data_15975 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 15N, and 13C resonance assignments and relaxation parameters for the whole region 4 of Escherichia coli RNA polymerase sigma70 subunit in 30% TFE ; _BMRB_accession_number 15975 _BMRB_flat_file_name bmr15975.str _Entry_type original _Submission_date 2008-10-06 _Accession_date 2008-10-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'TFE-induced native-like fold of the initially unfolded protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaczka Piotr . . 2 Poznanski Jarek . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 431 "15N chemical shifts" 104 "T1 relaxation values" 101 "T2 relaxation values" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'T1 and T2 units changed from ms to s' 2010-01-25 update BMRB 'complete entry citation' 2009-12-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15930 'RNA polymerase sigma70 domain' 15936 'RNA polymerase sigma70 subunit recorded at TFE' 4870 'RNA polymerase sigma70 subunit' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone dynamics of TFE-induced native-like fold of region 4 of Escherichia coli RNA polymerase sigma70 subunit.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19847776 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaczka Piotr . . 2 Polkowska-Nowakowska Agnieszka . . 3 Bolewska Krystyna . . 4 Zhukov Igor . . 5 Poznaski Jarosaw . . 6 Wierzchowski Kazimierz L. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 78 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 754 _Page_last 768 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '4 sigma70' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '4 sigma70' $4_sigma70 stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'promoter DNA recognition factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_4_sigma70 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 4_sigma70 _Molecular_mass 12032.5 _Mol_thiol_state 'not present' loop_ _Biological_function 'promoter DNA recognition factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MLELPLDSATTESLRAATHD VLAGLTAREAKVLRMRFGID MNTDYTLEEVGKQFDVTRER IRQIEAKALRKLRHPSRSEV LRSFLDD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 LEU 23 GLU 24 LEU 25 PRO 26 LEU 27 ASP 28 SER 29 ALA 30 THR 31 THR 32 GLU 33 SER 34 LEU 35 ARG 36 ALA 37 ALA 38 THR 39 HIS 40 ASP 41 VAL 42 LEU 43 ALA 44 GLY 45 LEU 46 THR 47 ALA 48 ARG 49 GLU 50 ALA 51 LYS 52 VAL 53 LEU 54 ARG 55 MET 56 ARG 57 PHE 58 GLY 59 ILE 60 ASP 61 MET 62 ASN 63 THR 64 ASP 65 TYR 66 THR 67 LEU 68 GLU 69 GLU 70 VAL 71 GLY 72 LYS 73 GLN 74 PHE 75 ASP 76 VAL 77 THR 78 ARG 79 GLU 80 ARG 81 ILE 82 ARG 83 GLN 84 ILE 85 GLU 86 ALA 87 LYS 88 ALA 89 LEU 90 ARG 91 LYS 92 LEU 93 ARG 94 HIS 95 PRO 96 SER 97 ARG 98 SER 99 GLU 100 VAL 101 LEU 102 ARG 103 SER 104 PHE 105 LEU 106 ASP 107 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 15930 4_sigma70 100.00 107 100.00 100.00 2.23e-69 BMRB 15936 4_sigma70 100.00 107 100.00 100.00 2.23e-69 PDB 1TLH "T4 Asia Bound To Sigma70 Region 4" 75.70 81 100.00 100.00 4.77e-49 PDB 2P7V "Crystal Structure Of The Escherichia Coli Regulator Of Sigma 70, Rsd, In Complex With Sigma 70 Domain 4" 63.55 68 100.00 100.00 1.02e-39 PDB 3IYD "Three-Dimensional Em Structure Of An Intact Activator-Dependent Transcription Initiation Complex" 80.37 613 98.84 100.00 1.29e-47 PDB 3T72 "Phob(E)-Sigma70(4)-(Rnap-Betha-Flap-Tip-Helix)-Dna Transcription Activation Sub-Complex" 72.90 99 98.72 100.00 6.92e-46 PDB 4JK1 "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme In Complex With Guanosine Tetraphosphate (ppgpp)" 80.37 613 100.00 100.00 9.23e-49 PDB 4JK2 "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme In Complex With Guanosine Pentaphosphate (pppgpp)" 80.37 613 100.00 100.00 9.23e-49 PDB 4JKR "Crystal Structure Of E. Coli Rna Polymerase In Complex With Ppgpp" 80.37 628 100.00 100.00 1.74e-48 PDB 4KMU "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Rifampin" 80.37 613 100.00 100.00 9.23e-49 PDB 4KN4 "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Benzoxazinorifamycin-2b" 80.37 613 100.00 100.00 9.23e-49 PDB 4KN7 "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Benzoxazinorifamycin-2c" 80.37 613 100.00 100.00 9.23e-49 PDB 4LJZ "Crystal Structure Analysis Of The E.coli Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4LK0 "Crystal Structure Analysis Of The E.coli Holoenzyme/t7 Gp2 Complex" 80.37 522 100.00 100.00 6.32e-49 PDB 4LK1 "Crystal Structure Analysis Of The E.coli Holoenzyme" 80.37 613 100.00 100.00 9.23e-49 PDB 4LLG "Crystal Structure Analysis Of The E.coli Holoenzyme/gp2 Complex" 80.37 613 100.00 100.00 9.23e-49 PDB 4MEX "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Salinamide A" 80.37 613 100.00 100.00 9.23e-49 PDB 4MEY "Crystal Structure Of Escherichia Coli Rna Polymerase Holoenzyme" 80.37 613 100.00 100.00 9.23e-49 PDB 4XSX "Crystal Structure Of Cbr 703 Bound To Escherichia Coli Rna Polymerase Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4XSY "Crystal Structure Of Cbr 9379 Bound To Escherichia Coli Rna Polymerase Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4XSZ "Crystal Structure Of Cbr 9393 Bound To Escherichia Coli Rna Polymerase Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4YFK "Escherichia Coli Rna Polymerase In Complex With Squaramide Compound 8." 80.37 613 100.00 100.00 9.23e-49 PDB 4YFN "Escherichia Coli Rna Polymerase In Complex With Squaramide Compound 14 (n-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}pip" 80.37 613 100.00 100.00 9.23e-49 PDB 4YFX "Escherichia Coli Rna Polymerase In Complex With Myxopyronin B" 80.37 613 100.00 100.00 9.23e-49 PDB 4YG2 "X-ray Crystal Structur Of Escherichia Coli Rna Polymerase Sigma70 Holoenzyme" 80.37 613 100.00 100.00 9.23e-49 PDB 4YLN "E. Coli Transcription Initiation Complex - 17-bp Spacer And 4-nt Rna" 80.37 628 100.00 100.00 1.74e-48 PDB 4YLO "E. Coli Transcription Initiation Complex - 16-bp Spacer And 4-nt Rna" 80.37 628 100.00 100.00 1.74e-48 PDB 4YLP "E. Coli Transcription Initiation Complex - 16-bp Spacer And 5-nt Rna" 80.37 628 100.00 100.00 1.74e-48 PDB 4ZH2 "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Cbr703" 80.37 613 100.00 100.00 9.23e-49 PDB 4ZH3 "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Cbrh16-br" 80.37 613 100.00 100.00 9.23e-49 PDB 4ZH4 "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Cbrp18" 80.37 613 100.00 100.00 9.23e-49 DBJ BAB37373 "RNA polymerase sigma 70 factor RpoD [Escherichia coli O157:H7 str. Sakai]" 80.37 613 98.84 100.00 1.39e-47 DBJ BAE77118 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K12 substr. W3110]" 80.37 613 100.00 100.00 9.23e-49 DBJ BAG66772 "RNA polymerase, sigma(70) factor [Escherichia coli O111:H-]" 80.37 613 98.84 100.00 1.39e-47 DBJ BAG78873 "RNA polymerase sigma factor RpoD [Escherichia coli SE11]" 80.37 613 98.84 100.00 1.39e-47 DBJ BAH65247 "RNA polymerase sigma factor [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 80.37 632 98.84 100.00 1.17e-47 EMBL CAD07736 "RNA polymerase sigma-70 factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 80.37 660 98.84 100.00 1.54e-47 EMBL CAL34114 "RNA polymerase sigma factor rpoD [Cronobacter sakazakii]" 80.37 359 98.84 100.00 3.38e-49 EMBL CAP77541 "RNA polymerase sigma factor rpoD [Escherichia coli LF82]" 80.37 613 98.84 100.00 1.29e-47 EMBL CAQ33404 "RNA polymerase, sigma 70 (sigma D) factor, subunit of RNA polymerase sigma 70 [Escherichia coli BL21(DE3)]" 80.37 613 98.84 100.00 1.38e-47 EMBL CAQ90501 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia fergusonii ATCC 35469]" 80.37 613 98.84 100.00 1.38e-47 GB AAA24601 "RNA polymerase sigma-subunit [Escherichia coli]" 80.37 613 100.00 100.00 8.69e-49 GB AAA27242 "rpoD protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 80.37 615 98.84 100.00 1.48e-47 GB AAA89147 "CG Site No. 231; alternate gene name alt [Escherichia coli str. K-12 substr. MG1655]" 80.37 613 100.00 100.00 9.23e-49 GB AAB60181 "RNA polymerase sigma-subunit [Escherichia coli]" 80.37 603 98.84 100.00 1.29e-47 GB AAC76103 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. MG1655]" 80.37 613 100.00 100.00 9.23e-49 PIR AB0893 "RNA polymerase sigma-70 factor [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 80.37 660 98.84 100.00 1.54e-47 REF NP_311977 "RNA polymerase sigma factor RpoD [Escherichia coli O157:H7 str. Sakai]" 80.37 613 98.84 100.00 1.39e-47 REF NP_417539 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. MG1655]" 80.37 613 100.00 100.00 9.23e-49 REF NP_457602 "RNA polymerase sigma-70 factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 80.37 660 98.84 100.00 1.54e-47 REF NP_462126 "RNA polymerase sigma factor RpoD [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 80.37 615 98.84 100.00 1.48e-47 REF NP_708877 "RNA polymerase sigma factor RpoD [Shigella flexneri 2a str. 301]" 80.37 613 98.84 100.00 1.39e-47 SP P00579 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70" 80.37 613 100.00 100.00 9.23e-49 SP P0A2E3 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70" 80.37 615 98.84 100.00 1.48e-47 SP P0A2E4 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70" 80.37 615 98.84 100.00 1.48e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $4_sigma70 'Escherichia coli' 562 Bacteria . Escherichia coli BL21(DE3) rpoD 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 $4_sigma70 'recombinant technology' . Escherichia coli 'Escherichia coli BL21(DE3)' pET-15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '30% TFE (2,2,2-trifluoroehtanol)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $4_sigma70 3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_{1H-}_-15N_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H-} -15N NOE' _Sample_label $sample_1 save_ save_{1H-}_-15N_T1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H-} -15N T1' _Sample_label $sample_1 save_ save_{1H-}_-15N_T2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H-} -15N T2' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '30% TFE (2,2,2-trifluoroehtanol)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.55 . pH pressure 1 . atm temperature 298 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 'M1 is deleted in the expression system.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNHA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '2D 1H-13C 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 '4 sigma70' _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 2 2 GLY HA2 H 3.944 0.02 1 2 2 2 GLY C C 170.051 0.2 1 3 2 2 GLY CA C 43.406 0.2 1 4 3 3 SER H H 8.62 0.02 1 5 3 3 SER HA H 4.542 0.02 1 6 3 3 SER HB2 H 3.834 0.02 2 7 3 3 SER HB3 H 3.834 0.02 2 8 3 3 SER C C 174.404 0.2 1 9 3 3 SER CA C 58.463 0.2 1 10 3 3 SER CB C 64.039 0.2 1 11 3 3 SER N N 115.282 0.2 1 12 4 4 SER H H 8.42 0.02 1 13 4 4 SER HA H 4.417 0.02 1 14 4 4 SER HB2 H 3.837 0.02 2 15 4 4 SER HB3 H 3.837 0.02 2 16 4 4 SER C C 174.396 0.2 1 17 4 4 SER CA C 58.492 0.2 1 18 4 4 SER CB C 63.893 0.2 1 19 4 4 SER N N 117.622 0.2 1 20 5 5 HIS H H 8.505 0.02 1 21 5 5 HIS HA H 4.656 0.02 1 22 5 5 HIS HB2 H 3.03 0.02 2 23 5 5 HIS HB3 H 3.243 0.02 2 24 5 5 HIS C C 174.078 0.2 1 25 5 5 HIS CA C 55.175 0.2 1 26 5 5 HIS CB C 28.642 0.2 1 27 5 5 HIS N N 119.61 0.2 1 28 6 6 HIS H H 8.452 0.02 1 29 6 6 HIS HA H 4.659 0.02 1 30 6 6 HIS HB2 H 3.137 0.02 2 31 6 6 HIS HB3 H 3.293 0.02 2 32 6 6 HIS C C 173.99 0.2 1 33 6 6 HIS CA C 55.322 0.2 1 34 6 6 HIS CB C 29.229 0.2 1 35 6 6 HIS N N 118.578 0.2 1 36 7 7 HIS H H 8.62 0.02 1 37 7 7 HIS HA H 4.77 0.02 1 38 7 7 HIS HB2 H 3.133 0.02 2 39 7 7 HIS HB3 H 3.236 0.02 2 40 7 7 HIS C C 173.994 0.2 1 41 7 7 HIS CA C 55.263 0.2 1 42 7 7 HIS CB C 29.259 0.2 1 43 7 7 HIS N N 119.448 0.2 1 44 8 8 HIS H H 8.694 0.02 1 45 8 8 HIS HA H 4.769 0.02 1 46 8 8 HIS HB2 H 3.133 0.02 2 47 8 8 HIS HB3 H 3.239 0.02 2 48 8 8 HIS C C 173.982 0.2 1 49 8 8 HIS CA C 55.381 0.2 1 50 8 8 HIS CB C 29.259 0.2 1 51 8 8 HIS N N 120.001 0.2 1 52 9 9 HIS H H 8.707 0.02 1 53 9 9 HIS HA H 4.715 0.02 1 54 9 9 HIS HB2 H 3.206 0.02 2 55 9 9 HIS HB3 H 3.243 0.02 2 56 9 9 HIS C C 173.883 0.2 1 57 9 9 HIS CA C 55.41 0.2 1 58 9 9 HIS CB C 29.288 0.2 1 59 9 9 HIS N N 120.538 0.2 1 60 10 10 HIS H H 8.686 0.02 1 61 10 10 HIS HA H 4.773 0.02 1 62 10 10 HIS HB2 H 3.183 0.02 2 63 10 10 HIS HB3 H 3.25 0.02 2 64 10 10 HIS C C 173.978 0.2 1 65 10 10 HIS CA C 55.88 0.2 1 66 10 10 HIS CB C 29.523 0.2 1 67 10 10 HIS N N 121.248 0.2 1 68 11 11 SER H H 8.487 0.02 1 69 11 11 SER HA H 4.542 0.02 1 70 11 11 SER HB2 H 3.918 0.02 2 71 11 11 SER HB3 H 3.918 0.02 2 72 11 11 SER C C 174.284 0.2 1 73 11 11 SER CA C 58.404 0.2 1 74 11 11 SER CB C 64.01 0.2 1 75 11 11 SER N N 118.491 0.2 1 76 12 12 SER H H 8.502 0.02 1 77 12 12 SER HA H 4.546 0.02 1 78 12 12 SER HB2 H 3.951 0.02 2 79 12 12 SER HB3 H 3.951 0.02 2 80 12 12 SER C C 174.69 0.2 1 81 12 12 SER CA C 58.551 0.2 1 82 12 12 SER CB C 64.01 0.2 1 83 12 12 SER N N 118.125 0.2 1 84 13 13 GLY H H 8.362 0.02 1 85 13 13 GLY HA2 H 3.951 0.02 1 86 13 13 GLY C C 173.497 0.2 1 87 13 13 GLY CA C 45.343 0.2 1 88 13 13 GLY N N 110.214 0.2 1 89 14 14 LEU H H 8.029 0.02 1 90 14 14 LEU HA H 4.417 0.02 1 91 14 14 LEU HB2 H 1.603 0.02 2 92 14 14 LEU HB3 H 1.603 0.02 2 93 14 14 LEU HD1 H 0.902 0.02 1 94 14 14 LEU HD2 H 1.072 0.02 1 95 14 14 LEU HG H 1.493 0.02 1 96 14 14 LEU C C 178.032 0.2 1 97 14 14 LEU CA C 54.823 0.2 1 98 14 14 LEU CB C 42.437 0.2 1 99 14 14 LEU CD1 C 23.446 0.2 1 100 14 14 LEU CD2 C 24.765 0.2 1 101 14 14 LEU CG C 27.209 0.2 1 102 14 14 LEU N N 121.513 0.2 1 103 15 15 VAL H H 8.026 0.02 1 104 15 15 VAL HA H 4.132 0.02 1 105 15 15 VAL HB H 2.052 0.02 1 106 15 15 VAL HG1 H 0.851 0.02 1 107 15 15 VAL HG2 H 1.019 0.02 1 108 15 15 VAL CA C 59.783 0.2 1 109 15 15 VAL CB C 32.986 0.2 1 110 15 15 VAL CG1 C 18.399 0.2 1 111 15 15 VAL CG2 C 20.502 0.2 1 112 15 15 VAL N N 122.213 0.2 1 113 16 16 PRO HA H 4.424 0.02 1 114 16 16 PRO HB2 H 1.955 0.02 2 115 16 16 PRO HB3 H 2.311 0.02 2 116 16 16 PRO HD2 H 3.675 0.02 2 117 16 16 PRO HD3 H 3.957 0.02 2 118 16 16 PRO HG2 H 2.039 0.02 2 119 16 16 PRO HG3 H 2.039 0.02 2 120 16 16 PRO C C 176.808 0.2 1 121 16 16 PRO CA C 63.1 0.2 1 122 16 16 PRO CB C 31.93 0.2 1 123 16 16 PRO CD C 51.038 0.2 1 124 16 16 PRO CG C 27.337 0.02 1 125 17 17 ARG H H 8.348 0.02 1 126 17 17 ARG HA H 4.311 0.02 2 127 17 17 ARG HB2 H 1.804 0.02 2 128 17 17 ARG HB3 H 1.882 0.02 2 129 17 17 ARG HD2 H 3.25 0.02 2 130 17 17 ARG HD3 H 3.25 0.02 2 131 17 17 ARG HG2 H 1.732 0.02 2 132 17 17 ARG HG3 H 1.732 0.02 2 133 17 17 ARG C C 176.904 0.2 1 134 17 17 ARG CA C 56.496 0.2 1 135 17 17 ARG CB C 31.049 0.2 1 136 17 17 ARG CD C 43.498 0.2 1 137 17 17 ARG CG C 27.282 0.2 1 138 17 17 ARG N N 121.576 0.2 1 139 18 18 GLY H H 8.4 0.02 1 140 18 18 GLY HA2 H 3.955 0.02 1 141 18 18 GLY C C 173.986 0.2 1 142 18 18 GLY CA C 45.343 0.2 1 143 18 18 GLY N N 109.754 0.2 1 144 19 19 SER H H 8.096 0.02 1 145 19 19 SER HA H 4.421 0.02 1 146 19 19 SER HB2 H 3.837 0.02 2 147 19 19 SER HB3 H 3.837 0.02 2 148 19 19 SER C C 174.459 0.2 1 149 19 19 SER CA C 58.433 0.2 1 150 19 19 SER CB C 63.951 0.2 1 151 19 19 SER N N 114.899 0.2 1 152 20 20 HIS H H 8.508 0.02 1 153 20 20 HIS HA H 4.769 0.02 1 154 20 20 HIS HB2 H 3.133 0.02 2 155 20 20 HIS HB3 H 3.353 0.02 2 156 20 20 HIS C C 174.03 0.2 1 157 20 20 HIS CA C 55.586 0.2 1 158 20 20 HIS CB C 28.672 0.2 1 159 20 20 HIS N N 119.714 0.2 1 160 21 21 MET H H 8.262 0.02 1 161 21 21 MET HA H 4.421 0.02 1 162 21 21 MET HB2 H 1.974 0.02 2 163 21 21 MET HG2 H 2.546 0.02 2 164 21 21 MET HG3 H 2.546 0.02 2 165 21 21 MET C C 176.806 0.2 1 166 21 21 MET CA C 55.939 0.2 1 167 21 21 MET CB C 32.957 0.2 1 168 21 21 MET CE C 18.15 0.2 1 169 21 21 MET CG C 32.088 0.2 1 170 21 21 MET N N 120.451 0.2 1 171 22 22 LEU H H 8.101 0.02 1 172 22 22 LEU HA H 4.3 0.02 1 173 22 22 LEU HB2 H 1.599 0.02 2 174 22 22 LEU HB3 H 1.599 0.02 2 175 22 22 LEU HD1 H 0.906 0.02 1 176 22 22 LEU HD2 H 0.972 0.02 1 177 22 22 LEU HG H 1.608 0.02 1 178 22 22 LEU C C 176.518 0.2 1 179 22 22 LEU CA C 54.882 0.2 1 180 22 22 LEU CB C 42.907 0.2 1 181 22 22 LEU CD1 C 23.54 0.2 1 182 22 22 LEU CD2 C 24.714 0.2 1 183 22 22 LEU CG C 27.282 0.2 1 184 22 22 LEU N N 122.425 0.2 1 185 23 23 GLU H H 8.104 0.02 1 186 23 23 GLU HA H 4.421 0.02 1 187 23 23 GLU HB2 H 1.963 0.02 2 188 23 23 GLU HB3 H 2.058 0.02 2 189 23 23 GLU HG2 H 2.428 0.02 1 190 23 23 GLU C C 175.035 0.2 1 191 23 23 GLU CA C 55.439 0.2 1 192 23 23 GLU CB C 29.112 0.2 1 193 23 23 GLU CG C 32.859 0.2 1 194 23 23 GLU N N 120.383 0.2 1 195 24 24 LEU H H 8.002 0.02 1 196 24 24 LEU HA H 4.418 0.02 1 197 24 24 LEU HB2 H 1.85 0.02 2 198 24 24 LEU HB3 H 1.85 0.02 2 199 24 24 LEU HD2 H 1.018 0.02 1 200 24 24 LEU HG H 1.602 0.02 1 201 24 24 LEU CA C 55.205 0.2 1 202 24 24 LEU CB C 42.232 0.2 1 203 24 24 LEU CD1 C 23.123 0.2 1 204 24 24 LEU CD2 C 24.994 0.2 1 205 24 24 LEU CG C 27.415 0.2 1 206 24 24 LEU N N 123.449 0.2 1 207 25 25 PRO HA H 4.431 0.02 1 208 25 25 PRO HB2 H 1.962 0.02 2 209 25 25 PRO HB3 H 2.193 0.02 2 210 25 25 PRO HD2 H 3.6 0.02 1 211 25 25 PRO HG2 H 2.022 0.02 2 212 25 25 PRO HG3 H 2.022 0.02 2 213 25 25 PRO C C 177.007 0.2 1 214 25 25 PRO CA C 63.419 0.2 1 215 25 25 PRO CB C 31.192 0.2 1 216 25 25 PRO CD C 50.399 0.2 1 217 25 25 PRO CG C 27.33 0.2 1 218 26 26 LEU H H 8.005 0.02 1 219 26 26 LEU HA H 4.303 0.02 1 220 26 26 LEU HB2 H 1.607 0.02 2 221 26 26 LEU HB3 H 1.607 0.02 2 222 26 26 LEU HD1 H 0.895 0.02 1 223 26 26 LEU HD2 H 0.965 0.02 1 224 26 26 LEU HG H 1.588 0.02 2 225 26 26 LEU C C 177.218 0.2 1 226 26 26 LEU CA C 55.44 0.2 1 227 26 26 LEU CB C 42.379 0.2 1 228 26 26 LEU CD1 C 23.577 0.2 1 229 26 26 LEU CD2 C 24.677 0.2 1 230 26 26 LEU CG C 27.209 0.2 1 231 26 26 LEU N N 121.15 0.2 1 232 27 27 ASP H H 8.275 0.02 1 233 27 27 ASP HA H 4.542 0.02 1 234 27 27 ASP HB2 H 1.952 0.02 2 235 27 27 ASP HB3 H 2.201 0.02 2 236 27 27 ASP C C 176.597 0.2 1 237 27 27 ASP CA C 53.414 0.2 1 238 27 27 ASP CB C 38.974 0.2 1 239 27 27 ASP N N 118.835 0.2 1 240 28 28 SER H H 8.282 0.02 1 241 28 28 SER HA H 4.322 0.02 1 242 28 28 SER HB2 H 3.951 0.02 2 243 28 28 SER HB3 H 3.951 0.02 2 244 28 28 SER C C 174.984 0.2 1 245 28 28 SER CA C 59.725 0.2 1 246 28 28 SER CB C 63.482 0.2 1 247 28 28 SER N N 116.308 0.2 1 248 29 29 ALA H H 8.287 0.02 1 249 29 29 ALA HA H 4.306 0.02 1 250 29 29 ALA HB H 1.489 0.02 1 251 29 29 ALA C C 177.416 0.2 1 252 29 29 ALA CA C 54.144 0.2 1 253 29 29 ALA CB C 18.6 0.2 1 254 29 29 ALA N N 124.907 0.2 1 255 30 30 THR H H 8.107 0.02 1 256 30 30 THR HA H 4.3 0.02 1 257 30 30 THR HB H 4.19 0.02 1 258 30 30 THR HG2 H 1.257 0.02 1 259 30 30 THR C C 175.822 0.2 1 260 30 30 THR CA C 64.627 0.2 1 261 30 30 THR CB C 69.029 0.2 1 262 30 30 THR CG2 C 21.705 0.2 1 263 30 30 THR N N 113.185 0.2 1 264 31 31 THR H H 8.067 0.02 1 265 31 31 THR HA H 4.3 0.02 1 266 31 31 THR HB H 4.076 0.02 1 267 31 31 THR HG2 H 1.259 0.02 1 268 31 31 THR C C 176.013 0.2 1 269 31 31 THR CA C 65.184 0.2 1 270 31 31 THR CB C 68.941 0.2 1 271 31 31 THR CG2 C 21.669 0.2 1 272 31 31 THR N N 115.739 0.2 1 273 32 32 GLU H H 8.295 0.02 1 274 32 32 GLU HA H 4.308 0.02 1 275 32 32 GLU HB2 H 2.066 0.02 2 276 32 32 GLU HB3 H 2.153 0.02 2 277 32 32 GLU HG2 H 2.51 0.02 1 278 32 32 GLU C C 177.233 0.2 1 279 32 32 GLU CA C 58.429 0.2 1 280 32 32 GLU CB C 28.521 0.2 1 281 32 32 GLU CG C 32.926 0.2 1 282 32 32 GLU N N 120.895 0.2 1 283 33 33 SER H H 8.18 0.02 1 284 33 33 SER HA H 4.36 0.02 1 285 33 33 SER HB2 H 3.967 0.02 2 286 33 33 SER HB3 H 3.967 0.02 2 287 33 33 SER C C 174.896 0.2 1 288 33 33 SER CA C 60.366 0.2 1 289 33 33 SER CB C 62.979 0.2 1 290 33 33 SER N N 116.515 0.2 1 291 34 34 LEU H H 8.132 0.02 1 292 34 34 LEU HA H 4.072 0.02 1 293 34 34 LEU HB2 H 1.838 0.02 2 294 34 34 LEU HB3 H 1.838 0.02 2 295 34 34 LEU HD1 H 0.877 0.02 1 296 34 34 LEU HD2 H 0.92 0.02 1 297 34 34 LEU HG H 1.603 0.02 1 298 34 34 LEU C C 178.939 0.2 1 299 34 34 LEU CA C 57.23 0.2 1 300 34 34 LEU CB C 41.821 0.2 1 301 34 34 LEU CD1 C 22.836 0.2 1 302 34 34 LEU CD2 C 24.814 0.2 1 303 34 34 LEU CG C 26.702 0.2 1 304 34 34 LEU N N 123.72 0.2 1 305 35 35 ARG H H 7.674 0.02 1 306 35 35 ARG HA H 4.193 0.02 1 307 35 35 ARG HB2 H 1.951 0.02 1 308 35 35 ARG HB3 H 2.175 0.02 1 309 35 35 ARG HD2 H 3.195 0.02 2 310 35 35 ARG HD3 H 3.195 0.02 2 311 35 35 ARG HG2 H 1.714 0.02 2 312 35 35 ARG HG3 H 1.714 0.02 2 313 35 35 ARG C C 176.613 0.2 1 314 35 35 ARG CA C 54.76 0.2 1 315 35 35 ARG CB C 29.988 0.2 1 316 35 35 ARG CD C 41.692 0.2 1 317 35 35 ARG CG C 24.102 0.2 1 318 35 35 ARG N N 117.577 0.2 1 319 36 36 ALA H H 8.205 0.02 1 320 36 36 ALA HA H 4.178 0.02 1 321 36 36 ALA HB H 1.478 0.02 1 322 36 36 ALA C C 177.814 0.2 1 323 36 36 ALA CA C 54.438 0.2 1 324 36 36 ALA CB C 18.101 0.2 1 325 36 36 ALA N N 120.803 0.2 1 326 37 37 ALA H H 8.17 0.02 1 327 37 37 ALA HA H 4.189 0.02 1 328 37 37 ALA HB H 1.489 0.02 1 329 37 37 ALA C C 177.802 0.2 1 330 37 37 ALA CA C 52.911 0.2 1 331 37 37 ALA CB C 18.219 0.2 1 332 37 37 ALA N N 120.744 0.2 1 333 38 38 THR H H 8.07 0.02 1 334 38 38 THR HA H 4.307 0.02 1 335 38 38 THR HB H 3.971 0.02 1 336 38 38 THR HG2 H 1.243 0.02 1 337 38 38 THR C C 175.675 0.2 1 338 38 38 THR CA C 61.555 0.2 1 339 38 38 THR CB C 69.626 0.2 1 340 38 38 THR CG2 C 21.045 0.2 1 341 38 38 THR N N 111.315 0.2 1 342 39 39 HIS H H 8.181 0.02 1 343 39 39 HIS HA H 4.302 0.02 1 344 39 39 HIS HB2 H 3.233 0.02 2 345 39 39 HIS HB3 H 3.375 0.02 2 346 39 39 HIS C C 175.6 0.2 1 347 39 39 HIS CA C 55.905 0.2 1 348 39 39 HIS CB C 30.517 0.2 1 349 39 39 HIS N N 119.019 0.2 1 350 40 40 ASP H H 8.304 0.02 1 351 40 40 ASP HA H 4.773 0.02 1 352 40 40 ASP HB3 H 1.915 0.02 2 353 40 40 ASP C C 175.675 0.2 1 354 40 40 ASP CA C 52.827 0.2 1 355 40 40 ASP CB C 38.387 0.2 1 356 40 40 ASP N N 118.315 0.2 1 357 41 41 VAL H H 7.876 0.02 1 358 41 41 VAL HA H 4.065 0.02 1 359 41 41 VAL HB H 2.105 0.02 1 360 41 41 VAL HG1 H 0.91 0.02 1 361 41 41 VAL HG2 H 1.044 0.02 1 362 41 41 VAL C C 177.516 0.2 1 363 41 41 VAL CA C 65.272 0.2 1 364 41 41 VAL CB C 32.018 0.2 1 365 41 41 VAL CG1 C 19.151 0.2 1 366 41 41 VAL CG2 C 21.084 0.2 1 367 41 41 VAL N N 120.706 0.2 1 368 42 42 LEU H H 8.149 0.02 1 369 42 42 LEU HA H 4.193 0.02 1 370 42 42 LEU HB2 H 1.713 0.02 2 371 42 42 LEU HB3 H 1.713 0.02 2 372 42 42 LEU HD1 H 0.907 0.02 1 373 42 42 LEU HD2 H 1.135 0.02 1 374 42 42 LEU HG H 1.557 0.02 1 375 42 42 LEU C C 179.4 0.2 1 376 42 42 LEU CA C 54.731 0.2 1 377 42 42 LEU CB C 41.729 0.2 1 378 42 42 LEU CD1 C 23.358 0.2 1 379 42 42 LEU CD2 C 24.121 0.2 1 380 42 42 LEU CG C 26.763 0.2 1 381 42 42 LEU N N 121.324 0.2 1 382 43 43 ALA H H 8.198 0.02 1 383 43 43 ALA HA H 4.072 0.02 1 384 43 43 ALA HB H 1.368 0.02 1 385 43 43 ALA C C 179.551 0.2 1 386 43 43 ALA CA C 54.706 0.2 1 387 43 43 ALA CB C 17.908 0.2 1 388 43 43 ALA N N 120.922 0.2 1 389 44 44 GLY H H 7.985 0.02 1 390 44 44 GLY HA2 H 3.954 0.02 1 391 44 44 GLY C C 173.799 0.2 1 392 44 44 GLY CA C 46.043 0.2 1 393 44 44 GLY N N 106.349 0.2 1 394 45 45 LEU H H 8.122 0.02 1 395 45 45 LEU HA H 4.306 0.02 1 396 45 45 LEU HB2 H 1.724 0.02 2 397 45 45 LEU HB3 H 1.724 0.02 2 398 45 45 LEU HD1 H 0.9 0.02 1 399 45 45 LEU HD2 H 1.031 0.02 1 400 45 45 LEU HG H 1.483 0.02 1 401 45 45 LEU C C 177.408 0.2 1 402 45 45 LEU CA C 54.203 0.2 1 403 45 45 LEU CB C 42.697 0.2 1 404 45 45 LEU CD1 C 22.438 0.2 1 405 45 45 LEU CD2 C 24.845 0.2 1 406 45 45 LEU CG C 26.684 0.2 1 407 45 45 LEU N N 122.679 0.2 1 408 46 46 THR H H 8.088 0.02 1 409 46 46 THR HA H 4.3 0.02 1 410 46 46 THR HB H 4.069 0.02 1 411 46 46 THR HG2 H 1.25 0.02 1 412 46 46 THR C C 174.888 0.2 1 413 46 46 THR CA C 59.123 0.2 1 414 46 46 THR CB C 65.228 0.2 1 415 46 46 THR CG2 C 21.02 0.2 1 416 46 46 THR N N 113.007 0.2 1 417 47 47 ALA H H 8.147 0.02 1 418 47 47 ALA HA H 4.076 0.02 1 419 47 47 ALA HB H 1.489 0.02 1 420 47 47 ALA C C 177.019 0.2 1 421 47 47 ALA CA C 54.764 0.2 1 422 47 47 ALA CB C 18.017 0.2 1 423 47 47 ALA N N 122.333 0.2 1 424 48 48 ARG H H 8.194 0.02 1 425 48 48 ARG HA H 4.174 0.02 1 426 48 48 ARG HB2 H 2.071 0.02 1 427 48 48 ARG HB3 H 2.083 0.02 1 428 48 48 ARG HD2 H 3.551 0.02 2 429 48 48 ARG HD3 H 3.551 0.02 2 430 48 48 ARG HG2 H 1.837 0.02 2 431 48 48 ARG HG3 H 1.837 0.02 2 432 48 48 ARG C C 176.812 0.2 1 433 48 48 ARG CA C 57.994 0.2 1 434 48 48 ARG CB C 28.54 0.2 1 435 48 48 ARG CD C 43.528 0.2 1 436 48 48 ARG CG C 27.886 0.2 1 437 48 48 ARG N N 177.669 0.2 1 438 49 49 GLU H H 7.881 0.02 1 439 49 49 GLU HA H 4.422 0.02 1 440 49 49 GLU HB2 H 1.964 0.02 1 441 49 49 GLU HB3 H 2.088 0.02 1 442 49 49 GLU HG2 H 2.309 0.02 1 443 49 49 GLU C C 176.494 0.2 1 444 49 49 GLU CA C 55.406 0.2 1 445 49 49 GLU CB C 28.638 0.2 1 446 49 49 GLU CG C 32.887 0.2 1 447 49 49 GLU N N 119.329 0.2 1 448 50 50 ALA H H 8.383 0.02 1 449 50 50 ALA HA H 4.069 0.02 1 450 50 50 ALA HB H 1.486 0.02 1 451 50 50 ALA C C 177.019 0.2 1 452 50 50 ALA CA C 55.278 0.2 1 453 50 50 ALA CB C 18.017 0.2 1 454 50 50 ALA N N 120.419 0.2 1 455 51 51 LYS H H 7.754 0.02 1 456 51 51 LYS HA H 4.244 0.02 1 457 51 51 LYS HB2 H 1.86 0.02 1 458 51 51 LYS HB3 H 1.959 0.02 1 459 51 51 LYS HD2 H 1.724 0.02 4 460 51 51 LYS HD3 H 1.724 0.02 4 461 51 51 LYS HE2 H 3.02 0.02 2 462 51 51 LYS HE3 H 3.02 0.02 2 463 51 51 LYS HG2 H 1.489 0.02 4 464 51 51 LYS HG3 H 1.489 0.02 4 465 51 51 LYS C C 177.114 0.2 1 466 51 51 LYS CA C 57.274 0.2 1 467 51 51 LYS CB C 32.825 0.2 1 468 51 51 LYS CD C 29.116 0.2 1 469 51 51 LYS CE C 42.257 0.2 1 470 51 51 LYS CG C 24.787 0.2 1 471 51 51 LYS N N 117.463 0.2 1 472 52 52 VAL H H 7.782 0.02 1 473 52 52 VAL HA H 4.417 0.02 1 474 52 52 VAL HB H 2.197 0.02 1 475 52 52 VAL HG1 H 0.9 0.02 1 476 52 52 VAL C C 176.204 0.2 1 477 52 52 VAL CA C 62.861 0.2 1 478 52 52 VAL CB C 31.72 0.2 1 479 52 52 VAL CG1 C 17.928 0.2 1 480 52 52 VAL CG2 C 19.239 0.2 1 481 52 52 VAL N N 119.594 0.2 1 482 53 53 LEU H H 8.059 0.02 1 483 53 53 LEU HA H 4.19 0.02 1 484 53 53 LEU HB2 H 1.662 0.02 2 485 53 53 LEU HB3 H 1.662 0.02 2 486 53 53 LEU HD1 H 0.87 0.02 1 487 53 53 LEU HD2 H 0.927 0.02 1 488 53 53 LEU HG H 1.621 0.02 1 489 53 53 LEU C C 178.318 0.2 1 490 53 53 LEU CA C 57.024 0.2 1 491 53 53 LEU CB C 41.703 0.2 1 492 53 53 LEU CD1 C 22.953 0.2 1 493 53 53 LEU CD2 C 24.714 0.2 1 494 53 53 LEU CG C 27.172 0.2 1 495 53 53 LEU N N 121.318 0.2 1 496 54 54 ARG H H 7.979 0.02 1 497 54 54 ARG HA H 4.308 0.02 1 498 54 54 ARG HB2 H 1.832 0.02 1 499 54 54 ARG HB3 H 1.934 0.02 1 500 54 54 ARG HD2 H 3.354 0.02 2 501 54 54 ARG HD3 H 3.354 0.02 2 502 54 54 ARG HG2 H 1.612 0.02 2 503 54 54 ARG HG3 H 1.612 0.02 2 504 54 54 ARG C C 178.744 0.2 1 505 54 54 ARG CA C 55.333 0.2 1 506 54 54 ARG CB C 28.814 0.2 1 507 54 54 ARG CD C 43.495 0.2 1 508 54 54 ARG CG C 27.74 0.2 1 509 54 54 ARG N N 118.081 0.2 1 510 55 55 MET H H 8.17 0.02 1 511 55 55 MET HA H 4.54 0.02 1 512 55 55 MET HB2 H 1.957 0.02 1 513 55 55 MET HB3 H 2.201 0.02 1 514 55 55 MET HE H 2.016 0.02 1 515 55 55 MET HG2 H 2.9 0.02 2 516 55 55 MET HG3 H 2.9 0.02 2 517 55 55 MET C C 177.005 0.2 1 518 55 55 MET CA C 55.888 0.2 1 519 55 55 MET CB C 32.956 0.2 1 520 55 55 MET CE C 16.849 0.2 1 521 55 55 MET CG C 31.038 0.2 1 522 55 55 MET N N 119.366 0.2 1 523 56 56 ARG H H 8.277 0.02 1 524 56 56 ARG HA H 4.312 0.02 1 525 56 56 ARG HB2 H 1.722 0.02 1 526 56 56 ARG HB3 H 1.855 0.02 1 527 56 56 ARG HD2 H 3.035 0.02 2 528 56 56 ARG HD3 H 3.035 0.02 2 529 56 56 ARG HG2 H 1.619 0.02 2 530 56 56 ARG HG3 H 1.619 0.02 2 531 56 56 ARG C C 176.516 0.2 1 532 56 56 ARG CA C 56.159 0.2 1 533 56 56 ARG CB C 30.256 0.2 1 534 56 56 ARG CD C 42.886 0.2 1 535 56 56 ARG CG C 26.763 0.2 1 536 56 56 ARG N N 117.783 0.2 1 537 57 57 PHE H H 8.123 0.02 1 538 57 57 PHE HA H 4.656 0.02 1 539 57 57 PHE HB2 H 3.019 0.02 1 540 57 57 PHE HB3 H 3.368 0.02 1 541 57 57 PHE C C 177.907 0.2 1 542 57 57 PHE CA C 58.624 0.2 1 543 57 57 PHE CB C 39.774 0.2 1 544 57 57 PHE N N 116.595 0.2 1 545 58 58 GLY H H 7.989 0.02 1 546 58 58 GLY HA2 H 3.841 0.02 1 547 58 58 GLY C C 174.396 0.2 1 548 58 58 GLY CA C 45.993 0.2 1 549 58 58 GLY N N 108.143 0.2 1 550 59 59 ILE H H 7.731 0.02 1 551 59 59 ILE HA H 4.072 0.02 1 552 59 59 ILE HB H 1.842 0.02 1 553 59 59 ILE HD1 H 0.842 0.02 1 554 59 59 ILE HG12 H 1.138 0.02 2 555 59 59 ILE HG13 H 1.604 0.02 2 556 59 59 ILE HG2 H 0.907 0.02 1 557 59 59 ILE C C 176.188 0.2 1 558 59 59 ILE CA C 62.234 0.2 1 559 59 59 ILE CB C 38.607 0.2 1 560 59 59 ILE CD1 C 12.715 0.2 1 561 59 59 ILE CG1 C 27.815 0.2 1 562 59 59 ILE CG2 C 17.269 0.2 1 563 59 59 ILE N N 119.003 0.2 1 564 60 60 ASP H H 8.404 0.02 1 565 60 60 ASP HA H 4.648 0.02 1 566 60 60 ASP HB2 H 1.746 0.02 1 567 60 60 ASP C C 175.51 0.2 1 568 60 60 ASP CA C 54.192 0.2 1 569 60 60 ASP CB C 38.431 0.2 1 570 60 60 ASP N N 121.936 0.2 1 571 61 61 MET H H 8.298 0.02 1 572 61 61 MET HA H 4.399 0.02 1 573 61 61 MET HB2 H 1.989 0.02 1 574 61 61 MET HB3 H 2.073 0.02 1 575 61 61 MET HE H 2.131 0.02 1 576 61 61 MET HG2 H 2.495 0.02 2 577 61 61 MET HG3 H 2.495 0.02 2 578 61 61 MET C C 176.232 0.2 1 579 61 61 MET CA C 56.775 0.2 1 580 61 61 MET CB C 32.326 0.2 1 581 61 61 MET CE C 18.765 0.2 1 582 61 61 MET CG C 31.868 0.2 1 583 61 61 MET N N 120.066 0.2 1 584 62 62 ASN H H 8.244 0.02 1 585 62 62 ASN HA H 4.664 0.02 1 586 62 62 ASN HB2 H 2.809 0.02 2 587 62 62 ASN HB3 H 2.897 0.02 2 588 62 62 ASN HD21 H 7.565 0.02 1 589 62 62 ASN HD22 H 6.797 0.02 1 590 62 62 ASN C C 178.036 0.2 1 591 62 62 ASN CA C 58.576 0.2 1 592 62 62 ASN CB C 38.588 0.2 1 593 62 62 ASN N N 118.266 0.2 1 594 62 62 ASN ND2 N 112.055 0.02 1 595 63 63 THR H H 8.144 0.02 1 596 63 63 THR HA H 4.27 0.02 1 597 63 63 THR HB H 4.072 0.02 1 598 63 63 THR HG2 H 1.375 0.02 1 599 63 63 THR C C 174.67 0.2 1 600 63 63 THR CA C 62.304 0.2 1 601 63 63 THR CB C 69.612 0.2 1 602 63 63 THR CG2 C 21.669 0.2 1 603 63 63 THR N N 115.788 0.2 1 604 64 64 ASP H H 8.309 0.02 1 605 64 64 ASP HA H 4.652 0.02 1 606 64 64 ASP HB2 H 1.603 0.02 2 607 64 64 ASP HB3 H 1.955 0.02 2 608 64 64 ASP C C 175.679 0.2 1 609 64 64 ASP CA C 52.871 0.2 1 610 64 64 ASP CB C 39.194 0.2 1 611 64 64 ASP N N 120.386 0.2 1 612 65 65 TYR H H 8.047 0.02 1 613 65 65 TYR HA H 4.773 0.02 1 614 65 65 TYR HB2 H 2.788 0.02 2 615 65 65 TYR HB3 H 2.876 0.02 2 616 65 65 TYR C C 175.016 0.2 1 617 65 65 TYR CA C 53.502 0.2 1 618 65 65 TYR CB C 38.944 0.2 1 619 65 65 TYR N N 120.733 0.2 1 620 66 66 THR H H 7.966 0.02 1 621 66 66 THR HA H 4.46 0.02 1 622 66 66 THR HB H 4.303 0.02 1 623 66 66 THR HG2 H 1.245 0.02 1 624 66 66 THR C C 175.596 0.2 1 625 66 66 THR CA C 61.628 0.2 1 626 66 66 THR CB C 69.7 0.2 1 627 66 66 THR CG2 C 21.069 0.2 1 628 66 66 THR N N 113.12 0.2 1 629 67 67 LEU H H 8.171 0.02 1 630 67 67 LEU HA H 4.303 0.02 1 631 67 67 LEU HB2 H 1.717 0.02 2 632 67 67 LEU HB3 H 1.717 0.02 2 633 67 67 LEU HD1 H 0.879 0.02 1 634 67 67 LEU HD2 H 0.92 0.02 1 635 67 67 LEU HG H 1.547 0.02 1 636 67 67 LEU C C 178.112 0.2 1 637 67 67 LEU CA C 55.495 0.2 1 638 67 67 LEU CB C 42.398 0.2 1 639 67 67 LEU CD1 C 22.953 0.2 1 640 67 67 LEU CD2 C 24.943 0.2 1 641 67 67 LEU CG C 26.695 0.2 1 642 67 67 LEU N N 122.814 0.2 1 643 68 68 GLU H H 7.968 0.02 1 644 68 68 GLU HA H 4.065 0.02 1 645 68 68 GLU HB2 H 1.941 0.02 2 646 68 68 GLU HB3 H 2.07 0.02 2 647 68 68 GLU HG2 H 2.544 0.02 1 648 68 68 GLU C C 177.913 0.2 1 649 68 68 GLU CA C 58.433 0.2 1 650 68 68 GLU CB C 29.86 0.2 1 651 68 68 GLU CG C 32.885 0.2 1 652 68 68 GLU N N 119.073 0.2 1 653 69 69 GLU H H 8.018 0.02 1 654 69 69 GLU HA H 4.113 0.02 1 655 69 69 GLU HB2 H 2.131 0.02 2 656 69 69 GLU HB3 H 2.182 0.02 2 657 69 69 GLU HG2 H 2.32 0.02 1 658 69 69 GLU C C 178.406 0.2 1 659 69 69 GLU CA C 58.786 0.2 1 660 69 69 GLU CB C 27.997 0.2 1 661 69 69 GLU CG C 33.269 0.2 1 662 69 69 GLU N N 119.219 0.2 1 663 70 70 VAL H H 7.947 0.02 1 664 70 70 VAL HA H 4.061 0.02 1 665 70 70 VAL HB H 2.05 0.02 1 666 70 70 VAL HG1 H 0.909 0.02 1 667 70 70 VAL HG2 H 0.912 0.02 1 668 70 70 VAL C C 178.028 0.2 1 669 70 70 VAL CA C 59.622 0.2 1 670 70 70 VAL CB C 29.934 0.2 1 671 70 70 VAL CG1 C 21.082 0.2 1 672 70 70 VAL CG2 C 19.112 0.2 1 673 70 70 VAL N N 118.299 0.2 1 674 71 71 GLY H H 8.253 0.02 1 675 71 71 GLY HA2 H 3.841 0.02 1 676 71 71 GLY C C 175.811 0.2 1 677 71 71 GLY CA C 46.707 0.2 1 678 71 71 GLY N N 107.519 0.2 1 679 72 72 LYS H H 7.955 0.02 1 680 72 72 LYS HA H 4.12 0.02 1 681 72 72 LYS HB2 H 1.911 0.02 2 682 72 72 LYS HB3 H 1.952 0.02 2 683 72 72 LYS HD2 H 1.733 0.02 4 684 72 72 LYS HD3 H 1.733 0.02 4 685 72 72 LYS HE2 H 3.139 0.02 4 686 72 72 LYS HE3 H 3.139 0.02 4 687 72 72 LYS HG2 H 1.476 0.02 4 688 72 72 LYS HG3 H 1.476 0.02 4 689 72 72 LYS C C 178.322 0.2 1 690 72 72 LYS CA C 58.477 0.2 1 691 72 72 LYS CB C 32.326 0.2 1 692 72 72 LYS CD C 29.789 0.2 1 693 72 72 LYS CE C 43.426 0.2 1 694 72 72 LYS CG C 24.861 0.2 1 695 72 72 LYS N N 121.058 0.2 1 696 73 73 GLN H H 8.106 0.02 1 697 73 73 GLN HA H 4.214 0.02 1 698 73 73 GLN HB2 H 1.795 0.02 1 699 73 73 GLN HE21 H 7.172 0.02 2 700 73 73 GLN HE22 H 6.615 0.02 2 701 73 73 GLN HG2 H 2.302 0.02 2 702 73 73 GLN HG3 H 2.302 0.02 2 703 73 73 GLN CA C 55.322 0.2 1 704 73 73 GLN CB C 27.383 0.2 1 705 73 73 GLN CG C 32.399 0.2 1 706 73 73 GLN N N 118.423 0.2 1 707 73 73 GLN NE2 N 109.94 0.2 1 708 74 74 PHE HA H 4.772 0.02 1 709 74 74 PHE HB2 H 3.158 0.02 2 710 74 74 PHE HB3 H 3.356 0.02 2 711 74 74 PHE C C 176.904 0.2 1 712 74 74 PHE CA C 58.56 0.2 1 713 74 74 PHE CB C 38.46 0.2 1 714 75 75 ASP H H 8.252 0.02 1 715 75 75 ASP HA H 4.535 0.02 1 716 75 75 ASP HB2 H 1.797 0.02 2 717 75 75 ASP HB3 H 2.08 0.02 2 718 75 75 ASP C C 176.526 0.2 1 719 75 75 ASP CA C 51.751 0.2 1 720 75 75 ASP CB C 38.284 0.2 1 721 75 75 ASP N N 119.383 0.2 1 722 76 76 VAL H H 8.138 0.02 1 723 76 76 VAL HA H 4.182 0.02 1 724 76 76 VAL HB H 2.186 0.02 1 725 76 76 VAL HG1 H 1.058 0.02 1 726 76 76 VAL C C 175.805 0.2 1 727 76 76 VAL CA C 59.519 0.2 1 728 76 76 VAL CB C 32.321 0.2 1 729 76 76 VAL CG1 C 17.911 0.2 1 730 76 76 VAL CG2 C 20.435 0.2 1 731 76 76 VAL N N 120.163 0.2 1 732 77 77 THR H H 7.999 0.02 1 733 77 77 THR HA H 4.424 0.02 1 734 77 77 THR HB H 4.076 0.02 1 735 77 77 THR HG2 H 1.261 0.02 1 736 77 77 THR C C 175.707 0.2 1 737 77 77 THR CA C 65.886 0.2 1 738 77 77 THR CB C 68.556 0.2 1 739 77 77 THR CG2 C 21.045 0.2 1 740 77 77 THR N N 117.263 0.02 1 741 78 78 ARG H H 8.235 0.02 1 742 78 78 ARG HA H 4.168 0.02 1 743 78 78 ARG HB2 H 1.794 0.02 2 744 78 78 ARG HB3 H 1.868 0.02 2 745 78 78 ARG HD2 H 3.236 0.02 2 746 78 78 ARG HD3 H 3.236 0.02 2 747 78 78 ARG HG2 H 1.688 0.02 2 748 78 78 ARG HG3 H 1.688 0.02 2 749 78 78 ARG C C 177.412 0.2 1 750 78 78 ARG CA C 57.905 0.2 1 751 78 78 ARG CB C 30.345 0.2 1 752 78 78 ARG CD C 43.527 0.2 1 753 78 78 ARG CG C 27.305 0.2 1 754 78 78 ARG N N 119.898 0.2 1 755 79 79 GLU H H 7.885 0.02 1 756 79 79 GLU HA H 4.292 0.02 1 757 79 79 GLU HB2 H 1.955 0.02 2 758 79 79 GLU HB3 H 2.197 0.02 2 759 79 79 GLU HG2 H 2.309 0.02 1 760 79 79 GLU C C 177.013 0.2 1 761 79 79 GLU CA C 57.96 0.2 1 762 79 79 GLU CB C 29.93 0.2 1 763 79 79 GLU CG C 31.752 0.2 1 764 79 79 GLU N N 114.433 0.2 1 765 80 80 ARG H H 8.358 0.02 1 766 80 80 ARG HA H 4.274 0.02 1 767 80 80 ARG HB2 H 1.776 0.02 2 768 80 80 ARG HB3 H 1.959 0.02 2 769 80 80 ARG HD2 H 3.144 0.02 2 770 80 80 ARG HD3 H 3.144 0.02 2 771 80 80 ARG HG2 H 1.639 0.02 2 772 80 80 ARG HG3 H 1.639 0.02 2 773 80 80 ARG C C 179.113 0.2 1 774 80 80 ARG CA C 57.039 0.2 1 775 80 80 ARG CB C 29.919 0.2 1 776 80 80 ARG CD C 43.572 0.2 1 777 80 80 ARG CG C 27.465 0.2 1 778 80 80 ARG N N 118.45 0.2 1 779 81 81 ILE H H 7.961 0.02 1 780 81 81 ILE HA H 4.069 0.2 1 781 81 81 ILE HB H 2.074 0.02 1 782 81 81 ILE HD1 H 0.786 0.02 1 783 81 81 ILE HG12 H 1.122 0.02 2 784 81 81 ILE HG13 H 1.508 0.02 2 785 81 81 ILE HG2 H 1.021 0.02 1 786 81 81 ILE C C 176.772 0.2 1 787 81 81 ILE CA C 65.228 0.2 1 788 81 81 ILE CB C 38.069 0.2 1 789 81 81 ILE CD1 C 12.583 0.2 1 790 81 81 ILE CG1 C 29.793 0.2 1 791 81 81 ILE CG2 C 18.53 0.2 1 792 81 81 ILE N N 118.25 0.2 1 793 82 82 ARG H H 8.218 0.02 1 794 82 82 ARG HA H 4.297 0.02 1 795 82 82 ARG HB2 H 1.727 0.02 2 796 82 82 ARG HB3 H 1.953 0.02 2 797 82 82 ARG HD2 H 3.211 0.02 2 798 82 82 ARG HD3 H 3.211 0.02 2 799 82 82 ARG HG2 H 1.722 0.02 2 800 82 82 ARG HG3 H 1.722 0.02 2 801 82 82 ARG C C 177.019 0.2 1 802 82 82 ARG CA C 58.576 0.2 1 803 82 82 ARG CB C 29.93 0.2 1 804 82 82 ARG CD C 41.712 0.2 1 805 82 82 ARG CG C 27.271 0.02 1 806 82 82 ARG N N 119.442 0.2 1 807 83 83 GLN H H 8.04 0.02 1 808 83 83 GLN HA H 4.31 0.02 1 809 83 83 GLN HB2 H 1.955 0.02 1 810 83 83 GLN HE21 H 7.32 0.02 1 811 83 83 GLN HE22 H 6.708 0.02 1 812 83 83 GLN HG2 H 2.27 0.02 2 813 83 83 GLN HG3 H 2.27 0.02 2 814 83 83 GLN C C 175.594 0.2 1 815 83 83 GLN CA C 58.488 0.2 1 816 83 83 GLN CB C 27.993 0.2 1 817 83 83 GLN CG C 32.3 0.2 1 818 83 83 GLN N N 118.039 0.2 1 819 83 83 GLN NE2 N 110.263 0.2 1 820 84 84 ILE H H 8.181 0.02 1 821 84 84 ILE HA H 4.418 0.02 1 822 84 84 ILE HB H 2.074 0.02 1 823 84 84 ILE HD1 H 0.856 0.02 1 824 84 84 ILE HG12 H 1.259 0.02 1 825 84 84 ILE HG13 H 1.468 0.02 1 826 84 84 ILE HG2 H 1.017 0.02 1 827 84 84 ILE CA C 59.104 0.2 1 828 84 84 ILE CB C 37.972 0.2 1 829 84 84 ILE CD1 C 12.851 0.2 1 830 84 84 ILE CG1 C 24.141 0.2 1 831 84 84 ILE CG2 C 16.627 0.2 1 832 84 84 ILE N N 118.564 0.2 1 833 85 85 GLU H H 8.599 0.02 1 834 85 85 GLU HA H 4.196 0.02 1 835 85 85 GLU HB2 H 2.079 0.02 1 836 85 85 GLU HB3 H 2.179 0.02 1 837 85 85 GLU HG2 H 2.298 0.02 1 838 85 85 GLU C C 178.159 0.2 1 839 85 85 GLU CA C 59.192 0.2 1 840 85 85 GLU CB C 27.875 0.2 1 841 85 85 GLU CG C 32.867 0.2 1 842 85 85 GLU N N 119.323 0.2 1 843 86 86 ALA H H 8.195 0.02 1 844 86 86 ALA HA H 4.072 0.02 1 845 86 86 ALA HB H 1.481 0.02 1 846 86 86 ALA C C 179.602 0.2 1 847 86 86 ALA CA C 55.318 0.2 1 848 86 86 ALA CB C 17.925 0.2 1 849 86 86 ALA N N 120.175 0.2 1 850 87 87 LYS H H 7.718 0.02 1 851 87 87 LYS HA H 4.417 0.02 1 852 87 87 LYS HB2 H 1.891 0.02 1 853 87 87 LYS HB3 H 1.955 0.02 1 854 87 87 LYS HD2 H 1.722 0.02 2 855 87 87 LYS HD3 H 1.722 0.02 2 856 87 87 LYS HE2 H 3.02 0.02 2 857 87 87 LYS HE3 H 3.02 0.02 2 858 87 87 LYS HG2 H 1.483 0.02 2 859 87 87 LYS HG3 H 1.483 0.02 2 860 87 87 LYS C C 175.6 0.2 1 861 87 87 LYS CA C 55.289 0.2 1 862 87 87 LYS CB C 32.924 0.2 1 863 87 87 LYS CD C 29.072 0.2 1 864 87 87 LYS CE C 41.614 0.2 1 865 87 87 LYS CG C 25.432 0.2 1 866 87 87 LYS N N 117.62 0.2 1 867 88 88 ALA H H 8.159 0.02 1 868 88 88 ALA HA H 4.069 0.02 1 869 88 88 ALA HB H 1.486 0.02 1 870 88 88 ALA C C 178.229 0.2 1 871 88 88 ALA CA C 52.911 0.2 1 872 88 88 ALA CB C 18.131 0.2 1 873 88 88 ALA N N 122.506 0.2 1 874 89 89 LEU H H 8.144 0.02 1 875 89 89 LEU HA H 4.308 0.02 1 876 89 89 LEU HB2 H 1.612 0.02 2 877 89 89 LEU HB3 H 1.612 0.02 2 878 89 89 LEU HD1 H 0.9 0.02 1 879 89 89 LEU HG H 1.616 0.2 1 880 89 89 LEU C C 177.75 0.2 1 881 89 89 LEU CA C 55.318 0.2 1 882 89 89 LEU CB C 42.316 0.2 1 883 89 89 LEU CD1 C 23.534 0.2 1 884 89 89 LEU CD2 C 24.728 0.2 1 885 89 89 LEU CG C 27.252 0.2 1 886 89 89 LEU N N 123.423 0.2 1 887 90 90 ARG H H 8.075 0.02 1 888 90 90 ARG HA H 4.146 0.02 1 889 90 90 ARG HB2 H 1.863 0.02 1 890 90 90 ARG HB3 H 1.955 0.02 1 891 90 90 ARG HD2 H 3.247 0.02 2 892 90 90 ARG HD3 H 3.247 0.02 2 893 90 90 ARG HG2 H 1.801 0.02 2 894 90 90 ARG HG3 H 1.801 0.02 2 895 90 90 ARG C C 177.524 0.2 1 896 90 90 ARG CA C 57.567 0.2 1 897 90 90 ARG CB C 30.33 0.2 1 898 90 90 ARG CD C 43.498 0.2 1 899 90 90 ARG CG C 27.906 0.2 1 900 90 90 ARG N N 120.57 0.2 1 901 91 91 LYS H H 7.703 0.02 1 902 91 91 LYS HA H 4.193 0.02 1 903 91 91 LYS HB2 H 1.907 0.02 1 904 91 91 LYS HB3 H 1.955 0.02 1 905 91 91 LYS HD2 H 1.699 0.02 2 906 91 91 LYS HD3 H 1.699 0.02 2 907 91 91 LYS HE2 H 3.031 0.02 2 908 91 91 LYS HE3 H 3.031 0.02 2 909 91 91 LYS HG2 H 1.493 0.02 2 910 91 91 LYS HG3 H 1.493 0.02 2 911 91 91 LYS C C 177.106 0.2 1 912 91 91 LYS CA C 57.259 0.2 1 913 91 91 LYS CB C 32.84 0.2 1 914 91 91 LYS CD C 29.153 0.2 1 915 91 91 LYS CE C 42.214 0.2 1 916 91 91 LYS CG C 24.787 0.2 1 917 91 91 LYS N N 118.13 0.2 1 918 92 92 LEU H H 7.78 0.02 1 919 92 92 LEU HA H 4.314 0.02 1 920 92 92 LEU HB2 H 1.728 0.02 2 921 92 92 LEU HB3 H 1.728 0.02 2 922 92 92 LEU HD1 H 0.851 0.02 1 923 92 92 LEU HD2 H 0.901 0.02 1 924 92 92 LEU HG H 1.53 0.02 1 925 92 92 LEU C C 177.289 0.2 1 926 92 92 LEU CA C 55.542 0.2 1 927 92 92 LEU CB C 42.305 0.2 1 928 92 92 LEU CD1 C 22.916 0.2 1 929 92 92 LEU CD2 C 24.787 0.2 1 930 92 92 LEU CG C 26.622 0.2 1 931 92 92 LEU N N 119.681 0.2 1 932 93 93 ARG H H 7.961 0.02 1 933 93 93 ARG HA H 4.3 0.02 1 934 93 93 ARG HB2 H 1.614 0.02 1 935 93 93 ARG HB3 H 1.732 0.02 1 936 93 93 ARG HD2 H 3.183 0.02 1 937 93 93 ARG HD3 H 3.207 0.02 1 938 93 93 ARG HG2 H 1.679 0.02 2 939 93 93 ARG HG3 H 1.679 0.02 2 940 93 93 ARG C C 177.798 0.2 1 941 93 93 ARG CA C 56.57 0.2 1 942 93 93 ARG CB C 30.565 0.2 1 943 93 93 ARG CD C 43.425 0.2 1 944 93 93 ARG CG C 27.282 0.2 1 945 93 93 ARG N N 119.052 0.2 1 946 94 94 HIS H H 8.281 0.02 1 947 94 94 HIS HA H 4.658 0.02 1 948 94 94 HIS HB2 H 3.225 0.02 1 949 94 94 HIS HB3 H 3.28 0.02 1 950 94 94 HIS CA C 53.458 0.2 1 951 94 94 HIS CB C 28.628 0.2 1 952 94 94 HIS N N 118.157 0.2 1 953 95 95 PRO HA H 4.546 0.02 1 954 95 95 PRO HB2 H 1.959 0.02 1 955 95 95 PRO HB3 H 2.194 0.02 1 956 95 95 PRO HD2 H 3.606 0.02 1 957 95 95 PRO HG2 H 1.998 0.02 2 958 95 95 PRO HG3 H 1.998 0.02 2 959 95 95 PRO C C 176.601 0.2 1 960 95 95 PRO CA C 62.997 0.2 1 961 95 95 PRO CB C 32.267 0.2 1 962 95 95 PRO CD C 50.414 0.2 1 963 95 95 PRO CG C 27.227 0.2 1 964 96 96 SER H H 8.273 0.02 1 965 96 96 SER HA H 4.538 0.02 1 966 96 96 SER HB2 H 3.948 0.02 2 967 96 96 SER HB3 H 3.948 0.02 2 968 96 96 SER C C 174.777 0.2 1 969 96 96 SER CA C 58.507 0.2 1 970 96 96 SER CB C 64.67 0.2 1 971 96 96 SER N N 116.032 0.2 1 972 97 97 ARG H H 8.672 0.02 1 973 97 97 ARG HA H 4.186 0.02 1 974 97 97 ARG HB2 H 1.838 0.02 1 975 97 97 ARG HB3 H 1.93 0.02 1 976 97 97 ARG HD2 H 3.221 0.02 2 977 97 97 ARG HD3 H 3.221 0.02 2 978 97 97 ARG HG2 H 1.724 0.02 2 979 97 97 ARG HG3 H 1.724 0.02 2 980 97 97 ARG C C 177.218 0.2 1 981 97 97 ARG CA C 58.36 0.2 1 982 97 97 ARG CB C 30.506 0.2 1 983 97 97 ARG CD C 43.456 0.2 1 984 97 97 ARG CG C 27.245 0.2 1 985 97 97 ARG N N 122.528 0.2 1 986 98 98 SER H H 8.273 0.02 1 987 98 98 SER HA H 4.193 0.02 1 988 98 98 SER HB2 H 3.837 0.02 2 989 98 98 SER HB3 H 3.837 0.02 2 990 98 98 SER C C 175.791 0.2 1 991 98 98 SER CA C 60.326 0.2 1 992 98 98 SER CB C 63.056 0.2 1 993 98 98 SER N N 113.375 0.2 1 994 99 99 GLU H H 7.903 0.02 1 995 99 99 GLU HA H 4.182 0.02 1 996 99 99 GLU HB2 H 2.091 0.02 2 997 99 99 GLU HB3 H 2.179 0.02 2 998 99 99 GLU HG2 H 2.402 0.02 2 999 99 99 GLU HG3 H 2.439 0.02 2 1000 99 99 GLU C C 177.528 0.2 1 1001 99 99 GLU CA C 57.832 0.2 1 1002 99 99 GLU CB C 28.628 0.2 1 1003 99 99 GLU CG C 33.624 0.2 1 1004 99 99 GLU N N 121.611 0.2 1 1005 100 100 VAL H H 7.969 0.02 1 1006 100 100 VAL HA H 4.185 0.02 1 1007 100 100 VAL HB H 2.184 0.02 1 1008 100 100 VAL HG1 H 0.907 0.02 1 1009 100 100 VAL HG2 H 1.006 0.02 1 1010 100 100 VAL C C 177.349 0.2 1 1011 100 100 VAL CA C 59.163 0.2 1 1012 100 100 VAL CB C 32.248 0.2 1 1013 100 100 VAL CG1 C 19.112 0.2 1 1014 100 100 VAL CG2 C 21.049 0.2 1 1015 100 100 VAL N N 120.38 0.2 1 1016 101 101 LEU H H 8.153 0.02 1 1017 101 101 LEU HA H 4.299 0.02 1 1018 101 101 LEU HB2 H 1.61 0.02 2 1019 101 101 LEU HB3 H 1.61 0.02 2 1020 101 101 LEU HD1 H 0.892 0.02 1 1021 101 101 LEU HG H 1.607 0.02 1 1022 101 101 LEU C C 178.231 0.2 1 1023 101 101 LEU CA C 54.085 0.2 1 1024 101 101 LEU CB C 41.611 0.2 1 1025 101 101 LEU CD1 C 23.495 0.2 1 1026 101 101 LEU CD2 C 24.767 0.2 1 1027 101 101 LEU CG C 26.704 0.2 1 1028 101 101 LEU N N 121.6 0.2 1 1029 102 102 ARG H H 8.043 0.02 1 1030 102 102 ARG HA H 4.094 0.02 1 1031 102 102 ARG HB2 H 1.76 0.02 1 1032 102 102 ARG HB3 H 1.868 0.02 1 1033 102 102 ARG HD2 H 3.151 0.02 2 1034 102 102 ARG HD3 H 3.151 0.02 2 1035 102 102 ARG HG2 H 1.797 0.02 2 1036 102 102 ARG HG3 H 1.797 0.02 2 1037 102 102 ARG C C 177.412 0.2 1 1038 102 102 ARG CA C 58.095 0.2 1 1039 102 102 ARG CB C 30.036 0.2 1 1040 102 102 ARG CD C 43.058 0.2 1 1041 102 102 ARG CG C 27.576 0.2 1 1042 102 102 ARG N N 119.854 0.2 1 1043 103 103 SER H H 7.878 0.02 1 1044 103 103 SER HA H 4.307 0.02 1 1045 103 103 SER HB2 H 3.841 0.02 2 1046 103 103 SER HB3 H 3.887 0.02 2 1047 103 103 SER C C 175 0.2 1 1048 103 103 SER CA C 60.268 0.2 1 1049 103 103 SER CB C 63.408 0.2 1 1050 103 103 SER N N 114.482 0.2 1 1051 104 104 PHE H H 7.889 0.02 1 1052 104 104 PHE HA H 4.546 0.02 1 1053 104 104 PHE HB2 H 3.137 0.02 2 1054 104 104 PHE HB3 H 3.258 0.02 2 1055 104 104 PHE C C 176.315 0.2 1 1056 104 104 PHE CA C 58.888 0.2 1 1057 104 104 PHE CB C 39.223 0.2 1 1058 104 104 PHE N N 120.575 0.2 1 1059 105 105 LEU H H 7.911 0.02 1 1060 105 105 LEU HA H 4.303 0.02 1 1061 105 105 LEU HB2 H 1.6 0.02 2 1062 105 105 LEU HB3 H 1.684 0.02 2 1063 105 105 LEU HD1 H 0.865 0.02 1 1064 105 105 LEU HD2 H 0.925 0.02 1 1065 105 105 LEU HG H 1.574 0.02 1 1066 105 105 LEU C C 177.023 0.2 1 1067 105 105 LEU CA C 55.454 0.2 1 1068 105 105 LEU CB C 42.305 0.2 1 1069 105 105 LEU CD1 C 22.916 0.2 1 1070 105 105 LEU CD2 C 24.824 0.2 1 1071 105 105 LEU CG C 26.658 0.2 1 1072 105 105 LEU N N 119.53 0.2 1 1073 106 106 ASP H H 8.027 0.02 1 1074 106 106 ASP HA H 4.773 0.02 1 1075 106 106 ASP HB2 H 1.607 0.02 2 1076 106 106 ASP HB3 H 1.673 0.02 2 1077 106 106 ASP C C 176.407 0.2 1 1078 106 106 ASP CA C 52.842 0.2 1 1079 106 106 ASP CB C 39.165 0.2 1 1080 106 106 ASP N N 117.49 0.2 1 1081 107 107 ASP H H 7.897 0.02 1 1082 107 107 ASP CA C 52.358 0.2 1 1083 107 107 ASP CB C 39.414 0.2 1 1084 107 107 ASP N N 120.245 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details '0.01, 0.09, 0.17, 0.29, 0.41, 0.55, 0.69, 0.85, 1.01, 1.25' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name '4 sigma70' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 SER N 1.9577 0.1225 2 4 SER N 1.6597 0.0257 3 5 HIS N 1.419 0.0164 4 6 HIS N 1.4224 0.0236 5 7 HIS N 1.2246 0.0218 6 8 HIS N 1.4106 0.0852 7 9 HIS N 1.3629 0.0471 8 10 HIS N 1.34 0.0393 9 11 SER N 1.2684 0.0604 10 12 SER N 1.2108 0.0337 11 13 GLY N 1.2188 0.0644 12 14 LEU N 1.2748 0.0211 13 15 VAL N 1.1714 0.0335 14 17 ARG N 1.2533 0.033 15 18 GLY N 1.3865 0.0448 16 19 SER N 1.3504 0.0446 17 20 HIS N 1.5251 0.0508 18 21 MET N 1.3554 0.0518 19 22 LEU N 1.1576 0.0364 20 23 GLU N 1.2438 0.0232 21 24 LEU N 1.2204 0.0328 22 26 LEU N 1.2579 0.0207 23 27 ASP N 1.3247 0.0368 24 28 SER N 1.3074 0.035 25 29 ALA N 1.3973 0.0459 26 30 THR N 1.2942 0.0274 27 31 THR N 1.3222 0.0285 28 32 GLU N 1.2556 0.0259 29 33 SER N 1.4166 0.0235 30 34 LEU N 1.2064 0.0207 31 35 ARG N 1.1947 0.0348 32 36 ALA N 1.1299 0.0247 33 37 ALA N 1.393 0.0706 34 38 THR N 1.2027 0.0372 35 39 HIS N 1.2447 0.0513 36 40 ASP N 1.3087 0.0588 37 41 VAL N 1.185 0.0349 38 42 LEU N 1.1629 0.0537 39 43 ALA N 1.3353 0.0612 40 44 GLY N 1.3438 0.0395 41 45 LEU N 1.1837 0.0489 42 46 THR N 1.1502 0.0431 43 47 ALA N 1.2835 0.0534 44 48 ARG N 1.2919 0.0718 45 49 GLU N 1.3422 0.057 46 50 ALA N 1.3804 0.0924 47 51 LYS N 1.3688 0.06 48 52 VAL N 1.5671 0.0808 49 53 LEU N 1.3242 0.0919 50 54 ARG N 1.2779 0.0406 51 55 MET N 1.2461 0.0854 52 56 ARG N 1.2816 0.0611 53 57 PHE N 1.1805 0.0758 54 58 GLY N 1.3205 0.099 55 59 ILE N 1.4606 0.0666 56 60 ASP N 1.549 0.0352 57 61 MET N 1.4959 0.0403 58 62 ASN N 1.68 0.0263 59 63 THR N 1.8045 0.0296 60 64 ASP N 2.0153 0.0687 61 65 TYR N 1.8367 0.0652 62 66 THR N 0.9317 0.0079 63 67 LEU N 1.9577 0.1225 64 68 GLU N 1.6597 0.0257 65 69 GLU N 1.419 0.0164 66 70 VAL N 1.4224 0.0236 67 71 GLY N 1.2246 0.0218 68 72 LYS N 1.4106 0.0852 69 73 GLN N 1.3629 0.0471 70 75 ASP N 1.34 0.0393 71 76 VAL N 1.2684 0.0604 72 77 THR N 1.2108 0.0337 73 78 ARG N 1.2188 0.0644 74 79 GLU N 1.2748 0.0211 75 80 ARG N 1.1714 0.0335 76 81 ILE N 1.2533 0.033 77 82 ARG N 1.3865 0.0448 78 83 GLN N 1.3504 0.0446 79 84 ILE N 1.5251 0.0508 80 85 GLU N 1.3554 0.0518 81 86 ALA N 1.1576 0.0364 82 87 LYS N 1.2438 0.0232 83 88 ALA N 1.2204 0.0328 84 89 LEU N 1.2579 0.0207 85 90 ARG N 1.3247 0.0368 86 91 LYS N 1.3074 0.035 87 92 LEU N 1.3973 0.0459 88 93 ARG N 1.2942 0.0274 89 94 HIS N 1.3222 0.0285 90 96 SER N 1.2556 0.0259 91 97 ARG N 1.4166 0.0235 92 98 SER N 1.2064 0.0207 93 99 GLU N 1.1947 0.0348 94 100 VAL N 1.1299 0.0247 95 101 LEU N 1.393 0.0706 96 102 ARG N 1.2027 0.0372 97 103 SER N 1.2447 0.0513 98 104 PHE N 1.3087 0.0588 99 105 LEU N 1.185 0.0349 100 106 ASP N 1.1629 0.0537 101 107 ASP N 1.3353 0.0612 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details '0.01, 0.03, 0.05, 0.09, 0.13, 0.17, 0.21, 0.25' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name '4 sigma70' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 SER N 0.6453 0.0224 . . 2 4 SER N 0.7445 0.0669 . . 3 5 HIS N 0.5235 0.0125 . . 4 6 HIS N 0.5124 0.0177 . . 5 7 HIS N 0.4319 0.0228 . . 6 8 HIS N 0.3972 0.016 . . 7 9 HIS N 0.3451 0.00782 . . 8 10 HIS N 0.3628 0.0157 . . 9 11 SER N 0.2768 0.0122 . . 10 12 SER N 0.4488 0.0106 . . 11 13 GLY N 0.3825 0.015 . . 12 14 LEU N 0.2879 0.0114 . . 13 15 VAL N 0.2554 0.0155 . . 14 17 ARG N 0.2966 0.0185 . . 15 18 GLY N 0.2643 0.0172 . . 16 19 SER N 0.2292 0.0131 . . 17 20 HIS N 0.2719 0.0113 . . 18 21 MET N 0.216 0.00564 . . 19 22 LEU N 0.2084 0.00868 . . 20 23 GLU N 0.4353 0.0165 . . 21 24 LEU N 0.1671 0.0133 . . 22 26 LEU N 0.1132 0.00856 . . 23 27 ASP N 0.1069 0.00992 . . 24 28 SER N 0.112 0.00864 . . 25 29 ALA N 0.06869 0.00392 . . 26 30 THR N 0.05712 0.00587 . . 27 31 THR N 0.06045 0.00349 . . 28 32 GLU N 0.04628 0.00282 . . 29 33 SER N 0.1285 0.00928 . . 30 34 LEU N 0.1212 0.012 . . 31 35 ARG N 0.04055 0.00322 . . 32 36 ALA N 0.04884 0.00957 . . 33 37 ALA N 0.03872 0.00207 . . 34 38 THR N 0.03755 0.00361 . . 35 39 HIS N 0.04756 0.00593 . . 36 40 ASP N 0.07742 0.0064 . . 37 41 VAL N 0.2087 0.00467 . . 38 42 LEU N 0.07539 0.0114 . . 39 43 ALA N 0.053 0.00308 . . 40 44 GLY N 0.04651 0.00462 . . 41 45 LEU N 0.08563 0.0149 . . 42 46 THR N 0.1004 0.00676 . . 43 47 ALA N 0.1019 0.018 . . 44 48 ARG N 0.04142 0.00299 . . 45 49 GLU N 0.04862 0.004 . . 46 50 ALA N 0.214 0.0248 . . 47 51 LYS N 0.04315 0.00601 . . 48 52 VAL N 0.04987 0.00483 . . 49 53 LEU N 0.07168 0.00894 . . 50 54 ARG N 0.09481 0.00482 . . 51 55 MET N 0.0399 0.00356 . . 52 56 ARG N 0.2849 0.065 . . 53 57 PHE N 0.1607 0.0197 . . 54 58 GLY N 0.0474 0.00499 . . 55 59 ILE N 0.09343 0.00371 . . 56 60 ASP N 0.04163 0.00205 . . 57 61 MET N 0.05079 0.00567 . . 58 62 ASN N 0.05543 0.00733 . . 59 63 THR N 0.04776 0.00551 . . 60 64 ASP N 0.03799 0.00163 . . 61 65 TYR N 0.4599 0.0703 . . 62 66 THR N 0.2147 0.0576 . . 63 67 LEU N 0.1392 0.0235 . . 64 68 GLU N 0.07157 0.00625 . . 65 69 GLU N 0.05984 0.00464 . . 66 70 VAL N 0.1121 0.0094 . . 67 71 GLY N 0.02931 0.00531 . . 68 72 LYS N 0.08859 0.00191 . . 69 73 GLN N 0.04542 0.00417 . . 70 75 ASP N 0.03524 0.00213 . . 71 76 VAL N 0.07322 0.0107 . . 72 77 THR N 0.04567 0.00592 . . 73 78 ARG N 0.04781 0.00606 . . 74 79 GLU N 0.04608 0.00563 . . 75 80 ARG N 0.3826 0.00867 . . 76 81 ILE N 0.1367 0.00917 . . 77 82 ARG N 0.1617 0.0191 . . 78 83 GLN N 0.04201 0.00263 . . 79 84 ILE N 0.2021 0.043 . . 80 85 GLU N 0.04264 0.00678 . . 81 86 ALA N 0.05797 0.0137 . . 82 87 LYS N 0.03464 0.00363 . . 83 88 ALA N 0.469 0.033 . . 84 89 LEU N 0.1372 0.0177 . . 85 90 ARG N 0.2247 0.00371 . . 86 91 LYS N 0.05192 0.00367 . . 87 92 LEU N 0.05559 0.00366 . . 88 93 ARG N 0.08075 0.00469 . . 89 94 HIS N 0.1276 0.00396 . . 90 96 SER N 0.06799 0.00295 . . 91 97 ARG N 0.1264 0.00255 . . 92 98 SER N 0.113 0.00584 . . 93 99 GLU N 0.0938 0.00747 . . 94 100 VAL N 0.1368 0.00575 . . 95 101 LEU N 0.03717 0.00378 . . 96 102 ARG N 0.1106 0.0134 . . 97 103 SER N 0.1254 0.00367 . . 98 104 PHE N 0.1917 0.00566 . . 99 105 LEU N 0.09867 0.00614 . . 100 106 ASP N 0.1581 0.00484 . . 101 107 ASP N 0.1684 0.00555 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '{1H-} -15N NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name '4 sigma70' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1.56E+07 _NOE_reference_description 'the highest i,i+3 peak in helical regions' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 SER -0.755021667 -0.101981042 4 SER -0.841214292 -0.067737341 5 HIS 0.07153065 0.016848012 6 HIS -0.062846391 -0.011265468 7 HIS -0.132338861 -0.014415827 8 HIS 0.100956185 0.012137016 9 HIS 0.197168591 0.029640939 10 HIS 0.087956978 0.016482725 11 SER 0.217794493 0.023266324 12 SER 0.296657579 0.060279185 13 GLY -0.157290701 -0.013935992 14 LEU 0.407696173 0.095357337 15 VAL 0.350703425 0.052722285 17 ARG 0.031299169 0.005321411 18 GLY 0.016095481 0.002162433 19 SER 0.152828758 0.030689674 20 HIS 0.405713235 0.130134694 21 MET 0.386988986 0.104005045 22 LEU 0.136891615 0.036390004 24 LEU 0.399299178 0.052936892 26 LEU 0.64274062 0.091445525 27 ASP 0.480553177 0.118439543 28 SER 0.459568595 0.099840682 29 ALA 0.529806647 0.060694664 30 THR 0.439089301 0.049996444 31 THR 0.551186582 0.143830129 32 GLU 0.585534628 0.032774251 33 SER 0.44250238 0.072927023 34 LEU 0.400901709 0.040704852 35 ARG 0.547059699 0.15003106 36 ALA 0.561935504 0.101343319 37 ALA 0.533805852 0.089914204 38 THR 0.601843723 0.106960685 39 HIS 0.642054915 0.189979916 40 ASP 0.420068299 0.078084132 41 VAL 0.188642893 0.171626159 42 LEU 0.41332718 0.140629676 43 ALA 0.86736867 0.117466827 44 GLY 0.6144479 0.082583261 45 LEU 0.809822017 0.834120216 46 THR 0.578401791 0.153913575 47 ALA 0.990367908 0.206388965 48 ARG 0.567703822 0.151338595 49 GLU 0.579941659 0.043676961 50 ALA 0.778496785 0.070495882 51 LYS 0.646749176 0.121569923 52 VAL 0.671239206 0.249502421 53 LEU 0.388435668 0.081606627 54 ARG 0.660331681 0.111877025 55 MET 0.640572223 0.547943922 56 ARG 0.255173799 0.044418569 57 PHE 0.442742244 0.023532073 58 GLY 0.645333574 0.064381525 59 ILE 0.776530681 0.147303592 60 ASP 0.539287392 0.156426813 61 MET 0.6883912 0.105505917 62 ASN 0.55324146 0.059101105 63 THR 0.67994797 0.336115139 64 ASP 0.544578918 0.043501597 65 TYR 0.087706337 0.01780633 66 THR 0.101838537 0.011911627 67 LEU 0.099389456 0.038264941 68 GLU 0.784293613 0.59253629 69 GLU 0.771584949 0.290421541 70 VAL 0.852592036 0.025089974 71 GLY 0.598800547 0.076594993 72 LYS 1.03471027 0.11194494 73 GLN 0.723238997 0.434641967 75 ASP 0.76396235 0.197305017 76 VAL 0.662975556 0.510465347 77 THR 0.473668925 1.241957393 78 ARG 0.736873913 0.09642918 79 GLU 0.527946325 0.346501755 80 ARG 0.538057349 0 81 ILE 0.68337358 0.107576547 82 ARG 0.904915578 0.121622808 83 GLN 0.625383596 0.19881396 84 ILE 1.063341466 0.165160584 85 GLU -1.002505124 -0.003007515 86 ALA 0.559657688 0.111359224 87 LYS 0.72446473 0.189905132 88 ALA 0.089969177 0.01682592 89 LEU 0.322083301 0.028139465 90 ARG 0.166851596 0.034113297 91 LYS 0.508334748 0.147491556 92 LEU 0.350214655 0.265522996 93 ARG 0.395394877 0.324386015 94 HIS 0.552968728 0.137229861 96 SER 0.45885922 0.076847618 97 ARG 0.38519635 0.065602229 98 SER 0.624615479 0.181325777 99 GLU 0.554190973 0.107067918 100 VAL 0.507907502 0.086197754 101 LEU 0.629729211 0.147765124 102 ARG 0.573040689 0.190677083 103 SER 0.383305678 0.080053095 104 PHE 0.237125884 0.090408111 105 LEU 0.383726203 0.09429442 106 ASP 0.681296587 0.116647049 107 ASP -0.749460779 -6.387096296 stop_ save_