03 2 757 80 94 LYS CG C 25.07 0.25 1 758 80 94 LYS HG3 H 1.22 0.03 2 759 80 94 LYS HG2 H 1.49 0.03 2 760 80 94 LYS CD C 28.90 0.25 1 761 80 94 LYS HD3 H 1.64 0.03 2 762 80 94 LYS CE C 42.22 0.25 1 763 80 94 LYS HE3 H 3.04 0.03 2 764 81 95 LYS N N 126.57 0.15 1 765 81 95 LYS H H 8.36 0.03 1 766 81 95 LYS CA C 57.85 0.25 1 767 81 95 LYS HA H 4.19 0.03 1 768 81 95 LYS CB C 33.28 0.25 1 769 81 95 LYS HB3 H 1.86 0.03 2 770 81 95 LYS HB2 H 1.57 0.03 2 771 81 95 LYS CG C 25.74 0.25 1 772 81 95 LYS HG3 H 1.15 0.03 1 773 81 95 LYS HG2 H 1.15 0.03 1 774 81 95 LYS CD C 29.10 0.25 1 775 81 95 LYS HD3 H 1.41 0.03 2 776 81 95 LYS CE C 42.08 0.25 1 777 81 95 LYS HE3 H 2.92 0.03 2 778 82 96 SER N N 122.08 0.15 1 779 82 96 SER H H 8.00 0.03 1 780 82 96 SER CA C 59.80 0.25 1 781 82 96 SER HA H 4.26 0.03 1 782 82 96 SER CB C 64.76 0.25 1 783 82 96 SER HB3 H 3.83 0.03 2 stop_ save_