data_18332 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; E. coli Protein ; _BMRB_accession_number 18332 _BMRB_flat_file_name bmr18332.str _Entry_type original _Submission_date 2012-03-16 _Accession_date 2012-03-16 _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 Prehna Gerd . . 2 Zhang Guijin . . 3 Gong Xiandi . . 4 Duszyk Marek . . 5 Okon Mark . . 6 McIntosh Lawrence P. . 7 Weiner Joel H. . 8 Strynadka Natalie CJ . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 382 "13C chemical shifts" 239 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-06-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A protein export pathway involving Escherichia coli porins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22658749 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prehna Gerd . . 2 Zhang Guijin . . 3 Gong Xiandi . . 4 Duszyk Marek . . 5 Okon Mark . . 6 McIntosh Lawrence P. . 7 Weiner Joel H. . 8 Strynadka Natalie C.J. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 20 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1154 _Page_last 1166 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Escherichia coli Porins' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Escherichia coli Porins' $E_coli_protein 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_E_coli_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E_coli_protein _Molecular_mass 11054.386 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; ANNETSKSVTFPKCEDLDAA GIAASVKRDYQQNRVARWAD DQKIVGQADPVAWVSLQDIQ GKDDKWSVPLTVRGKSADIH YQVSVDCKAGMAEYQRRLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 ALA 2 23 ASN 3 24 ASN 4 25 GLU 5 26 THR 6 27 SER 7 28 LYS 8 29 SER 9 30 VAL 10 31 THR 11 32 PHE 12 33 PRO 13 34 LYS 14 35 CYS 15 36 GLU 16 37 ASP 17 38 LEU 18 39 ASP 19 40 ALA 20 41 ALA 21 42 GLY 22 43 ILE 23 44 ALA 24 45 ALA 25 46 SER 26 47 VAL 27 48 LYS 28 49 ARG 29 50 ASP 30 51 TYR 31 52 GLN 32 53 GLN 33 54 ASN 34 55 ARG 35 56 VAL 36 57 ALA 37 58 ARG 38 59 TRP 39 60 ALA 40 61 ASP 41 62 ASP 42 63 GLN 43 64 LYS 44 65 ILE 45 66 VAL 46 67 GLY 47 68 GLN 48 69 ALA 49 70 ASP 50 71 PRO 51 72 VAL 52 73 ALA 53 74 TRP 54 75 VAL 55 76 SER 56 77 LEU 57 78 GLN 58 79 ASP 59 80 ILE 60 81 GLN 61 82 GLY 62 83 LYS 63 84 ASP 64 85 ASP 65 86 LYS 66 87 TRP 67 88 SER 68 89 VAL 69 90 PRO 70 91 LEU 71 92 THR 72 93 VAL 73 94 ARG 74 95 GLY 75 96 LYS 76 97 SER 77 98 ALA 78 99 ASP 79 100 ILE 80 101 HIS 81 102 TYR 82 103 GLN 83 104 VAL 84 105 SER 85 106 VAL 86 107 ASP 87 108 CYS 88 109 LYS 89 110 ALA 90 111 GLY 91 112 MET 92 113 ALA 93 114 GLU 94 115 TYR 95 116 GLN 96 117 ARG 97 118 ARG 98 119 LEU 99 120 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2LQV Yebf 100.00 105 100.00 100.00 4.68e-65 DBJ BAA15653 "hypothetical protein [Escherichia coli str. K12 substr. W3110]" 97.98 122 100.00 100.00 1.54e-63 DBJ BAB35980 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 97.98 122 98.97 98.97 1.50e-62 DBJ BAG77546 "conserved hypothetical protein [Escherichia coli SE11]" 97.98 118 98.97 98.97 1.74e-62 DBJ BAI25924 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 97.98 118 98.97 98.97 1.74e-62 DBJ BAI36219 "conserved predicted protein [Escherichia coli O111:H- str. 11128]" 97.98 118 98.97 98.97 1.74e-62 EMBL CAP76337 "Protein yebF [Escherichia coli LF82]" 97.98 118 97.94 97.94 2.77e-61 EMBL CAQ32323 "predicted protein [Escherichia coli BL21(DE3)]" 97.98 118 98.97 98.97 1.74e-62 EMBL CAQ98773 "conserved hypothetical protein [Escherichia coli IAI1]" 97.98 122 98.97 98.97 1.50e-62 EMBL CAR03207 "conserved hypothetical protein [Escherichia coli S88]" 97.98 122 98.97 98.97 1.50e-62 EMBL CAR08244 "conserved hypothetical protein [Escherichia coli ED1a]" 97.98 122 98.97 98.97 1.50e-62 GB AAA23859 "putative [Escherichia coli]" 97.98 122 100.00 100.00 1.54e-63 GB AAC74917 "extracellular Colicin M immunity family protein [Escherichia coli str. K-12 substr. MG1655]" 97.98 118 100.00 100.00 2.34e-63 GB AAG56837 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 97.98 122 98.97 98.97 1.33e-62 GB AAN43416 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 97.98 118 97.94 97.94 1.44e-61 GB AAN80718 "Hypothetical lipoprotein yebF precursor [Escherichia coli CFT073]" 97.98 122 98.97 98.97 1.50e-62 REF NP_310584 "hypothetical protein ECs2557 [Escherichia coli O157:H7 str. Sakai]" 97.98 122 98.97 98.97 1.50e-62 REF NP_416361 "extracellular Colicin M immunity family protein [Escherichia coli str. K-12 substr. MG1655]" 97.98 118 100.00 100.00 2.34e-63 REF NP_707709 "hypothetical protein SF1858 [Shigella flexneri 2a str. 301]" 97.98 118 97.94 97.94 1.44e-61 REF WP_000414411 "hypothetical protein [Escherichia coli]" 97.98 122 98.97 98.97 1.50e-62 REF WP_000745667 "hypothetical protein [Escherichia coli]" 81.82 102 98.77 98.77 7.48e-50 SP P33219 "RecName: Full=Protein YebF; Flags: Precursor" 97.98 118 100.00 100.00 2.34e-63 SP Q322G8 "RecName: Full=Protein YebF; Flags: Precursor" 97.98 118 98.97 98.97 1.74e-62 SP Q3Z2J8 "RecName: Full=Protein YebF; Flags: Precursor" 97.98 118 98.97 98.97 1.74e-62 SP Q83KS1 "RecName: Full=Protein YebF; Flags: Precursor" 97.98 118 97.94 97.94 1.44e-61 SP Q8CVZ5 "RecName: Full=Protein YebF; Flags: Precursor" 97.98 118 98.97 98.97 1.74e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E_coli_protein '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 $E_coli_protein 'recombinant technology' . Escherichia coli . pT7-5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $E_coli_protein . mM 0.5 1 '[U-100% 13C; U-100% 15N]' HEPES 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 0.1 mM . . 'natural abundance' PMSF 0.1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details cryoprobe 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_CCC-TOCSY-NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label $sample_1 save_ save_HCC-TOCSY-NNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD-aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD-aromatic _Sample_label $sample_1 save_ save_HBGCBGCCBGCACONNH_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBGCBGCCBGCACONNH _Sample_label $sample_1 save_ save_CT-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 273 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' CCC-TOCSY-NNH HCC-TOCSY-NNH (HB)CB(CGCD)HD-aromatic HBGCBGCCBGCACONNH CT-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Escherichia coli Porins' _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 23 2 ASN HB2 H 2.862 0 2 2 23 2 ASN HB3 H 2.862 0 2 3 23 2 ASN CA C 53.576 0.003 1 4 23 2 ASN CB C 38.913 0.028 1 5 24 3 ASN H H 8.546 0 1 6 24 3 ASN HB2 H 3.195 0 2 7 24 3 ASN HB3 H 2.846 0 2 8 24 3 ASN C C 175.201 0.017 1 9 24 3 ASN CA C 53.609 0 1 10 24 3 ASN CB C 38.885 0 1 11 24 3 ASN N N 119.074 0 1 12 25 4 GLU H H 8.431 0 1 13 25 4 GLU HA H 4.512 0 1 14 25 4 GLU HB2 H 2.134 0 2 15 25 4 GLU HB3 H 2.046 0 2 16 25 4 GLU HG2 H 2.315 0 2 17 25 4 GLU HG3 H 2.315 0 2 18 25 4 GLU C C 176.957 0.025 1 19 25 4 GLU CA C 57.107 0.046 1 20 25 4 GLU CB C 30.502 0.03 1 21 25 4 GLU CG C 36.534 0 1 22 25 4 GLU N N 120.681 0 1 23 26 5 THR H H 8.198 0 1 24 26 5 THR HA H 4.332 0 1 25 26 5 THR HG2 H 1.258 0 1 26 26 5 THR C C 174.268 0.015 1 27 26 5 THR CA C 61.97 0 1 28 26 5 THR CB C 70.089 0 1 29 26 5 THR CG2 C 21.885 0 1 30 26 5 THR N N 113.493 0 1 31 27 6 SER H H 8.18 0 1 32 27 6 SER HA H 5.077 0.001 1 33 27 6 SER HB2 H 3.9 0 2 34 27 6 SER HB3 H 3.037 0 2 35 27 6 SER C C 174.087 0 1 36 27 6 SER CA C 57.821 0 1 37 27 6 SER CB C 64.827 0 1 38 27 6 SER N N 117.653 0 1 39 29 8 SER HA H 5.455 0.003 1 40 29 8 SER HB2 H 3.87 0 2 41 29 8 SER HB3 H 3.87 0 2 42 29 8 SER C C 174.725 0 1 43 29 8 SER CA C 57.885 0.041 1 44 29 8 SER CB C 63.99 0 1 45 30 9 VAL H H 9.435 0 1 46 30 9 VAL HA H 5.002 0.012 1 47 30 9 VAL HB H 2.504 0 1 48 30 9 VAL HG1 H 1.028 0 2 49 30 9 VAL HG2 H 1.141 0.008 2 50 30 9 VAL C C 175.3 0.004 1 51 30 9 VAL CA C 58.828 0.055 1 52 30 9 VAL CB C 36.058 0.002 1 53 30 9 VAL CG1 C 21.93 0 2 54 30 9 VAL CG2 C 19.539 0.082 2 55 30 9 VAL N N 118.961 0.024 1 56 31 10 THR H H 8.284 0.001 1 57 31 10 THR HA H 4.726 0.023 1 58 31 10 THR HB H 4.202 0.018 1 59 31 10 THR HG2 H 1.084 0.018 1 60 31 10 THR C C 173.102 0.026 1 61 31 10 THR CA C 63.291 0.042 1 62 31 10 THR CB C 69.49 0.057 1 63 31 10 THR CG2 C 22.472 0.04 1 64 31 10 THR N N 116.623 0.013 1 65 32 11 PHE H H 8.029 0.002 1 66 32 11 PHE HA H 4.167 0 1 67 32 11 PHE HB2 H 2.794 0 2 68 32 11 PHE HB3 H 2.562 0 2 69 32 11 PHE HD1 H 7.125 0.066 3 70 32 11 PHE HD2 H 7.202 0.02 3 71 32 11 PHE HE2 H 6.765 0.007 3 72 32 11 PHE HZ H 7.36 0 1 73 32 11 PHE C C 172.082 0 1 74 32 11 PHE CA C 55.403 0 1 75 32 11 PHE CB C 39.318 0.032 1 76 32 11 PHE CD1 C 133.06 0 3 77 32 11 PHE CD2 C 132.858 0.084 3 78 32 11 PHE CE2 C 129.053 0.068 3 79 32 11 PHE N N 129.214 0.04 1 80 33 12 PRO HA H 4.13 0 1 81 33 12 PRO HB2 H 2.239 0 2 82 33 12 PRO HB3 H 1.768 0 2 83 33 12 PRO HG2 H 1.543 0 2 84 33 12 PRO HG3 H 1.336 0 2 85 33 12 PRO HD2 H 3.108 0 2 86 33 12 PRO HD3 H 3.108 0 2 87 33 12 PRO CA C 62.885 0 1 88 33 12 PRO CB C 31.435 0 1 89 33 12 PRO CG C 27.409 0 1 90 33 12 PRO CD C 50.101 0 1 91 34 13 LYS H H 7.98 0.004 1 92 34 13 LYS HA H 4.172 0 1 93 34 13 LYS HB2 H 2.207 0 2 94 34 13 LYS HB3 H 1.751 0 2 95 34 13 LYS HG2 H 1.425 0 2 96 34 13 LYS HG3 H 1.679 0 2 97 34 13 LYS HD2 H 1.754 0 2 98 34 13 LYS HD3 H 1.754 0 2 99 34 13 LYS HE2 H 3.056 0 2 100 34 13 LYS HE3 H 3.056 0.001 2 101 34 13 LYS CA C 58.877 0.004 1 102 34 13 LYS CB C 31.852 0.036 1 103 34 13 LYS CG C 25.607 0 1 104 34 13 LYS CD C 29.371 0 1 105 34 13 LYS CE C 42.047 0 1 106 34 13 LYS N N 120.291 0.032 1 107 35 14 CYS H H 8.056 0.006 1 108 35 14 CYS HA H 5.081 0.016 1 109 35 14 CYS HB2 H 3.925 0 2 110 35 14 CYS HB3 H 3.075 0 2 111 35 14 CYS CA C 54.045 0.002 1 112 35 14 CYS CB C 40.904 0.031 1 113 35 14 CYS N N 116.206 0.024 1 114 36 15 GLU H H 8.949 0.003 1 115 36 15 GLU HA H 4.017 0 1 116 36 15 GLU HB2 H 2.123 0 2 117 36 15 GLU HB3 H 2.002 0 2 118 36 15 GLU HG2 H 2.221 0 2 119 36 15 GLU HG3 H 2.221 0 2 120 36 15 GLU CA C 59.377 0.006 1 121 36 15 GLU CB C 29.852 0.03 1 122 36 15 GLU CG C 37.052 0 1 123 36 15 GLU N N 122.11 0.036 1 124 37 16 ASP H H 8.947 0.002 1 125 37 16 ASP HA H 4.586 0 1 126 37 16 ASP HB2 H 2.831 0 2 127 37 16 ASP HB3 H 2.831 0 2 128 37 16 ASP CA C 54.947 0 1 129 37 16 ASP CB C 40.051 0 1 130 37 16 ASP N N 115.46 0.027 1 131 38 17 LEU H H 7.468 0.004 1 132 38 17 LEU HA H 4.55 0.002 1 133 38 17 LEU HB2 H 1.782 0 2 134 38 17 LEU HB3 H 1.479 0 2 135 38 17 LEU HG H 1.653 0 1 136 38 17 LEU HD1 H 0.766 0 2 137 38 17 LEU HD2 H 0.766 0 2 138 38 17 LEU CA C 54.8 0.1 1 139 38 17 LEU CB C 43.291 0.022 1 140 38 17 LEU CG C 26.593 0 1 141 38 17 LEU CD1 C 25.597 0 2 142 38 17 LEU CD2 C 22.78 0 2 143 38 17 LEU N N 119.514 0.05 1 144 39 18 ASP H H 7.645 0.001 1 145 39 18 ASP HA H 4.831 0 1 146 39 18 ASP HB2 H 3.192 0 2 147 39 18 ASP HB3 H 2.846 0 2 148 39 18 ASP CA C 51.261 0 1 149 39 18 ASP CB C 41.863 0 1 150 39 18 ASP N N 118.819 0.009 1 151 40 19 ALA H H 8.457 0.003 1 152 40 19 ALA HA H 3.202 0 1 153 40 19 ALA HB H 1.43 0 1 154 40 19 ALA CA C 55.69 0.002 1 155 40 19 ALA CB C 18.317 0.041 1 156 40 19 ALA N N 120.945 0.027 1 157 41 20 ALA H H 7.944 0.002 1 158 41 20 ALA HA H 3.921 0 1 159 41 20 ALA HB H 1.417 0 1 160 41 20 ALA CA C 55.042 0.069 1 161 41 20 ALA CB C 17.773 0.115 1 162 41 20 ALA N N 117.582 0.005 1 163 42 21 GLY H H 8.278 0.003 1 164 42 21 GLY HA2 H 3.933 0 2 165 42 21 GLY HA3 H 3.768 0 2 166 42 21 GLY CA C 47.069 0.02 1 167 42 21 GLY N N 109.614 0.015 1 168 43 22 ILE H H 8.631 0.001 1 169 43 22 ILE HA H 3.731 0 1 170 43 22 ILE HB H 1.188 0 1 171 43 22 ILE HG12 H 0.647 0 2 172 43 22 ILE HG13 H -0.16 0 2 173 43 22 ILE HG2 H 0.224 0 1 174 43 22 ILE HD1 H 0.393 0 1 175 43 22 ILE CA C 61.614 0.017 1 176 43 22 ILE CB C 35.84 0.004 1 177 43 22 ILE CG1 C 26.384 0 1 178 43 22 ILE CG2 C 17.602 0 1 179 43 22 ILE CD1 C 11.874 0 1 180 43 22 ILE N N 126.734 0.017 1 181 44 23 ALA H H 8.347 0.002 1 182 44 23 ALA HA H 3.676 0 1 183 44 23 ALA HB H 1.37 0 1 184 44 23 ALA CA C 55.788 0.001 1 185 44 23 ALA CB C 18.707 0.062 1 186 44 23 ALA N N 123.871 0.021 1 187 45 24 ALA H H 7.593 0.002 1 188 45 24 ALA HA H 4.047 0 1 189 45 24 ALA HB H 1.539 0 1 190 45 24 ALA CA C 55.068 0.065 1 191 45 24 ALA CB C 18.177 0.12 1 192 45 24 ALA N N 117.86 0.016 1 193 46 25 SER H H 8.086 0.002 1 194 46 25 SER HA H 4.103 0 1 195 46 25 SER HB2 H 3.919 0 2 196 46 25 SER HB3 H 3.919 0 2 197 46 25 SER CA C 62.044 0.081 1 198 46 25 SER CB C 63.061 0.027 1 199 46 25 SER N N 115.177 0.008 1 200 47 26 VAL H H 8.733 0.013 1 201 47 26 VAL HA H 3.831 0 1 202 47 26 VAL HB H 2.038 0 1 203 47 26 VAL HG1 H 0.77 0 2 204 47 26 VAL HG2 H 0.77 0 2 205 47 26 VAL CA C 67.401 0 1 206 47 26 VAL CB C 31.775 0 1 207 47 26 VAL CG1 C 19.265 0 2 208 47 26 VAL CG2 C 18.26 0 2 209 47 26 VAL N N 123.762 0.013 1 210 48 27 LYS H H 7.931 0.007 1 211 48 27 LYS HA H 3.729 0.005 1 212 48 27 LYS HB2 H 1.924 0 2 213 48 27 LYS HB3 H 1.924 0 2 214 48 27 LYS HG2 H 1.534 0 2 215 48 27 LYS HG3 H 1.261 0 2 216 48 27 LYS HD2 H 1.786 0 2 217 48 27 LYS HD3 H 1.706 0 2 218 48 27 LYS HE2 H 3.041 0 2 219 48 27 LYS HE3 H 3.041 0 2 220 48 27 LYS CA C 61.242 0.097 1 221 48 27 LYS CB C 32.696 0.06 1 222 48 27 LYS CG C 25.601 0 1 223 48 27 LYS CD C 29.88 0 1 224 48 27 LYS CE C 41.799 0 1 225 48 27 LYS N N 118.412 0.048 1 226 49 28 ARG H H 7.941 0.008 1 227 49 28 ARG HA H 4.123 0 1 228 49 28 ARG HB2 H 1.871 0 2 229 49 28 ARG HB3 H 1.871 0 2 230 49 28 ARG HG2 H 1.495 0 2 231 49 28 ARG HG3 H 1.495 0 2 232 49 28 ARG HD2 H 3.18 0 2 233 49 28 ARG HD3 H 3.18 0 2 234 49 28 ARG CA C 59.414 0.041 1 235 49 28 ARG CB C 30.338 0.016 1 236 49 28 ARG CG C 27.321 0 1 237 49 28 ARG CD C 43.427 0 1 238 49 28 ARG N N 116.894 0.086 1 239 50 29 ASP H H 8.25 0.003 1 240 50 29 ASP HA H 4.161 0 1 241 50 29 ASP HB2 H 2.974 0 2 242 50 29 ASP HB3 H 2.649 0 2 243 50 29 ASP CA C 58.581 0.023 1 244 50 29 ASP CB C 43.769 0.01 1 245 50 29 ASP N N 119.598 0.03 1 246 51 30 TYR H H 8.68 0.005 1 247 51 30 TYR HB2 H 2.867 0 2 248 51 30 TYR HB3 H 2.809 0 2 249 51 30 TYR HD1 H 7.051 0.004 3 250 51 30 TYR HD2 H 7.075 0.01 3 251 51 30 TYR HE1 H 6.502 0.018 3 252 51 30 TYR HE2 H 6.771 0 3 253 51 30 TYR CA C 62.615 0 1 254 51 30 TYR CB C 38.668 0.042 1 255 51 30 TYR CD1 C 133.171 0 3 256 51 30 TYR CD2 C 130.497 0.099 3 257 51 30 TYR CE1 C 118.363 0.043 3 258 51 30 TYR CE2 C 118.283 0 3 259 51 30 TYR N N 119.757 0.038 1 260 52 31 GLN H H 8.287 0 1 261 52 31 GLN HA H 4.126 0 1 262 52 31 GLN HB2 H 2.846 0 2 263 52 31 GLN HB3 H 2.717 0 2 264 52 31 GLN HG2 H 2.241 0 2 265 52 31 GLN HG3 H 2.241 0 2 266 52 31 GLN C C 178.235 0 1 267 52 31 GLN CA C 59.256 0 1 268 52 31 GLN N N 115.572 0 1 269 53 32 GLN H H 8.848 0.007 1 270 53 32 GLN HB2 H 1.958 0 2 271 53 32 GLN HB3 H 1.958 0 2 272 53 32 GLN HG2 H 2.444 0 2 273 53 32 GLN HG3 H 2.259 0 2 274 53 32 GLN C C 177.224 0 1 275 53 32 GLN CA C 57.673 0 1 276 53 32 GLN CB C 29.425 0.117 1 277 53 32 GLN N N 114.416 0.037 1 278 66 45 VAL HA H 4.239 0 1 279 66 45 VAL HB H 2.427 0 1 280 66 45 VAL HG1 H 1.014 0 2 281 66 45 VAL HG2 H 1.108 0 2 282 66 45 VAL CA C 63.712 0 1 283 66 45 VAL CB C 32.252 0 1 284 66 45 VAL CG1 C 22.023 0 2 285 66 45 VAL CG2 C 20.272 0 2 286 67 46 GLY H H 8.027 0 1 287 67 46 GLY CA C 45.91 0 1 288 67 46 GLY N N 108.542 0.002 1 289 71 50 PRO HA H 4.129 0 1 290 71 50 PRO HB2 H 2.055 0 2 291 71 50 PRO HB3 H 2.055 0 2 292 71 50 PRO HG2 H 1.565 0 2 293 71 50 PRO HG3 H 1.466 0 2 294 71 50 PRO HD2 H 3.116 0 2 295 71 50 PRO HD3 H 3.116 0 2 296 71 50 PRO C C 176.009 0 1 297 71 50 PRO CA C 62.889 0 1 298 71 50 PRO CB C 32.769 0 1 299 71 50 PRO CG C 27.433 0 1 300 72 51 VAL H H 8.537 0 1 301 72 51 VAL HA H 4.166 0 1 302 72 51 VAL HB H 1.872 0 1 303 72 51 VAL HG1 H 0.895 0 2 304 72 51 VAL HG2 H 0.895 0 2 305 72 51 VAL C C 174.364 0.008 1 306 72 51 VAL CA C 62.794 0.053 1 307 72 51 VAL CB C 32.947 0.072 1 308 72 51 VAL CG1 C 21.413 0 2 309 72 51 VAL CG2 C 21.413 0 2 310 72 51 VAL N N 123.129 0 1 311 73 52 ALA H H 8.272 0 1 312 73 52 ALA HA H 5.437 0 1 313 73 52 ALA HB H 1.292 0 1 314 73 52 ALA C C 176.104 0.01 1 315 73 52 ALA CA C 50.307 0.027 1 316 73 52 ALA CB C 21.672 0.006 1 317 73 52 ALA N N 128.689 0 1 318 74 53 TRP H H 9.301 0 1 319 74 53 TRP HA H 4.89 0 1 320 74 53 TRP HB2 H 3.232 0 2 321 74 53 TRP HB3 H 3.132 0 2 322 74 53 TRP HD1 H 7.123 0.001 1 323 74 53 TRP HE1 H 10.082 0.001 1 324 74 53 TRP HE3 H 7.496 0.001 1 325 74 53 TRP HH2 H 7.197 0 1 326 74 53 TRP C C 174.515 0 1 327 74 53 TRP CA C 56.883 0 1 328 74 53 TRP CB C 32.12 0.051 1 329 74 53 TRP CD1 C 127.103 0.065 1 330 74 53 TRP CE3 C 120.589 0.104 1 331 74 53 TRP CH2 C 124.449 0 1 332 74 53 TRP N N 122.55 0 1 333 74 53 TRP NE1 N 129.79 0 1 334 75 54 VAL HA H 4.424 0 1 335 75 54 VAL HB H 1.722 0 1 336 75 54 VAL HG1 H 0.833 0 2 337 75 54 VAL HG2 H 0.747 0 2 338 75 54 VAL C C 174.906 0 1 339 75 54 VAL CA C 60.326 0 1 340 75 54 VAL CB C 34.985 0 1 341 75 54 VAL CG1 C 21.667 0 2 342 75 54 VAL CG2 C 21.667 0 2 343 76 55 SER H H 7.855 0.011 1 344 76 55 SER HA H 4.427 0 1 345 76 55 SER HB2 H 4.005 0 2 346 76 55 SER HB3 H 3.849 0 2 347 76 55 SER CA C 55.979 0 1 348 76 55 SER CB C 62.223 0 1 349 76 55 SER N N 121.442 0.059 1 350 77 56 LEU H H 8.256 0.002 1 351 77 56 LEU HA H 3.829 0 1 352 77 56 LEU HB2 H 1.71 0 2 353 77 56 LEU HB3 H 1.59 0 2 354 77 56 LEU HD1 H 0.903 0 2 355 77 56 LEU HD2 H 0.83 0 2 356 77 56 LEU CA C 58.257 0.006 1 357 77 56 LEU CB C 41.844 0.024 1 358 77 56 LEU CG C 27.361 0 1 359 77 56 LEU CD1 C 24.567 0 2 360 77 56 LEU CD2 C 24.567 0 2 361 77 56 LEU N N 129.932 0.013 1 362 78 57 GLN H H 8.614 0.005 1 363 78 57 GLN HA H 4.186 0 1 364 78 57 GLN HB2 H 2.1 0 2 365 78 57 GLN HB3 H 2.1 0 2 366 78 57 GLN HG2 H 2.42 0 2 367 78 57 GLN HG3 H 2.42 0 2 368 78 57 GLN HE21 H 7.639 0 2 369 78 57 GLN HE22 H 6.878 0 2 370 78 57 GLN CA C 57.73 0.047 1 371 78 57 GLN CB C 28.156 0.033 1 372 78 57 GLN CG C 33.567 0 1 373 78 57 GLN N N 115.179 0.03 1 374 78 57 GLN NE2 N 112.442 0.019 1 375 79 58 ASP H H 7.486 0.002 1 376 79 58 ASP HA H 4.901 0 1 377 79 58 ASP HB2 H 3.049 0 2 378 79 58 ASP HB3 H 2.563 0 2 379 79 58 ASP CA C 54.261 0.008 1 380 79 58 ASP CB C 43.008 0.025 1 381 79 58 ASP N N 116.803 0.013 1 382 80 59 ILE H H 7.278 0.003 1 383 80 59 ILE HA H 4.344 0 1 384 80 59 ILE HB H 1.964 0 1 385 80 59 ILE HG12 H 2.137 0 2 386 80 59 ILE HG13 H 1.123 0 2 387 80 59 ILE HG2 H 1.123 0 1 388 80 59 ILE HD1 H 0.903 0 1 389 80 59 ILE CA C 63.397 0.006 1 390 80 59 ILE CB C 38.796 0.019 1 391 80 59 ILE CG1 C 29.225 0 1 392 80 59 ILE CG2 C 18.227 0 1 393 80 59 ILE CD1 C 15.652 0 1 394 80 59 ILE N N 121.887 0.036 1 395 81 60 GLN H H 8.318 0.005 1 396 81 60 GLN HA H 4.983 0 1 397 81 60 GLN HB2 H 2.16 0 2 398 81 60 GLN HB3 H 1.937 0 2 399 81 60 GLN HG2 H 2.408 0 2 400 81 60 GLN HG3 H 2.408 0 2 401 81 60 GLN HE21 H 7.481 0 2 402 81 60 GLN HE22 H 6.787 0 2 403 81 60 GLN CA C 54.165 0.007 1 404 81 60 GLN CB C 32.639 0.015 1 405 81 60 GLN CG C 33.606 0 1 406 81 60 GLN N N 126.14 0.017 1 407 81 60 GLN NE2 N 112.142 0.008 1 408 82 61 GLY H H 8.484 0.004 1 409 82 61 GLY HA2 H 4.161 0 2 410 82 61 GLY HA3 H 3.108 0 2 411 82 61 GLY CA C 45.844 0.016 1 412 82 61 GLY N N 111.215 0.016 1 413 83 62 LYS H H 7.669 0.004 1 414 83 62 LYS HA H 3.986 0.017 1 415 83 62 LYS HB2 H 1.66 0 2 416 83 62 LYS HB3 H 1.66 0 2 417 83 62 LYS HG2 H 1.221 0 2 418 83 62 LYS HG3 H 1.221 0 2 419 83 62 LYS HD2 H 1.561 0 2 420 83 62 LYS HD3 H 1.561 0 2 421 83 62 LYS HE2 H 2.946 0 2 422 83 62 LYS HE3 H 2.946 0 2 423 83 62 LYS CA C 56.248 0.007 1 424 83 62 LYS CB C 34.501 0.038 1 425 83 62 LYS CG C 24.037 0 1 426 83 62 LYS CD C 29.206 0.359 1 427 83 62 LYS CE C 42.087 0 1 428 83 62 LYS N N 119.467 0.011 1 429 84 63 ASP H H 9.052 0.006 1 430 84 63 ASP HA H 4.181 0 1 431 84 63 ASP HB2 H 2.812 0 2 432 84 63 ASP HB3 H 2.584 0 2 433 84 63 ASP CA C 56.029 0.074 1 434 84 63 ASP CB C 39.258 0.026 1 435 84 63 ASP N N 124.24 0.011 1 436 85 64 ASP H H 8.261 0.001 1 437 85 64 ASP HA H 4.24 0 1 438 85 64 ASP HB2 H 3.034 0 2 439 85 64 ASP HB3 H 2.831 0 2 440 85 64 ASP CA C 56.115 0.026 1 441 85 64 ASP CB C 40.468 0 1 442 85 64 ASP N N 110.367 0.005 1 443 86 65 LYS H H 7.46 0.004 1 444 86 65 LYS HA H 5.352 0 1 445 86 65 LYS HB2 H 1.746 0 2 446 86 65 LYS HB3 H 1.746 0 2 447 86 65 LYS HG2 H 1.47 0 2 448 86 65 LYS HG3 H 1.319 0 2 449 86 65 LYS HD2 H 1.649 0 2 450 86 65 LYS HD3 H 1.649 0 2 451 86 65 LYS HE2 H 2.997 0 2 452 86 65 LYS HE3 H 2.997 0 2 453 86 65 LYS CA C 55.218 0.064 1 454 86 65 LYS CB C 34.418 0.036 1 455 86 65 LYS CG C 25.488 0 1 456 86 65 LYS CD C 29.402 0 1 457 86 65 LYS CE C 42.285 0 1 458 86 65 LYS N N 119.587 0.014 1 459 87 66 TRP H H 8.903 0.006 1 460 87 66 TRP HA H 5.307 0 1 461 87 66 TRP HB2 H 3.045 0 2 462 87 66 TRP HB3 H 2.628 0 2 463 87 66 TRP HD1 H 6.872 0.002 1 464 87 66 TRP HE1 H 10.705 0.003 1 465 87 66 TRP HE3 H 7.217 0.003 1 466 87 66 TRP HZ2 H 7.484 0.007 1 467 87 66 TRP HZ3 H 6.912 0.012 1 468 87 66 TRP HH2 H 7.091 0.004 1 469 87 66 TRP C C 175.839 0.012 1 470 87 66 TRP CA C 55.834 0.049 1 471 87 66 TRP CB C 34.217 0.061 1 472 87 66 TRP CD1 C 127.039 0.054 1 473 87 66 TRP CE3 C 119.937 0.125 1 474 87 66 TRP CZ2 C 114.62 0.04 1 475 87 66 TRP CZ3 C 120.499 0.156 1 476 87 66 TRP CH2 C 123.762 0.083 1 477 87 66 TRP N N 121.49 0.039 1 478 87 66 TRP NE1 N 130.987 0 1 479 88 67 SER H H 9.382 0.002 1 480 88 67 SER HA H 5.236 0.026 1 481 88 67 SER HB2 H 3.878 0 2 482 88 67 SER HB3 H 3.732 0 2 483 88 67 SER CA C 57.197 0.009 1 484 88 67 SER CB C 63.945 0.005 1 485 88 67 SER N N 118.488 0.013 1 486 89 68 VAL H H 9.36 0 1 487 89 68 VAL HA H 4.62 0 1 488 89 68 VAL HB H 2.096 0 1 489 89 68 VAL HG1 H 0.793 0 2 490 89 68 VAL HG2 H 0.724 0 2 491 89 68 VAL CA C 59.246 0 1 492 89 68 VAL CB C 35.649 0 1 493 89 68 VAL N N 127.693 0.012 1 494 90 69 PRO HA H 4.077 0 1 495 90 69 PRO HB2 H 2.344 0 2 496 90 69 PRO HB3 H 2.344 0 2 497 90 69 PRO HG2 H 2.106 0 2 498 90 69 PRO HG3 H 2.344 0 2 499 90 69 PRO C C 174.726 0 1 500 90 69 PRO CA C 61.967 0 1 501 90 69 PRO CB C 31.095 0 1 502 90 69 PRO CG C 28.153 0 1 503 91 70 LEU H H 8.767 0.015 1 504 91 70 LEU HA H 4.818 0 1 505 91 70 LEU HB2 H 1.671 0 2 506 91 70 LEU HB3 H 1.205 0 2 507 91 70 LEU HG H 1.093 0 1 508 91 70 LEU HD1 H 0.582 0 2 509 91 70 LEU HD2 H 0.385 0 2 510 91 70 LEU C C 173.906 0.043 1 511 91 70 LEU CA C 53.978 0 1 512 91 70 LEU CB C 46.386 0 1 513 91 70 LEU CG C 26.036 0 1 514 91 70 LEU CD1 C 24.908 0.06 2 515 91 70 LEU CD2 C 24.776 0 2 516 91 70 LEU N N 126.522 0.083 1 517 92 71 THR H H 9.034 0 1 518 92 71 THR HA H 5.105 0 1 519 92 71 THR HB H 5.105 0 1 520 93 72 VAL HA H 4.532 0 1 521 93 72 VAL HB H 1.972 0 1 522 93 72 VAL HG1 H 1.006 0 2 523 93 72 VAL HG2 H 0.546 0 2 524 93 72 VAL CA C 61.333 0 1 525 93 72 VAL CB C 33.826 0 1 526 93 72 VAL CG1 C 21.891 0 2 527 93 72 VAL CG2 C 19.445 0 2 528 94 73 ARG H H 8.833 0.004 1 529 94 73 ARG HA H 4.9 0 1 530 94 73 ARG HB2 H 1.929 0 2 531 94 73 ARG HB3 H 1.929 0 2 532 94 73 ARG HG2 H 1.71 0 2 533 94 73 ARG HG3 H 1.58 0 2 534 94 73 ARG HD2 H 3.051 0 2 535 94 73 ARG HD3 H 3.051 0 2 536 94 73 ARG CA C 55.931 0.037 1 537 94 73 ARG CB C 31.104 0.064 1 538 94 73 ARG CG C 26.836 0 1 539 94 73 ARG CD C 43.386 0 1 540 94 73 ARG N N 126.565 0.021 1 541 95 74 GLY H H 8.562 0.004 1 542 95 74 GLY HA2 H 4.859 0.007 2 543 95 74 GLY HA3 H 4.12 0 2 544 95 74 GLY CA C 44.454 0.054 1 545 95 74 GLY N N 112.938 0.11 1 546 96 75 LYS H H 8.074 0.006 1 547 96 75 LYS HA H 4.243 0 1 548 96 75 LYS HB2 H 1.936 0 2 549 96 75 LYS HB3 H 1.936 0 2 550 96 75 LYS HG2 H 1.539 0 2 551 96 75 LYS HG3 H 1.539 0 2 552 96 75 LYS HD2 H 1.756 0 2 553 96 75 LYS HD3 H 1.756 0 2 554 96 75 LYS HE2 H 3.044 0 2 555 96 75 LYS HE3 H 3.044 0 2 556 96 75 LYS CA C 59.295 0.022 1 557 96 75 LYS CB C 32.597 0.057 1 558 96 75 LYS CG C 24.654 0 1 559 96 75 LYS CD C 29.202 0 1 560 96 75 LYS N N 119.229 0.015 1 561 97 76 SER H H 8.828 0.01 1 562 97 76 SER HA H 4.625 0 1 563 97 76 SER HB2 H 3.865 0 2 564 97 76 SER HB3 H 3.865 0 2 565 97 76 SER CA C 58.593 0.1 1 566 97 76 SER CB C 64.106 0.025 1 567 97 76 SER N N 111.88 0.024 1 568 98 77 ALA H H 7.341 0.002 1 569 98 77 ALA HA H 4.121 0 1 570 98 77 ALA HB H 0.967 0 1 571 98 77 ALA CA C 51.218 0.006 1 572 98 77 ALA CB C 21.866 0.053 1 573 98 77 ALA N N 122.995 0.013 1 574 99 78 ASP H H 8.206 0.003 1 575 99 78 ASP HA H 5.435 0 1 576 99 78 ASP HB2 H 2.483 0 2 577 99 78 ASP HB3 H 2.483 0 2 578 99 78 ASP CA C 52.144 0 1 579 99 78 ASP CB C 43.392 0 1 580 99 78 ASP N N 115.649 0.006 1 581 100 79 ILE H H 9.039 0 1 582 100 79 ILE HA H 4.177 0 1 583 100 79 ILE HB H 1.847 0 1 584 100 79 ILE HG12 H 1.438 0 2 585 100 79 ILE HG13 H 1.151 0 2 586 100 79 ILE HG2 H 0.861 0 1 587 100 79 ILE HD1 H 0.861 0 1 588 100 79 ILE CA C 60.56 0 1 589 100 79 ILE CB C 41.095 0 1 590 100 79 ILE CG1 C 27.478 0.016 1 591 100 79 ILE CG2 C 17.511 0 1 592 100 79 ILE CD1 C 12.991 0 1 593 100 79 ILE N N 120.032 0 1 594 101 80 HIS HD2 H 6.951 0 1 595 101 80 HIS HE1 H 8.187 0 1 596 101 80 HIS CD2 C 118.602 0 1 597 101 80 HIS CE1 C 136.46 0 1 598 104 83 VAL HA H 4.779 0 1 599 104 83 VAL HB H 1.907 0 1 600 104 83 VAL HG1 H 0.425 0 2 601 104 83 VAL HG2 H -0.074 0 2 602 104 83 VAL CA C 61.192 0 1 603 104 83 VAL CB C 31.896 0 1 604 104 83 VAL CG1 C 22.499 0 2 605 104 83 VAL CG2 C 20.132 0 2 606 105 84 SER H H 8.973 0.004 1 607 105 84 SER HA H 5.393 0 1 608 105 84 SER HB2 H 3.887 0 2 609 105 84 SER HB3 H 3.887 0 2 610 105 84 SER CA C 56.419 0.029 1 611 105 84 SER CB C 63.496 0.009 1 612 105 84 SER N N 124.376 0.033 1 613 106 85 VAL H H 9.254 0.001 1 614 106 85 VAL HA H 4.09 0 1 615 106 85 VAL HB H 1.78 0 1 616 106 85 VAL HG1 H 0.501 0 2 617 106 85 VAL HG2 H 0.155 0 2 618 106 85 VAL CA C 61.843 0.012 1 619 106 85 VAL CB C 34.995 0.018 1 620 106 85 VAL CG1 C 22.874 0 2 621 106 85 VAL CG2 C 20.563 0 2 622 106 85 VAL N N 127.349 0.013 1 623 107 86 ASP H H 8.877 0.001 1 624 107 86 ASP HA H 5.149 0 1 625 107 86 ASP HB2 H 3.031 0 2 626 107 86 ASP HB3 H 2.538 0 2 627 107 86 ASP CA C 52.528 0.006 1 628 107 86 ASP CB C 41.694 0.03 1 629 107 86 ASP N N 126.522 0.018 1 630 108 87 CYS H H 8.989 0.001 1 631 108 87 CYS HA H 4.828 0 1 632 108 87 CYS HB2 H 3.494 0.014 2 633 108 87 CYS HB3 H 2.757 0.017 2 634 108 87 CYS CA C 57.07 0.016 1 635 108 87 CYS CB C 40.994 0.006 1 636 108 87 CYS N N 120.863 0.011 1 637 109 88 LYS H H 8.374 0.002 1 638 109 88 LYS HA H 4.384 0 1 639 109 88 LYS HB2 H 1.954 0 2 640 109 88 LYS HB3 H 1.954 0 2 641 109 88 LYS HG2 H 1.574 0 2 642 109 88 LYS HG3 H 1.445 0 2 643 109 88 LYS HD2 H 1.763 0 2 644 109 88 LYS HD3 H 1.763 0 2 645 109 88 LYS HE2 H 3.058 0 2 646 109 88 LYS HE3 H 3.058 0 2 647 109 88 LYS CA C 58.418 0.013 1 648 109 88 LYS CB C 32.625 0.032 1 649 109 88 LYS CG C 25.38 0.286 1 650 109 88 LYS CD C 29.252 0 1 651 109 88 LYS CE C 42.009 0 1 652 109 88 LYS N N 118.8 0.015 1 653 110 89 ALA H H 7.777 0.005 1 654 110 89 ALA HA H 4.285 0 1 655 110 89 ALA HB H 1.327 0 1 656 110 89 ALA CA C 52.221 0.009 1 657 110 89 ALA CB C 19.837 0.046 1 658 110 89 ALA N N 119.495 0.027 1 659 111 90 GLY H H 8.084 0.001 1 660 111 90 GLY HA2 H 4.067 0 2 661 111 90 GLY HA3 H 3.913 0 2 662 111 90 GLY CA C 47.745 0.015 1 663 111 90 GLY N N 107.111 0.01 1 664 112 91 MET H H 7.731 0.001 1 665 112 91 MET HA H 5.426 0 1 666 112 91 MET HB2 H 2.126 0 2 667 112 91 MET HB3 H 1.837 0 2 668 112 91 MET HG2 H 2.582 0 2 669 112 91 MET HG3 H 2.42 0 2 670 112 91 MET CA C 53.755 0.014 1 671 112 91 MET CB C 37.293 0.011 1 672 112 91 MET CG C 31.761 0 1 673 112 91 MET N N 118.682 0.01 1 674 113 92 ALA H H 9.225 0.015 1 675 113 92 ALA HA H 5.297 0 1 676 113 92 ALA HB H 0.763 0 1 677 113 92 ALA CA C 50.306 0.015 1 678 113 92 ALA CB C 23.342 0.046 1 679 113 92 ALA N N 123.295 0.043 1 680 114 93 GLU H H 8.84 0.004 1 681 114 93 GLU HA H 5.348 0 1 682 114 93 GLU HB2 H 2.182 0 2 683 114 93 GLU HB3 H 1.945 0 2 684 114 93 GLU HG2 H 2.231 0 2 685 114 93 GLU HG3 H 2.231 0 2 686 114 93 GLU CA C 54.721 0 1 687 114 93 GLU CB C 32.53 0 1 688 114 93 GLU N N 120.553 0.043 1 stop_ save_