data_5166 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of hemolysin expression modulating protein Hha ; _BMRB_accession_number 5166 _BMRB_flat_file_name bmr5166.str _Entry_type new _Submission_date 2001-10-09 _Accession_date 2001-10-09 _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 Yee A. . . 2 Chang X. . . 3 Pineda-Lucena A. . . 4 Wu B. . . 5 Semesi A. . . 6 Le B. . . 7 Ramelot T. . . 8 Lee G. M. . 9 Bhattacharyya S. . . 10 Gutierrez P. . . 11 Denisov A. . . 12 Lee C. H. . 13 Cort J. R. . 14 Kozlov G. . . 15 Liao J. . . 16 Finak G. . . 17 Chen L. . . 18 Wishart D. . . 19 Lee W. . . 20 McIntosh L. P. . 21 Gehring K. . . 22 Kennedy M. A. . 23 Edwards A. M. . 24 Arrowsmith C. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 364 "13C chemical shifts" 236 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-15 update BMRB 'added time domain data' 2001-10-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An NMR Approach to Structural Proteomics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21843898 _PubMed_ID 11854485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee A. . . 2 Chang X. . . 3 Pineda-Lucena A. . . 4 Wu B. . . 5 Semesi A. . . 6 Le B. . . 7 Ramelot T. . . 8 Lee G. M. . 9 Bhattacharyya S. . . 10 Gutierrez P. . . 11 Denisov A. . . 12 Lee C. H. . 13 Cort J. R. . 14 Kozlov G. . . 15 Liao J. . . 16 Finak G. . . 17 Chen L. . . 18 Wishart D. . . 19 Lee W. . . 20 McIntosh L. P. . 21 Gehring K. . . 22 Kennedy M. A. . 23 Edwards A. M. . 24 Arrowsmith C. H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1825 _Page_last 1830 _Year 2002 _Details . loop_ _Keyword Hha 'hemolysin expression modulating protein' 'structural genomics' stop_ save_ ################################## # Molecular system description # ################################## save_system_Hha _Saveframe_category molecular_system _Mol_system_name 'hemolysin expression modulating protein Hha' _Abbreviation_common Hha _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hemolysin expression modulating protein Hha' $Hha stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'hemolysin expression modulating protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hemolysin expression modulating protein' _Abbreviation_common Hha _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MSEKPLTKTDYLMRLRRCQT IDTLERVIEKNKYELSDNEL AVFYSAADHRLAELTMNKLY DKIPSSVWKFIR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 LYS 5 PRO 6 LEU 7 THR 8 LYS 9 THR 10 ASP 11 TYR 12 LEU 13 MET 14 ARG 15 LEU 16 ARG 17 ARG 18 CYS 19 GLN 20 THR 21 ILE 22 ASP 23 THR 24 LEU 25 GLU 26 ARG 27 VAL 28 ILE 29 GLU 30 LYS 31 ASN 32 LYS 33 TYR 34 GLU 35 LEU 36 SER 37 ASP 38 ASN 39 GLU 40 LEU 41 ALA 42 VAL 43 PHE 44 TYR 45 SER 46 ALA 47 ALA 48 ASP 49 HIS 50 ARG 51 LEU 52 ALA 53 GLU 54 LEU 55 THR 56 MET 57 ASN 58 LYS 59 LEU 60 TYR 61 ASP 62 LYS 63 ILE 64 PRO 65 SER 66 SER 67 VAL 68 TRP 69 LYS 70 PHE 71 ILE 72 ARG 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 1JW2 "Solution Structure Of Hemolysin Expression Modulating Protein Hha From Escherichia Coli. Ontario Centre For Structural Proteomi" 100.00 72 100.00 100.00 1.77e-44 DBJ BAB33936 "haemolysin expression modulating protein [Escherichia coli O157:H7 str. Sakai]" 100.00 72 100.00 100.00 1.77e-44 DBJ BAE76239 "modulator of gene expression, with H-NS [Escherichia coli str. K-12 substr. W3110]" 100.00 72 100.00 100.00 1.77e-44 DBJ BAG76009 "haemolysin expression modulating protein [Escherichia coli SE11]" 100.00 72 100.00 100.00 1.77e-44 DBJ BAH62096 "haemolysin expression modulating protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 72 97.22 100.00 2.00e-43 DBJ BAI23833 "gene expression modulator Hha [Escherichia coli O26:H11 str. 11368]" 100.00 72 100.00 100.00 1.77e-44 EMBL CAA41043 "Hha protein [Escherichia coli]" 100.00 72 100.00 100.00 1.77e-44 EMBL CAD04958 "haemolysin expression modulating protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 72 98.61 100.00 8.19e-44 EMBL CAP74993 "Hemolysin expression-modulating protein [Escherichia coli LF82]" 100.00 72 100.00 100.00 1.77e-44 EMBL CAQ30933 "haemolysin expression modulating protein [Escherichia coli BL21(DE3)]" 100.00 72 100.00 100.00 1.77e-44 EMBL CAQ90052 "modulator of gene expression, with H-NS [Escherichia fergusonii ATCC 35469]" 100.00 72 98.61 100.00 8.19e-44 GB AAB40215 "Hha protein [Escherichia coli]" 100.00 139 100.00 100.00 2.65e-44 GB AAC73562 "modulator of gene expression, with H-NS [Escherichia coli str. K-12 substr. MG1655]" 100.00 72 100.00 100.00 1.77e-44 GB AAF67181 "Hha [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 72 98.61 100.00 8.19e-44 GB AAG10072 "Hha [Escherichia coli]" 100.00 72 100.00 100.00 1.77e-44 GB AAG54809 "haemolysin expression modulating protein [Escherichia coli O157:H7 str. EDL933]" 100.00 72 100.00 100.00 1.77e-44 PIR AD0561 "haemolysin expression modulating protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 72 98.61 100.00 8.19e-44 REF NP_286201 "hemolysin expression-modulating protein [Escherichia coli O157:H7 str. EDL933]" 100.00 72 100.00 100.00 1.77e-44 REF NP_308540 "hemolysin expression-modulating protein [Escherichia coli O157:H7 str. Sakai]" 100.00 72 100.00 100.00 1.77e-44 REF NP_414993 "modulator of gene expression, with H-NS [Escherichia coli str. K-12 substr. MG1655]" 100.00 72 100.00 100.00 1.77e-44 REF NP_455070 "hemolysin expression modulating protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 72 98.61 100.00 8.19e-44 REF NP_459468 "hemolysin expression-modulating protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 72 98.61 100.00 8.19e-44 SP P0ACE3 "RecName: Full=Hemolysin expression-modulating protein Hha [Escherichia coli K-12]" 100.00 72 100.00 100.00 1.77e-44 SP P0ACE4 "RecName: Full=Hemolysin expression-modulating protein Hha [Escherichia coli CFT073]" 100.00 72 100.00 100.00 1.77e-44 SP P0ACE5 "RecName: Full=Hemolysin expression-modulating protein Hha [Escherichia coli O157:H7]" 100.00 72 100.00 100.00 1.77e-44 SP P0ACE6 "RecName: Full=Hemolysin expression-modulating protein Hha [Shigella flexneri]" 100.00 72 100.00 100.00 1.77e-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 $Hha '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 $Hha '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 $Hha 2 mM '[U-15N; U-13C]' NaCl 150 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2000.02.14 loop_ _Task processing stop_ _Details Delagio save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.95 loop_ _Task 'data analysis' stop_ _Details Goddard save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CN_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CN NOESY' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_CCC_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCC TOCSY' _Sample_label . save_ save_HCCH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_HCC_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCC TOCSY' _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CN NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 1 K 'ionic strength' 150 . 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 DSS H 1 'methyl protons' ppm 0 internal direct spherical internal parallel 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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 'hemolysin expression modulating protein Hha' _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 MET CA C 56.012 0.041 1 2 . 1 MET CB C 33.311 0.070 1 3 . 1 MET CE C 17.530 0.000 1 4 . 1 MET CG C 32.432 0.028 1 5 . 1 MET HA H 4.570 0.004 1 6 . 1 MET HB2 H 2.109 0.026 1 7 . 1 MET HB3 H 2.182 0.011 1 8 . 1 MET HE H 2.180 0.000 1 9 . 1 MET HG2 H 2.539 0.018 1 10 . 1 MET HG3 H 2.594 0.010 1 11 . 2 SER CA C 59.071 0.000 1 12 . 2 SER CB C 64.288 0.000 1 13 . 3 GLU CA C 57.211 0.060 1 14 . 3 GLU CB C 30.772 0.025 1 15 . 3 GLU CG C 36.901 0.084 1 16 . 3 GLU H H 8.456 0.008 1 17 . 3 GLU HA H 4.387 0.005 1 18 . 3 GLU HB2 H 2.074 0.025 1 19 . 3 GLU HG2 H 2.379 0.015 1 20 . 3 GLU N N 123.269 0.044 1 21 . 4 LYS CA C 54.512 0.024 1 22 . 4 LYS CB C 33.304 0.000 1 23 . 4 LYS H H 8.154 0.006 1 24 . 4 LYS HA H 4.724 0.016 1 25 . 4 LYS HB2 H 1.865 0.027 1 26 . 4 LYS N N 123.416 0.040 1 27 . 5 PRO CA C 63.295 0.065 1 28 . 5 PRO CB C 32.425 0.000 1 29 . 5 PRO CD C 51.146 0.054 1 30 . 5 PRO CG C 28.058 0.097 1 31 . 5 PRO HA H 4.549 0.023 1 32 . 5 PRO HB2 H 2.044 0.001 1 33 . 5 PRO HD2 H 3.783 0.029 1 34 . 5 PRO HD3 H 3.940 0.014 1 35 . 5 PRO HG2 H 2.149 0.008 1 36 . 6 LEU CA C 55.754 0.148 1 37 . 6 LEU CB C 42.751 0.063 1 38 . 6 LEU CD1 C 23.684 0.108 1 39 . 6 LEU CD2 C 25.496 0.063 1 40 . 6 LEU CG C 28.140 0.101 1 41 . 6 LEU H H 8.527 0.039 1 42 . 6 LEU HA H 4.556 0.016 1 43 . 6 LEU HB2 H 1.141 0.011 1 44 . 6 LEU HB3 H 1.570 0.015 1 45 . 6 LEU HD1 H 0.731 0.008 1 46 . 6 LEU HD2 H 0.803 0.013 1 47 . 6 LEU HG H 1.745 0.008 1 48 . 6 LEU N N 123.913 0.051 1 49 . 7 THR CA C 60.689 0.073 1 50 . 7 THR CB C 72.757 0.095 1 51 . 7 THR CG2 C 22.282 0.070 1 52 . 7 THR H H 9.126 0.050 1 53 . 7 THR HA H 4.819 0.013 1 54 . 7 THR HB H 4.724 0.000 1 55 . 7 THR HG2 H 1.433 0.005 1 56 . 7 THR N N 113.152 0.135 1 57 . 8 LYS CA C 61.349 0.064 1 58 . 8 LYS CB C 32.939 0.144 1 59 . 8 LYS CD C 30.475 0.133 1 60 . 8 LYS CE C 42.580 0.000 1 61 . 8 LYS CG C 25.570 0.090 1 62 . 8 LYS H H 9.131 0.041 1 63 . 8 LYS HA H 4.061 0.017 1 64 . 8 LYS HB2 H 2.224 0.003 1 65 . 8 LYS HB3 H 2.044 0.021 1 66 . 8 LYS HD2 H 1.932 0.003 1 67 . 8 LYS HE2 H 2.974 0.015 1 68 . 8 LYS HG2 H 1.328 0.013 1 69 . 8 LYS HG3 H 1.602 0.020 1 70 . 8 LYS N N 121.619 0.074 1 71 . 9 THR CA C 67.163 0.064 1 72 . 9 THR CB C 68.963 0.079 1 73 . 9 THR CG2 C 22.780 0.069 1 74 . 9 THR H H 8.041 0.038 1 75 . 9 THR HA H 3.902 0.013 1 76 . 9 THR HB H 4.139 0.006 1 77 . 9 THR HG2 H 1.332 0.030 1 78 . 9 THR N N 113.944 0.134 1 79 . 10 ASP CA C 58.469 0.073 1 80 . 10 ASP CB C 42.148 0.072 1 81 . 10 ASP H H 7.583 0.052 1 82 . 10 ASP HA H 4.447 0.013 1 83 . 10 ASP HB2 H 2.527 0.012 1 84 . 10 ASP HB3 H 2.864 0.013 1 85 . 10 ASP N N 122.302 0.104 1 86 . 11 TYR CA C 62.819 0.104 1 87 . 11 TYR CB C 39.398 0.054 1 88 . 11 TYR H H 7.946 0.066 1 89 . 11 TYR HA H 4.425 0.011 1 90 . 11 TYR HB2 H 3.009 0.016 1 91 . 11 TYR HB3 H 2.923 0.017 1 92 . 11 TYR HD1 H 7.192 0.057 1 93 . 11 TYR HE1 H 6.773 0.102 1 94 . 11 TYR N N 117.829 0.054 1 95 . 12 LEU CA C 58.858 0.082 1 96 . 12 LEU CB C 42.457 0.063 1 97 . 12 LEU CD1 C 25.459 0.103 1 98 . 12 LEU CD2 C 23.563 0.050 1 99 . 12 LEU CG C 27.811 0.026 1 100 . 12 LEU H H 9.095 0.052 1 101 . 12 LEU HA H 4.047 0.014 1 102 . 12 LEU HB2 H 1.413 0.005 1 103 . 12 LEU HB3 H 2.101 0.013 1 104 . 12 LEU HD1 H 0.499 0.009 1 105 . 12 LEU HD2 H 0.947 0.010 1 106 . 12 LEU HG H 1.502 0.010 1 107 . 12 LEU N N 122.347 0.096 1 108 . 13 MET CA C 58.668 0.098 1 109 . 13 MET CB C 32.268 0.087 1 110 . 13 MET CE C 18.087 0.074 1 111 . 13 MET CG C 32.813 0.050 1 112 . 13 MET H H 8.329 0.046 1 113 . 13 MET HA H 4.368 0.015 1 114 . 13 MET HB2 H 2.376 0.006 1 115 . 13 MET HB3 H 2.199 0.007 1 116 . 13 MET HE H 2.199 0.002 1 117 . 13 MET HG2 H 2.959 0.010 1 118 . 13 MET HG3 H 2.917 0.009 1 119 . 13 MET N N 116.612 0.078 1 120 . 14 ARG CA C 59.546 0.054 1 121 . 14 ARG CB C 30.581 0.036 1 122 . 14 ARG CD C 44.371 0.053 1 123 . 14 ARG CG C 28.080 0.000 1 124 . 14 ARG H H 7.297 0.055 1 125 . 14 ARG HA H 4.366 0.024 1 126 . 14 ARG HB2 H 2.308 0.007 1 127 . 14 ARG HB3 H 2.255 0.018 1 128 . 14 ARG HD3 H 3.302 0.030 1 129 . 14 ARG HG2 H 2.032 0.013 1 130 . 14 ARG N N 118.232 0.043 1 131 . 15 LEU CA C 57.292 0.021 1 132 . 15 LEU CB C 41.736 0.031 1 133 . 15 LEU CD1 C 25.815 0.062 1 134 . 15 LEU CD2 C 22.902 0.034 1 135 . 15 LEU CG C 26.403 0.111 1 136 . 15 LEU H H 8.580 0.052 1 137 . 15 LEU HA H 4.596 0.018 1 138 . 15 LEU HB2 H 1.545 0.019 1 139 . 15 LEU HB3 H 2.024 0.034 1 140 . 15 LEU HD1 H 0.604 0.014 1 141 . 15 LEU HD2 H 1.103 0.021 1 142 . 15 LEU HG H 2.223 0.014 1 143 . 15 LEU N N 120.748 0.047 1 144 . 16 ARG CA C 59.344 0.021 1 145 . 16 ARG CB C 29.690 0.013 1 146 . 16 ARG CD C 43.989 0.000 1 147 . 16 ARG CG C 30.202 0.000 1 148 . 16 ARG H H 8.517 0.025 1 149 . 16 ARG HA H 4.105 0.021 1 150 . 16 ARG N N 123.443 0.070 1 151 . 17 ARG CA C 57.691 0.078 1 152 . 17 ARG CB C 30.666 0.067 1 153 . 17 ARG CD C 44.060 0.078 1 154 . 17 ARG CG C 28.292 0.071 1 155 . 17 ARG H H 7.458 0.039 1 156 . 17 ARG HA H 4.408 0.012 1 157 . 17 ARG HB2 H 2.244 0.005 1 158 . 17 ARG HB3 H 2.065 0.028 1 159 . 17 ARG HD3 H 3.419 0.016 1 160 . 17 ARG HG2 H 1.978 0.008 1 161 . 17 ARG N N 115.999 0.091 1 162 . 18 CYS CA C 59.613 0.032 1 163 . 18 CYS CB C 28.019 0.061 1 164 . 18 CYS H H 7.840 0.044 1 165 . 18 CYS HA H 4.519 0.015 1 166 . 18 CYS HB2 H 3.402 0.015 1 167 . 18 CYS HB3 H 3.016 0.009 1 168 . 18 CYS N N 118.743 0.127 1 169 . 19 GLN CA C 56.786 0.049 1 170 . 19 GLN CB C 30.447 0.035 1 171 . 19 GLN CG C 34.237 0.150 1 172 . 19 GLN H H 8.353 0.000 1 173 . 19 GLN HA H 4.420 0.012 1 174 . 19 GLN HB2 H 2.147 0.018 1 175 . 19 GLN HE21 H 7.589 0.050 1 176 . 19 GLN HE22 H 6.867 0.048 1 177 . 19 GLN HG2 H 2.514 0.013 1 178 . 19 GLN HG3 H 2.608 0.021 1 179 . 19 GLN NE2 N 112.608 0.038 1 180 . 20 THR CA C 58.997 0.093 1 181 . 20 THR CB C 73.498 0.031 1 182 . 20 THR CG2 C 22.656 0.036 1 183 . 20 THR H H 7.331 0.032 1 184 . 20 THR HA H 4.990 0.022 1 185 . 20 THR HB H 4.807 0.019 1 186 . 20 THR HG2 H 1.394 0.009 1 187 . 20 THR N N 106.345 0.089 1 188 . 21 ILE CA C 65.761 0.059 1 189 . 21 ILE CB C 38.183 0.061 1 190 . 21 ILE CD1 C 13.603 0.132 1 191 . 21 ILE CG1 C 31.267 0.163 1 192 . 21 ILE CG2 C 17.984 0.069 1 193 . 21 ILE H H 9.293 0.056 1 194 . 21 ILE HA H 3.798 0.016 1 195 . 21 ILE HB H 2.008 0.014 1 196 . 21 ILE HD1 H 1.029 0.005 1 197 . 21 ILE HG12 H 1.163 0.020 1 198 . 21 ILE HG13 H 1.894 0.008 1 199 . 21 ILE HG2 H 1.074 0.018 1 200 . 21 ILE N N 124.698 0.096 1 201 . 22 ASP CA C 58.036 0.039 1 202 . 22 ASP CB C 41.371 0.152 1 203 . 22 ASP H H 8.520 0.038 1 204 . 22 ASP HA H 4.567 0.016 1 205 . 22 ASP HB2 H 2.798 0.019 1 206 . 22 ASP N N 119.083 0.109 1 207 . 23 THR CA C 66.595 0.079 1 208 . 23 THR CB C 69.472 0.097 1 209 . 23 THR CG2 C 23.667 0.074 1 210 . 23 THR H H 7.832 0.036 1 211 . 23 THR HA H 4.177 0.016 1 212 . 23 THR HB H 4.396 0.009 1 213 . 23 THR HG2 H 1.565 0.018 1 214 . 23 THR N N 114.258 0.102 1 215 . 24 LEU CA C 59.123 0.059 1 216 . 24 LEU CB C 42.423 0.044 1 217 . 24 LEU CD1 C 27.162 0.119 1 218 . 24 LEU CD2 C 25.478 0.032 1 219 . 24 LEU CG C 27.477 0.055 1 220 . 24 LEU H H 7.955 0.037 1 221 . 24 LEU HA H 4.645 0.012 1 222 . 24 LEU HB2 H 2.437 0.011 1 223 . 24 LEU HB3 H 1.430 0.008 1 224 . 24 LEU HD1 H 1.122 0.008 1 225 . 24 LEU HD2 H 1.209 0.007 1 226 . 24 LEU HG H 1.881 0.007 1 227 . 24 LEU N N 124.247 0.076 1 228 . 25 GLU CA C 60.757 0.107 1 229 . 25 GLU CB C 29.885 0.039 1 230 . 25 GLU CG C 37.432 0.118 1 231 . 25 GLU H H 8.978 0.052 1 232 . 25 GLU HA H 4.108 0.011 1 233 . 25 GLU HB2 H 2.411 0.008 1 234 . 25 GLU HB3 H 2.247 0.037 1 235 . 25 GLU HG2 H 2.381 0.011 1 236 . 25 GLU HG3 H 2.752 0.015 1 237 . 25 GLU N N 118.138 0.076 1 238 . 26 ARG CA C 59.949 0.103 1 239 . 26 ARG CB C 30.777 0.050 1 240 . 26 ARG CD C 44.091 0.116 1 241 . 26 ARG CG C 28.157 0.194 1 242 . 26 ARG H H 7.709 0.041 1 243 . 26 ARG HA H 4.328 0.015 1 244 . 26 ARG HB2 H 2.170 0.016 1 245 . 26 ARG HB3 H 2.215 0.002 1 246 . 26 ARG HD3 H 3.382 0.021 1 247 . 26 ARG HG2 H 2.039 0.009 1 248 . 26 ARG HG3 H 1.913 0.000 1 249 . 26 ARG N N 119.878 0.076 1 250 . 27 VAL CA C 67.308 0.076 1 251 . 27 VAL CB C 32.416 0.104 1 252 . 27 VAL CG1 C 22.874 0.044 1 253 . 27 VAL CG2 C 24.567 0.069 1 254 . 27 VAL H H 8.206 0.034 1 255 . 27 VAL HA H 3.884 0.022 1 256 . 27 VAL HB H 2.510 0.020 1 257 . 27 VAL HG1 H 1.154 0.014 1 258 . 27 VAL HG2 H 1.231 0.015 1 259 . 27 VAL N N 122.878 0.056 1 260 . 28 ILE CA C 67.227 0.076 1 261 . 28 ILE CB C 38.835 0.058 1 262 . 28 ILE CD1 C 15.715 0.061 1 263 . 28 ILE CG1 C 29.485 0.062 1 264 . 28 ILE CG2 C 18.270 0.096 1 265 . 28 ILE H H 8.955 0.059 1 266 . 28 ILE HA H 3.963 0.021 1 267 . 28 ILE HB H 2.225 0.022 1 268 . 28 ILE HD1 H 1.057 0.013 1 269 . 28 ILE HG12 H 1.078 0.012 1 270 . 28 ILE HG13 H 1.124 0.036 1 271 . 28 ILE HG2 H 1.250 0.006 1 272 . 28 ILE N N 124.129 0.049 1 273 . 29 GLU CA C 59.863 0.025 1 274 . 29 GLU CB C 30.016 0.048 1 275 . 29 GLU CG C 36.475 0.086 1 276 . 29 GLU H H 7.980 0.037 1 277 . 29 GLU HA H 4.082 0.012 1 278 . 29 GLU HB2 H 2.312 0.020 1 279 . 29 GLU HG2 H 2.563 0.015 1 280 . 29 GLU N N 118.666 0.093 1 281 . 30 LYS CA C 59.253 0.083 1 282 . 30 LYS CB C 33.470 0.100 1 283 . 30 LYS CD C 30.420 0.000 1 284 . 30 LYS CE C 42.734 0.000 1 285 . 30 LYS CG C 25.429 0.000 1 286 . 30 LYS H H 7.670 0.041 1 287 . 30 LYS HA H 4.313 0.012 1 288 . 30 LYS HB2 H 2.067 0.018 1 289 . 30 LYS HD2 H 1.645 0.011 1 290 . 30 LYS HG2 H 1.571 0.016 1 291 . 30 LYS HG3 H 1.621 0.000 1 292 . 30 LYS N N 117.031 0.051 1 293 . 31 ASN CA C 57.024 0.035 1 294 . 31 ASN CB C 39.603 0.115 1 295 . 31 ASN H H 7.966 0.075 1 296 . 31 ASN HA H 4.281 0.021 1 297 . 31 ASN HB2 H 2.143 0.013 1 298 . 31 ASN HB3 H 1.564 0.010 1 299 . 31 ASN N N 117.227 0.031 1 300 . 32 LYS CA C 59.866 0.038 1 301 . 32 LYS CB C 32.343 0.059 1 302 . 32 LYS CD C 30.461 0.012 1 303 . 32 LYS CE C 42.620 0.043 1 304 . 32 LYS CG C 25.019 0.000 1 305 . 32 LYS H H 8.333 0.049 1 306 . 32 LYS HA H 3.943 0.017 1 307 . 32 LYS HB2 H 1.763 0.025 1 308 . 32 LYS HD2 H 1.709 0.005 1 309 . 32 LYS HE2 H 3.029 0.024 1 310 . 32 LYS HG2 H 1.260 0.014 1 311 . 32 LYS N N 120.050 0.061 1 312 . 33 TYR CA C 59.258 0.052 1 313 . 33 TYR CB C 39.148 0.043 1 314 . 33 TYR H H 7.116 0.040 1 315 . 33 TYR HA H 4.717 0.016 1 316 . 33 TYR HB2 H 3.022 0.016 1 317 . 33 TYR HB3 H 3.439 0.016 1 318 . 33 TYR HD1 H 7.056 0.000 1 319 . 33 TYR N N 114.984 0.140 1 320 . 34 GLU CA C 57.342 0.052 1 321 . 34 GLU CB C 32.711 0.029 1 322 . 34 GLU CG C 36.658 0.064 1 323 . 34 GLU H H 7.545 0.050 1 324 . 34 GLU HA H 4.506 0.016 1 325 . 34 GLU HB2 H 1.947 0.012 1 326 . 34 GLU HG2 H 2.311 0.024 1 327 . 34 GLU HG3 H 2.478 0.019 1 328 . 34 GLU N N 118.005 0.052 1 329 . 35 LEU CA C 54.753 0.043 1 330 . 35 LEU CB C 43.854 0.033 1 331 . 35 LEU CD1 C 26.220 0.063 1 332 . 35 LEU CD2 C 22.925 0.057 1 333 . 35 LEU CG C 27.115 0.205 1 334 . 35 LEU H H 7.518 0.073 1 335 . 35 LEU HA H 4.649 0.009 1 336 . 35 LEU HB2 H 1.636 0.022 1 337 . 35 LEU HB3 H 1.493 0.015 1 338 . 35 LEU HD1 H 0.413 0.010 1 339 . 35 LEU HD2 H 0.874 0.024 1 340 . 35 LEU HG H 1.767 0.011 1 341 . 35 LEU N N 119.504 0.076 1 342 . 36 SER CA C 58.216 0.030 1 343 . 36 SER CB C 65.420 0.065 1 344 . 36 SER H H 8.747 0.040 1 345 . 36 SER HA H 4.675 0.015 1 346 . 36 SER HB2 H 4.351 0.007 1 347 . 36 SER HB3 H 4.159 0.008 1 348 . 36 SER N N 116.991 0.248 1 349 . 37 ASP CA C 58.575 0.069 1 350 . 37 ASP CB C 40.730 0.001 1 351 . 37 ASP H H 8.894 0.007 1 352 . 37 ASP HA H 4.439 0.010 1 353 . 37 ASP HB2 H 2.843 0.012 1 354 . 37 ASP N N 121.559 0.018 1 355 . 38 ASN CA C 56.643 0.099 1 356 . 38 ASN CB C 38.639 0.062 1 357 . 38 ASN H H 8.739 0.000 1 358 . 38 ASN HA H 4.654 0.018 1 359 . 38 ASN HB2 H 2.955 0.011 1 360 . 39 GLU CA C 59.187 0.085 1 361 . 39 GLU CB C 31.381 0.051 1 362 . 39 GLU CG C 37.658 0.122 1 363 . 39 GLU H H 7.684 0.042 1 364 . 39 GLU HA H 4.340 0.016 1 365 . 39 GLU HB2 H 2.382 0.015 1 366 . 39 GLU HG2 H 2.535 0.012 1 367 . 39 GLU N N 120.909 0.072 1 368 . 40 LEU CA C 57.918 0.069 1 369 . 40 LEU CB C 41.772 0.053 1 370 . 40 LEU CD1 C 24.703 0.086 1 371 . 40 LEU CD2 C 25.107 0.028 1 372 . 40 LEU CG C 27.128 0.136 1 373 . 40 LEU H H 8.613 0.049 1 374 . 40 LEU HA H 3.864 0.019 1 375 . 40 LEU HB2 H 1.695 0.004 1 376 . 40 LEU HB3 H 1.612 0.016 1 377 . 40 LEU HD1 H 0.797 0.024 1 378 . 40 LEU HD2 H 0.862 0.004 1 379 . 40 LEU HG H 1.512 0.006 1 380 . 40 LEU N N 120.797 0.074 1 381 . 41 ALA CA C 56.005 0.025 1 382 . 41 ALA CB C 18.697 0.073 1 383 . 41 ALA H H 7.590 0.053 1 384 . 41 ALA HA H 4.356 0.012 1 385 . 41 ALA HB H 1.684 0.011 1 386 . 41 ALA N N 119.246 0.049 1 387 . 42 VAL CA C 66.283 0.064 1 388 . 42 VAL CB C 32.435 0.071 1 389 . 42 VAL CG1 C 22.443 0.109 1 390 . 42 VAL H H 7.346 0.042 1 391 . 42 VAL HA H 3.937 0.017 1 392 . 42 VAL HB H 2.499 0.011 1 393 . 42 VAL HG1 H 1.303 0.013 1 394 . 42 VAL HG2 H 1.358 0.018 1 395 . 42 VAL N N 119.438 0.087 1 396 . 43 PHE CA C 62.656 0.099 1 397 . 43 PHE CB C 39.432 0.120 1 398 . 43 PHE H H 8.545 0.047 1 399 . 43 PHE HA H 3.386 0.010 1 400 . 43 PHE HB2 H 2.801 0.014 1 401 . 43 PHE HB3 H 2.085 0.012 1 402 . 43 PHE HD1 H 6.642 0.019 1 403 . 43 PHE HE1 H 7.232 0.006 1 404 . 43 PHE N N 124.099 0.126 1 405 . 44 TYR CA C 60.327 0.169 1 406 . 44 TYR CB C 37.341 0.085 1 407 . 44 TYR H H 9.421 0.056 1 408 . 44 TYR HA H 4.305 0.009 1 409 . 44 TYR HB2 H 3.173 0.015 1 410 . 44 TYR HB3 H 3.257 0.017 1 411 . 44 TYR HD1 H 7.241 0.014 1 412 . 44 TYR HE1 H 6.856 0.014 1 413 . 44 TYR N N 119.233 0.124 1 414 . 45 SER CA C 62.242 0.123 1 415 . 45 SER CB C 63.403 0.086 1 416 . 45 SER H H 7.659 0.045 1 417 . 45 SER HA H 4.584 0.019 1 418 . 45 SER HB2 H 4.275 0.010 1 419 . 45 SER N N 115.833 0.129 1 420 . 46 ALA CA C 55.347 0.043 1 421 . 46 ALA CB C 20.165 0.041 1 422 . 46 ALA H H 7.644 0.043 1 423 . 46 ALA HA H 4.173 0.029 1 424 . 46 ALA HB H 1.600 0.009 1 425 . 46 ALA N N 126.666 0.133 1 426 . 47 ALA CA C 56.025 0.050 1 427 . 47 ALA CB C 17.611 0.045 1 428 . 47 ALA H H 8.779 0.047 1 429 . 47 ALA HA H 3.872 0.013 1 430 . 47 ALA HB H 1.246 0.008 1 431 . 47 ALA N N 123.736 0.065 1 432 . 48 ASP CA C 57.871 0.030 1 433 . 48 ASP CB C 40.785 0.056 1 434 . 48 ASP H H 8.719 0.045 1 435 . 48 ASP HA H 4.666 0.020 1 436 . 48 ASP HB2 H 2.941 0.025 1 437 . 48 ASP HB3 H 3.010 0.000 1 438 . 48 ASP N N 120.797 0.083 1 439 . 49 HIS CA C 59.552 0.067 1 440 . 49 HIS CB C 32.381 0.077 1 441 . 49 HIS H H 7.403 0.044 1 442 . 49 HIS HA H 4.200 0.017 1 443 . 49 HIS HB2 H 3.330 0.012 1 444 . 49 HIS HB3 H 3.805 0.011 1 445 . 49 HIS N N 120.671 0.118 1 446 . 50 ARG CA C 57.473 0.129 1 447 . 50 ARG CB C 28.979 0.051 1 448 . 50 ARG CD C 43.876 0.029 1 449 . 50 ARG H H 8.953 0.066 1 450 . 50 ARG HA H 4.450 0.009 1 451 . 50 ARG HB2 H 2.266 0.006 1 452 . 50 ARG HD2 H 3.119 0.006 1 453 . 50 ARG HD3 H 3.205 0.002 1 454 . 50 ARG HG2 H 1.824 0.027 1 455 . 50 ARG N N 119.330 0.094 1 456 . 51 LEU CA C 59.107 0.061 1 457 . 51 LEU CB C 41.891 0.066 1 458 . 51 LEU CD1 C 26.099 0.066 1 459 . 51 LEU CD2 C 24.120 0.030 1 460 . 51 LEU CG C 28.076 0.011 1 461 . 51 LEU H H 8.924 0.042 1 462 . 51 LEU HA H 4.118 0.010 1 463 . 51 LEU HB2 H 1.839 0.014 1 464 . 51 LEU HB3 H 2.366 0.011 1 465 . 51 LEU HD1 H 1.114 0.023 1 466 . 51 LEU HD2 H 1.106 0.013 1 467 . 51 LEU HG H 1.656 0.018 1 468 . 51 LEU N N 122.271 0.116 1 469 . 52 ALA CA C 56.514 0.059 1 470 . 52 ALA CB C 18.415 0.079 1 471 . 52 ALA H H 8.151 0.041 1 472 . 52 ALA HA H 3.916 0.017 1 473 . 52 ALA HB H 1.242 0.018 1 474 . 52 ALA N N 125.585 0.122 1 475 . 53 GLU CA C 60.270 0.124 1 476 . 53 GLU CB C 31.306 0.104 1 477 . 53 GLU CG C 37.676 0.000 1 478 . 53 GLU H H 8.080 0.056 1 479 . 53 GLU HA H 4.415 0.013 1 480 . 53 GLU HB2 H 2.240 0.009 1 481 . 53 GLU HB3 H 2.696 0.021 1 482 . 53 GLU N N 118.189 0.128 1 483 . 54 LEU CA C 57.544 0.070 1 484 . 54 LEU CB C 43.572 0.051 1 485 . 54 LEU CD1 C 23.992 0.067 1 486 . 54 LEU CD2 C 27.647 0.100 1 487 . 54 LEU H H 8.748 0.045 1 488 . 54 LEU HA H 4.317 0.008 1 489 . 54 LEU HB2 H 1.474 0.015 1 490 . 54 LEU HB3 H 2.058 0.019 1 491 . 54 LEU HD1 H 0.896 0.010 1 492 . 54 LEU HD2 H 0.774 0.008 1 493 . 54 LEU HG H 1.772 0.011 1 494 . 54 LEU N N 119.065 0.103 1 495 . 55 THR CA C 67.415 0.070 1 496 . 55 THR CB C 69.428 0.073 1 497 . 55 THR CG2 C 21.418 0.075 1 498 . 55 THR H H 8.333 0.031 1 499 . 55 THR HA H 4.070 0.031 1 500 . 55 THR HB H 4.380 0.014 1 501 . 55 THR HG2 H 1.404 0.012 1 502 . 55 THR N N 117.483 0.107 1 503 . 56 MET CA C 54.252 0.046 1 504 . 56 MET CB C 31.761 0.080 1 505 . 56 MET CE C 16.083 0.038 1 506 . 56 MET CG C 32.311 0.110 1 507 . 56 MET H H 7.949 0.045 1 508 . 56 MET HA H 4.757 0.014 1 509 . 56 MET HB2 H 2.218 0.025 1 510 . 56 MET HE H 1.989 0.007 1 511 . 56 MET HG2 H 2.724 0.021 1 512 . 56 MET HG3 H 3.180 0.013 1 513 . 56 MET N N 116.938 0.092 1 514 . 57 ASN CA C 54.254 0.060 1 515 . 57 ASN CB C 37.729 0.093 1 516 . 57 ASN H H 8.176 0.037 1 517 . 57 ASN HA H 4.466 0.012 1 518 . 57 ASN HB2 H 3.362 0.012 1 519 . 57 ASN HB3 H 2.796 0.011 1 520 . 57 ASN HD21 H 7.646 0.008 1 521 . 57 ASN HD22 H 6.939 0.008 1 522 . 57 ASN N N 118.934 0.109 1 523 . 57 ASN ND2 N 106.779 0.049 1 524 . 58 LYS CA C 55.585 0.061 1 525 . 58 LYS CB C 36.912 0.067 1 526 . 58 LYS CD C 29.300 0.073 1 527 . 58 LYS CE C 42.605 0.102 1 528 . 58 LYS CG C 24.251 0.195 1 529 . 58 LYS H H 8.049 0.032 1 530 . 58 LYS HA H 4.418 0.010 1 531 . 58 LYS HB2 H 1.338 0.019 1 532 . 58 LYS HB3 H 1.285 0.010 1 533 . 58 LYS HD2 H 1.631 0.010 1 534 . 58 LYS HE2 H 2.968 0.013 1 535 . 58 LYS HG2 H 1.097 0.009 1 536 . 58 LYS N N 118.082 0.069 1 537 . 59 LEU CA C 54.277 0.067 1 538 . 59 LEU CB C 43.011 0.153 1 539 . 59 LEU CD1 C 23.572 0.041 1 540 . 59 LEU CD2 C 25.932 0.030 1 541 . 59 LEU CG C 27.004 0.000 1 542 . 59 LEU H H 7.633 0.049 1 543 . 59 LEU HA H 4.480 0.011 1 544 . 59 LEU HB2 H 1.299 0.008 1 545 . 59 LEU HB3 H 1.667 0.017 1 546 . 59 LEU HD1 H 0.851 0.011 1 547 . 59 LEU HD2 H 0.920 0.011 1 548 . 59 LEU HG H 1.692 0.002 1 549 . 59 LEU N N 118.329 0.055 1 550 . 60 TYR CA C 57.777 0.000 1 551 . 60 TYR CB C 43.534 0.037 1 552 . 60 TYR H H 9.858 0.040 1 553 . 60 TYR HA H 4.907 0.007 1 554 . 60 TYR HB2 H 2.292 0.016 1 555 . 60 TYR HB3 H 2.896 0.006 1 556 . 60 TYR HD1 H 7.093 0.044 1 557 . 60 TYR N N 121.003 0.092 1 558 . 61 ASP CA C 56.581 0.000 1 559 . 61 ASP CB C 41.254 0.038 1 560 . 61 ASP HA H 4.894 0.018 1 561 . 61 ASP HB2 H 2.837 0.013 1 562 . 61 ASP HB3 H 2.913 0.006 1 563 . 62 LYS CA C 55.440 0.061 1 564 . 62 LYS CB C 35.334 0.056 1 565 . 62 LYS CD C 29.828 0.009 1 566 . 62 LYS CE C 42.682 0.081 1 567 . 62 LYS CG C 25.079 0.170 1 568 . 62 LYS H H 7.749 0.027 1 569 . 62 LYS HA H 4.644 0.006 1 570 . 62 LYS HB2 H 1.831 0.014 1 571 . 62 LYS HD2 H 1.817 0.005 1 572 . 62 LYS HE2 H 3.129 0.011 1 573 . 62 LYS HG2 H 1.464 0.018 1 574 . 62 LYS HG3 H 1.517 0.013 1 575 . 62 LYS N N 119.463 0.087 1 576 . 63 ILE CA C 58.258 0.054 1 577 . 63 ILE CB C 37.271 0.038 1 578 . 63 ILE CD1 C 11.144 0.046 1 579 . 63 ILE CG1 C 27.531 0.034 1 580 . 63 ILE CG2 C 15.760 0.060 1 581 . 63 ILE H H 8.900 0.056 1 582 . 63 ILE HA H 3.541 0.018 1 583 . 63 ILE HB H 1.644 0.013 1 584 . 63 ILE HD1 H 0.021 0.010 1 585 . 63 ILE HG12 H 0.675 0.012 1 586 . 63 ILE HG13 H 0.885 0.011 1 587 . 63 ILE HG2 H -0.242 0.014 1 588 . 63 ILE N N 127.903 0.113 1 589 . 64 PRO CA C 62.962 0.017 1 590 . 64 PRO CB C 32.986 0.034 1 591 . 64 PRO CD C 51.400 0.064 1 592 . 64 PRO CG C 27.993 0.040 1 593 . 64 PRO HA H 4.623 0.012 1 594 . 64 PRO HB2 H 1.979 0.021 1 595 . 64 PRO HB3 H 2.588 0.008 1 596 . 64 PRO HD2 H 2.729 0.015 1 597 . 64 PRO HD3 H 3.764 0.019 1 598 . 64 PRO HG2 H 2.074 0.005 1 599 . 66 SER CA C 61.083 0.071 1 600 . 66 SER CB C 62.585 0.112 1 601 . 66 SER HA H 4.233 0.013 1 602 . 66 SER HB2 H 4.053 0.006 1 603 . 67 VAL CA C 65.854 0.035 1 604 . 67 VAL CB C 31.706 0.020 1 605 . 67 VAL CG1 C 21.554 0.057 1 606 . 67 VAL CG2 C 23.205 0.051 1 607 . 67 VAL H H 7.312 0.051 1 608 . 67 VAL HA H 3.959 0.016 1 609 . 67 VAL HB H 1.844 0.012 1 610 . 67 VAL HG1 H 0.710 0.011 1 611 . 67 VAL HG2 H 0.978 0.023 1 612 . 67 VAL N N 124.213 0.110 1 613 . 68 TRP CA C 59.899 0.107 1 614 . 68 TRP CB C 30.398 0.049 1 615 . 68 TRP CD1 C 127.700 0.000 1 616 . 68 TRP CE3 C 120.110 0.000 1 617 . 68 TRP H H 7.262 0.032 1 618 . 68 TRP HA H 4.716 0.010 1 619 . 68 TRP HB2 H 3.266 0.044 1 620 . 68 TRP HB3 H 3.439 0.019 1 621 . 68 TRP HD1 H 7.215 0.020 1 622 . 68 TRP HE1 H 10.065 0.061 1 623 . 68 TRP HE3 H 7.512 0.016 1 624 . 68 TRP HZ2 H 7.473 0.022 1 625 . 68 TRP HZ3 H 7.094 0.028 1 626 . 68 TRP N N 119.538 0.111 1 627 . 68 TRP NE1 N 129.495 0.082 1 628 . 69 LYS CA C 59.449 0.093 1 629 . 69 LYS CB C 32.714 0.045 1 630 . 69 LYS CD C 29.863 0.105 1 631 . 69 LYS CE C 42.599 0.104 1 632 . 69 LYS CG C 25.423 0.081 1 633 . 69 LYS H H 7.951 0.050 1 634 . 69 LYS HA H 4.162 0.018 1 635 . 69 LYS HB2 H 1.902 0.014 1 636 . 69 LYS HD2 H 1.740 0.002 1 637 . 69 LYS HE2 H 3.037 0.044 1 638 . 69 LYS HG2 H 1.472 0.017 1 639 . 69 LYS N N 117.523 0.108 1 640 . 70 PHE CA C 60.282 0.135 1 641 . 70 PHE CB C 39.824 0.054 1 642 . 70 PHE H H 7.632 0.047 1 643 . 70 PHE HA H 4.547 0.011 1 644 . 70 PHE HB2 H 3.394 0.012 1 645 . 70 PHE HD1 H 7.410 0.014 1 646 . 70 PHE N N 119.520 0.093 1 647 . 71 ILE CA C 63.755 0.063 1 648 . 71 ILE CB C 39.243 0.087 1 649 . 71 ILE CD1 C 14.184 0.084 1 650 . 71 ILE CG1 C 28.721 0.072 1 651 . 71 ILE CG2 C 18.154 0.059 1 652 . 71 ILE H H 8.140 0.047 1 653 . 71 ILE HA H 3.964 0.015 1 654 . 71 ILE HB H 2.104 0.014 1 655 . 71 ILE HD1 H 0.866 0.014 1 656 . 71 ILE HG12 H 1.822 0.011 1 657 . 71 ILE HG13 H 1.445 0.011 1 658 . 71 ILE HG2 H 1.080 0.017 1 659 . 71 ILE N N 118.094 0.095 1 660 . 72 ARG CA C 57.250 0.000 1 661 . 72 ARG CB C 31.353 0.040 1 662 . 72 ARG H H 8.351 0.023 1 663 . 72 ARG HA H 4.427 0.008 1 664 . 72 ARG HB2 H 1.952 0.021 1 665 . 72 ARG HD3 H 3.118 0.037 1 666 . 72 ARG N N 119.523 0.094 1 stop_ save_